USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 387 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 8 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 25 SER OG : rot 32:sc= 0.176 USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0788) USER MOD Single : A 33 GLN : amide:sc= -0.0136 K(o=-0.014,f=-2.5) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.996 K(o=-1,f=-3.1!) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0.177 K(o=0.18,f=-1.4!) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 9.210 -1.769 -5.189 1.00 0.00 N ATOM 67 CA GLN A 8 9.471 -1.019 -3.967 1.00 0.00 C ATOM 68 C GLN A 8 8.496 -1.419 -2.864 1.00 0.00 C ATOM 69 O GLN A 8 7.302 -1.127 -2.941 1.00 0.00 O ATOM 70 CB GLN A 8 9.368 0.484 -4.234 1.00 0.00 C ATOM 71 CG GLN A 8 10.451 1.013 -5.160 1.00 0.00 C ATOM 72 CD GLN A 8 10.074 0.899 -6.624 1.00 0.00 C ATOM 73 OE1 GLN A 8 9.235 1.651 -7.120 1.00 0.00 O ATOM 74 NE2 GLN A 8 10.695 -0.043 -7.324 1.00 0.00 N ATOM 0 HA GLN A 8 10.483 -1.254 -3.636 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.392 0.701 -4.668 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.421 1.018 -3.285 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.650 2.057 -4.920 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.375 0.463 -4.983 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.384 -0.644 -6.872 1.00 0.00 H new ATOM 0 HE22 GLN A 8 10.483 -0.166 -8.314 1.00 0.00 H new ATOM 83 N TYR A 9 9.012 -2.089 -1.840 1.00 0.00 N ATOM 84 CA TYR A 9 8.187 -2.532 -0.722 1.00 0.00 C ATOM 85 C TYR A 9 8.213 -1.512 0.412 1.00 0.00 C ATOM 86 O TYR A 9 9.229 -0.859 0.653 1.00 0.00 O ATOM 87 CB TYR A 9 8.669 -3.891 -0.212 1.00 0.00 C ATOM 88 CG TYR A 9 8.926 -4.894 -1.314 1.00 0.00 C ATOM 89 CD1 TYR A 9 7.875 -5.541 -1.951 1.00 0.00 C ATOM 90 CD2 TYR A 9 10.222 -5.195 -1.717 1.00 0.00 C ATOM 91 CE1 TYR A 9 8.106 -6.459 -2.957 1.00 0.00 C ATOM 92 CE2 TYR A 9 10.462 -6.110 -2.723 1.00 0.00 C ATOM 93 CZ TYR A 9 9.401 -6.740 -3.340 1.00 0.00 C ATOM 94 OH TYR A 9 9.636 -7.653 -4.343 1.00 0.00 O ATOM 0 H TYR A 9 9.998 -2.337 -1.761 1.00 0.00 H new ATOM 0 HA TYR A 9 7.161 -2.628 -1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 9 9.585 -3.751 0.361 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.924 -4.298 0.472 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.860 -5.323 -1.655 1.00 0.00 H new ATOM 0 HD2 TYR A 9 11.055 -4.705 -1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 9 7.277 -6.954 -3.441 1.00 0.00 H new ATOM 0 HE2 TYR A 9 11.475 -6.331 -3.025 1.00 0.00 H new ATOM 0 HH TYR A 9 10.601 -7.734 -4.492 1.00 0.00 H new ATOM 104 N PHE A 10 7.088 -1.380 1.107 1.00 0.00 N ATOM 105 CA PHE A 10 6.979 -0.440 2.216 1.00 0.00 C ATOM 106 C PHE A 10 6.262 -1.079 3.402 1.00 0.00 C ATOM 107 O PHE A 10 5.571 -2.087 3.255 1.00 0.00 O ATOM 108 CB PHE A 10 6.233 0.820 1.774 1.00 0.00 C ATOM 109 CG PHE A 10 7.115 1.833 1.101 1.00 0.00 C ATOM 110 CD1 PHE A 10 7.642 1.587 -0.156 1.00 0.00 C ATOM 111 CD2 PHE A 10 7.417 3.032 1.727 1.00 0.00 C ATOM 112 CE1 PHE A 10 8.454 2.517 -0.778 1.00 0.00 C ATOM 113 CE2 PHE A 10 8.228 3.966 1.110 1.00 0.00 C ATOM 114 CZ PHE A 10 8.748 3.708 -0.144 1.00 0.00 C ATOM 0 H PHE A 10 6.238 -1.913 0.921 1.00 0.00 H new ATOM 0 HA PHE A 10 7.987 -0.166 2.527 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.431 0.538 1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.764 1.279 2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.416 0.657 -0.656 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.014 3.239 2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.858 2.312 -1.758 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.455 4.897 1.608 1.00 0.00 H new ATOM 0 HZ PHE A 10 9.383 4.436 -0.627 1.00 0.00 H new ATOM 124 N VAL A 11 6.433 -0.485 4.579 1.00 0.00 N ATOM 125 CA VAL A 11 5.803 -0.994 5.791 1.00 0.00 C ATOM 126 C VAL A 11 5.006 0.098 6.497 1.00 0.00 C ATOM 127 O VAL A 11 5.509 1.197 6.725 1.00 0.00 O ATOM 128 CB VAL A 11 6.847 -1.566 6.769 1.00 0.00 C ATOM 129 CG1 VAL A 11 7.820 -0.481 7.205 1.00 0.00 C ATOM 130 CG2 VAL A 11 6.161 -2.194 7.973 1.00 0.00 C ATOM 0 H VAL A 11 7.003 0.349 4.719 1.00 0.00 H new ATOM 0 HA VAL A 11 5.127 -1.792 5.485 1.00 0.00 H new ATOM 0 HB VAL A 11 7.413 -2.344 6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.550 -0.903 7.896 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.335 -0.082 6.331 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.273 0.321 7.701 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.913 -2.593 8.653 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.569 -1.439 8.489 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.509 -3.001 7.640 1.00 0.00 H new ATOM 140 N ALA A 12 3.761 -0.214 6.840 1.00 0.00 N ATOM 141 CA ALA A 12 2.895 0.740 7.522 1.00 0.00 C ATOM 142 C ALA A 12 3.319 0.925 8.975 1.00 0.00 C ATOM 143 O ALA A 12 3.407 -0.041 9.734 1.00 0.00 O ATOM 144 CB ALA A 12 1.445 0.283 7.447 1.00 0.00 C ATOM 0 H ALA A 12 3.329 -1.120 6.657 1.00 0.00 H new ATOM 0 HA ALA A 12 2.988 1.702 7.019 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.809 1.004 7.960 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.140 0.209 6.403 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.346 -0.692 7.924 1.00 0.00 H new ATOM 150 N LEU A 13 3.581 2.170 9.355 1.00 0.00 N ATOM 151 CA LEU A 13 3.997 2.482 10.718 1.00 0.00 C ATOM 152 C LEU A 13 2.788 2.634 11.635 1.00 0.00 C ATOM 153 O LEU A 13 2.860 2.341 12.829 1.00 0.00 O ATOM 154 CB LEU A 13 4.830 3.765 10.737 1.00 0.00 C ATOM 155 CG LEU A 13 5.923 3.872 9.672 1.00 0.00 C ATOM 156 CD1 LEU A 13 6.161 5.326 9.296 1.00 0.00 C ATOM 157 CD2 LEU A 13 7.211 3.228 10.164 1.00 0.00 C ATOM 0 H LEU A 13 3.513 2.980 8.739 1.00 0.00 H new ATOM 0 HA LEU A 13 4.606 1.655 11.084 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.156 4.614 10.623 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.296 3.857 11.718 1.00 0.00 H new ATOM 0 HG LEU A 13 5.590 3.338 8.782 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.942 5.383 8.537 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.240 5.755 8.902 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.472 5.884 10.179 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.978 3.313 9.394 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.548 3.734 11.069 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.031 2.175 10.382 1.00 0.00 H new ATOM 169 N PHE A 14 1.676 3.091 11.069 1.00 0.00 N ATOM 170 CA PHE A 14 0.450 3.281 11.836 1.00 0.00 C ATOM 171 C PHE A 14 -0.762 2.784 11.054 1.00 0.00 C ATOM 172 O PHE A 14 -0.739 2.722 9.824 1.00 0.00 O ATOM 173 CB PHE A 14 0.270 4.758 12.194 1.00 0.00 C ATOM 174 CG PHE A 14 1.556 5.450 12.544 1.00 0.00 C ATOM 175 CD1 PHE A 14 2.079 5.363 13.824 1.00 0.00 C ATOM 176 CD2 PHE A 14 2.241 6.190 11.594 1.00 0.00 C ATOM 177 CE1 PHE A 14 3.262 5.999 14.150 1.00 0.00 C ATOM 178 CE2 PHE A 14 3.425 6.828 11.914 1.00 0.00 C ATOM 179 CZ PHE A 14 3.935 6.733 13.194 1.00 0.00 C ATOM 0 H PHE A 14 1.598 3.337 10.082 1.00 0.00 H new ATOM 0 HA PHE A 14 0.532 2.700 12.754 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.194 5.274 11.353 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.418 4.839 13.036 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.556 4.791 14.576 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.846 6.269 10.592 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.659 5.922 15.151 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.951 7.400 11.164 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.859 7.232 13.447 1.00 0.00 H new ATOM 189 N ASP A 15 -1.820 2.431 11.776 1.00 0.00 N ATOM 190 CA ASP A 15 -3.043 1.940 11.151 1.00 0.00 C ATOM 191 C ASP A 15 -3.724 3.043 10.348 1.00 0.00 C ATOM 192 O ASP A 15 -3.450 4.228 10.545 1.00 0.00 O ATOM 193 CB ASP A 15 -4.001 1.398 12.213 1.00 0.00 C ATOM 194 CG ASP A 15 -4.780 2.499 12.905 1.00 0.00 C ATOM 195 OD1 ASP A 15 -5.778 2.975 12.324 1.00 0.00 O ATOM 196 OD2 ASP A 15 -4.392 2.886 14.028 1.00 0.00 O ATOM 0 H ASP A 15 -1.855 2.476 12.794 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.775 1.133 10.469 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.698 0.701 11.748 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.435 0.835 12.955 1.00 0.00 H new ATOM 201 N TYR A 16 -4.612 2.647 9.443 1.00 0.00 N ATOM 202 CA TYR A 16 -5.330 3.603 8.608 1.00 0.00 C ATOM 203 C TYR A 16 -6.519 2.939 7.920 1.00 0.00 C ATOM 204 O TYR A 16 -6.437 1.789 7.489 1.00 0.00 O ATOM 205 CB TYR A 16 -4.391 4.204 7.561 1.00 0.00 C ATOM 206 CG TYR A 16 -5.107 4.973 6.475 1.00 0.00 C ATOM 207 CD1 TYR A 16 -5.587 4.329 5.341 1.00 0.00 C ATOM 208 CD2 TYR A 16 -5.304 6.344 6.581 1.00 0.00 C ATOM 209 CE1 TYR A 16 -6.243 5.028 4.345 1.00 0.00 C ATOM 210 CE2 TYR A 16 -5.959 7.051 5.592 1.00 0.00 C ATOM 211 CZ TYR A 16 -6.426 6.389 4.476 1.00 0.00 C ATOM 212 OH TYR A 16 -7.078 7.090 3.487 1.00 0.00 O ATOM 0 H TYR A 16 -4.852 1.671 9.269 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.704 4.400 9.251 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.684 4.868 8.058 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.810 3.403 7.104 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.445 3.264 5.236 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.938 6.866 7.453 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.610 4.512 3.470 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.105 8.116 5.692 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.124 8.037 3.734 1.00 0.00 H new ATOM 222 N GLN A 17 -7.622 3.674 7.819 1.00 0.00 N ATOM 223 CA GLN A 17 -8.828 3.157 7.184 1.00 0.00 C ATOM 224 C GLN A 17 -9.243 4.036 6.008 1.00 0.00 C ATOM 225 O GLN A 17 -9.708 5.160 6.195 1.00 0.00 O ATOM 226 CB GLN A 17 -9.969 3.071 8.199 1.00 0.00 C ATOM 227 CG GLN A 17 -10.995 1.998 7.873 1.00 0.00 C ATOM 228 CD GLN A 17 -12.332 2.246 8.543 1.00 0.00 C ATOM 229 OE1 GLN A 17 -12.422 2.995 9.516 1.00 0.00 O ATOM 230 NE2 GLN A 17 -13.380 1.616 8.025 1.00 0.00 N ATOM 0 H GLN A 17 -7.705 4.629 8.169 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.610 2.157 6.809 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.551 2.874 9.186 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.471 4.037 8.252 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -11.137 1.953 6.793 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -10.611 1.027 8.185 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.259 1.004 7.218 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.305 1.744 8.434 1.00 0.00 H new ATOM 312 N ASP A 23 -9.339 4.638 -2.359 1.00 0.00 N ATOM 313 CA ASP A 23 -8.258 4.497 -1.390 1.00 0.00 C ATOM 314 C ASP A 23 -8.185 3.067 -0.862 1.00 0.00 C ATOM 315 O ASP A 23 -9.080 2.257 -1.106 1.00 0.00 O ATOM 316 CB ASP A 23 -8.455 5.473 -0.229 1.00 0.00 C ATOM 317 CG ASP A 23 -7.957 6.867 -0.554 1.00 0.00 C ATOM 318 OD1 ASP A 23 -6.735 7.030 -0.750 1.00 0.00 O ATOM 319 OD2 ASP A 23 -8.789 7.797 -0.612 1.00 0.00 O ATOM 0 HA ASP A 23 -7.319 4.728 -1.893 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.513 5.519 0.028 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.930 5.098 0.650 1.00 0.00 H new ATOM 324 N LEU A 24 -7.113 2.764 -0.139 1.00 0.00 N ATOM 325 CA LEU A 24 -6.922 1.431 0.423 1.00 0.00 C ATOM 326 C LEU A 24 -6.666 1.505 1.925 1.00 0.00 C ATOM 327 O LEU A 24 -6.044 2.449 2.413 1.00 0.00 O ATOM 328 CB LEU A 24 -5.754 0.726 -0.271 1.00 0.00 C ATOM 329 CG LEU A 24 -5.522 -0.733 0.123 1.00 0.00 C ATOM 330 CD1 LEU A 24 -6.336 -1.661 -0.764 1.00 0.00 C ATOM 331 CD2 LEU A 24 -4.042 -1.077 0.042 1.00 0.00 C ATOM 0 H LEU A 24 -6.363 3.422 0.072 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.835 0.859 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.918 0.769 -1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.842 1.287 -0.064 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.851 -0.869 1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.158 -2.695 -0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.396 -1.430 -0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.039 -1.524 -1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.895 -2.119 0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.688 -0.925 -0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.481 -0.434 0.720 1.00 0.00 H new ATOM 343 N SER A 25 -7.148 0.502 2.652 1.00 0.00 N ATOM 344 CA SER A 25 -6.973 0.454 4.099 1.00 0.00 C ATOM 345 C SER A 25 -5.837 -0.492 4.478 1.00 0.00 C ATOM 346 O SER A 25 -5.456 -1.366 3.699 1.00 0.00 O ATOM 347 CB SER A 25 -8.270 0.009 4.776 1.00 0.00 C ATOM 348 OG SER A 25 -8.106 -0.085 6.181 1.00 0.00 O ATOM 0 H SER A 25 -7.663 -0.288 2.263 1.00 0.00 H new ATOM 0 HA SER A 25 -6.718 1.456 4.443 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.066 0.718 4.546 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.579 -0.957 4.377 1.00 0.00 H new ATOM 0 HG SER A 25 -7.455 0.583 6.480 1.00 0.00 H new ATOM 354 N PHE A 26 -5.300 -0.310 5.680 1.00 0.00 N ATOM 355 CA PHE A 26 -4.208 -1.146 6.163 1.00 0.00 C ATOM 356 C PHE A 26 -4.005 -0.963 7.664 1.00 0.00 C ATOM 357 O PHE A 26 -4.618 -0.091 8.282 1.00 0.00 O ATOM 358 CB PHE A 26 -2.914 -0.812 5.418 1.00 0.00 C ATOM 359 CG PHE A 26 -2.563 0.648 5.451 1.00 0.00 C ATOM 360 CD1 PHE A 26 -1.862 1.182 6.520 1.00 0.00 C ATOM 361 CD2 PHE A 26 -2.935 1.487 4.412 1.00 0.00 C ATOM 362 CE1 PHE A 26 -1.539 2.526 6.552 1.00 0.00 C ATOM 363 CE2 PHE A 26 -2.615 2.831 4.439 1.00 0.00 C ATOM 364 CZ PHE A 26 -1.915 3.351 5.510 1.00 0.00 C ATOM 0 H PHE A 26 -5.603 0.409 6.337 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.470 -2.187 5.974 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.095 -1.384 5.854 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.009 -1.131 4.380 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.565 0.542 7.337 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.481 1.085 3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.993 2.931 7.391 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.912 3.474 3.624 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.662 4.401 5.533 1.00 0.00 H new ATOM 374 N ARG A 27 -3.142 -1.790 8.245 1.00 0.00 N ATOM 375 CA ARG A 27 -2.860 -1.721 9.673 1.00 0.00 C ATOM 376 C ARG A 27 -1.360 -1.607 9.926 1.00 0.00 C ATOM 377 O ARG A 27 -0.548 -1.887 9.044 1.00 0.00 O ATOM 378 CB ARG A 27 -3.416 -2.955 10.385 1.00 0.00 C ATOM 379 CG ARG A 27 -4.912 -3.144 10.197 1.00 0.00 C ATOM 380 CD ARG A 27 -5.709 -2.196 11.080 1.00 0.00 C ATOM 381 NE ARG A 27 -5.889 -2.725 12.429 1.00 0.00 N ATOM 382 CZ ARG A 27 -6.860 -3.566 12.765 1.00 0.00 C ATOM 383 NH1 ARG A 27 -7.734 -3.973 11.854 1.00 0.00 N ATOM 384 NH2 ARG A 27 -6.959 -4.004 14.014 1.00 0.00 N ATOM 0 H ARG A 27 -2.626 -2.516 7.748 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.347 -0.831 10.071 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.897 -3.841 10.017 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.199 -2.878 11.450 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.173 -2.975 9.152 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.182 -4.174 10.431 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.198 -1.235 11.133 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.684 -2.014 10.629 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.233 -2.432 13.153 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.661 -3.640 10.893 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.479 -4.619 12.115 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.288 -3.695 14.718 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.706 -4.650 14.270 1.00 0.00 H new ATOM 398 N ALA A 28 -0.998 -1.193 11.137 1.00 0.00 N ATOM 399 CA ALA A 28 0.404 -1.044 11.506 1.00 0.00 C ATOM 400 C ALA A 28 1.149 -2.368 11.377 1.00 0.00 C ATOM 401 O ALA A 28 0.905 -3.306 12.135 1.00 0.00 O ATOM 402 CB ALA A 28 0.521 -0.506 12.924 1.00 0.00 C ATOM 0 H ALA A 28 -1.657 -0.955 11.878 1.00 0.00 H new ATOM 0 HA ALA A 28 0.862 -0.332 10.820 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.573 -0.399 13.187 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.031 0.466 12.986 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.042 -1.198 13.616 1.00 0.00 H new ATOM 408 N GLY A 29 2.060 -2.437 10.411 1.00 0.00 N ATOM 409 CA GLY A 29 2.827 -3.651 10.200 1.00 0.00 C ATOM 410 C GLY A 29 2.341 -4.444 9.002 1.00 0.00 C ATOM 411 O GLY A 29 2.484 -5.666 8.958 1.00 0.00 O ATOM 0 H GLY A 29 2.281 -1.674 9.771 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.877 -3.394 10.060 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.768 -4.274 11.092 1.00 0.00 H new ATOM 415 N ASP A 30 1.762 -3.747 8.030 1.00 0.00 N ATOM 416 CA ASP A 30 1.252 -4.394 6.826 1.00 0.00 C ATOM 417 C ASP A 30 2.179 -4.143 5.641 1.00 0.00 C ATOM 418 O ASP A 30 2.373 -3.002 5.220 1.00 0.00 O ATOM 419 CB ASP A 30 -0.154 -3.886 6.506 1.00 0.00 C ATOM 420 CG ASP A 30 -1.235 -4.711 7.177 1.00 0.00 C ATOM 421 OD1 ASP A 30 -1.359 -5.909 6.844 1.00 0.00 O ATOM 422 OD2 ASP A 30 -1.956 -4.160 8.034 1.00 0.00 O ATOM 0 H ASP A 30 1.634 -2.735 8.052 1.00 0.00 H new ATOM 0 HA ASP A 30 1.209 -5.468 7.010 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.243 -2.848 6.825 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.306 -3.902 5.427 1.00 0.00 H new ATOM 427 N LYS A 31 2.751 -5.217 5.106 1.00 0.00 N ATOM 428 CA LYS A 31 3.657 -5.115 3.969 1.00 0.00 C ATOM 429 C LYS A 31 2.903 -4.713 2.705 1.00 0.00 C ATOM 430 O LYS A 31 2.057 -5.460 2.211 1.00 0.00 O ATOM 431 CB LYS A 31 4.378 -6.446 3.744 1.00 0.00 C ATOM 432 CG LYS A 31 5.208 -6.897 4.933 1.00 0.00 C ATOM 433 CD LYS A 31 6.423 -6.007 5.134 1.00 0.00 C ATOM 434 CE LYS A 31 7.526 -6.336 4.140 1.00 0.00 C ATOM 435 NZ LYS A 31 8.877 -6.043 4.693 1.00 0.00 N ATOM 0 H LYS A 31 2.603 -6.168 5.442 1.00 0.00 H new ATOM 0 HA LYS A 31 4.393 -4.343 4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.640 -7.215 3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.026 -6.356 2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.593 -6.884 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.531 -7.927 4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.132 -4.962 5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.799 -6.128 6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.466 -7.390 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.375 -5.761 3.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.584 -6.101 3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.885 -5.086 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.107 -6.737 5.433 1.00 0.00 H new ATOM 449 N LEU A 32 3.214 -3.531 2.187 1.00 0.00 N ATOM 450 CA LEU A 32 2.566 -3.031 0.979 1.00 0.00 C ATOM 451 C LEU A 32 3.601 -2.629 -0.067 1.00 0.00 C ATOM 452 O LEU A 32 4.544 -1.896 0.229 1.00 0.00 O ATOM 453 CB LEU A 32 1.672 -1.835 1.314 1.00 0.00 C ATOM 454 CG LEU A 32 0.536 -2.103 2.302 1.00 0.00 C ATOM 455 CD1 LEU A 32 0.195 -0.840 3.078 1.00 0.00 C ATOM 456 CD2 LEU A 32 -0.691 -2.632 1.574 1.00 0.00 C ATOM 0 H LEU A 32 3.911 -2.900 2.584 1.00 0.00 H new ATOM 0 HA LEU A 32 1.952 -3.832 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.299 -1.040 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.239 -1.459 0.387 1.00 0.00 H new ATOM 0 HG LEU A 32 0.868 -2.862 3.011 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.615 -1.050 3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.073 -0.504 3.631 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.117 -0.060 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.489 -2.817 2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.025 -1.896 0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.439 -3.562 1.065 1.00 0.00 H new ATOM 468 N GLN A 33 3.415 -3.112 -1.292 1.00 0.00 N ATOM 469 CA GLN A 33 4.332 -2.801 -2.382 1.00 0.00 C ATOM 470 C GLN A 33 3.834 -1.605 -3.188 1.00 0.00 C ATOM 471 O GLN A 33 2.753 -1.645 -3.774 1.00 0.00 O ATOM 472 CB GLN A 33 4.498 -4.015 -3.298 1.00 0.00 C ATOM 473 CG GLN A 33 5.410 -3.759 -4.487 1.00 0.00 C ATOM 474 CD GLN A 33 5.742 -5.026 -5.251 1.00 0.00 C ATOM 475 OE1 GLN A 33 5.487 -6.134 -4.779 1.00 0.00 O ATOM 476 NE2 GLN A 33 6.313 -4.868 -6.440 1.00 0.00 N ATOM 0 H GLN A 33 2.638 -3.719 -1.554 1.00 0.00 H new ATOM 0 HA GLN A 33 5.299 -2.546 -1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.897 -4.846 -2.717 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.518 -4.322 -3.662 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.932 -3.048 -5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.334 -3.297 -4.139 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.506 -3.931 -6.792 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.558 -5.684 -7.001 1.00 0.00 H new ATOM 485 N VAL A 34 4.631 -0.541 -3.211 1.00 0.00 N ATOM 486 CA VAL A 34 4.272 0.666 -3.945 1.00 0.00 C ATOM 487 C VAL A 34 4.357 0.440 -5.450 1.00 0.00 C ATOM 488 O VAL A 34 5.401 0.045 -5.972 1.00 0.00 O ATOM 489 CB VAL A 34 5.183 1.848 -3.562 1.00 0.00 C ATOM 490 CG1 VAL A 34 4.877 3.061 -4.427 1.00 0.00 C ATOM 491 CG2 VAL A 34 5.029 2.182 -2.086 1.00 0.00 C ATOM 0 H VAL A 34 5.529 -0.491 -2.730 1.00 0.00 H new ATOM 0 HA VAL A 34 3.244 0.907 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 34 6.219 1.558 -3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.530 3.886 -4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.044 2.812 -5.475 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.837 3.356 -4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.680 3.019 -1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.993 2.452 -1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.304 1.314 -1.486 1.00 0.00 H new ATOM 501 N LEU A 35 3.253 0.694 -6.144 1.00 0.00 N ATOM 502 CA LEU A 35 3.202 0.518 -7.592 1.00 0.00 C ATOM 503 C LEU A 35 3.332 1.859 -8.307 1.00 0.00 C ATOM 504 O LEU A 35 4.225 2.049 -9.133 1.00 0.00 O ATOM 505 CB LEU A 35 1.894 -0.164 -7.997 1.00 0.00 C ATOM 506 CG LEU A 35 1.445 -1.330 -7.115 1.00 0.00 C ATOM 507 CD1 LEU A 35 -0.064 -1.503 -7.187 1.00 0.00 C ATOM 508 CD2 LEU A 35 2.151 -2.614 -7.528 1.00 0.00 C ATOM 0 H LEU A 35 2.381 1.022 -5.728 1.00 0.00 H new ATOM 0 HA LEU A 35 4.040 -0.114 -7.887 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.103 0.586 -8.004 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.998 -0.527 -9.020 1.00 0.00 H new ATOM 0 HG LEU A 35 1.716 -1.106 -6.083 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.365 -2.337 -6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.552 -0.591 -6.843 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.358 -1.705 -8.217 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.819 -3.433 -6.890 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.911 -2.843 -8.566 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.228 -2.486 -7.424 1.00 0.00 H new ATOM 520 N ASP A 36 2.437 2.786 -7.984 1.00 0.00 N ATOM 521 CA ASP A 36 2.453 4.110 -8.593 1.00 0.00 C ATOM 522 C ASP A 36 2.907 5.165 -7.589 1.00 0.00 C ATOM 523 O ASP A 36 2.433 5.202 -6.453 1.00 0.00 O ATOM 524 CB ASP A 36 1.065 4.465 -9.131 1.00 0.00 C ATOM 525 CG ASP A 36 1.115 5.542 -10.197 1.00 0.00 C ATOM 526 OD1 ASP A 36 1.505 5.227 -11.341 1.00 0.00 O ATOM 527 OD2 ASP A 36 0.764 6.699 -9.887 1.00 0.00 O ATOM 0 H ASP A 36 1.691 2.644 -7.303 1.00 0.00 H new ATOM 0 HA ASP A 36 3.162 4.093 -9.421 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.599 3.570 -9.544 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.435 4.802 -8.308 1.00 0.00 H new ATOM 532 N THR A 37 3.830 6.022 -8.015 1.00 0.00 N ATOM 533 CA THR A 37 4.351 7.076 -7.153 1.00 0.00 C ATOM 534 C THR A 37 4.250 8.438 -7.829 1.00 0.00 C ATOM 535 O THR A 37 5.101 9.305 -7.630 1.00 0.00 O ATOM 536 CB THR A 37 5.819 6.813 -6.769 1.00 0.00 C ATOM 537 OG1 THR A 37 6.616 6.667 -7.950 1.00 0.00 O ATOM 538 CG2 THR A 37 5.939 5.562 -5.912 1.00 0.00 C ATOM 0 H THR A 37 4.232 6.007 -8.952 1.00 0.00 H new ATOM 0 HA THR A 37 3.742 7.076 -6.249 1.00 0.00 H new ATOM 0 HB THR A 37 6.178 7.665 -6.192 1.00 0.00 H new ATOM 0 HG1 THR A 37 7.548 6.502 -7.697 1.00 0.00 H new ATOM 0 HG21 THR A 37 6.985 5.397 -5.653 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.355 5.688 -5.000 1.00 0.00 H new ATOM 0 HG23 THR A 37 5.563 4.703 -6.467 1.00 0.00 H new ATOM 546 N SER A 38 3.204 8.621 -8.628 1.00 0.00 N ATOM 547 CA SER A 38 2.993 9.879 -9.335 1.00 0.00 C ATOM 548 C SER A 38 2.409 10.936 -8.403 1.00 0.00 C ATOM 549 O SER A 38 3.073 11.915 -8.062 1.00 0.00 O ATOM 550 CB SER A 38 2.063 9.666 -10.531 1.00 0.00 C ATOM 551 OG SER A 38 2.214 10.703 -11.486 1.00 0.00 O ATOM 0 H SER A 38 2.489 7.914 -8.802 1.00 0.00 H new ATOM 0 HA SER A 38 3.960 10.232 -9.694 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.279 8.704 -10.997 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.029 9.630 -10.189 1.00 0.00 H new ATOM 0 HG SER A 38 1.610 10.543 -12.241 1.00 0.00 H new ATOM 557 N HIS A 39 1.161 10.731 -7.995 1.00 0.00 N ATOM 558 CA HIS A 39 0.485 11.665 -7.101 1.00 0.00 C ATOM 559 C HIS A 39 1.277 11.852 -5.811 1.00 0.00 C ATOM 560 O HIS A 39 1.300 10.970 -4.953 1.00 0.00 O ATOM 561 CB HIS A 39 -0.925 11.168 -6.781 1.00 0.00 C ATOM 562 CG HIS A 39 -1.772 12.183 -6.078 1.00 0.00 C ATOM 563 ND1 HIS A 39 -1.282 13.030 -5.106 1.00 0.00 N ATOM 564 CD2 HIS A 39 -3.085 12.487 -6.212 1.00 0.00 C ATOM 565 CE1 HIS A 39 -2.257 13.809 -4.672 1.00 0.00 C ATOM 566 NE2 HIS A 39 -3.361 13.500 -5.327 1.00 0.00 N ATOM 0 H HIS A 39 0.597 9.927 -8.269 1.00 0.00 H new ATOM 0 HA HIS A 39 0.416 12.628 -7.607 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.417 10.875 -7.708 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.854 10.274 -6.162 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.785 12.020 -6.889 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.166 14.570 -3.911 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.271 13.942 -5.197 1.00 0.00 H new ATOM 575 N GLU A 40 1.926 13.005 -5.682 1.00 0.00 N ATOM 576 CA GLU A 40 2.721 13.305 -4.496 1.00 0.00 C ATOM 577 C GLU A 40 1.902 13.095 -3.226 1.00 0.00 C ATOM 578 O GLU A 40 0.840 13.692 -3.053 1.00 0.00 O ATOM 579 CB GLU A 40 3.237 14.744 -4.552 1.00 0.00 C ATOM 580 CG GLU A 40 4.327 14.960 -5.589 1.00 0.00 C ATOM 581 CD GLU A 40 4.978 16.324 -5.475 1.00 0.00 C ATOM 582 OE1 GLU A 40 5.923 16.466 -4.671 1.00 0.00 O ATOM 583 OE2 GLU A 40 4.543 17.250 -6.191 1.00 0.00 O ATOM 0 H GLU A 40 1.917 13.746 -6.383 1.00 0.00 H new ATOM 0 HA GLU A 40 3.571 12.623 -4.476 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.403 15.412 -4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.621 15.022 -3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.088 14.188 -5.477 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.902 14.846 -6.586 1.00 0.00 H new ATOM 590 N GLY A 41 2.405 12.242 -2.338 1.00 0.00 N ATOM 591 CA GLY A 41 1.709 11.968 -1.095 1.00 0.00 C ATOM 592 C GLY A 41 0.947 10.658 -1.134 1.00 0.00 C ATOM 593 O GLY A 41 1.202 9.761 -0.331 1.00 0.00 O ATOM 0 H GLY A 41 3.282 11.736 -2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.429 11.942 -0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.016 12.782 -0.883 1.00 0.00 H new ATOM 597 N TRP A 42 0.010 10.548 -2.069 1.00 0.00 N ATOM 598 CA TRP A 42 -0.793 9.338 -2.207 1.00 0.00 C ATOM 599 C TRP A 42 -0.183 8.396 -3.239 1.00 0.00 C ATOM 600 O TRP A 42 0.016 8.771 -4.395 1.00 0.00 O ATOM 601 CB TRP A 42 -2.225 9.695 -2.609 1.00 0.00 C ATOM 602 CG TRP A 42 -2.928 10.553 -1.601 1.00 0.00 C ATOM 603 CD1 TRP A 42 -2.920 11.917 -1.538 1.00 0.00 C ATOM 604 CD2 TRP A 42 -3.740 10.104 -0.510 1.00 0.00 C ATOM 605 NE1 TRP A 42 -3.679 12.343 -0.474 1.00 0.00 N ATOM 606 CE2 TRP A 42 -4.193 11.250 0.172 1.00 0.00 C ATOM 607 CE3 TRP A 42 -4.130 8.845 -0.045 1.00 0.00 C ATOM 608 CZ2 TRP A 42 -5.014 11.173 1.293 1.00 0.00 C ATOM 609 CZ3 TRP A 42 -4.945 8.770 1.069 1.00 0.00 C ATOM 610 CH2 TRP A 42 -5.381 9.928 1.727 1.00 0.00 C ATOM 0 H TRP A 42 -0.212 11.281 -2.742 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.809 8.830 -1.243 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.207 10.213 -3.568 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.794 8.777 -2.754 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.395 12.566 -2.223 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.834 13.316 -0.209 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.801 7.947 -0.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.350 12.064 1.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -5.251 7.802 1.439 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -6.019 9.836 2.593 1.00 0.00 H new ATOM 621 N TRP A 43 0.112 7.173 -2.815 1.00 0.00 N ATOM 622 CA TRP A 43 0.700 6.177 -3.703 1.00 0.00 C ATOM 623 C TRP A 43 -0.250 5.002 -3.908 1.00 0.00 C ATOM 624 O TRP A 43 -1.098 4.721 -3.059 1.00 0.00 O ATOM 625 CB TRP A 43 2.031 5.680 -3.136 1.00 0.00 C ATOM 626 CG TRP A 43 3.081 6.747 -3.063 1.00 0.00 C ATOM 627 CD1 TRP A 43 3.109 7.918 -3.766 1.00 0.00 C ATOM 628 CD2 TRP A 43 4.255 6.739 -2.243 1.00 0.00 C ATOM 629 NE1 TRP A 43 4.231 8.639 -3.432 1.00 0.00 N ATOM 630 CE2 TRP A 43 4.949 7.938 -2.499 1.00 0.00 C ATOM 631 CE3 TRP A 43 4.785 5.838 -1.317 1.00 0.00 C ATOM 632 CZ2 TRP A 43 6.146 8.255 -1.863 1.00 0.00 C ATOM 633 CZ3 TRP A 43 5.973 6.154 -0.686 1.00 0.00 C ATOM 634 CH2 TRP A 43 6.643 7.355 -0.960 1.00 0.00 C ATOM 0 H TRP A 43 -0.046 6.847 -1.862 1.00 0.00 H new ATOM 0 HA TRP A 43 0.879 6.649 -4.669 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.864 5.276 -2.138 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.398 4.861 -3.754 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.360 8.231 -4.479 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.487 9.548 -3.816 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.276 4.911 -1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.664 9.179 -2.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.393 5.464 0.031 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.569 7.574 -0.449 1.00 0.00 H new ATOM 645 N LEU A 44 -0.103 4.318 -5.037 1.00 0.00 N ATOM 646 CA LEU A 44 -0.949 3.172 -5.353 1.00 0.00 C ATOM 647 C LEU A 44 -0.228 1.862 -5.047 1.00 0.00 C ATOM 648 O LEU A 44 0.592 1.395 -5.837 1.00 0.00 O ATOM 649 CB LEU A 44 -1.362 3.208 -6.825 1.00 0.00 C ATOM 650 CG LEU A 44 -2.175 2.012 -7.324 1.00 0.00 C ATOM 651 CD1 LEU A 44 -3.566 2.019 -6.710 1.00 0.00 C ATOM 652 CD2 LEU A 44 -2.260 2.022 -8.843 1.00 0.00 C ATOM 0 H LEU A 44 0.594 4.537 -5.749 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.842 3.228 -4.730 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.943 4.114 -6.996 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.461 3.288 -7.433 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.669 1.098 -7.015 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.130 1.161 -7.076 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.485 1.963 -5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.082 2.938 -6.988 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.842 1.164 -9.181 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.743 2.941 -9.174 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.256 1.968 -9.264 1.00 0.00 H new ATOM 664 N ALA A 45 -0.541 1.275 -3.897 1.00 0.00 N ATOM 665 CA ALA A 45 0.074 0.018 -3.489 1.00 0.00 C ATOM 666 C ALA A 45 -0.960 -1.102 -3.422 1.00 0.00 C ATOM 667 O ALA A 45 -2.164 -0.847 -3.392 1.00 0.00 O ATOM 668 CB ALA A 45 0.767 0.181 -2.145 1.00 0.00 C ATOM 0 H ALA A 45 -1.217 1.650 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 45 0.818 -0.254 -4.238 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.222 -0.766 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.540 0.946 -2.224 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.037 0.480 -1.393 1.00 0.00 H new ATOM 674 N ARG A 46 -0.481 -2.342 -3.398 1.00 0.00 N ATOM 675 CA ARG A 46 -1.364 -3.500 -3.336 1.00 0.00 C ATOM 676 C ARG A 46 -0.995 -4.402 -2.162 1.00 0.00 C ATOM 677 O ARG A 46 0.174 -4.507 -1.789 1.00 0.00 O ATOM 678 CB ARG A 46 -1.295 -4.292 -4.643 1.00 0.00 C ATOM 679 CG ARG A 46 -0.006 -5.079 -4.811 1.00 0.00 C ATOM 680 CD ARG A 46 0.119 -5.652 -6.214 1.00 0.00 C ATOM 681 NE ARG A 46 -0.648 -6.885 -6.372 1.00 0.00 N ATOM 682 CZ ARG A 46 -0.625 -7.629 -7.472 1.00 0.00 C ATOM 683 NH1 ARG A 46 0.122 -7.267 -8.506 1.00 0.00 N ATOM 684 NH2 ARG A 46 -1.350 -8.738 -7.540 1.00 0.00 N ATOM 0 H ARG A 46 0.513 -2.570 -3.421 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.383 -3.141 -3.191 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.139 -4.980 -4.686 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.402 -3.604 -5.481 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.846 -4.432 -4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.025 -5.889 -4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.226 -4.915 -6.939 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.169 -5.847 -6.434 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.233 -7.191 -5.595 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.681 -6.415 -8.458 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.138 -7.840 -9.349 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.926 -9.020 -6.747 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.331 -9.308 -8.385 1.00 0.00 H new ATOM 698 N HIS A 47 -2.000 -5.052 -1.583 1.00 0.00 N ATOM 699 CA HIS A 47 -1.781 -5.946 -0.451 1.00 0.00 C ATOM 700 C HIS A 47 -0.864 -7.102 -0.841 1.00 0.00 C ATOM 701 O HIS A 47 -1.066 -7.749 -1.869 1.00 0.00 O ATOM 702 CB HIS A 47 -3.115 -6.489 0.062 1.00 0.00 C ATOM 703 CG HIS A 47 -3.748 -5.628 1.111 1.00 0.00 C ATOM 704 ND1 HIS A 47 -3.260 -5.527 2.397 1.00 0.00 N ATOM 705 CD2 HIS A 47 -4.835 -4.823 1.058 1.00 0.00 C ATOM 706 CE1 HIS A 47 -4.021 -4.699 3.090 1.00 0.00 C ATOM 707 NE2 HIS A 47 -4.984 -4.258 2.301 1.00 0.00 N ATOM 0 H HIS A 47 -2.973 -4.976 -1.879 1.00 0.00 H new ATOM 0 HA HIS A 47 -1.300 -5.376 0.343 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -3.803 -6.591 -0.777 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -2.959 -7.488 0.469 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -5.467 -4.656 0.198 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -3.880 -4.429 4.126 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -5.719 -3.604 2.571 1.00 0.00 H new ATOM 716 N LEU A 48 0.145 -7.355 -0.014 1.00 0.00 N ATOM 717 CA LEU A 48 1.094 -8.432 -0.273 1.00 0.00 C ATOM 718 C LEU A 48 0.707 -9.694 0.493 1.00 0.00 C ATOM 719 O LEU A 48 0.862 -10.807 -0.009 1.00 0.00 O ATOM 720 CB LEU A 48 2.507 -7.998 0.119 1.00 0.00 C ATOM 721 CG LEU A 48 3.082 -6.808 -0.651 1.00 0.00 C ATOM 722 CD1 LEU A 48 4.389 -6.349 -0.026 1.00 0.00 C ATOM 723 CD2 LEU A 48 3.286 -7.170 -2.115 1.00 0.00 C ATOM 0 H LEU A 48 0.327 -6.829 0.841 1.00 0.00 H new ATOM 0 HA LEU A 48 1.071 -8.655 -1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.509 -7.753 1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.176 -8.848 -0.013 1.00 0.00 H new ATOM 0 HG LEU A 48 2.369 -5.985 -0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.783 -5.502 -0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.213 -6.049 1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.110 -7.166 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.696 -6.312 -2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.979 -8.008 -2.189 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.330 -7.449 -2.557 1.00 0.00 H new ATOM 735 N GLU A 49 0.201 -9.511 1.708 1.00 0.00 N ATOM 736 CA GLU A 49 -0.209 -10.635 2.541 1.00 0.00 C ATOM 737 C GLU A 49 -1.232 -11.505 1.816 1.00 0.00 C ATOM 738 O GLU A 49 -2.130 -10.998 1.144 1.00 0.00 O ATOM 739 CB GLU A 49 -0.796 -10.132 3.862 1.00 0.00 C ATOM 740 CG GLU A 49 0.256 -9.762 4.894 1.00 0.00 C ATOM 741 CD GLU A 49 -0.349 -9.216 6.173 1.00 0.00 C ATOM 742 OE1 GLU A 49 -1.508 -9.567 6.477 1.00 0.00 O ATOM 743 OE2 GLU A 49 0.337 -8.439 6.869 1.00 0.00 O ATOM 0 H GLU A 49 0.065 -8.596 2.137 1.00 0.00 H new ATOM 0 HA GLU A 49 0.673 -11.240 2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.421 -9.261 3.664 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.446 -10.902 4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.856 -10.641 5.127 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.931 -9.019 4.469 1.00 0.00 H new ATOM 882 N LEU A 59 -7.984 -4.751 -3.177 1.00 0.00 N ATOM 883 CA LEU A 59 -6.698 -5.271 -2.726 1.00 0.00 C ATOM 884 C LEU A 59 -5.606 -4.214 -2.857 1.00 0.00 C ATOM 885 O LEU A 59 -4.631 -4.219 -2.106 1.00 0.00 O ATOM 886 CB LEU A 59 -6.317 -6.515 -3.531 1.00 0.00 C ATOM 887 CG LEU A 59 -6.325 -6.359 -5.052 1.00 0.00 C ATOM 888 CD1 LEU A 59 -5.402 -7.381 -5.698 1.00 0.00 C ATOM 889 CD2 LEU A 59 -7.740 -6.495 -5.595 1.00 0.00 C ATOM 0 HA LEU A 59 -6.793 -5.541 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.320 -6.831 -3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.003 -7.320 -3.265 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.958 -5.363 -5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.420 -7.255 -6.781 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -4.385 -7.235 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.738 -8.386 -5.444 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.726 -6.381 -6.679 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -8.135 -7.478 -5.338 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -8.373 -5.724 -5.157 1.00 0.00 H new ATOM 901 N GLN A 60 -5.779 -3.307 -3.813 1.00 0.00 N ATOM 902 CA GLN A 60 -4.809 -2.242 -4.040 1.00 0.00 C ATOM 903 C GLN A 60 -5.510 -0.906 -4.260 1.00 0.00 C ATOM 904 O GLN A 60 -6.506 -0.826 -4.977 1.00 0.00 O ATOM 905 CB GLN A 60 -3.929 -2.575 -5.247 1.00 0.00 C ATOM 906 CG GLN A 60 -4.565 -2.218 -6.581 1.00 0.00 C ATOM 907 CD GLN A 60 -3.706 -2.619 -7.763 1.00 0.00 C ATOM 908 OE1 GLN A 60 -3.148 -3.716 -7.796 1.00 0.00 O ATOM 909 NE2 GLN A 60 -3.594 -1.729 -8.743 1.00 0.00 N ATOM 0 H GLN A 60 -6.581 -3.288 -4.443 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.181 -2.160 -3.153 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.981 -2.045 -5.152 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.701 -3.641 -5.237 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.535 -2.708 -6.659 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -4.747 -1.144 -6.617 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.074 -0.832 -8.674 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -3.028 -1.943 -9.564 1.00 0.00 H new ATOM 918 N GLY A 61 -4.981 0.143 -3.636 1.00 0.00 N ATOM 919 CA GLY A 61 -5.569 1.463 -3.776 1.00 0.00 C ATOM 920 C GLY A 61 -4.606 2.570 -3.397 1.00 0.00 C ATOM 921 O GLY A 61 -3.403 2.339 -3.270 1.00 0.00 O ATOM 0 H GLY A 61 -4.157 0.102 -3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -5.894 1.605 -4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.459 1.529 -3.150 1.00 0.00 H new ATOM 925 N TYR A 62 -5.134 3.775 -3.217 1.00 0.00 N ATOM 926 CA TYR A 62 -4.311 4.924 -2.854 1.00 0.00 C ATOM 927 C TYR A 62 -4.049 4.953 -1.352 1.00 0.00 C ATOM 928 O TYR A 62 -4.966 4.784 -0.547 1.00 0.00 O ATOM 929 CB TYR A 62 -4.991 6.222 -3.291 1.00 0.00 C ATOM 930 CG TYR A 62 -5.044 6.404 -4.791 1.00 0.00 C ATOM 931 CD1 TYR A 62 -3.884 6.376 -5.555 1.00 0.00 C ATOM 932 CD2 TYR A 62 -6.254 6.604 -5.444 1.00 0.00 C ATOM 933 CE1 TYR A 62 -3.927 6.543 -6.925 1.00 0.00 C ATOM 934 CE2 TYR A 62 -6.307 6.770 -6.814 1.00 0.00 C ATOM 935 CZ TYR A 62 -5.141 6.739 -7.551 1.00 0.00 C ATOM 936 OH TYR A 62 -5.189 6.904 -8.916 1.00 0.00 O ATOM 0 H TYR A 62 -6.128 3.982 -3.316 1.00 0.00 H new ATOM 0 HA TYR A 62 -3.355 4.832 -3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -6.006 6.241 -2.895 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -4.461 7.066 -2.850 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.932 6.221 -5.069 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -7.169 6.630 -4.870 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.015 6.520 -7.504 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.256 6.923 -7.306 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.119 7.030 -9.198 1.00 0.00 H new ATOM 946 N ILE A 63 -2.792 5.169 -0.981 1.00 0.00 N ATOM 947 CA ILE A 63 -2.408 5.223 0.424 1.00 0.00 C ATOM 948 C ILE A 63 -1.350 6.295 0.664 1.00 0.00 C ATOM 949 O ILE A 63 -0.476 6.537 -0.168 1.00 0.00 O ATOM 950 CB ILE A 63 -1.868 3.866 0.912 1.00 0.00 C ATOM 951 CG1 ILE A 63 -0.551 3.534 0.209 1.00 0.00 C ATOM 952 CG2 ILE A 63 -2.895 2.769 0.671 1.00 0.00 C ATOM 953 CD1 ILE A 63 0.253 2.460 0.908 1.00 0.00 C ATOM 0 H ILE A 63 -2.021 5.310 -1.634 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.307 5.471 0.988 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.680 3.931 1.984 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.764 3.212 -0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.052 4.439 0.138 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.498 1.816 1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.811 3.002 1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.112 2.702 -0.395 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.174 2.276 0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.497 2.788 1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.331 1.541 0.956 1.00 0.00 H new ATOM 965 N PRO A 64 -1.429 6.952 1.831 1.00 0.00 N ATOM 966 CA PRO A 64 -0.485 8.008 2.210 1.00 0.00 C ATOM 967 C PRO A 64 0.909 7.462 2.499 1.00 0.00 C ATOM 968 O PRO A 64 1.060 6.456 3.193 1.00 0.00 O ATOM 969 CB PRO A 64 -1.103 8.597 3.480 1.00 0.00 C ATOM 970 CG PRO A 64 -1.927 7.494 4.048 1.00 0.00 C ATOM 971 CD PRO A 64 -2.446 6.716 2.870 1.00 0.00 C ATOM 0 HA PRO A 64 -0.345 8.736 1.411 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -0.334 8.918 4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.714 9.471 3.254 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -1.331 6.859 4.703 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -2.748 7.889 4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -2.546 5.655 3.101 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.429 7.068 2.557 1.00 0.00 H new ATOM 979 N SER A 65 1.925 8.131 1.965 1.00 0.00 N ATOM 980 CA SER A 65 3.307 7.711 2.163 1.00 0.00 C ATOM 981 C SER A 65 3.783 8.058 3.570 1.00 0.00 C ATOM 982 O SER A 65 4.681 7.412 4.110 1.00 0.00 O ATOM 983 CB SER A 65 4.218 8.372 1.127 1.00 0.00 C ATOM 984 OG SER A 65 4.158 9.785 1.223 1.00 0.00 O ATOM 0 H SER A 65 1.817 8.967 1.391 1.00 0.00 H new ATOM 0 HA SER A 65 3.353 6.629 2.038 1.00 0.00 H new ATOM 0 HB2 SER A 65 5.245 8.038 1.275 1.00 0.00 H new ATOM 0 HB3 SER A 65 3.922 8.059 0.126 1.00 0.00 H new ATOM 0 HG SER A 65 4.750 10.184 0.552 1.00 0.00 H new ATOM 990 N ASN A 66 3.175 9.083 4.158 1.00 0.00 N ATOM 991 CA ASN A 66 3.537 9.517 5.503 1.00 0.00 C ATOM 992 C ASN A 66 3.130 8.474 6.539 1.00 0.00 C ATOM 993 O ASN A 66 3.506 8.566 7.708 1.00 0.00 O ATOM 994 CB ASN A 66 2.873 10.858 5.824 1.00 0.00 C ATOM 995 CG ASN A 66 2.933 11.827 4.659 1.00 0.00 C ATOM 996 OD1 ASN A 66 2.140 11.737 3.721 1.00 0.00 O ATOM 997 ND2 ASN A 66 3.877 12.759 4.713 1.00 0.00 N ATOM 0 H ASN A 66 2.430 9.628 3.725 1.00 0.00 H new ATOM 0 HA ASN A 66 4.620 9.637 5.541 1.00 0.00 H new ATOM 0 HB2 ASN A 66 1.832 10.688 6.098 1.00 0.00 H new ATOM 0 HB3 ASN A 66 3.362 11.304 6.690 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.967 13.438 3.957 1.00 0.00 H new ATOM 0 HD22 ASN A 66 4.512 12.796 5.510 1.00 0.00 H new ATOM 1004 N TYR A 67 2.360 7.484 6.103 1.00 0.00 N ATOM 1005 CA TYR A 67 1.900 6.424 6.993 1.00 0.00 C ATOM 1006 C TYR A 67 2.786 5.187 6.870 1.00 0.00 C ATOM 1007 O TYR A 67 2.888 4.388 7.801 1.00 0.00 O ATOM 1008 CB TYR A 67 0.449 6.059 6.678 1.00 0.00 C ATOM 1009 CG TYR A 67 -0.561 6.975 7.331 1.00 0.00 C ATOM 1010 CD1 TYR A 67 -0.476 8.354 7.183 1.00 0.00 C ATOM 1011 CD2 TYR A 67 -1.601 6.462 8.097 1.00 0.00 C ATOM 1012 CE1 TYR A 67 -1.396 9.195 7.778 1.00 0.00 C ATOM 1013 CE2 TYR A 67 -2.526 7.295 8.695 1.00 0.00 C ATOM 1014 CZ TYR A 67 -2.420 8.660 8.533 1.00 0.00 C ATOM 1015 OH TYR A 67 -3.339 9.494 9.128 1.00 0.00 O ATOM 0 H TYR A 67 2.041 7.393 5.139 1.00 0.00 H new ATOM 0 HA TYR A 67 1.961 6.792 8.017 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.303 6.083 5.598 1.00 0.00 H new ATOM 0 HB3 TYR A 67 0.262 5.035 7.003 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.324 8.776 6.592 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -1.687 5.393 8.227 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -1.315 10.265 7.653 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -3.328 6.879 9.287 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.995 8.959 9.622 1.00 0.00 H new ATOM 1025 N VAL A 68 3.425 5.038 5.715 1.00 0.00 N ATOM 1026 CA VAL A 68 4.304 3.900 5.469 1.00 0.00 C ATOM 1027 C VAL A 68 5.761 4.341 5.378 1.00 0.00 C ATOM 1028 O VAL A 68 6.067 5.529 5.472 1.00 0.00 O ATOM 1029 CB VAL A 68 3.920 3.164 4.172 1.00 0.00 C ATOM 1030 CG1 VAL A 68 2.467 2.715 4.222 1.00 0.00 C ATOM 1031 CG2 VAL A 68 4.170 4.052 2.962 1.00 0.00 C ATOM 0 H VAL A 68 3.351 5.690 4.934 1.00 0.00 H new ATOM 0 HA VAL A 68 4.185 3.220 6.312 1.00 0.00 H new ATOM 0 HB VAL A 68 4.546 2.277 4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.214 2.197 3.297 1.00 0.00 H new ATOM 0 HG12 VAL A 68 2.323 2.041 5.066 1.00 0.00 H new ATOM 0 HG13 VAL A 68 1.821 3.585 4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 68 3.893 3.516 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 68 3.570 4.958 3.046 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.226 4.319 2.918 1.00 0.00 H new ATOM 1041 N ALA A 69 6.655 3.375 5.194 1.00 0.00 N ATOM 1042 CA ALA A 69 8.080 3.663 5.088 1.00 0.00 C ATOM 1043 C ALA A 69 8.812 2.546 4.353 1.00 0.00 C ATOM 1044 O ALA A 69 8.233 1.501 4.059 1.00 0.00 O ATOM 1045 CB ALA A 69 8.681 3.871 6.470 1.00 0.00 C ATOM 0 H ALA A 69 6.418 2.386 5.115 1.00 0.00 H new ATOM 0 HA ALA A 69 8.198 4.580 4.511 1.00 0.00 H new ATOM 0 HB1 ALA A 69 9.746 4.085 6.375 1.00 0.00 H new ATOM 0 HB2 ALA A 69 8.185 4.708 6.960 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.544 2.969 7.066 1.00 0.00 H new ATOM 1051 N GLU A 70 10.088 2.775 4.058 1.00 0.00 N ATOM 1052 CA GLU A 70 10.899 1.787 3.356 1.00 0.00 C ATOM 1053 C GLU A 70 11.408 0.718 4.318 1.00 0.00 C ATOM 1054 O GLU A 70 12.281 0.977 5.146 1.00 0.00 O ATOM 1055 CB GLU A 70 12.080 2.466 2.660 1.00 0.00 C ATOM 1056 CG GLU A 70 12.668 1.648 1.522 1.00 0.00 C ATOM 1057 CD GLU A 70 14.040 2.136 1.101 1.00 0.00 C ATOM 1058 OE1 GLU A 70 15.014 1.883 1.841 1.00 0.00 O ATOM 1059 OE2 GLU A 70 14.141 2.771 0.030 1.00 0.00 O ATOM 0 H GLU A 70 10.582 3.636 4.294 1.00 0.00 H new ATOM 0 HA GLU A 70 10.271 1.307 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 70 11.756 3.432 2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 70 12.860 2.663 3.395 1.00 0.00 H new ATOM 0 HG2 GLU A 70 12.736 0.604 1.827 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.994 1.687 0.666 1.00 0.00 H new ATOM 1066 N ASP A 71 10.854 -0.485 4.203 1.00 0.00 N ATOM 1067 CA ASP A 71 11.251 -1.595 5.061 1.00 0.00 C ATOM 1068 C ASP A 71 12.320 -2.448 4.387 1.00 0.00 C ATOM 1069 O ASP A 71 12.512 -2.376 3.173 1.00 0.00 O ATOM 1070 CB ASP A 71 10.037 -2.457 5.410 1.00 0.00 C ATOM 1071 CG ASP A 71 10.171 -3.126 6.764 1.00 0.00 C ATOM 1072 OD1 ASP A 71 11.294 -3.140 7.309 1.00 0.00 O ATOM 1073 OD2 ASP A 71 9.154 -3.636 7.278 1.00 0.00 O ATOM 0 H ASP A 71 10.129 -0.716 3.524 1.00 0.00 H new ATOM 0 HA ASP A 71 11.669 -1.181 5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 71 9.141 -1.837 5.402 1.00 0.00 H new ATOM 0 HB3 ASP A 71 9.904 -3.220 4.643 1.00 0.00 H new