USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 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 0 HIS : no HD1:sc= -2.69 K(o=-10,f=-21!) USER MOD Set 1.2: A 39 HIS : no HE2:sc= -3.67 X(o=-10,f=-11!) USER MOD Set 1.3: A 52 GLN : amide:sc= -3.62! K(o=-10!,f=-15) USER MOD Set 1.4: A 56 ASN : amide:sc= -0.278 K(o=-10,f=-15!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -169:sc= 1.52 (180deg=0.511) USER MOD Set 2.2: A 29 GLN : amide:sc= -7.15! C(o=-5.6!,f=-9!) USER MOD Single : A 1 MET CE :methyl -172:sc= -0.411 (180deg=-0.676) USER MOD Single : A 5 SER OG : rot -108:sc= -0.044 USER MOD Single : A 9 ASN : amide:sc= -0.696 X(o=-0.7,f=-0.43) USER MOD Single : A -1 ARG N :NH3+ -115:sc= 0.105 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -1.71 X(o=-1.7,f=-1.5) USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0266) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc= 1.15 (180deg=1.07) USER MOD Single : A 38 LYS NZ :NH3+ 163:sc= 1.27 (180deg=0.996) USER MOD Single : A 43 HIS : no HE2:sc= -3.87! C(o=-3.9!,f=-3.9!) USER MOD Single : A 45 LYS NZ :NH3+ 161:sc= -0.111 (180deg=-0.617) USER MOD Single : A 48 TYR OH : rot 170:sc= -2.72! USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.373 USER MOD Single : A 55 ASN : amide:sc= -4.04! C(o=-4!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 7.224 8.322 -5.030 1.00 0.82 N ATOM 108 CA ARG A -1 5.887 7.825 -4.740 1.00 0.69 C ATOM 109 C ARG A -1 5.966 6.626 -3.807 1.00 0.61 C ATOM 110 O ARG A -1 7.035 6.040 -3.622 1.00 0.73 O ATOM 111 CB ARG A -1 5.168 7.408 -6.026 1.00 0.76 C ATOM 112 CG ARG A -1 5.647 6.070 -6.580 1.00 0.86 C ATOM 113 CD ARG A -1 4.843 5.636 -7.791 1.00 1.44 C ATOM 114 NE ARG A -1 5.001 6.554 -8.918 1.00 1.94 N ATOM 115 CZ ARG A -1 3.984 7.031 -9.629 1.00 2.72 C ATOM 116 NH1 ARG A -1 2.742 6.685 -9.323 1.00 3.04 N ATOM 117 NH2 ARG A -1 4.213 7.848 -10.650 1.00 3.51 N ATOM 0 H1 ARG A -1 7.331 9.279 -4.638 1.00 0.82 H new ATOM 0 H2 ARG A -1 7.930 7.691 -4.600 1.00 0.82 H new ATOM 0 H3 ARG A -1 7.368 8.352 -6.060 1.00 0.82 H new ATOM 0 HA ARG A -1 5.327 8.629 -4.264 1.00 0.69 H new ATOM 0 HB2 ARG A -1 4.097 7.350 -5.832 1.00 0.76 H new ATOM 0 HB3 ARG A -1 5.314 8.179 -6.782 1.00 0.76 H new ATOM 0 HG2 ARG A -1 6.700 6.146 -6.852 1.00 0.86 H new ATOM 0 HG3 ARG A -1 5.573 5.309 -5.804 1.00 0.86 H new ATOM 0 HD2 ARG A -1 5.155 4.636 -8.093 1.00 1.44 H new ATOM 0 HD3 ARG A -1 3.789 5.573 -7.521 1.00 1.44 H new ATOM 0 HE ARG A -1 5.945 6.845 -9.173 1.00 1.94 H new ATOM 0 HH11 ARG A -1 2.566 6.053 -8.542 1.00 3.04 H new ATOM 0 HH12 ARG A -1 1.962 7.051 -9.868 1.00 3.04 H new ATOM 0 HH21 ARG A -1 5.169 8.110 -10.889 1.00 3.51 H new ATOM 0 HH22 ARG A -1 3.433 8.214 -11.195 1.00 3.51 H new ATOM 131 N HIS A 0 4.837 6.251 -3.232 1.00 0.50 N ATOM 132 CA HIS A 0 4.791 5.071 -2.396 1.00 0.53 C ATOM 133 C HIS A 0 3.741 4.098 -2.922 1.00 0.44 C ATOM 134 O HIS A 0 2.572 4.443 -3.061 1.00 0.41 O ATOM 135 CB HIS A 0 4.553 5.424 -0.908 1.00 0.61 C ATOM 136 CG HIS A 0 3.252 6.118 -0.589 1.00 0.57 C ATOM 137 ND1 HIS A 0 3.190 7.358 0.011 1.00 0.79 N ATOM 138 CD2 HIS A 0 1.968 5.725 -0.743 1.00 0.51 C ATOM 139 CE1 HIS A 0 1.928 7.691 0.203 1.00 0.85 C ATOM 140 NE2 HIS A 0 1.163 6.716 -0.245 1.00 0.66 N ATOM 0 H HIS A 0 3.949 6.743 -3.329 1.00 0.50 H new ATOM 0 HA HIS A 0 5.765 4.584 -2.443 1.00 0.53 H new ATOM 0 HB2 HIS A 0 4.603 4.504 -0.325 1.00 0.61 H new ATOM 0 HB3 HIS A 0 5.372 6.059 -0.571 1.00 0.61 H new ATOM 0 HD2 HIS A 0 1.636 4.795 -1.181 1.00 0.51 H new ATOM 0 HE1 HIS A 0 1.580 8.609 0.652 1.00 0.85 H new ATOM 0 HE2 HIS A 0 0.143 6.701 -0.225 1.00 0.66 H new ATOM 149 N MET A 1 4.176 2.908 -3.270 1.00 0.50 N ATOM 150 CA MET A 1 3.257 1.862 -3.674 1.00 0.47 C ATOM 151 C MET A 1 3.353 0.704 -2.699 1.00 0.43 C ATOM 152 O MET A 1 4.359 -0.005 -2.661 1.00 0.51 O ATOM 153 CB MET A 1 3.546 1.388 -5.104 1.00 0.56 C ATOM 154 CG MET A 1 2.607 0.292 -5.586 1.00 0.56 C ATOM 155 SD MET A 1 3.007 -0.292 -7.248 1.00 0.67 S ATOM 156 CE MET A 1 2.843 1.220 -8.195 1.00 1.75 C ATOM 0 H MET A 1 5.160 2.638 -3.282 1.00 0.50 H new ATOM 0 HA MET A 1 2.244 2.264 -3.662 1.00 0.47 H new ATOM 0 HB2 MET A 1 3.475 2.239 -5.781 1.00 0.56 H new ATOM 0 HB3 MET A 1 4.572 1.024 -5.156 1.00 0.56 H new ATOM 0 HG2 MET A 1 2.648 -0.547 -4.891 1.00 0.56 H new ATOM 0 HG3 MET A 1 1.583 0.666 -5.574 1.00 0.56 H new ATOM 0 HE1 MET A 1 2.919 0.993 -9.258 1.00 1.75 H new ATOM 0 HE2 MET A 1 1.874 1.675 -7.990 1.00 1.75 H new ATOM 0 HE3 MET A 1 3.636 1.913 -7.914 1.00 1.75 H new ATOM 166 N LEU A 2 2.323 0.524 -1.894 1.00 0.34 N ATOM 167 CA LEU A 2 2.311 -0.562 -0.935 1.00 0.32 C ATOM 168 C LEU A 2 1.435 -1.679 -1.477 1.00 0.30 C ATOM 169 O LEU A 2 0.440 -1.425 -2.146 1.00 0.33 O ATOM 170 CB LEU A 2 1.833 -0.070 0.440 1.00 0.33 C ATOM 171 CG LEU A 2 2.191 -0.960 1.650 1.00 0.38 C ATOM 172 CD1 LEU A 2 1.253 -2.151 1.771 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.631 -1.439 1.563 1.00 0.50 C ATOM 0 H LEU A 2 1.489 1.112 -1.885 1.00 0.34 H new ATOM 0 HA LEU A 2 3.321 -0.946 -0.793 1.00 0.32 H new ATOM 0 HB2 LEU A 2 2.249 0.923 0.611 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.749 0.040 0.406 1.00 0.33 H new ATOM 0 HG LEU A 2 2.075 -0.347 2.544 1.00 0.38 H new ATOM 0 HD11 LEU A 2 1.538 -2.752 2.634 1.00 0.36 H new ATOM 0 HD12 LEU A 2 0.230 -1.797 1.897 1.00 0.36 H new ATOM 0 HD13 LEU A 2 1.318 -2.758 0.868 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.859 -2.064 2.426 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.767 -2.018 0.650 1.00 0.50 H new ATOM 0 HD23 LEU A 2 4.300 -0.579 1.551 1.00 0.50 H new ATOM 185 N VAL A 3 1.821 -2.911 -1.230 1.00 0.42 N ATOM 186 CA VAL A 3 1.131 -4.042 -1.792 1.00 0.40 C ATOM 187 C VAL A 3 0.267 -4.772 -0.761 1.00 0.40 C ATOM 188 O VAL A 3 0.753 -5.217 0.281 1.00 0.52 O ATOM 189 CB VAL A 3 2.143 -5.011 -2.417 1.00 0.54 C ATOM 190 CG1 VAL A 3 2.552 -4.535 -3.802 1.00 1.03 C ATOM 191 CG2 VAL A 3 3.374 -5.159 -1.530 1.00 1.53 C ATOM 0 H VAL A 3 2.616 -3.152 -0.638 1.00 0.42 H new ATOM 0 HA VAL A 3 0.458 -3.664 -2.561 1.00 0.40 H new ATOM 0 HB VAL A 3 1.664 -5.986 -2.507 1.00 0.54 H new ATOM 0 HG11 VAL A 3 3.270 -5.235 -4.230 1.00 1.03 H new ATOM 0 HG12 VAL A 3 1.672 -4.481 -4.443 1.00 1.03 H new ATOM 0 HG13 VAL A 3 3.008 -3.548 -3.728 1.00 1.03 H new ATOM 0 HG21 VAL A 3 4.076 -5.851 -1.995 1.00 1.53 H new ATOM 0 HG22 VAL A 3 3.851 -4.187 -1.405 1.00 1.53 H new ATOM 0 HG23 VAL A 3 3.076 -5.545 -0.555 1.00 1.53 H new ATOM 201 N LEU A 4 -1.015 -4.907 -1.075 1.00 0.34 N ATOM 202 CA LEU A 4 -1.953 -5.646 -0.241 1.00 0.41 C ATOM 203 C LEU A 4 -2.343 -6.922 -0.970 1.00 0.36 C ATOM 204 O LEU A 4 -2.647 -6.890 -2.158 1.00 0.32 O ATOM 205 CB LEU A 4 -3.224 -4.829 0.026 1.00 0.49 C ATOM 206 CG LEU A 4 -3.579 -4.575 1.503 1.00 0.96 C ATOM 207 CD1 LEU A 4 -5.019 -4.105 1.618 1.00 1.85 C ATOM 208 CD2 LEU A 4 -3.365 -5.822 2.349 1.00 1.66 C ATOM 0 H LEU A 4 -1.433 -4.507 -1.915 1.00 0.34 H new ATOM 0 HA LEU A 4 -1.474 -5.864 0.713 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -3.120 -3.864 -0.471 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -4.064 -5.341 -0.444 1.00 0.49 H new ATOM 0 HG LEU A 4 -2.915 -3.798 1.880 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -5.261 -3.928 2.666 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -5.146 -3.180 1.055 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -5.684 -4.869 1.216 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -3.625 -5.607 3.386 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -3.997 -6.628 1.976 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -2.319 -6.125 2.292 1.00 1.66 H new ATOM 220 N SER A 5 -2.365 -8.035 -0.269 1.00 0.42 N ATOM 221 CA SER A 5 -2.622 -9.303 -0.920 1.00 0.43 C ATOM 222 C SER A 5 -4.119 -9.583 -0.981 1.00 0.43 C ATOM 223 O SER A 5 -4.737 -9.978 0.005 1.00 0.55 O ATOM 224 CB SER A 5 -1.887 -10.418 -0.182 1.00 0.55 C ATOM 225 OG SER A 5 -0.507 -10.111 -0.063 1.00 1.19 O ATOM 0 H SER A 5 -2.211 -8.090 0.738 1.00 0.42 H new ATOM 0 HA SER A 5 -2.252 -9.258 -1.944 1.00 0.43 H new ATOM 0 HB2 SER A 5 -2.322 -10.555 0.808 1.00 0.55 H new ATOM 0 HB3 SER A 5 -2.011 -11.359 -0.717 1.00 0.55 H new ATOM 0 HG SER A 5 0.010 -10.692 -0.659 1.00 1.19 H new ATOM 231 N ARG A 6 -4.689 -9.398 -2.169 1.00 0.37 N ATOM 232 CA ARG A 6 -6.122 -9.536 -2.374 1.00 0.42 C ATOM 233 C ARG A 6 -6.353 -10.235 -3.707 1.00 0.38 C ATOM 234 O ARG A 6 -6.036 -9.695 -4.767 1.00 0.37 O ATOM 235 CB ARG A 6 -6.779 -8.146 -2.370 1.00 0.50 C ATOM 236 CG ARG A 6 -8.299 -8.151 -2.459 1.00 0.96 C ATOM 237 CD ARG A 6 -8.952 -8.577 -1.150 1.00 1.31 C ATOM 238 NE ARG A 6 -10.406 -8.429 -1.198 1.00 1.92 N ATOM 239 CZ ARG A 6 -11.239 -8.836 -0.243 1.00 2.57 C ATOM 240 NH1 ARG A 6 -10.778 -9.399 0.865 1.00 2.77 N ATOM 241 NH2 ARG A 6 -12.543 -8.663 -0.399 1.00 3.50 N ATOM 0 H ARG A 6 -4.170 -9.149 -3.011 1.00 0.37 H new ATOM 0 HA ARG A 6 -6.567 -10.127 -1.573 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -6.485 -7.625 -1.459 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -6.383 -7.571 -3.207 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -8.648 -7.155 -2.730 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -8.612 -8.826 -3.256 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -8.699 -9.616 -0.938 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -8.552 -7.978 -0.332 1.00 1.31 H new ATOM 0 HE ARG A 6 -10.810 -7.982 -2.021 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -9.774 -9.525 0.994 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -11.427 -9.706 1.589 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -12.901 -8.221 -1.246 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -13.189 -8.972 0.328 1.00 3.50 H new ATOM 255 N LYS A 7 -6.942 -11.414 -3.651 1.00 0.40 N ATOM 256 CA LYS A 7 -7.016 -12.283 -4.814 1.00 0.42 C ATOM 257 C LYS A 7 -8.347 -12.119 -5.518 1.00 0.45 C ATOM 258 O LYS A 7 -8.807 -13.004 -6.238 1.00 0.61 O ATOM 259 CB LYS A 7 -6.798 -13.744 -4.406 1.00 0.47 C ATOM 260 CG LYS A 7 -5.350 -14.092 -4.065 1.00 0.64 C ATOM 261 CD LYS A 7 -5.106 -14.196 -2.565 1.00 0.77 C ATOM 262 CE LYS A 7 -4.981 -12.835 -1.909 1.00 0.66 C ATOM 263 NZ LYS A 7 -4.966 -12.936 -0.422 1.00 0.85 N ATOM 0 H LYS A 7 -7.378 -11.795 -2.811 1.00 0.40 H new ATOM 0 HA LYS A 7 -6.225 -11.998 -5.508 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -7.426 -13.965 -3.543 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -7.133 -14.390 -5.218 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -5.087 -15.038 -4.538 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -4.690 -13.332 -4.484 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -5.926 -14.746 -2.103 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -4.196 -14.769 -2.386 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -4.066 -12.350 -2.250 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -5.812 -12.203 -2.222 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -5.067 -11.987 -0.009 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -5.754 -13.537 -0.107 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -4.066 -13.354 -0.112 1.00 0.85 H new ATOM 277 N ILE A 8 -8.939 -10.956 -5.333 1.00 0.47 N ATOM 278 CA ILE A 8 -10.221 -10.645 -5.923 1.00 0.53 C ATOM 279 C ILE A 8 -9.999 -9.747 -7.126 1.00 0.54 C ATOM 280 O ILE A 8 -10.909 -9.535 -7.927 1.00 0.66 O ATOM 281 CB ILE A 8 -11.144 -9.926 -4.910 1.00 0.62 C ATOM 282 CG1 ILE A 8 -11.054 -10.596 -3.535 1.00 0.66 C ATOM 283 CG2 ILE A 8 -12.585 -9.923 -5.404 1.00 0.72 C ATOM 284 CD1 ILE A 8 -11.572 -12.017 -3.506 1.00 1.17 C ATOM 0 H ILE A 8 -8.544 -10.203 -4.770 1.00 0.47 H new ATOM 0 HA ILE A 8 -10.704 -11.575 -6.222 1.00 0.53 H new ATOM 0 HB ILE A 8 -10.810 -8.893 -4.816 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -10.014 -10.593 -3.208 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -11.616 -10.001 -2.815 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -13.218 -9.413 -4.678 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.640 -9.404 -6.361 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.929 -10.950 -5.527 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -11.473 -12.420 -2.498 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -12.622 -12.028 -3.800 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -10.995 -12.629 -4.199 1.00 1.17 H new ATOM 296 N ASN A 9 -8.753 -9.250 -7.249 1.00 0.50 N ATOM 297 CA ASN A 9 -8.368 -8.276 -8.282 1.00 0.51 C ATOM 298 C ASN A 9 -9.474 -7.263 -8.522 1.00 0.56 C ATOM 299 O ASN A 9 -9.840 -6.955 -9.658 1.00 0.74 O ATOM 300 CB ASN A 9 -7.927 -8.950 -9.595 1.00 0.60 C ATOM 301 CG ASN A 9 -8.670 -10.235 -9.923 1.00 1.27 C ATOM 302 OD1 ASN A 9 -8.177 -11.334 -9.666 1.00 2.27 O ATOM 303 ND2 ASN A 9 -9.869 -10.106 -10.456 1.00 1.56 N ATOM 0 H ASN A 9 -7.985 -9.515 -6.632 1.00 0.50 H new ATOM 0 HA ASN A 9 -7.498 -7.741 -7.901 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -8.066 -8.245 -10.415 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -6.860 -9.166 -9.537 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -10.424 -10.935 -10.670 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -10.242 -9.177 -10.654 1.00 1.56 H new ATOM 310 N GLU A 10 -9.980 -6.755 -7.416 1.00 0.74 N ATOM 311 CA GLU A 10 -11.023 -5.756 -7.408 1.00 0.81 C ATOM 312 C GLU A 10 -10.394 -4.389 -7.213 1.00 0.77 C ATOM 313 O GLU A 10 -9.169 -4.259 -7.234 1.00 1.04 O ATOM 314 CB GLU A 10 -11.986 -6.055 -6.259 1.00 0.87 C ATOM 315 CG GLU A 10 -11.279 -6.185 -4.916 1.00 0.82 C ATOM 316 CD GLU A 10 -12.228 -6.433 -3.767 1.00 0.95 C ATOM 317 OE1 GLU A 10 -13.169 -5.637 -3.592 1.00 1.12 O ATOM 318 OE2 GLU A 10 -12.053 -7.436 -3.046 1.00 1.11 O ATOM 0 H GLU A 10 -9.671 -7.031 -6.484 1.00 0.74 H new ATOM 0 HA GLU A 10 -11.569 -5.771 -8.351 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.729 -5.260 -6.198 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -12.524 -6.979 -6.472 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -10.560 -7.003 -4.968 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.712 -5.275 -4.721 1.00 0.82 H new ATOM 325 N ALA A 11 -11.218 -3.385 -6.993 1.00 0.53 N ATOM 326 CA ALA A 11 -10.718 -2.067 -6.671 1.00 0.46 C ATOM 327 C ALA A 11 -11.013 -1.765 -5.216 1.00 0.38 C ATOM 328 O ALA A 11 -12.073 -2.132 -4.706 1.00 0.41 O ATOM 329 CB ALA A 11 -11.343 -1.012 -7.570 1.00 0.56 C ATOM 0 H ALA A 11 -12.235 -3.458 -7.031 1.00 0.53 H new ATOM 0 HA ALA A 11 -9.641 -2.046 -6.837 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -10.950 -0.030 -7.307 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -11.103 -1.232 -8.610 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -12.425 -1.017 -7.439 1.00 0.56 H new ATOM 335 N ILE A 12 -10.089 -1.103 -4.540 1.00 0.34 N ATOM 336 CA ILE A 12 -10.259 -0.845 -3.125 1.00 0.32 C ATOM 337 C ILE A 12 -10.624 0.610 -2.896 1.00 0.28 C ATOM 338 O ILE A 12 -9.811 1.513 -3.093 1.00 0.33 O ATOM 339 CB ILE A 12 -8.986 -1.189 -2.319 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.562 -2.635 -2.578 1.00 0.42 C ATOM 341 CG2 ILE A 12 -9.211 -0.963 -0.831 1.00 0.46 C ATOM 342 CD1 ILE A 12 -9.621 -3.660 -2.221 1.00 0.98 C ATOM 0 H ILE A 12 -9.226 -0.740 -4.944 1.00 0.34 H new ATOM 0 HA ILE A 12 -11.066 -1.488 -2.774 1.00 0.32 H new ATOM 0 HB ILE A 12 -8.186 -0.527 -2.650 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -8.305 -2.745 -3.632 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -7.659 -2.846 -2.006 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -8.302 -1.212 -0.284 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -9.465 0.082 -0.656 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -10.027 -1.598 -0.486 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -9.245 -4.661 -2.433 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -9.862 -3.580 -1.161 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -10.518 -3.477 -2.812 1.00 0.98 H new ATOM 354 N GLN A 13 -11.866 0.816 -2.501 1.00 0.25 N ATOM 355 CA GLN A 13 -12.387 2.137 -2.206 1.00 0.26 C ATOM 356 C GLN A 13 -12.588 2.281 -0.708 1.00 0.25 C ATOM 357 O GLN A 13 -13.521 1.713 -0.137 1.00 0.30 O ATOM 358 CB GLN A 13 -13.712 2.354 -2.945 1.00 0.33 C ATOM 359 CG GLN A 13 -14.453 3.624 -2.543 1.00 0.40 C ATOM 360 CD GLN A 13 -13.760 4.890 -3.007 1.00 0.81 C ATOM 361 OE1 GLN A 13 -14.042 5.402 -4.087 1.00 1.62 O ATOM 362 NE2 GLN A 13 -12.849 5.406 -2.195 1.00 0.91 N ATOM 0 H GLN A 13 -12.546 0.066 -2.375 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.675 2.890 -2.542 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -13.516 2.385 -4.017 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -14.360 1.496 -2.764 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -15.461 3.596 -2.957 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.555 3.650 -1.458 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -12.642 4.951 -1.306 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -12.354 6.258 -2.459 1.00 0.91 H new ATOM 371 N ILE A 14 -11.696 3.014 -0.069 1.00 0.25 N ATOM 372 CA ILE A 14 -11.822 3.284 1.351 1.00 0.26 C ATOM 373 C ILE A 14 -12.080 4.763 1.595 1.00 0.29 C ATOM 374 O ILE A 14 -11.263 5.631 1.240 1.00 0.30 O ATOM 375 CB ILE A 14 -10.601 2.806 2.178 1.00 0.26 C ATOM 376 CG1 ILE A 14 -9.266 3.231 1.541 1.00 0.28 C ATOM 377 CG2 ILE A 14 -10.658 1.296 2.362 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.777 2.313 0.440 1.00 0.31 C ATOM 0 H ILE A 14 -10.877 3.433 -0.510 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.678 2.704 1.697 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.651 3.287 3.155 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -9.375 4.237 1.137 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.505 3.281 2.320 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -9.797 0.968 2.944 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -11.575 1.028 2.887 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.643 0.810 1.387 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.831 2.687 0.048 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.632 1.310 0.840 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.515 2.281 -0.362 1.00 0.31 H new ATOM 390 N GLY A 15 -13.255 5.039 2.148 1.00 0.33 N ATOM 391 CA GLY A 15 -13.646 6.390 2.467 1.00 0.39 C ATOM 392 C GLY A 15 -14.117 7.130 1.240 1.00 0.59 C ATOM 393 O GLY A 15 -15.318 7.282 1.022 1.00 1.36 O ATOM 0 H GLY A 15 -13.953 4.333 2.383 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -14.441 6.374 3.212 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.803 6.919 2.912 1.00 0.39 H new ATOM 397 N ALA A 16 -13.150 7.536 0.426 1.00 0.46 N ATOM 398 CA ALA A 16 -13.388 8.290 -0.800 1.00 0.51 C ATOM 399 C ALA A 16 -12.061 8.813 -1.326 1.00 0.49 C ATOM 400 O ALA A 16 -11.871 8.983 -2.527 1.00 0.71 O ATOM 401 CB ALA A 16 -14.342 9.457 -0.576 1.00 0.71 C ATOM 0 H ALA A 16 -12.163 7.348 0.601 1.00 0.46 H new ATOM 0 HA ALA A 16 -13.851 7.620 -1.525 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -14.491 9.991 -1.515 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -15.300 9.080 -0.217 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -13.919 10.136 0.164 1.00 0.71 H new ATOM 407 N ASP A 17 -11.141 9.045 -0.402 1.00 0.45 N ATOM 408 CA ASP A 17 -9.838 9.602 -0.731 1.00 0.47 C ATOM 409 C ASP A 17 -8.956 8.570 -1.407 1.00 0.40 C ATOM 410 O ASP A 17 -8.099 8.920 -2.217 1.00 0.45 O ATOM 411 CB ASP A 17 -9.151 10.135 0.531 1.00 0.53 C ATOM 412 CG ASP A 17 -9.927 11.270 1.170 1.00 1.10 C ATOM 413 OD1 ASP A 17 -10.869 10.991 1.941 1.00 1.80 O ATOM 414 OD2 ASP A 17 -9.606 12.442 0.890 1.00 1.04 O ATOM 0 H ASP A 17 -11.275 8.854 0.591 1.00 0.45 H new ATOM 0 HA ASP A 17 -9.993 10.427 -1.427 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -9.038 9.324 1.251 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -8.148 10.480 0.279 1.00 0.53 H new ATOM 419 N ILE A 18 -9.155 7.295 -1.082 1.00 0.35 N ATOM 420 CA ILE A 18 -8.336 6.251 -1.678 1.00 0.35 C ATOM 421 C ILE A 18 -9.187 5.208 -2.399 1.00 0.31 C ATOM 422 O ILE A 18 -9.930 4.450 -1.773 1.00 0.30 O ATOM 423 CB ILE A 18 -7.442 5.547 -0.630 1.00 0.41 C ATOM 424 CG1 ILE A 18 -6.566 6.568 0.107 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.572 4.491 -1.303 1.00 0.41 C ATOM 426 CD1 ILE A 18 -5.551 7.261 -0.779 1.00 0.61 C ATOM 0 H ILE A 18 -9.861 6.967 -0.423 1.00 0.35 H new ATOM 0 HA ILE A 18 -7.694 6.748 -2.405 1.00 0.35 H new ATOM 0 HB ILE A 18 -8.087 5.057 0.100 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -7.209 7.321 0.564 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -6.041 6.063 0.918 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -5.948 4.003 -0.555 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.208 3.749 -1.785 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -5.937 4.966 -2.051 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -4.971 7.967 -0.185 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.882 6.519 -1.216 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -6.068 7.796 -1.575 1.00 0.61 H new ATOM 438 N GLU A 19 -9.104 5.224 -3.721 1.00 0.34 N ATOM 439 CA GLU A 19 -9.620 4.141 -4.556 1.00 0.35 C ATOM 440 C GLU A 19 -8.607 3.821 -5.653 1.00 0.36 C ATOM 441 O GLU A 19 -8.288 4.684 -6.474 1.00 0.44 O ATOM 442 CB GLU A 19 -10.961 4.515 -5.196 1.00 0.47 C ATOM 443 CG GLU A 19 -11.508 3.423 -6.106 1.00 1.35 C ATOM 444 CD GLU A 19 -12.800 3.813 -6.793 1.00 1.71 C ATOM 445 OE1 GLU A 19 -12.765 4.658 -7.715 1.00 2.07 O ATOM 446 OE2 GLU A 19 -13.858 3.269 -6.424 1.00 2.27 O ATOM 0 H GLU A 19 -8.678 5.986 -4.248 1.00 0.34 H new ATOM 0 HA GLU A 19 -9.779 3.269 -3.921 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -11.687 4.724 -4.410 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -10.840 5.433 -5.771 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -10.761 3.180 -6.862 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -11.674 2.519 -5.520 1.00 1.35 H new ATOM 453 N VAL A 20 -8.100 2.594 -5.667 1.00 0.36 N ATOM 454 CA VAL A 20 -7.082 2.209 -6.638 1.00 0.43 C ATOM 455 C VAL A 20 -6.840 0.697 -6.620 1.00 0.39 C ATOM 456 O VAL A 20 -6.952 0.049 -5.576 1.00 0.36 O ATOM 457 CB VAL A 20 -5.751 2.961 -6.373 1.00 0.52 C ATOM 458 CG1 VAL A 20 -5.167 2.586 -5.019 1.00 0.52 C ATOM 459 CG2 VAL A 20 -4.747 2.707 -7.488 1.00 0.67 C ATOM 0 H VAL A 20 -8.374 1.853 -5.022 1.00 0.36 H new ATOM 0 HA VAL A 20 -7.452 2.487 -7.625 1.00 0.43 H new ATOM 0 HB VAL A 20 -5.972 4.028 -6.357 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -4.235 3.129 -4.862 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -5.875 2.846 -4.233 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -4.972 1.514 -4.991 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -3.824 3.246 -7.276 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -4.537 1.639 -7.552 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -5.160 3.053 -8.435 1.00 0.67 H new ATOM 469 N LYS A 21 -6.580 0.139 -7.794 1.00 0.44 N ATOM 470 CA LYS A 21 -6.142 -1.240 -7.916 1.00 0.44 C ATOM 471 C LYS A 21 -4.930 -1.348 -8.839 1.00 0.46 C ATOM 472 O LYS A 21 -5.031 -1.235 -10.057 1.00 0.57 O ATOM 473 CB LYS A 21 -7.286 -2.165 -8.368 1.00 0.55 C ATOM 474 CG LYS A 21 -8.276 -1.570 -9.380 1.00 1.51 C ATOM 475 CD LYS A 21 -7.706 -1.503 -10.788 1.00 2.23 C ATOM 476 CE LYS A 21 -8.752 -1.084 -11.811 1.00 3.01 C ATOM 477 NZ LYS A 21 -9.731 -2.168 -12.089 1.00 3.67 N ATOM 0 H LYS A 21 -6.667 0.629 -8.684 1.00 0.44 H new ATOM 0 HA LYS A 21 -5.836 -1.578 -6.926 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -6.849 -3.064 -8.803 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -7.844 -2.477 -7.485 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -9.185 -2.171 -9.389 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -8.559 -0.568 -9.059 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -6.876 -0.797 -10.809 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -7.302 -2.478 -11.062 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -9.281 -0.203 -11.447 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -8.256 -0.798 -12.739 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -10.362 -1.876 -12.863 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -9.223 -3.033 -12.364 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -10.294 -2.354 -11.235 1.00 3.67 H new ATOM 491 N VAL A 22 -3.765 -1.505 -8.248 1.00 0.40 N ATOM 492 CA VAL A 22 -2.575 -1.810 -9.026 1.00 0.42 C ATOM 493 C VAL A 22 -2.222 -3.274 -8.821 1.00 0.38 C ATOM 494 O VAL A 22 -1.743 -3.656 -7.762 1.00 0.39 O ATOM 495 CB VAL A 22 -1.380 -0.919 -8.619 1.00 0.54 C ATOM 496 CG1 VAL A 22 -0.153 -1.235 -9.463 1.00 1.32 C ATOM 497 CG2 VAL A 22 -1.744 0.553 -8.742 1.00 0.82 C ATOM 0 H VAL A 22 -3.613 -1.428 -7.242 1.00 0.40 H new ATOM 0 HA VAL A 22 -2.786 -1.611 -10.077 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.140 -1.132 -7.577 1.00 0.54 H new ATOM 0 HG11 VAL A 22 0.674 -0.594 -9.157 1.00 1.32 H new ATOM 0 HG12 VAL A 22 0.126 -2.279 -9.323 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -0.379 -1.058 -10.514 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -0.890 1.165 -8.451 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -2.015 0.776 -9.774 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -2.588 0.775 -8.089 1.00 0.82 H new ATOM 507 N ILE A 23 -2.455 -4.096 -9.824 1.00 0.39 N ATOM 508 CA ILE A 23 -2.292 -5.528 -9.657 1.00 0.38 C ATOM 509 C ILE A 23 -0.881 -5.966 -10.016 1.00 0.41 C ATOM 510 O ILE A 23 -0.374 -5.676 -11.105 1.00 0.50 O ATOM 511 CB ILE A 23 -3.324 -6.314 -10.488 1.00 0.45 C ATOM 512 CG1 ILE A 23 -4.745 -5.982 -10.017 1.00 0.51 C ATOM 513 CG2 ILE A 23 -3.072 -7.812 -10.384 1.00 0.48 C ATOM 514 CD1 ILE A 23 -5.816 -6.376 -11.009 1.00 1.39 C ATOM 0 H ILE A 23 -2.755 -3.803 -10.754 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.464 -5.751 -8.604 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.220 -6.020 -11.533 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -4.933 -6.489 -9.070 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -4.815 -4.911 -9.825 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -3.812 -8.348 -10.978 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -2.073 -8.040 -10.757 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.150 -8.123 -9.342 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -6.796 -6.112 -10.611 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -5.653 -5.849 -11.949 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -5.773 -7.451 -11.183 1.00 1.39 H new ATOM 526 N ALA A 24 -0.261 -6.655 -9.081 1.00 0.38 N ATOM 527 CA ALA A 24 1.079 -7.174 -9.250 1.00 0.45 C ATOM 528 C ALA A 24 1.128 -8.616 -8.774 1.00 0.41 C ATOM 529 O ALA A 24 0.206 -9.083 -8.100 1.00 0.39 O ATOM 530 CB ALA A 24 2.083 -6.320 -8.486 1.00 0.55 C ATOM 0 H ALA A 24 -0.677 -6.872 -8.175 1.00 0.38 H new ATOM 0 HA ALA A 24 1.345 -7.140 -10.306 1.00 0.45 H new ATOM 0 HB1 ALA A 24 3.085 -6.725 -8.625 1.00 0.55 H new ATOM 0 HB2 ALA A 24 2.050 -5.297 -8.861 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.833 -6.326 -7.425 1.00 0.55 H new ATOM 536 N VAL A 25 2.186 -9.328 -9.118 1.00 0.56 N ATOM 537 CA VAL A 25 2.288 -10.717 -8.742 1.00 0.60 C ATOM 538 C VAL A 25 3.004 -10.880 -7.410 1.00 0.56 C ATOM 539 O VAL A 25 4.089 -10.337 -7.188 1.00 0.78 O ATOM 540 CB VAL A 25 2.991 -11.569 -9.822 1.00 0.91 C ATOM 541 CG1 VAL A 25 2.109 -11.710 -11.053 1.00 1.48 C ATOM 542 CG2 VAL A 25 4.346 -10.986 -10.203 1.00 1.67 C ATOM 0 H VAL A 25 2.977 -8.968 -9.652 1.00 0.56 H new ATOM 0 HA VAL A 25 1.265 -11.081 -8.642 1.00 0.60 H new ATOM 0 HB VAL A 25 3.162 -12.559 -9.398 1.00 0.91 H new ATOM 0 HG11 VAL A 25 2.623 -12.313 -11.801 1.00 1.48 H new ATOM 0 HG12 VAL A 25 1.173 -12.195 -10.776 1.00 1.48 H new ATOM 0 HG13 VAL A 25 1.899 -10.723 -11.465 1.00 1.48 H new ATOM 0 HG21 VAL A 25 4.810 -11.612 -10.965 1.00 1.67 H new ATOM 0 HG22 VAL A 25 4.211 -9.978 -10.595 1.00 1.67 H new ATOM 0 HG23 VAL A 25 4.987 -10.950 -9.322 1.00 1.67 H new ATOM 552 N GLU A 26 2.367 -11.622 -6.524 1.00 0.43 N ATOM 553 CA GLU A 26 2.959 -12.016 -5.253 1.00 0.48 C ATOM 554 C GLU A 26 3.735 -13.310 -5.481 1.00 0.53 C ATOM 555 O GLU A 26 3.982 -14.098 -4.568 1.00 0.68 O ATOM 556 CB GLU A 26 1.832 -12.226 -4.235 1.00 0.51 C ATOM 557 CG GLU A 26 2.268 -12.567 -2.815 1.00 0.74 C ATOM 558 CD GLU A 26 2.788 -11.389 -2.027 1.00 1.01 C ATOM 559 OE1 GLU A 26 3.909 -10.921 -2.302 1.00 1.50 O ATOM 560 OE2 GLU A 26 2.061 -10.927 -1.123 1.00 1.85 O ATOM 0 H GLU A 26 1.419 -11.972 -6.664 1.00 0.43 H new ATOM 0 HA GLU A 26 3.636 -11.252 -4.870 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.227 -11.320 -4.200 1.00 0.51 H new ATOM 0 HB3 GLU A 26 1.187 -13.026 -4.597 1.00 0.51 H new ATOM 0 HG2 GLU A 26 1.422 -13.001 -2.282 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.044 -13.331 -2.859 1.00 0.74 H new ATOM 567 N GLY A 27 4.117 -13.508 -6.728 1.00 0.54 N ATOM 568 CA GLY A 27 4.711 -14.756 -7.146 1.00 0.60 C ATOM 569 C GLY A 27 3.664 -15.838 -7.308 1.00 0.69 C ATOM 570 O GLY A 27 3.359 -16.259 -8.420 1.00 0.80 O ATOM 0 H GLY A 27 4.024 -12.814 -7.470 1.00 0.54 H new ATOM 0 HA2 GLY A 27 5.237 -14.612 -8.090 1.00 0.60 H new ATOM 0 HA3 GLY A 27 5.453 -15.072 -6.412 1.00 0.60 H new ATOM 574 N ASP A 28 3.103 -16.270 -6.194 1.00 0.75 N ATOM 575 CA ASP A 28 2.110 -17.336 -6.187 1.00 0.93 C ATOM 576 C ASP A 28 0.718 -16.779 -5.912 1.00 0.85 C ATOM 577 O ASP A 28 -0.298 -17.435 -6.146 1.00 1.07 O ATOM 578 CB ASP A 28 2.504 -18.368 -5.125 1.00 1.21 C ATOM 579 CG ASP A 28 1.449 -19.426 -4.883 1.00 1.64 C ATOM 580 OD1 ASP A 28 1.328 -20.355 -5.705 1.00 2.13 O ATOM 581 OD2 ASP A 28 0.754 -19.348 -3.848 1.00 2.21 O ATOM 0 H ASP A 28 3.319 -15.896 -5.270 1.00 0.75 H new ATOM 0 HA ASP A 28 2.081 -17.814 -7.166 1.00 0.93 H new ATOM 0 HB2 ASP A 28 3.430 -18.855 -5.430 1.00 1.21 H new ATOM 0 HB3 ASP A 28 2.709 -17.851 -4.188 1.00 1.21 H new ATOM 586 N GLN A 29 0.680 -15.545 -5.453 1.00 0.61 N ATOM 587 CA GLN A 29 -0.560 -14.922 -5.023 1.00 0.54 C ATOM 588 C GLN A 29 -0.856 -13.691 -5.879 1.00 0.41 C ATOM 589 O GLN A 29 0.049 -13.133 -6.500 1.00 0.38 O ATOM 590 CB GLN A 29 -0.410 -14.544 -3.545 1.00 0.60 C ATOM 591 CG GLN A 29 -1.667 -14.025 -2.874 1.00 0.62 C ATOM 592 CD GLN A 29 -1.466 -13.765 -1.390 1.00 0.73 C ATOM 593 OE1 GLN A 29 -2.394 -13.902 -0.596 1.00 1.01 O ATOM 594 NE2 GLN A 29 -0.263 -13.365 -1.000 1.00 0.74 N ATOM 0 H GLN A 29 1.501 -14.947 -5.367 1.00 0.61 H new ATOM 0 HA GLN A 29 -1.397 -15.610 -5.142 1.00 0.54 H new ATOM 0 HB2 GLN A 29 -0.062 -15.420 -2.997 1.00 0.60 H new ATOM 0 HB3 GLN A 29 0.367 -13.784 -3.459 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -1.982 -13.103 -3.362 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -2.472 -14.748 -3.008 1.00 0.62 H new ATOM 0 HE21 GLN A 29 0.486 -13.261 -1.684 1.00 0.74 H new ATOM 0 HE22 GLN A 29 -0.087 -13.161 -0.016 1.00 0.74 H new ATOM 603 N VAL A 30 -2.116 -13.278 -5.940 1.00 0.37 N ATOM 604 CA VAL A 30 -2.467 -12.052 -6.645 1.00 0.31 C ATOM 605 C VAL A 30 -2.736 -10.955 -5.633 1.00 0.24 C ATOM 606 O VAL A 30 -3.565 -11.106 -4.728 1.00 0.28 O ATOM 607 CB VAL A 30 -3.713 -12.211 -7.557 1.00 0.42 C ATOM 608 CG1 VAL A 30 -3.867 -11.022 -8.501 1.00 1.08 C ATOM 609 CG2 VAL A 30 -3.663 -13.517 -8.340 1.00 0.98 C ATOM 0 H VAL A 30 -2.904 -13.768 -5.515 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.624 -11.800 -7.288 1.00 0.31 H new ATOM 0 HB VAL A 30 -4.588 -12.240 -6.908 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -4.749 -11.165 -9.125 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -3.979 -10.107 -7.919 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -2.983 -10.943 -9.134 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -4.550 -13.598 -8.969 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -2.771 -13.532 -8.966 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -3.633 -14.357 -7.646 1.00 0.98 H new ATOM 619 N LYS A 31 -2.006 -9.873 -5.745 1.00 0.20 N ATOM 620 CA LYS A 31 -2.134 -8.805 -4.789 1.00 0.21 C ATOM 621 C LYS A 31 -2.175 -7.445 -5.482 1.00 0.22 C ATOM 622 O LYS A 31 -1.590 -7.264 -6.552 1.00 0.25 O ATOM 623 CB LYS A 31 -1.003 -8.914 -3.774 1.00 0.31 C ATOM 624 CG LYS A 31 0.360 -8.516 -4.318 1.00 0.38 C ATOM 625 CD LYS A 31 1.450 -8.700 -3.281 1.00 0.55 C ATOM 626 CE LYS A 31 1.088 -8.050 -1.957 1.00 0.64 C ATOM 627 NZ LYS A 31 2.113 -8.324 -0.915 1.00 0.91 N ATOM 0 H LYS A 31 -1.322 -9.710 -6.484 1.00 0.20 H new ATOM 0 HA LYS A 31 -3.081 -8.896 -4.257 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -1.238 -8.284 -2.916 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -0.952 -9.941 -3.412 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.590 -9.115 -5.199 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.334 -7.475 -4.639 1.00 0.38 H new ATOM 0 HD2 LYS A 31 1.628 -9.764 -3.126 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.381 -8.272 -3.653 1.00 0.55 H new ATOM 0 HE2 LYS A 31 0.987 -6.973 -2.095 1.00 0.64 H new ATOM 0 HE3 LYS A 31 0.119 -8.421 -1.622 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 1.786 -7.953 -0.000 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 2.264 -9.350 -0.838 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 3.007 -7.861 -1.177 1.00 0.91 H new ATOM 641 N LEU A 32 -2.888 -6.506 -4.882 1.00 0.27 N ATOM 642 CA LEU A 32 -3.037 -5.176 -5.451 1.00 0.30 C ATOM 643 C LEU A 32 -2.202 -4.178 -4.667 1.00 0.29 C ATOM 644 O LEU A 32 -1.758 -4.466 -3.561 1.00 0.33 O ATOM 645 CB LEU A 32 -4.512 -4.756 -5.466 1.00 0.43 C ATOM 646 CG LEU A 32 -5.162 -4.564 -4.091 1.00 0.53 C ATOM 647 CD1 LEU A 32 -5.075 -3.110 -3.643 1.00 0.57 C ATOM 648 CD2 LEU A 32 -6.608 -5.031 -4.132 1.00 0.75 C ATOM 0 H LEU A 32 -3.375 -6.641 -3.996 1.00 0.27 H new ATOM 0 HA LEU A 32 -2.682 -5.195 -6.481 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -4.599 -3.823 -6.022 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -5.079 -5.508 -6.014 1.00 0.43 H new ATOM 0 HG LEU A 32 -4.619 -5.167 -3.363 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -5.544 -3.002 -2.665 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -4.029 -2.811 -3.579 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -5.590 -2.476 -4.364 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -7.063 -4.892 -3.152 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -7.157 -4.450 -4.873 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -6.642 -6.087 -4.401 1.00 0.75 H new ATOM 660 N GLY A 33 -1.986 -3.013 -5.238 1.00 0.29 N ATOM 661 CA GLY A 33 -1.172 -2.029 -4.586 1.00 0.29 C ATOM 662 C GLY A 33 -1.847 -0.684 -4.510 1.00 0.30 C ATOM 663 O GLY A 33 -2.462 -0.233 -5.479 1.00 0.41 O ATOM 0 H GLY A 33 -2.362 -2.732 -6.144 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -0.932 -2.369 -3.579 1.00 0.29 H new ATOM 0 HA3 GLY A 33 -0.228 -1.929 -5.122 1.00 0.29 H new ATOM 667 N ILE A 34 -1.757 -0.057 -3.349 1.00 0.26 N ATOM 668 CA ILE A 34 -2.221 1.306 -3.186 1.00 0.30 C ATOM 669 C ILE A 34 -1.067 2.251 -3.472 1.00 0.29 C ATOM 670 O ILE A 34 -0.088 2.319 -2.721 1.00 0.27 O ATOM 671 CB ILE A 34 -2.810 1.598 -1.776 1.00 0.34 C ATOM 672 CG1 ILE A 34 -1.748 1.445 -0.676 1.00 0.35 C ATOM 673 CG2 ILE A 34 -4.004 0.694 -1.507 1.00 0.36 C ATOM 674 CD1 ILE A 34 -1.348 0.025 -0.404 1.00 1.16 C ATOM 0 H ILE A 34 -1.365 -0.474 -2.504 1.00 0.26 H new ATOM 0 HA ILE A 34 -3.038 1.458 -3.891 1.00 0.30 H new ATOM 0 HB ILE A 34 -3.145 2.635 -1.760 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -0.862 2.013 -0.960 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -2.128 1.887 0.245 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.407 0.908 -0.517 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -4.773 0.874 -2.258 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -3.689 -0.348 -1.552 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -0.596 0.004 0.384 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.222 -0.545 -0.087 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -0.936 -0.417 -1.311 1.00 1.16 H new ATOM 686 N ASP A 35 -1.142 2.937 -4.586 1.00 0.36 N ATOM 687 CA ASP A 35 -0.095 3.868 -4.943 1.00 0.37 C ATOM 688 C ASP A 35 -0.664 5.260 -5.124 1.00 0.38 C ATOM 689 O ASP A 35 -1.700 5.453 -5.763 1.00 0.51 O ATOM 690 CB ASP A 35 0.644 3.410 -6.198 1.00 0.53 C ATOM 691 CG ASP A 35 1.509 4.505 -6.801 1.00 1.15 C ATOM 692 OD1 ASP A 35 2.389 5.036 -6.088 1.00 1.94 O ATOM 693 OD2 ASP A 35 1.318 4.835 -7.989 1.00 1.40 O ATOM 0 H ASP A 35 -1.908 2.871 -5.256 1.00 0.36 H new ATOM 0 HA ASP A 35 0.628 3.897 -4.128 1.00 0.37 H new ATOM 0 HB2 ASP A 35 1.270 2.552 -5.954 1.00 0.53 H new ATOM 0 HB3 ASP A 35 -0.081 3.075 -6.940 1.00 0.53 H new ATOM 698 N ALA A 36 0.012 6.214 -4.523 1.00 0.34 N ATOM 699 CA ALA A 36 -0.415 7.592 -4.535 1.00 0.42 C ATOM 700 C ALA A 36 0.791 8.491 -4.741 1.00 0.46 C ATOM 701 O ALA A 36 1.910 8.090 -4.410 1.00 0.49 O ATOM 702 CB ALA A 36 -1.125 7.927 -3.235 1.00 0.48 C ATOM 0 H ALA A 36 0.878 6.053 -4.010 1.00 0.34 H new ATOM 0 HA ALA A 36 -1.116 7.752 -5.355 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -1.444 8.969 -3.253 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.997 7.283 -3.120 1.00 0.48 H new ATOM 0 HB3 ALA A 36 -0.445 7.770 -2.398 1.00 0.48 H new ATOM 708 N PRO A 37 0.592 9.715 -5.270 1.00 0.54 N ATOM 709 CA PRO A 37 1.687 10.670 -5.521 1.00 0.63 C ATOM 710 C PRO A 37 2.334 11.191 -4.231 1.00 0.61 C ATOM 711 O PRO A 37 2.776 12.338 -4.170 1.00 0.65 O ATOM 712 CB PRO A 37 0.993 11.813 -6.270 1.00 0.71 C ATOM 713 CG PRO A 37 -0.433 11.732 -5.858 1.00 0.77 C ATOM 714 CD PRO A 37 -0.717 10.271 -5.667 1.00 0.62 C ATOM 0 HA PRO A 37 2.505 10.207 -6.073 1.00 0.63 H new ATOM 0 HB2 PRO A 37 1.426 12.778 -6.006 1.00 0.71 H new ATOM 0 HB3 PRO A 37 1.099 11.700 -7.349 1.00 0.71 H new ATOM 0 HG2 PRO A 37 -0.607 12.289 -4.937 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -1.085 12.162 -6.618 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -1.473 10.106 -4.899 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -1.087 9.811 -6.583 1.00 0.62 H new ATOM 722 N LYS A 38 2.386 10.327 -3.214 1.00 0.59 N ATOM 723 CA LYS A 38 3.034 10.620 -1.940 1.00 0.63 C ATOM 724 C LYS A 38 2.337 11.782 -1.225 1.00 0.68 C ATOM 725 O LYS A 38 2.961 12.572 -0.520 1.00 1.12 O ATOM 726 CB LYS A 38 4.516 10.901 -2.175 1.00 0.73 C ATOM 727 CG LYS A 38 5.362 10.911 -0.919 1.00 1.19 C ATOM 728 CD LYS A 38 5.612 9.507 -0.389 1.00 0.90 C ATOM 729 CE LYS A 38 6.810 9.518 0.549 1.00 0.92 C ATOM 730 NZ LYS A 38 7.437 8.179 0.723 1.00 1.86 N ATOM 0 H LYS A 38 1.974 9.395 -3.256 1.00 0.59 H new ATOM 0 HA LYS A 38 2.950 9.753 -1.285 1.00 0.63 H new ATOM 0 HB2 LYS A 38 4.911 10.149 -2.858 1.00 0.73 H new ATOM 0 HB3 LYS A 38 4.615 11.866 -2.672 1.00 0.73 H new ATOM 0 HG2 LYS A 38 6.316 11.395 -1.128 1.00 1.19 H new ATOM 0 HG3 LYS A 38 4.865 11.505 -0.152 1.00 1.19 H new ATOM 0 HD2 LYS A 38 4.729 9.144 0.137 1.00 0.90 H new ATOM 0 HD3 LYS A 38 5.793 8.822 -1.217 1.00 0.90 H new ATOM 0 HE2 LYS A 38 7.556 10.213 0.165 1.00 0.92 H new ATOM 0 HE3 LYS A 38 6.496 9.893 1.523 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 8.390 8.291 1.124 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 6.856 7.605 1.367 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 7.503 7.704 -0.200 1.00 1.86 H new ATOM 744 N HIS A 39 1.023 11.857 -1.412 1.00 0.67 N ATOM 745 CA HIS A 39 0.170 12.782 -0.662 1.00 0.67 C ATOM 746 C HIS A 39 0.137 12.396 0.828 1.00 0.62 C ATOM 747 O HIS A 39 0.949 11.600 1.302 1.00 0.70 O ATOM 748 CB HIS A 39 -1.262 12.746 -1.230 1.00 0.69 C ATOM 749 CG HIS A 39 -1.974 11.458 -0.939 1.00 0.60 C ATOM 750 ND1 HIS A 39 -1.294 10.297 -0.673 1.00 0.57 N ATOM 751 CD2 HIS A 39 -3.291 11.153 -0.822 1.00 0.59 C ATOM 752 CE1 HIS A 39 -2.142 9.339 -0.411 1.00 0.55 C ATOM 753 NE2 HIS A 39 -3.369 9.822 -0.493 1.00 0.54 N ATOM 0 H HIS A 39 0.517 11.281 -2.085 1.00 0.67 H new ATOM 0 HA HIS A 39 0.579 13.788 -0.759 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -1.834 13.574 -0.812 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -1.223 12.898 -2.309 1.00 0.69 H new ATOM 0 HD1 HIS A 39 -0.279 10.197 -0.679 1.00 0.57 H new ATOM 0 HD2 HIS A 39 -4.121 11.829 -0.961 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -1.883 8.319 -0.167 1.00 0.55 H new ATOM 762 N ILE A 40 -0.856 12.911 1.531 1.00 0.63 N ATOM 763 CA ILE A 40 -1.075 12.597 2.929 1.00 0.64 C ATOM 764 C ILE A 40 -2.154 11.533 3.043 1.00 0.44 C ATOM 765 O ILE A 40 -2.990 11.391 2.149 1.00 0.44 O ATOM 766 CB ILE A 40 -1.514 13.834 3.739 1.00 0.85 C ATOM 767 CG1 ILE A 40 -2.856 14.367 3.202 1.00 0.90 C ATOM 768 CG2 ILE A 40 -0.432 14.908 3.703 1.00 1.06 C ATOM 769 CD1 ILE A 40 -2.739 15.379 2.079 1.00 1.02 C ATOM 0 H ILE A 40 -1.537 13.564 1.144 1.00 0.63 H new ATOM 0 HA ILE A 40 -0.130 12.240 3.337 1.00 0.64 H new ATOM 0 HB ILE A 40 -1.657 13.546 4.780 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -3.451 13.524 2.851 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -3.405 14.823 4.026 1.00 0.90 H new ATOM 0 HG21 ILE A 40 -0.759 15.773 4.280 1.00 1.06 H new ATOM 0 HG22 ILE A 40 0.488 14.512 4.133 1.00 1.06 H new ATOM 0 HG23 ILE A 40 -0.251 15.207 2.671 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -3.735 15.695 1.769 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -2.176 16.245 2.427 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -2.222 14.926 1.233 1.00 1.02 H new ATOM 781 N ASP A 41 -2.128 10.772 4.114 1.00 0.43 N ATOM 782 CA ASP A 41 -3.103 9.713 4.297 1.00 0.34 C ATOM 783 C ASP A 41 -4.310 10.211 5.086 1.00 0.31 C ATOM 784 O ASP A 41 -4.228 10.517 6.274 1.00 0.38 O ATOM 785 CB ASP A 41 -2.444 8.498 4.963 1.00 0.54 C ATOM 786 CG ASP A 41 -1.884 8.792 6.340 1.00 0.90 C ATOM 787 OD1 ASP A 41 -0.777 9.360 6.426 1.00 1.36 O ATOM 788 OD2 ASP A 41 -2.549 8.449 7.332 1.00 1.05 O ATOM 0 H ASP A 41 -1.448 10.863 4.869 1.00 0.43 H new ATOM 0 HA ASP A 41 -3.470 9.400 3.320 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -3.177 7.695 5.042 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -1.640 8.134 4.323 1.00 0.54 H new ATOM 793 N ILE A 42 -5.432 10.315 4.395 1.00 0.28 N ATOM 794 CA ILE A 42 -6.673 10.765 5.007 1.00 0.30 C ATOM 795 C ILE A 42 -7.415 9.578 5.590 1.00 0.29 C ATOM 796 O ILE A 42 -7.345 8.479 5.045 1.00 0.31 O ATOM 797 CB ILE A 42 -7.586 11.457 3.973 1.00 0.38 C ATOM 798 CG1 ILE A 42 -6.782 12.436 3.119 1.00 0.41 C ATOM 799 CG2 ILE A 42 -8.744 12.172 4.661 1.00 0.47 C ATOM 800 CD1 ILE A 42 -6.180 13.580 3.901 1.00 1.28 C ATOM 0 H ILE A 42 -5.510 10.092 3.403 1.00 0.28 H new ATOM 0 HA ILE A 42 -6.420 11.479 5.791 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.002 10.689 3.320 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -5.982 11.892 2.616 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -7.430 12.841 2.342 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -9.373 12.652 3.911 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.336 11.449 5.222 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -8.352 12.927 5.342 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -5.625 14.231 3.225 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -6.975 14.150 4.382 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -5.505 13.186 4.661 1.00 1.28 H new ATOM 812 N HIS A 43 -8.092 9.780 6.712 1.00 0.31 N ATOM 813 CA HIS A 43 -8.924 8.737 7.294 1.00 0.33 C ATOM 814 C HIS A 43 -10.256 9.327 7.715 1.00 0.45 C ATOM 815 O HIS A 43 -10.388 10.546 7.834 1.00 0.52 O ATOM 816 CB HIS A 43 -8.257 8.069 8.500 1.00 0.30 C ATOM 817 CG HIS A 43 -6.868 7.575 8.243 1.00 0.27 C ATOM 818 ND1 HIS A 43 -5.839 7.737 9.136 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.347 6.901 7.192 1.00 0.23 C ATOM 820 CE1 HIS A 43 -4.744 7.192 8.651 1.00 0.38 C ATOM 821 NE2 HIS A 43 -5.019 6.672 7.467 1.00 0.28 N ATOM 0 H HIS A 43 -8.081 10.655 7.236 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.071 7.971 6.533 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.230 8.781 9.325 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -8.874 7.230 8.823 1.00 0.30 H new ATOM 0 HD1 HIS A 43 -5.912 8.208 10.038 1.00 0.37 H new ATOM 0 HD2 HIS A 43 -6.877 6.598 6.301 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -3.781 7.173 9.139 1.00 0.38 H new ATOM 830 N ARG A 44 -11.231 8.465 7.954 1.00 0.52 N ATOM 831 CA ARG A 44 -12.581 8.903 8.283 1.00 0.70 C ATOM 832 C ARG A 44 -13.176 7.983 9.337 1.00 0.87 C ATOM 833 O ARG A 44 -13.669 6.901 9.010 1.00 1.74 O ATOM 834 CB ARG A 44 -13.466 8.910 7.030 1.00 0.99 C ATOM 835 CG ARG A 44 -12.953 9.814 5.920 1.00 1.38 C ATOM 836 CD ARG A 44 -13.796 9.698 4.664 1.00 1.75 C ATOM 837 NE ARG A 44 -13.251 10.494 3.566 1.00 2.71 N ATOM 838 CZ ARG A 44 -13.990 11.107 2.646 1.00 3.43 C ATOM 839 NH1 ARG A 44 -15.312 10.984 2.652 1.00 3.41 N ATOM 840 NH2 ARG A 44 -13.399 11.827 1.703 1.00 4.52 N ATOM 0 H ARG A 44 -11.113 7.452 7.926 1.00 0.52 H new ATOM 0 HA ARG A 44 -12.534 9.918 8.677 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -13.547 7.892 6.648 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -14.471 9.227 7.308 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -12.954 10.848 6.264 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -11.920 9.556 5.689 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -13.854 8.653 4.361 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -14.814 10.024 4.878 1.00 1.75 H new ATOM 0 HE ARG A 44 -12.237 10.585 3.501 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -15.768 10.416 3.366 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -15.871 11.458 1.943 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -12.382 11.909 1.686 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -13.961 12.299 0.995 1.00 4.52 H new ATOM 854 N LYS A 45 -13.108 8.418 10.594 1.00 0.90 N ATOM 855 CA LYS A 45 -13.543 7.612 11.734 1.00 0.97 C ATOM 856 C LYS A 45 -12.697 6.345 11.824 1.00 1.10 C ATOM 857 O LYS A 45 -12.995 5.333 11.181 1.00 2.07 O ATOM 858 CB LYS A 45 -15.034 7.272 11.634 1.00 1.13 C ATOM 859 CG LYS A 45 -15.611 6.664 12.898 1.00 1.58 C ATOM 860 CD LYS A 45 -17.121 6.519 12.807 1.00 2.14 C ATOM 861 CE LYS A 45 -17.717 6.059 14.126 1.00 2.99 C ATOM 862 NZ LYS A 45 -17.359 6.974 15.243 1.00 3.41 N ATOM 0 H LYS A 45 -12.750 9.338 10.851 1.00 0.90 H new ATOM 0 HA LYS A 45 -13.403 8.193 12.646 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -15.588 8.179 11.393 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -15.184 6.578 10.807 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -15.160 5.687 13.072 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -15.355 7.289 13.753 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -17.562 7.473 12.520 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -17.372 5.804 12.024 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -18.802 6.004 14.035 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -17.364 5.053 14.353 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -18.018 6.830 16.034 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -16.389 6.773 15.559 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -17.419 7.960 14.917 1.00 3.41 H new ATOM 876 N GLU A 46 -11.637 6.427 12.635 1.00 0.79 N ATOM 877 CA GLU A 46 -10.585 5.410 12.677 1.00 0.83 C ATOM 878 C GLU A 46 -9.784 5.444 11.382 1.00 0.92 C ATOM 879 O GLU A 46 -10.057 6.254 10.490 1.00 1.78 O ATOM 880 CB GLU A 46 -11.157 4.009 12.925 1.00 0.95 C ATOM 881 CG GLU A 46 -11.640 3.789 14.347 1.00 1.87 C ATOM 882 CD GLU A 46 -10.514 3.873 15.357 1.00 2.53 C ATOM 883 OE1 GLU A 46 -9.634 2.989 15.349 1.00 3.10 O ATOM 884 OE2 GLU A 46 -10.501 4.828 16.163 1.00 2.94 O ATOM 0 H GLU A 46 -11.486 7.202 13.281 1.00 0.79 H new ATOM 0 HA GLU A 46 -9.925 5.639 13.514 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -11.986 3.838 12.239 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -10.393 3.268 12.692 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -12.399 4.533 14.590 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -12.117 2.812 14.419 1.00 1.87 H new ATOM 891 N ILE A 47 -8.786 4.589 11.266 1.00 0.52 N ATOM 892 CA ILE A 47 -7.993 4.569 10.054 1.00 0.42 C ATOM 893 C ILE A 47 -8.557 3.550 9.071 1.00 0.37 C ATOM 894 O ILE A 47 -8.625 2.354 9.346 1.00 0.40 O ATOM 895 CB ILE A 47 -6.491 4.312 10.312 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.242 2.906 10.860 1.00 0.53 C ATOM 897 CG2 ILE A 47 -5.947 5.349 11.287 1.00 0.52 C ATOM 898 CD1 ILE A 47 -4.774 2.541 10.969 1.00 0.61 C ATOM 0 H ILE A 47 -8.510 3.914 11.979 1.00 0.52 H new ATOM 0 HA ILE A 47 -8.059 5.566 9.618 1.00 0.42 H new ATOM 0 HB ILE A 47 -5.972 4.395 9.357 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -6.701 2.824 11.845 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -6.740 2.182 10.215 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -4.888 5.162 11.464 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -6.074 6.346 10.866 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -6.490 5.282 12.230 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -4.679 1.530 11.365 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.313 2.589 9.983 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -4.274 3.241 11.638 1.00 0.61 H new ATOM 910 N TYR A 48 -8.996 4.046 7.930 1.00 0.32 N ATOM 911 CA TYR A 48 -9.640 3.208 6.935 1.00 0.30 C ATOM 912 C TYR A 48 -8.624 2.643 5.941 1.00 0.29 C ATOM 913 O TYR A 48 -8.956 1.824 5.091 1.00 0.30 O ATOM 914 CB TYR A 48 -10.777 3.983 6.246 1.00 0.29 C ATOM 915 CG TYR A 48 -10.387 5.163 5.375 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.241 5.164 4.598 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.217 6.270 5.312 1.00 0.32 C ATOM 918 CE1 TYR A 48 -8.929 6.231 3.788 1.00 0.23 C ATOM 919 CE2 TYR A 48 -10.911 7.346 4.507 1.00 0.33 C ATOM 920 CZ TYR A 48 -9.767 7.320 3.748 1.00 0.29 C ATOM 921 OH TYR A 48 -9.460 8.389 2.949 1.00 0.31 O ATOM 0 H TYR A 48 -8.918 5.029 7.668 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.086 2.347 7.433 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.339 3.281 5.631 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.456 4.344 7.019 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -8.580 4.311 4.628 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.120 6.290 5.904 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.032 6.213 3.187 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -11.566 8.204 4.473 1.00 0.33 H new ATOM 0 HH TYR A 48 -10.223 9.003 2.917 1.00 0.31 H new ATOM 931 N LEU A 49 -7.387 3.103 6.055 1.00 0.29 N ATOM 932 CA LEU A 49 -6.345 2.736 5.113 1.00 0.29 C ATOM 933 C LEU A 49 -5.455 1.675 5.712 1.00 0.30 C ATOM 934 O LEU A 49 -5.600 0.495 5.412 1.00 0.36 O ATOM 935 CB LEU A 49 -5.506 3.959 4.733 1.00 0.36 C ATOM 936 CG LEU A 49 -5.964 4.710 3.486 1.00 0.40 C ATOM 937 CD1 LEU A 49 -5.244 6.041 3.377 1.00 0.60 C ATOM 938 CD2 LEU A 49 -5.711 3.866 2.247 1.00 0.67 C ATOM 0 H LEU A 49 -7.081 3.734 6.795 1.00 0.29 H new ATOM 0 HA LEU A 49 -6.819 2.343 4.213 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -5.506 4.653 5.574 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -4.475 3.638 4.584 1.00 0.36 H new ATOM 0 HG LEU A 49 -7.034 4.903 3.565 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -5.581 6.565 2.483 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -5.463 6.646 4.257 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -4.169 5.869 3.313 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -6.041 4.410 1.362 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -4.646 3.651 2.164 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -6.265 2.930 2.325 1.00 0.67 H new ATOM 950 N THR A 50 -4.523 2.118 6.550 1.00 0.31 N ATOM 951 CA THR A 50 -3.604 1.228 7.238 1.00 0.36 C ATOM 952 C THR A 50 -2.528 0.702 6.292 1.00 0.41 C ATOM 953 O THR A 50 -1.368 0.623 6.653 1.00 0.75 O ATOM 954 CB THR A 50 -4.371 0.071 7.909 1.00 0.41 C ATOM 955 OG1 THR A 50 -5.312 0.594 8.849 1.00 0.94 O ATOM 956 CG2 THR A 50 -3.431 -0.906 8.600 1.00 0.93 C ATOM 0 H THR A 50 -4.386 3.105 6.769 1.00 0.31 H new ATOM 0 HA THR A 50 -3.100 1.799 8.018 1.00 0.36 H new ATOM 0 HB THR A 50 -4.898 -0.477 7.128 1.00 0.41 H new ATOM 0 HG1 THR A 50 -5.798 -0.145 9.271 1.00 0.94 H new ATOM 0 HG21 THR A 50 -4.011 -1.706 9.060 1.00 0.93 H new ATOM 0 HG22 THR A 50 -2.745 -1.331 7.867 1.00 0.93 H new ATOM 0 HG23 THR A 50 -2.862 -0.382 9.368 1.00 0.93 H new ATOM 964 N ILE A 51 -2.918 0.403 5.071 1.00 0.34 N ATOM 965 CA ILE A 51 -1.998 -0.137 4.071 1.00 0.38 C ATOM 966 C ILE A 51 -0.861 0.841 3.799 1.00 0.35 C ATOM 967 O ILE A 51 0.308 0.539 4.022 1.00 0.36 O ATOM 968 CB ILE A 51 -2.699 -0.440 2.735 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.202 -0.600 2.929 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.119 -1.716 2.151 1.00 0.61 C ATOM 971 CD1 ILE A 51 -4.985 -0.694 1.637 1.00 0.83 C ATOM 0 H ILE A 51 -3.874 0.523 4.737 1.00 0.34 H new ATOM 0 HA ILE A 51 -1.611 -1.068 4.486 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.533 0.395 2.054 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.388 -1.497 3.520 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.575 0.246 3.507 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -2.610 -1.939 1.204 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -1.050 -1.586 1.984 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.280 -2.540 2.846 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -6.046 -0.806 1.862 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -4.832 0.213 1.052 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -4.642 -1.556 1.066 1.00 0.83 H new ATOM 983 N GLN A 52 -1.214 2.030 3.324 1.00 0.36 N ATOM 984 CA GLN A 52 -0.215 3.047 3.037 1.00 0.39 C ATOM 985 C GLN A 52 0.131 3.836 4.295 1.00 0.38 C ATOM 986 O GLN A 52 0.930 4.750 4.240 1.00 0.53 O ATOM 987 CB GLN A 52 -0.680 4.010 1.939 1.00 0.47 C ATOM 988 CG GLN A 52 -1.786 4.959 2.370 1.00 0.60 C ATOM 989 CD GLN A 52 -1.825 6.219 1.527 1.00 0.85 C ATOM 990 OE1 GLN A 52 -1.478 6.210 0.346 1.00 0.89 O ATOM 991 NE2 GLN A 52 -2.219 7.322 2.136 1.00 1.32 N ATOM 0 H GLN A 52 -2.176 2.310 3.132 1.00 0.36 H new ATOM 0 HA GLN A 52 0.674 2.527 2.681 1.00 0.39 H new ATOM 0 HB2 GLN A 52 0.174 4.596 1.599 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -1.028 3.429 1.085 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -2.747 4.449 2.301 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -1.643 5.229 3.416 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -2.499 7.291 3.116 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -2.243 8.205 1.626 1.00 1.32 H new ATOM 1000 N GLU A 53 -0.491 3.505 5.417 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.110 4.120 6.684 1.00 0.32 C ATOM 1002 C GLU A 53 0.996 3.272 7.301 1.00 0.32 C ATOM 1003 O GLU A 53 1.919 3.783 7.931 1.00 0.39 O ATOM 1004 CB GLU A 53 -1.319 4.247 7.614 1.00 0.39 C ATOM 1005 CG GLU A 53 -1.345 5.534 8.438 1.00 0.66 C ATOM 1006 CD GLU A 53 -0.146 5.713 9.354 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -0.166 5.183 10.487 1.00 1.89 O ATOM 1008 OE2 GLU A 53 0.834 6.367 8.935 1.00 1.41 O ATOM 0 H GLU A 53 -1.249 2.826 5.479 1.00 0.31 H new ATOM 0 HA GLU A 53 0.258 5.133 6.521 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.229 4.193 7.017 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -1.332 3.394 8.293 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -1.400 6.385 7.759 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -2.253 5.548 9.040 1.00 0.66 H new ATOM 1015 N GLU A 54 0.889 1.961 7.092 1.00 0.33 N ATOM 1016 CA GLU A 54 1.999 1.047 7.318 1.00 0.39 C ATOM 1017 C GLU A 54 3.206 1.535 6.529 1.00 0.43 C ATOM 1018 O GLU A 54 4.319 1.627 7.049 1.00 0.54 O ATOM 1019 CB GLU A 54 1.624 -0.368 6.852 1.00 0.47 C ATOM 1020 CG GLU A 54 0.752 -1.144 7.826 1.00 0.56 C ATOM 1021 CD GLU A 54 1.441 -1.436 9.140 1.00 1.15 C ATOM 1022 OE1 GLU A 54 2.380 -2.256 9.154 1.00 1.46 O ATOM 1023 OE2 GLU A 54 1.032 -0.858 10.168 1.00 1.84 O ATOM 0 H GLU A 54 0.036 1.508 6.764 1.00 0.33 H new ATOM 0 HA GLU A 54 2.232 1.017 8.382 1.00 0.39 H new ATOM 0 HB2 GLU A 54 1.104 -0.296 5.897 1.00 0.47 H new ATOM 0 HB3 GLU A 54 2.539 -0.933 6.675 1.00 0.47 H new ATOM 0 HG2 GLU A 54 -0.159 -0.577 8.019 1.00 0.56 H new ATOM 0 HG3 GLU A 54 0.451 -2.084 7.364 1.00 0.56 H new ATOM 1030 N ASN A 55 2.957 1.858 5.263 1.00 0.41 N ATOM 1031 CA ASN A 55 3.994 2.342 4.365 1.00 0.50 C ATOM 1032 C ASN A 55 4.079 3.869 4.405 1.00 0.57 C ATOM 1033 O ASN A 55 4.564 4.428 5.382 1.00 1.17 O ATOM 1034 CB ASN A 55 3.712 1.851 2.939 1.00 0.62 C ATOM 1035 CG ASN A 55 4.831 2.144 1.952 1.00 1.36 C ATOM 1036 OD1 ASN A 55 4.866 3.205 1.332 1.00 1.97 O ATOM 1037 ND2 ASN A 55 5.737 1.199 1.779 1.00 1.85 N ATOM 0 H ASN A 55 2.034 1.791 4.835 1.00 0.41 H new ATOM 0 HA ASN A 55 4.956 1.947 4.692 1.00 0.50 H new ATOM 0 HB2 ASN A 55 3.536 0.776 2.964 1.00 0.62 H new ATOM 0 HB3 ASN A 55 2.794 2.316 2.580 1.00 0.62 H new ATOM 0 HD21 ASN A 55 6.497 1.337 1.113 1.00 1.85 H new ATOM 0 HD22 ASN A 55 5.676 0.331 2.311 1.00 1.85 H new ATOM 1044 N ASN A 56 3.570 4.522 3.353 1.00 0.67 N ATOM 1045 CA ASN A 56 3.679 5.977 3.160 1.00 0.75 C ATOM 1046 C ASN A 56 5.134 6.392 3.028 1.00 0.99 C ATOM 1047 O ASN A 56 5.592 6.750 1.944 1.00 1.50 O ATOM 1048 CB ASN A 56 3.015 6.765 4.295 1.00 0.71 C ATOM 1049 CG ASN A 56 2.915 8.246 3.978 1.00 0.84 C ATOM 1050 OD1 ASN A 56 2.909 8.644 2.812 1.00 1.28 O ATOM 1051 ND2 ASN A 56 2.797 9.070 5.003 1.00 0.91 N ATOM 0 H ASN A 56 3.065 4.051 2.602 1.00 0.67 H new ATOM 0 HA ASN A 56 3.149 6.214 2.237 1.00 0.75 H new ATOM 0 HB2 ASN A 56 2.017 6.366 4.478 1.00 0.71 H new ATOM 0 HB3 ASN A 56 3.586 6.629 5.213 1.00 0.71 H new ATOM 0 HD21 ASN A 56 2.697 10.072 4.843 1.00 0.91 H new ATOM 0 HD22 ASN A 56 2.806 8.704 5.955 1.00 0.91 H new