USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 86:sc= -0.592! USER MOD Set 2.1: A 5 GLN : amide:sc= 0 X(o=-0.1,f=-0.1) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.101 K(o=-0.1,f=-1.1) USER MOD Single : A 1 GLY N :NH3+ -167:sc= 0 (180deg=-0.00126) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc=-0.00273 F(o=-0.53,f=-0.0027) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.506 X(o=-0.51,f=-0.13) USER MOD Single : B 1 GLU N :NH3+ 162:sc= -0.604 (180deg=-1.37) USER MOD Single : B 3 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= -3.53! C(o=-3.5!,f=-3.1!) USER MOD Single : B 5 HIS : no HD1:sc= -0.215 K(o=-0.21,f=-0.79) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.174 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.659 -2.278 12.173 1.00 0.00 N ATOM 2 CA GLY A 1 2.496 -0.917 11.585 1.00 0.00 C ATOM 3 C GLY A 1 1.216 -0.867 10.749 1.00 0.00 C ATOM 4 O GLY A 1 0.194 -0.383 11.190 1.00 0.00 O ATOM 0 H1 GLY A 1 3.395 -2.253 12.908 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.759 -2.584 12.595 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.937 -2.947 11.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.453 -0.170 12.378 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.358 -0.673 10.964 1.00 0.00 H new ATOM 10 N ILE A 2 1.261 -1.368 9.544 1.00 0.00 N ATOM 11 CA ILE A 2 0.045 -1.349 8.685 1.00 0.00 C ATOM 12 C ILE A 2 -0.707 -2.671 8.837 1.00 0.00 C ATOM 13 O ILE A 2 -1.898 -2.750 8.609 1.00 0.00 O ATOM 14 CB ILE A 2 0.453 -1.167 7.224 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.269 0.118 7.083 1.00 0.00 C ATOM 16 CG2 ILE A 2 -0.802 -1.071 6.356 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.862 0.192 5.676 1.00 0.00 C ATOM 0 H ILE A 2 2.087 -1.789 9.119 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.599 -0.524 8.990 1.00 0.00 H new ATOM 0 HB ILE A 2 1.054 -2.018 6.903 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.636 0.986 7.269 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.066 0.139 7.827 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.514 -0.941 5.313 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.387 -1.985 6.460 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.401 -0.218 6.676 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.444 1.108 5.574 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.508 -0.669 5.508 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.057 0.190 4.941 1.00 0.00 H new ATOM 29 N VAL A 3 -0.018 -3.712 9.214 1.00 0.00 N ATOM 30 CA VAL A 3 -0.688 -5.035 9.375 1.00 0.00 C ATOM 31 C VAL A 3 -1.231 -5.159 10.799 1.00 0.00 C ATOM 32 O VAL A 3 -2.079 -5.983 11.080 1.00 0.00 O ATOM 33 CB VAL A 3 0.318 -6.163 9.114 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.389 -7.318 8.408 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.454 -5.651 8.225 1.00 0.00 C ATOM 0 H VAL A 3 0.981 -3.705 9.418 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.508 -5.112 8.661 1.00 0.00 H new ATOM 0 HB VAL A 3 0.728 -6.504 10.064 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.324 -8.121 8.221 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.197 -7.689 9.038 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.799 -6.969 7.460 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.165 -6.457 8.043 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.046 -5.306 7.275 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.961 -4.825 8.723 1.00 0.00 H new ATOM 45 N GLU A 4 -0.748 -4.349 11.700 1.00 0.00 N ATOM 46 CA GLU A 4 -1.236 -4.423 13.106 1.00 0.00 C ATOM 47 C GLU A 4 -2.602 -3.741 13.207 1.00 0.00 C ATOM 48 O GLU A 4 -3.423 -4.097 14.030 1.00 0.00 O ATOM 49 CB GLU A 4 -0.243 -3.712 14.029 1.00 0.00 C ATOM 50 CG GLU A 4 -0.604 -4.000 15.488 1.00 0.00 C ATOM 51 CD GLU A 4 0.388 -3.290 16.411 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.147 -2.472 15.915 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.372 -3.574 17.597 1.00 0.00 O ATOM 0 H GLU A 4 -0.037 -3.639 11.524 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.327 -5.467 13.405 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.771 -4.053 13.820 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.263 -2.638 13.844 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.618 -3.659 15.696 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.584 -5.074 15.673 1.00 0.00 H new ATOM 60 N GLN A 5 -2.850 -2.762 12.383 1.00 0.00 N ATOM 61 CA GLN A 5 -4.161 -2.058 12.440 1.00 0.00 C ATOM 62 C GLN A 5 -5.007 -2.430 11.221 1.00 0.00 C ATOM 63 O GLN A 5 -6.218 -2.329 11.244 1.00 0.00 O ATOM 64 CB GLN A 5 -3.927 -0.546 12.449 1.00 0.00 C ATOM 65 CG GLN A 5 -5.045 0.139 13.240 1.00 0.00 C ATOM 66 CD GLN A 5 -4.775 1.642 13.310 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.460 2.166 14.359 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.888 2.365 12.228 1.00 0.00 N ATOM 0 H GLN A 5 -2.203 -2.419 11.673 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.686 -2.356 13.347 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.959 -0.320 12.896 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.903 -0.165 11.428 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.008 -0.046 12.764 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.101 -0.278 14.245 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.153 1.926 11.346 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.712 3.369 12.265 1.00 0.00 H new ATOM 77 N CYS A 6 -4.387 -2.854 10.151 1.00 0.00 N ATOM 78 CA CYS A 6 -5.178 -3.220 8.941 1.00 0.00 C ATOM 79 C CYS A 6 -5.574 -4.694 9.003 1.00 0.00 C ATOM 80 O CYS A 6 -6.711 -5.045 8.753 1.00 0.00 O ATOM 81 CB CYS A 6 -4.356 -2.958 7.677 1.00 0.00 C ATOM 82 SG CYS A 6 -5.431 -3.108 6.228 1.00 0.00 S ATOM 0 H CYS A 6 -3.377 -2.962 10.063 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.080 -2.608 8.912 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.914 -1.962 7.716 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.533 -3.670 7.610 1.00 0.00 H new ATOM 87 N CYS A 7 -4.659 -5.565 9.338 1.00 0.00 N ATOM 88 CA CYS A 7 -5.016 -7.008 9.416 1.00 0.00 C ATOM 89 C CYS A 7 -6.342 -7.140 10.167 1.00 0.00 C ATOM 90 O CYS A 7 -7.104 -8.063 9.957 1.00 0.00 O ATOM 91 CB CYS A 7 -3.921 -7.775 10.158 1.00 0.00 C ATOM 92 SG CYS A 7 -4.436 -9.497 10.378 1.00 0.00 S ATOM 0 H CYS A 7 -3.689 -5.341 9.559 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.113 -7.422 8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.988 -7.732 9.597 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.732 -7.314 11.127 1.00 0.00 H new ATOM 97 N THR A 8 -6.627 -6.203 11.031 1.00 0.00 N ATOM 98 CA THR A 8 -7.907 -6.242 11.789 1.00 0.00 C ATOM 99 C THR A 8 -8.821 -5.137 11.256 1.00 0.00 C ATOM 100 O THR A 8 -8.382 -4.036 10.984 1.00 0.00 O ATOM 101 CB THR A 8 -7.633 -6.007 13.278 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.808 -5.504 13.900 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.497 -4.996 13.439 1.00 0.00 C ATOM 0 H THR A 8 -6.024 -5.409 11.244 1.00 0.00 H new ATOM 0 HA THR A 8 -8.383 -7.215 11.666 1.00 0.00 H new ATOM 0 HB THR A 8 -7.346 -6.948 13.747 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.635 -5.354 14.853 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.304 -4.831 14.499 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.596 -5.382 12.962 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.780 -4.053 12.970 1.00 0.00 H new ATOM 111 N SER A 9 -10.085 -5.415 11.092 1.00 0.00 N ATOM 112 CA SER A 9 -11.008 -4.372 10.561 1.00 0.00 C ATOM 113 C SER A 9 -10.521 -3.933 9.178 1.00 0.00 C ATOM 114 O SER A 9 -9.498 -4.383 8.702 1.00 0.00 O ATOM 115 CB SER A 9 -11.023 -3.167 11.505 1.00 0.00 C ATOM 116 OG SER A 9 -10.156 -3.415 12.604 1.00 0.00 O ATOM 0 H SER A 9 -10.517 -6.315 11.301 1.00 0.00 H new ATOM 0 HA SER A 9 -12.016 -4.779 10.486 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.705 -2.270 10.973 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.037 -2.984 11.862 1.00 0.00 H new ATOM 0 HG SER A 9 -9.241 -3.162 12.362 1.00 0.00 H new ATOM 122 N ILE A 10 -11.243 -3.066 8.524 1.00 0.00 N ATOM 123 CA ILE A 10 -10.811 -2.613 7.168 1.00 0.00 C ATOM 124 C ILE A 10 -10.017 -1.309 7.286 1.00 0.00 C ATOM 125 O ILE A 10 -10.504 -0.318 7.792 1.00 0.00 O ATOM 126 CB ILE A 10 -12.040 -2.380 6.289 1.00 0.00 C ATOM 127 CG1 ILE A 10 -13.147 -3.363 6.681 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.665 -2.599 4.821 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.591 -4.788 6.670 1.00 0.00 C ATOM 0 H ILE A 10 -12.110 -2.652 8.866 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.181 -3.381 6.719 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.395 -1.359 6.428 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.531 -3.119 7.671 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.983 -3.282 5.986 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.540 -2.433 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.878 -1.900 4.538 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.309 -3.620 4.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.379 -5.488 6.949 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.228 -5.029 5.671 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.769 -4.864 7.382 1.00 0.00 H new ATOM 141 N CYS A 11 -8.797 -1.301 6.817 1.00 0.00 N ATOM 142 CA CYS A 11 -7.976 -0.059 6.897 1.00 0.00 C ATOM 143 C CYS A 11 -8.084 0.713 5.582 1.00 0.00 C ATOM 144 O CYS A 11 -8.628 0.231 4.609 1.00 0.00 O ATOM 145 CB CYS A 11 -6.511 -0.424 7.153 1.00 0.00 C ATOM 146 SG CYS A 11 -5.807 -1.200 5.675 1.00 0.00 S ATOM 0 H CYS A 11 -8.335 -2.100 6.383 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.343 0.561 7.715 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.943 0.470 7.411 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.439 -1.104 8.002 1.00 0.00 H new ATOM 151 N SER A 12 -7.562 1.908 5.543 1.00 0.00 N ATOM 152 CA SER A 12 -7.626 2.712 4.290 1.00 0.00 C ATOM 153 C SER A 12 -6.208 2.921 3.754 1.00 0.00 C ATOM 154 O SER A 12 -5.256 2.995 4.506 1.00 0.00 O ATOM 155 CB SER A 12 -8.267 4.069 4.585 1.00 0.00 C ATOM 156 OG SER A 12 -7.911 4.478 5.900 1.00 0.00 O ATOM 0 H SER A 12 -7.093 2.363 6.326 1.00 0.00 H new ATOM 0 HA SER A 12 -8.225 2.185 3.547 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.932 4.809 3.858 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.351 4.000 4.493 1.00 0.00 H new ATOM 0 HG SER A 12 -8.318 5.348 6.093 1.00 0.00 H new ATOM 162 N LEU A 13 -6.057 3.016 2.461 1.00 0.00 N ATOM 163 CA LEU A 13 -4.698 3.218 1.882 1.00 0.00 C ATOM 164 C LEU A 13 -4.075 4.491 2.460 1.00 0.00 C ATOM 165 O LEU A 13 -2.886 4.712 2.358 1.00 0.00 O ATOM 166 CB LEU A 13 -4.806 3.350 0.360 1.00 0.00 C ATOM 167 CG LEU A 13 -4.628 1.975 -0.284 1.00 0.00 C ATOM 168 CD1 LEU A 13 -5.903 1.595 -1.038 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.451 2.019 -1.264 1.00 0.00 C ATOM 0 H LEU A 13 -6.815 2.963 1.781 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.070 2.363 2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.775 3.768 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.047 4.038 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.430 1.235 0.491 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.776 0.615 -1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.742 1.564 -0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.102 2.335 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.323 1.039 -1.724 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.650 2.760 -2.038 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.541 2.290 -0.728 1.00 0.00 H new ATOM 181 N TYR A 14 -4.868 5.333 3.063 1.00 0.00 N ATOM 182 CA TYR A 14 -4.316 6.591 3.640 1.00 0.00 C ATOM 183 C TYR A 14 -3.016 6.291 4.392 1.00 0.00 C ATOM 184 O TYR A 14 -2.094 7.082 4.395 1.00 0.00 O ATOM 185 CB TYR A 14 -5.331 7.198 4.610 1.00 0.00 C ATOM 186 CG TYR A 14 -4.752 8.450 5.222 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.960 9.305 4.447 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.004 8.757 6.565 1.00 0.00 C ATOM 189 CE1 TYR A 14 -3.421 10.467 5.012 1.00 0.00 C ATOM 190 CE2 TYR A 14 -4.466 9.918 7.131 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.673 10.774 6.353 1.00 0.00 C ATOM 192 OH TYR A 14 -3.142 11.920 6.912 1.00 0.00 O ATOM 0 H TYR A 14 -5.873 5.205 3.181 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.113 7.295 2.833 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.258 7.431 4.085 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.579 6.479 5.391 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.764 9.068 3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.614 8.097 7.164 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.811 11.126 4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.661 10.155 8.166 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.415 11.983 7.851 1.00 0.00 H new ATOM 202 N GLN A 15 -2.937 5.160 5.040 1.00 0.00 N ATOM 203 CA GLN A 15 -1.700 4.820 5.799 1.00 0.00 C ATOM 204 C GLN A 15 -0.713 4.082 4.889 1.00 0.00 C ATOM 205 O GLN A 15 0.485 4.157 5.069 1.00 0.00 O ATOM 206 CB GLN A 15 -2.062 3.924 6.985 1.00 0.00 C ATOM 207 CG GLN A 15 -1.557 4.560 8.282 1.00 0.00 C ATOM 208 CD GLN A 15 -2.602 4.373 9.383 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.399 3.457 9.331 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.636 5.210 10.383 1.00 0.00 N ATOM 0 H GLN A 15 -3.675 4.457 5.076 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.238 5.739 6.158 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.142 3.785 7.033 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.619 2.936 6.856 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.613 4.103 8.580 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.362 5.621 8.127 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.967 5.979 10.427 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.331 5.095 11.121 1.00 0.00 H new ATOM 219 N LEU A 16 -1.207 3.364 3.918 1.00 0.00 N ATOM 220 CA LEU A 16 -0.292 2.619 3.006 1.00 0.00 C ATOM 221 C LEU A 16 0.588 3.606 2.235 1.00 0.00 C ATOM 222 O LEU A 16 1.800 3.531 2.273 1.00 0.00 O ATOM 223 CB LEU A 16 -1.121 1.807 2.012 1.00 0.00 C ATOM 224 CG LEU A 16 -0.756 0.331 2.130 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.598 -0.318 3.230 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.032 -0.362 0.793 1.00 0.00 C ATOM 0 H LEU A 16 -2.202 3.261 3.717 1.00 0.00 H new ATOM 0 HA LEU A 16 0.339 1.954 3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.184 1.946 2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.937 2.158 0.997 1.00 0.00 H new ATOM 0 HG LEU A 16 0.300 0.232 2.382 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.337 -1.373 3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.403 0.181 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.655 -0.225 2.982 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.773 -1.418 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.089 -0.265 0.544 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.431 0.103 0.011 1.00 0.00 H new ATOM 238 N GLU A 17 -0.014 4.524 1.531 1.00 0.00 N ATOM 239 CA GLU A 17 0.781 5.512 0.750 1.00 0.00 C ATOM 240 C GLU A 17 1.573 6.415 1.700 1.00 0.00 C ATOM 241 O GLU A 17 2.390 7.209 1.275 1.00 0.00 O ATOM 242 CB GLU A 17 -0.162 6.374 -0.088 1.00 0.00 C ATOM 243 CG GLU A 17 -1.073 7.172 0.844 1.00 0.00 C ATOM 244 CD GLU A 17 -1.243 8.593 0.303 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.261 9.319 0.282 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.350 8.931 -0.080 1.00 0.00 O ATOM 0 H GLU A 17 -1.026 4.633 1.463 1.00 0.00 H new ATOM 0 HA GLU A 17 1.473 4.977 0.099 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.411 7.050 -0.723 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.759 5.745 -0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.044 6.684 0.925 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.647 7.202 1.847 1.00 0.00 H new ATOM 253 N ASN A 18 1.353 6.300 2.983 1.00 0.00 N ATOM 254 CA ASN A 18 2.109 7.148 3.943 1.00 0.00 C ATOM 255 C ASN A 18 3.414 6.436 4.255 1.00 0.00 C ATOM 256 O ASN A 18 4.416 7.042 4.580 1.00 0.00 O ATOM 257 CB ASN A 18 1.296 7.328 5.228 1.00 0.00 C ATOM 258 CG ASN A 18 2.039 8.273 6.175 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.581 9.361 5.700 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 2.127 8.018 7.360 1.00 0.00 N flip ATOM 0 H ASN A 18 0.683 5.656 3.404 1.00 0.00 H new ATOM 0 HA ASN A 18 2.301 8.132 3.516 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.311 7.731 4.994 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.139 6.363 5.710 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.703 7.168 7.732 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.624 8.654 7.983 1.00 0.00 H new ATOM 267 N TYR A 19 3.400 5.141 4.137 1.00 0.00 N ATOM 268 CA TYR A 19 4.621 4.347 4.397 1.00 0.00 C ATOM 269 C TYR A 19 5.459 4.292 3.116 1.00 0.00 C ATOM 270 O TYR A 19 6.604 3.886 3.123 1.00 0.00 O ATOM 271 CB TYR A 19 4.203 2.938 4.807 1.00 0.00 C ATOM 272 CG TYR A 19 3.800 2.941 6.261 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.767 3.124 7.255 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.456 2.768 6.613 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.392 3.134 8.603 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.081 2.776 7.961 1.00 0.00 C ATOM 277 CZ TYR A 19 3.048 2.959 8.957 1.00 0.00 C ATOM 278 OH TYR A 19 2.678 2.969 10.286 1.00 0.00 O ATOM 0 H TYR A 19 2.582 4.595 3.868 1.00 0.00 H new ATOM 0 HA TYR A 19 5.212 4.800 5.193 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.373 2.598 4.188 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.026 2.241 4.647 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.803 3.258 6.982 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.710 2.629 5.845 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.139 3.277 9.370 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.045 2.641 8.234 1.00 0.00 H new ATOM 0 HH TYR A 19 1.710 2.835 10.357 1.00 0.00 H new ATOM 288 N CYS A 20 4.888 4.705 2.014 1.00 0.00 N ATOM 289 CA CYS A 20 5.633 4.690 0.726 1.00 0.00 C ATOM 290 C CYS A 20 6.552 5.914 0.662 1.00 0.00 C ATOM 291 O CYS A 20 6.105 7.043 0.712 1.00 0.00 O ATOM 292 CB CYS A 20 4.621 4.723 -0.431 1.00 0.00 C ATOM 293 SG CYS A 20 5.429 5.246 -1.968 1.00 0.00 S ATOM 0 H CYS A 20 3.931 5.054 1.954 1.00 0.00 H new ATOM 0 HA CYS A 20 6.240 3.788 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.179 3.735 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.807 5.407 -0.190 1.00 0.00 H new ATOM 298 N ASN A 21 7.836 5.698 0.555 1.00 0.00 N ATOM 299 CA ASN A 21 8.784 6.847 0.488 1.00 0.00 C ATOM 300 C ASN A 21 8.743 7.462 -0.912 1.00 0.00 C ATOM 301 O ASN A 21 9.799 7.799 -1.420 1.00 0.00 O ATOM 302 CB ASN A 21 10.201 6.354 0.787 1.00 0.00 C ATOM 303 CG ASN A 21 11.023 7.495 1.391 1.00 0.00 C ATOM 304 OD1 ASN A 21 12.134 7.749 0.972 1.00 0.00 O ATOM 305 ND2 ASN A 21 10.519 8.199 2.369 1.00 0.00 N ATOM 0 H ASN A 21 8.269 4.775 0.511 1.00 0.00 H new ATOM 0 HA ASN A 21 8.497 7.599 1.223 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.166 5.512 1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.673 5.996 -0.128 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.059 8.961 2.780 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.586 7.987 2.722 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N GLU B 1 -18.239 -13.571 6.382 1.00 0.00 N ATOM 314 CA GLU B 1 -16.988 -13.582 7.193 1.00 0.00 C ATOM 315 C GLU B 1 -15.801 -13.198 6.307 1.00 0.00 C ATOM 316 O GLU B 1 -14.660 -13.274 6.715 1.00 0.00 O ATOM 317 CB GLU B 1 -16.764 -14.984 7.765 1.00 0.00 C ATOM 318 CG GLU B 1 -17.145 -16.032 6.717 1.00 0.00 C ATOM 319 CD GLU B 1 -16.273 -17.276 6.897 1.00 0.00 C ATOM 320 OE1 GLU B 1 -15.644 -17.389 7.937 1.00 0.00 O ATOM 321 OE2 GLU B 1 -16.249 -18.094 5.994 1.00 0.00 O ATOM 0 H1 GLU B 1 -18.978 -14.111 6.876 1.00 0.00 H new ATOM 0 H2 GLU B 1 -18.558 -12.590 6.249 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.055 -14.004 5.455 1.00 0.00 H new ATOM 0 HA GLU B 1 -17.078 -12.865 8.009 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -15.720 -15.107 8.055 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -17.363 -15.121 8.665 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -18.198 -16.296 6.817 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -17.013 -15.624 5.715 1.00 0.00 H new ATOM 330 N VAL B 2 -16.060 -12.785 5.096 1.00 0.00 N ATOM 331 CA VAL B 2 -14.945 -12.398 4.188 1.00 0.00 C ATOM 332 C VAL B 2 -14.922 -10.876 4.030 1.00 0.00 C ATOM 333 O VAL B 2 -15.682 -10.311 3.269 1.00 0.00 O ATOM 334 CB VAL B 2 -15.150 -13.050 2.819 1.00 0.00 C ATOM 335 CG1 VAL B 2 -14.797 -14.536 2.904 1.00 0.00 C ATOM 336 CG2 VAL B 2 -16.614 -12.900 2.398 1.00 0.00 C ATOM 0 H VAL B 2 -16.995 -12.699 4.697 1.00 0.00 H new ATOM 0 HA VAL B 2 -13.999 -12.735 4.611 1.00 0.00 H new ATOM 0 HB VAL B 2 -14.507 -12.564 2.085 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -14.943 -15.001 1.929 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -13.756 -14.646 3.206 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -15.441 -15.022 3.637 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -16.762 -13.364 1.423 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -17.256 -13.387 3.132 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -16.869 -11.842 2.339 1.00 0.00 H new ATOM 346 N ASN B 3 -14.057 -10.208 4.743 1.00 0.00 N ATOM 347 CA ASN B 3 -13.988 -8.724 4.633 1.00 0.00 C ATOM 348 C ASN B 3 -12.750 -8.213 5.370 1.00 0.00 C ATOM 349 O ASN B 3 -12.843 -7.433 6.297 1.00 0.00 O ATOM 350 CB ASN B 3 -15.242 -8.108 5.255 1.00 0.00 C ATOM 351 CG ASN B 3 -15.550 -8.805 6.581 1.00 0.00 C ATOM 352 OD1 ASN B 3 -16.183 -9.841 6.604 1.00 0.00 O ATOM 353 ND2 ASN B 3 -15.124 -8.278 7.696 1.00 0.00 N ATOM 0 H ASN B 3 -13.395 -10.626 5.397 1.00 0.00 H new ATOM 0 HA ASN B 3 -13.926 -8.441 3.582 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -15.093 -7.041 5.419 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -16.087 -8.210 4.574 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -15.323 -8.736 8.585 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -14.592 -7.408 7.678 1.00 0.00 H new ATOM 360 N GLN B 4 -11.587 -8.642 4.962 1.00 0.00 N ATOM 361 CA GLN B 4 -10.344 -8.177 5.631 1.00 0.00 C ATOM 362 C GLN B 4 -9.645 -7.169 4.713 1.00 0.00 C ATOM 363 O GLN B 4 -10.241 -6.196 4.299 1.00 0.00 O ATOM 364 CB GLN B 4 -9.432 -9.376 5.904 1.00 0.00 C ATOM 365 CG GLN B 4 -8.303 -8.954 6.850 1.00 0.00 C ATOM 366 CD GLN B 4 -8.698 -9.271 8.293 1.00 0.00 C ATOM 367 OE1 GLN B 4 -8.166 -10.182 8.895 1.00 0.00 O ATOM 368 NE2 GLN B 4 -9.615 -8.551 8.879 1.00 0.00 N ATOM 0 H GLN B 4 -11.446 -9.296 4.192 1.00 0.00 H new ATOM 0 HA GLN B 4 -10.579 -7.699 6.582 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -10.006 -10.190 6.346 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -9.016 -9.751 4.969 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -7.383 -9.478 6.591 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -8.104 -7.888 6.743 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -10.062 -7.786 8.374 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -9.884 -8.753 9.842 1.00 0.00 H new ATOM 377 N HIS B 5 -8.397 -7.385 4.383 1.00 0.00 N ATOM 378 CA HIS B 5 -7.695 -6.424 3.495 1.00 0.00 C ATOM 379 C HIS B 5 -6.232 -6.840 3.347 1.00 0.00 C ATOM 380 O HIS B 5 -5.779 -7.180 2.272 1.00 0.00 O ATOM 381 CB HIS B 5 -7.766 -5.027 4.109 1.00 0.00 C ATOM 382 CG HIS B 5 -7.747 -3.992 3.018 1.00 0.00 C ATOM 383 ND1 HIS B 5 -7.386 -4.298 1.714 1.00 0.00 N ATOM 384 CD2 HIS B 5 -8.037 -2.651 3.021 1.00 0.00 C ATOM 385 CE1 HIS B 5 -7.468 -3.164 0.995 1.00 0.00 C ATOM 386 NE2 HIS B 5 -7.861 -2.130 1.744 1.00 0.00 N ATOM 0 H HIS B 5 -7.840 -8.182 4.691 1.00 0.00 H new ATOM 0 HA HIS B 5 -8.171 -6.419 2.514 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.674 -4.926 4.703 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -6.924 -4.873 4.784 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -8.354 -2.086 3.885 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -7.243 -3.098 -0.059 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -8.002 -1.165 1.444 1.00 0.00 H new ATOM 394 N LEU B 6 -5.483 -6.806 4.416 1.00 0.00 N ATOM 395 CA LEU B 6 -4.043 -7.187 4.328 1.00 0.00 C ATOM 396 C LEU B 6 -3.576 -7.771 5.664 1.00 0.00 C ATOM 397 O LEU B 6 -3.818 -7.212 6.715 1.00 0.00 O ATOM 398 CB LEU B 6 -3.199 -5.947 4.003 1.00 0.00 C ATOM 399 CG LEU B 6 -4.042 -4.902 3.265 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.378 -3.529 3.397 1.00 0.00 C ATOM 401 CD2 LEU B 6 -4.138 -5.276 1.784 1.00 0.00 C ATOM 0 H LEU B 6 -5.804 -6.532 5.344 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.923 -7.932 3.541 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.802 -5.519 4.923 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.344 -6.232 3.390 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.041 -4.870 3.699 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.976 -2.784 2.873 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.305 -3.260 4.451 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.379 -3.564 2.962 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.738 -4.532 1.259 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -3.138 -5.307 1.351 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.607 -6.255 1.686 1.00 0.00 H new ATOM 413 N CYS B 7 -2.897 -8.884 5.628 1.00 0.00 N ATOM 414 CA CYS B 7 -2.402 -9.501 6.892 1.00 0.00 C ATOM 415 C CYS B 7 -1.267 -10.476 6.567 1.00 0.00 C ATOM 416 O CYS B 7 -1.444 -11.679 6.588 1.00 0.00 O ATOM 417 CB CYS B 7 -3.541 -10.251 7.584 1.00 0.00 C ATOM 418 SG CYS B 7 -3.093 -10.564 9.310 1.00 0.00 S ATOM 0 H CYS B 7 -2.663 -9.394 4.776 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.035 -8.720 7.557 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.459 -9.666 7.535 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.736 -11.193 7.071 1.00 0.00 H new ATOM 423 N GLY B 8 -0.106 -9.967 6.257 1.00 0.00 N ATOM 424 CA GLY B 8 1.038 -10.866 5.921 1.00 0.00 C ATOM 425 C GLY B 8 1.116 -11.030 4.402 1.00 0.00 C ATOM 426 O GLY B 8 0.289 -11.687 3.801 1.00 0.00 O ATOM 0 H GLY B 8 0.101 -8.969 6.221 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.970 -10.448 6.302 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.906 -11.837 6.398 1.00 0.00 H new ATOM 430 N SER B 9 2.097 -10.428 3.779 1.00 0.00 N ATOM 431 CA SER B 9 2.231 -10.533 2.294 1.00 0.00 C ATOM 432 C SER B 9 1.278 -9.534 1.635 1.00 0.00 C ATOM 433 O SER B 9 1.701 -8.542 1.076 1.00 0.00 O ATOM 434 CB SER B 9 1.886 -11.949 1.836 1.00 0.00 C ATOM 435 OG SER B 9 2.572 -12.231 0.622 1.00 0.00 O ATOM 0 H SER B 9 2.814 -9.866 4.237 1.00 0.00 H new ATOM 0 HA SER B 9 3.258 -10.310 2.006 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.168 -12.670 2.603 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.810 -12.044 1.690 1.00 0.00 H new ATOM 0 HG SER B 9 2.354 -13.140 0.327 1.00 0.00 H new ATOM 441 N GLU B 10 -0.004 -9.787 1.697 1.00 0.00 N ATOM 442 CA GLU B 10 -0.977 -8.843 1.073 1.00 0.00 C ATOM 443 C GLU B 10 -0.554 -7.410 1.397 1.00 0.00 C ATOM 444 O GLU B 10 -0.638 -6.527 0.567 1.00 0.00 O ATOM 445 CB GLU B 10 -2.408 -9.075 1.598 1.00 0.00 C ATOM 446 CG GLU B 10 -2.466 -10.219 2.616 1.00 0.00 C ATOM 447 CD GLU B 10 -2.403 -11.563 1.884 1.00 0.00 C ATOM 448 OE1 GLU B 10 -3.002 -11.667 0.826 1.00 0.00 O ATOM 449 OE2 GLU B 10 -1.759 -12.464 2.395 1.00 0.00 O ATOM 0 H GLU B 10 -0.417 -10.602 2.150 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.978 -9.014 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.778 -8.159 2.060 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -3.069 -9.300 0.761 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -1.636 -10.137 3.318 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.385 -10.154 3.199 1.00 0.00 H new ATOM 456 N LEU B 11 -0.083 -7.171 2.593 1.00 0.00 N ATOM 457 CA LEU B 11 0.358 -5.795 2.954 1.00 0.00 C ATOM 458 C LEU B 11 1.388 -5.327 1.924 1.00 0.00 C ATOM 459 O LEU B 11 1.255 -4.278 1.325 1.00 0.00 O ATOM 460 CB LEU B 11 1.005 -5.805 4.343 1.00 0.00 C ATOM 461 CG LEU B 11 0.594 -4.558 5.134 1.00 0.00 C ATOM 462 CD1 LEU B 11 0.547 -3.342 4.205 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.784 -4.784 5.762 1.00 0.00 C ATOM 0 H LEU B 11 0.014 -7.868 3.332 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.501 -5.124 2.964 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.705 -6.702 4.884 1.00 0.00 H new ATOM 0 HB3 LEU B 11 2.090 -5.840 4.245 1.00 0.00 H new ATOM 0 HG LEU B 11 1.325 -4.374 5.921 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.254 -2.460 4.775 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.532 -3.181 3.767 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.179 -3.519 3.411 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.077 -3.898 6.325 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.515 -4.973 4.976 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.742 -5.642 6.433 1.00 0.00 H new ATOM 475 N VAL B 12 2.409 -6.111 1.712 1.00 0.00 N ATOM 476 CA VAL B 12 3.453 -5.739 0.719 1.00 0.00 C ATOM 477 C VAL B 12 2.833 -5.708 -0.684 1.00 0.00 C ATOM 478 O VAL B 12 3.360 -5.095 -1.591 1.00 0.00 O ATOM 479 CB VAL B 12 4.612 -6.761 0.813 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.806 -7.533 -0.501 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.904 -6.015 1.140 1.00 0.00 C ATOM 0 H VAL B 12 2.565 -6.999 2.188 1.00 0.00 H new ATOM 0 HA VAL B 12 3.851 -4.746 0.927 1.00 0.00 H new ATOM 0 HB VAL B 12 4.363 -7.480 1.594 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.629 -8.239 -0.390 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.892 -8.076 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.034 -6.832 -1.304 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.727 -6.726 1.209 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.115 -5.290 0.353 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.793 -5.495 2.092 1.00 0.00 H new ATOM 491 N GLU B 13 1.724 -6.369 -0.870 1.00 0.00 N ATOM 492 CA GLU B 13 1.082 -6.376 -2.213 1.00 0.00 C ATOM 493 C GLU B 13 0.309 -5.073 -2.421 1.00 0.00 C ATOM 494 O GLU B 13 0.111 -4.627 -3.534 1.00 0.00 O ATOM 495 CB GLU B 13 0.124 -7.564 -2.315 1.00 0.00 C ATOM 496 CG GLU B 13 0.919 -8.840 -2.595 1.00 0.00 C ATOM 497 CD GLU B 13 0.720 -9.256 -4.053 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.623 -8.375 -4.892 1.00 0.00 O ATOM 499 OE2 GLU B 13 0.666 -10.448 -4.305 1.00 0.00 O ATOM 0 H GLU B 13 1.236 -6.903 -0.151 1.00 0.00 H new ATOM 0 HA GLU B 13 1.851 -6.464 -2.981 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.440 -7.670 -1.388 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.601 -7.393 -3.111 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.977 -8.673 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.591 -9.639 -1.930 1.00 0.00 H new ATOM 506 N ALA B 14 -0.133 -4.457 -1.357 1.00 0.00 N ATOM 507 CA ALA B 14 -0.892 -3.184 -1.498 1.00 0.00 C ATOM 508 C ALA B 14 0.092 -2.016 -1.562 1.00 0.00 C ATOM 509 O ALA B 14 -0.130 -1.040 -2.251 1.00 0.00 O ATOM 510 CB ALA B 14 -1.820 -3.005 -0.294 1.00 0.00 C ATOM 0 H ALA B 14 -0.001 -4.781 -0.399 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.487 -3.212 -2.411 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.375 -2.073 -0.398 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.519 -3.840 -0.246 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.228 -2.974 0.621 1.00 0.00 H new ATOM 516 N LEU B 15 1.182 -2.109 -0.851 1.00 0.00 N ATOM 517 CA LEU B 15 2.183 -1.008 -0.872 1.00 0.00 C ATOM 518 C LEU B 15 2.989 -1.082 -2.169 1.00 0.00 C ATOM 519 O LEU B 15 3.441 -0.080 -2.686 1.00 0.00 O ATOM 520 CB LEU B 15 3.118 -1.149 0.328 1.00 0.00 C ATOM 521 CG LEU B 15 2.391 -0.668 1.582 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.087 -1.220 2.827 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.410 0.861 1.623 1.00 0.00 C ATOM 0 H LEU B 15 1.422 -2.902 -0.256 1.00 0.00 H new ATOM 0 HA LEU B 15 1.673 -0.046 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.426 -2.188 0.446 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.024 -0.564 0.170 1.00 0.00 H new ATOM 0 HG LEU B 15 1.360 -1.022 1.560 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.565 -0.874 3.719 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.074 -2.310 2.798 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.119 -0.870 2.852 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.892 1.207 2.517 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.442 1.212 1.643 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.910 1.255 0.738 1.00 0.00 H new ATOM 535 N GLU B 16 3.163 -2.257 -2.705 1.00 0.00 N ATOM 536 CA GLU B 16 3.929 -2.380 -3.976 1.00 0.00 C ATOM 537 C GLU B 16 3.222 -1.558 -5.053 1.00 0.00 C ATOM 538 O GLU B 16 3.824 -1.125 -6.016 1.00 0.00 O ATOM 539 CB GLU B 16 3.987 -3.849 -4.404 1.00 0.00 C ATOM 540 CG GLU B 16 4.664 -3.952 -5.772 1.00 0.00 C ATOM 541 CD GLU B 16 5.375 -5.303 -5.890 1.00 0.00 C ATOM 542 OE1 GLU B 16 4.777 -6.298 -5.514 1.00 0.00 O ATOM 543 OE2 GLU B 16 6.502 -5.318 -6.356 1.00 0.00 O ATOM 0 H GLU B 16 2.810 -3.133 -2.321 1.00 0.00 H new ATOM 0 HA GLU B 16 4.946 -2.013 -3.835 1.00 0.00 H new ATOM 0 HB2 GLU B 16 4.539 -4.433 -3.667 1.00 0.00 H new ATOM 0 HB3 GLU B 16 2.981 -4.266 -4.451 1.00 0.00 H new ATOM 0 HG2 GLU B 16 3.923 -3.849 -6.565 1.00 0.00 H new ATOM 0 HG3 GLU B 16 5.380 -3.140 -5.897 1.00 0.00 H new ATOM 550 N LEU B 17 1.946 -1.337 -4.890 1.00 0.00 N ATOM 551 CA LEU B 17 1.189 -0.537 -5.891 1.00 0.00 C ATOM 552 C LEU B 17 1.365 0.949 -5.579 1.00 0.00 C ATOM 553 O LEU B 17 1.857 1.710 -6.389 1.00 0.00 O ATOM 554 CB LEU B 17 -0.296 -0.904 -5.819 1.00 0.00 C ATOM 555 CG LEU B 17 -0.918 -0.798 -7.212 1.00 0.00 C ATOM 556 CD1 LEU B 17 -0.840 0.650 -7.697 1.00 0.00 C ATOM 557 CD2 LEU B 17 -0.155 -1.702 -8.181 1.00 0.00 C ATOM 0 H LEU B 17 1.394 -1.678 -4.103 1.00 0.00 H new ATOM 0 HA LEU B 17 1.564 -0.748 -6.892 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.412 -1.917 -5.434 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.812 -0.238 -5.127 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.961 -1.110 -7.168 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.283 0.726 -8.690 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.384 1.295 -7.007 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.203 0.963 -7.741 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.598 -1.627 -9.174 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.888 -1.390 -8.225 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.211 -2.734 -7.836 1.00 0.00 H new ATOM 569 N VAL B 18 0.969 1.369 -4.407 1.00 0.00 N ATOM 570 CA VAL B 18 1.123 2.812 -4.049 1.00 0.00 C ATOM 571 C VAL B 18 2.519 3.273 -4.448 1.00 0.00 C ATOM 572 O VAL B 18 2.688 4.158 -5.263 1.00 0.00 O ATOM 573 CB VAL B 18 0.964 3.033 -2.538 1.00 0.00 C ATOM 574 CG1 VAL B 18 0.280 4.375 -2.293 1.00 0.00 C ATOM 575 CG2 VAL B 18 0.114 1.934 -1.921 1.00 0.00 C ATOM 0 H VAL B 18 0.549 0.782 -3.686 1.00 0.00 H new ATOM 0 HA VAL B 18 0.352 3.376 -4.574 1.00 0.00 H new ATOM 0 HB VAL B 18 1.953 3.019 -2.081 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.166 4.535 -1.221 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.887 5.175 -2.716 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.702 4.375 -2.766 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.014 2.110 -0.850 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.873 1.935 -2.383 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.591 0.968 -2.087 1.00 0.00 H new ATOM 585 N CYS B 19 3.521 2.683 -3.863 1.00 0.00 N ATOM 586 CA CYS B 19 4.912 3.085 -4.187 1.00 0.00 C ATOM 587 C CYS B 19 5.281 2.581 -5.586 1.00 0.00 C ATOM 588 O CYS B 19 5.399 3.349 -6.520 1.00 0.00 O ATOM 589 CB CYS B 19 5.870 2.485 -3.153 1.00 0.00 C ATOM 590 SG CYS B 19 6.800 3.810 -2.337 1.00 0.00 S ATOM 0 H CYS B 19 3.435 1.937 -3.172 1.00 0.00 H new ATOM 0 HA CYS B 19 4.990 4.172 -4.165 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.310 1.913 -2.414 1.00 0.00 H new ATOM 0 HB3 CYS B 19 6.557 1.792 -3.639 1.00 0.00 H new ATOM 595 N GLY B 20 5.462 1.298 -5.738 1.00 0.00 N ATOM 596 CA GLY B 20 5.821 0.750 -7.077 1.00 0.00 C ATOM 597 C GLY B 20 7.266 0.243 -7.056 1.00 0.00 C ATOM 598 O GLY B 20 7.517 -0.937 -6.914 1.00 0.00 O ATOM 0 H GLY B 20 5.377 0.606 -4.994 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.144 -0.062 -7.342 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.707 1.521 -7.839 1.00 0.00 H new ATOM 602 N GLU B 21 8.217 1.127 -7.195 1.00 0.00 N ATOM 603 CA GLU B 21 9.645 0.695 -7.183 1.00 0.00 C ATOM 604 C GLU B 21 10.385 1.409 -6.051 1.00 0.00 C ATOM 605 O GLU B 21 11.496 1.060 -5.706 1.00 0.00 O ATOM 606 CB GLU B 21 10.295 1.051 -8.521 1.00 0.00 C ATOM 607 CG GLU B 21 10.483 2.569 -8.610 1.00 0.00 C ATOM 608 CD GLU B 21 11.841 2.951 -8.022 1.00 0.00 C ATOM 609 OE1 GLU B 21 12.809 2.273 -8.325 1.00 0.00 O ATOM 610 OE2 GLU B 21 11.891 3.916 -7.278 1.00 0.00 O ATOM 0 H GLU B 21 8.067 2.129 -7.316 1.00 0.00 H new ATOM 0 HA GLU B 21 9.698 -0.383 -7.028 1.00 0.00 H new ATOM 0 HB2 GLU B 21 11.258 0.549 -8.615 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.672 0.702 -9.344 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.421 2.893 -9.649 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.685 3.077 -8.069 1.00 0.00 H new ATOM 617 N ARG B 22 9.780 2.410 -5.471 1.00 0.00 N ATOM 618 CA ARG B 22 10.452 3.148 -4.363 1.00 0.00 C ATOM 619 C ARG B 22 10.356 2.332 -3.072 1.00 0.00 C ATOM 620 O ARG B 22 10.847 2.735 -2.036 1.00 0.00 O ATOM 621 CB ARG B 22 9.765 4.500 -4.161 1.00 0.00 C ATOM 622 CG ARG B 22 9.924 5.349 -5.422 1.00 0.00 C ATOM 623 CD ARG B 22 9.681 6.820 -5.083 1.00 0.00 C ATOM 624 NE ARG B 22 10.774 7.658 -5.670 1.00 0.00 N ATOM 625 CZ ARG B 22 12.034 7.347 -5.496 1.00 0.00 C ATOM 626 NH1 ARG B 22 12.383 6.409 -4.654 1.00 0.00 N ATOM 627 NH2 ARG B 22 12.958 8.019 -6.128 1.00 0.00 N ATOM 0 H ARG B 22 8.850 2.749 -5.716 1.00 0.00 H new ATOM 0 HA ARG B 22 11.500 3.305 -4.616 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.708 4.353 -3.940 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.200 5.016 -3.305 1.00 0.00 H new ATOM 0 HG2 ARG B 22 10.924 5.221 -5.835 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.219 5.020 -6.186 1.00 0.00 H new ATOM 0 HD2 ARG B 22 8.715 7.139 -5.474 1.00 0.00 H new ATOM 0 HD3 ARG B 22 9.647 6.954 -4.002 1.00 0.00 H new ATOM 0 HE ARG B 22 10.533 8.486 -6.215 1.00 0.00 H new ATOM 0 HH11 ARG B 22 11.670 5.909 -4.123 1.00 0.00 H new ATOM 0 HH12 ARG B 22 13.368 6.177 -4.529 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.697 8.781 -6.753 1.00 0.00 H new ATOM 0 HH22 ARG B 22 13.941 7.782 -5.997 1.00 0.00 H new ATOM 641 N GLY B 23 9.727 1.189 -3.123 1.00 0.00 N ATOM 642 CA GLY B 23 9.602 0.356 -1.894 1.00 0.00 C ATOM 643 C GLY B 23 9.009 1.202 -0.766 1.00 0.00 C ATOM 644 O GLY B 23 8.672 2.354 -0.953 1.00 0.00 O ATOM 0 H GLY B 23 9.296 0.797 -3.960 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.966 -0.507 -2.089 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.579 -0.028 -1.601 1.00 0.00 H new ATOM 648 N PHE B 24 8.879 0.641 0.405 1.00 0.00 N ATOM 649 CA PHE B 24 8.306 1.415 1.544 1.00 0.00 C ATOM 650 C PHE B 24 8.981 0.980 2.847 1.00 0.00 C ATOM 651 O PHE B 24 9.999 0.316 2.839 1.00 0.00 O ATOM 652 CB PHE B 24 6.795 1.172 1.642 1.00 0.00 C ATOM 653 CG PHE B 24 6.418 -0.094 0.909 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.177 -0.052 -0.468 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.307 -1.302 1.604 1.00 0.00 C ATOM 656 CE1 PHE B 24 5.824 -1.222 -1.152 1.00 0.00 C ATOM 657 CE2 PHE B 24 5.955 -2.471 0.923 1.00 0.00 C ATOM 658 CZ PHE B 24 5.712 -2.432 -0.456 1.00 0.00 C ATOM 0 H PHE B 24 9.144 -0.319 0.623 1.00 0.00 H new ATOM 0 HA PHE B 24 8.483 2.477 1.377 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.499 1.096 2.688 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.255 2.019 1.219 1.00 0.00 H new ATOM 0 HD1 PHE B 24 6.263 0.882 -1.003 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.493 -1.332 2.667 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.638 -1.191 -2.215 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.870 -3.404 1.460 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.438 -3.335 -0.982 1.00 0.00 H new ATOM 668 N PHE B 25 8.425 1.354 3.968 1.00 0.00 N ATOM 669 CA PHE B 25 9.038 0.967 5.271 1.00 0.00 C ATOM 670 C PHE B 25 8.564 -0.432 5.674 1.00 0.00 C ATOM 671 O PHE B 25 9.079 -1.028 6.599 1.00 0.00 O ATOM 672 CB PHE B 25 8.623 1.975 6.346 1.00 0.00 C ATOM 673 CG PHE B 25 9.256 3.314 6.051 1.00 0.00 C ATOM 674 CD1 PHE B 25 10.572 3.570 6.454 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.527 4.300 5.376 1.00 0.00 C ATOM 676 CE1 PHE B 25 11.159 4.811 6.181 1.00 0.00 C ATOM 677 CE2 PHE B 25 9.113 5.542 5.105 1.00 0.00 C ATOM 678 CZ PHE B 25 10.430 5.798 5.507 1.00 0.00 C ATOM 0 H PHE B 25 7.573 1.911 4.038 1.00 0.00 H new ATOM 0 HA PHE B 25 10.123 0.962 5.171 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.538 2.071 6.370 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.934 1.623 7.330 1.00 0.00 H new ATOM 0 HD1 PHE B 25 11.134 2.810 6.976 1.00 0.00 H new ATOM 0 HD2 PHE B 25 7.512 4.102 5.064 1.00 0.00 H new ATOM 0 HE1 PHE B 25 12.175 5.007 6.491 1.00 0.00 H new ATOM 0 HE2 PHE B 25 8.549 6.303 4.586 1.00 0.00 H new ATOM 0 HZ PHE B 25 10.883 6.756 5.297 1.00 0.00 H new ATOM 688 N TYR B 26 7.588 -0.962 4.989 1.00 0.00 N ATOM 689 CA TYR B 26 7.089 -2.323 5.338 1.00 0.00 C ATOM 690 C TYR B 26 7.875 -3.371 4.549 1.00 0.00 C ATOM 691 O TYR B 26 7.779 -3.451 3.339 1.00 0.00 O ATOM 692 CB TYR B 26 5.602 -2.432 4.991 1.00 0.00 C ATOM 693 CG TYR B 26 5.104 -3.814 5.338 1.00 0.00 C ATOM 694 CD1 TYR B 26 4.790 -4.132 6.664 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.958 -4.778 4.334 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.329 -5.413 6.986 1.00 0.00 C ATOM 697 CE2 TYR B 26 4.498 -6.061 4.655 1.00 0.00 C ATOM 698 CZ TYR B 26 4.183 -6.378 5.982 1.00 0.00 C ATOM 699 OH TYR B 26 3.730 -7.642 6.301 1.00 0.00 O ATOM 0 H TYR B 26 7.115 -0.513 4.205 1.00 0.00 H new ATOM 0 HA TYR B 26 7.223 -2.494 6.406 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.034 -1.681 5.539 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.450 -2.235 3.930 1.00 0.00 H new ATOM 0 HD1 TYR B 26 4.904 -3.388 7.439 1.00 0.00 H new ATOM 0 HD2 TYR B 26 5.200 -4.532 3.311 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.086 -5.658 8.009 1.00 0.00 H new ATOM 0 HE2 TYR B 26 4.386 -6.805 3.880 1.00 0.00 H new ATOM 0 HH TYR B 26 3.685 -8.188 5.489 1.00 0.00 H new ATOM 709 N GLU B 27 8.653 -4.176 5.220 1.00 0.00 N ATOM 710 CA GLU B 27 9.446 -5.217 4.506 1.00 0.00 C ATOM 711 C GLU B 27 9.918 -6.274 5.506 1.00 0.00 C ATOM 712 O GLU B 27 11.073 -6.301 5.879 1.00 0.00 O ATOM 713 CB GLU B 27 10.661 -4.564 3.843 1.00 0.00 C ATOM 714 CG GLU B 27 11.354 -3.640 4.846 1.00 0.00 C ATOM 715 CD GLU B 27 12.870 -3.803 4.730 1.00 0.00 C ATOM 716 OE1 GLU B 27 13.424 -3.333 3.751 1.00 0.00 O ATOM 717 OE2 GLU B 27 13.452 -4.396 5.624 1.00 0.00 O ATOM 0 H GLU B 27 8.774 -4.158 6.233 1.00 0.00 H new ATOM 0 HA GLU B 27 8.825 -5.689 3.745 1.00 0.00 H new ATOM 0 HB2 GLU B 27 11.356 -5.330 3.498 1.00 0.00 H new ATOM 0 HB3 GLU B 27 10.349 -3.997 2.966 1.00 0.00 H new ATOM 0 HG2 GLU B 27 11.074 -2.604 4.655 1.00 0.00 H new ATOM 0 HG3 GLU B 27 11.029 -3.877 5.859 1.00 0.00 H new ATOM 724 N PRO B 28 9.004 -7.117 5.909 1.00 0.00 N ATOM 725 CA PRO B 28 9.269 -8.208 6.874 1.00 0.00 C ATOM 726 C PRO B 28 10.348 -9.144 6.321 1.00 0.00 C ATOM 727 O PRO B 28 11.041 -9.813 7.062 1.00 0.00 O ATOM 728 CB PRO B 28 7.942 -8.959 7.038 1.00 0.00 C ATOM 729 CG PRO B 28 6.896 -8.253 6.154 1.00 0.00 C ATOM 730 CD PRO B 28 7.595 -7.082 5.452 1.00 0.00 C ATOM 0 HA PRO B 28 9.627 -7.824 7.829 1.00 0.00 H new ATOM 0 HB2 PRO B 28 8.053 -10.002 6.741 1.00 0.00 H new ATOM 0 HB3 PRO B 28 7.627 -8.956 8.081 1.00 0.00 H new ATOM 0 HG2 PRO B 28 6.483 -8.947 5.422 1.00 0.00 H new ATOM 0 HG3 PRO B 28 6.063 -7.895 6.759 1.00 0.00 H new ATOM 0 HD2 PRO B 28 7.533 -7.183 4.368 1.00 0.00 H new ATOM 0 HD3 PRO B 28 7.124 -6.134 5.711 1.00 0.00 H new ATOM 738 N LYS B 29 10.493 -9.194 5.027 1.00 0.00 N ATOM 739 CA LYS B 29 11.527 -10.084 4.425 1.00 0.00 C ATOM 740 C LYS B 29 12.087 -9.433 3.160 1.00 0.00 C ATOM 741 O LYS B 29 11.297 -8.951 2.365 1.00 0.00 O ATOM 742 CB LYS B 29 10.893 -11.430 4.066 1.00 0.00 C ATOM 743 CG LYS B 29 9.443 -11.210 3.625 1.00 0.00 C ATOM 744 CD LYS B 29 8.902 -12.492 2.989 1.00 0.00 C ATOM 745 CE LYS B 29 7.378 -12.404 2.878 1.00 0.00 C ATOM 746 NZ LYS B 29 6.754 -13.239 3.944 1.00 0.00 N ATOM 0 H LYS B 29 9.940 -8.657 4.359 1.00 0.00 H new ATOM 0 HA LYS B 29 12.334 -10.240 5.141 1.00 0.00 H new ATOM 0 HB2 LYS B 29 11.459 -11.909 3.267 1.00 0.00 H new ATOM 0 HB3 LYS B 29 10.925 -12.100 4.925 1.00 0.00 H new ATOM 0 HG2 LYS B 29 8.830 -10.930 4.482 1.00 0.00 H new ATOM 0 HG3 LYS B 29 9.390 -10.387 2.912 1.00 0.00 H new ATOM 0 HD2 LYS B 29 9.341 -12.634 2.002 1.00 0.00 H new ATOM 0 HD3 LYS B 29 9.184 -13.356 3.591 1.00 0.00 H new ATOM 0 HE2 LYS B 29 7.055 -11.368 2.977 1.00 0.00 H new ATOM 0 HE3 LYS B 29 7.054 -12.747 1.896 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 5.718 -13.180 3.870 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 7.053 -14.228 3.830 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 7.054 -12.892 4.877 1.00 0.00 H new TER 760 LYS B 29