USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=10 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= -8.07! C(o=-9.4!,f=-17!) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.308 K(o=-9.4,f=-15!) USER MOD Set 1.3: A 52 GLN : amide:sc= 0.381 K(o=-9.4,f=-18!) USER MOD Set 1.4: A 55 ASN : amide:sc= -1.4 K(o=-9.4,f=-11!) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= -0.887 USER MOD Set 2.2: A 7 LYS NZ :NH3+ -166:sc= 1.22 (180deg=0) USER MOD Set 2.3: A 29 GLN : amide:sc= -3.18! K(o=-2!,f=-4) USER MOD Set 2.4: A 31 LYS NZ :NH3+ -175:sc= 0.797 (180deg=0.753) USER MOD Single : A 1 MET CE :methyl -127:sc=-0.00629 (180deg=-2.25!) USER MOD Single : A 9 ASN : amide:sc= -0.478 X(o=-0.48,f=-0.37) USER MOD Single : A -1 ARG N :NH3+ -112:sc= 0.177 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.33) USER MOD Single : A 21 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0909) USER MOD Single : A 38 LYS NZ :NH3+ -151:sc= -0.158 (180deg=-0.803) USER MOD Single : A 43 HIS : no HD1:sc= -3.71 K(o=-3.7,f=-8.2!) USER MOD Single : A 45 LYS NZ :NH3+ 166:sc= -0.0315 (180deg=-0.237) USER MOD Single : A 48 TYR OH : rot 116:sc= -0.164 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 56 ASN : amide:sc= -0.356 K(o=-0.36,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 5.942 9.400 -5.119 1.00 0.82 N ATOM 108 CA ARG A -1 4.736 8.615 -5.003 1.00 0.69 C ATOM 109 C ARG A -1 5.138 7.240 -4.493 1.00 0.61 C ATOM 110 O ARG A -1 6.300 6.855 -4.615 1.00 0.73 O ATOM 111 CB ARG A -1 4.028 8.500 -6.361 1.00 0.76 C ATOM 112 CG ARG A -1 4.611 7.426 -7.268 1.00 0.86 C ATOM 113 CD ARG A -1 4.044 7.504 -8.675 1.00 1.44 C ATOM 114 NE ARG A -1 4.694 8.543 -9.474 1.00 1.94 N ATOM 115 CZ ARG A -1 4.174 9.066 -10.584 1.00 2.72 C ATOM 116 NH1 ARG A -1 2.967 8.689 -11.000 1.00 3.04 N ATOM 117 NH2 ARG A -1 4.860 9.965 -11.279 1.00 3.51 N ATOM 0 H1 ARG A -1 5.930 10.161 -4.411 1.00 0.82 H new ATOM 0 H2 ARG A -1 6.770 8.791 -4.959 1.00 0.82 H new ATOM 0 H3 ARG A -1 5.996 9.814 -6.071 1.00 0.82 H new ATOM 0 HA ARG A -1 4.037 9.091 -4.315 1.00 0.69 H new ATOM 0 HB2 ARG A -1 2.972 8.287 -6.193 1.00 0.76 H new ATOM 0 HB3 ARG A -1 4.082 9.462 -6.871 1.00 0.76 H new ATOM 0 HG2 ARG A -1 5.695 7.533 -7.307 1.00 0.86 H new ATOM 0 HG3 ARG A -1 4.403 6.443 -6.847 1.00 0.86 H new ATOM 0 HD2 ARG A -1 4.165 6.539 -9.168 1.00 1.44 H new ATOM 0 HD3 ARG A -1 2.974 7.704 -8.623 1.00 1.44 H new ATOM 0 HE ARG A -1 5.602 8.889 -9.162 1.00 1.94 H new ATOM 0 HH11 ARG A -1 2.437 7.998 -10.469 1.00 3.04 H new ATOM 0 HH12 ARG A -1 2.572 9.091 -11.850 1.00 3.04 H new ATOM 0 HH21 ARG A -1 5.785 10.256 -10.964 1.00 3.51 H new ATOM 0 HH22 ARG A -1 4.462 10.365 -12.129 1.00 3.51 H new ATOM 131 N HIS A 0 4.211 6.509 -3.906 1.00 0.50 N ATOM 132 CA HIS A 0 4.512 5.153 -3.479 1.00 0.53 C ATOM 133 C HIS A 0 3.385 4.206 -3.844 1.00 0.44 C ATOM 134 O HIS A 0 2.209 4.535 -3.693 1.00 0.41 O ATOM 135 CB HIS A 0 4.834 5.070 -1.972 1.00 0.61 C ATOM 136 CG HIS A 0 3.793 5.632 -1.047 1.00 0.57 C ATOM 137 ND1 HIS A 0 4.088 6.050 0.229 1.00 0.79 N ATOM 138 CD2 HIS A 0 2.469 5.851 -1.209 1.00 0.51 C ATOM 139 CE1 HIS A 0 2.996 6.504 0.805 1.00 0.85 C ATOM 140 NE2 HIS A 0 2.002 6.395 -0.045 1.00 0.66 N ATOM 0 H HIS A 0 3.259 6.822 -3.715 1.00 0.50 H new ATOM 0 HA HIS A 0 5.410 4.844 -4.014 1.00 0.53 H new ATOM 0 HB2 HIS A 0 4.997 4.024 -1.712 1.00 0.61 H new ATOM 0 HB3 HIS A 0 5.773 5.593 -1.792 1.00 0.61 H new ATOM 0 HD2 HIS A 0 1.888 5.636 -2.094 1.00 0.51 H new ATOM 0 HE1 HIS A 0 2.929 6.900 1.808 1.00 0.85 H new ATOM 0 HE2 HIS A 0 1.037 6.672 0.134 1.00 0.66 H new ATOM 149 N MET A 1 3.751 3.054 -4.366 1.00 0.50 N ATOM 150 CA MET A 1 2.797 1.994 -4.618 1.00 0.47 C ATOM 151 C MET A 1 2.880 0.973 -3.493 1.00 0.43 C ATOM 152 O MET A 1 3.823 0.183 -3.432 1.00 0.51 O ATOM 153 CB MET A 1 3.091 1.336 -5.971 1.00 0.56 C ATOM 154 CG MET A 1 2.262 0.096 -6.262 1.00 0.56 C ATOM 155 SD MET A 1 2.793 -0.740 -7.769 1.00 0.67 S ATOM 156 CE MET A 1 1.720 -2.173 -7.764 1.00 1.75 C ATOM 0 H MET A 1 4.711 2.827 -4.626 1.00 0.50 H new ATOM 0 HA MET A 1 1.788 2.405 -4.652 1.00 0.47 H new ATOM 0 HB2 MET A 1 2.918 2.067 -6.761 1.00 0.56 H new ATOM 0 HB3 MET A 1 4.147 1.069 -6.009 1.00 0.56 H new ATOM 0 HG2 MET A 1 2.335 -0.594 -5.421 1.00 0.56 H new ATOM 0 HG3 MET A 1 1.213 0.376 -6.354 1.00 0.56 H new ATOM 0 HE1 MET A 1 2.321 -3.078 -7.860 1.00 1.75 H new ATOM 0 HE2 MET A 1 1.162 -2.206 -6.829 1.00 1.75 H new ATOM 0 HE3 MET A 1 1.024 -2.109 -8.600 1.00 1.75 H new ATOM 166 N LEU A 2 1.912 1.005 -2.586 1.00 0.34 N ATOM 167 CA LEU A 2 1.900 0.067 -1.474 1.00 0.32 C ATOM 168 C LEU A 2 0.897 -1.031 -1.777 1.00 0.30 C ATOM 169 O LEU A 2 -0.287 -0.768 -1.982 1.00 0.33 O ATOM 170 CB LEU A 2 1.564 0.762 -0.137 1.00 0.33 C ATOM 171 CG LEU A 2 1.996 0.000 1.128 1.00 0.38 C ATOM 172 CD1 LEU A 2 1.130 -1.226 1.380 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.448 -0.420 1.013 1.00 0.50 C ATOM 0 H LEU A 2 1.133 1.663 -2.598 1.00 0.34 H new ATOM 0 HA LEU A 2 2.897 -0.359 -1.362 1.00 0.32 H new ATOM 0 HB2 LEU A 2 2.037 1.744 -0.128 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.487 0.926 -0.092 1.00 0.33 H new ATOM 0 HG LEU A 2 1.871 0.677 1.973 1.00 0.38 H new ATOM 0 HD11 LEU A 2 1.471 -1.733 2.283 1.00 0.36 H new ATOM 0 HD12 LEU A 2 0.092 -0.918 1.507 1.00 0.36 H new ATOM 0 HD13 LEU A 2 1.206 -1.906 0.531 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.743 -0.958 1.914 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.572 -1.068 0.146 1.00 0.50 H new ATOM 0 HD23 LEU A 2 4.074 0.464 0.897 1.00 0.50 H new ATOM 185 N VAL A 3 1.386 -2.253 -1.817 1.00 0.42 N ATOM 186 CA VAL A 3 0.591 -3.381 -2.228 1.00 0.40 C ATOM 187 C VAL A 3 -0.293 -3.921 -1.104 1.00 0.40 C ATOM 188 O VAL A 3 0.148 -4.120 0.026 1.00 0.52 O ATOM 189 CB VAL A 3 1.496 -4.499 -2.766 1.00 0.54 C ATOM 190 CG1 VAL A 3 2.008 -4.145 -4.154 1.00 1.03 C ATOM 191 CG2 VAL A 3 2.664 -4.766 -1.821 1.00 1.53 C ATOM 0 H VAL A 3 2.346 -2.488 -1.565 1.00 0.42 H new ATOM 0 HA VAL A 3 -0.073 -3.030 -3.018 1.00 0.40 H new ATOM 0 HB VAL A 3 0.901 -5.410 -2.832 1.00 0.54 H new ATOM 0 HG11 VAL A 3 2.648 -4.947 -4.521 1.00 1.03 H new ATOM 0 HG12 VAL A 3 1.164 -4.015 -4.831 1.00 1.03 H new ATOM 0 HG13 VAL A 3 2.580 -3.218 -4.105 1.00 1.03 H new ATOM 0 HG21 VAL A 3 3.287 -5.562 -2.228 1.00 1.53 H new ATOM 0 HG22 VAL A 3 3.259 -3.859 -1.713 1.00 1.53 H new ATOM 0 HG23 VAL A 3 2.281 -5.068 -0.846 1.00 1.53 H new ATOM 201 N LEU A 4 -1.541 -4.177 -1.461 1.00 0.34 N ATOM 202 CA LEU A 4 -2.526 -4.770 -0.578 1.00 0.41 C ATOM 203 C LEU A 4 -2.786 -6.186 -1.069 1.00 0.36 C ATOM 204 O LEU A 4 -3.015 -6.393 -2.258 1.00 0.32 O ATOM 205 CB LEU A 4 -3.838 -3.989 -0.651 1.00 0.49 C ATOM 206 CG LEU A 4 -4.596 -3.808 0.671 1.00 0.96 C ATOM 207 CD1 LEU A 4 -6.046 -3.440 0.390 1.00 1.85 C ATOM 208 CD2 LEU A 4 -4.523 -5.056 1.538 1.00 1.66 C ATOM 0 H LEU A 4 -1.903 -3.973 -2.393 1.00 0.34 H new ATOM 0 HA LEU A 4 -2.160 -4.759 0.448 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -3.626 -3.002 -1.062 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -4.498 -4.493 -1.357 1.00 0.49 H new ATOM 0 HG LEU A 4 -4.119 -2.999 1.224 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -6.578 -3.313 1.333 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -6.082 -2.509 -0.175 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -6.517 -4.234 -0.189 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -5.072 -4.888 2.465 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -4.964 -5.897 1.003 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -3.481 -5.279 1.768 1.00 1.66 H new ATOM 220 N SER A 5 -2.772 -7.157 -0.184 1.00 0.42 N ATOM 221 CA SER A 5 -2.885 -8.531 -0.620 1.00 0.43 C ATOM 222 C SER A 5 -4.346 -8.949 -0.725 1.00 0.43 C ATOM 223 O SER A 5 -5.011 -9.174 0.284 1.00 0.55 O ATOM 224 CB SER A 5 -2.136 -9.450 0.341 1.00 0.55 C ATOM 225 OG SER A 5 -0.812 -8.988 0.560 1.00 1.19 O ATOM 0 H SER A 5 -2.685 -7.026 0.824 1.00 0.42 H new ATOM 0 HA SER A 5 -2.437 -8.616 -1.610 1.00 0.43 H new ATOM 0 HB2 SER A 5 -2.669 -9.501 1.291 1.00 0.55 H new ATOM 0 HB3 SER A 5 -2.109 -10.462 -0.064 1.00 0.55 H new ATOM 0 HG SER A 5 -0.353 -9.592 1.180 1.00 1.19 H new ATOM 231 N ARG A 6 -4.846 -9.058 -1.953 1.00 0.37 N ATOM 232 CA ARG A 6 -6.239 -9.413 -2.176 1.00 0.42 C ATOM 233 C ARG A 6 -6.347 -10.262 -3.433 1.00 0.38 C ATOM 234 O ARG A 6 -6.075 -9.792 -4.536 1.00 0.37 O ATOM 235 CB ARG A 6 -7.097 -8.149 -2.328 1.00 0.50 C ATOM 236 CG ARG A 6 -8.597 -8.405 -2.249 1.00 0.96 C ATOM 237 CD ARG A 6 -9.144 -8.132 -0.854 1.00 1.31 C ATOM 238 NE ARG A 6 -8.428 -8.879 0.181 1.00 1.92 N ATOM 239 CZ ARG A 6 -8.116 -8.373 1.377 1.00 2.57 C ATOM 240 NH1 ARG A 6 -8.471 -7.132 1.690 1.00 2.77 N ATOM 241 NH2 ARG A 6 -7.458 -9.105 2.265 1.00 3.50 N ATOM 0 H ARG A 6 -4.307 -8.905 -2.805 1.00 0.37 H new ATOM 0 HA ARG A 6 -6.603 -9.978 -1.318 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -6.819 -7.438 -1.550 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -6.869 -7.680 -3.285 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -9.112 -7.773 -2.972 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -8.804 -9.439 -2.525 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -9.075 -7.065 -0.642 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -10.201 -8.395 -0.823 1.00 1.31 H new ATOM 0 HE ARG A 6 -8.152 -9.840 -0.022 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -8.983 -6.563 1.016 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -8.231 -6.748 2.604 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -7.187 -10.061 2.037 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -7.223 -8.712 3.176 1.00 3.50 H new ATOM 255 N LYS A 7 -6.796 -11.494 -3.269 1.00 0.40 N ATOM 256 CA LYS A 7 -6.795 -12.455 -4.361 1.00 0.42 C ATOM 257 C LYS A 7 -8.169 -12.545 -5.003 1.00 0.45 C ATOM 258 O LYS A 7 -8.630 -13.621 -5.377 1.00 0.61 O ATOM 259 CB LYS A 7 -6.341 -13.832 -3.865 1.00 0.47 C ATOM 260 CG LYS A 7 -4.836 -13.949 -3.646 1.00 0.64 C ATOM 261 CD LYS A 7 -4.452 -14.002 -2.174 1.00 0.77 C ATOM 262 CE LYS A 7 -4.561 -12.645 -1.502 1.00 0.66 C ATOM 263 NZ LYS A 7 -4.241 -12.724 -0.049 1.00 0.85 N ATOM 0 H LYS A 7 -7.167 -11.854 -2.390 1.00 0.40 H new ATOM 0 HA LYS A 7 -6.089 -12.110 -5.117 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -6.852 -14.056 -2.929 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -6.652 -14.587 -4.587 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -4.471 -14.847 -4.144 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -4.339 -13.100 -4.115 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -5.096 -14.714 -1.658 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -3.431 -14.371 -2.080 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -3.882 -11.943 -1.987 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -5.570 -12.254 -1.632 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -4.549 -11.850 0.422 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -4.735 -13.537 0.372 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -3.215 -12.840 0.075 1.00 0.85 H new ATOM 277 N ILE A 8 -8.815 -11.399 -5.126 1.00 0.47 N ATOM 278 CA ILE A 8 -10.111 -11.310 -5.779 1.00 0.53 C ATOM 279 C ILE A 8 -10.017 -10.344 -6.958 1.00 0.54 C ATOM 280 O ILE A 8 -10.991 -10.128 -7.678 1.00 0.66 O ATOM 281 CB ILE A 8 -11.206 -10.834 -4.792 1.00 0.62 C ATOM 282 CG1 ILE A 8 -11.073 -11.586 -3.462 1.00 0.66 C ATOM 283 CG2 ILE A 8 -12.598 -11.049 -5.380 1.00 0.72 C ATOM 284 CD1 ILE A 8 -12.116 -11.209 -2.434 1.00 1.17 C ATOM 0 H ILE A 8 -8.460 -10.508 -4.779 1.00 0.47 H new ATOM 0 HA ILE A 8 -10.389 -12.302 -6.134 1.00 0.53 H new ATOM 0 HB ILE A 8 -11.071 -9.767 -4.616 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -11.138 -12.657 -3.654 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -10.083 -11.396 -3.047 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -13.350 -10.707 -4.669 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.692 -10.484 -6.307 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.747 -12.109 -5.584 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -11.953 -11.784 -1.523 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -12.038 -10.145 -2.210 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -13.109 -11.426 -2.827 1.00 1.17 H new ATOM 296 N ASN A 9 -8.807 -9.789 -7.145 1.00 0.50 N ATOM 297 CA ASN A 9 -8.523 -8.756 -8.162 1.00 0.51 C ATOM 298 C ASN A 9 -9.626 -7.707 -8.235 1.00 0.56 C ATOM 299 O ASN A 9 -9.913 -7.153 -9.298 1.00 0.74 O ATOM 300 CB ASN A 9 -8.243 -9.367 -9.552 1.00 0.60 C ATOM 301 CG ASN A 9 -9.395 -10.164 -10.145 1.00 1.27 C ATOM 302 OD1 ASN A 9 -10.279 -9.612 -10.798 1.00 2.27 O ATOM 303 ND2 ASN A 9 -9.375 -11.473 -9.947 1.00 1.56 N ATOM 0 H ASN A 9 -7.990 -10.046 -6.591 1.00 0.50 H new ATOM 0 HA ASN A 9 -7.612 -8.252 -7.840 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -7.984 -8.563 -10.241 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -7.371 -10.017 -9.478 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -10.110 -12.060 -10.342 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -8.625 -11.895 -9.399 1.00 1.56 H new ATOM 310 N GLU A 10 -10.211 -7.412 -7.085 1.00 0.74 N ATOM 311 CA GLU A 10 -11.235 -6.391 -6.985 1.00 0.81 C ATOM 312 C GLU A 10 -10.580 -5.026 -6.840 1.00 0.77 C ATOM 313 O GLU A 10 -9.361 -4.902 -6.947 1.00 1.04 O ATOM 314 CB GLU A 10 -12.155 -6.675 -5.793 1.00 0.87 C ATOM 315 CG GLU A 10 -11.448 -6.624 -4.445 1.00 0.82 C ATOM 316 CD GLU A 10 -12.408 -6.776 -3.284 1.00 0.95 C ATOM 317 OE1 GLU A 10 -13.275 -5.893 -3.105 1.00 1.12 O ATOM 318 OE2 GLU A 10 -12.308 -7.777 -2.549 1.00 1.11 O ATOM 0 H GLU A 10 -9.990 -7.871 -6.202 1.00 0.74 H new ATOM 0 HA GLU A 10 -11.840 -6.400 -7.892 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.969 -5.950 -5.793 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -12.605 -7.660 -5.920 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -10.700 -7.415 -4.400 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.917 -5.677 -4.352 1.00 0.82 H new ATOM 325 N ALA A 11 -11.381 -4.010 -6.595 1.00 0.53 N ATOM 326 CA ALA A 11 -10.864 -2.666 -6.430 1.00 0.46 C ATOM 327 C ALA A 11 -11.006 -2.224 -4.982 1.00 0.38 C ATOM 328 O ALA A 11 -11.921 -2.656 -4.281 1.00 0.41 O ATOM 329 CB ALA A 11 -11.597 -1.706 -7.351 1.00 0.56 C ATOM 0 H ALA A 11 -12.394 -4.089 -6.505 1.00 0.53 H new ATOM 0 HA ALA A 11 -9.806 -2.661 -6.693 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -11.200 -0.700 -7.218 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -11.458 -2.017 -8.386 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -12.660 -1.711 -7.110 1.00 0.56 H new ATOM 335 N ILE A 12 -10.107 -1.370 -4.527 1.00 0.34 N ATOM 336 CA ILE A 12 -10.161 -0.900 -3.155 1.00 0.32 C ATOM 337 C ILE A 12 -10.636 0.546 -3.110 1.00 0.28 C ATOM 338 O ILE A 12 -9.977 1.447 -3.626 1.00 0.33 O ATOM 339 CB ILE A 12 -8.795 -1.025 -2.450 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.248 -2.449 -2.586 1.00 0.42 C ATOM 341 CG2 ILE A 12 -8.913 -0.651 -0.981 1.00 0.46 C ATOM 342 CD1 ILE A 12 -9.166 -3.524 -2.027 1.00 0.98 C ATOM 0 H ILE A 12 -9.339 -0.991 -5.081 1.00 0.34 H new ATOM 0 HA ILE A 12 -10.871 -1.533 -2.622 1.00 0.32 H new ATOM 0 HB ILE A 12 -8.101 -0.335 -2.931 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -8.063 -2.656 -3.640 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -7.286 -2.507 -2.077 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -7.939 -0.746 -0.502 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -9.261 0.378 -0.894 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -9.624 -1.317 -0.492 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -8.705 -4.502 -2.163 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -9.331 -3.345 -0.965 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -10.121 -3.497 -2.552 1.00 0.98 H new ATOM 354 N GLN A 13 -11.811 0.744 -2.527 1.00 0.25 N ATOM 355 CA GLN A 13 -12.403 2.068 -2.398 1.00 0.26 C ATOM 356 C GLN A 13 -12.520 2.438 -0.924 1.00 0.25 C ATOM 357 O GLN A 13 -13.439 1.992 -0.237 1.00 0.30 O ATOM 358 CB GLN A 13 -13.785 2.072 -3.065 1.00 0.33 C ATOM 359 CG GLN A 13 -14.558 3.378 -2.938 1.00 0.40 C ATOM 360 CD GLN A 13 -13.852 4.547 -3.587 1.00 0.81 C ATOM 361 OE1 GLN A 13 -14.034 4.811 -4.773 1.00 1.62 O ATOM 362 NE2 GLN A 13 -13.054 5.262 -2.812 1.00 0.91 N ATOM 0 H GLN A 13 -12.378 -0.006 -2.132 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.769 2.805 -2.891 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -13.662 1.842 -4.123 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -14.383 1.270 -2.632 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -15.542 3.257 -3.392 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.718 3.598 -1.883 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -12.932 5.007 -1.832 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -12.561 6.069 -3.194 1.00 0.91 H new ATOM 371 N ILE A 14 -11.567 3.215 -0.425 1.00 0.25 N ATOM 372 CA ILE A 14 -11.574 3.597 0.980 1.00 0.26 C ATOM 373 C ILE A 14 -11.647 5.112 1.183 1.00 0.29 C ATOM 374 O ILE A 14 -10.758 5.854 0.754 1.00 0.30 O ATOM 375 CB ILE A 14 -10.375 3.013 1.768 1.00 0.26 C ATOM 376 CG1 ILE A 14 -9.022 3.425 1.162 1.00 0.28 C ATOM 377 CG2 ILE A 14 -10.490 1.496 1.845 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.580 2.595 -0.026 1.00 0.31 C ATOM 0 H ILE A 14 -10.787 3.589 -0.966 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.487 3.159 1.384 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.410 3.428 2.775 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -9.079 4.470 0.856 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.258 3.361 1.937 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -9.643 1.095 2.401 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -11.417 1.227 2.352 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.493 1.080 0.838 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.617 2.958 -0.386 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.485 1.551 0.274 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.319 2.677 -0.823 1.00 0.31 H new ATOM 390 N GLY A 15 -12.735 5.557 1.806 1.00 0.33 N ATOM 391 CA GLY A 15 -12.855 6.931 2.278 1.00 0.39 C ATOM 392 C GLY A 15 -12.738 7.985 1.197 1.00 0.59 C ATOM 393 O GLY A 15 -12.490 9.151 1.497 1.00 1.36 O ATOM 0 H GLY A 15 -13.553 4.978 1.996 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -13.818 7.047 2.776 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.084 7.112 3.027 1.00 0.39 H new ATOM 397 N ALA A 16 -12.911 7.572 -0.055 1.00 0.46 N ATOM 398 CA ALA A 16 -12.865 8.477 -1.203 1.00 0.51 C ATOM 399 C ALA A 16 -11.487 9.127 -1.400 1.00 0.49 C ATOM 400 O ALA A 16 -11.332 9.990 -2.260 1.00 0.71 O ATOM 401 CB ALA A 16 -13.948 9.545 -1.089 1.00 0.71 C ATOM 0 H ALA A 16 -13.087 6.599 -0.304 1.00 0.46 H new ATOM 0 HA ALA A 16 -13.053 7.867 -2.087 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -13.897 10.208 -1.952 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -14.927 9.068 -1.055 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -13.794 10.123 -0.178 1.00 0.71 H new ATOM 407 N ASP A 17 -10.484 8.709 -0.628 1.00 0.45 N ATOM 408 CA ASP A 17 -9.130 9.240 -0.806 1.00 0.47 C ATOM 409 C ASP A 17 -8.334 8.343 -1.738 1.00 0.40 C ATOM 410 O ASP A 17 -7.561 8.817 -2.572 1.00 0.45 O ATOM 411 CB ASP A 17 -8.393 9.391 0.538 1.00 0.53 C ATOM 412 CG ASP A 17 -6.973 9.923 0.368 1.00 1.10 C ATOM 413 OD1 ASP A 17 -6.818 11.087 -0.060 1.00 1.04 O ATOM 414 OD2 ASP A 17 -6.005 9.190 0.667 1.00 1.80 O ATOM 0 H ASP A 17 -10.578 8.016 0.115 1.00 0.45 H new ATOM 0 HA ASP A 17 -9.221 10.232 -1.248 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -8.956 10.065 1.184 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -8.358 8.424 1.040 1.00 0.53 H new ATOM 419 N ILE A 18 -8.546 7.043 -1.610 1.00 0.35 N ATOM 420 CA ILE A 18 -7.816 6.077 -2.406 1.00 0.35 C ATOM 421 C ILE A 18 -8.772 5.098 -3.084 1.00 0.31 C ATOM 422 O ILE A 18 -9.563 4.421 -2.420 1.00 0.30 O ATOM 423 CB ILE A 18 -6.795 5.301 -1.541 1.00 0.41 C ATOM 424 CG1 ILE A 18 -5.680 6.233 -1.051 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.206 4.131 -2.319 1.00 0.41 C ATOM 426 CD1 ILE A 18 -4.857 6.847 -2.167 1.00 0.61 C ATOM 0 H ILE A 18 -9.219 6.635 -0.961 1.00 0.35 H new ATOM 0 HA ILE A 18 -7.273 6.627 -3.174 1.00 0.35 H new ATOM 0 HB ILE A 18 -7.320 4.905 -0.672 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -6.123 7.033 -0.457 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -5.018 5.675 -0.389 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -5.491 3.600 -1.691 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.005 3.451 -2.614 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -5.700 4.504 -3.209 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -4.090 7.493 -1.740 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.383 6.055 -2.748 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -5.506 7.435 -2.817 1.00 0.61 H new ATOM 438 N GLU A 19 -8.719 5.066 -4.411 1.00 0.34 N ATOM 439 CA GLU A 19 -9.467 4.096 -5.199 1.00 0.35 C ATOM 440 C GLU A 19 -8.615 3.620 -6.378 1.00 0.36 C ATOM 441 O GLU A 19 -8.266 4.408 -7.260 1.00 0.44 O ATOM 442 CB GLU A 19 -10.793 4.695 -5.692 1.00 0.47 C ATOM 443 CG GLU A 19 -10.633 5.935 -6.562 1.00 1.35 C ATOM 444 CD GLU A 19 -11.957 6.528 -6.992 1.00 1.71 C ATOM 445 OE1 GLU A 19 -12.645 5.914 -7.834 1.00 2.27 O ATOM 446 OE2 GLU A 19 -12.313 7.618 -6.499 1.00 2.07 O ATOM 0 H GLU A 19 -8.158 5.710 -4.968 1.00 0.34 H new ATOM 0 HA GLU A 19 -9.705 3.240 -4.567 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -11.334 3.936 -6.257 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -11.408 4.948 -4.828 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -10.065 6.687 -6.014 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -10.051 5.679 -7.447 1.00 1.35 H new ATOM 453 N VAL A 20 -8.252 2.343 -6.382 1.00 0.36 N ATOM 454 CA VAL A 20 -7.429 1.798 -7.456 1.00 0.43 C ATOM 455 C VAL A 20 -7.185 0.301 -7.265 1.00 0.39 C ATOM 456 O VAL A 20 -7.223 -0.208 -6.143 1.00 0.36 O ATOM 457 CB VAL A 20 -6.063 2.536 -7.548 1.00 0.52 C ATOM 458 CG1 VAL A 20 -5.231 2.315 -6.294 1.00 0.52 C ATOM 459 CG2 VAL A 20 -5.289 2.118 -8.792 1.00 0.67 C ATOM 0 H VAL A 20 -8.511 1.670 -5.661 1.00 0.36 H new ATOM 0 HA VAL A 20 -7.978 1.950 -8.385 1.00 0.43 H new ATOM 0 HB VAL A 20 -6.274 3.602 -7.628 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -4.282 2.843 -6.389 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -5.772 2.694 -5.427 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -5.041 1.249 -6.166 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -4.339 2.652 -8.826 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -5.101 1.045 -8.760 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -5.872 2.358 -9.681 1.00 0.67 H new ATOM 469 N LYS A 21 -7.007 -0.403 -8.377 1.00 0.44 N ATOM 470 CA LYS A 21 -6.532 -1.772 -8.361 1.00 0.44 C ATOM 471 C LYS A 21 -5.416 -1.944 -9.382 1.00 0.46 C ATOM 472 O LYS A 21 -5.663 -2.131 -10.572 1.00 0.57 O ATOM 473 CB LYS A 21 -7.683 -2.761 -8.636 1.00 0.55 C ATOM 474 CG LYS A 21 -8.875 -2.167 -9.394 1.00 1.51 C ATOM 475 CD LYS A 21 -8.563 -1.864 -10.854 1.00 2.23 C ATOM 476 CE LYS A 21 -8.570 -3.122 -11.711 1.00 3.01 C ATOM 477 NZ LYS A 21 -9.949 -3.632 -11.932 1.00 3.67 N ATOM 0 H LYS A 21 -7.189 -0.037 -9.311 1.00 0.44 H new ATOM 0 HA LYS A 21 -6.138 -1.992 -7.369 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -7.291 -3.603 -9.207 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -8.037 -3.158 -7.685 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -9.713 -2.863 -9.344 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -9.193 -1.250 -8.898 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -9.296 -1.157 -11.242 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -7.587 -1.383 -10.924 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -8.103 -2.909 -12.673 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -7.970 -3.894 -11.229 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -9.938 -4.346 -12.688 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -10.305 -4.062 -11.054 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -10.570 -2.845 -12.209 1.00 3.67 H new ATOM 491 N VAL A 22 -4.182 -1.862 -8.924 1.00 0.40 N ATOM 492 CA VAL A 22 -3.055 -2.199 -9.778 1.00 0.42 C ATOM 493 C VAL A 22 -2.470 -3.524 -9.331 1.00 0.38 C ATOM 494 O VAL A 22 -1.846 -3.626 -8.279 1.00 0.39 O ATOM 495 CB VAL A 22 -1.968 -1.093 -9.824 1.00 0.54 C ATOM 496 CG1 VAL A 22 -2.471 0.115 -10.596 1.00 1.32 C ATOM 497 CG2 VAL A 22 -1.530 -0.674 -8.433 1.00 0.82 C ATOM 0 H VAL A 22 -3.934 -1.569 -7.979 1.00 0.40 H new ATOM 0 HA VAL A 22 -3.428 -2.284 -10.799 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.101 -1.511 -10.335 1.00 0.54 H new ATOM 0 HG11 VAL A 22 -1.696 0.881 -10.618 1.00 1.32 H new ATOM 0 HG12 VAL A 22 -2.718 -0.182 -11.615 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -3.361 0.513 -10.109 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -0.768 0.102 -8.510 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -2.388 -0.287 -7.883 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -1.119 -1.535 -7.906 1.00 0.82 H new ATOM 507 N ILE A 23 -2.690 -4.541 -10.133 1.00 0.39 N ATOM 508 CA ILE A 23 -2.386 -5.901 -9.738 1.00 0.38 C ATOM 509 C ILE A 23 -0.940 -6.256 -10.047 1.00 0.41 C ATOM 510 O ILE A 23 -0.441 -5.989 -11.142 1.00 0.50 O ATOM 511 CB ILE A 23 -3.344 -6.887 -10.433 1.00 0.45 C ATOM 512 CG1 ILE A 23 -4.787 -6.582 -10.021 1.00 0.51 C ATOM 513 CG2 ILE A 23 -2.979 -8.328 -10.102 1.00 0.48 C ATOM 514 CD1 ILE A 23 -5.821 -7.211 -10.929 1.00 1.39 C ATOM 0 H ILE A 23 -3.082 -4.452 -11.071 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.525 -5.977 -8.660 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.251 -6.764 -11.512 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -4.948 -6.935 -9.002 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -4.933 -5.502 -10.011 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -3.671 -9.003 -10.605 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -1.963 -8.532 -10.439 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.042 -8.481 -9.025 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -6.820 -6.953 -10.577 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -5.687 -6.840 -11.945 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -5.702 -8.294 -10.920 1.00 1.39 H new ATOM 526 N ALA A 24 -0.277 -6.840 -9.065 1.00 0.38 N ATOM 527 CA ALA A 24 1.108 -7.248 -9.203 1.00 0.45 C ATOM 528 C ALA A 24 1.272 -8.714 -8.819 1.00 0.41 C ATOM 529 O ALA A 24 0.372 -9.312 -8.218 1.00 0.39 O ATOM 530 CB ALA A 24 2.011 -6.372 -8.344 1.00 0.55 C ATOM 0 H ALA A 24 -0.683 -7.044 -8.152 1.00 0.38 H new ATOM 0 HA ALA A 24 1.400 -7.127 -10.246 1.00 0.45 H new ATOM 0 HB1 ALA A 24 3.046 -6.693 -8.460 1.00 0.55 H new ATOM 0 HB2 ALA A 24 1.916 -5.333 -8.658 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.718 -6.463 -7.298 1.00 0.55 H new ATOM 536 N VAL A 25 2.417 -9.286 -9.155 1.00 0.56 N ATOM 537 CA VAL A 25 2.684 -10.685 -8.858 1.00 0.60 C ATOM 538 C VAL A 25 3.368 -10.827 -7.502 1.00 0.56 C ATOM 539 O VAL A 25 4.459 -10.296 -7.284 1.00 0.78 O ATOM 540 CB VAL A 25 3.563 -11.337 -9.949 1.00 0.91 C ATOM 541 CG1 VAL A 25 3.770 -12.820 -9.663 1.00 1.48 C ATOM 542 CG2 VAL A 25 2.944 -11.132 -11.323 1.00 1.67 C ATOM 0 H VAL A 25 3.177 -8.803 -9.634 1.00 0.56 H new ATOM 0 HA VAL A 25 1.723 -11.200 -8.834 1.00 0.60 H new ATOM 0 HB VAL A 25 4.540 -10.853 -9.938 1.00 0.91 H new ATOM 0 HG11 VAL A 25 4.392 -13.258 -10.444 1.00 1.48 H new ATOM 0 HG12 VAL A 25 4.262 -12.939 -8.698 1.00 1.48 H new ATOM 0 HG13 VAL A 25 2.804 -13.325 -9.642 1.00 1.48 H new ATOM 0 HG21 VAL A 25 3.576 -11.597 -12.080 1.00 1.67 H new ATOM 0 HG22 VAL A 25 1.954 -11.587 -11.347 1.00 1.67 H new ATOM 0 HG23 VAL A 25 2.858 -10.065 -11.528 1.00 1.67 H new ATOM 552 N GLU A 26 2.710 -11.540 -6.598 1.00 0.43 N ATOM 553 CA GLU A 26 3.238 -11.776 -5.258 1.00 0.48 C ATOM 554 C GLU A 26 3.863 -13.165 -5.186 1.00 0.53 C ATOM 555 O GLU A 26 4.090 -13.724 -4.115 1.00 0.68 O ATOM 556 CB GLU A 26 2.102 -11.646 -4.238 1.00 0.51 C ATOM 557 CG GLU A 26 2.540 -11.684 -2.781 1.00 0.74 C ATOM 558 CD GLU A 26 3.422 -10.520 -2.374 1.00 1.01 C ATOM 559 OE1 GLU A 26 4.452 -10.281 -3.028 1.00 1.85 O ATOM 560 OE2 GLU A 26 3.083 -9.850 -1.375 1.00 1.50 O ATOM 0 H GLU A 26 1.801 -11.969 -6.769 1.00 0.43 H new ATOM 0 HA GLU A 26 4.008 -11.038 -5.030 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.576 -10.709 -4.420 1.00 0.51 H new ATOM 0 HB3 GLU A 26 1.387 -12.451 -4.408 1.00 0.51 H new ATOM 0 HG2 GLU A 26 1.654 -11.695 -2.146 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.076 -12.615 -2.597 1.00 0.74 H new ATOM 567 N GLY A 27 4.156 -13.701 -6.348 1.00 0.54 N ATOM 568 CA GLY A 27 4.658 -15.054 -6.443 1.00 0.60 C ATOM 569 C GLY A 27 3.530 -16.058 -6.430 1.00 0.69 C ATOM 570 O GLY A 27 3.042 -16.470 -7.481 1.00 0.80 O ATOM 0 H GLY A 27 4.056 -13.221 -7.242 1.00 0.54 H new ATOM 0 HA2 GLY A 27 5.237 -15.166 -7.359 1.00 0.60 H new ATOM 0 HA3 GLY A 27 5.335 -15.253 -5.612 1.00 0.60 H new ATOM 574 N ASP A 28 3.084 -16.423 -5.240 1.00 0.75 N ATOM 575 CA ASP A 28 1.981 -17.369 -5.089 1.00 0.93 C ATOM 576 C ASP A 28 0.761 -16.672 -4.514 1.00 0.85 C ATOM 577 O ASP A 28 -0.038 -17.268 -3.789 1.00 1.07 O ATOM 578 CB ASP A 28 2.385 -18.547 -4.196 1.00 1.21 C ATOM 579 CG ASP A 28 3.438 -19.433 -4.834 1.00 1.64 C ATOM 580 OD1 ASP A 28 3.093 -20.216 -5.746 1.00 2.13 O ATOM 581 OD2 ASP A 28 4.617 -19.358 -4.427 1.00 2.21 O ATOM 0 H ASP A 28 3.467 -16.080 -4.359 1.00 0.75 H new ATOM 0 HA ASP A 28 1.733 -17.758 -6.077 1.00 0.93 H new ATOM 0 HB2 ASP A 28 2.764 -18.165 -3.248 1.00 1.21 H new ATOM 0 HB3 ASP A 28 1.502 -19.145 -3.969 1.00 1.21 H new ATOM 586 N GLN A 29 0.613 -15.408 -4.868 1.00 0.61 N ATOM 587 CA GLN A 29 -0.485 -14.594 -4.385 1.00 0.54 C ATOM 588 C GLN A 29 -0.787 -13.486 -5.385 1.00 0.41 C ATOM 589 O GLN A 29 0.098 -13.039 -6.116 1.00 0.38 O ATOM 590 CB GLN A 29 -0.122 -14.006 -3.019 1.00 0.60 C ATOM 591 CG GLN A 29 -1.140 -13.025 -2.464 1.00 0.62 C ATOM 592 CD GLN A 29 -0.921 -12.717 -0.996 1.00 0.73 C ATOM 593 OE1 GLN A 29 -1.514 -13.351 -0.125 1.00 1.01 O ATOM 594 NE2 GLN A 29 -0.061 -11.754 -0.714 1.00 0.74 N ATOM 0 H GLN A 29 1.250 -14.919 -5.497 1.00 0.61 H new ATOM 0 HA GLN A 29 -1.377 -15.211 -4.276 1.00 0.54 H new ATOM 0 HB2 GLN A 29 0.002 -14.823 -2.308 1.00 0.60 H new ATOM 0 HB3 GLN A 29 0.842 -13.503 -3.099 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -1.093 -12.098 -3.036 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -2.142 -13.433 -2.599 1.00 0.62 H new ATOM 0 HE21 GLN A 29 0.409 -11.253 -1.468 1.00 0.74 H new ATOM 0 HE22 GLN A 29 0.133 -11.512 0.258 1.00 0.74 H new ATOM 603 N VAL A 30 -2.039 -13.066 -5.437 1.00 0.37 N ATOM 604 CA VAL A 30 -2.424 -11.939 -6.262 1.00 0.31 C ATOM 605 C VAL A 30 -2.753 -10.754 -5.373 1.00 0.24 C ATOM 606 O VAL A 30 -3.562 -10.858 -4.445 1.00 0.28 O ATOM 607 CB VAL A 30 -3.650 -12.257 -7.156 1.00 0.42 C ATOM 608 CG1 VAL A 30 -3.986 -11.091 -8.075 1.00 1.08 C ATOM 609 CG2 VAL A 30 -3.424 -13.524 -7.965 1.00 0.98 C ATOM 0 H VAL A 30 -2.806 -13.491 -4.916 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.584 -11.710 -6.917 1.00 0.31 H new ATOM 0 HB VAL A 30 -4.501 -12.420 -6.494 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -4.850 -11.348 -8.688 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -4.215 -10.210 -7.476 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -3.134 -10.879 -8.721 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -4.300 -13.722 -8.583 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -2.551 -13.396 -8.604 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -3.259 -14.363 -7.289 1.00 0.98 H new ATOM 619 N LYS A 31 -2.079 -9.652 -5.595 1.00 0.20 N ATOM 620 CA LYS A 31 -2.330 -8.476 -4.804 1.00 0.21 C ATOM 621 C LYS A 31 -2.364 -7.219 -5.675 1.00 0.22 C ATOM 622 O LYS A 31 -1.692 -7.148 -6.704 1.00 0.25 O ATOM 623 CB LYS A 31 -1.281 -8.381 -3.702 1.00 0.31 C ATOM 624 CG LYS A 31 0.074 -7.891 -4.177 1.00 0.38 C ATOM 625 CD LYS A 31 1.137 -8.072 -3.109 1.00 0.55 C ATOM 626 CE LYS A 31 0.661 -7.598 -1.745 1.00 0.64 C ATOM 627 NZ LYS A 31 1.714 -7.748 -0.705 1.00 0.91 N ATOM 0 H LYS A 31 -1.359 -9.546 -6.310 1.00 0.20 H new ATOM 0 HA LYS A 31 -3.313 -8.554 -4.340 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -1.646 -7.710 -2.925 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -1.160 -9.363 -3.244 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.364 -8.435 -5.076 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.006 -6.838 -4.449 1.00 0.38 H new ATOM 0 HD2 LYS A 31 1.416 -9.124 -3.050 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.033 -7.520 -3.392 1.00 0.55 H new ATOM 0 HE2 LYS A 31 0.361 -6.552 -1.809 1.00 0.64 H new ATOM 0 HE3 LYS A 31 -0.222 -8.166 -1.452 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 1.323 -7.494 0.224 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 2.043 -8.734 -0.684 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 2.513 -7.121 -0.927 1.00 0.91 H new ATOM 641 N LEU A 32 -3.166 -6.251 -5.265 1.00 0.27 N ATOM 642 CA LEU A 32 -3.214 -4.953 -5.920 1.00 0.30 C ATOM 643 C LEU A 32 -2.435 -3.957 -5.084 1.00 0.29 C ATOM 644 O LEU A 32 -2.076 -4.257 -3.959 1.00 0.33 O ATOM 645 CB LEU A 32 -4.657 -4.473 -6.097 1.00 0.43 C ATOM 646 CG LEU A 32 -5.444 -4.304 -4.798 1.00 0.53 C ATOM 647 CD1 LEU A 32 -5.412 -2.854 -4.336 1.00 0.57 C ATOM 648 CD2 LEU A 32 -6.876 -4.786 -4.974 1.00 0.75 C ATOM 0 H LEU A 32 -3.801 -6.341 -4.472 1.00 0.27 H new ATOM 0 HA LEU A 32 -2.771 -5.041 -6.912 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -4.645 -3.519 -6.624 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -5.185 -5.182 -6.734 1.00 0.43 H new ATOM 0 HG LEU A 32 -4.973 -4.915 -4.028 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -5.978 -2.755 -3.410 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -4.380 -2.549 -4.165 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -5.856 -2.218 -5.102 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -7.421 -4.658 -4.039 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -7.361 -4.206 -5.759 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -6.874 -5.840 -5.251 1.00 0.75 H new ATOM 660 N GLY A 33 -2.140 -2.795 -5.626 1.00 0.29 N ATOM 661 CA GLY A 33 -1.445 -1.793 -4.848 1.00 0.29 C ATOM 662 C GLY A 33 -2.164 -0.465 -4.856 1.00 0.30 C ATOM 663 O GLY A 33 -2.893 -0.162 -5.799 1.00 0.41 O ATOM 0 H GLY A 33 -2.365 -2.524 -6.583 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -1.340 -2.141 -3.820 1.00 0.29 H new ATOM 0 HA3 GLY A 33 -0.438 -1.662 -5.244 1.00 0.29 H new ATOM 667 N ILE A 34 -2.002 0.314 -3.794 1.00 0.26 N ATOM 668 CA ILE A 34 -2.480 1.683 -3.808 1.00 0.30 C ATOM 669 C ILE A 34 -1.314 2.617 -4.124 1.00 0.29 C ATOM 670 O ILE A 34 -0.278 2.582 -3.450 1.00 0.27 O ATOM 671 CB ILE A 34 -3.167 2.129 -2.488 1.00 0.34 C ATOM 672 CG1 ILE A 34 -2.157 2.368 -1.359 1.00 0.35 C ATOM 673 CG2 ILE A 34 -4.201 1.097 -2.063 1.00 0.36 C ATOM 674 CD1 ILE A 34 -2.593 3.436 -0.379 1.00 1.16 C ATOM 0 H ILE A 34 -1.550 0.024 -2.927 1.00 0.26 H new ATOM 0 HA ILE A 34 -3.249 1.737 -4.579 1.00 0.30 H new ATOM 0 HB ILE A 34 -3.662 3.080 -2.683 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -1.998 1.434 -0.820 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -1.199 2.653 -1.793 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.677 1.419 -1.137 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -4.956 0.996 -2.843 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -3.712 0.136 -1.905 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -1.833 3.554 0.393 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.725 4.381 -0.906 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -3.536 3.143 0.082 1.00 1.16 H new ATOM 686 N ASP A 35 -1.444 3.411 -5.171 1.00 0.36 N ATOM 687 CA ASP A 35 -0.405 4.370 -5.496 1.00 0.37 C ATOM 688 C ASP A 35 -0.863 5.775 -5.135 1.00 0.38 C ATOM 689 O ASP A 35 -1.926 6.237 -5.553 1.00 0.51 O ATOM 690 CB ASP A 35 0.011 4.281 -6.974 1.00 0.53 C ATOM 691 CG ASP A 35 -1.052 4.764 -7.940 1.00 1.15 C ATOM 692 OD1 ASP A 35 -2.083 4.076 -8.088 1.00 1.94 O ATOM 693 OD2 ASP A 35 -0.848 5.833 -8.571 1.00 1.40 O ATOM 0 H ASP A 35 -2.245 3.412 -5.802 1.00 0.36 H new ATOM 0 HA ASP A 35 0.478 4.128 -4.905 1.00 0.37 H new ATOM 0 HB2 ASP A 35 0.917 4.868 -7.122 1.00 0.53 H new ATOM 0 HB3 ASP A 35 0.260 3.246 -7.210 1.00 0.53 H new ATOM 698 N ALA A 36 -0.067 6.439 -4.320 1.00 0.34 N ATOM 699 CA ALA A 36 -0.401 7.767 -3.841 1.00 0.42 C ATOM 700 C ALA A 36 0.822 8.669 -3.886 1.00 0.46 C ATOM 701 O ALA A 36 1.936 8.218 -3.602 1.00 0.49 O ATOM 702 CB ALA A 36 -0.955 7.688 -2.428 1.00 0.48 C ATOM 0 H ALA A 36 0.822 6.078 -3.973 1.00 0.34 H new ATOM 0 HA ALA A 36 -1.165 8.194 -4.491 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -1.203 8.690 -2.078 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.853 7.070 -2.423 1.00 0.48 H new ATOM 0 HB3 ALA A 36 -0.208 7.247 -1.768 1.00 0.48 H new ATOM 708 N PRO A 37 0.627 9.957 -4.218 1.00 0.54 N ATOM 709 CA PRO A 37 1.726 10.923 -4.372 1.00 0.63 C ATOM 710 C PRO A 37 2.332 11.371 -3.038 1.00 0.61 C ATOM 711 O PRO A 37 2.754 12.520 -2.892 1.00 0.65 O ATOM 712 CB PRO A 37 1.059 12.101 -5.088 1.00 0.71 C ATOM 713 CG PRO A 37 -0.376 12.025 -4.700 1.00 0.77 C ATOM 714 CD PRO A 37 -0.689 10.570 -4.489 1.00 0.62 C ATOM 0 HA PRO A 37 2.567 10.490 -4.914 1.00 0.63 H new ATOM 0 HB2 PRO A 37 1.501 13.050 -4.783 1.00 0.71 H new ATOM 0 HB3 PRO A 37 1.180 12.026 -6.169 1.00 0.71 H new ATOM 0 HG2 PRO A 37 -0.562 12.597 -3.791 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -1.011 12.449 -5.478 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -1.376 10.426 -3.655 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -1.160 10.131 -5.369 1.00 0.62 H new ATOM 722 N LYS A 38 2.381 10.448 -2.079 1.00 0.59 N ATOM 723 CA LYS A 38 3.046 10.667 -0.793 1.00 0.63 C ATOM 724 C LYS A 38 2.364 11.739 0.041 1.00 0.68 C ATOM 725 O LYS A 38 2.960 12.306 0.957 1.00 1.12 O ATOM 726 CB LYS A 38 4.517 10.996 -1.011 1.00 0.73 C ATOM 727 CG LYS A 38 5.287 9.812 -1.556 1.00 1.19 C ATOM 728 CD LYS A 38 5.465 8.748 -0.501 1.00 0.90 C ATOM 729 CE LYS A 38 6.728 9.002 0.305 1.00 0.92 C ATOM 730 NZ LYS A 38 7.952 8.927 -0.532 1.00 1.86 N ATOM 0 H LYS A 38 1.960 9.524 -2.171 1.00 0.59 H new ATOM 0 HA LYS A 38 2.970 9.740 -0.225 1.00 0.63 H new ATOM 0 HB2 LYS A 38 4.603 11.834 -1.703 1.00 0.73 H new ATOM 0 HB3 LYS A 38 4.961 11.315 -0.068 1.00 0.73 H new ATOM 0 HG2 LYS A 38 4.759 9.394 -2.413 1.00 1.19 H new ATOM 0 HG3 LYS A 38 6.263 10.142 -1.913 1.00 1.19 H new ATOM 0 HD2 LYS A 38 4.600 8.737 0.162 1.00 0.90 H new ATOM 0 HD3 LYS A 38 5.518 7.766 -0.972 1.00 0.90 H new ATOM 0 HE2 LYS A 38 6.668 9.986 0.771 1.00 0.92 H new ATOM 0 HE3 LYS A 38 6.796 8.271 1.111 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 8.754 8.617 0.053 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 7.803 8.247 -1.304 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 8.157 9.865 -0.932 1.00 1.86 H new ATOM 744 N HIS A 39 1.102 11.986 -0.273 1.00 0.67 N ATOM 745 CA HIS A 39 0.248 12.819 0.563 1.00 0.67 C ATOM 746 C HIS A 39 0.110 12.187 1.952 1.00 0.62 C ATOM 747 O HIS A 39 0.605 11.081 2.200 1.00 0.70 O ATOM 748 CB HIS A 39 -1.150 12.953 -0.081 1.00 0.69 C ATOM 749 CG HIS A 39 -1.961 11.685 -0.032 1.00 0.60 C ATOM 750 ND1 HIS A 39 -1.400 10.462 0.246 1.00 0.57 N ATOM 751 CD2 HIS A 39 -3.292 11.461 -0.165 1.00 0.59 C ATOM 752 CE1 HIS A 39 -2.332 9.547 0.293 1.00 0.55 C ATOM 753 NE2 HIS A 39 -3.500 10.116 0.046 1.00 0.54 N ATOM 0 H HIS A 39 0.643 11.619 -1.107 1.00 0.67 H new ATOM 0 HA HIS A 39 0.698 13.807 0.656 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -1.700 13.746 0.426 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -1.034 13.260 -1.120 1.00 0.69 H new ATOM 0 HD2 HIS A 39 -4.047 12.199 -0.393 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -2.174 8.499 0.500 1.00 0.55 H new ATOM 0 HE2 HIS A 39 -4.402 9.640 0.017 1.00 0.54 H new ATOM 762 N ILE A 40 -0.599 12.859 2.829 1.00 0.63 N ATOM 763 CA ILE A 40 -0.997 12.271 4.087 1.00 0.64 C ATOM 764 C ILE A 40 -2.183 11.372 3.809 1.00 0.44 C ATOM 765 O ILE A 40 -2.945 11.627 2.876 1.00 0.44 O ATOM 766 CB ILE A 40 -1.409 13.325 5.140 1.00 0.85 C ATOM 767 CG1 ILE A 40 -2.743 13.987 4.750 1.00 0.90 C ATOM 768 CG2 ILE A 40 -0.311 14.364 5.316 1.00 1.06 C ATOM 769 CD1 ILE A 40 -2.639 15.053 3.675 1.00 1.02 C ATOM 0 H ILE A 40 -0.914 13.820 2.693 1.00 0.63 H new ATOM 0 HA ILE A 40 -0.146 11.727 4.497 1.00 0.64 H new ATOM 0 HB ILE A 40 -1.551 12.822 6.096 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -3.429 13.213 4.408 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -3.185 14.433 5.641 1.00 0.90 H new ATOM 0 HG21 ILE A 40 -0.620 15.097 6.061 1.00 1.06 H new ATOM 0 HG22 ILE A 40 0.604 13.874 5.647 1.00 1.06 H new ATOM 0 HG23 ILE A 40 -0.130 14.867 4.366 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -3.629 15.460 3.469 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -1.982 15.853 4.018 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -2.231 14.613 2.765 1.00 1.02 H new ATOM 781 N ASP A 41 -2.345 10.329 4.577 1.00 0.43 N ATOM 782 CA ASP A 41 -3.451 9.432 4.342 1.00 0.34 C ATOM 783 C ASP A 41 -4.615 9.763 5.246 1.00 0.31 C ATOM 784 O ASP A 41 -4.509 9.727 6.471 1.00 0.38 O ATOM 785 CB ASP A 41 -3.019 7.972 4.453 1.00 0.54 C ATOM 786 CG ASP A 41 -2.181 7.647 5.666 1.00 0.90 C ATOM 787 OD1 ASP A 41 -1.079 8.211 5.783 1.00 1.36 O ATOM 788 OD2 ASP A 41 -2.647 6.874 6.528 1.00 1.05 O ATOM 0 H ASP A 41 -1.739 10.079 5.358 1.00 0.43 H new ATOM 0 HA ASP A 41 -3.794 9.574 3.317 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -3.910 7.345 4.467 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -2.456 7.706 3.559 1.00 0.54 H new ATOM 793 N ILE A 42 -5.724 10.104 4.612 1.00 0.28 N ATOM 794 CA ILE A 42 -6.915 10.543 5.310 1.00 0.30 C ATOM 795 C ILE A 42 -7.646 9.341 5.863 1.00 0.29 C ATOM 796 O ILE A 42 -7.580 8.256 5.291 1.00 0.31 O ATOM 797 CB ILE A 42 -7.859 11.310 4.360 1.00 0.38 C ATOM 798 CG1 ILE A 42 -7.061 12.286 3.495 1.00 0.41 C ATOM 799 CG2 ILE A 42 -8.936 12.046 5.146 1.00 0.47 C ATOM 800 CD1 ILE A 42 -6.367 13.380 4.281 1.00 1.28 C ATOM 0 H ILE A 42 -5.822 10.083 3.597 1.00 0.28 H new ATOM 0 HA ILE A 42 -6.613 11.208 6.119 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.351 10.589 3.707 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -6.314 11.728 2.931 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -7.732 12.744 2.769 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -9.590 12.579 4.456 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.522 11.328 5.720 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -8.468 12.758 5.826 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -5.823 14.031 3.596 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -7.109 13.965 4.824 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -5.669 12.933 4.989 1.00 1.28 H new ATOM 812 N HIS A 43 -8.303 9.518 6.995 1.00 0.31 N ATOM 813 CA HIS A 43 -9.093 8.452 7.582 1.00 0.33 C ATOM 814 C HIS A 43 -10.389 9.037 8.106 1.00 0.45 C ATOM 815 O HIS A 43 -10.514 10.251 8.228 1.00 0.52 O ATOM 816 CB HIS A 43 -8.339 7.735 8.706 1.00 0.30 C ATOM 817 CG HIS A 43 -6.908 7.435 8.374 1.00 0.27 C ATOM 818 ND1 HIS A 43 -5.848 7.878 9.130 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.363 6.741 7.346 1.00 0.23 C ATOM 820 CE1 HIS A 43 -4.719 7.473 8.582 1.00 0.38 C ATOM 821 NE2 HIS A 43 -5.001 6.778 7.501 1.00 0.28 N ATOM 0 H HIS A 43 -8.305 10.389 7.525 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.300 7.708 6.813 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.373 8.350 9.605 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -8.852 6.802 8.939 1.00 0.30 H new ATOM 0 HD2 HIS A 43 -6.902 6.249 6.550 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -3.728 7.678 8.958 1.00 0.38 H new ATOM 0 HE2 HIS A 43 -4.320 6.340 6.881 1.00 0.28 H new ATOM 830 N ARG A 44 -11.348 8.182 8.411 1.00 0.52 N ATOM 831 CA ARG A 44 -12.675 8.658 8.783 1.00 0.70 C ATOM 832 C ARG A 44 -12.773 8.824 10.295 1.00 0.87 C ATOM 833 O ARG A 44 -12.971 9.927 10.797 1.00 1.74 O ATOM 834 CB ARG A 44 -13.753 7.702 8.261 1.00 0.99 C ATOM 835 CG ARG A 44 -15.146 8.313 8.244 1.00 1.38 C ATOM 836 CD ARG A 44 -15.167 9.629 7.474 1.00 1.75 C ATOM 837 NE ARG A 44 -14.728 9.476 6.084 1.00 2.71 N ATOM 838 CZ ARG A 44 -13.987 10.376 5.433 1.00 3.43 C ATOM 839 NH1 ARG A 44 -13.540 11.456 6.063 1.00 3.41 N ATOM 840 NH2 ARG A 44 -13.679 10.186 4.157 1.00 4.52 N ATOM 0 H ARG A 44 -11.240 7.168 8.410 1.00 0.52 H new ATOM 0 HA ARG A 44 -12.840 9.633 8.324 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -13.490 7.387 7.251 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -13.765 6.806 8.882 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -15.847 7.613 7.789 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -15.483 8.483 9.267 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -16.177 10.038 7.489 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -14.523 10.350 7.977 1.00 1.75 H new ATOM 0 HE ARG A 44 -15.005 8.631 5.584 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -13.762 11.601 7.048 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -12.974 12.141 5.562 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -14.008 9.351 3.672 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -13.113 10.874 3.661 1.00 4.52 H new ATOM 854 N LYS A 45 -12.641 7.719 11.005 1.00 0.90 N ATOM 855 CA LYS A 45 -12.527 7.732 12.455 1.00 0.97 C ATOM 856 C LYS A 45 -11.318 6.884 12.818 1.00 1.10 C ATOM 857 O LYS A 45 -10.359 7.355 13.430 1.00 2.07 O ATOM 858 CB LYS A 45 -13.815 7.181 13.089 1.00 1.13 C ATOM 859 CG LYS A 45 -13.935 7.396 14.595 1.00 1.58 C ATOM 860 CD LYS A 45 -13.048 6.451 15.388 1.00 2.14 C ATOM 861 CE LYS A 45 -13.240 6.628 16.883 1.00 2.99 C ATOM 862 NZ LYS A 45 -14.608 6.241 17.317 1.00 3.41 N ATOM 0 H LYS A 45 -12.610 6.786 10.594 1.00 0.90 H new ATOM 0 HA LYS A 45 -12.394 8.745 12.834 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -14.671 7.648 12.601 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -13.875 6.112 12.884 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -13.670 8.426 14.834 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -14.973 7.256 14.898 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -13.273 5.421 15.111 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -12.004 6.629 15.131 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -12.506 6.025 17.417 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -13.055 7.668 17.152 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -14.630 6.148 18.353 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -15.286 6.972 17.021 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -14.866 5.332 16.882 1.00 3.41 H new ATOM 876 N GLU A 46 -11.379 5.636 12.402 1.00 0.79 N ATOM 877 CA GLU A 46 -10.238 4.749 12.450 1.00 0.83 C ATOM 878 C GLU A 46 -9.595 4.758 11.070 1.00 0.92 C ATOM 879 O GLU A 46 -10.198 5.255 10.112 1.00 1.78 O ATOM 880 CB GLU A 46 -10.683 3.333 12.852 1.00 0.95 C ATOM 881 CG GLU A 46 -9.537 2.363 13.086 1.00 1.87 C ATOM 882 CD GLU A 46 -8.500 2.919 14.035 1.00 2.53 C ATOM 883 OE1 GLU A 46 -8.640 2.730 15.260 1.00 2.94 O ATOM 884 OE2 GLU A 46 -7.546 3.564 13.559 1.00 3.10 O ATOM 0 H GLU A 46 -12.223 5.209 12.021 1.00 0.79 H new ATOM 0 HA GLU A 46 -9.516 5.081 13.196 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -11.282 3.397 13.761 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -11.330 2.932 12.072 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -9.930 1.429 13.488 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -9.064 2.126 12.133 1.00 1.87 H new ATOM 891 N ILE A 47 -8.382 4.250 10.946 1.00 0.52 N ATOM 892 CA ILE A 47 -7.740 4.240 9.652 1.00 0.42 C ATOM 893 C ILE A 47 -8.468 3.294 8.703 1.00 0.37 C ATOM 894 O ILE A 47 -8.606 2.099 8.960 1.00 0.40 O ATOM 895 CB ILE A 47 -6.245 3.875 9.704 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.035 2.424 10.144 1.00 0.53 C ATOM 897 CG2 ILE A 47 -5.500 4.819 10.637 1.00 0.52 C ATOM 898 CD1 ILE A 47 -4.604 1.945 10.022 1.00 0.61 C ATOM 0 H ILE A 47 -7.835 3.849 11.708 1.00 0.52 H new ATOM 0 HA ILE A 47 -7.799 5.264 9.282 1.00 0.42 H new ATOM 0 HB ILE A 47 -5.845 3.980 8.696 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -6.355 2.319 11.181 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -6.676 1.777 9.545 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -4.445 4.547 10.663 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -5.603 5.843 10.277 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -5.918 4.744 11.641 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -4.538 0.909 10.353 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.284 2.015 8.982 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -3.958 2.566 10.643 1.00 0.61 H new ATOM 910 N TYR A 48 -8.978 3.852 7.626 1.00 0.32 N ATOM 911 CA TYR A 48 -9.700 3.074 6.644 1.00 0.30 C ATOM 912 C TYR A 48 -8.768 2.573 5.545 1.00 0.29 C ATOM 913 O TYR A 48 -9.156 1.767 4.704 1.00 0.30 O ATOM 914 CB TYR A 48 -10.875 3.884 6.086 1.00 0.29 C ATOM 915 CG TYR A 48 -10.524 5.151 5.334 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.541 5.177 4.354 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.227 6.316 5.585 1.00 0.32 C ATOM 918 CE1 TYR A 48 -9.266 6.330 3.650 1.00 0.23 C ATOM 919 CE2 TYR A 48 -10.957 7.475 4.895 1.00 0.33 C ATOM 920 CZ TYR A 48 -9.979 7.480 3.927 1.00 0.29 C ATOM 921 OH TYR A 48 -9.718 8.633 3.235 1.00 0.31 O ATOM 0 H TYR A 48 -8.905 4.846 7.408 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.112 2.189 7.130 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.448 3.239 5.420 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.531 4.150 6.915 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -8.982 4.278 4.139 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.002 6.315 6.337 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.500 6.334 2.889 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -11.510 8.377 5.112 1.00 0.33 H new ATOM 0 HH TYR A 48 -10.506 8.884 2.709 1.00 0.31 H new ATOM 931 N LEU A 49 -7.532 3.052 5.571 1.00 0.29 N ATOM 932 CA LEU A 49 -6.575 2.765 4.519 1.00 0.29 C ATOM 933 C LEU A 49 -5.699 1.607 4.933 1.00 0.30 C ATOM 934 O LEU A 49 -5.872 0.492 4.452 1.00 0.36 O ATOM 935 CB LEU A 49 -5.723 4.004 4.218 1.00 0.36 C ATOM 936 CG LEU A 49 -6.032 4.701 2.894 1.00 0.40 C ATOM 937 CD1 LEU A 49 -5.353 6.060 2.832 1.00 0.60 C ATOM 938 CD2 LEU A 49 -5.587 3.834 1.726 1.00 0.67 C ATOM 0 H LEU A 49 -7.169 3.646 6.317 1.00 0.29 H new ATOM 0 HA LEU A 49 -7.114 2.495 3.611 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -5.856 4.722 5.028 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -4.673 3.712 4.220 1.00 0.36 H new ATOM 0 HG LEU A 49 -7.109 4.852 2.828 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -5.586 6.540 1.881 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -5.712 6.684 3.651 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -4.274 5.932 2.919 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -5.813 4.342 0.789 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -4.514 3.656 1.793 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -6.115 2.881 1.758 1.00 0.67 H new ATOM 950 N THR A 50 -4.758 1.887 5.830 1.00 0.31 N ATOM 951 CA THR A 50 -3.895 0.858 6.385 1.00 0.36 C ATOM 952 C THR A 50 -2.873 0.373 5.349 1.00 0.41 C ATOM 953 O THR A 50 -2.032 -0.474 5.623 1.00 0.75 O ATOM 954 CB THR A 50 -4.759 -0.308 6.928 1.00 0.41 C ATOM 955 OG1 THR A 50 -5.720 0.193 7.866 1.00 0.94 O ATOM 956 CG2 THR A 50 -3.922 -1.391 7.593 1.00 0.93 C ATOM 0 H THR A 50 -4.576 2.825 6.188 1.00 0.31 H new ATOM 0 HA THR A 50 -3.326 1.281 7.213 1.00 0.36 H new ATOM 0 HB THR A 50 -5.263 -0.758 6.073 1.00 0.41 H new ATOM 0 HG1 THR A 50 -6.264 -0.548 8.204 1.00 0.94 H new ATOM 0 HG21 THR A 50 -4.575 -2.184 7.956 1.00 0.93 H new ATOM 0 HG22 THR A 50 -3.219 -1.803 6.869 1.00 0.93 H new ATOM 0 HG23 THR A 50 -3.372 -0.963 8.431 1.00 0.93 H new ATOM 964 N ILE A 51 -2.920 0.965 4.169 1.00 0.34 N ATOM 965 CA ILE A 51 -2.007 0.597 3.104 1.00 0.38 C ATOM 966 C ILE A 51 -0.762 1.469 3.170 1.00 0.35 C ATOM 967 O ILE A 51 0.311 1.015 3.564 1.00 0.36 O ATOM 968 CB ILE A 51 -2.665 0.748 1.744 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.139 0.457 1.891 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.027 -0.209 0.744 1.00 0.61 C ATOM 971 CD1 ILE A 51 -4.464 -1.001 1.998 1.00 0.83 C ATOM 0 H ILE A 51 -3.581 1.703 3.925 1.00 0.34 H new ATOM 0 HA ILE A 51 -1.731 -0.449 3.237 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.528 1.763 1.372 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.513 0.968 2.778 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.669 0.875 1.035 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -2.506 -0.092 -0.228 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -0.964 0.015 0.654 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.154 -1.235 1.090 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -5.542 -1.127 2.101 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -4.122 -1.517 1.101 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -3.965 -1.422 2.871 1.00 0.83 H new ATOM 983 N GLN A 52 -0.913 2.746 2.827 1.00 0.36 N ATOM 984 CA GLN A 52 0.207 3.667 2.931 1.00 0.39 C ATOM 985 C GLN A 52 0.406 4.083 4.381 1.00 0.38 C ATOM 986 O GLN A 52 1.387 4.716 4.714 1.00 0.53 O ATOM 987 CB GLN A 52 0.028 4.918 2.066 1.00 0.47 C ATOM 988 CG GLN A 52 -0.721 6.048 2.748 1.00 0.60 C ATOM 989 CD GLN A 52 -0.390 7.400 2.144 1.00 0.85 C ATOM 990 OE1 GLN A 52 -0.161 7.521 0.939 1.00 0.89 O ATOM 991 NE2 GLN A 52 -0.310 8.414 2.988 1.00 1.32 N ATOM 0 H GLN A 52 -1.781 3.156 2.482 1.00 0.36 H new ATOM 0 HA GLN A 52 1.085 3.137 2.563 1.00 0.39 H new ATOM 0 HB2 GLN A 52 1.011 5.280 1.764 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -0.504 4.643 1.156 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -1.794 5.870 2.670 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -0.475 6.056 3.810 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -0.508 8.270 3.978 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -0.050 9.340 2.649 1.00 1.32 H new ATOM 1000 N GLU A 53 -0.539 3.738 5.240 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.385 4.015 6.660 1.00 0.32 C ATOM 1002 C GLU A 53 0.663 3.051 7.207 1.00 0.32 C ATOM 1003 O GLU A 53 1.431 3.379 8.109 1.00 0.39 O ATOM 1004 CB GLU A 53 -1.738 3.862 7.371 1.00 0.39 C ATOM 1005 CG GLU A 53 -1.877 4.645 8.679 1.00 0.66 C ATOM 1006 CD GLU A 53 -1.101 4.052 9.838 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -1.228 2.837 10.080 1.00 1.89 O ATOM 1008 OE2 GLU A 53 -0.392 4.811 10.536 1.00 1.41 O ATOM 0 H GLU A 53 -1.410 3.272 4.985 1.00 0.31 H new ATOM 0 HA GLU A 53 -0.052 5.039 6.832 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.527 4.180 6.690 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -1.904 2.805 7.579 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -1.540 5.669 8.515 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -2.932 4.696 8.950 1.00 0.66 H new ATOM 1015 N GLU A 54 0.706 1.866 6.608 1.00 0.33 N ATOM 1016 CA GLU A 54 1.765 0.912 6.872 1.00 0.39 C ATOM 1017 C GLU A 54 3.060 1.365 6.204 1.00 0.43 C ATOM 1018 O GLU A 54 4.148 1.181 6.745 1.00 0.54 O ATOM 1019 CB GLU A 54 1.364 -0.478 6.376 1.00 0.47 C ATOM 1020 CG GLU A 54 0.444 -1.208 7.336 1.00 0.56 C ATOM 1021 CD GLU A 54 1.044 -1.339 8.721 1.00 1.15 C ATOM 1022 OE1 GLU A 54 0.839 -0.428 9.551 1.00 1.84 O ATOM 1023 OE2 GLU A 54 1.727 -2.350 8.984 1.00 1.46 O ATOM 0 H GLU A 54 0.012 1.546 5.932 1.00 0.33 H new ATOM 0 HA GLU A 54 1.929 0.859 7.948 1.00 0.39 H new ATOM 0 HB2 GLU A 54 0.870 -0.384 5.409 1.00 0.47 H new ATOM 0 HB3 GLU A 54 2.263 -1.075 6.218 1.00 0.47 H new ATOM 0 HG2 GLU A 54 -0.505 -0.675 7.402 1.00 0.56 H new ATOM 0 HG3 GLU A 54 0.225 -2.200 6.942 1.00 0.56 H new ATOM 1030 N ASN A 55 2.931 1.972 5.030 1.00 0.41 N ATOM 1031 CA ASN A 55 4.090 2.488 4.308 1.00 0.50 C ATOM 1032 C ASN A 55 4.308 3.955 4.624 1.00 0.57 C ATOM 1033 O ASN A 55 4.893 4.282 5.655 1.00 1.17 O ATOM 1034 CB ASN A 55 3.907 2.315 2.797 1.00 0.62 C ATOM 1035 CG ASN A 55 5.154 2.663 1.993 1.00 1.36 C ATOM 1036 OD1 ASN A 55 5.360 3.813 1.608 1.00 1.97 O ATOM 1037 ND2 ASN A 55 5.978 1.665 1.703 1.00 1.85 N ATOM 0 H ASN A 55 2.039 2.119 4.558 1.00 0.41 H new ATOM 0 HA ASN A 55 4.963 1.920 4.629 1.00 0.50 H new ATOM 0 HB2 ASN A 55 3.625 1.283 2.588 1.00 0.62 H new ATOM 0 HB3 ASN A 55 3.082 2.944 2.464 1.00 0.62 H new ATOM 0 HD21 ASN A 55 6.813 1.839 1.144 1.00 1.85 H new ATOM 0 HD22 ASN A 55 5.776 0.723 2.039 1.00 1.85 H new ATOM 1044 N ASN A 56 3.820 4.823 3.725 1.00 0.67 N ATOM 1045 CA ASN A 56 4.011 6.273 3.806 1.00 0.75 C ATOM 1046 C ASN A 56 5.478 6.612 3.545 1.00 0.99 C ATOM 1047 O ASN A 56 5.804 7.438 2.698 1.00 1.50 O ATOM 1048 CB ASN A 56 3.536 6.807 5.165 1.00 0.71 C ATOM 1049 CG ASN A 56 3.480 8.328 5.231 1.00 0.84 C ATOM 1050 OD1 ASN A 56 4.234 9.029 4.555 1.00 1.28 O ATOM 1051 ND2 ASN A 56 2.584 8.851 6.052 1.00 0.91 N ATOM 0 H ASN A 56 3.276 4.531 2.913 1.00 0.67 H new ATOM 0 HA ASN A 56 3.407 6.761 3.041 1.00 0.75 H new ATOM 0 HB2 ASN A 56 2.546 6.405 5.379 1.00 0.71 H new ATOM 0 HB3 ASN A 56 4.204 6.441 5.945 1.00 0.71 H new ATOM 0 HD21 ASN A 56 2.502 9.864 6.139 1.00 0.91 H new ATOM 0 HD22 ASN A 56 1.975 8.241 6.598 1.00 0.91 H new