USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=9 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= -6.54! C(o=-15!,f=-25!) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -3.07! C(o=-15!,f=-20!) USER MOD Set 1.3: A 52 GLN : amide:sc= -5.12! C(o=-15!,f=-24!) USER MOD Set 1.4: A 56 ASN : amide:sc= -0.245 K(o=-15,f=-17!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -177:sc= 1.17 (180deg=-0.0157) USER MOD Set 2.2: A 29 GLN : amide:sc= -3.85! C(o=-2.7!,f=-5.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 46:sc= 0.0862 USER MOD Single : A 9 ASN : amide:sc= -0.429 X(o=-0.43,f=-0.51) USER MOD Single : A -1 ARG N :NH3+ -126:sc= 0.145 (180deg=0) USER MOD Single : A 13 GLN :FLIP amide:sc= -1.95 F(o=-4.2!,f=-2) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -176:sc= 1.09 (180deg=1.08) USER MOD Single : A 38 LYS NZ :NH3+ 162:sc= 1.12 (180deg=0.867) USER MOD Single : A 43 HIS : no HD1:sc= -0.885 K(o=-0.88,f=-7.6!) USER MOD Single : A 45 LYS NZ :NH3+ 170:sc=-0.00293 (180deg=-0.0779) USER MOD Single : A 48 TYR OH : rot 107:sc= -0.784 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.0834 USER MOD Single : A 55 ASN : amide:sc= -4.03! C(o=-4!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 7.526 8.723 -3.512 1.00 0.82 N ATOM 108 CA ARG A -1 6.125 8.356 -3.395 1.00 0.69 C ATOM 109 C ARG A -1 6.018 6.968 -2.792 1.00 0.61 C ATOM 110 O ARG A -1 7.011 6.247 -2.700 1.00 0.73 O ATOM 111 CB ARG A -1 5.412 8.387 -4.749 1.00 0.76 C ATOM 112 CG ARG A -1 5.741 7.201 -5.644 1.00 0.86 C ATOM 113 CD ARG A -1 4.854 7.166 -6.875 1.00 1.44 C ATOM 114 NE ARG A -1 4.861 8.433 -7.592 1.00 1.94 N ATOM 115 CZ ARG A -1 3.817 8.908 -8.267 1.00 2.72 C ATOM 116 NH1 ARG A -1 2.675 8.225 -8.318 1.00 3.04 N ATOM 117 NH2 ARG A -1 3.917 10.075 -8.877 1.00 3.51 N ATOM 0 H1 ARG A -1 7.686 9.636 -3.040 1.00 0.82 H new ATOM 0 H2 ARG A -1 8.115 7.993 -3.063 1.00 0.82 H new ATOM 0 H3 ARG A -1 7.781 8.804 -4.517 1.00 0.82 H new ATOM 0 HA ARG A -1 5.638 9.087 -2.749 1.00 0.69 H new ATOM 0 HB2 ARG A -1 4.335 8.416 -4.582 1.00 0.76 H new ATOM 0 HB3 ARG A -1 5.679 9.307 -5.269 1.00 0.76 H new ATOM 0 HG2 ARG A -1 6.786 7.254 -5.949 1.00 0.86 H new ATOM 0 HG3 ARG A -1 5.620 6.275 -5.081 1.00 0.86 H new ATOM 0 HD2 ARG A -1 5.190 6.371 -7.541 1.00 1.44 H new ATOM 0 HD3 ARG A -1 3.833 6.923 -6.579 1.00 1.44 H new ATOM 0 HE ARG A -1 5.716 8.989 -7.576 1.00 1.94 H new ATOM 0 HH11 ARG A -1 2.595 7.329 -7.837 1.00 3.04 H new ATOM 0 HH12 ARG A -1 1.881 8.598 -8.838 1.00 3.04 H new ATOM 0 HH21 ARG A -1 4.788 10.603 -8.828 1.00 3.51 H new ATOM 0 HH22 ARG A -1 3.123 10.448 -9.397 1.00 3.51 H new ATOM 131 N HIS A 0 4.825 6.599 -2.369 1.00 0.50 N ATOM 132 CA HIS A 0 4.638 5.327 -1.705 1.00 0.53 C ATOM 133 C HIS A 0 3.619 4.462 -2.434 1.00 0.44 C ATOM 134 O HIS A 0 2.479 4.871 -2.650 1.00 0.41 O ATOM 135 CB HIS A 0 4.221 5.528 -0.242 1.00 0.61 C ATOM 136 CG HIS A 0 3.038 6.423 -0.045 1.00 0.57 C ATOM 137 ND1 HIS A 0 3.123 7.653 0.559 1.00 0.79 N ATOM 138 CD2 HIS A 0 1.739 6.249 -0.352 1.00 0.51 C ATOM 139 CE1 HIS A 0 1.931 8.202 0.603 1.00 0.85 C ATOM 140 NE2 HIS A 0 1.067 7.373 0.058 1.00 0.66 N ATOM 0 H HIS A 0 3.978 7.158 -2.473 1.00 0.50 H new ATOM 0 HA HIS A 0 5.595 4.806 -1.724 1.00 0.53 H new ATOM 0 HB2 HIS A 0 3.999 4.554 0.195 1.00 0.61 H new ATOM 0 HB3 HIS A 0 5.066 5.940 0.309 1.00 0.61 H new ATOM 0 HD2 HIS A 0 1.306 5.384 -0.832 1.00 0.51 H new ATOM 0 HE1 HIS A 0 1.699 9.172 1.017 1.00 0.85 H new ATOM 0 HE2 HIS A 0 0.066 7.538 -0.043 1.00 0.66 H new ATOM 149 N MET A 1 4.044 3.282 -2.837 1.00 0.50 N ATOM 150 CA MET A 1 3.131 2.289 -3.368 1.00 0.47 C ATOM 151 C MET A 1 3.145 1.065 -2.464 1.00 0.43 C ATOM 152 O MET A 1 4.100 0.290 -2.464 1.00 0.51 O ATOM 153 CB MET A 1 3.506 1.911 -4.803 1.00 0.56 C ATOM 154 CG MET A 1 2.651 0.797 -5.387 1.00 0.56 C ATOM 155 SD MET A 1 3.107 0.389 -7.085 1.00 0.67 S ATOM 156 CE MET A 1 1.962 -0.945 -7.420 1.00 1.75 C ATOM 0 H MET A 1 5.020 2.986 -2.807 1.00 0.50 H new ATOM 0 HA MET A 1 2.124 2.706 -3.394 1.00 0.47 H new ATOM 0 HB2 MET A 1 3.418 2.794 -5.436 1.00 0.56 H new ATOM 0 HB3 MET A 1 4.552 1.604 -4.827 1.00 0.56 H new ATOM 0 HG2 MET A 1 2.747 -0.093 -4.765 1.00 0.56 H new ATOM 0 HG3 MET A 1 1.603 1.095 -5.358 1.00 0.56 H new ATOM 0 HE1 MET A 1 2.116 -1.310 -8.436 1.00 1.75 H new ATOM 0 HE2 MET A 1 2.132 -1.757 -6.713 1.00 1.75 H new ATOM 0 HE3 MET A 1 0.940 -0.582 -7.316 1.00 1.75 H new ATOM 166 N LEU A 2 2.091 0.905 -1.678 1.00 0.34 N ATOM 167 CA LEU A 2 2.036 -0.177 -0.709 1.00 0.32 C ATOM 168 C LEU A 2 1.146 -1.287 -1.242 1.00 0.30 C ATOM 169 O LEU A 2 0.040 -1.039 -1.718 1.00 0.33 O ATOM 170 CB LEU A 2 1.533 0.333 0.647 1.00 0.33 C ATOM 171 CG LEU A 2 1.868 -0.557 1.865 1.00 0.38 C ATOM 172 CD1 LEU A 2 0.927 -1.749 1.966 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.310 -1.043 1.804 1.00 0.50 C ATOM 0 H LEU A 2 1.268 1.507 -1.692 1.00 0.34 H new ATOM 0 HA LEU A 2 3.040 -0.574 -0.556 1.00 0.32 H new ATOM 0 HB2 LEU A 2 1.951 1.325 0.819 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.451 0.449 0.592 1.00 0.33 H new ATOM 0 HG LEU A 2 1.737 0.058 2.755 1.00 0.38 H new ATOM 0 HD11 LEU A 2 1.194 -2.351 2.835 1.00 0.36 H new ATOM 0 HD12 LEU A 2 -0.099 -1.395 2.071 1.00 0.36 H new ATOM 0 HD13 LEU A 2 1.010 -2.356 1.064 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.521 -1.667 2.672 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.460 -1.624 0.894 1.00 0.50 H new ATOM 0 HD23 LEU A 2 3.983 -0.186 1.802 1.00 0.50 H new ATOM 185 N VAL A 3 1.638 -2.504 -1.147 1.00 0.42 N ATOM 186 CA VAL A 3 1.004 -3.632 -1.791 1.00 0.40 C ATOM 187 C VAL A 3 0.227 -4.495 -0.778 1.00 0.40 C ATOM 188 O VAL A 3 0.735 -4.854 0.286 1.00 0.52 O ATOM 189 CB VAL A 3 2.071 -4.449 -2.558 1.00 0.54 C ATOM 190 CG1 VAL A 3 2.964 -5.247 -1.620 1.00 1.03 C ATOM 191 CG2 VAL A 3 1.428 -5.331 -3.605 1.00 1.53 C ATOM 0 H VAL A 3 2.483 -2.737 -0.625 1.00 0.42 H new ATOM 0 HA VAL A 3 0.267 -3.269 -2.508 1.00 0.40 H new ATOM 0 HB VAL A 3 2.718 -3.738 -3.073 1.00 0.54 H new ATOM 0 HG11 VAL A 3 3.697 -5.805 -2.203 1.00 1.03 H new ATOM 0 HG12 VAL A 3 3.480 -4.567 -0.942 1.00 1.03 H new ATOM 0 HG13 VAL A 3 2.355 -5.942 -1.042 1.00 1.03 H new ATOM 0 HG21 VAL A 3 2.200 -5.895 -4.130 1.00 1.53 H new ATOM 0 HG22 VAL A 3 0.737 -6.023 -3.123 1.00 1.53 H new ATOM 0 HG23 VAL A 3 0.883 -4.712 -4.318 1.00 1.53 H new ATOM 201 N LEU A 4 -1.024 -4.785 -1.113 1.00 0.34 N ATOM 202 CA LEU A 4 -1.913 -5.584 -0.277 1.00 0.41 C ATOM 203 C LEU A 4 -2.270 -6.894 -0.979 1.00 0.36 C ATOM 204 O LEU A 4 -2.428 -6.929 -2.190 1.00 0.32 O ATOM 205 CB LEU A 4 -3.206 -4.810 0.030 1.00 0.49 C ATOM 206 CG LEU A 4 -3.296 -4.129 1.406 1.00 0.96 C ATOM 207 CD1 LEU A 4 -4.732 -3.719 1.696 1.00 1.85 C ATOM 208 CD2 LEU A 4 -2.774 -5.049 2.506 1.00 1.66 C ATOM 0 H LEU A 4 -1.455 -4.469 -1.982 1.00 0.34 H new ATOM 0 HA LEU A 4 -1.392 -5.801 0.656 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -3.335 -4.046 -0.736 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -4.045 -5.499 -0.063 1.00 0.49 H new ATOM 0 HG LEU A 4 -2.671 -3.236 1.387 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -4.783 -3.238 2.673 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -5.073 -3.022 0.930 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -5.370 -4.603 1.693 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -2.849 -4.544 3.469 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -3.368 -5.963 2.529 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -1.732 -5.299 2.307 1.00 1.66 H new ATOM 220 N SER A 5 -2.425 -7.961 -0.213 1.00 0.42 N ATOM 221 CA SER A 5 -2.735 -9.274 -0.771 1.00 0.43 C ATOM 222 C SER A 5 -4.247 -9.456 -0.904 1.00 0.43 C ATOM 223 O SER A 5 -4.977 -9.409 0.086 1.00 0.55 O ATOM 224 CB SER A 5 -2.136 -10.352 0.128 1.00 0.55 C ATOM 225 OG SER A 5 -2.281 -10.009 1.495 1.00 1.19 O ATOM 0 H SER A 5 -2.341 -7.947 0.803 1.00 0.42 H new ATOM 0 HA SER A 5 -2.302 -9.357 -1.768 1.00 0.43 H new ATOM 0 HB2 SER A 5 -2.626 -11.306 -0.066 1.00 0.55 H new ATOM 0 HB3 SER A 5 -1.080 -10.483 -0.108 1.00 0.55 H new ATOM 0 HG SER A 5 -3.196 -9.700 1.659 1.00 1.19 H new ATOM 231 N ARG A 6 -4.718 -9.620 -2.137 1.00 0.37 N ATOM 232 CA ARG A 6 -6.136 -9.801 -2.394 1.00 0.42 C ATOM 233 C ARG A 6 -6.306 -10.668 -3.632 1.00 0.38 C ATOM 234 O ARG A 6 -5.901 -10.273 -4.721 1.00 0.37 O ATOM 235 CB ARG A 6 -6.808 -8.438 -2.586 1.00 0.50 C ATOM 236 CG ARG A 6 -8.315 -8.448 -2.370 1.00 0.96 C ATOM 237 CD ARG A 6 -8.680 -8.922 -0.968 1.00 1.31 C ATOM 238 NE ARG A 6 -7.846 -8.306 0.069 1.00 1.92 N ATOM 239 CZ ARG A 6 -8.299 -7.924 1.265 1.00 2.57 C ATOM 240 NH1 ARG A 6 -9.587 -8.020 1.559 1.00 2.77 N ATOM 241 NH2 ARG A 6 -7.461 -7.434 2.172 1.00 3.50 N ATOM 0 H ARG A 6 -4.134 -9.631 -2.973 1.00 0.37 H new ATOM 0 HA ARG A 6 -6.610 -10.295 -1.546 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -6.358 -7.724 -1.896 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -6.599 -8.082 -3.595 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -8.712 -7.446 -2.530 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -8.784 -9.099 -3.108 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -9.727 -8.692 -0.772 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -8.577 -10.006 -0.916 1.00 1.31 H new ATOM 0 HE ARG A 6 -6.858 -8.160 -0.137 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -10.242 -8.388 0.869 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -9.924 -7.726 2.476 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -6.468 -7.349 1.955 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -7.811 -7.143 3.085 1.00 3.50 H new ATOM 255 N LYS A 7 -6.920 -11.824 -3.476 1.00 0.40 N ATOM 256 CA LYS A 7 -7.002 -12.799 -4.565 1.00 0.42 C ATOM 257 C LYS A 7 -8.382 -12.747 -5.182 1.00 0.45 C ATOM 258 O LYS A 7 -8.992 -13.775 -5.474 1.00 0.61 O ATOM 259 CB LYS A 7 -6.720 -14.208 -4.034 1.00 0.47 C ATOM 260 CG LYS A 7 -5.917 -14.220 -2.746 1.00 0.64 C ATOM 261 CD LYS A 7 -4.558 -13.580 -2.911 1.00 0.77 C ATOM 262 CE LYS A 7 -4.092 -12.991 -1.596 1.00 0.66 C ATOM 263 NZ LYS A 7 -3.898 -14.034 -0.546 1.00 0.85 N ATOM 0 H LYS A 7 -7.371 -12.118 -2.610 1.00 0.40 H new ATOM 0 HA LYS A 7 -6.256 -12.556 -5.322 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -7.667 -14.721 -3.867 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -6.181 -14.773 -4.794 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -6.472 -13.694 -1.970 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -5.793 -15.249 -2.407 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -3.839 -14.321 -3.260 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -4.606 -12.800 -3.670 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -3.155 -12.456 -1.752 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -4.822 -12.260 -1.249 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -3.628 -13.579 0.350 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -4.784 -14.562 -0.413 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -3.146 -14.689 -0.842 1.00 0.85 H new ATOM 277 N ILE A 8 -8.862 -11.533 -5.385 1.00 0.47 N ATOM 278 CA ILE A 8 -10.248 -11.311 -5.729 1.00 0.53 C ATOM 279 C ILE A 8 -10.340 -10.330 -6.887 1.00 0.54 C ATOM 280 O ILE A 8 -11.431 -10.047 -7.388 1.00 0.66 O ATOM 281 CB ILE A 8 -11.010 -10.755 -4.499 1.00 0.62 C ATOM 282 CG1 ILE A 8 -10.549 -11.492 -3.225 1.00 0.66 C ATOM 283 CG2 ILE A 8 -12.516 -10.897 -4.684 1.00 0.72 C ATOM 284 CD1 ILE A 8 -11.341 -11.141 -1.983 1.00 1.17 C ATOM 0 H ILE A 8 -8.304 -10.682 -5.316 1.00 0.47 H new ATOM 0 HA ILE A 8 -10.700 -12.256 -6.029 1.00 0.53 H new ATOM 0 HB ILE A 8 -10.784 -9.693 -4.398 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -10.619 -12.566 -3.395 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -9.498 -11.265 -3.048 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -13.029 -10.500 -3.808 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.828 -10.343 -5.569 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.770 -11.950 -4.807 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -10.953 -11.702 -1.133 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -11.251 -10.073 -1.784 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -12.390 -11.395 -2.137 1.00 1.17 H new ATOM 296 N ASN A 9 -9.163 -9.840 -7.314 1.00 0.50 N ATOM 297 CA ASN A 9 -9.040 -8.779 -8.323 1.00 0.51 C ATOM 298 C ASN A 9 -10.118 -7.719 -8.159 1.00 0.56 C ATOM 299 O ASN A 9 -10.639 -7.177 -9.137 1.00 0.74 O ATOM 300 CB ASN A 9 -9.025 -9.338 -9.758 1.00 0.60 C ATOM 301 CG ASN A 9 -10.112 -10.357 -10.041 1.00 1.27 C ATOM 302 OD1 ASN A 9 -9.871 -11.564 -10.002 1.00 2.27 O ATOM 303 ND2 ASN A 9 -11.316 -9.881 -10.288 1.00 1.56 N ATOM 0 H ASN A 9 -8.265 -10.173 -6.964 1.00 0.50 H new ATOM 0 HA ASN A 9 -8.075 -8.301 -8.154 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -9.128 -8.510 -10.459 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -8.055 -9.797 -9.947 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -12.093 -10.521 -10.456 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -11.471 -8.873 -10.311 1.00 1.56 H new ATOM 310 N GLU A 10 -10.433 -7.419 -6.908 1.00 0.74 N ATOM 311 CA GLU A 10 -11.398 -6.395 -6.595 1.00 0.81 C ATOM 312 C GLU A 10 -10.695 -5.060 -6.482 1.00 0.77 C ATOM 313 O GLU A 10 -9.466 -4.990 -6.486 1.00 1.04 O ATOM 314 CB GLU A 10 -12.136 -6.721 -5.292 1.00 0.87 C ATOM 315 CG GLU A 10 -11.231 -6.782 -4.070 1.00 0.82 C ATOM 316 CD GLU A 10 -12.004 -6.980 -2.784 1.00 0.95 C ATOM 317 OE1 GLU A 10 -12.263 -8.142 -2.417 1.00 1.11 O ATOM 318 OE2 GLU A 10 -12.349 -5.974 -2.129 1.00 1.12 O ATOM 0 H GLU A 10 -10.027 -7.878 -6.093 1.00 0.74 H new ATOM 0 HA GLU A 10 -12.136 -6.349 -7.396 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.907 -5.969 -5.124 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -12.645 -7.679 -5.404 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -10.518 -7.598 -4.191 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.653 -5.860 -4.004 1.00 0.82 H new ATOM 325 N ALA A 11 -11.471 -4.010 -6.367 1.00 0.53 N ATOM 326 CA ALA A 11 -10.914 -2.679 -6.253 1.00 0.46 C ATOM 327 C ALA A 11 -11.125 -2.160 -4.850 1.00 0.38 C ATOM 328 O ALA A 11 -12.168 -2.403 -4.241 1.00 0.41 O ATOM 329 CB ALA A 11 -11.547 -1.743 -7.270 1.00 0.56 C ATOM 0 H ALA A 11 -12.490 -4.048 -6.350 1.00 0.53 H new ATOM 0 HA ALA A 11 -9.845 -2.724 -6.459 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -11.114 -0.748 -7.167 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -11.359 -2.118 -8.276 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -12.622 -1.691 -7.097 1.00 0.56 H new ATOM 335 N ILE A 12 -10.144 -1.448 -4.334 1.00 0.34 N ATOM 336 CA ILE A 12 -10.228 -0.958 -2.976 1.00 0.32 C ATOM 337 C ILE A 12 -10.508 0.530 -2.982 1.00 0.28 C ATOM 338 O ILE A 12 -9.664 1.333 -3.377 1.00 0.33 O ATOM 339 CB ILE A 12 -8.927 -1.225 -2.191 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.491 -2.687 -2.334 1.00 0.42 C ATOM 341 CG2 ILE A 12 -9.110 -0.874 -0.722 1.00 0.46 C ATOM 342 CD1 ILE A 12 -9.506 -3.689 -1.811 1.00 0.98 C ATOM 0 H ILE A 12 -9.288 -1.198 -4.829 1.00 0.34 H new ATOM 0 HA ILE A 12 -11.041 -1.492 -2.484 1.00 0.32 H new ATOM 0 HB ILE A 12 -8.145 -0.591 -2.609 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -8.298 -2.896 -3.386 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -7.550 -2.828 -1.803 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -8.183 -1.068 -0.183 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -9.369 0.181 -0.629 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -9.910 -1.482 -0.299 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -9.123 -4.700 -1.948 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -9.682 -3.509 -0.751 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -10.442 -3.578 -2.358 1.00 0.98 H new ATOM 354 N GLN A 13 -11.714 0.885 -2.571 1.00 0.25 N ATOM 355 CA GLN A 13 -12.092 2.275 -2.431 1.00 0.26 C ATOM 356 C GLN A 13 -12.290 2.577 -0.965 1.00 0.25 C ATOM 357 O GLN A 13 -13.257 2.124 -0.350 1.00 0.30 O ATOM 358 CB GLN A 13 -13.371 2.584 -3.225 1.00 0.33 C ATOM 359 CG GLN A 13 -13.709 4.075 -3.313 1.00 0.40 C ATOM 360 CD GLN A 13 -14.335 4.654 -2.059 1.00 0.81 C ATOM 361 OE1 GLN A 13 -14.097 5.935 -1.839 1.00 1.62 O flip ATOM 362 NE2 GLN A 13 -15.032 3.975 -1.310 1.00 0.91 N flip ATOM 0 H GLN A 13 -12.450 0.222 -2.328 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.300 2.906 -2.834 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -13.264 2.187 -4.234 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -14.208 2.060 -2.763 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -12.797 4.628 -3.537 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.390 4.231 -4.149 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -15.191 2.989 -1.516 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -15.452 4.397 -0.482 1.00 0.91 H new ATOM 371 N ILE A 14 -11.344 3.282 -0.387 1.00 0.25 N ATOM 372 CA ILE A 14 -11.462 3.687 0.992 1.00 0.26 C ATOM 373 C ILE A 14 -11.487 5.204 1.117 1.00 0.29 C ATOM 374 O ILE A 14 -10.494 5.883 0.854 1.00 0.30 O ATOM 375 CB ILE A 14 -10.365 3.080 1.904 1.00 0.26 C ATOM 376 CG1 ILE A 14 -8.950 3.346 1.365 1.00 0.28 C ATOM 377 CG2 ILE A 14 -10.605 1.586 2.080 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.497 2.393 0.277 1.00 0.31 C ATOM 0 H ILE A 14 -10.487 3.585 -0.850 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.413 3.288 1.344 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.430 3.571 2.875 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -8.909 4.364 0.978 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.244 3.292 2.194 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -9.830 1.166 2.722 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -11.581 1.426 2.537 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.575 1.096 1.107 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.489 2.657 -0.041 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.501 1.373 0.662 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.176 2.462 -0.573 1.00 0.31 H new ATOM 390 N GLY A 15 -12.664 5.716 1.450 1.00 0.33 N ATOM 391 CA GLY A 15 -12.834 7.113 1.802 1.00 0.39 C ATOM 392 C GLY A 15 -12.399 8.103 0.740 1.00 0.59 C ATOM 393 O GLY A 15 -12.064 9.244 1.061 1.00 1.36 O ATOM 0 H GLY A 15 -13.526 5.172 1.483 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -13.885 7.288 2.031 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.272 7.312 2.714 1.00 0.39 H new ATOM 397 N ALA A 16 -12.392 7.658 -0.513 1.00 0.46 N ATOM 398 CA ALA A 16 -12.129 8.514 -1.675 1.00 0.51 C ATOM 399 C ALA A 16 -10.670 8.953 -1.773 1.00 0.49 C ATOM 400 O ALA A 16 -10.246 9.464 -2.810 1.00 0.71 O ATOM 401 CB ALA A 16 -13.053 9.725 -1.687 1.00 0.71 C ATOM 0 H ALA A 16 -12.570 6.684 -0.757 1.00 0.46 H new ATOM 0 HA ALA A 16 -12.336 7.904 -2.555 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -12.835 10.341 -2.560 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -14.090 9.391 -1.729 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -12.897 10.311 -0.781 1.00 0.71 H new ATOM 407 N ASP A 17 -9.899 8.746 -0.713 1.00 0.45 N ATOM 408 CA ASP A 17 -8.481 9.079 -0.740 1.00 0.47 C ATOM 409 C ASP A 17 -7.767 8.082 -1.625 1.00 0.40 C ATOM 410 O ASP A 17 -6.844 8.425 -2.364 1.00 0.45 O ATOM 411 CB ASP A 17 -7.859 9.043 0.659 1.00 0.53 C ATOM 412 CG ASP A 17 -6.446 9.595 0.672 1.00 1.10 C ATOM 413 OD1 ASP A 17 -6.294 10.833 0.663 1.00 1.04 O ATOM 414 OD2 ASP A 17 -5.479 8.802 0.672 1.00 1.80 O ATOM 0 H ASP A 17 -10.228 8.353 0.169 1.00 0.45 H new ATOM 0 HA ASP A 17 -8.375 10.093 -1.126 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -8.479 9.620 1.345 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -7.850 8.016 1.024 1.00 0.53 H new ATOM 419 N ILE A 18 -8.239 6.843 -1.571 1.00 0.35 N ATOM 420 CA ILE A 18 -7.603 5.765 -2.298 1.00 0.35 C ATOM 421 C ILE A 18 -8.642 4.868 -2.954 1.00 0.31 C ATOM 422 O ILE A 18 -9.479 4.263 -2.280 1.00 0.30 O ATOM 423 CB ILE A 18 -6.679 4.925 -1.383 1.00 0.41 C ATOM 424 CG1 ILE A 18 -5.464 5.745 -0.938 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.226 3.652 -2.092 1.00 0.41 C ATOM 426 CD1 ILE A 18 -4.539 6.140 -2.072 1.00 0.61 C ATOM 0 H ILE A 18 -9.059 6.565 -1.031 1.00 0.35 H new ATOM 0 HA ILE A 18 -6.987 6.219 -3.074 1.00 0.35 H new ATOM 0 HB ILE A 18 -7.249 4.643 -0.498 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -5.812 6.647 -0.435 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -4.899 5.169 -0.205 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -5.578 3.078 -1.430 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.097 3.053 -2.356 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -5.679 3.915 -2.997 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -3.704 6.718 -1.676 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.160 5.243 -2.562 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -5.087 6.744 -2.795 1.00 0.61 H new ATOM 438 N GLU A 19 -8.608 4.840 -4.270 1.00 0.34 N ATOM 439 CA GLU A 19 -9.417 3.925 -5.058 1.00 0.35 C ATOM 440 C GLU A 19 -8.585 3.404 -6.224 1.00 0.36 C ATOM 441 O GLU A 19 -8.187 4.178 -7.094 1.00 0.44 O ATOM 442 CB GLU A 19 -10.681 4.629 -5.569 1.00 0.47 C ATOM 443 CG GLU A 19 -10.400 5.949 -6.272 1.00 1.35 C ATOM 444 CD GLU A 19 -11.632 6.554 -6.904 1.00 1.71 C ATOM 445 OE1 GLU A 19 -11.991 6.145 -8.028 1.00 2.27 O ATOM 446 OE2 GLU A 19 -12.252 7.439 -6.279 1.00 2.07 O ATOM 0 H GLU A 19 -8.016 5.454 -4.829 1.00 0.34 H new ATOM 0 HA GLU A 19 -9.730 3.087 -4.434 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -11.204 3.965 -6.257 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -11.351 4.810 -4.729 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -9.982 6.655 -5.554 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -9.644 5.791 -7.041 1.00 1.35 H new ATOM 453 N VAL A 20 -8.299 2.104 -6.235 1.00 0.36 N ATOM 454 CA VAL A 20 -7.425 1.530 -7.248 1.00 0.43 C ATOM 455 C VAL A 20 -7.143 0.060 -6.950 1.00 0.39 C ATOM 456 O VAL A 20 -7.170 -0.370 -5.794 1.00 0.36 O ATOM 457 CB VAL A 20 -6.078 2.299 -7.339 1.00 0.52 C ATOM 458 CG1 VAL A 20 -5.245 2.114 -6.079 1.00 0.52 C ATOM 459 CG2 VAL A 20 -5.293 1.883 -8.571 1.00 0.67 C ATOM 0 H VAL A 20 -8.659 1.433 -5.556 1.00 0.36 H new ATOM 0 HA VAL A 20 -7.943 1.615 -8.203 1.00 0.43 H new ATOM 0 HB VAL A 20 -6.313 3.360 -7.429 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -4.310 2.665 -6.177 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -5.799 2.489 -5.218 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -5.029 1.055 -5.938 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -4.355 2.437 -8.609 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -5.082 0.815 -8.524 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -5.878 2.098 -9.465 1.00 0.67 H new ATOM 469 N LYS A 21 -6.933 -0.711 -8.005 1.00 0.44 N ATOM 470 CA LYS A 21 -6.443 -2.064 -7.893 1.00 0.44 C ATOM 471 C LYS A 21 -5.307 -2.269 -8.880 1.00 0.46 C ATOM 472 O LYS A 21 -5.528 -2.488 -10.073 1.00 0.57 O ATOM 473 CB LYS A 21 -7.566 -3.073 -8.142 1.00 0.55 C ATOM 474 CG LYS A 21 -8.459 -2.720 -9.319 1.00 1.51 C ATOM 475 CD LYS A 21 -9.368 -3.882 -9.686 1.00 2.23 C ATOM 476 CE LYS A 21 -10.048 -3.673 -11.030 1.00 3.01 C ATOM 477 NZ LYS A 21 -11.072 -2.598 -10.986 1.00 3.67 N ATOM 0 H LYS A 21 -7.100 -0.409 -8.965 1.00 0.44 H new ATOM 0 HA LYS A 21 -6.073 -2.227 -6.881 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -7.127 -4.056 -8.313 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -8.178 -3.150 -7.244 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -9.062 -1.846 -9.072 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -7.844 -2.450 -10.178 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -8.785 -4.803 -9.714 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -10.126 -4.008 -8.912 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -9.297 -3.425 -11.779 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -10.517 -4.605 -11.346 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -11.507 -2.494 -11.925 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -11.805 -2.845 -10.291 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -10.622 -1.701 -10.711 1.00 3.67 H new ATOM 491 N VAL A 22 -4.088 -2.169 -8.392 1.00 0.40 N ATOM 492 CA VAL A 22 -2.934 -2.460 -9.219 1.00 0.42 C ATOM 493 C VAL A 22 -2.435 -3.841 -8.866 1.00 0.38 C ATOM 494 O VAL A 22 -1.840 -4.042 -7.814 1.00 0.39 O ATOM 495 CB VAL A 22 -1.800 -1.432 -9.022 1.00 0.54 C ATOM 496 CG1 VAL A 22 -0.633 -1.731 -9.952 1.00 1.32 C ATOM 497 CG2 VAL A 22 -2.305 -0.015 -9.243 1.00 0.82 C ATOM 0 H VAL A 22 -3.871 -1.891 -7.435 1.00 0.40 H new ATOM 0 HA VAL A 22 -3.236 -2.407 -10.265 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.451 -1.513 -7.993 1.00 0.54 H new ATOM 0 HG11 VAL A 22 0.155 -0.994 -9.796 1.00 1.32 H new ATOM 0 HG12 VAL A 22 -0.245 -2.727 -9.740 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -0.972 -1.686 -10.987 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -1.486 0.690 -9.098 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -2.690 0.080 -10.258 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -3.101 0.203 -8.531 1.00 0.82 H new ATOM 507 N ILE A 23 -2.677 -4.786 -9.744 1.00 0.39 N ATOM 508 CA ILE A 23 -2.393 -6.169 -9.443 1.00 0.38 C ATOM 509 C ILE A 23 -0.987 -6.531 -9.882 1.00 0.41 C ATOM 510 O ILE A 23 -0.593 -6.294 -11.023 1.00 0.50 O ATOM 511 CB ILE A 23 -3.428 -7.098 -10.103 1.00 0.45 C ATOM 512 CG1 ILE A 23 -4.835 -6.725 -9.618 1.00 0.51 C ATOM 513 CG2 ILE A 23 -3.125 -8.557 -9.785 1.00 0.48 C ATOM 514 CD1 ILE A 23 -5.944 -7.428 -10.365 1.00 1.39 C ATOM 0 H ILE A 23 -3.069 -4.623 -10.671 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.460 -6.304 -8.363 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.376 -6.972 -11.184 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -4.918 -6.961 -8.557 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -4.969 -5.648 -9.716 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -3.869 -9.195 -10.262 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -2.134 -8.813 -10.160 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.155 -8.708 -8.706 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -6.908 -7.113 -9.966 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -5.889 -7.173 -11.423 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -5.836 -8.506 -10.246 1.00 1.39 H new ATOM 526 N ALA A 24 -0.235 -7.091 -8.959 1.00 0.38 N ATOM 527 CA ALA A 24 1.143 -7.449 -9.211 1.00 0.45 C ATOM 528 C ALA A 24 1.379 -8.912 -8.882 1.00 0.41 C ATOM 529 O ALA A 24 0.495 -9.588 -8.344 1.00 0.39 O ATOM 530 CB ALA A 24 2.075 -6.560 -8.400 1.00 0.55 C ATOM 0 H ALA A 24 -0.560 -7.310 -8.017 1.00 0.38 H new ATOM 0 HA ALA A 24 1.355 -7.298 -10.269 1.00 0.45 H new ATOM 0 HB1 ALA A 24 3.109 -6.840 -8.599 1.00 0.55 H new ATOM 0 HB2 ALA A 24 1.921 -5.518 -8.681 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.863 -6.684 -7.338 1.00 0.55 H new ATOM 536 N VAL A 25 2.569 -9.392 -9.189 1.00 0.56 N ATOM 537 CA VAL A 25 2.891 -10.793 -9.026 1.00 0.60 C ATOM 538 C VAL A 25 3.488 -11.083 -7.655 1.00 0.56 C ATOM 539 O VAL A 25 4.484 -10.488 -7.244 1.00 0.78 O ATOM 540 CB VAL A 25 3.852 -11.279 -10.125 1.00 0.91 C ATOM 541 CG1 VAL A 25 3.102 -11.476 -11.433 1.00 1.48 C ATOM 542 CG2 VAL A 25 5.010 -10.305 -10.314 1.00 1.67 C ATOM 0 H VAL A 25 3.333 -8.825 -9.556 1.00 0.56 H new ATOM 0 HA VAL A 25 1.952 -11.340 -9.113 1.00 0.60 H new ATOM 0 HB VAL A 25 4.268 -12.237 -9.812 1.00 0.91 H new ATOM 0 HG11 VAL A 25 3.795 -11.820 -12.201 1.00 1.48 H new ATOM 0 HG12 VAL A 25 2.317 -12.219 -11.294 1.00 1.48 H new ATOM 0 HG13 VAL A 25 2.657 -10.531 -11.743 1.00 1.48 H new ATOM 0 HG21 VAL A 25 5.672 -10.675 -11.097 1.00 1.67 H new ATOM 0 HG22 VAL A 25 4.621 -9.328 -10.600 1.00 1.67 H new ATOM 0 HG23 VAL A 25 5.566 -10.215 -9.381 1.00 1.67 H new ATOM 552 N GLU A 26 2.837 -11.990 -6.951 1.00 0.43 N ATOM 553 CA GLU A 26 3.304 -12.481 -5.664 1.00 0.48 C ATOM 554 C GLU A 26 3.869 -13.888 -5.864 1.00 0.53 C ATOM 555 O GLU A 26 3.634 -14.807 -5.074 1.00 0.68 O ATOM 556 CB GLU A 26 2.122 -12.497 -4.686 1.00 0.51 C ATOM 557 CG GLU A 26 2.468 -12.855 -3.248 1.00 0.74 C ATOM 558 CD GLU A 26 3.299 -11.809 -2.547 1.00 1.01 C ATOM 559 OE1 GLU A 26 4.504 -11.685 -2.847 1.00 1.50 O ATOM 560 OE2 GLU A 26 2.745 -11.110 -1.678 1.00 1.85 O ATOM 0 H GLU A 26 1.960 -12.412 -7.258 1.00 0.43 H new ATOM 0 HA GLU A 26 4.085 -11.840 -5.255 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.652 -11.513 -4.694 1.00 0.51 H new ATOM 0 HB3 GLU A 26 1.380 -13.208 -5.051 1.00 0.51 H new ATOM 0 HG2 GLU A 26 1.545 -13.008 -2.689 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.008 -13.802 -3.238 1.00 0.74 H new ATOM 567 N GLY A 27 4.608 -14.055 -6.950 1.00 0.54 N ATOM 568 CA GLY A 27 5.067 -15.370 -7.336 1.00 0.60 C ATOM 569 C GLY A 27 3.974 -16.148 -8.034 1.00 0.69 C ATOM 570 O GLY A 27 3.995 -16.311 -9.255 1.00 0.80 O ATOM 0 H GLY A 27 4.898 -13.300 -7.572 1.00 0.54 H new ATOM 0 HA2 GLY A 27 5.930 -15.278 -7.996 1.00 0.60 H new ATOM 0 HA3 GLY A 27 5.398 -15.916 -6.453 1.00 0.60 H new ATOM 574 N ASP A 28 3.003 -16.606 -7.254 1.00 0.75 N ATOM 575 CA ASP A 28 1.865 -17.345 -7.788 1.00 0.93 C ATOM 576 C ASP A 28 0.564 -16.812 -7.197 1.00 0.85 C ATOM 577 O ASP A 28 -0.510 -17.377 -7.401 1.00 1.07 O ATOM 578 CB ASP A 28 2.004 -18.839 -7.480 1.00 1.21 C ATOM 579 CG ASP A 28 1.858 -19.151 -6.002 1.00 1.64 C ATOM 580 OD1 ASP A 28 2.775 -18.811 -5.226 1.00 2.21 O ATOM 581 OD2 ASP A 28 0.819 -19.724 -5.607 1.00 2.13 O ATOM 0 H ASP A 28 2.981 -16.478 -6.242 1.00 0.75 H new ATOM 0 HA ASP A 28 1.844 -17.210 -8.869 1.00 0.93 H new ATOM 0 HB2 ASP A 28 1.250 -19.392 -8.040 1.00 1.21 H new ATOM 0 HB3 ASP A 28 2.977 -19.188 -7.826 1.00 1.21 H new ATOM 586 N GLN A 29 0.674 -15.707 -6.487 1.00 0.61 N ATOM 587 CA GLN A 29 -0.462 -15.088 -5.827 1.00 0.54 C ATOM 588 C GLN A 29 -0.715 -13.725 -6.442 1.00 0.41 C ATOM 589 O GLN A 29 0.190 -13.123 -7.023 1.00 0.38 O ATOM 590 CB GLN A 29 -0.170 -14.970 -4.329 1.00 0.60 C ATOM 591 CG GLN A 29 -1.209 -14.214 -3.507 1.00 0.62 C ATOM 592 CD GLN A 29 -0.971 -14.374 -2.021 1.00 0.73 C ATOM 593 OE1 GLN A 29 -1.553 -15.241 -1.374 1.00 1.01 O ATOM 594 NE2 GLN A 29 -0.099 -13.551 -1.473 1.00 0.74 N ATOM 0 H GLN A 29 1.555 -15.211 -6.350 1.00 0.61 H new ATOM 0 HA GLN A 29 -1.356 -15.698 -5.959 1.00 0.54 H new ATOM 0 HB2 GLN A 29 -0.070 -15.974 -3.918 1.00 0.60 H new ATOM 0 HB3 GLN A 29 0.794 -14.476 -4.204 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -1.180 -13.156 -3.768 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -2.206 -14.577 -3.757 1.00 0.62 H new ATOM 0 HE21 GLN A 29 0.364 -12.844 -2.044 1.00 0.74 H new ATOM 0 HE22 GLN A 29 0.113 -13.621 -0.478 1.00 0.74 H new ATOM 603 N VAL A 30 -1.938 -13.244 -6.330 1.00 0.37 N ATOM 604 CA VAL A 30 -2.279 -11.951 -6.872 1.00 0.31 C ATOM 605 C VAL A 30 -2.571 -10.972 -5.753 1.00 0.24 C ATOM 606 O VAL A 30 -3.346 -11.246 -4.831 1.00 0.28 O ATOM 607 CB VAL A 30 -3.476 -12.014 -7.849 1.00 0.42 C ATOM 608 CG1 VAL A 30 -3.103 -12.771 -9.115 1.00 1.08 C ATOM 609 CG2 VAL A 30 -4.683 -12.658 -7.184 1.00 0.98 C ATOM 0 H VAL A 30 -2.707 -13.730 -5.869 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.416 -11.607 -7.442 1.00 0.31 H new ATOM 0 HB VAL A 30 -3.738 -10.992 -8.124 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -3.961 -12.802 -9.787 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -2.273 -12.266 -9.610 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -2.807 -13.788 -8.857 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -5.513 -12.691 -7.890 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -4.430 -13.672 -6.873 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -4.973 -12.073 -6.311 1.00 0.98 H new ATOM 619 N LYS A 31 -1.893 -9.857 -5.795 1.00 0.20 N ATOM 620 CA LYS A 31 -2.066 -8.846 -4.789 1.00 0.21 C ATOM 621 C LYS A 31 -2.154 -7.469 -5.448 1.00 0.22 C ATOM 622 O LYS A 31 -1.559 -7.246 -6.503 1.00 0.25 O ATOM 623 CB LYS A 31 -0.909 -8.950 -3.797 1.00 0.31 C ATOM 624 CG LYS A 31 0.383 -8.348 -4.302 1.00 0.38 C ATOM 625 CD LYS A 31 1.562 -8.729 -3.422 1.00 0.55 C ATOM 626 CE LYS A 31 1.327 -8.349 -1.969 1.00 0.64 C ATOM 627 NZ LYS A 31 2.522 -8.634 -1.126 1.00 0.91 N ATOM 0 H LYS A 31 -1.213 -9.626 -6.519 1.00 0.20 H new ATOM 0 HA LYS A 31 -2.997 -8.992 -4.242 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -1.192 -8.453 -2.869 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -0.741 -10.000 -3.558 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.567 -8.684 -5.322 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.290 -7.263 -4.336 1.00 0.38 H new ATOM 0 HD2 LYS A 31 1.737 -9.802 -3.493 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.462 -8.234 -3.786 1.00 0.55 H new ATOM 0 HE2 LYS A 31 1.081 -7.289 -1.905 1.00 0.64 H new ATOM 0 HE3 LYS A 31 0.469 -8.900 -1.583 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 2.302 -8.426 -0.131 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 2.783 -9.636 -1.221 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 3.316 -8.039 -1.437 1.00 0.91 H new ATOM 641 N LEU A 32 -2.906 -6.563 -4.845 1.00 0.27 N ATOM 642 CA LEU A 32 -3.060 -5.215 -5.383 1.00 0.30 C ATOM 643 C LEU A 32 -2.114 -4.256 -4.681 1.00 0.29 C ATOM 644 O LEU A 32 -1.582 -4.573 -3.630 1.00 0.33 O ATOM 645 CB LEU A 32 -4.498 -4.721 -5.230 1.00 0.43 C ATOM 646 CG LEU A 32 -5.063 -4.757 -3.803 1.00 0.53 C ATOM 647 CD1 LEU A 32 -4.901 -3.406 -3.121 1.00 0.57 C ATOM 648 CD2 LEU A 32 -6.522 -5.178 -3.822 1.00 0.75 C ATOM 0 H LEU A 32 -3.421 -6.734 -3.981 1.00 0.27 H new ATOM 0 HA LEU A 32 -2.817 -5.250 -6.445 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -4.552 -3.696 -5.597 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -5.141 -5.324 -5.871 1.00 0.43 H new ATOM 0 HG LEU A 32 -4.499 -5.493 -3.230 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -5.309 -3.457 -2.111 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -3.843 -3.147 -3.073 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -5.435 -2.645 -3.690 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -6.908 -5.199 -2.803 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -7.098 -4.467 -4.414 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -6.608 -6.171 -4.263 1.00 0.75 H new ATOM 660 N GLY A 33 -1.905 -3.090 -5.260 1.00 0.29 N ATOM 661 CA GLY A 33 -1.051 -2.108 -4.634 1.00 0.29 C ATOM 662 C GLY A 33 -1.619 -0.716 -4.749 1.00 0.30 C ATOM 663 O GLY A 33 -2.054 -0.311 -5.827 1.00 0.41 O ATOM 0 H GLY A 33 -2.310 -2.804 -6.151 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -0.918 -2.360 -3.582 1.00 0.29 H new ATOM 0 HA3 GLY A 33 -0.064 -2.137 -5.096 1.00 0.29 H new ATOM 667 N ILE A 34 -1.641 0.013 -3.643 1.00 0.26 N ATOM 668 CA ILE A 34 -2.121 1.383 -3.668 1.00 0.30 C ATOM 669 C ILE A 34 -0.941 2.347 -3.747 1.00 0.29 C ATOM 670 O ILE A 34 -0.019 2.304 -2.928 1.00 0.27 O ATOM 671 CB ILE A 34 -3.022 1.736 -2.456 1.00 0.34 C ATOM 672 CG1 ILE A 34 -2.210 1.878 -1.166 1.00 0.35 C ATOM 673 CG2 ILE A 34 -4.099 0.676 -2.288 1.00 0.36 C ATOM 674 CD1 ILE A 34 -2.758 2.933 -0.230 1.00 1.16 C ATOM 0 H ILE A 34 -1.335 -0.318 -2.728 1.00 0.26 H new ATOM 0 HA ILE A 34 -2.744 1.483 -4.557 1.00 0.30 H new ATOM 0 HB ILE A 34 -3.489 2.700 -2.655 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -2.190 0.918 -0.650 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -1.179 2.126 -1.419 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.729 0.929 -1.435 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -4.710 0.632 -3.190 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -3.632 -0.294 -2.118 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -2.137 2.983 0.665 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.753 3.901 -0.730 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -3.779 2.675 0.051 1.00 1.16 H new ATOM 686 N ASP A 35 -0.950 3.187 -4.759 1.00 0.36 N ATOM 687 CA ASP A 35 0.082 4.190 -4.912 1.00 0.37 C ATOM 688 C ASP A 35 -0.537 5.575 -4.887 1.00 0.38 C ATOM 689 O ASP A 35 -1.608 5.799 -5.453 1.00 0.51 O ATOM 690 CB ASP A 35 0.872 3.973 -6.203 1.00 0.53 C ATOM 691 CG ASP A 35 1.839 5.105 -6.488 1.00 1.15 C ATOM 692 OD1 ASP A 35 2.840 5.229 -5.766 1.00 1.94 O ATOM 693 OD2 ASP A 35 1.600 5.869 -7.448 1.00 1.40 O ATOM 0 H ASP A 35 -1.662 3.196 -5.490 1.00 0.36 H new ATOM 0 HA ASP A 35 0.779 4.100 -4.079 1.00 0.37 H new ATOM 0 HB2 ASP A 35 1.425 3.036 -6.134 1.00 0.53 H new ATOM 0 HB3 ASP A 35 0.178 3.873 -7.038 1.00 0.53 H new ATOM 698 N ALA A 36 0.134 6.493 -4.216 1.00 0.34 N ATOM 699 CA ALA A 36 -0.388 7.831 -4.012 1.00 0.42 C ATOM 700 C ALA A 36 0.705 8.865 -4.230 1.00 0.46 C ATOM 701 O ALA A 36 1.884 8.560 -4.050 1.00 0.49 O ATOM 702 CB ALA A 36 -0.971 7.956 -2.612 1.00 0.48 C ATOM 0 H ALA A 36 1.051 6.333 -3.799 1.00 0.34 H new ATOM 0 HA ALA A 36 -1.181 8.014 -4.737 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -1.360 8.964 -2.469 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.778 7.234 -2.488 1.00 0.48 H new ATOM 0 HB3 ALA A 36 -0.193 7.759 -1.875 1.00 0.48 H new ATOM 708 N PRO A 37 0.322 10.106 -4.600 1.00 0.54 N ATOM 709 CA PRO A 37 1.266 11.208 -4.882 1.00 0.63 C ATOM 710 C PRO A 37 2.003 11.702 -3.633 1.00 0.61 C ATOM 711 O PRO A 37 2.391 12.867 -3.547 1.00 0.65 O ATOM 712 CB PRO A 37 0.371 12.326 -5.440 1.00 0.71 C ATOM 713 CG PRO A 37 -0.941 11.683 -5.742 1.00 0.77 C ATOM 714 CD PRO A 37 -1.072 10.531 -4.795 1.00 0.62 C ATOM 0 HA PRO A 37 2.052 10.885 -5.565 1.00 0.63 H new ATOM 0 HB2 PRO A 37 0.254 13.132 -4.715 1.00 0.71 H new ATOM 0 HB3 PRO A 37 0.807 12.765 -6.337 1.00 0.71 H new ATOM 0 HG2 PRO A 37 -1.760 12.390 -5.610 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -0.978 11.342 -6.777 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -1.538 10.831 -3.856 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -1.683 9.731 -5.213 1.00 0.62 H new ATOM 722 N LYS A 38 2.193 10.796 -2.682 1.00 0.59 N ATOM 723 CA LYS A 38 2.936 11.058 -1.455 1.00 0.63 C ATOM 724 C LYS A 38 2.331 12.215 -0.647 1.00 0.68 C ATOM 725 O LYS A 38 3.027 12.951 0.047 1.00 1.12 O ATOM 726 CB LYS A 38 4.414 11.290 -1.777 1.00 0.73 C ATOM 727 CG LYS A 38 5.308 11.329 -0.561 1.00 1.19 C ATOM 728 CD LYS A 38 5.061 10.145 0.356 1.00 0.90 C ATOM 729 CE LYS A 38 6.155 10.069 1.394 1.00 0.92 C ATOM 730 NZ LYS A 38 7.141 8.994 1.114 1.00 1.86 N ATOM 0 H LYS A 38 1.830 9.845 -2.742 1.00 0.59 H new ATOM 0 HA LYS A 38 2.860 10.177 -0.817 1.00 0.63 H new ATOM 0 HB2 LYS A 38 4.759 10.499 -2.444 1.00 0.73 H new ATOM 0 HB3 LYS A 38 4.514 12.230 -2.319 1.00 0.73 H new ATOM 0 HG2 LYS A 38 6.351 11.333 -0.876 1.00 1.19 H new ATOM 0 HG3 LYS A 38 5.137 12.256 -0.013 1.00 1.19 H new ATOM 0 HD2 LYS A 38 4.091 10.246 0.843 1.00 0.90 H new ATOM 0 HD3 LYS A 38 5.032 9.223 -0.224 1.00 0.90 H new ATOM 0 HE2 LYS A 38 6.673 11.027 1.440 1.00 0.92 H new ATOM 0 HE3 LYS A 38 5.709 9.900 2.374 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 8.011 9.171 1.656 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 6.741 8.075 1.391 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 7.363 8.983 0.098 1.00 1.86 H new ATOM 744 N HIS A 39 1.020 12.356 -0.737 1.00 0.67 N ATOM 745 CA HIS A 39 0.280 13.189 0.206 1.00 0.67 C ATOM 746 C HIS A 39 0.177 12.431 1.541 1.00 0.62 C ATOM 747 O HIS A 39 0.969 11.522 1.808 1.00 0.70 O ATOM 748 CB HIS A 39 -1.124 13.494 -0.359 1.00 0.69 C ATOM 749 CG HIS A 39 -2.054 12.315 -0.321 1.00 0.60 C ATOM 750 ND1 HIS A 39 -1.596 11.026 -0.205 1.00 0.57 N ATOM 751 CD2 HIS A 39 -3.406 12.232 -0.312 1.00 0.59 C ATOM 752 CE1 HIS A 39 -2.608 10.208 -0.118 1.00 0.55 C ATOM 753 NE2 HIS A 39 -3.727 10.903 -0.180 1.00 0.54 N ATOM 0 H HIS A 39 0.444 11.908 -1.450 1.00 0.67 H new ATOM 0 HA HIS A 39 0.794 14.137 0.364 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -1.565 14.313 0.209 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -1.026 13.836 -1.389 1.00 0.69 H new ATOM 0 HD2 HIS A 39 -4.100 13.055 -0.393 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -2.541 9.135 -0.012 1.00 0.55 H new ATOM 0 HE2 HIS A 39 -4.671 10.519 -0.137 1.00 0.54 H new ATOM 762 N ILE A 40 -0.815 12.757 2.346 1.00 0.63 N ATOM 763 CA ILE A 40 -1.078 12.024 3.567 1.00 0.64 C ATOM 764 C ILE A 40 -2.456 11.409 3.486 1.00 0.44 C ATOM 765 O ILE A 40 -3.332 11.915 2.783 1.00 0.44 O ATOM 766 CB ILE A 40 -1.002 12.906 4.831 1.00 0.85 C ATOM 767 CG1 ILE A 40 -2.098 13.984 4.792 1.00 0.90 C ATOM 768 CG2 ILE A 40 0.382 13.525 4.979 1.00 1.06 C ATOM 769 CD1 ILE A 40 -1.744 15.223 3.989 1.00 1.02 C ATOM 0 H ILE A 40 -1.456 13.531 2.174 1.00 0.63 H new ATOM 0 HA ILE A 40 -0.304 11.262 3.655 1.00 0.64 H new ATOM 0 HB ILE A 40 -1.174 12.279 5.706 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -3.005 13.545 4.376 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -2.329 14.284 5.814 1.00 0.90 H new ATOM 0 HG21 ILE A 40 0.410 14.142 5.877 1.00 1.06 H new ATOM 0 HG22 ILE A 40 1.128 12.734 5.058 1.00 1.06 H new ATOM 0 HG23 ILE A 40 0.600 14.142 4.107 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -2.576 15.926 4.019 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -0.857 15.692 4.416 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -1.544 14.942 2.955 1.00 1.02 H new ATOM 781 N ASP A 41 -2.636 10.319 4.188 1.00 0.43 N ATOM 782 CA ASP A 41 -3.874 9.585 4.142 1.00 0.34 C ATOM 783 C ASP A 41 -4.883 10.117 5.146 1.00 0.31 C ATOM 784 O ASP A 41 -4.637 10.152 6.354 1.00 0.38 O ATOM 785 CB ASP A 41 -3.610 8.095 4.346 1.00 0.54 C ATOM 786 CG ASP A 41 -2.703 7.769 5.512 1.00 0.90 C ATOM 787 OD1 ASP A 41 -1.669 8.449 5.643 1.00 1.36 O ATOM 788 OD2 ASP A 41 -3.035 6.875 6.320 1.00 1.05 O ATOM 0 H ASP A 41 -1.931 9.917 4.805 1.00 0.43 H new ATOM 0 HA ASP A 41 -4.315 9.724 3.155 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -4.563 7.587 4.492 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -3.169 7.690 3.435 1.00 0.54 H new ATOM 793 N ILE A 42 -6.012 10.559 4.620 1.00 0.28 N ATOM 794 CA ILE A 42 -7.099 11.077 5.431 1.00 0.30 C ATOM 795 C ILE A 42 -7.898 9.919 6.006 1.00 0.29 C ATOM 796 O ILE A 42 -7.985 8.867 5.386 1.00 0.31 O ATOM 797 CB ILE A 42 -8.037 11.969 4.589 1.00 0.38 C ATOM 798 CG1 ILE A 42 -7.210 12.907 3.708 1.00 0.41 C ATOM 799 CG2 ILE A 42 -8.972 12.762 5.490 1.00 0.47 C ATOM 800 CD1 ILE A 42 -8.041 13.833 2.842 1.00 1.28 C ATOM 0 H ILE A 42 -6.201 10.569 3.618 1.00 0.28 H new ATOM 0 HA ILE A 42 -6.673 11.677 6.235 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.647 11.333 3.947 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -6.560 13.508 4.345 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -6.563 12.309 3.066 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -9.625 13.385 4.879 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.576 12.075 6.082 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -8.386 13.396 6.155 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -7.381 14.465 2.248 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -8.672 13.242 2.178 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -8.669 14.459 3.476 1.00 1.28 H new ATOM 812 N HIS A 43 -8.440 10.086 7.200 1.00 0.31 N ATOM 813 CA HIS A 43 -9.275 9.058 7.812 1.00 0.33 C ATOM 814 C HIS A 43 -10.440 9.716 8.531 1.00 0.45 C ATOM 815 O HIS A 43 -10.457 10.934 8.710 1.00 0.52 O ATOM 816 CB HIS A 43 -8.501 8.188 8.806 1.00 0.30 C ATOM 817 CG HIS A 43 -7.094 7.882 8.400 1.00 0.27 C ATOM 818 ND1 HIS A 43 -6.004 8.294 9.129 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.599 7.198 7.343 1.00 0.23 C ATOM 820 CE1 HIS A 43 -4.904 7.880 8.538 1.00 0.38 C ATOM 821 NE2 HIS A 43 -5.235 7.208 7.460 1.00 0.28 N ATOM 0 H HIS A 43 -8.319 10.924 7.769 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.629 8.409 7.011 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.485 8.690 9.773 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -9.038 7.250 8.943 1.00 0.30 H new ATOM 0 HD2 HIS A 43 -7.172 6.732 6.555 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -3.897 8.063 8.882 1.00 0.38 H new ATOM 0 HE2 HIS A 43 -4.582 6.765 6.814 1.00 0.28 H new ATOM 830 N ARG A 44 -11.415 8.924 8.930 1.00 0.52 N ATOM 831 CA ARG A 44 -12.579 9.470 9.611 1.00 0.70 C ATOM 832 C ARG A 44 -12.340 9.532 11.116 1.00 0.87 C ATOM 833 O ARG A 44 -11.750 10.491 11.616 1.00 1.74 O ATOM 834 CB ARG A 44 -13.833 8.660 9.292 1.00 0.99 C ATOM 835 CG ARG A 44 -14.182 8.649 7.814 1.00 1.38 C ATOM 836 CD ARG A 44 -15.595 8.145 7.584 1.00 1.75 C ATOM 837 NE ARG A 44 -16.579 9.005 8.242 1.00 2.71 N ATOM 838 CZ ARG A 44 -17.898 8.891 8.091 1.00 3.43 C ATOM 839 NH1 ARG A 44 -18.407 7.957 7.296 1.00 3.41 N ATOM 840 NH2 ARG A 44 -18.709 9.713 8.743 1.00 4.52 N ATOM 0 H ARG A 44 -11.429 7.913 8.798 1.00 0.52 H new ATOM 0 HA ARG A 44 -12.738 10.485 9.248 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -13.691 7.634 9.632 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -14.673 9.068 9.853 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -14.082 9.655 7.407 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -13.476 8.016 7.276 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -15.800 8.106 6.514 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -15.687 7.127 7.963 1.00 1.75 H new ATOM 0 HE ARG A 44 -16.232 9.741 8.857 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -17.787 7.320 6.795 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -19.418 7.876 7.186 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -18.323 10.430 9.358 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -19.719 9.629 8.630 1.00 4.52 H new ATOM 854 N LYS A 45 -12.777 8.507 11.829 1.00 0.90 N ATOM 855 CA LYS A 45 -12.537 8.417 13.267 1.00 0.97 C ATOM 856 C LYS A 45 -11.610 7.243 13.540 1.00 1.10 C ATOM 857 O LYS A 45 -10.901 7.199 14.542 1.00 2.07 O ATOM 858 CB LYS A 45 -13.852 8.257 14.031 1.00 1.13 C ATOM 859 CG LYS A 45 -14.806 9.424 13.836 1.00 1.58 C ATOM 860 CD LYS A 45 -16.070 9.263 14.660 1.00 2.14 C ATOM 861 CE LYS A 45 -17.031 10.419 14.435 1.00 2.99 C ATOM 862 NZ LYS A 45 -17.606 10.415 13.062 1.00 3.41 N ATOM 0 H LYS A 45 -13.300 7.723 11.439 1.00 0.90 H new ATOM 0 HA LYS A 45 -12.068 9.339 13.612 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -14.342 7.338 13.709 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -13.636 8.147 15.094 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -14.307 10.352 14.114 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -15.068 9.507 12.781 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -16.560 8.325 14.398 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -15.812 9.203 15.717 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -17.839 10.365 15.165 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -16.510 11.361 14.606 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -18.376 11.112 13.006 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -16.865 10.662 12.375 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -17.979 9.469 12.845 1.00 3.41 H new ATOM 876 N GLU A 46 -11.645 6.295 12.624 1.00 0.79 N ATOM 877 CA GLU A 46 -10.703 5.200 12.582 1.00 0.83 C ATOM 878 C GLU A 46 -9.869 5.374 11.323 1.00 0.92 C ATOM 879 O GLU A 46 -10.130 6.290 10.539 1.00 1.78 O ATOM 880 CB GLU A 46 -11.443 3.852 12.542 1.00 0.95 C ATOM 881 CG GLU A 46 -12.213 3.593 11.243 1.00 1.87 C ATOM 882 CD GLU A 46 -13.428 4.488 11.062 1.00 2.53 C ATOM 883 OE1 GLU A 46 -13.258 5.657 10.663 1.00 3.10 O ATOM 884 OE2 GLU A 46 -14.561 4.031 11.318 1.00 2.94 O ATOM 0 H GLU A 46 -12.340 6.266 11.878 1.00 0.79 H new ATOM 0 HA GLU A 46 -10.073 5.204 13.472 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -10.720 3.050 12.688 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -12.140 3.809 13.379 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -11.540 3.735 10.398 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -12.534 2.552 11.223 1.00 1.87 H new ATOM 891 N ILE A 47 -8.884 4.528 11.095 1.00 0.52 N ATOM 892 CA ILE A 47 -8.181 4.602 9.833 1.00 0.42 C ATOM 893 C ILE A 47 -8.812 3.642 8.843 1.00 0.37 C ATOM 894 O ILE A 47 -8.918 2.442 9.086 1.00 0.40 O ATOM 895 CB ILE A 47 -6.666 4.348 9.929 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.358 2.906 10.338 1.00 0.53 C ATOM 897 CG2 ILE A 47 -6.030 5.324 10.910 1.00 0.52 C ATOM 898 CD1 ILE A 47 -4.894 2.540 10.219 1.00 0.61 C ATOM 0 H ILE A 47 -8.562 3.807 11.741 1.00 0.52 H new ATOM 0 HA ILE A 47 -8.281 5.632 9.491 1.00 0.42 H new ATOM 0 HB ILE A 47 -6.240 4.507 8.939 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -6.679 2.753 11.368 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -6.945 2.228 9.718 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -4.958 5.134 10.969 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -6.199 6.345 10.569 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -6.477 5.192 11.896 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -4.752 1.504 10.526 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.572 2.660 9.185 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -4.302 3.193 10.861 1.00 0.61 H new ATOM 910 N TYR A 48 -9.270 4.189 7.739 1.00 0.32 N ATOM 911 CA TYR A 48 -9.979 3.409 6.750 1.00 0.30 C ATOM 912 C TYR A 48 -9.029 2.830 5.703 1.00 0.29 C ATOM 913 O TYR A 48 -9.418 2.019 4.876 1.00 0.30 O ATOM 914 CB TYR A 48 -11.099 4.260 6.133 1.00 0.29 C ATOM 915 CG TYR A 48 -10.669 5.470 5.327 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.704 5.387 4.336 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.288 6.692 5.534 1.00 0.32 C ATOM 918 CE1 TYR A 48 -9.365 6.486 3.576 1.00 0.23 C ATOM 919 CE2 TYR A 48 -10.952 7.797 4.785 1.00 0.33 C ATOM 920 CZ TYR A 48 -9.994 7.689 3.805 1.00 0.29 C ATOM 921 OH TYR A 48 -9.666 8.790 3.055 1.00 0.31 O ATOM 0 H TYR A 48 -9.163 5.176 7.503 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.440 2.549 7.235 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.699 3.617 5.488 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.750 4.601 6.938 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -9.209 4.444 4.156 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.048 6.779 6.297 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.612 6.404 2.807 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -11.439 8.744 4.966 1.00 0.33 H new ATOM 0 HH TYR A 48 -10.391 8.984 2.425 1.00 0.31 H new ATOM 931 N LEU A 49 -7.774 3.245 5.767 1.00 0.29 N ATOM 932 CA LEU A 49 -6.795 2.914 4.746 1.00 0.29 C ATOM 933 C LEU A 49 -5.849 1.845 5.239 1.00 0.30 C ATOM 934 O LEU A 49 -5.927 0.701 4.804 1.00 0.36 O ATOM 935 CB LEU A 49 -6.020 4.169 4.360 1.00 0.36 C ATOM 936 CG LEU A 49 -6.256 4.658 2.937 1.00 0.40 C ATOM 937 CD1 LEU A 49 -5.947 6.137 2.824 1.00 0.60 C ATOM 938 CD2 LEU A 49 -5.407 3.858 1.965 1.00 0.67 C ATOM 0 H LEU A 49 -7.407 3.819 6.526 1.00 0.29 H new ATOM 0 HA LEU A 49 -7.315 2.527 3.870 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -6.285 4.969 5.052 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -4.955 3.975 4.490 1.00 0.36 H new ATOM 0 HG LEU A 49 -7.306 4.511 2.686 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -6.122 6.468 1.800 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -6.592 6.696 3.501 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -4.904 6.312 3.089 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -5.582 4.215 0.950 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -4.353 3.981 2.216 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -5.675 2.803 2.030 1.00 0.67 H new ATOM 950 N THR A 50 -4.943 2.236 6.128 1.00 0.31 N ATOM 951 CA THR A 50 -3.984 1.309 6.715 1.00 0.36 C ATOM 952 C THR A 50 -2.861 0.970 5.733 1.00 0.41 C ATOM 953 O THR A 50 -1.713 0.841 6.123 1.00 0.75 O ATOM 954 CB THR A 50 -4.688 0.020 7.197 1.00 0.41 C ATOM 955 OG1 THR A 50 -5.552 0.309 8.302 1.00 0.94 O ATOM 956 CG2 THR A 50 -3.692 -1.063 7.588 1.00 0.93 C ATOM 0 H THR A 50 -4.853 3.196 6.460 1.00 0.31 H new ATOM 0 HA THR A 50 -3.537 1.803 7.578 1.00 0.36 H new ATOM 0 HB THR A 50 -5.278 -0.358 6.362 1.00 0.41 H new ATOM 0 HG1 THR A 50 -5.993 -0.515 8.597 1.00 0.94 H new ATOM 0 HG21 THR A 50 -4.231 -1.950 7.920 1.00 0.93 H new ATOM 0 HG22 THR A 50 -3.073 -1.316 6.727 1.00 0.93 H new ATOM 0 HG23 THR A 50 -3.058 -0.699 8.397 1.00 0.93 H new ATOM 964 N ILE A 51 -3.194 0.881 4.460 1.00 0.34 N ATOM 965 CA ILE A 51 -2.230 0.495 3.428 1.00 0.38 C ATOM 966 C ILE A 51 -1.080 1.501 3.360 1.00 0.35 C ATOM 967 O ILE A 51 0.070 1.160 3.621 1.00 0.36 O ATOM 968 CB ILE A 51 -2.898 0.372 2.035 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.354 -0.063 2.195 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.142 -0.629 1.177 1.00 0.61 C ATOM 971 CD1 ILE A 51 -5.155 -0.060 0.909 1.00 0.83 C ATOM 0 H ILE A 51 -4.131 1.071 4.106 1.00 0.34 H new ATOM 0 HA ILE A 51 -1.838 -0.484 3.705 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.871 1.343 1.541 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.376 -1.067 2.619 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.841 0.597 2.913 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -2.621 -0.707 0.201 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -1.112 -0.295 1.050 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.150 -1.604 1.664 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -6.176 -0.382 1.115 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -5.169 0.947 0.492 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -4.697 -0.743 0.194 1.00 0.83 H new ATOM 983 N GLN A 52 -1.386 2.755 3.039 1.00 0.36 N ATOM 984 CA GLN A 52 -0.343 3.774 2.995 1.00 0.39 C ATOM 985 C GLN A 52 -0.062 4.310 4.395 1.00 0.38 C ATOM 986 O GLN A 52 0.917 5.001 4.608 1.00 0.53 O ATOM 987 CB GLN A 52 -0.703 4.926 2.059 1.00 0.47 C ATOM 988 CG GLN A 52 -1.412 6.082 2.736 1.00 0.60 C ATOM 989 CD GLN A 52 -1.802 7.163 1.756 1.00 0.85 C ATOM 990 OE1 GLN A 52 -1.023 8.062 1.447 1.00 0.89 O ATOM 991 NE2 GLN A 52 -3.022 7.102 1.286 1.00 1.32 N ATOM 0 H GLN A 52 -2.324 3.084 2.811 1.00 0.36 H new ATOM 0 HA GLN A 52 0.555 3.297 2.602 1.00 0.39 H new ATOM 0 HB2 GLN A 52 0.209 5.298 1.592 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -1.338 4.544 1.259 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -2.304 5.713 3.242 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -0.763 6.505 3.503 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -3.639 6.340 1.566 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -3.356 7.817 0.639 1.00 1.32 H new ATOM 1000 N GLU A 53 -0.925 3.995 5.345 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.718 4.427 6.721 1.00 0.32 C ATOM 1002 C GLU A 53 0.402 3.589 7.323 1.00 0.32 C ATOM 1003 O GLU A 53 1.297 4.105 7.997 1.00 0.39 O ATOM 1004 CB GLU A 53 -2.032 4.281 7.512 1.00 0.39 C ATOM 1005 CG GLU A 53 -2.049 4.972 8.874 1.00 0.66 C ATOM 1006 CD GLU A 53 -1.200 4.283 9.926 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -1.339 3.050 10.092 1.00 1.89 O ATOM 1008 OE2 GLU A 53 -0.385 4.963 10.588 1.00 1.41 O ATOM 0 H GLU A 53 -1.771 3.446 5.193 1.00 0.31 H new ATOM 0 HA GLU A 53 -0.429 5.477 6.761 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.847 4.681 6.909 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -2.234 3.220 7.658 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -1.699 5.997 8.754 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -3.078 5.026 9.230 1.00 0.66 H new ATOM 1015 N GLU A 54 0.345 2.291 7.053 1.00 0.33 N ATOM 1016 CA GLU A 54 1.428 1.380 7.374 1.00 0.39 C ATOM 1017 C GLU A 54 2.718 1.855 6.717 1.00 0.43 C ATOM 1018 O GLU A 54 3.770 1.912 7.349 1.00 0.54 O ATOM 1019 CB GLU A 54 1.082 -0.040 6.891 1.00 0.47 C ATOM 1020 CG GLU A 54 0.207 -0.831 7.853 1.00 0.56 C ATOM 1021 CD GLU A 54 0.896 -1.119 9.168 1.00 1.15 C ATOM 1022 OE1 GLU A 54 1.712 -2.059 9.222 1.00 1.46 O ATOM 1023 OE2 GLU A 54 0.627 -0.400 10.154 1.00 1.84 O ATOM 0 H GLU A 54 -0.455 1.844 6.605 1.00 0.33 H new ATOM 0 HA GLU A 54 1.567 1.361 8.455 1.00 0.39 H new ATOM 0 HB2 GLU A 54 0.574 0.029 5.929 1.00 0.47 H new ATOM 0 HB3 GLU A 54 2.008 -0.590 6.724 1.00 0.47 H new ATOM 0 HG2 GLU A 54 -0.711 -0.275 8.043 1.00 0.56 H new ATOM 0 HG3 GLU A 54 -0.081 -1.772 7.385 1.00 0.56 H new ATOM 1030 N ASN A 55 2.610 2.235 5.454 1.00 0.41 N ATOM 1031 CA ASN A 55 3.761 2.636 4.660 1.00 0.50 C ATOM 1032 C ASN A 55 3.942 4.153 4.667 1.00 0.57 C ATOM 1033 O ASN A 55 4.533 4.703 5.598 1.00 1.17 O ATOM 1034 CB ASN A 55 3.572 2.131 3.229 1.00 0.62 C ATOM 1035 CG ASN A 55 4.786 2.334 2.348 1.00 1.36 C ATOM 1036 OD1 ASN A 55 4.980 3.399 1.777 1.00 1.97 O ATOM 1037 ND2 ASN A 55 5.590 1.299 2.199 1.00 1.85 N ATOM 0 H ASN A 55 1.724 2.274 4.951 1.00 0.41 H new ATOM 0 HA ASN A 55 4.660 2.199 5.095 1.00 0.50 H new ATOM 0 HB2 ASN A 55 3.328 1.069 3.257 1.00 0.62 H new ATOM 0 HB3 ASN A 55 2.720 2.643 2.782 1.00 0.62 H new ATOM 0 HD21 ASN A 55 6.406 1.370 1.591 1.00 1.85 H new ATOM 0 HD22 ASN A 55 5.396 0.427 2.692 1.00 1.85 H new ATOM 1044 N ASN A 56 3.407 4.809 3.629 1.00 0.67 N ATOM 1045 CA ASN A 56 3.547 6.256 3.409 1.00 0.75 C ATOM 1046 C ASN A 56 5.006 6.616 3.111 1.00 0.99 C ATOM 1047 O ASN A 56 5.330 7.137 2.043 1.00 1.50 O ATOM 1048 CB ASN A 56 3.014 7.064 4.597 1.00 0.71 C ATOM 1049 CG ASN A 56 2.815 8.534 4.251 1.00 0.84 C ATOM 1050 OD1 ASN A 56 3.486 9.075 3.372 1.00 1.28 O ATOM 1051 ND2 ASN A 56 1.889 9.189 4.929 1.00 0.91 N ATOM 0 H ASN A 56 2.857 4.343 2.907 1.00 0.67 H new ATOM 0 HA ASN A 56 2.942 6.520 2.541 1.00 0.75 H new ATOM 0 HB2 ASN A 56 2.066 6.639 4.927 1.00 0.71 H new ATOM 0 HB3 ASN A 56 3.709 6.980 5.432 1.00 0.71 H new ATOM 0 HD21 ASN A 56 1.712 10.174 4.730 1.00 0.91 H new ATOM 0 HD22 ASN A 56 1.351 8.710 5.651 1.00 0.91 H new