USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=8 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= -7.11! C(o=-14!,f=-27!) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -2.63! C(o=-14!,f=-17!) USER MOD Set 1.3: A 52 GLN : amide:sc= -3.97! C(o=-14!,f=-22!) USER MOD Set 1.4: A 56 ASN : amide:sc= -0.0763 K(o=-14,f=-21!) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 7 LYS NZ :NH3+ -126:sc= 0.942 (180deg=-0.0216) USER MOD Set 2.3: A 29 GLN : amide:sc= 0.394 K(o=1.3,f=-3.5) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.74) USER MOD Single : A -1 ARG N :NH3+ -111:sc= 0.144 (180deg=-0.00846) USER MOD Single : A 13 GLN : amide:sc= -1.4 K(o=-1.4,f=-1.9) USER MOD Single : A 21 LYS NZ :NH3+ 177:sc= -9.86! (180deg=-10.1!) USER MOD Single : A 31 LYS NZ :NH3+ 176:sc= 1.15 (180deg=1.01) USER MOD Single : A 38 LYS NZ :NH3+ 151:sc= -0.999 (180deg=-2.18!) USER MOD Single : A 43 HIS : no HD1:sc= -3.29 X(o=-3.3,f=-3.1!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc=-0.00649 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.02 K(o=-2,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 7.054 9.086 -3.920 1.00 0.82 N ATOM 108 CA ARG A -1 5.788 8.403 -3.746 1.00 0.69 C ATOM 109 C ARG A -1 5.978 7.153 -2.906 1.00 0.61 C ATOM 110 O ARG A -1 7.108 6.718 -2.669 1.00 0.73 O ATOM 111 CB ARG A -1 5.177 8.041 -5.102 1.00 0.76 C ATOM 112 CG ARG A -1 5.937 6.959 -5.845 1.00 0.86 C ATOM 113 CD ARG A -1 5.278 6.627 -7.173 1.00 1.44 C ATOM 114 NE ARG A -1 5.188 7.788 -8.056 1.00 1.94 N ATOM 115 CZ ARG A -1 4.151 8.030 -8.857 1.00 2.72 C ATOM 116 NH1 ARG A -1 3.099 7.221 -8.866 1.00 3.04 N ATOM 117 NH2 ARG A -1 4.165 9.095 -9.644 1.00 3.51 N ATOM 0 H1 ARG A -1 7.040 9.983 -3.394 1.00 0.82 H new ATOM 0 H2 ARG A -1 7.824 8.486 -3.561 1.00 0.82 H new ATOM 0 H3 ARG A -1 7.208 9.279 -4.930 1.00 0.82 H new ATOM 0 HA ARG A -1 5.103 9.075 -3.229 1.00 0.69 H new ATOM 0 HB2 ARG A -1 4.149 7.712 -4.951 1.00 0.76 H new ATOM 0 HB3 ARG A -1 5.137 8.936 -5.723 1.00 0.76 H new ATOM 0 HG2 ARG A -1 6.962 7.287 -6.018 1.00 0.86 H new ATOM 0 HG3 ARG A -1 5.989 6.061 -5.229 1.00 0.86 H new ATOM 0 HD2 ARG A -1 5.844 5.839 -7.670 1.00 1.44 H new ATOM 0 HD3 ARG A -1 4.278 6.234 -6.991 1.00 1.44 H new ATOM 0 HE ARG A -1 5.963 8.451 -8.059 1.00 1.94 H new ATOM 0 HH11 ARG A -1 3.079 6.404 -8.256 1.00 3.04 H new ATOM 0 HH12 ARG A -1 2.311 7.416 -9.483 1.00 3.04 H new ATOM 0 HH21 ARG A -1 4.967 9.725 -9.635 1.00 3.51 H new ATOM 0 HH22 ARG A -1 3.374 9.285 -10.259 1.00 3.51 H new ATOM 131 N HIS A 0 4.880 6.589 -2.443 1.00 0.50 N ATOM 132 CA HIS A 0 4.927 5.357 -1.679 1.00 0.53 C ATOM 133 C HIS A 0 3.993 4.324 -2.296 1.00 0.44 C ATOM 134 O HIS A 0 2.826 4.611 -2.558 1.00 0.41 O ATOM 135 CB HIS A 0 4.578 5.603 -0.200 1.00 0.61 C ATOM 136 CG HIS A 0 3.300 6.353 0.036 1.00 0.57 C ATOM 137 ND1 HIS A 0 3.236 7.514 0.766 1.00 0.79 N ATOM 138 CD2 HIS A 0 2.034 6.086 -0.339 1.00 0.51 C ATOM 139 CE1 HIS A 0 1.987 7.930 0.825 1.00 0.85 C ATOM 140 NE2 HIS A 0 1.232 7.079 0.162 1.00 0.66 N ATOM 0 H HIS A 0 3.942 6.965 -2.583 1.00 0.50 H new ATOM 0 HA HIS A 0 5.946 4.970 -1.713 1.00 0.53 H new ATOM 0 HB2 HIS A 0 4.515 4.640 0.307 1.00 0.61 H new ATOM 0 HB3 HIS A 0 5.396 6.155 0.263 1.00 0.61 H new ATOM 0 HD2 HIS A 0 1.709 5.241 -0.928 1.00 0.51 H new ATOM 0 HE1 HIS A 0 1.641 8.819 1.332 1.00 0.85 H new ATOM 0 HE2 HIS A 0 0.221 7.147 0.041 1.00 0.66 H new ATOM 149 N MET A 1 4.512 3.140 -2.555 1.00 0.50 N ATOM 150 CA MET A 1 3.698 2.059 -3.083 1.00 0.47 C ATOM 151 C MET A 1 3.662 0.913 -2.087 1.00 0.43 C ATOM 152 O MET A 1 4.670 0.244 -1.852 1.00 0.51 O ATOM 153 CB MET A 1 4.229 1.575 -4.435 1.00 0.56 C ATOM 154 CG MET A 1 3.453 0.397 -5.005 1.00 0.56 C ATOM 155 SD MET A 1 4.072 -0.130 -6.615 1.00 0.67 S ATOM 156 CE MET A 1 2.983 -1.508 -6.962 1.00 1.75 C ATOM 0 H MET A 1 5.493 2.901 -2.409 1.00 0.50 H new ATOM 0 HA MET A 1 2.686 2.433 -3.239 1.00 0.47 H new ATOM 0 HB2 MET A 1 4.195 2.400 -5.146 1.00 0.56 H new ATOM 0 HB3 MET A 1 5.276 1.291 -4.325 1.00 0.56 H new ATOM 0 HG2 MET A 1 3.506 -0.439 -4.308 1.00 0.56 H new ATOM 0 HG3 MET A 1 2.402 0.670 -5.096 1.00 0.56 H new ATOM 0 HE1 MET A 1 3.241 -1.941 -7.928 1.00 1.75 H new ATOM 0 HE2 MET A 1 3.093 -2.264 -6.184 1.00 1.75 H new ATOM 0 HE3 MET A 1 1.951 -1.159 -6.985 1.00 1.75 H new ATOM 166 N LEU A 2 2.510 0.709 -1.482 1.00 0.34 N ATOM 167 CA LEU A 2 2.347 -0.361 -0.519 1.00 0.32 C ATOM 168 C LEU A 2 1.514 -1.464 -1.163 1.00 0.30 C ATOM 169 O LEU A 2 0.707 -1.189 -2.049 1.00 0.33 O ATOM 170 CB LEU A 2 1.706 0.192 0.765 1.00 0.33 C ATOM 171 CG LEU A 2 1.916 -0.632 2.055 1.00 0.38 C ATOM 172 CD1 LEU A 2 0.948 -1.801 2.128 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.349 -1.140 2.158 1.00 0.50 C ATOM 0 H LEU A 2 1.673 1.270 -1.640 1.00 0.34 H new ATOM 0 HA LEU A 2 3.310 -0.785 -0.234 1.00 0.32 H new ATOM 0 HB2 LEU A 2 2.096 1.196 0.935 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.634 0.291 0.595 1.00 0.33 H new ATOM 0 HG LEU A 2 1.720 0.034 2.896 1.00 0.38 H new ATOM 0 HD11 LEU A 2 1.122 -2.360 3.047 1.00 0.36 H new ATOM 0 HD12 LEU A 2 -0.076 -1.427 2.119 1.00 0.36 H new ATOM 0 HD13 LEU A 2 1.103 -2.455 1.270 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.466 -1.716 3.076 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.573 -1.775 1.300 1.00 0.50 H new ATOM 0 HD23 LEU A 2 4.035 -0.293 2.171 1.00 0.50 H new ATOM 185 N VAL A 3 1.730 -2.704 -0.763 1.00 0.42 N ATOM 186 CA VAL A 3 1.064 -3.825 -1.380 1.00 0.40 C ATOM 187 C VAL A 3 0.125 -4.544 -0.406 1.00 0.40 C ATOM 188 O VAL A 3 0.512 -4.885 0.712 1.00 0.52 O ATOM 189 CB VAL A 3 2.104 -4.812 -1.927 1.00 0.54 C ATOM 190 CG1 VAL A 3 2.653 -4.331 -3.260 1.00 1.03 C ATOM 191 CG2 VAL A 3 3.239 -5.016 -0.929 1.00 1.53 C ATOM 0 H VAL A 3 2.367 -2.956 -0.007 1.00 0.42 H new ATOM 0 HA VAL A 3 0.456 -3.437 -2.197 1.00 0.40 H new ATOM 0 HB VAL A 3 1.608 -5.770 -2.082 1.00 0.54 H new ATOM 0 HG11 VAL A 3 3.389 -5.045 -3.630 1.00 1.03 H new ATOM 0 HG12 VAL A 3 1.838 -4.244 -3.979 1.00 1.03 H new ATOM 0 HG13 VAL A 3 3.126 -3.358 -3.129 1.00 1.03 H new ATOM 0 HG21 VAL A 3 3.963 -5.720 -1.340 1.00 1.53 H new ATOM 0 HG22 VAL A 3 3.730 -4.062 -0.736 1.00 1.53 H new ATOM 0 HG23 VAL A 3 2.837 -5.412 0.003 1.00 1.53 H new ATOM 201 N LEU A 4 -1.106 -4.772 -0.848 1.00 0.34 N ATOM 202 CA LEU A 4 -2.089 -5.524 -0.074 1.00 0.41 C ATOM 203 C LEU A 4 -2.357 -6.855 -0.771 1.00 0.36 C ATOM 204 O LEU A 4 -2.698 -6.884 -1.952 1.00 0.32 O ATOM 205 CB LEU A 4 -3.411 -4.752 0.049 1.00 0.49 C ATOM 206 CG LEU A 4 -3.864 -4.386 1.474 1.00 0.96 C ATOM 207 CD1 LEU A 4 -5.331 -3.986 1.464 1.00 1.85 C ATOM 208 CD2 LEU A 4 -3.636 -5.542 2.443 1.00 1.66 C ATOM 0 H LEU A 4 -1.451 -4.443 -1.750 1.00 0.34 H new ATOM 0 HA LEU A 4 -1.688 -5.685 0.927 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -3.323 -3.831 -0.528 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -4.197 -5.346 -0.417 1.00 0.49 H new ATOM 0 HG LEU A 4 -3.264 -3.543 1.816 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -5.645 -3.728 2.476 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -5.469 -3.124 0.811 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -5.933 -4.818 1.098 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -3.966 -5.251 3.440 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -4.204 -6.412 2.112 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -2.575 -5.790 2.470 1.00 1.66 H new ATOM 220 N SER A 5 -2.222 -7.949 -0.049 1.00 0.42 N ATOM 221 CA SER A 5 -2.404 -9.261 -0.641 1.00 0.43 C ATOM 222 C SER A 5 -3.867 -9.683 -0.559 1.00 0.43 C ATOM 223 O SER A 5 -4.368 -10.022 0.510 1.00 0.55 O ATOM 224 CB SER A 5 -1.510 -10.281 0.064 1.00 0.55 C ATOM 225 OG SER A 5 -0.165 -9.828 0.120 1.00 1.19 O ATOM 0 H SER A 5 -1.988 -7.957 0.944 1.00 0.42 H new ATOM 0 HA SER A 5 -2.120 -9.216 -1.692 1.00 0.43 H new ATOM 0 HB2 SER A 5 -1.880 -10.457 1.074 1.00 0.55 H new ATOM 0 HB3 SER A 5 -1.555 -11.234 -0.463 1.00 0.55 H new ATOM 0 HG SER A 5 0.387 -10.497 0.577 1.00 1.19 H new ATOM 231 N ARG A 6 -4.549 -9.653 -1.702 1.00 0.37 N ATOM 232 CA ARG A 6 -5.966 -9.969 -1.766 1.00 0.42 C ATOM 233 C ARG A 6 -6.273 -10.623 -3.094 1.00 0.38 C ATOM 234 O ARG A 6 -6.114 -10.016 -4.154 1.00 0.37 O ATOM 235 CB ARG A 6 -6.836 -8.724 -1.562 1.00 0.50 C ATOM 236 CG ARG A 6 -7.067 -8.387 -0.098 1.00 0.96 C ATOM 237 CD ARG A 6 -8.040 -7.235 0.081 1.00 1.31 C ATOM 238 NE ARG A 6 -8.291 -6.954 1.493 1.00 1.92 N ATOM 239 CZ ARG A 6 -9.369 -6.323 1.954 1.00 2.57 C ATOM 240 NH1 ARG A 6 -10.312 -5.897 1.123 1.00 2.77 N ATOM 241 NH2 ARG A 6 -9.511 -6.128 3.256 1.00 3.50 N ATOM 0 H ARG A 6 -4.134 -9.410 -2.602 1.00 0.37 H new ATOM 0 HA ARG A 6 -6.202 -10.659 -0.956 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -6.363 -7.874 -2.053 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -7.799 -8.878 -2.049 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -7.450 -9.267 0.419 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -6.115 -8.132 0.368 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -7.641 -6.343 -0.402 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -8.981 -7.473 -0.416 1.00 1.31 H new ATOM 0 HE ARG A 6 -7.594 -7.262 2.171 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -10.215 -6.052 0.119 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -11.133 -5.415 1.488 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -8.796 -6.461 3.903 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -10.336 -5.645 3.612 1.00 3.50 H new ATOM 255 N LYS A 7 -6.759 -11.843 -3.026 1.00 0.40 N ATOM 256 CA LYS A 7 -6.874 -12.694 -4.195 1.00 0.42 C ATOM 257 C LYS A 7 -8.257 -12.525 -4.786 1.00 0.45 C ATOM 258 O LYS A 7 -9.000 -13.483 -5.000 1.00 0.61 O ATOM 259 CB LYS A 7 -6.600 -14.141 -3.783 1.00 0.47 C ATOM 260 CG LYS A 7 -5.630 -14.234 -2.610 1.00 0.64 C ATOM 261 CD LYS A 7 -4.309 -13.556 -2.898 1.00 0.77 C ATOM 262 CE LYS A 7 -3.737 -12.973 -1.623 1.00 0.66 C ATOM 263 NZ LYS A 7 -3.372 -14.039 -0.648 1.00 0.85 N ATOM 0 H LYS A 7 -7.086 -12.275 -2.161 1.00 0.40 H new ATOM 0 HA LYS A 7 -6.145 -12.418 -4.957 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -7.539 -14.624 -3.514 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -6.192 -14.688 -4.633 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -6.084 -13.779 -1.730 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -5.452 -15.283 -2.371 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -3.609 -14.273 -3.326 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -4.449 -12.767 -3.637 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -2.855 -12.377 -1.858 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -4.466 -12.300 -1.171 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -3.838 -13.851 0.263 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -3.683 -14.963 -1.011 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -2.341 -14.049 -0.514 1.00 0.85 H new ATOM 277 N ILE A 8 -8.582 -11.269 -5.041 1.00 0.47 N ATOM 278 CA ILE A 8 -9.926 -10.867 -5.391 1.00 0.53 C ATOM 279 C ILE A 8 -9.889 -9.950 -6.605 1.00 0.54 C ATOM 280 O ILE A 8 -10.832 -9.909 -7.393 1.00 0.66 O ATOM 281 CB ILE A 8 -10.587 -10.116 -4.214 1.00 0.62 C ATOM 282 CG1 ILE A 8 -10.170 -10.736 -2.870 1.00 0.66 C ATOM 283 CG2 ILE A 8 -12.103 -10.138 -4.358 1.00 0.72 C ATOM 284 CD1 ILE A 8 -10.698 -9.987 -1.666 1.00 1.17 C ATOM 0 H ILE A 8 -7.914 -10.498 -5.010 1.00 0.47 H new ATOM 0 HA ILE A 8 -10.506 -11.761 -5.619 1.00 0.53 H new ATOM 0 HB ILE A 8 -10.247 -9.080 -4.234 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -10.523 -11.766 -2.830 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -9.082 -10.770 -2.817 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -12.556 -9.605 -3.522 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.387 -9.654 -5.293 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.453 -11.170 -4.363 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -10.364 -10.482 -0.754 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -10.324 -8.963 -1.681 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -11.788 -9.975 -1.694 1.00 1.17 H new ATOM 296 N ASN A 9 -8.772 -9.216 -6.729 1.00 0.50 N ATOM 297 CA ASN A 9 -8.522 -8.274 -7.834 1.00 0.51 C ATOM 298 C ASN A 9 -9.751 -7.442 -8.199 1.00 0.56 C ATOM 299 O ASN A 9 -10.012 -7.168 -9.367 1.00 0.74 O ATOM 300 CB ASN A 9 -7.944 -8.984 -9.070 1.00 0.60 C ATOM 301 CG ASN A 9 -8.710 -10.223 -9.488 1.00 1.27 C ATOM 302 OD1 ASN A 9 -8.421 -11.324 -9.019 1.00 2.27 O ATOM 303 ND2 ASN A 9 -9.676 -10.065 -10.373 1.00 1.56 N ATOM 0 H ASN A 9 -8.006 -9.260 -6.056 1.00 0.50 H new ATOM 0 HA ASN A 9 -7.771 -7.575 -7.467 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -7.927 -8.282 -9.904 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -6.910 -9.261 -8.866 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -10.213 -10.872 -10.691 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -9.886 -9.136 -10.739 1.00 1.56 H new ATOM 310 N GLU A 10 -10.486 -7.036 -7.176 1.00 0.74 N ATOM 311 CA GLU A 10 -11.565 -6.060 -7.318 1.00 0.81 C ATOM 312 C GLU A 10 -10.974 -4.655 -7.490 1.00 0.77 C ATOM 313 O GLU A 10 -10.138 -4.426 -8.359 1.00 1.04 O ATOM 314 CB GLU A 10 -12.459 -6.122 -6.072 1.00 0.87 C ATOM 315 CG GLU A 10 -11.712 -6.596 -4.828 1.00 0.82 C ATOM 316 CD GLU A 10 -12.346 -6.155 -3.534 1.00 0.95 C ATOM 317 OE1 GLU A 10 -13.510 -6.541 -3.304 1.00 1.11 O ATOM 318 OE2 GLU A 10 -11.695 -5.440 -2.752 1.00 1.12 O ATOM 0 H GLU A 10 -10.355 -7.371 -6.222 1.00 0.74 H new ATOM 0 HA GLU A 10 -12.163 -6.290 -8.200 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.879 -5.134 -5.883 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -13.296 -6.793 -6.265 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -11.656 -7.684 -4.842 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.688 -6.223 -4.866 1.00 0.82 H new ATOM 325 N ALA A 11 -11.404 -3.717 -6.658 1.00 0.53 N ATOM 326 CA ALA A 11 -10.774 -2.405 -6.571 1.00 0.46 C ATOM 327 C ALA A 11 -10.833 -1.938 -5.130 1.00 0.38 C ATOM 328 O ALA A 11 -11.718 -2.351 -4.391 1.00 0.41 O ATOM 329 CB ALA A 11 -11.469 -1.411 -7.490 1.00 0.56 C ATOM 0 H ALA A 11 -12.195 -3.842 -6.027 1.00 0.53 H new ATOM 0 HA ALA A 11 -9.735 -2.474 -6.892 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -10.983 -0.439 -7.409 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -11.407 -1.763 -8.520 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -12.516 -1.318 -7.200 1.00 0.56 H new ATOM 335 N ILE A 12 -9.882 -1.128 -4.703 1.00 0.34 N ATOM 336 CA ILE A 12 -9.882 -0.673 -3.326 1.00 0.32 C ATOM 337 C ILE A 12 -10.308 0.780 -3.260 1.00 0.28 C ATOM 338 O ILE A 12 -9.592 1.665 -3.712 1.00 0.33 O ATOM 339 CB ILE A 12 -8.496 -0.844 -2.660 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.113 -2.321 -2.585 1.00 0.42 C ATOM 341 CG2 ILE A 12 -8.483 -0.229 -1.270 1.00 0.46 C ATOM 342 CD1 ILE A 12 -9.076 -3.166 -1.776 1.00 0.98 C ATOM 0 H ILE A 12 -9.115 -0.778 -5.276 1.00 0.34 H new ATOM 0 HA ILE A 12 -10.592 -1.291 -2.776 1.00 0.32 H new ATOM 0 HB ILE A 12 -7.762 -0.323 -3.275 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -8.055 -2.723 -3.597 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -7.117 -2.406 -2.150 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -7.498 -0.362 -0.822 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -8.709 0.835 -1.341 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -9.233 -0.718 -0.649 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -8.735 -4.201 -1.770 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -9.117 -2.792 -0.753 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -10.069 -3.113 -2.222 1.00 0.98 H new ATOM 354 N GLN A 13 -11.496 1.000 -2.725 1.00 0.25 N ATOM 355 CA GLN A 13 -12.031 2.336 -2.530 1.00 0.26 C ATOM 356 C GLN A 13 -12.353 2.528 -1.062 1.00 0.25 C ATOM 357 O GLN A 13 -13.367 2.033 -0.571 1.00 0.30 O ATOM 358 CB GLN A 13 -13.294 2.537 -3.380 1.00 0.33 C ATOM 359 CG GLN A 13 -14.026 3.849 -3.114 1.00 0.40 C ATOM 360 CD GLN A 13 -13.259 5.063 -3.600 1.00 0.81 C ATOM 361 OE1 GLN A 13 -13.429 5.503 -4.737 1.00 1.62 O ATOM 362 NE2 GLN A 13 -12.416 5.620 -2.742 1.00 0.91 N ATOM 0 H GLN A 13 -12.119 0.255 -2.413 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.290 3.072 -2.842 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -13.019 2.495 -4.434 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -13.978 1.709 -3.195 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -15.000 3.821 -3.603 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.209 3.946 -2.044 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -12.303 5.225 -1.808 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -11.880 6.444 -3.015 1.00 0.91 H new ATOM 371 N ILE A 14 -11.473 3.209 -0.354 1.00 0.25 N ATOM 372 CA ILE A 14 -11.709 3.488 1.048 1.00 0.26 C ATOM 373 C ILE A 14 -11.883 4.980 1.270 1.00 0.29 C ATOM 374 O ILE A 14 -10.998 5.788 0.933 1.00 0.30 O ATOM 375 CB ILE A 14 -10.608 2.935 1.994 1.00 0.26 C ATOM 376 CG1 ILE A 14 -9.207 3.440 1.613 1.00 0.28 C ATOM 377 CG2 ILE A 14 -10.650 1.413 2.010 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.538 2.660 0.503 1.00 0.31 C ATOM 0 H ILE A 14 -10.596 3.576 -0.723 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.628 2.961 1.306 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.815 3.308 2.997 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -9.281 4.485 1.312 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.570 3.408 2.497 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -9.874 1.035 2.676 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -11.626 1.080 2.363 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.480 1.034 1.002 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.555 3.086 0.300 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.427 1.619 0.806 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.149 2.713 -0.398 1.00 0.31 H new ATOM 390 N GLY A 15 -13.066 5.334 1.767 1.00 0.33 N ATOM 391 CA GLY A 15 -13.370 6.699 2.126 1.00 0.39 C ATOM 392 C GLY A 15 -13.625 7.557 0.914 1.00 0.59 C ATOM 393 O GLY A 15 -14.768 7.903 0.613 1.00 1.36 O ATOM 0 H GLY A 15 -13.831 4.679 1.928 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -14.246 6.717 2.774 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.542 7.117 2.698 1.00 0.39 H new ATOM 397 N ALA A 16 -12.548 7.846 0.203 1.00 0.46 N ATOM 398 CA ALA A 16 -12.559 8.718 -0.960 1.00 0.51 C ATOM 399 C ALA A 16 -11.128 9.020 -1.372 1.00 0.49 C ATOM 400 O ALA A 16 -10.838 9.257 -2.544 1.00 0.71 O ATOM 401 CB ALA A 16 -13.295 10.026 -0.682 1.00 0.71 C ATOM 0 H ALA A 16 -11.624 7.474 0.422 1.00 0.46 H new ATOM 0 HA ALA A 16 -13.087 8.203 -1.763 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -13.280 10.649 -1.576 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -14.327 9.811 -0.406 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -12.804 10.553 0.136 1.00 0.71 H new ATOM 407 N ASP A 17 -10.238 8.980 -0.385 1.00 0.45 N ATOM 408 CA ASP A 17 -8.843 9.340 -0.579 1.00 0.47 C ATOM 409 C ASP A 17 -8.144 8.326 -1.460 1.00 0.40 C ATOM 410 O ASP A 17 -7.439 8.691 -2.399 1.00 0.45 O ATOM 411 CB ASP A 17 -8.129 9.435 0.773 1.00 0.53 C ATOM 412 CG ASP A 17 -6.681 9.861 0.635 1.00 1.10 C ATOM 413 OD1 ASP A 17 -6.440 11.032 0.297 1.00 1.04 O ATOM 414 OD2 ASP A 17 -5.781 9.027 0.873 1.00 1.80 O ATOM 0 H ASP A 17 -10.466 8.697 0.568 1.00 0.45 H new ATOM 0 HA ASP A 17 -8.807 10.311 -1.072 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -8.655 10.147 1.409 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -8.174 8.467 1.273 1.00 0.53 H new ATOM 419 N ILE A 18 -8.358 7.046 -1.185 1.00 0.35 N ATOM 420 CA ILE A 18 -7.664 6.020 -1.939 1.00 0.35 C ATOM 421 C ILE A 18 -8.629 5.110 -2.683 1.00 0.31 C ATOM 422 O ILE A 18 -9.438 4.397 -2.086 1.00 0.30 O ATOM 423 CB ILE A 18 -6.712 5.187 -1.052 1.00 0.41 C ATOM 424 CG1 ILE A 18 -5.541 6.053 -0.580 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.196 3.965 -1.807 1.00 0.41 C ATOM 426 CD1 ILE A 18 -4.694 6.608 -1.708 1.00 0.61 C ATOM 0 H ILE A 18 -8.991 6.702 -0.463 1.00 0.35 H new ATOM 0 HA ILE A 18 -7.058 6.545 -2.677 1.00 0.35 H new ATOM 0 HB ILE A 18 -7.269 4.839 -0.182 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -5.930 6.882 0.011 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -4.907 5.461 0.080 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -5.528 3.394 -1.162 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.037 3.338 -2.103 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -5.654 4.288 -2.696 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -3.886 7.210 -1.294 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.274 5.785 -2.286 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -5.313 7.228 -2.356 1.00 0.61 H new ATOM 438 N GLU A 19 -8.558 5.203 -3.999 1.00 0.34 N ATOM 439 CA GLU A 19 -9.222 4.269 -4.894 1.00 0.35 C ATOM 440 C GLU A 19 -8.210 3.714 -5.894 1.00 0.36 C ATOM 441 O GLU A 19 -7.709 4.461 -6.737 1.00 0.44 O ATOM 442 CB GLU A 19 -10.347 4.968 -5.657 1.00 0.47 C ATOM 443 CG GLU A 19 -10.965 4.099 -6.742 1.00 1.35 C ATOM 444 CD GLU A 19 -11.673 4.906 -7.809 1.00 1.71 C ATOM 445 OE1 GLU A 19 -11.203 6.017 -8.130 1.00 2.07 O ATOM 446 OE2 GLU A 19 -12.728 4.454 -8.301 1.00 2.27 O ATOM 0 H GLU A 19 -8.034 5.934 -4.481 1.00 0.34 H new ATOM 0 HA GLU A 19 -9.644 3.458 -4.301 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -11.124 5.266 -4.953 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -9.958 5.881 -6.109 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -10.185 3.497 -7.207 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -11.673 3.407 -6.287 1.00 1.35 H new ATOM 453 N VAL A 20 -7.913 2.416 -5.808 1.00 0.36 N ATOM 454 CA VAL A 20 -6.976 1.790 -6.736 1.00 0.43 C ATOM 455 C VAL A 20 -6.750 0.310 -6.421 1.00 0.39 C ATOM 456 O VAL A 20 -6.702 -0.100 -5.260 1.00 0.36 O ATOM 457 CB VAL A 20 -5.607 2.526 -6.743 1.00 0.52 C ATOM 458 CG1 VAL A 20 -4.937 2.474 -5.376 1.00 0.52 C ATOM 459 CG2 VAL A 20 -4.689 1.964 -7.819 1.00 0.67 C ATOM 0 H VAL A 20 -8.305 1.784 -5.110 1.00 0.36 H new ATOM 0 HA VAL A 20 -7.432 1.867 -7.723 1.00 0.43 H new ATOM 0 HB VAL A 20 -5.801 3.573 -6.976 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -3.982 2.998 -5.418 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -5.581 2.951 -4.637 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -4.768 1.435 -5.093 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -3.739 2.497 -7.801 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -4.514 0.905 -7.631 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -5.156 2.087 -8.796 1.00 0.67 H new ATOM 469 N LYS A 21 -6.712 -0.497 -7.472 1.00 0.44 N ATOM 470 CA LYS A 21 -6.143 -1.826 -7.415 1.00 0.44 C ATOM 471 C LYS A 21 -5.222 -2.041 -8.595 1.00 0.46 C ATOM 472 O LYS A 21 -5.673 -2.287 -9.711 1.00 0.57 O ATOM 473 CB LYS A 21 -7.202 -2.921 -7.416 1.00 0.55 C ATOM 474 CG LYS A 21 -7.504 -3.474 -6.038 1.00 1.51 C ATOM 475 CD LYS A 21 -7.992 -4.908 -6.130 1.00 2.23 C ATOM 476 CE LYS A 21 -8.515 -5.406 -4.800 1.00 3.01 C ATOM 477 NZ LYS A 21 -9.643 -4.576 -4.315 1.00 3.67 N ATOM 0 H LYS A 21 -7.078 -0.242 -8.390 1.00 0.44 H new ATOM 0 HA LYS A 21 -5.594 -1.892 -6.476 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -8.121 -2.526 -7.849 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -6.870 -3.735 -8.060 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -6.608 -3.429 -5.418 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -8.260 -2.858 -5.551 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -8.780 -4.977 -6.880 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -7.177 -5.550 -6.464 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -8.841 -6.441 -4.900 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -7.711 -5.395 -4.064 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -10.011 -4.974 -3.427 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -9.312 -3.604 -4.148 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -10.399 -4.566 -5.029 1.00 3.67 H new ATOM 491 N VAL A 22 -3.941 -1.920 -8.354 1.00 0.40 N ATOM 492 CA VAL A 22 -2.968 -2.352 -9.339 1.00 0.42 C ATOM 493 C VAL A 22 -2.425 -3.701 -8.906 1.00 0.38 C ATOM 494 O VAL A 22 -1.702 -3.820 -7.916 1.00 0.39 O ATOM 495 CB VAL A 22 -1.823 -1.330 -9.571 1.00 0.54 C ATOM 496 CG1 VAL A 22 -2.365 -0.079 -10.251 1.00 1.32 C ATOM 497 CG2 VAL A 22 -1.117 -0.962 -8.277 1.00 0.82 C ATOM 0 H VAL A 22 -3.546 -1.532 -7.497 1.00 0.40 H new ATOM 0 HA VAL A 22 -3.470 -2.431 -10.303 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.087 -1.804 -10.220 1.00 0.54 H new ATOM 0 HG11 VAL A 22 -1.553 0.630 -10.408 1.00 1.32 H new ATOM 0 HG12 VAL A 22 -2.803 -0.348 -11.212 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -3.128 0.377 -9.620 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -0.323 -0.245 -8.487 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -1.833 -0.519 -7.585 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -0.687 -1.858 -7.829 1.00 0.82 H new ATOM 507 N ILE A 23 -2.822 -4.725 -9.627 1.00 0.39 N ATOM 508 CA ILE A 23 -2.531 -6.083 -9.227 1.00 0.38 C ATOM 509 C ILE A 23 -1.209 -6.548 -9.810 1.00 0.41 C ATOM 510 O ILE A 23 -0.915 -6.329 -10.990 1.00 0.50 O ATOM 511 CB ILE A 23 -3.672 -7.034 -9.646 1.00 0.45 C ATOM 512 CG1 ILE A 23 -4.981 -6.616 -8.959 1.00 0.51 C ATOM 513 CG2 ILE A 23 -3.327 -8.483 -9.313 1.00 0.48 C ATOM 514 CD1 ILE A 23 -4.995 -6.858 -7.464 1.00 1.39 C ATOM 0 H ILE A 23 -3.349 -4.643 -10.496 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.450 -6.103 -8.140 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.803 -6.964 -10.726 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -5.156 -5.557 -9.147 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -5.808 -7.162 -9.413 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -4.148 -9.132 -9.619 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -2.419 -8.772 -9.843 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.167 -8.581 -8.239 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -5.952 -6.537 -7.052 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -4.853 -7.920 -7.266 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -4.190 -6.291 -6.996 1.00 1.39 H new ATOM 526 N ALA A 24 -0.411 -7.176 -8.975 1.00 0.38 N ATOM 527 CA ALA A 24 0.867 -7.707 -9.386 1.00 0.45 C ATOM 528 C ALA A 24 0.934 -9.177 -9.042 1.00 0.41 C ATOM 529 O ALA A 24 0.298 -9.626 -8.084 1.00 0.39 O ATOM 530 CB ALA A 24 2.002 -6.949 -8.716 1.00 0.55 C ATOM 0 H ALA A 24 -0.631 -7.332 -7.991 1.00 0.38 H new ATOM 0 HA ALA A 24 0.974 -7.587 -10.464 1.00 0.45 H new ATOM 0 HB1 ALA A 24 2.957 -7.364 -9.038 1.00 0.55 H new ATOM 0 HB2 ALA A 24 1.951 -5.896 -8.995 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.913 -7.042 -7.634 1.00 0.55 H new ATOM 536 N VAL A 25 1.697 -9.926 -9.812 1.00 0.56 N ATOM 537 CA VAL A 25 1.787 -11.352 -9.603 1.00 0.60 C ATOM 538 C VAL A 25 2.909 -11.667 -8.622 1.00 0.56 C ATOM 539 O VAL A 25 4.077 -11.341 -8.840 1.00 0.78 O ATOM 540 CB VAL A 25 1.973 -12.120 -10.936 1.00 0.91 C ATOM 541 CG1 VAL A 25 3.160 -11.588 -11.719 1.00 1.48 C ATOM 542 CG2 VAL A 25 2.123 -13.614 -10.684 1.00 1.67 C ATOM 0 H VAL A 25 2.261 -9.571 -10.584 1.00 0.56 H new ATOM 0 HA VAL A 25 0.844 -11.691 -9.174 1.00 0.60 H new ATOM 0 HB VAL A 25 1.078 -11.961 -11.537 1.00 0.91 H new ATOM 0 HG11 VAL A 25 3.263 -12.148 -12.649 1.00 1.48 H new ATOM 0 HG12 VAL A 25 3.003 -10.534 -11.946 1.00 1.48 H new ATOM 0 HG13 VAL A 25 4.067 -11.700 -11.125 1.00 1.48 H new ATOM 0 HG21 VAL A 25 2.252 -14.132 -11.634 1.00 1.67 H new ATOM 0 HG22 VAL A 25 2.994 -13.791 -10.053 1.00 1.67 H new ATOM 0 HG23 VAL A 25 1.230 -13.990 -10.184 1.00 1.67 H new ATOM 552 N GLU A 26 2.516 -12.280 -7.525 1.00 0.43 N ATOM 553 CA GLU A 26 3.412 -12.589 -6.424 1.00 0.48 C ATOM 554 C GLU A 26 4.035 -13.966 -6.635 1.00 0.53 C ATOM 555 O GLU A 26 4.463 -14.634 -5.695 1.00 0.68 O ATOM 556 CB GLU A 26 2.594 -12.547 -5.128 1.00 0.51 C ATOM 557 CG GLU A 26 3.401 -12.556 -3.837 1.00 0.74 C ATOM 558 CD GLU A 26 4.397 -11.418 -3.740 1.00 1.01 C ATOM 559 OE1 GLU A 26 5.357 -11.384 -4.533 1.00 1.85 O ATOM 560 OE2 GLU A 26 4.229 -10.558 -2.856 1.00 1.50 O ATOM 0 H GLU A 26 1.555 -12.582 -7.368 1.00 0.43 H new ATOM 0 HA GLU A 26 4.224 -11.864 -6.368 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.973 -11.651 -5.141 1.00 0.51 H new ATOM 0 HB3 GLU A 26 1.919 -13.402 -5.119 1.00 0.51 H new ATOM 0 HG2 GLU A 26 2.717 -12.503 -2.990 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.934 -13.503 -3.758 1.00 0.74 H new ATOM 567 N GLY A 27 4.097 -14.368 -7.887 1.00 0.54 N ATOM 568 CA GLY A 27 4.532 -15.706 -8.226 1.00 0.60 C ATOM 569 C GLY A 27 3.354 -16.635 -8.422 1.00 0.69 C ATOM 570 O GLY A 27 3.162 -17.194 -9.501 1.00 0.80 O ATOM 0 H GLY A 27 3.851 -13.786 -8.688 1.00 0.54 H new ATOM 0 HA2 GLY A 27 5.130 -15.676 -9.137 1.00 0.60 H new ATOM 0 HA3 GLY A 27 5.175 -16.093 -7.435 1.00 0.60 H new ATOM 574 N ASP A 28 2.564 -16.798 -7.372 1.00 0.75 N ATOM 575 CA ASP A 28 1.345 -17.599 -7.440 1.00 0.93 C ATOM 576 C ASP A 28 0.181 -16.851 -6.797 1.00 0.85 C ATOM 577 O ASP A 28 -0.968 -17.291 -6.833 1.00 1.07 O ATOM 578 CB ASP A 28 1.569 -18.956 -6.761 1.00 1.21 C ATOM 579 CG ASP A 28 0.306 -19.791 -6.631 1.00 1.64 C ATOM 580 OD1 ASP A 28 -0.215 -20.245 -7.673 1.00 2.13 O ATOM 581 OD2 ASP A 28 -0.174 -19.993 -5.497 1.00 2.21 O ATOM 0 H ASP A 28 2.744 -16.385 -6.457 1.00 0.75 H new ATOM 0 HA ASP A 28 1.095 -17.776 -8.486 1.00 0.93 H new ATOM 0 HB2 ASP A 28 2.309 -19.519 -7.330 1.00 1.21 H new ATOM 0 HB3 ASP A 28 1.988 -18.791 -5.769 1.00 1.21 H new ATOM 586 N GLN A 29 0.477 -15.683 -6.267 1.00 0.61 N ATOM 587 CA GLN A 29 -0.507 -14.910 -5.536 1.00 0.54 C ATOM 588 C GLN A 29 -0.803 -13.605 -6.266 1.00 0.41 C ATOM 589 O GLN A 29 0.054 -13.077 -6.970 1.00 0.38 O ATOM 590 CB GLN A 29 0.016 -14.618 -4.132 1.00 0.60 C ATOM 591 CG GLN A 29 -0.928 -13.786 -3.292 1.00 0.62 C ATOM 592 CD GLN A 29 -0.394 -13.508 -1.909 1.00 0.73 C ATOM 593 OE1 GLN A 29 -0.620 -14.273 -0.974 1.00 1.01 O ATOM 594 NE2 GLN A 29 0.300 -12.398 -1.760 1.00 0.74 N ATOM 0 H GLN A 29 1.396 -15.245 -6.329 1.00 0.61 H new ATOM 0 HA GLN A 29 -1.431 -15.484 -5.465 1.00 0.54 H new ATOM 0 HB2 GLN A 29 0.207 -15.562 -3.621 1.00 0.60 H new ATOM 0 HB3 GLN A 29 0.971 -14.099 -4.210 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -1.119 -12.840 -3.799 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -1.884 -14.303 -3.210 1.00 0.62 H new ATOM 0 HE21 GLN A 29 0.466 -11.789 -2.561 1.00 0.74 H new ATOM 0 HE22 GLN A 29 0.671 -12.148 -0.843 1.00 0.74 H new ATOM 603 N VAL A 30 -2.017 -13.101 -6.114 1.00 0.37 N ATOM 604 CA VAL A 30 -2.368 -11.813 -6.679 1.00 0.31 C ATOM 605 C VAL A 30 -2.553 -10.790 -5.569 1.00 0.24 C ATOM 606 O VAL A 30 -3.299 -10.994 -4.602 1.00 0.28 O ATOM 607 CB VAL A 30 -3.635 -11.873 -7.568 1.00 0.42 C ATOM 608 CG1 VAL A 30 -3.407 -12.775 -8.772 1.00 1.08 C ATOM 609 CG2 VAL A 30 -4.838 -12.344 -6.772 1.00 0.98 C ATOM 0 H VAL A 30 -2.771 -13.563 -5.606 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.543 -11.512 -7.325 1.00 0.31 H new ATOM 0 HB VAL A 30 -3.839 -10.864 -7.927 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -4.310 -12.802 -9.382 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -2.579 -12.387 -9.366 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -3.168 -13.783 -8.432 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -5.713 -12.377 -7.421 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -4.644 -13.340 -6.374 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -5.022 -11.654 -5.949 1.00 0.98 H new ATOM 619 N LYS A 31 -1.826 -9.711 -5.679 1.00 0.20 N ATOM 620 CA LYS A 31 -1.837 -8.701 -4.656 1.00 0.21 C ATOM 621 C LYS A 31 -1.965 -7.323 -5.302 1.00 0.22 C ATOM 622 O LYS A 31 -1.502 -7.118 -6.424 1.00 0.25 O ATOM 623 CB LYS A 31 -0.558 -8.837 -3.831 1.00 0.31 C ATOM 624 CG LYS A 31 0.649 -8.208 -4.500 1.00 0.38 C ATOM 625 CD LYS A 31 1.950 -8.598 -3.833 1.00 0.55 C ATOM 626 CE LYS A 31 1.958 -8.249 -2.356 1.00 0.64 C ATOM 627 NZ LYS A 31 3.323 -8.369 -1.777 1.00 0.91 N ATOM 0 H LYS A 31 -1.216 -9.508 -6.471 1.00 0.20 H new ATOM 0 HA LYS A 31 -2.690 -8.825 -3.989 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -0.710 -8.372 -2.857 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -0.358 -9.894 -3.653 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.677 -8.508 -5.547 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.546 -7.123 -4.482 1.00 0.38 H new ATOM 0 HD2 LYS A 31 2.112 -9.669 -3.953 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.778 -8.092 -4.330 1.00 0.55 H new ATOM 0 HE2 LYS A 31 1.591 -7.232 -2.219 1.00 0.64 H new ATOM 0 HE3 LYS A 31 1.275 -8.909 -1.821 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 3.308 -8.059 -0.784 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 3.635 -9.360 -1.825 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 3.982 -7.772 -2.316 1.00 0.91 H new ATOM 641 N LEU A 32 -2.604 -6.395 -4.611 1.00 0.27 N ATOM 642 CA LEU A 32 -2.801 -5.051 -5.139 1.00 0.30 C ATOM 643 C LEU A 32 -1.783 -4.102 -4.543 1.00 0.29 C ATOM 644 O LEU A 32 -1.140 -4.413 -3.542 1.00 0.33 O ATOM 645 CB LEU A 32 -4.200 -4.525 -4.819 1.00 0.43 C ATOM 646 CG LEU A 32 -4.531 -4.483 -3.330 1.00 0.53 C ATOM 647 CD1 LEU A 32 -4.790 -3.053 -2.887 1.00 0.57 C ATOM 648 CD2 LEU A 32 -5.716 -5.378 -3.009 1.00 0.75 C ATOM 0 H LEU A 32 -2.997 -6.545 -3.682 1.00 0.27 H new ATOM 0 HA LEU A 32 -2.680 -5.106 -6.221 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -4.300 -3.520 -5.230 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -4.935 -5.151 -5.325 1.00 0.43 H new ATOM 0 HG LEU A 32 -3.672 -4.863 -2.776 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -5.025 -3.039 -1.823 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -3.902 -2.449 -3.071 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -5.630 -2.644 -3.449 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -5.930 -5.329 -1.941 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -6.588 -5.042 -3.570 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -5.481 -6.406 -3.285 1.00 0.75 H new ATOM 660 N GLY A 33 -1.645 -2.948 -5.158 1.00 0.29 N ATOM 661 CA GLY A 33 -0.780 -1.932 -4.623 1.00 0.29 C ATOM 662 C GLY A 33 -1.465 -0.587 -4.572 1.00 0.30 C ATOM 663 O GLY A 33 -2.135 -0.190 -5.526 1.00 0.41 O ATOM 0 H GLY A 33 -2.120 -2.695 -6.024 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -0.461 -2.216 -3.620 1.00 0.29 H new ATOM 0 HA3 GLY A 33 0.119 -1.860 -5.235 1.00 0.29 H new ATOM 667 N ILE A 34 -1.336 0.099 -3.454 1.00 0.26 N ATOM 668 CA ILE A 34 -1.798 1.469 -3.366 1.00 0.30 C ATOM 669 C ILE A 34 -0.600 2.393 -3.512 1.00 0.29 C ATOM 670 O ILE A 34 0.287 2.443 -2.654 1.00 0.27 O ATOM 671 CB ILE A 34 -2.578 1.793 -2.055 1.00 0.34 C ATOM 672 CG1 ILE A 34 -1.675 1.722 -0.819 1.00 0.35 C ATOM 673 CG2 ILE A 34 -3.767 0.857 -1.904 1.00 0.36 C ATOM 674 CD1 ILE A 34 -1.232 0.336 -0.468 1.00 1.16 C ATOM 0 H ILE A 34 -0.918 -0.267 -2.599 1.00 0.26 H new ATOM 0 HA ILE A 34 -2.514 1.623 -4.173 1.00 0.30 H new ATOM 0 HB ILE A 34 -2.941 2.818 -2.132 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -0.795 2.342 -0.989 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -2.206 2.149 0.032 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.302 1.094 -0.985 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -4.436 0.979 -2.756 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -3.416 -0.174 -1.863 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -0.597 0.370 0.417 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.105 -0.284 -0.265 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -0.671 -0.089 -1.301 1.00 1.16 H new ATOM 686 N ASP A 35 -0.532 3.073 -4.631 1.00 0.36 N ATOM 687 CA ASP A 35 0.563 3.984 -4.875 1.00 0.37 C ATOM 688 C ASP A 35 0.028 5.356 -5.213 1.00 0.38 C ATOM 689 O ASP A 35 -0.781 5.521 -6.129 1.00 0.51 O ATOM 690 CB ASP A 35 1.475 3.456 -5.983 1.00 0.53 C ATOM 691 CG ASP A 35 2.479 4.492 -6.458 1.00 1.15 C ATOM 692 OD1 ASP A 35 3.335 4.899 -5.654 1.00 1.94 O ATOM 693 OD2 ASP A 35 2.421 4.888 -7.647 1.00 1.40 O ATOM 0 H ASP A 35 -1.217 3.014 -5.384 1.00 0.36 H new ATOM 0 HA ASP A 35 1.163 4.063 -3.968 1.00 0.37 H new ATOM 0 HB2 ASP A 35 2.009 2.578 -5.621 1.00 0.53 H new ATOM 0 HB3 ASP A 35 0.865 3.133 -6.827 1.00 0.53 H new ATOM 698 N ALA A 36 0.476 6.330 -4.455 1.00 0.34 N ATOM 699 CA ALA A 36 -0.011 7.687 -4.565 1.00 0.42 C ATOM 700 C ALA A 36 1.158 8.648 -4.484 1.00 0.46 C ATOM 701 O ALA A 36 2.186 8.306 -3.892 1.00 0.49 O ATOM 702 CB ALA A 36 -1.025 7.969 -3.463 1.00 0.48 C ATOM 0 H ALA A 36 1.193 6.203 -3.740 1.00 0.34 H new ATOM 0 HA ALA A 36 -0.509 7.821 -5.525 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -1.386 8.993 -3.554 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.864 7.279 -3.555 1.00 0.48 H new ATOM 0 HB3 ALA A 36 -0.551 7.836 -2.490 1.00 0.48 H new ATOM 708 N PRO A 37 1.022 9.859 -5.057 1.00 0.54 N ATOM 709 CA PRO A 37 2.097 10.866 -5.091 1.00 0.63 C ATOM 710 C PRO A 37 2.410 11.448 -3.710 1.00 0.61 C ATOM 711 O PRO A 37 2.752 12.622 -3.586 1.00 0.65 O ATOM 712 CB PRO A 37 1.530 11.957 -6.004 1.00 0.71 C ATOM 713 CG PRO A 37 0.055 11.819 -5.879 1.00 0.77 C ATOM 714 CD PRO A 37 -0.202 10.349 -5.720 1.00 0.62 C ATOM 0 HA PRO A 37 3.037 10.436 -5.436 1.00 0.63 H new ATOM 0 HB2 PRO A 37 1.864 12.947 -5.693 1.00 0.71 H new ATOM 0 HB3 PRO A 37 1.855 11.820 -7.035 1.00 0.71 H new ATOM 0 HG2 PRO A 37 -0.319 12.377 -5.021 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -0.451 12.212 -6.761 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -1.090 10.159 -5.117 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -0.360 9.862 -6.682 1.00 0.62 H new ATOM 722 N LYS A 38 2.288 10.609 -2.681 1.00 0.59 N ATOM 723 CA LYS A 38 2.618 10.985 -1.311 1.00 0.63 C ATOM 724 C LYS A 38 1.786 12.164 -0.826 1.00 0.68 C ATOM 725 O LYS A 38 2.259 13.007 -0.062 1.00 1.12 O ATOM 726 CB LYS A 38 4.104 11.282 -1.210 1.00 0.73 C ATOM 727 CG LYS A 38 4.916 10.114 -0.704 1.00 1.19 C ATOM 728 CD LYS A 38 4.844 10.010 0.804 1.00 0.90 C ATOM 729 CE LYS A 38 5.889 10.886 1.479 1.00 0.92 C ATOM 730 NZ LYS A 38 5.522 12.329 1.463 1.00 1.86 N ATOM 0 H LYS A 38 1.957 9.649 -2.777 1.00 0.59 H new ATOM 0 HA LYS A 38 2.376 10.146 -0.658 1.00 0.63 H new ATOM 0 HB2 LYS A 38 4.476 11.575 -2.192 1.00 0.73 H new ATOM 0 HB3 LYS A 38 4.252 12.133 -0.546 1.00 0.73 H new ATOM 0 HG2 LYS A 38 4.549 9.191 -1.153 1.00 1.19 H new ATOM 0 HG3 LYS A 38 5.955 10.228 -1.014 1.00 1.19 H new ATOM 0 HD2 LYS A 38 3.850 10.303 1.142 1.00 0.90 H new ATOM 0 HD3 LYS A 38 4.990 8.972 1.105 1.00 0.90 H new ATOM 0 HE2 LYS A 38 6.020 10.560 2.511 1.00 0.92 H new ATOM 0 HE3 LYS A 38 6.848 10.753 0.978 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 5.938 12.802 2.291 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 5.885 12.770 0.594 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 4.487 12.424 1.493 1.00 1.86 H new ATOM 744 N HIS A 39 0.540 12.200 -1.278 1.00 0.67 N ATOM 745 CA HIS A 39 -0.456 13.125 -0.749 1.00 0.67 C ATOM 746 C HIS A 39 -0.699 12.843 0.744 1.00 0.62 C ATOM 747 O HIS A 39 -0.027 12.007 1.350 1.00 0.70 O ATOM 748 CB HIS A 39 -1.777 12.962 -1.518 1.00 0.69 C ATOM 749 CG HIS A 39 -2.477 11.672 -1.200 1.00 0.60 C ATOM 750 ND1 HIS A 39 -1.795 10.501 -0.973 1.00 0.57 N ATOM 751 CD2 HIS A 39 -3.781 11.386 -0.992 1.00 0.59 C ATOM 752 CE1 HIS A 39 -2.640 9.561 -0.638 1.00 0.55 C ATOM 753 NE2 HIS A 39 -3.857 10.062 -0.644 1.00 0.54 N ATOM 0 H HIS A 39 0.191 11.592 -2.019 1.00 0.67 H new ATOM 0 HA HIS A 39 -0.087 14.144 -0.867 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -2.436 13.797 -1.280 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -1.578 13.008 -2.589 1.00 0.69 H new ATOM 0 HD2 HIS A 39 -4.610 12.073 -1.083 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -2.382 8.541 -0.396 1.00 0.55 H new ATOM 0 HE2 HIS A 39 -4.713 9.551 -0.426 1.00 0.54 H new ATOM 762 N ILE A 40 -1.697 13.499 1.303 1.00 0.63 N ATOM 763 CA ILE A 40 -2.076 13.297 2.686 1.00 0.64 C ATOM 764 C ILE A 40 -2.901 12.036 2.826 1.00 0.44 C ATOM 765 O ILE A 40 -3.549 11.597 1.885 1.00 0.44 O ATOM 766 CB ILE A 40 -2.892 14.481 3.252 1.00 0.85 C ATOM 767 CG1 ILE A 40 -4.247 14.615 2.529 1.00 0.90 C ATOM 768 CG2 ILE A 40 -2.088 15.770 3.160 1.00 1.06 C ATOM 769 CD1 ILE A 40 -4.208 15.413 1.237 1.00 1.02 C ATOM 0 H ILE A 40 -2.267 14.187 0.811 1.00 0.63 H new ATOM 0 HA ILE A 40 -1.149 13.214 3.253 1.00 0.64 H new ATOM 0 HB ILE A 40 -3.100 14.284 4.304 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -4.626 13.617 2.311 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -4.959 15.085 3.207 1.00 0.90 H new ATOM 0 HG21 ILE A 40 -2.676 16.595 3.562 1.00 1.06 H new ATOM 0 HG22 ILE A 40 -1.167 15.666 3.734 1.00 1.06 H new ATOM 0 HG23 ILE A 40 -1.844 15.973 2.117 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -5.207 15.451 0.803 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -3.864 16.426 1.445 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -3.525 14.935 0.535 1.00 1.02 H new ATOM 781 N ASP A 41 -2.857 11.452 3.992 1.00 0.43 N ATOM 782 CA ASP A 41 -3.595 10.241 4.260 1.00 0.34 C ATOM 783 C ASP A 41 -4.857 10.573 5.051 1.00 0.31 C ATOM 784 O ASP A 41 -4.812 10.836 6.254 1.00 0.38 O ATOM 785 CB ASP A 41 -2.679 9.251 4.992 1.00 0.54 C ATOM 786 CG ASP A 41 -2.036 9.856 6.228 1.00 0.90 C ATOM 787 OD1 ASP A 41 -1.104 10.668 6.085 1.00 1.36 O ATOM 788 OD2 ASP A 41 -2.460 9.511 7.353 1.00 1.05 O ATOM 0 H ASP A 41 -2.312 11.797 4.782 1.00 0.43 H new ATOM 0 HA ASP A 41 -3.917 9.769 3.332 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -3.256 8.372 5.280 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -1.899 8.911 4.311 1.00 0.54 H new ATOM 793 N ILE A 42 -5.979 10.591 4.349 1.00 0.28 N ATOM 794 CA ILE A 42 -7.247 11.010 4.928 1.00 0.30 C ATOM 795 C ILE A 42 -7.980 9.822 5.529 1.00 0.29 C ATOM 796 O ILE A 42 -7.933 8.720 4.985 1.00 0.31 O ATOM 797 CB ILE A 42 -8.141 11.672 3.861 1.00 0.38 C ATOM 798 CG1 ILE A 42 -7.353 12.760 3.137 1.00 0.41 C ATOM 799 CG2 ILE A 42 -9.399 12.252 4.492 1.00 0.47 C ATOM 800 CD1 ILE A 42 -8.111 13.429 2.008 1.00 1.28 C ATOM 0 H ILE A 42 -6.037 10.318 3.368 1.00 0.28 H new ATOM 0 HA ILE A 42 -7.031 11.734 5.714 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.449 10.914 3.140 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -7.055 13.520 3.860 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -6.437 12.325 2.737 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -10.014 12.714 3.719 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.963 11.455 4.977 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -9.122 13.003 5.232 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -7.480 14.189 1.547 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -8.385 12.683 1.262 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -9.013 13.897 2.402 1.00 1.28 H new ATOM 812 N HIS A 43 -8.632 10.034 6.664 1.00 0.31 N ATOM 813 CA HIS A 43 -9.392 8.977 7.322 1.00 0.33 C ATOM 814 C HIS A 43 -10.684 9.534 7.892 1.00 0.45 C ATOM 815 O HIS A 43 -10.857 10.748 7.985 1.00 0.52 O ATOM 816 CB HIS A 43 -8.596 8.334 8.461 1.00 0.30 C ATOM 817 CG HIS A 43 -7.157 8.099 8.144 1.00 0.27 C ATOM 818 ND1 HIS A 43 -6.135 8.667 8.861 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.574 7.358 7.178 1.00 0.23 C ATOM 820 CE1 HIS A 43 -4.983 8.287 8.353 1.00 0.38 C ATOM 821 NE2 HIS A 43 -5.216 7.488 7.327 1.00 0.28 N ATOM 0 H HIS A 43 -8.651 10.930 7.150 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.606 8.219 6.568 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.663 8.973 9.342 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -9.059 7.382 8.721 1.00 0.30 H new ATOM 0 HD2 HIS A 43 -7.082 6.771 6.427 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -4.008 8.580 8.715 1.00 0.38 H new ATOM 0 HE2 HIS A 43 -4.507 7.043 6.744 1.00 0.28 H new ATOM 830 N ARG A 44 -11.586 8.640 8.262 1.00 0.52 N ATOM 831 CA ARG A 44 -12.820 9.033 8.915 1.00 0.70 C ATOM 832 C ARG A 44 -12.763 8.642 10.388 1.00 0.87 C ATOM 833 O ARG A 44 -12.774 9.499 11.271 1.00 1.74 O ATOM 834 CB ARG A 44 -14.023 8.369 8.238 1.00 0.99 C ATOM 835 CG ARG A 44 -15.375 8.833 8.764 1.00 1.38 C ATOM 836 CD ARG A 44 -15.764 10.206 8.232 1.00 1.75 C ATOM 837 NE ARG A 44 -14.914 11.284 8.743 1.00 2.71 N ATOM 838 CZ ARG A 44 -14.656 12.407 8.071 1.00 3.43 C ATOM 839 NH1 ARG A 44 -15.127 12.575 6.842 1.00 3.41 N ATOM 840 NH2 ARG A 44 -13.920 13.362 8.628 1.00 4.52 N ATOM 0 H ARG A 44 -11.485 7.635 8.120 1.00 0.52 H new ATOM 0 HA ARG A 44 -12.936 10.114 8.832 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -13.976 8.566 7.167 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -13.947 7.289 8.367 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -16.139 8.108 8.484 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -15.347 8.863 9.853 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -15.711 10.195 7.143 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -16.801 10.412 8.499 1.00 1.75 H new ATOM 0 HE ARG A 44 -14.495 11.169 9.666 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -15.689 11.844 6.407 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -14.927 13.436 6.332 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -13.551 13.237 9.571 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -13.723 14.220 8.113 1.00 4.52 H new ATOM 854 N LYS A 45 -12.687 7.338 10.642 1.00 0.90 N ATOM 855 CA LYS A 45 -12.608 6.812 12.000 1.00 0.97 C ATOM 856 C LYS A 45 -11.656 5.623 12.056 1.00 1.10 C ATOM 857 O LYS A 45 -11.790 4.686 11.266 1.00 2.07 O ATOM 858 CB LYS A 45 -13.990 6.367 12.492 1.00 1.13 C ATOM 859 CG LYS A 45 -15.034 7.471 12.494 1.00 1.58 C ATOM 860 CD LYS A 45 -16.350 7.000 13.090 1.00 2.14 C ATOM 861 CE LYS A 45 -16.951 5.851 12.302 1.00 2.99 C ATOM 862 NZ LYS A 45 -18.251 5.412 12.875 1.00 3.41 N ATOM 0 H LYS A 45 -12.679 6.621 9.917 1.00 0.90 H new ATOM 0 HA LYS A 45 -12.236 7.609 12.644 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -14.342 5.550 11.862 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -13.894 5.971 13.503 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -14.661 8.323 13.063 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -15.200 7.817 11.474 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -16.190 6.687 14.122 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -17.055 7.831 13.115 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -17.095 6.156 11.266 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -16.255 5.012 12.294 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -18.631 4.626 12.311 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -18.109 5.097 13.856 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -18.923 6.206 12.860 1.00 3.41 H new ATOM 876 N GLU A 46 -10.690 5.677 12.977 1.00 0.79 N ATOM 877 CA GLU A 46 -9.772 4.561 13.216 1.00 0.83 C ATOM 878 C GLU A 46 -8.977 4.198 11.962 1.00 0.92 C ATOM 879 O GLU A 46 -8.627 3.038 11.770 1.00 1.78 O ATOM 880 CB GLU A 46 -10.564 3.346 13.699 1.00 0.95 C ATOM 881 CG GLU A 46 -11.299 3.585 15.005 1.00 1.87 C ATOM 882 CD GLU A 46 -12.374 2.552 15.254 1.00 2.53 C ATOM 883 OE1 GLU A 46 -12.035 1.399 15.580 1.00 3.10 O ATOM 884 OE2 GLU A 46 -13.569 2.891 15.113 1.00 2.94 O ATOM 0 H GLU A 46 -10.523 6.488 13.573 1.00 0.79 H new ATOM 0 HA GLU A 46 -9.058 4.870 13.979 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -11.285 3.063 12.932 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -9.883 2.504 13.823 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -10.586 3.570 15.829 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -11.748 4.578 14.990 1.00 1.87 H new ATOM 891 N ILE A 47 -8.678 5.220 11.149 1.00 0.52 N ATOM 892 CA ILE A 47 -7.991 5.088 9.853 1.00 0.42 C ATOM 893 C ILE A 47 -8.620 4.022 8.950 1.00 0.37 C ATOM 894 O ILE A 47 -8.549 2.822 9.198 1.00 0.40 O ATOM 895 CB ILE A 47 -6.452 4.862 9.960 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.097 3.463 10.477 1.00 0.53 C ATOM 897 CG2 ILE A 47 -5.824 5.920 10.853 1.00 0.52 C ATOM 898 CD1 ILE A 47 -4.609 3.190 10.552 1.00 0.61 C ATOM 0 H ILE A 47 -8.912 6.186 11.378 1.00 0.52 H new ATOM 0 HA ILE A 47 -8.134 6.063 9.387 1.00 0.42 H new ATOM 0 HB ILE A 47 -6.048 4.946 8.951 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -6.530 3.334 11.469 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -6.560 2.719 9.828 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -4.749 5.750 10.918 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -6.010 6.908 10.432 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -6.262 5.862 11.849 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -4.443 2.180 10.927 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.171 3.285 9.558 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -4.141 3.908 11.225 1.00 0.61 H new ATOM 910 N TYR A 48 -9.229 4.474 7.872 1.00 0.32 N ATOM 911 CA TYR A 48 -9.886 3.565 6.952 1.00 0.30 C ATOM 912 C TYR A 48 -8.902 2.977 5.944 1.00 0.29 C ATOM 913 O TYR A 48 -9.238 2.080 5.178 1.00 0.30 O ATOM 914 CB TYR A 48 -11.079 4.255 6.279 1.00 0.29 C ATOM 915 CG TYR A 48 -10.788 5.454 5.399 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.750 5.466 4.479 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.615 6.563 5.464 1.00 0.32 C ATOM 918 CE1 TYR A 48 -9.549 6.550 3.649 1.00 0.23 C ATOM 919 CE2 TYR A 48 -11.417 7.654 4.649 1.00 0.33 C ATOM 920 CZ TYR A 48 -10.387 7.643 3.740 1.00 0.29 C ATOM 921 OH TYR A 48 -10.202 8.725 2.912 1.00 0.31 O ATOM 0 H TYR A 48 -9.283 5.459 7.612 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.276 2.721 7.520 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.600 3.513 5.674 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.770 4.571 7.061 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -9.089 4.614 4.411 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.433 6.572 6.169 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.741 6.543 2.933 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -12.067 8.513 4.723 1.00 0.33 H new ATOM 0 HH TYR A 48 -10.879 9.406 3.107 1.00 0.31 H new ATOM 931 N LEU A 49 -7.682 3.496 5.956 1.00 0.29 N ATOM 932 CA LEU A 49 -6.649 3.057 5.032 1.00 0.29 C ATOM 933 C LEU A 49 -5.842 1.899 5.598 1.00 0.30 C ATOM 934 O LEU A 49 -6.082 0.746 5.257 1.00 0.36 O ATOM 935 CB LEU A 49 -5.731 4.230 4.694 1.00 0.36 C ATOM 936 CG LEU A 49 -6.149 5.031 3.468 1.00 0.40 C ATOM 937 CD1 LEU A 49 -5.534 6.417 3.501 1.00 0.60 C ATOM 938 CD2 LEU A 49 -5.731 4.284 2.216 1.00 0.67 C ATOM 0 H LEU A 49 -7.383 4.227 6.601 1.00 0.29 H new ATOM 0 HA LEU A 49 -7.135 2.701 4.124 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -5.689 4.900 5.552 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -4.721 3.850 4.537 1.00 0.36 H new ATOM 0 HG LEU A 49 -7.233 5.150 3.467 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -5.844 6.974 2.617 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -5.868 6.942 4.396 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -4.447 6.333 3.514 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -6.028 4.854 1.336 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -4.649 4.153 2.215 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -6.215 3.307 2.196 1.00 0.67 H new ATOM 950 N THR A 50 -4.873 2.227 6.448 1.00 0.31 N ATOM 951 CA THR A 50 -3.977 1.243 7.052 1.00 0.36 C ATOM 952 C THR A 50 -2.924 0.752 6.062 1.00 0.41 C ATOM 953 O THR A 50 -1.791 0.494 6.439 1.00 0.75 O ATOM 954 CB THR A 50 -4.761 0.060 7.695 1.00 0.41 C ATOM 955 OG1 THR A 50 -4.556 0.057 9.113 1.00 0.94 O ATOM 956 CG2 THR A 50 -4.350 -1.294 7.126 1.00 0.93 C ATOM 0 H THR A 50 -4.686 3.186 6.739 1.00 0.31 H new ATOM 0 HA THR A 50 -3.447 1.750 7.859 1.00 0.36 H new ATOM 0 HB THR A 50 -5.815 0.210 7.460 1.00 0.41 H new ATOM 0 HG1 THR A 50 -5.052 -0.687 9.514 1.00 0.94 H new ATOM 0 HG21 THR A 50 -4.927 -2.082 7.609 1.00 0.93 H new ATOM 0 HG22 THR A 50 -4.540 -1.311 6.053 1.00 0.93 H new ATOM 0 HG23 THR A 50 -3.288 -1.458 7.309 1.00 0.93 H new ATOM 964 N ILE A 51 -3.282 0.688 4.794 1.00 0.34 N ATOM 965 CA ILE A 51 -2.359 0.218 3.773 1.00 0.38 C ATOM 966 C ILE A 51 -1.282 1.266 3.524 1.00 0.35 C ATOM 967 O ILE A 51 -0.106 1.034 3.793 1.00 0.36 O ATOM 968 CB ILE A 51 -3.060 -0.099 2.445 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.566 -0.217 2.635 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.511 -1.400 1.886 1.00 0.61 C ATOM 971 CD1 ILE A 51 -5.342 -0.346 1.342 1.00 0.83 C ATOM 0 H ILE A 51 -4.203 0.954 4.444 1.00 0.34 H new ATOM 0 HA ILE A 51 -1.918 -0.706 4.148 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.868 0.717 1.748 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.776 -1.084 3.261 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.923 0.660 3.175 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -3.007 -1.629 0.943 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -1.439 -1.300 1.718 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.693 -2.207 2.596 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -6.406 -0.425 1.563 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -5.164 0.533 0.722 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -5.015 -1.239 0.809 1.00 0.83 H new ATOM 983 N GLN A 52 -1.681 2.435 3.024 1.00 0.36 N ATOM 984 CA GLN A 52 -0.723 3.512 2.830 1.00 0.39 C ATOM 985 C GLN A 52 -0.308 4.087 4.171 1.00 0.38 C ATOM 986 O GLN A 52 0.727 4.713 4.278 1.00 0.53 O ATOM 987 CB GLN A 52 -1.250 4.615 1.929 1.00 0.47 C ATOM 988 CG GLN A 52 -1.980 5.725 2.649 1.00 0.60 C ATOM 989 CD GLN A 52 -2.101 6.938 1.767 1.00 0.85 C ATOM 990 OE1 GLN A 52 -1.288 7.142 0.865 1.00 0.89 O ATOM 991 NE2 GLN A 52 -3.067 7.775 2.032 1.00 1.32 N ATOM 0 H GLN A 52 -2.640 2.654 2.753 1.00 0.36 H new ATOM 0 HA GLN A 52 0.143 3.080 2.328 1.00 0.39 H new ATOM 0 HB2 GLN A 52 -0.414 5.046 1.378 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -1.923 4.174 1.193 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -2.972 5.383 2.945 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -1.447 5.985 3.563 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -3.723 7.574 2.787 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -3.166 8.630 1.484 1.00 1.32 H new ATOM 1000 N GLU A 53 -1.124 3.855 5.188 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.822 4.330 6.528 1.00 0.32 C ATOM 1002 C GLU A 53 0.358 3.545 7.106 1.00 0.32 C ATOM 1003 O GLU A 53 1.215 4.100 7.794 1.00 0.39 O ATOM 1004 CB GLU A 53 -2.056 4.192 7.420 1.00 0.39 C ATOM 1005 CG GLU A 53 -1.839 4.665 8.843 1.00 0.66 C ATOM 1006 CD GLU A 53 -1.609 6.154 8.953 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -0.465 6.591 8.740 1.00 1.41 O ATOM 1008 OE2 GLU A 53 -2.579 6.891 9.223 1.00 1.89 O ATOM 0 H GLU A 53 -2.001 3.340 5.110 1.00 0.31 H new ATOM 0 HA GLU A 53 -0.546 5.383 6.484 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.876 4.759 6.980 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -2.365 3.147 7.438 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -2.707 4.394 9.444 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -0.982 4.140 9.265 1.00 0.66 H new ATOM 1015 N GLU A 54 0.387 2.249 6.814 1.00 0.33 N ATOM 1016 CA GLU A 54 1.508 1.397 7.189 1.00 0.39 C ATOM 1017 C GLU A 54 2.774 1.838 6.488 1.00 0.43 C ATOM 1018 O GLU A 54 3.848 1.890 7.088 1.00 0.54 O ATOM 1019 CB GLU A 54 1.200 -0.052 6.839 1.00 0.47 C ATOM 1020 CG GLU A 54 0.660 -0.828 8.029 1.00 0.56 C ATOM 1021 CD GLU A 54 0.348 -2.276 7.719 1.00 1.15 C ATOM 1022 OE1 GLU A 54 1.293 -3.047 7.454 1.00 1.46 O ATOM 1023 OE2 GLU A 54 -0.843 -2.652 7.772 1.00 1.84 O ATOM 0 H GLU A 54 -0.359 1.764 6.315 1.00 0.33 H new ATOM 0 HA GLU A 54 1.661 1.483 8.265 1.00 0.39 H new ATOM 0 HB2 GLU A 54 0.472 -0.081 6.028 1.00 0.47 H new ATOM 0 HB3 GLU A 54 2.105 -0.536 6.473 1.00 0.47 H new ATOM 0 HG2 GLU A 54 1.388 -0.788 8.839 1.00 0.56 H new ATOM 0 HG3 GLU A 54 -0.245 -0.340 8.390 1.00 0.56 H new ATOM 1030 N ASN A 55 2.637 2.149 5.213 1.00 0.41 N ATOM 1031 CA ASN A 55 3.750 2.637 4.428 1.00 0.50 C ATOM 1032 C ASN A 55 3.867 4.138 4.605 1.00 0.57 C ATOM 1033 O ASN A 55 4.306 4.611 5.653 1.00 1.17 O ATOM 1034 CB ASN A 55 3.541 2.295 2.956 1.00 0.62 C ATOM 1035 CG ASN A 55 4.761 2.541 2.086 1.00 1.36 C ATOM 1036 OD1 ASN A 55 5.542 3.462 2.317 1.00 1.97 O ATOM 1037 ND2 ASN A 55 4.932 1.704 1.079 1.00 1.85 N ATOM 0 H ASN A 55 1.760 2.071 4.698 1.00 0.41 H new ATOM 0 HA ASN A 55 4.670 2.161 4.767 1.00 0.50 H new ATOM 0 HB2 ASN A 55 3.255 1.247 2.874 1.00 0.62 H new ATOM 0 HB3 ASN A 55 2.708 2.884 2.571 1.00 0.62 H new ATOM 0 HD21 ASN A 55 5.735 1.809 0.459 1.00 1.85 H new ATOM 0 HD22 ASN A 55 4.261 0.952 0.921 1.00 1.85 H new ATOM 1044 N ASN A 56 3.456 4.873 3.566 1.00 0.67 N ATOM 1045 CA ASN A 56 3.442 6.341 3.561 1.00 0.75 C ATOM 1046 C ASN A 56 4.849 6.940 3.641 1.00 0.99 C ATOM 1047 O ASN A 56 5.075 8.079 3.241 1.00 1.50 O ATOM 1048 CB ASN A 56 2.590 6.835 4.724 1.00 0.71 C ATOM 1049 CG ASN A 56 2.351 8.328 4.712 1.00 0.84 C ATOM 1050 OD1 ASN A 56 2.245 8.950 3.653 1.00 1.28 O ATOM 1051 ND2 ASN A 56 2.259 8.914 5.891 1.00 0.91 N ATOM 0 H ASN A 56 3.120 4.462 2.695 1.00 0.67 H new ATOM 0 HA ASN A 56 3.015 6.670 2.614 1.00 0.75 H new ATOM 0 HB2 ASN A 56 1.629 6.322 4.702 1.00 0.71 H new ATOM 0 HB3 ASN A 56 3.076 6.561 5.661 1.00 0.71 H new ATOM 0 HD21 ASN A 56 2.094 9.919 5.950 1.00 0.91 H new ATOM 0 HD22 ASN A 56 2.353 8.362 6.744 1.00 0.91 H new