USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 494 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 12 GLN : amide:sc= 0.573 K(o=1.8,f=-7.4!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 160:sc= 1.22 (180deg=-0.0952) USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0356) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HE2:sc= -2.04! C(o=-2!,f=-3.8!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -177:sc= 2.39 (180deg=2.29) USER MOD Single : A 44 GLN : amide:sc= 1.16 K(o=1.2,f=-2.6) USER MOD Single : A 47 TYR OH : rot 15:sc= -0.711 USER MOD Single : A 50 SER OG : rot 180:sc= 0.009 USER MOD Single : A 51 LYS NZ :NH3+ -137:sc= 1.2 (180deg=0.906) USER MOD Single : A 56 GLN : amide:sc= -1.01 K(o=-1,f=-0.082) USER MOD Single : A 62 SER OG : rot 67:sc= 0.652 USER MOD ----------------------------------------------------------------- ATOM 55 N VAL A 5 6.344 7.827 -4.434 1.00 0.00 N ATOM 56 CA VAL A 5 5.482 8.623 -5.294 1.00 0.00 C ATOM 57 C VAL A 5 4.132 7.943 -5.467 1.00 0.00 C ATOM 58 O VAL A 5 3.206 8.503 -6.060 1.00 0.00 O ATOM 59 CB VAL A 5 6.125 8.855 -6.679 1.00 0.00 C ATOM 60 CG1 VAL A 5 7.437 9.616 -6.540 1.00 0.00 C ATOM 61 CG2 VAL A 5 6.341 7.534 -7.403 1.00 0.00 C ATOM 0 HA VAL A 5 5.343 9.591 -4.813 1.00 0.00 H new ATOM 0 HB VAL A 5 5.441 9.459 -7.276 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.875 9.770 -7.526 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.249 10.582 -6.072 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.127 9.041 -5.922 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.795 7.722 -8.376 1.00 0.00 H new ATOM 0 HG22 VAL A 5 7.001 6.899 -6.812 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.383 7.033 -7.540 1.00 0.00 H new ATOM 71 N ILE A 6 4.027 6.742 -4.920 1.00 0.00 N ATOM 72 CA ILE A 6 2.826 5.942 -5.052 1.00 0.00 C ATOM 73 C ILE A 6 1.723 6.500 -4.164 1.00 0.00 C ATOM 74 O ILE A 6 0.580 6.624 -4.589 1.00 0.00 O ATOM 75 CB ILE A 6 3.094 4.467 -4.687 1.00 0.00 C ATOM 76 CG1 ILE A 6 4.277 3.929 -5.501 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.852 3.626 -4.937 1.00 0.00 C ATOM 78 CD1 ILE A 6 4.655 2.504 -5.161 1.00 0.00 C ATOM 0 H ILE A 6 4.768 6.299 -4.376 1.00 0.00 H new ATOM 0 HA ILE A 6 2.508 5.985 -6.094 1.00 0.00 H new ATOM 0 HB ILE A 6 3.343 4.408 -3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.032 3.987 -6.562 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.141 4.573 -5.338 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.057 2.588 -4.675 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.031 3.999 -4.326 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.577 3.687 -5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.499 2.195 -5.777 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.932 2.442 -4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.806 1.847 -5.352 1.00 0.00 H new ATOM 90 N LYS A 7 2.085 6.860 -2.935 1.00 0.00 N ATOM 91 CA LYS A 7 1.135 7.449 -1.992 1.00 0.00 C ATOM 92 C LYS A 7 0.614 8.796 -2.487 1.00 0.00 C ATOM 93 O LYS A 7 -0.489 9.210 -2.136 1.00 0.00 O ATOM 94 CB LYS A 7 1.777 7.620 -0.610 1.00 0.00 C ATOM 95 CG LYS A 7 3.084 8.400 -0.628 1.00 0.00 C ATOM 96 CD LYS A 7 3.628 8.612 0.775 1.00 0.00 C ATOM 97 CE LYS A 7 5.047 9.160 0.751 1.00 0.00 C ATOM 98 NZ LYS A 7 5.150 10.446 0.010 1.00 0.00 N ATOM 0 H LYS A 7 3.031 6.754 -2.568 1.00 0.00 H new ATOM 0 HA LYS A 7 0.291 6.763 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.071 8.128 0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.959 6.635 -0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.820 7.864 -1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.925 9.366 -1.107 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.980 9.302 1.316 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.612 7.667 1.318 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.394 9.305 1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.709 8.426 0.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.112 10.828 0.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.943 10.284 -0.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.466 11.126 0.399 1.00 0.00 H new ATOM 112 N GLY A 8 1.411 9.474 -3.303 1.00 0.00 N ATOM 113 CA GLY A 8 1.018 10.774 -3.810 1.00 0.00 C ATOM 114 C GLY A 8 -0.066 10.678 -4.864 1.00 0.00 C ATOM 115 O GLY A 8 -1.107 11.326 -4.762 1.00 0.00 O ATOM 0 H GLY A 8 2.323 9.147 -3.623 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.665 11.392 -2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.889 11.275 -4.233 1.00 0.00 H new ATOM 119 N LYS A 9 0.171 9.846 -5.865 1.00 0.00 N ATOM 120 CA LYS A 9 -0.771 9.670 -6.963 1.00 0.00 C ATOM 121 C LYS A 9 -1.590 8.400 -6.769 1.00 0.00 C ATOM 122 O LYS A 9 -2.056 7.804 -7.737 1.00 0.00 O ATOM 123 CB LYS A 9 -0.012 9.592 -8.289 1.00 0.00 C ATOM 124 CG LYS A 9 0.724 10.870 -8.658 1.00 0.00 C ATOM 125 CD LYS A 9 -0.241 11.975 -9.051 1.00 0.00 C ATOM 126 CE LYS A 9 0.491 13.251 -9.426 1.00 0.00 C ATOM 127 NZ LYS A 9 -0.438 14.285 -9.955 1.00 0.00 N ATOM 0 H LYS A 9 1.014 9.277 -5.941 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.448 10.524 -6.979 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.706 8.774 -8.237 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.716 9.348 -9.085 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.330 11.198 -7.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.408 10.672 -9.484 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.850 11.644 -9.892 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.922 12.175 -8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.011 13.642 -8.551 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.251 13.028 -10.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.099 15.141 -10.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.915 13.921 -10.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.148 14.517 -9.231 1.00 0.00 H new ATOM 141 N TRP A 10 -1.798 8.020 -5.515 1.00 0.00 N ATOM 142 CA TRP A 10 -2.388 6.730 -5.177 1.00 0.00 C ATOM 143 C TRP A 10 -3.742 6.509 -5.846 1.00 0.00 C ATOM 144 O TRP A 10 -3.927 5.532 -6.570 1.00 0.00 O ATOM 145 CB TRP A 10 -2.527 6.596 -3.665 1.00 0.00 C ATOM 146 CG TRP A 10 -3.159 5.310 -3.255 1.00 0.00 C ATOM 147 CD1 TRP A 10 -4.325 5.155 -2.569 1.00 0.00 C ATOM 148 CD2 TRP A 10 -2.670 3.994 -3.527 1.00 0.00 C ATOM 149 NE1 TRP A 10 -4.584 3.821 -2.384 1.00 0.00 N ATOM 150 CE2 TRP A 10 -3.584 3.087 -2.966 1.00 0.00 C ATOM 151 CE3 TRP A 10 -1.546 3.495 -4.185 1.00 0.00 C ATOM 152 CZ2 TRP A 10 -3.407 1.708 -3.045 1.00 0.00 C ATOM 153 CZ3 TRP A 10 -1.374 2.129 -4.264 1.00 0.00 C ATOM 154 CH2 TRP A 10 -2.299 1.249 -3.696 1.00 0.00 C ATOM 0 H TRP A 10 -1.564 8.595 -4.706 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.713 5.963 -5.556 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.542 6.674 -3.206 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.123 7.426 -3.284 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.953 5.963 -2.222 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.391 3.437 -1.892 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.823 4.166 -4.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.121 1.026 -2.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.509 1.732 -4.774 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.134 0.185 -3.774 1.00 0.00 H new ATOM 165 N LYS A 11 -4.678 7.420 -5.619 1.00 0.00 N ATOM 166 CA LYS A 11 -6.040 7.248 -6.118 1.00 0.00 C ATOM 167 C LYS A 11 -6.090 7.398 -7.643 1.00 0.00 C ATOM 168 O LYS A 11 -7.122 7.163 -8.274 1.00 0.00 O ATOM 169 CB LYS A 11 -6.980 8.246 -5.438 1.00 0.00 C ATOM 170 CG LYS A 11 -8.457 7.938 -5.634 1.00 0.00 C ATOM 171 CD LYS A 11 -9.330 8.898 -4.845 1.00 0.00 C ATOM 172 CE LYS A 11 -10.810 8.584 -5.010 1.00 0.00 C ATOM 173 NZ LYS A 11 -11.669 9.530 -4.249 1.00 0.00 N ATOM 0 H LYS A 11 -4.523 8.282 -5.096 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.372 6.239 -5.875 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.762 8.265 -4.370 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.773 9.244 -5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.707 8.003 -6.693 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.662 6.915 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.063 8.847 -3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.136 9.919 -5.174 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.074 8.625 -6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.004 7.566 -4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.669 9.280 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.436 9.473 -3.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.503 10.499 -4.588 1.00 0.00 H new ATOM 187 N GLN A 12 -4.968 7.789 -8.226 1.00 0.00 N ATOM 188 CA GLN A 12 -4.842 7.873 -9.670 1.00 0.00 C ATOM 189 C GLN A 12 -4.191 6.597 -10.204 1.00 0.00 C ATOM 190 O GLN A 12 -4.590 6.064 -11.241 1.00 0.00 O ATOM 191 CB GLN A 12 -4.021 9.115 -10.047 1.00 0.00 C ATOM 192 CG GLN A 12 -3.833 9.322 -11.544 1.00 0.00 C ATOM 193 CD GLN A 12 -2.525 8.753 -12.062 1.00 0.00 C ATOM 194 OE1 GLN A 12 -2.449 7.592 -12.460 1.00 0.00 O ATOM 195 NE2 GLN A 12 -1.488 9.572 -12.077 1.00 0.00 N ATOM 0 H GLN A 12 -4.126 8.055 -7.715 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.829 7.968 -10.122 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.508 9.996 -9.630 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.040 9.042 -9.578 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.662 8.856 -12.077 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.872 10.389 -11.765 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.589 10.529 -11.739 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.587 9.247 -12.427 1.00 0.00 H new ATOM 204 N LEU A 13 -3.208 6.100 -9.463 1.00 0.00 N ATOM 205 CA LEU A 13 -2.443 4.929 -9.871 1.00 0.00 C ATOM 206 C LEU A 13 -3.225 3.642 -9.650 1.00 0.00 C ATOM 207 O LEU A 13 -2.876 2.607 -10.211 1.00 0.00 O ATOM 208 CB LEU A 13 -1.120 4.858 -9.101 1.00 0.00 C ATOM 209 CG LEU A 13 -0.172 6.041 -9.310 1.00 0.00 C ATOM 210 CD1 LEU A 13 1.078 5.873 -8.463 1.00 0.00 C ATOM 211 CD2 LEU A 13 0.192 6.187 -10.780 1.00 0.00 C ATOM 0 H LEU A 13 -2.920 6.495 -8.568 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.241 5.030 -10.937 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.343 4.777 -8.037 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.601 3.944 -9.389 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.683 6.951 -8.996 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.742 6.722 -8.623 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.800 5.822 -7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.590 4.954 -8.748 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.867 7.034 -10.905 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.684 5.277 -11.125 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.713 6.354 -11.364 1.00 0.00 H new ATOM 223 N THR A 14 -4.275 3.715 -8.837 1.00 0.00 N ATOM 224 CA THR A 14 -5.113 2.558 -8.530 1.00 0.00 C ATOM 225 C THR A 14 -5.509 1.793 -9.793 1.00 0.00 C ATOM 226 O THR A 14 -5.330 0.576 -9.876 1.00 0.00 O ATOM 227 CB THR A 14 -6.383 2.996 -7.781 1.00 0.00 C ATOM 228 OG1 THR A 14 -6.925 4.168 -8.401 1.00 0.00 O ATOM 229 CG2 THR A 14 -6.094 3.285 -6.318 1.00 0.00 C ATOM 0 H THR A 14 -4.569 4.575 -8.373 1.00 0.00 H new ATOM 0 HA THR A 14 -4.524 1.894 -7.897 1.00 0.00 H new ATOM 0 HB THR A 14 -7.103 2.179 -7.830 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.735 4.445 -7.924 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.013 3.592 -5.819 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.704 2.386 -5.840 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.357 4.084 -6.244 1.00 0.00 H new ATOM 237 N GLY A 15 -6.017 2.519 -10.780 1.00 0.00 N ATOM 238 CA GLY A 15 -6.420 1.906 -12.032 1.00 0.00 C ATOM 239 C GLY A 15 -5.258 1.267 -12.767 1.00 0.00 C ATOM 240 O GLY A 15 -5.407 0.209 -13.379 1.00 0.00 O ATOM 0 H GLY A 15 -6.158 3.528 -10.736 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.180 1.150 -11.834 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.879 2.661 -12.671 1.00 0.00 H new ATOM 244 N LYS A 16 -4.094 1.898 -12.694 1.00 0.00 N ATOM 245 CA LYS A 16 -2.907 1.388 -13.369 1.00 0.00 C ATOM 246 C LYS A 16 -2.356 0.168 -12.639 1.00 0.00 C ATOM 247 O LYS A 16 -1.759 -0.717 -13.249 1.00 0.00 O ATOM 248 CB LYS A 16 -1.835 2.478 -13.470 1.00 0.00 C ATOM 249 CG LYS A 16 -2.242 3.655 -14.343 1.00 0.00 C ATOM 250 CD LYS A 16 -1.131 4.690 -14.442 1.00 0.00 C ATOM 251 CE LYS A 16 -1.501 5.825 -15.385 1.00 0.00 C ATOM 252 NZ LYS A 16 -2.684 6.585 -14.904 1.00 0.00 N ATOM 0 H LYS A 16 -3.946 2.763 -12.175 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.191 1.087 -14.377 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.604 2.842 -12.469 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.920 2.040 -13.869 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.497 3.298 -15.341 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.138 4.120 -13.932 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.921 5.094 -13.452 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.217 4.210 -14.791 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.653 6.502 -15.488 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.708 5.420 -16.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.704 7.520 -15.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.552 6.065 -15.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.625 6.702 -13.872 1.00 0.00 H new ATOM 266 N ILE A 17 -2.557 0.130 -11.330 1.00 0.00 N ATOM 267 CA ILE A 17 -2.144 -1.010 -10.525 1.00 0.00 C ATOM 268 C ILE A 17 -3.049 -2.204 -10.797 1.00 0.00 C ATOM 269 O ILE A 17 -2.578 -3.332 -10.929 1.00 0.00 O ATOM 270 CB ILE A 17 -2.155 -0.674 -9.019 1.00 0.00 C ATOM 271 CG1 ILE A 17 -1.153 0.442 -8.729 1.00 0.00 C ATOM 272 CG2 ILE A 17 -1.832 -1.906 -8.186 1.00 0.00 C ATOM 273 CD1 ILE A 17 -1.141 0.889 -7.289 1.00 0.00 C ATOM 0 H ILE A 17 -3.005 0.878 -10.801 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.121 -1.261 -10.807 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.154 -0.335 -8.746 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.154 0.101 -9.002 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.383 1.298 -9.364 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.846 -1.644 -7.128 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.575 -2.680 -8.378 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.843 -2.278 -8.455 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.405 1.683 -7.161 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.128 1.261 -7.015 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.881 0.046 -6.649 1.00 0.00 H new ATOM 285 N LYS A 18 -4.347 -1.938 -10.902 1.00 0.00 N ATOM 286 CA LYS A 18 -5.320 -2.967 -11.251 1.00 0.00 C ATOM 287 C LYS A 18 -5.043 -3.507 -12.652 1.00 0.00 C ATOM 288 O LYS A 18 -5.294 -4.677 -12.944 1.00 0.00 O ATOM 289 CB LYS A 18 -6.745 -2.406 -11.174 1.00 0.00 C ATOM 290 CG LYS A 18 -7.810 -3.386 -11.634 1.00 0.00 C ATOM 291 CD LYS A 18 -9.202 -2.789 -11.539 1.00 0.00 C ATOM 292 CE LYS A 18 -10.237 -3.715 -12.150 1.00 0.00 C ATOM 293 NZ LYS A 18 -11.623 -3.217 -11.956 1.00 0.00 N ATOM 0 H LYS A 18 -4.751 -1.014 -10.750 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.228 -3.784 -10.536 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.955 -2.110 -10.146 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.805 -1.504 -11.784 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.611 -3.683 -12.664 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.760 -4.290 -11.027 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.450 -2.601 -10.494 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.224 -1.827 -12.050 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.039 -3.825 -13.216 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.143 -4.705 -11.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.295 -3.882 -12.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.824 -3.136 -10.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.722 -2.283 -12.403 1.00 0.00 H new ATOM 307 N GLU A 19 -4.528 -2.644 -13.517 1.00 0.00 N ATOM 308 CA GLU A 19 -4.157 -3.047 -14.862 1.00 0.00 C ATOM 309 C GLU A 19 -2.880 -3.886 -14.826 1.00 0.00 C ATOM 310 O GLU A 19 -2.783 -4.916 -15.495 1.00 0.00 O ATOM 311 CB GLU A 19 -3.980 -1.811 -15.753 1.00 0.00 C ATOM 312 CG GLU A 19 -3.567 -2.130 -17.182 1.00 0.00 C ATOM 313 CD GLU A 19 -2.129 -1.750 -17.471 1.00 0.00 C ATOM 314 OE1 GLU A 19 -1.244 -2.076 -16.659 1.00 0.00 O ATOM 315 OE2 GLU A 19 -1.877 -1.103 -18.510 1.00 0.00 O ATOM 0 H GLU A 19 -4.358 -1.660 -13.309 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.954 -3.659 -15.285 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.916 -1.253 -15.773 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.230 -1.159 -15.306 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.701 -3.196 -17.366 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.224 -1.602 -17.873 1.00 0.00 H new ATOM 322 N ARG A 20 -1.919 -3.446 -14.025 1.00 0.00 N ATOM 323 CA ARG A 20 -0.649 -4.145 -13.881 1.00 0.00 C ATOM 324 C ARG A 20 -0.866 -5.514 -13.243 1.00 0.00 C ATOM 325 O ARG A 20 -0.345 -6.525 -13.716 1.00 0.00 O ATOM 326 CB ARG A 20 0.308 -3.311 -13.026 1.00 0.00 C ATOM 327 CG ARG A 20 1.742 -3.823 -12.995 1.00 0.00 C ATOM 328 CD ARG A 20 2.399 -3.741 -14.366 1.00 0.00 C ATOM 329 NE ARG A 20 2.103 -4.906 -15.200 1.00 0.00 N ATOM 330 CZ ARG A 20 1.797 -4.847 -16.499 1.00 0.00 C ATOM 331 NH1 ARG A 20 1.638 -3.675 -17.101 1.00 0.00 N ATOM 332 NH2 ARG A 20 1.633 -5.966 -17.191 1.00 0.00 N ATOM 0 H ARG A 20 -1.996 -2.600 -13.460 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.212 -4.289 -14.869 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.310 -2.287 -13.400 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.074 -3.277 -12.006 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.321 -3.240 -12.279 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.752 -4.856 -12.648 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.060 -2.839 -14.875 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.478 -3.651 -14.243 1.00 0.00 H new ATOM 0 HE ARG A 20 2.132 -5.826 -14.760 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.749 -2.810 -16.571 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.404 -3.639 -18.093 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.740 -6.870 -16.731 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.399 -5.923 -18.183 1.00 0.00 H new ATOM 346 N TRP A 21 -1.638 -5.537 -12.167 1.00 0.00 N ATOM 347 CA TRP A 21 -1.969 -6.774 -11.483 1.00 0.00 C ATOM 348 C TRP A 21 -3.480 -6.972 -11.467 1.00 0.00 C ATOM 349 O TRP A 21 -4.187 -6.372 -10.659 1.00 0.00 O ATOM 350 CB TRP A 21 -1.421 -6.766 -10.051 1.00 0.00 C ATOM 351 CG TRP A 21 0.070 -6.671 -9.979 1.00 0.00 C ATOM 352 CD1 TRP A 21 0.964 -7.591 -10.435 1.00 0.00 C ATOM 353 CD2 TRP A 21 0.841 -5.607 -9.407 1.00 0.00 C ATOM 354 NE1 TRP A 21 2.245 -7.165 -10.191 1.00 0.00 N ATOM 355 CE2 TRP A 21 2.197 -5.948 -9.560 1.00 0.00 C ATOM 356 CE3 TRP A 21 0.517 -4.396 -8.788 1.00 0.00 C ATOM 357 CZ2 TRP A 21 3.225 -5.125 -9.113 1.00 0.00 C ATOM 358 CZ3 TRP A 21 1.541 -3.579 -8.340 1.00 0.00 C ATOM 359 CH2 TRP A 21 2.881 -3.946 -8.508 1.00 0.00 C ATOM 0 H TRP A 21 -2.049 -4.704 -11.747 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.507 -7.602 -12.021 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.856 -5.926 -9.509 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.743 -7.675 -9.543 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.703 -8.521 -10.918 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.095 -7.671 -10.439 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.515 -4.103 -8.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.260 -5.406 -9.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 1.302 -2.645 -7.854 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.659 -3.286 -8.153 1.00 0.00 H new ATOM 370 N GLY A 22 -3.965 -7.818 -12.367 1.00 0.00 N ATOM 371 CA GLY A 22 -5.396 -8.015 -12.525 1.00 0.00 C ATOM 372 C GLY A 22 -6.055 -8.649 -11.315 1.00 0.00 C ATOM 373 O GLY A 22 -7.250 -8.461 -11.083 1.00 0.00 O ATOM 0 H GLY A 22 -3.388 -8.376 -12.996 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.868 -7.053 -12.724 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.574 -8.644 -13.397 1.00 0.00 H new ATOM 377 N ASP A 23 -5.285 -9.401 -10.545 1.00 0.00 N ATOM 378 CA ASP A 23 -5.814 -10.062 -9.355 1.00 0.00 C ATOM 379 C ASP A 23 -6.087 -9.057 -8.235 1.00 0.00 C ATOM 380 O ASP A 23 -6.875 -9.324 -7.326 1.00 0.00 O ATOM 381 CB ASP A 23 -4.849 -11.144 -8.867 1.00 0.00 C ATOM 382 CG ASP A 23 -5.386 -11.893 -7.665 1.00 0.00 C ATOM 383 OD1 ASP A 23 -6.313 -12.714 -7.837 1.00 0.00 O ATOM 384 OD2 ASP A 23 -4.898 -11.656 -6.544 1.00 0.00 O ATOM 0 H ASP A 23 -4.294 -9.571 -10.719 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.760 -10.529 -9.630 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.658 -11.849 -9.676 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.893 -10.687 -8.610 1.00 0.00 H new ATOM 389 N LEU A 24 -5.453 -7.893 -8.315 1.00 0.00 N ATOM 390 CA LEU A 24 -5.648 -6.857 -7.310 1.00 0.00 C ATOM 391 C LEU A 24 -6.961 -6.124 -7.537 1.00 0.00 C ATOM 392 O LEU A 24 -7.239 -5.636 -8.633 1.00 0.00 O ATOM 393 CB LEU A 24 -4.485 -5.864 -7.305 1.00 0.00 C ATOM 394 CG LEU A 24 -3.159 -6.421 -6.781 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.107 -5.328 -6.741 1.00 0.00 C ATOM 396 CD2 LEU A 24 -3.338 -7.028 -5.397 1.00 0.00 C ATOM 0 H LEU A 24 -4.803 -7.644 -9.061 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.684 -7.346 -6.337 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.333 -5.501 -8.322 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.765 -5.003 -6.698 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.826 -7.206 -7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.170 -5.739 -6.366 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.954 -4.933 -7.745 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.440 -4.526 -6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.383 -7.418 -5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.695 -6.263 -4.707 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.065 -7.839 -5.447 1.00 0.00 H new ATOM 408 N THR A 25 -7.767 -6.064 -6.491 1.00 0.00 N ATOM 409 CA THR A 25 -9.062 -5.415 -6.551 1.00 0.00 C ATOM 410 C THR A 25 -8.912 -3.899 -6.430 1.00 0.00 C ATOM 411 O THR A 25 -8.274 -3.408 -5.497 1.00 0.00 O ATOM 412 CB THR A 25 -9.973 -5.931 -5.418 1.00 0.00 C ATOM 413 OG1 THR A 25 -9.862 -7.358 -5.311 1.00 0.00 O ATOM 414 CG2 THR A 25 -11.424 -5.554 -5.668 1.00 0.00 C ATOM 0 H THR A 25 -7.542 -6.463 -5.580 1.00 0.00 H new ATOM 0 HA THR A 25 -9.514 -5.651 -7.514 1.00 0.00 H new ATOM 0 HB THR A 25 -9.649 -5.466 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 25 -10.442 -7.678 -4.589 1.00 0.00 H new ATOM 0 HG21 THR A 25 -12.043 -5.930 -4.854 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.514 -4.469 -5.721 1.00 0.00 H new ATOM 0 HG23 THR A 25 -11.757 -5.992 -6.609 1.00 0.00 H new ATOM 422 N ASP A 26 -9.493 -3.167 -7.377 1.00 0.00 N ATOM 423 CA ASP A 26 -9.449 -1.700 -7.367 1.00 0.00 C ATOM 424 C ASP A 26 -10.020 -1.147 -6.066 1.00 0.00 C ATOM 425 O ASP A 26 -9.453 -0.237 -5.462 1.00 0.00 O ATOM 426 CB ASP A 26 -10.231 -1.132 -8.555 1.00 0.00 C ATOM 427 CG ASP A 26 -10.276 0.386 -8.561 1.00 0.00 C ATOM 428 OD1 ASP A 26 -9.333 1.010 -9.087 1.00 0.00 O ATOM 429 OD2 ASP A 26 -11.262 0.960 -8.051 1.00 0.00 O ATOM 0 H ASP A 26 -10.003 -3.564 -8.166 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.405 -1.397 -7.448 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.777 -1.481 -9.483 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.249 -1.521 -8.533 1.00 0.00 H new ATOM 434 N ASP A 27 -11.141 -1.721 -5.641 1.00 0.00 N ATOM 435 CA ASP A 27 -11.809 -1.320 -4.404 1.00 0.00 C ATOM 436 C ASP A 27 -10.877 -1.462 -3.204 1.00 0.00 C ATOM 437 O ASP A 27 -10.912 -0.651 -2.280 1.00 0.00 O ATOM 438 CB ASP A 27 -13.061 -2.178 -4.178 1.00 0.00 C ATOM 439 CG ASP A 27 -14.047 -2.108 -5.327 1.00 0.00 C ATOM 440 OD1 ASP A 27 -13.782 -2.727 -6.379 1.00 0.00 O ATOM 441 OD2 ASP A 27 -15.097 -1.444 -5.181 1.00 0.00 O ATOM 0 H ASP A 27 -11.612 -2.475 -6.141 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.094 -0.272 -4.503 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.761 -3.215 -4.028 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.556 -1.854 -3.263 1.00 0.00 H new ATOM 446 N ASP A 28 -10.046 -2.497 -3.229 1.00 0.00 N ATOM 447 CA ASP A 28 -9.089 -2.752 -2.155 1.00 0.00 C ATOM 448 C ASP A 28 -7.951 -1.751 -2.196 1.00 0.00 C ATOM 449 O ASP A 28 -7.443 -1.327 -1.160 1.00 0.00 O ATOM 450 CB ASP A 28 -8.521 -4.167 -2.259 1.00 0.00 C ATOM 451 CG ASP A 28 -9.443 -5.215 -1.680 1.00 0.00 C ATOM 452 OD1 ASP A 28 -10.483 -5.514 -2.303 1.00 0.00 O ATOM 453 OD2 ASP A 28 -9.117 -5.762 -0.604 1.00 0.00 O ATOM 0 H ASP A 28 -10.015 -3.179 -3.987 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.621 -2.648 -1.209 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.327 -4.399 -3.306 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.563 -4.207 -1.741 1.00 0.00 H new ATOM 458 N LEU A 29 -7.547 -1.386 -3.401 1.00 0.00 N ATOM 459 CA LEU A 29 -6.479 -0.419 -3.584 1.00 0.00 C ATOM 460 C LEU A 29 -6.946 0.962 -3.140 1.00 0.00 C ATOM 461 O LEU A 29 -6.269 1.642 -2.373 1.00 0.00 O ATOM 462 CB LEU A 29 -6.046 -0.385 -5.052 1.00 0.00 C ATOM 463 CG LEU A 29 -5.579 -1.728 -5.622 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.328 -1.613 -7.118 1.00 0.00 C ATOM 465 CD2 LEU A 29 -4.326 -2.208 -4.901 1.00 0.00 C ATOM 0 H LEU A 29 -7.944 -1.746 -4.269 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.625 -0.714 -2.975 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.880 -0.023 -5.653 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.238 0.339 -5.160 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.367 -2.464 -5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.997 -2.576 -7.506 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.249 -1.317 -7.620 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.558 -0.864 -7.301 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.009 -3.163 -5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.530 -1.474 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.541 -2.330 -3.840 1.00 0.00 H new ATOM 477 N GLN A 30 -8.131 1.344 -3.594 1.00 0.00 N ATOM 478 CA GLN A 30 -8.681 2.671 -3.333 1.00 0.00 C ATOM 479 C GLN A 30 -9.195 2.788 -1.886 1.00 0.00 C ATOM 480 O GLN A 30 -10.288 3.303 -1.637 1.00 0.00 O ATOM 481 CB GLN A 30 -9.819 2.937 -4.328 1.00 0.00 C ATOM 482 CG GLN A 30 -10.230 4.394 -4.431 1.00 0.00 C ATOM 483 CD GLN A 30 -11.439 4.590 -5.322 1.00 0.00 C ATOM 484 OE1 GLN A 30 -12.577 4.551 -4.858 1.00 0.00 O ATOM 485 NE2 GLN A 30 -11.203 4.781 -6.610 1.00 0.00 N ATOM 0 H GLN A 30 -8.739 0.746 -4.153 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.894 3.414 -3.460 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -9.513 2.587 -5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.687 2.346 -4.036 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.450 4.778 -3.435 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.396 4.978 -4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.243 4.807 -6.954 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -11.981 4.903 -7.258 1.00 0.00 H new ATOM 494 N ALA A 31 -8.389 2.330 -0.932 1.00 0.00 N ATOM 495 CA ALA A 31 -8.786 2.325 0.468 1.00 0.00 C ATOM 496 C ALA A 31 -8.172 3.490 1.251 1.00 0.00 C ATOM 497 O ALA A 31 -8.741 4.581 1.291 1.00 0.00 O ATOM 498 CB ALA A 31 -8.433 0.994 1.119 1.00 0.00 C ATOM 0 H ALA A 31 -7.456 1.957 -1.106 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.868 2.456 0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -8.737 1.009 2.166 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.952 0.187 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.357 0.832 1.056 1.00 0.00 H new ATOM 504 N ALA A 32 -6.997 3.276 1.850 1.00 0.00 N ATOM 505 CA ALA A 32 -6.457 4.253 2.795 1.00 0.00 C ATOM 506 C ALA A 32 -4.949 4.486 2.654 1.00 0.00 C ATOM 507 O ALA A 32 -4.525 5.475 2.058 1.00 0.00 O ATOM 508 CB ALA A 32 -6.781 3.822 4.219 1.00 0.00 C ATOM 0 H ALA A 32 -6.413 2.453 1.701 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.936 5.204 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.377 4.552 4.921 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.862 3.759 4.343 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.336 2.846 4.414 1.00 0.00 H new ATOM 514 N ASP A 33 -4.156 3.569 3.214 1.00 0.00 N ATOM 515 CA ASP A 33 -2.708 3.770 3.389 1.00 0.00 C ATOM 516 C ASP A 33 -2.002 4.188 2.104 1.00 0.00 C ATOM 517 O ASP A 33 -1.200 5.120 2.116 1.00 0.00 O ATOM 518 CB ASP A 33 -2.059 2.506 3.951 1.00 0.00 C ATOM 519 CG ASP A 33 -2.562 2.172 5.337 1.00 0.00 C ATOM 520 OD1 ASP A 33 -3.677 1.624 5.452 1.00 0.00 O ATOM 521 OD2 ASP A 33 -1.852 2.468 6.320 1.00 0.00 O ATOM 0 H ASP A 33 -4.493 2.670 3.558 1.00 0.00 H new ATOM 0 HA ASP A 33 -2.594 4.591 4.096 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.260 1.669 3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.977 2.638 3.981 1.00 0.00 H new ATOM 526 N GLY A 34 -2.261 3.478 1.017 1.00 0.00 N ATOM 527 CA GLY A 34 -1.769 3.901 -0.283 1.00 0.00 C ATOM 528 C GLY A 34 -0.298 3.604 -0.529 1.00 0.00 C ATOM 529 O GLY A 34 0.034 2.891 -1.469 1.00 0.00 O ATOM 0 H GLY A 34 -2.804 2.614 1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.360 3.412 -1.057 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.932 4.974 -0.388 1.00 0.00 H new ATOM 533 N HIS A 35 0.570 4.157 0.317 1.00 0.00 N ATOM 534 CA HIS A 35 2.028 4.071 0.141 1.00 0.00 C ATOM 535 C HIS A 35 2.518 2.634 -0.095 1.00 0.00 C ATOM 536 O HIS A 35 1.808 1.673 0.186 1.00 0.00 O ATOM 537 CB HIS A 35 2.740 4.687 1.354 1.00 0.00 C ATOM 538 CG HIS A 35 2.657 3.872 2.611 1.00 0.00 C ATOM 539 ND1 HIS A 35 1.476 3.620 3.276 1.00 0.00 N ATOM 540 CD2 HIS A 35 3.621 3.238 3.314 1.00 0.00 C ATOM 541 CE1 HIS A 35 1.722 2.865 4.331 1.00 0.00 C ATOM 542 NE2 HIS A 35 3.018 2.620 4.380 1.00 0.00 N ATOM 0 H HIS A 35 0.287 4.679 1.146 1.00 0.00 H new ATOM 0 HA HIS A 35 2.276 4.636 -0.757 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.790 4.838 1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.314 5.672 1.547 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.557 3.963 2.997 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.675 3.221 3.079 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.986 2.508 5.036 1.00 0.00 H new ATOM 551 N ALA A 36 3.762 2.519 -0.564 1.00 0.00 N ATOM 552 CA ALA A 36 4.341 1.253 -1.040 1.00 0.00 C ATOM 553 C ALA A 36 4.065 0.056 -0.126 1.00 0.00 C ATOM 554 O ALA A 36 3.740 -1.033 -0.605 1.00 0.00 O ATOM 555 CB ALA A 36 5.840 1.414 -1.236 1.00 0.00 C ATOM 0 H ALA A 36 4.405 3.308 -0.626 1.00 0.00 H new ATOM 0 HA ALA A 36 3.848 1.032 -1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.264 0.474 -1.589 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.029 2.196 -1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.303 1.688 -0.288 1.00 0.00 H new ATOM 561 N GLU A 37 4.192 0.255 1.181 1.00 0.00 N ATOM 562 CA GLU A 37 3.982 -0.827 2.146 1.00 0.00 C ATOM 563 C GLU A 37 2.557 -1.380 2.090 1.00 0.00 C ATOM 564 O GLU A 37 2.305 -2.502 2.535 1.00 0.00 O ATOM 565 CB GLU A 37 4.291 -0.346 3.562 1.00 0.00 C ATOM 566 CG GLU A 37 5.775 -0.178 3.840 1.00 0.00 C ATOM 567 CD GLU A 37 6.517 -1.500 3.849 1.00 0.00 C ATOM 568 OE1 GLU A 37 6.925 -1.964 2.770 1.00 0.00 O ATOM 569 OE2 GLU A 37 6.701 -2.079 4.944 1.00 0.00 O ATOM 0 H GLU A 37 4.439 1.152 1.600 1.00 0.00 H new ATOM 0 HA GLU A 37 4.664 -1.633 1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.789 0.607 3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.875 -1.056 4.276 1.00 0.00 H new ATOM 0 HG2 GLU A 37 6.211 0.475 3.084 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.907 0.316 4.803 1.00 0.00 H new ATOM 576 N TYR A 38 1.627 -0.605 1.544 1.00 0.00 N ATOM 577 CA TYR A 38 0.246 -1.053 1.438 1.00 0.00 C ATOM 578 C TYR A 38 0.086 -1.960 0.223 1.00 0.00 C ATOM 579 O TYR A 38 -0.711 -2.901 0.240 1.00 0.00 O ATOM 580 CB TYR A 38 -0.719 0.134 1.352 1.00 0.00 C ATOM 581 CG TYR A 38 -2.169 -0.260 1.528 1.00 0.00 C ATOM 582 CD1 TYR A 38 -2.643 -0.680 2.764 1.00 0.00 C ATOM 583 CD2 TYR A 38 -3.061 -0.214 0.466 1.00 0.00 C ATOM 584 CE1 TYR A 38 -3.962 -1.045 2.938 1.00 0.00 C ATOM 585 CE2 TYR A 38 -4.384 -0.578 0.631 1.00 0.00 C ATOM 586 CZ TYR A 38 -4.828 -0.994 1.872 1.00 0.00 C ATOM 587 OH TYR A 38 -6.145 -1.353 2.049 1.00 0.00 O ATOM 0 H TYR A 38 1.803 0.328 1.171 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.001 -1.616 2.338 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.453 0.865 2.115 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -0.597 0.623 0.386 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.966 -0.722 3.605 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.716 0.111 -0.504 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.312 -1.369 3.907 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.067 -0.538 -0.205 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.626 -1.261 1.200 1.00 0.00 H new ATOM 597 N LEU A 39 0.859 -1.682 -0.828 1.00 0.00 N ATOM 598 CA LEU A 39 0.883 -2.553 -1.999 1.00 0.00 C ATOM 599 C LEU A 39 1.368 -3.929 -1.589 1.00 0.00 C ATOM 600 O LEU A 39 0.760 -4.939 -1.932 1.00 0.00 O ATOM 601 CB LEU A 39 1.791 -2.011 -3.112 1.00 0.00 C ATOM 602 CG LEU A 39 1.241 -0.828 -3.911 1.00 0.00 C ATOM 603 CD1 LEU A 39 1.347 0.458 -3.117 1.00 0.00 C ATOM 604 CD2 LEU A 39 1.972 -0.699 -5.238 1.00 0.00 C ATOM 0 H LEU A 39 1.471 -0.868 -0.891 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.132 -2.600 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.740 -1.713 -2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.006 -2.824 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 39 0.186 -1.014 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.949 1.284 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.776 0.364 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.392 0.653 -2.878 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.569 0.147 -5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.034 -0.540 -5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.837 -1.612 -5.818 1.00 0.00 H new ATOM 616 N VAL A 40 2.460 -3.948 -0.830 1.00 0.00 N ATOM 617 CA VAL A 40 3.014 -5.187 -0.307 1.00 0.00 C ATOM 618 C VAL A 40 1.957 -5.947 0.489 1.00 0.00 C ATOM 619 O VAL A 40 1.786 -7.151 0.318 1.00 0.00 O ATOM 620 CB VAL A 40 4.239 -4.920 0.596 1.00 0.00 C ATOM 621 CG1 VAL A 40 4.767 -6.214 1.194 1.00 0.00 C ATOM 622 CG2 VAL A 40 5.336 -4.211 -0.186 1.00 0.00 C ATOM 0 H VAL A 40 2.980 -3.112 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 40 3.334 -5.788 -1.158 1.00 0.00 H new ATOM 0 HB VAL A 40 3.920 -4.273 1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 40 5.629 -5.998 1.825 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.987 -6.683 1.793 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.065 -6.890 0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.190 -4.032 0.467 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.645 -4.834 -1.025 1.00 0.00 H new ATOM 0 HG23 VAL A 40 4.959 -3.259 -0.560 1.00 0.00 H new ATOM 632 N GLY A 41 1.231 -5.223 1.335 1.00 0.00 N ATOM 633 CA GLY A 41 0.189 -5.834 2.138 1.00 0.00 C ATOM 634 C GLY A 41 -0.882 -6.501 1.294 1.00 0.00 C ATOM 635 O GLY A 41 -1.294 -7.629 1.576 1.00 0.00 O ATOM 0 H GLY A 41 1.347 -4.220 1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.635 -6.573 2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.272 -5.074 2.769 1.00 0.00 H new ATOM 639 N LYS A 42 -1.326 -5.815 0.247 1.00 0.00 N ATOM 640 CA LYS A 42 -2.350 -6.355 -0.641 1.00 0.00 C ATOM 641 C LYS A 42 -1.793 -7.470 -1.523 1.00 0.00 C ATOM 642 O LYS A 42 -2.507 -8.413 -1.858 1.00 0.00 O ATOM 643 CB LYS A 42 -2.966 -5.247 -1.499 1.00 0.00 C ATOM 644 CG LYS A 42 -3.937 -4.364 -0.730 1.00 0.00 C ATOM 645 CD LYS A 42 -5.097 -5.177 -0.171 1.00 0.00 C ATOM 646 CE LYS A 42 -6.041 -4.322 0.661 1.00 0.00 C ATOM 647 NZ LYS A 42 -7.164 -5.120 1.223 1.00 0.00 N ATOM 0 H LYS A 42 -0.994 -4.885 -0.008 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.134 -6.784 -0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.168 -4.628 -1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.486 -5.698 -2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.412 -3.866 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.320 -3.583 -1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.649 -5.633 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.708 -5.990 0.442 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.486 -3.854 1.474 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.441 -3.517 0.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.811 -4.492 1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.679 -5.587 0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.787 -5.840 1.872 1.00 0.00 H new ATOM 661 N LEU A 43 -0.521 -7.365 -1.889 1.00 0.00 N ATOM 662 CA LEU A 43 0.141 -8.421 -2.650 1.00 0.00 C ATOM 663 C LEU A 43 0.243 -9.687 -1.809 1.00 0.00 C ATOM 664 O LEU A 43 0.154 -10.798 -2.328 1.00 0.00 O ATOM 665 CB LEU A 43 1.533 -7.977 -3.109 1.00 0.00 C ATOM 666 CG LEU A 43 1.549 -6.854 -4.149 1.00 0.00 C ATOM 667 CD1 LEU A 43 2.975 -6.431 -4.462 1.00 0.00 C ATOM 668 CD2 LEU A 43 0.833 -7.292 -5.420 1.00 0.00 C ATOM 0 H LEU A 43 0.072 -6.563 -1.673 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.458 -8.630 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.099 -7.650 -2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.054 -8.840 -3.522 1.00 0.00 H new ATOM 0 HG LEU A 43 1.021 -5.996 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.963 -5.632 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.457 -6.074 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.529 -7.283 -4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.855 -6.481 -6.148 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.333 -8.166 -5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.202 -7.543 -5.187 1.00 0.00 H new ATOM 680 N GLN A 44 0.424 -9.510 -0.507 1.00 0.00 N ATOM 681 CA GLN A 44 0.443 -10.629 0.425 1.00 0.00 C ATOM 682 C GLN A 44 -0.967 -11.160 0.640 1.00 0.00 C ATOM 683 O GLN A 44 -1.184 -12.368 0.711 1.00 0.00 O ATOM 684 CB GLN A 44 1.045 -10.206 1.768 1.00 0.00 C ATOM 685 CG GLN A 44 2.490 -9.756 1.669 1.00 0.00 C ATOM 686 CD GLN A 44 3.391 -10.826 1.096 1.00 0.00 C ATOM 687 OE1 GLN A 44 3.589 -10.907 -0.118 1.00 0.00 O ATOM 688 NE2 GLN A 44 3.930 -11.663 1.963 1.00 0.00 N ATOM 0 H GLN A 44 0.560 -8.598 -0.071 1.00 0.00 H new ATOM 0 HA GLN A 44 1.062 -11.417 -0.004 1.00 0.00 H new ATOM 0 HB2 GLN A 44 0.448 -9.395 2.185 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.980 -11.041 2.465 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.548 -8.864 1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.849 -9.475 2.659 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.739 -11.558 2.959 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.538 -12.414 1.636 1.00 0.00 H new ATOM 697 N GLU A 45 -1.922 -10.243 0.734 1.00 0.00 N ATOM 698 CA GLU A 45 -3.314 -10.598 0.971 1.00 0.00 C ATOM 699 C GLU A 45 -3.885 -11.373 -0.214 1.00 0.00 C ATOM 700 O GLU A 45 -4.498 -12.427 -0.046 1.00 0.00 O ATOM 701 CB GLU A 45 -4.144 -9.336 1.213 1.00 0.00 C ATOM 702 CG GLU A 45 -5.559 -9.615 1.691 1.00 0.00 C ATOM 703 CD GLU A 45 -6.438 -8.383 1.667 1.00 0.00 C ATOM 704 OE1 GLU A 45 -6.092 -7.380 2.327 1.00 0.00 O ATOM 705 OE2 GLU A 45 -7.485 -8.413 0.991 1.00 0.00 O ATOM 0 H GLU A 45 -1.755 -9.240 0.649 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.359 -11.234 1.855 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.637 -8.715 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.190 -8.760 0.289 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.005 -10.386 1.063 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.524 -10.011 2.706 1.00 0.00 H new ATOM 712 N ARG A 46 -3.680 -10.843 -1.413 1.00 0.00 N ATOM 713 CA ARG A 46 -4.185 -11.473 -2.622 1.00 0.00 C ATOM 714 C ARG A 46 -3.321 -12.658 -3.035 1.00 0.00 C ATOM 715 O ARG A 46 -3.774 -13.800 -3.003 1.00 0.00 O ATOM 716 CB ARG A 46 -4.271 -10.458 -3.763 1.00 0.00 C ATOM 717 CG ARG A 46 -5.482 -9.542 -3.675 1.00 0.00 C ATOM 718 CD ARG A 46 -6.772 -10.345 -3.621 1.00 0.00 C ATOM 719 NE ARG A 46 -6.796 -11.394 -4.639 1.00 0.00 N ATOM 720 CZ ARG A 46 -7.572 -12.475 -4.589 1.00 0.00 C ATOM 721 NH1 ARG A 46 -8.401 -12.667 -3.569 1.00 0.00 N ATOM 722 NH2 ARG A 46 -7.511 -13.371 -5.560 1.00 0.00 N ATOM 0 H ARG A 46 -3.166 -9.976 -1.572 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.186 -11.845 -2.406 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.366 -9.850 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.299 -10.993 -4.712 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.403 -8.914 -2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.501 -8.875 -4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.881 -10.793 -2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.622 -9.678 -3.764 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.176 -11.291 -5.442 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.448 -11.983 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.991 -13.499 -3.541 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.872 -13.232 -6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.103 -14.201 -5.526 1.00 0.00 H new ATOM 736 N TYR A 47 -2.075 -12.388 -3.399 1.00 0.00 N ATOM 737 CA TYR A 47 -1.177 -13.437 -3.865 1.00 0.00 C ATOM 738 C TYR A 47 -0.584 -14.203 -2.688 1.00 0.00 C ATOM 739 O TYR A 47 -0.985 -15.329 -2.400 1.00 0.00 O ATOM 740 CB TYR A 47 -0.043 -12.852 -4.706 1.00 0.00 C ATOM 741 CG TYR A 47 -0.493 -12.088 -5.929 1.00 0.00 C ATOM 742 CD1 TYR A 47 -0.716 -12.738 -7.136 1.00 0.00 C ATOM 743 CD2 TYR A 47 -0.672 -10.710 -5.883 1.00 0.00 C ATOM 744 CE1 TYR A 47 -1.101 -12.036 -8.263 1.00 0.00 C ATOM 745 CE2 TYR A 47 -1.063 -10.005 -7.002 1.00 0.00 C ATOM 746 CZ TYR A 47 -1.274 -10.670 -8.189 1.00 0.00 C ATOM 747 OH TYR A 47 -1.643 -9.963 -9.308 1.00 0.00 O ATOM 0 H TYR A 47 -1.663 -11.455 -3.381 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.763 -14.120 -4.481 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.551 -12.188 -4.078 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.612 -13.663 -5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.587 -13.809 -7.195 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.502 -10.183 -4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.265 -12.554 -9.196 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.203 -8.936 -6.947 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.969 -10.583 -9.994 1.00 0.00 H new ATOM 757 N GLY A 48 0.351 -13.569 -1.996 1.00 0.00 N ATOM 758 CA GLY A 48 1.057 -14.229 -0.918 1.00 0.00 C ATOM 759 C GLY A 48 2.476 -14.585 -1.316 1.00 0.00 C ATOM 760 O GLY A 48 2.821 -15.763 -1.427 1.00 0.00 O ATOM 0 H GLY A 48 0.634 -12.604 -2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.076 -13.579 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.521 -15.134 -0.631 1.00 0.00 H new ATOM 764 N TRP A 49 3.291 -13.568 -1.538 1.00 0.00 N ATOM 765 CA TRP A 49 4.674 -13.759 -1.952 1.00 0.00 C ATOM 766 C TRP A 49 5.605 -13.530 -0.771 1.00 0.00 C ATOM 767 O TRP A 49 5.168 -13.475 0.377 1.00 0.00 O ATOM 768 CB TRP A 49 5.049 -12.776 -3.065 1.00 0.00 C ATOM 769 CG TRP A 49 4.221 -12.874 -4.308 1.00 0.00 C ATOM 770 CD1 TRP A 49 3.598 -13.981 -4.807 1.00 0.00 C ATOM 771 CD2 TRP A 49 3.951 -11.812 -5.229 1.00 0.00 C ATOM 772 NE1 TRP A 49 2.954 -13.669 -5.981 1.00 0.00 N ATOM 773 CE2 TRP A 49 3.156 -12.342 -6.261 1.00 0.00 C ATOM 774 CE3 TRP A 49 4.304 -10.460 -5.276 1.00 0.00 C ATOM 775 CZ2 TRP A 49 2.712 -11.568 -7.330 1.00 0.00 C ATOM 776 CZ3 TRP A 49 3.861 -9.694 -6.336 1.00 0.00 C ATOM 777 CH2 TRP A 49 3.071 -10.248 -7.350 1.00 0.00 C ATOM 0 H TRP A 49 3.016 -12.591 -1.438 1.00 0.00 H new ATOM 0 HA TRP A 49 4.777 -14.779 -2.321 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.970 -11.762 -2.674 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.094 -12.934 -3.331 1.00 0.00 H new ATOM 0 HD1 TRP A 49 3.609 -14.958 -4.347 1.00 0.00 H new ATOM 0 HE1 TRP A 49 2.413 -14.319 -6.551 1.00 0.00 H new ATOM 0 HE3 TRP A 49 4.912 -10.023 -4.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 2.106 -11.995 -8.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 4.129 -8.649 -6.384 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.738 -9.621 -8.164 1.00 0.00 H new ATOM 788 N SER A 50 6.891 -13.441 -1.055 1.00 0.00 N ATOM 789 CA SER A 50 7.835 -12.906 -0.099 1.00 0.00 C ATOM 790 C SER A 50 7.866 -11.391 -0.259 1.00 0.00 C ATOM 791 O SER A 50 7.646 -10.883 -1.363 1.00 0.00 O ATOM 792 CB SER A 50 9.221 -13.513 -0.326 1.00 0.00 C ATOM 793 OG SER A 50 9.604 -13.424 -1.691 1.00 0.00 O ATOM 0 H SER A 50 7.303 -13.733 -1.941 1.00 0.00 H new ATOM 0 HA SER A 50 7.531 -13.159 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.953 -12.996 0.294 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.219 -14.557 -0.014 1.00 0.00 H new ATOM 0 HG SER A 50 10.494 -13.818 -1.807 1.00 0.00 H new ATOM 799 N LYS A 51 8.114 -10.666 0.826 1.00 0.00 N ATOM 800 CA LYS A 51 8.104 -9.207 0.769 1.00 0.00 C ATOM 801 C LYS A 51 9.127 -8.697 -0.236 1.00 0.00 C ATOM 802 O LYS A 51 8.878 -7.725 -0.933 1.00 0.00 O ATOM 803 CB LYS A 51 8.369 -8.572 2.138 1.00 0.00 C ATOM 804 CG LYS A 51 8.197 -7.062 2.112 1.00 0.00 C ATOM 805 CD LYS A 51 8.381 -6.428 3.475 1.00 0.00 C ATOM 806 CE LYS A 51 7.944 -4.971 3.453 1.00 0.00 C ATOM 807 NZ LYS A 51 8.196 -4.287 4.746 1.00 0.00 N ATOM 0 H LYS A 51 8.322 -11.057 1.745 1.00 0.00 H new ATOM 0 HA LYS A 51 7.104 -8.914 0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 51 7.689 -9.001 2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.382 -8.815 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 51 8.916 -6.631 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.203 -6.820 1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.801 -6.976 4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.427 -6.495 3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.475 -4.447 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.881 -4.916 3.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.374 -3.700 4.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 8.351 -4.997 5.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.039 -3.684 4.661 1.00 0.00 H new ATOM 821 N GLU A 52 10.265 -9.369 -0.317 1.00 0.00 N ATOM 822 CA GLU A 52 11.309 -9.000 -1.263 1.00 0.00 C ATOM 823 C GLU A 52 10.806 -9.120 -2.703 1.00 0.00 C ATOM 824 O GLU A 52 11.088 -8.266 -3.548 1.00 0.00 O ATOM 825 CB GLU A 52 12.527 -9.890 -1.045 1.00 0.00 C ATOM 826 CG GLU A 52 13.669 -9.612 -1.999 1.00 0.00 C ATOM 827 CD GLU A 52 14.867 -10.477 -1.706 1.00 0.00 C ATOM 828 OE1 GLU A 52 14.728 -11.717 -1.734 1.00 0.00 O ATOM 829 OE2 GLU A 52 15.952 -9.924 -1.427 1.00 0.00 O ATOM 0 H GLU A 52 10.491 -10.177 0.264 1.00 0.00 H new ATOM 0 HA GLU A 52 11.589 -7.960 -1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.881 -9.760 -0.022 1.00 0.00 H new ATOM 0 HB3 GLU A 52 12.226 -10.933 -1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.337 -9.785 -3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.953 -8.562 -1.929 1.00 0.00 H new ATOM 836 N ARG A 53 10.048 -10.176 -2.968 1.00 0.00 N ATOM 837 CA ARG A 53 9.454 -10.388 -4.281 1.00 0.00 C ATOM 838 C ARG A 53 8.399 -9.321 -4.552 1.00 0.00 C ATOM 839 O ARG A 53 8.298 -8.798 -5.662 1.00 0.00 O ATOM 840 CB ARG A 53 8.843 -11.790 -4.352 1.00 0.00 C ATOM 841 CG ARG A 53 8.125 -12.109 -5.657 1.00 0.00 C ATOM 842 CD ARG A 53 7.678 -13.562 -5.682 1.00 0.00 C ATOM 843 NE ARG A 53 6.778 -13.865 -6.795 1.00 0.00 N ATOM 844 CZ ARG A 53 6.077 -14.997 -6.891 1.00 0.00 C ATOM 845 NH1 ARG A 53 6.198 -15.937 -5.958 1.00 0.00 N ATOM 846 NH2 ARG A 53 5.256 -15.187 -7.915 1.00 0.00 N ATOM 0 H ARG A 53 9.829 -10.903 -2.287 1.00 0.00 H new ATOM 0 HA ARG A 53 10.226 -10.308 -5.046 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.634 -12.524 -4.200 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.139 -11.906 -3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.260 -11.455 -5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.787 -11.912 -6.500 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.556 -14.205 -5.746 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.178 -13.799 -4.743 1.00 0.00 H new ATOM 0 HE ARG A 53 6.681 -13.173 -7.538 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.827 -15.793 -5.168 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.662 -16.801 -6.032 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.159 -14.467 -8.631 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.721 -16.053 -7.986 1.00 0.00 H new ATOM 860 N ALA A 54 7.627 -8.992 -3.523 1.00 0.00 N ATOM 861 CA ALA A 54 6.632 -7.935 -3.616 1.00 0.00 C ATOM 862 C ALA A 54 7.306 -6.594 -3.903 1.00 0.00 C ATOM 863 O ALA A 54 6.880 -5.857 -4.792 1.00 0.00 O ATOM 864 CB ALA A 54 5.809 -7.866 -2.336 1.00 0.00 C ATOM 0 H ALA A 54 7.673 -9.446 -2.611 1.00 0.00 H new ATOM 0 HA ALA A 54 5.958 -8.161 -4.442 1.00 0.00 H new ATOM 0 HB1 ALA A 54 5.069 -7.070 -2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 54 5.302 -8.818 -2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 54 6.467 -7.661 -1.491 1.00 0.00 H new ATOM 870 N GLU A 55 8.374 -6.301 -3.159 1.00 0.00 N ATOM 871 CA GLU A 55 9.155 -5.080 -3.352 1.00 0.00 C ATOM 872 C GLU A 55 9.587 -4.935 -4.807 1.00 0.00 C ATOM 873 O GLU A 55 9.452 -3.863 -5.400 1.00 0.00 O ATOM 874 CB GLU A 55 10.407 -5.087 -2.463 1.00 0.00 C ATOM 875 CG GLU A 55 10.145 -4.874 -0.978 1.00 0.00 C ATOM 876 CD GLU A 55 11.431 -4.822 -0.168 1.00 0.00 C ATOM 877 OE1 GLU A 55 12.309 -3.989 -0.490 1.00 0.00 O ATOM 878 OE2 GLU A 55 11.583 -5.624 0.781 1.00 0.00 O ATOM 0 H GLU A 55 8.720 -6.901 -2.410 1.00 0.00 H new ATOM 0 HA GLU A 55 8.518 -4.240 -3.077 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.921 -6.040 -2.593 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.086 -4.309 -2.812 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.592 -3.945 -0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.514 -5.680 -0.603 1.00 0.00 H new ATOM 885 N GLN A 56 10.091 -6.026 -5.375 1.00 0.00 N ATOM 886 CA GLN A 56 10.605 -6.018 -6.740 1.00 0.00 C ATOM 887 C GLN A 56 9.516 -5.625 -7.736 1.00 0.00 C ATOM 888 O GLN A 56 9.743 -4.806 -8.629 1.00 0.00 O ATOM 889 CB GLN A 56 11.174 -7.395 -7.098 1.00 0.00 C ATOM 890 CG GLN A 56 11.875 -7.436 -8.447 1.00 0.00 C ATOM 891 CD GLN A 56 13.092 -6.529 -8.508 1.00 0.00 C ATOM 892 OE1 GLN A 56 13.421 -5.983 -9.559 1.00 0.00 O ATOM 893 NE2 GLN A 56 13.774 -6.364 -7.383 1.00 0.00 N ATOM 0 H GLN A 56 10.154 -6.931 -4.908 1.00 0.00 H new ATOM 0 HA GLN A 56 11.401 -5.276 -6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 56 11.878 -7.700 -6.324 1.00 0.00 H new ATOM 0 HB3 GLN A 56 10.364 -8.124 -7.097 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.180 -8.460 -8.661 1.00 0.00 H new ATOM 0 HG3 GLN A 56 11.171 -7.144 -9.226 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.471 -6.833 -6.529 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.602 -5.768 -7.371 1.00 0.00 H new ATOM 902 N GLU A 57 8.335 -6.199 -7.569 1.00 0.00 N ATOM 903 CA GLU A 57 7.226 -5.937 -8.474 1.00 0.00 C ATOM 904 C GLU A 57 6.665 -4.531 -8.258 1.00 0.00 C ATOM 905 O GLU A 57 6.246 -3.869 -9.209 1.00 0.00 O ATOM 906 CB GLU A 57 6.132 -6.994 -8.287 1.00 0.00 C ATOM 907 CG GLU A 57 6.636 -8.427 -8.413 1.00 0.00 C ATOM 908 CD GLU A 57 7.381 -8.683 -9.709 1.00 0.00 C ATOM 909 OE1 GLU A 57 6.728 -9.005 -10.725 1.00 0.00 O ATOM 910 OE2 GLU A 57 8.624 -8.564 -9.719 1.00 0.00 O ATOM 0 H GLU A 57 8.119 -6.850 -6.814 1.00 0.00 H new ATOM 0 HA GLU A 57 7.595 -5.995 -9.498 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.677 -6.863 -7.305 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.348 -6.828 -9.026 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.293 -8.650 -7.573 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.790 -9.111 -8.346 1.00 0.00 H new ATOM 917 N VAL A 58 6.666 -4.072 -7.010 1.00 0.00 N ATOM 918 CA VAL A 58 6.226 -2.715 -6.695 1.00 0.00 C ATOM 919 C VAL A 58 7.154 -1.682 -7.338 1.00 0.00 C ATOM 920 O VAL A 58 6.700 -0.697 -7.926 1.00 0.00 O ATOM 921 CB VAL A 58 6.163 -2.478 -5.168 1.00 0.00 C ATOM 922 CG1 VAL A 58 5.870 -1.019 -4.853 1.00 0.00 C ATOM 923 CG2 VAL A 58 5.110 -3.373 -4.533 1.00 0.00 C ATOM 0 H VAL A 58 6.966 -4.617 -6.202 1.00 0.00 H new ATOM 0 HA VAL A 58 5.222 -2.598 -7.102 1.00 0.00 H new ATOM 0 HB VAL A 58 7.138 -2.729 -4.749 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.831 -0.881 -3.772 1.00 0.00 H new ATOM 0 HG12 VAL A 58 6.657 -0.391 -5.271 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.911 -0.738 -5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 58 5.079 -3.193 -3.458 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.135 -3.151 -4.966 1.00 0.00 H new ATOM 0 HG23 VAL A 58 5.360 -4.417 -4.719 1.00 0.00 H new ATOM 933 N ARG A 59 8.455 -1.920 -7.241 1.00 0.00 N ATOM 934 CA ARG A 59 9.441 -1.020 -7.828 1.00 0.00 C ATOM 935 C ARG A 59 9.433 -1.127 -9.344 1.00 0.00 C ATOM 936 O ARG A 59 9.828 -0.197 -10.046 1.00 0.00 O ATOM 937 CB ARG A 59 10.832 -1.304 -7.264 1.00 0.00 C ATOM 938 CG ARG A 59 10.931 -0.974 -5.788 1.00 0.00 C ATOM 939 CD ARG A 59 12.358 -1.056 -5.267 1.00 0.00 C ATOM 940 NE ARG A 59 12.863 -2.423 -5.257 1.00 0.00 N ATOM 941 CZ ARG A 59 13.058 -3.136 -4.148 1.00 0.00 C ATOM 942 NH1 ARG A 59 12.782 -2.610 -2.956 1.00 0.00 N ATOM 943 NH2 ARG A 59 13.527 -4.372 -4.229 1.00 0.00 N ATOM 0 H ARG A 59 8.853 -2.728 -6.762 1.00 0.00 H new ATOM 0 HA ARG A 59 9.173 0.003 -7.564 1.00 0.00 H new ATOM 0 HB2 ARG A 59 11.076 -2.355 -7.416 1.00 0.00 H new ATOM 0 HB3 ARG A 59 11.571 -0.722 -7.815 1.00 0.00 H new ATOM 0 HG2 ARG A 59 10.542 0.030 -5.617 1.00 0.00 H new ATOM 0 HG3 ARG A 59 10.301 -1.661 -5.222 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.005 -0.436 -5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 59 12.398 -0.648 -4.257 1.00 0.00 H new ATOM 0 HE ARG A 59 13.080 -2.860 -6.152 1.00 0.00 H new ATOM 0 HH11 ARG A 59 12.420 -1.659 -2.890 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.932 -3.159 -2.109 1.00 0.00 H new ATOM 0 HH21 ARG A 59 13.739 -4.778 -5.140 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.676 -4.918 -3.380 1.00 0.00 H new ATOM 957 N ASP A 60 8.968 -2.259 -9.839 1.00 0.00 N ATOM 958 CA ASP A 60 8.732 -2.425 -11.273 1.00 0.00 C ATOM 959 C ASP A 60 7.652 -1.456 -11.736 1.00 0.00 C ATOM 960 O ASP A 60 7.802 -0.774 -12.749 1.00 0.00 O ATOM 961 CB ASP A 60 8.312 -3.858 -11.598 1.00 0.00 C ATOM 962 CG ASP A 60 7.869 -4.022 -13.041 1.00 0.00 C ATOM 963 OD1 ASP A 60 8.728 -4.289 -13.905 1.00 0.00 O ATOM 964 OD2 ASP A 60 6.654 -3.896 -13.315 1.00 0.00 O ATOM 0 H ASP A 60 8.745 -3.080 -9.276 1.00 0.00 H new ATOM 0 HA ASP A 60 9.663 -2.212 -11.798 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.146 -4.531 -11.399 1.00 0.00 H new ATOM 0 HB3 ASP A 60 7.498 -4.154 -10.936 1.00 0.00 H new ATOM 969 N PHE A 61 6.569 -1.384 -10.970 1.00 0.00 N ATOM 970 CA PHE A 61 5.490 -0.454 -11.261 1.00 0.00 C ATOM 971 C PHE A 61 5.980 0.984 -11.111 1.00 0.00 C ATOM 972 O PHE A 61 5.592 1.868 -11.873 1.00 0.00 O ATOM 973 CB PHE A 61 4.292 -0.713 -10.342 1.00 0.00 C ATOM 974 CG PHE A 61 3.145 0.230 -10.572 1.00 0.00 C ATOM 975 CD1 PHE A 61 2.324 0.081 -11.678 1.00 0.00 C ATOM 976 CD2 PHE A 61 2.887 1.261 -9.683 1.00 0.00 C ATOM 977 CE1 PHE A 61 1.273 0.948 -11.898 1.00 0.00 C ATOM 978 CE2 PHE A 61 1.836 2.132 -9.897 1.00 0.00 C ATOM 979 CZ PHE A 61 1.026 1.973 -11.005 1.00 0.00 C ATOM 0 H PHE A 61 6.417 -1.960 -10.142 1.00 0.00 H new ATOM 0 HA PHE A 61 5.168 -0.607 -12.291 1.00 0.00 H new ATOM 0 HB2 PHE A 61 3.946 -1.736 -10.489 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.616 -0.632 -9.304 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.509 -0.722 -12.376 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.515 1.385 -8.813 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.644 0.825 -12.767 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.648 2.935 -9.200 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.201 2.649 -11.173 1.00 0.00 H new ATOM 989 N SER A 62 6.853 1.202 -10.136 1.00 0.00 N ATOM 990 CA SER A 62 7.440 2.517 -9.910 1.00 0.00 C ATOM 991 C SER A 62 8.312 2.928 -11.097 1.00 0.00 C ATOM 992 O SER A 62 8.424 4.109 -11.419 1.00 0.00 O ATOM 993 CB SER A 62 8.263 2.510 -8.619 1.00 0.00 C ATOM 994 OG SER A 62 7.474 2.106 -7.512 1.00 0.00 O ATOM 0 H SER A 62 7.171 0.483 -9.487 1.00 0.00 H new ATOM 0 HA SER A 62 6.635 3.245 -9.809 1.00 0.00 H new ATOM 0 HB2 SER A 62 9.112 1.836 -8.729 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.668 3.506 -8.437 1.00 0.00 H new ATOM 0 HG SER A 62 7.215 1.167 -7.620 1.00 0.00 H new ATOM 1000 N ASP A 63 8.914 1.944 -11.753 1.00 0.00 N ATOM 1001 CA ASP A 63 9.739 2.192 -12.933 1.00 0.00 C ATOM 1002 C ASP A 63 8.862 2.627 -14.102 1.00 0.00 C ATOM 1003 O ASP A 63 9.286 3.384 -14.973 1.00 0.00 O ATOM 1004 CB ASP A 63 10.511 0.924 -13.302 1.00 0.00 C ATOM 1005 CG ASP A 63 11.463 1.121 -14.466 1.00 0.00 C ATOM 1006 OD1 ASP A 63 12.621 1.525 -14.223 1.00 0.00 O ATOM 1007 OD2 ASP A 63 11.075 0.834 -15.621 1.00 0.00 O ATOM 0 H ASP A 63 8.847 0.961 -11.488 1.00 0.00 H new ATOM 0 HA ASP A 63 10.448 2.989 -12.709 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.075 0.584 -12.433 1.00 0.00 H new ATOM 0 HB3 ASP A 63 9.802 0.134 -13.551 1.00 0.00 H new ATOM 1012 N ARG A 64 7.620 2.164 -14.083 1.00 0.00 N ATOM 1013 CA ARG A 64 6.655 2.466 -15.132 1.00 0.00 C ATOM 1014 C ARG A 64 6.059 3.864 -14.936 1.00 0.00 C ATOM 1015 O ARG A 64 5.337 4.375 -15.797 1.00 0.00 O ATOM 1016 CB ARG A 64 5.550 1.406 -15.118 1.00 0.00 C ATOM 1017 CG ARG A 64 4.561 1.511 -16.266 1.00 0.00 C ATOM 1018 CD ARG A 64 3.470 0.463 -16.142 1.00 0.00 C ATOM 1019 NE ARG A 64 2.545 0.491 -17.272 1.00 0.00 N ATOM 1020 CZ ARG A 64 1.363 -0.123 -17.282 1.00 0.00 C ATOM 1021 NH1 ARG A 64 0.920 -0.740 -16.193 1.00 0.00 N ATOM 1022 NH2 ARG A 64 0.612 -0.100 -18.375 1.00 0.00 N ATOM 0 H ARG A 64 7.253 1.569 -13.341 1.00 0.00 H new ATOM 0 HA ARG A 64 7.160 2.452 -16.098 1.00 0.00 H new ATOM 0 HB2 ARG A 64 6.011 0.419 -15.142 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.004 1.481 -14.177 1.00 0.00 H new ATOM 0 HG2 ARG A 64 4.115 2.506 -16.277 1.00 0.00 H new ATOM 0 HG3 ARG A 64 5.084 1.386 -17.214 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.925 -0.525 -16.072 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.916 0.626 -15.217 1.00 0.00 H new ATOM 0 HE ARG A 64 2.821 1.012 -18.104 1.00 0.00 H new ATOM 0 HH11 ARG A 64 1.485 -0.745 -15.344 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.014 -1.209 -16.205 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.940 0.388 -19.209 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.293 -0.570 -18.382 1.00 0.00 H new ATOM 1036 N LEU A 65 6.366 4.476 -13.800 1.00 0.00 N ATOM 1037 CA LEU A 65 5.849 5.797 -13.481 1.00 0.00 C ATOM 1038 C LEU A 65 6.844 6.876 -13.893 1.00 0.00 C ATOM 1039 O LEU A 65 7.715 7.233 -13.069 1.00 0.00 O ATOM 1040 CB LEU A 65 5.546 5.902 -11.986 1.00 0.00 C ATOM 1041 CG LEU A 65 4.560 4.863 -11.451 1.00 0.00 C ATOM 1042 CD1 LEU A 65 4.344 5.051 -9.959 1.00 0.00 C ATOM 1043 CD2 LEU A 65 3.237 4.949 -12.198 1.00 0.00 C ATOM 1044 OXT LEU A 65 6.760 7.357 -15.041 1.00 0.00 O ATOM 0 H LEU A 65 6.972 4.076 -13.084 1.00 0.00 H new ATOM 0 HA LEU A 65 4.924 5.948 -14.038 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.481 5.811 -11.434 1.00 0.00 H new ATOM 0 HB3 LEU A 65 5.150 6.896 -11.780 1.00 0.00 H new ATOM 0 HG LEU A 65 4.983 3.872 -11.614 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.639 4.303 -9.596 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.294 4.938 -9.437 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.943 6.047 -9.772 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.548 4.202 -11.804 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.809 5.943 -12.067 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.405 4.763 -13.259 1.00 0.00 H new