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= -9.02! C(o=-9.6!,f=-23!) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.471! C(o=-9.6!,f=-17!) USER MOD Set 1.3: A 52 GLN : amide:sc= -0.122 K(o=-9.6,f=-19!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -179:sc= 1.26 (180deg=-0.000763) USER MOD Set 2.2: A 29 GLN : amide:sc= -2.86! K(o=-1.6!,f=-5.5) USER MOD Set 3.1: A 5 SER OG : rot 180:sc= 0.0873 USER MOD Set 3.2: A 31 LYS NZ :NH3+ -130:sc= 1.63 (180deg=0.678) USER MOD Single : A 1 MET CE :methyl 151:sc= 0 (180deg=-0.737) USER MOD Single : A 9 ASN : amide:sc= -0.106 K(o=-0.11,f=-2.5!) USER MOD Single : A -1 ARG N :NH3+ -112:sc= 0.19 (180deg=-0.154) USER MOD Single : A 13 GLN : amide:sc= -3.06 K(o=-3.1,f=-0.82) USER MOD Single : A 21 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.101) USER MOD Single : A 38 LYS NZ :NH3+ 155:sc= -0.457 (180deg=-1.32) USER MOD Single : A 43 HIS : no HD1:sc= -2.75! C(o=-2.8!,f=-9.1!) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= 1.11 (180deg=0.516) USER MOD Single : A 48 TYR OH : rot -61:sc= 0.945 USER MOD Single : A 50 THR OG1 : rot -87:sc= 0.682 USER MOD Single : A 55 ASN : amide:sc= -1.7! C(o=-1.7!,f=-2.1!) USER MOD Single : A 56 ASN : amide:sc= -0.536 K(o=-0.54,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 6.791 9.426 -4.473 1.00 0.82 N ATOM 108 CA ARG A -1 5.565 8.648 -4.497 1.00 0.69 C ATOM 109 C ARG A -1 5.813 7.323 -3.803 1.00 0.61 C ATOM 110 O ARG A -1 6.958 6.976 -3.523 1.00 0.73 O ATOM 111 CB ARG A -1 5.116 8.393 -5.939 1.00 0.76 C ATOM 112 CG ARG A -1 6.082 7.506 -6.704 1.00 0.86 C ATOM 113 CD ARG A -1 5.642 7.259 -8.137 1.00 1.44 C ATOM 114 NE ARG A -1 6.741 6.711 -8.932 1.00 1.94 N ATOM 115 CZ ARG A -1 6.669 5.623 -9.694 1.00 2.72 C ATOM 116 NH1 ARG A -1 5.535 4.941 -9.805 1.00 3.04 N ATOM 117 NH2 ARG A -1 7.745 5.231 -10.360 1.00 3.51 N ATOM 0 H1 ARG A -1 6.666 10.252 -3.854 1.00 0.82 H new ATOM 0 H2 ARG A -1 7.569 8.838 -4.111 1.00 0.82 H new ATOM 0 H3 ARG A -1 7.018 9.746 -5.436 1.00 0.82 H new ATOM 0 HA ARG A -1 4.780 9.203 -3.984 1.00 0.69 H new ATOM 0 HB2 ARG A -1 4.130 7.928 -5.932 1.00 0.76 H new ATOM 0 HB3 ARG A -1 5.015 9.346 -6.458 1.00 0.76 H new ATOM 0 HG2 ARG A -1 7.069 7.968 -6.706 1.00 0.86 H new ATOM 0 HG3 ARG A -1 6.178 6.551 -6.188 1.00 0.86 H new ATOM 0 HD2 ARG A -1 4.799 6.568 -8.149 1.00 1.44 H new ATOM 0 HD3 ARG A -1 5.296 8.192 -8.582 1.00 1.44 H new ATOM 0 HE ARG A -1 7.634 7.203 -8.899 1.00 1.94 H new ATOM 0 HH11 ARG A -1 4.703 5.249 -9.302 1.00 3.04 H new ATOM 0 HH12 ARG A -1 5.496 4.109 -10.393 1.00 3.04 H new ATOM 0 HH21 ARG A -1 8.613 5.761 -10.284 1.00 3.51 H new ATOM 0 HH22 ARG A -1 7.706 4.399 -10.948 1.00 3.51 H new ATOM 131 N HIS A 0 4.759 6.600 -3.494 1.00 0.50 N ATOM 132 CA HIS A 0 4.907 5.227 -3.048 1.00 0.53 C ATOM 133 C HIS A 0 3.743 4.392 -3.549 1.00 0.44 C ATOM 134 O HIS A 0 2.602 4.854 -3.594 1.00 0.41 O ATOM 135 CB HIS A 0 5.059 5.112 -1.513 1.00 0.61 C ATOM 136 CG HIS A 0 3.908 5.628 -0.704 1.00 0.57 C ATOM 137 ND1 HIS A 0 4.066 6.224 0.524 1.00 0.79 N ATOM 138 CD2 HIS A 0 2.581 5.640 -0.946 1.00 0.51 C ATOM 139 CE1 HIS A 0 2.889 6.578 0.996 1.00 0.85 C ATOM 140 NE2 HIS A 0 1.975 6.236 0.120 1.00 0.66 N ATOM 0 H HIS A 0 3.796 6.934 -3.542 1.00 0.50 H new ATOM 0 HA HIS A 0 5.833 4.841 -3.474 1.00 0.53 H new ATOM 0 HB2 HIS A 0 5.216 4.063 -1.260 1.00 0.61 H new ATOM 0 HB3 HIS A 0 5.959 5.650 -1.214 1.00 0.61 H new ATOM 0 HD2 HIS A 0 2.088 5.249 -1.824 1.00 0.51 H new ATOM 0 HE1 HIS A 0 2.707 7.066 1.942 1.00 0.85 H new ATOM 0 HE2 HIS A 0 0.972 6.391 0.220 1.00 0.66 H new ATOM 149 N MET A 1 4.040 3.187 -3.964 1.00 0.50 N ATOM 150 CA MET A 1 3.011 2.238 -4.318 1.00 0.47 C ATOM 151 C MET A 1 3.089 1.064 -3.361 1.00 0.43 C ATOM 152 O MET A 1 3.990 0.230 -3.462 1.00 0.51 O ATOM 153 CB MET A 1 3.167 1.779 -5.774 1.00 0.56 C ATOM 154 CG MET A 1 2.239 0.642 -6.171 1.00 0.56 C ATOM 155 SD MET A 1 2.484 0.119 -7.879 1.00 0.67 S ATOM 156 CE MET A 1 1.390 -1.297 -7.955 1.00 1.75 C ATOM 0 H MET A 1 4.992 2.836 -4.066 1.00 0.50 H new ATOM 0 HA MET A 1 2.031 2.709 -4.236 1.00 0.47 H new ATOM 0 HB2 MET A 1 2.985 2.628 -6.433 1.00 0.56 H new ATOM 0 HB3 MET A 1 4.198 1.465 -5.936 1.00 0.56 H new ATOM 0 HG2 MET A 1 2.404 -0.207 -5.507 1.00 0.56 H new ATOM 0 HG3 MET A 1 1.204 0.957 -6.035 1.00 0.56 H new ATOM 0 HE1 MET A 1 1.023 -1.419 -8.974 1.00 1.75 H new ATOM 0 HE2 MET A 1 1.933 -2.193 -7.656 1.00 1.75 H new ATOM 0 HE3 MET A 1 0.547 -1.142 -7.282 1.00 1.75 H new ATOM 166 N LEU A 2 2.176 1.017 -2.404 1.00 0.34 N ATOM 167 CA LEU A 2 2.179 -0.064 -1.446 1.00 0.32 C ATOM 168 C LEU A 2 1.110 -1.063 -1.834 1.00 0.30 C ATOM 169 O LEU A 2 -0.060 -0.721 -2.000 1.00 0.33 O ATOM 170 CB LEU A 2 1.982 0.427 0.002 1.00 0.33 C ATOM 171 CG LEU A 2 2.231 -0.647 1.071 1.00 0.38 C ATOM 172 CD1 LEU A 2 0.995 -1.497 1.300 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.395 -1.542 0.670 1.00 0.50 C ATOM 0 H LEU A 2 1.436 1.707 -2.275 1.00 0.34 H new ATOM 0 HA LEU A 2 3.159 -0.541 -1.469 1.00 0.32 H new ATOM 0 HB2 LEU A 2 2.653 1.266 0.183 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.965 0.803 0.111 1.00 0.33 H new ATOM 0 HG LEU A 2 2.474 -0.131 2.000 1.00 0.38 H new ATOM 0 HD11 LEU A 2 1.205 -2.247 2.062 1.00 0.36 H new ATOM 0 HD12 LEU A 2 0.173 -0.862 1.632 1.00 0.36 H new ATOM 0 HD13 LEU A 2 0.717 -1.993 0.370 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.556 -2.297 1.440 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.168 -2.032 -0.277 1.00 0.50 H new ATOM 0 HD23 LEU A 2 4.296 -0.939 0.559 1.00 0.50 H new ATOM 185 N VAL A 3 1.536 -2.295 -1.977 1.00 0.42 N ATOM 186 CA VAL A 3 0.695 -3.340 -2.496 1.00 0.40 C ATOM 187 C VAL A 3 0.139 -4.218 -1.360 1.00 0.40 C ATOM 188 O VAL A 3 0.851 -4.579 -0.419 1.00 0.52 O ATOM 189 CB VAL A 3 1.496 -4.150 -3.539 1.00 0.54 C ATOM 190 CG1 VAL A 3 2.553 -5.019 -2.891 1.00 1.03 C ATOM 191 CG2 VAL A 3 0.578 -4.950 -4.434 1.00 1.53 C ATOM 0 H VAL A 3 2.479 -2.599 -1.735 1.00 0.42 H new ATOM 0 HA VAL A 3 -0.175 -2.909 -2.992 1.00 0.40 H new ATOM 0 HB VAL A 3 2.024 -3.435 -4.170 1.00 0.54 H new ATOM 0 HG11 VAL A 3 3.092 -5.571 -3.661 1.00 1.03 H new ATOM 0 HG12 VAL A 3 3.252 -4.391 -2.338 1.00 1.03 H new ATOM 0 HG13 VAL A 3 2.077 -5.722 -2.207 1.00 1.03 H new ATOM 0 HG21 VAL A 3 1.172 -5.509 -5.157 1.00 1.53 H new ATOM 0 HG22 VAL A 3 -0.006 -5.644 -3.829 1.00 1.53 H new ATOM 0 HG23 VAL A 3 -0.095 -4.274 -4.962 1.00 1.53 H new ATOM 201 N LEU A 4 -1.142 -4.550 -1.468 1.00 0.34 N ATOM 202 CA LEU A 4 -1.874 -5.286 -0.443 1.00 0.41 C ATOM 203 C LEU A 4 -2.153 -6.689 -0.939 1.00 0.36 C ATOM 204 O LEU A 4 -2.538 -6.870 -2.087 1.00 0.32 O ATOM 205 CB LEU A 4 -3.227 -4.615 -0.166 1.00 0.49 C ATOM 206 CG LEU A 4 -3.507 -4.213 1.289 1.00 0.96 C ATOM 207 CD1 LEU A 4 -4.959 -3.795 1.443 1.00 1.85 C ATOM 208 CD2 LEU A 4 -3.177 -5.348 2.249 1.00 1.66 C ATOM 0 H LEU A 4 -1.710 -4.312 -2.281 1.00 0.34 H new ATOM 0 HA LEU A 4 -1.272 -5.302 0.465 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -3.298 -3.722 -0.787 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -4.017 -5.292 -0.491 1.00 0.49 H new ATOM 0 HG LEU A 4 -2.864 -3.368 1.538 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -5.148 -3.512 2.478 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -5.164 -2.946 0.791 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -5.608 -4.627 1.170 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -3.386 -5.032 3.271 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -3.786 -6.219 2.006 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -2.122 -5.607 2.158 1.00 1.66 H new ATOM 220 N SER A 5 -2.014 -7.675 -0.076 1.00 0.42 N ATOM 221 CA SER A 5 -2.171 -9.048 -0.502 1.00 0.43 C ATOM 222 C SER A 5 -3.637 -9.454 -0.432 1.00 0.43 C ATOM 223 O SER A 5 -4.193 -9.658 0.645 1.00 0.55 O ATOM 224 CB SER A 5 -1.319 -9.973 0.366 1.00 0.55 C ATOM 225 OG SER A 5 0.002 -9.475 0.500 1.00 1.19 O ATOM 0 H SER A 5 -1.795 -7.553 0.913 1.00 0.42 H new ATOM 0 HA SER A 5 -1.834 -9.136 -1.535 1.00 0.43 H new ATOM 0 HB2 SER A 5 -1.774 -10.074 1.351 1.00 0.55 H new ATOM 0 HB3 SER A 5 -1.292 -10.969 -0.076 1.00 0.55 H new ATOM 0 HG SER A 5 0.526 -10.084 1.061 1.00 1.19 H new ATOM 231 N ARG A 6 -4.254 -9.546 -1.605 1.00 0.37 N ATOM 232 CA ARG A 6 -5.661 -9.873 -1.726 1.00 0.42 C ATOM 233 C ARG A 6 -5.832 -10.647 -3.009 1.00 0.38 C ATOM 234 O ARG A 6 -5.662 -10.100 -4.095 1.00 0.37 O ATOM 235 CB ARG A 6 -6.525 -8.603 -1.757 1.00 0.50 C ATOM 236 CG ARG A 6 -6.686 -7.921 -0.411 1.00 0.96 C ATOM 237 CD ARG A 6 -7.531 -8.732 0.560 1.00 1.31 C ATOM 238 NE ARG A 6 -8.962 -8.490 0.381 1.00 1.92 N ATOM 239 CZ ARG A 6 -9.832 -8.364 1.385 1.00 2.57 C ATOM 240 NH1 ARG A 6 -9.439 -8.500 2.646 1.00 2.77 N ATOM 241 NH2 ARG A 6 -11.102 -8.097 1.119 1.00 3.50 N ATOM 0 H ARG A 6 -3.786 -9.394 -2.499 1.00 0.37 H new ATOM 0 HA ARG A 6 -5.983 -10.461 -0.867 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -6.084 -7.895 -2.459 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -7.512 -8.859 -2.141 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -5.702 -7.750 0.025 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -7.145 -6.943 -0.556 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -7.323 -9.793 0.421 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -7.247 -8.483 1.582 1.00 1.31 H new ATOM 0 HE ARG A 6 -9.318 -8.413 -0.572 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -8.462 -8.703 2.857 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -10.114 -8.401 3.404 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -11.409 -7.989 0.152 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -11.773 -7.999 1.881 1.00 3.50 H new ATOM 255 N LYS A 7 -6.228 -11.891 -2.888 1.00 0.40 N ATOM 256 CA LYS A 7 -6.196 -12.804 -4.018 1.00 0.42 C ATOM 257 C LYS A 7 -7.541 -12.757 -4.714 1.00 0.45 C ATOM 258 O LYS A 7 -7.971 -13.702 -5.373 1.00 0.61 O ATOM 259 CB LYS A 7 -5.855 -14.217 -3.522 1.00 0.47 C ATOM 260 CG LYS A 7 -5.009 -14.221 -2.251 1.00 0.64 C ATOM 261 CD LYS A 7 -3.726 -13.440 -2.402 1.00 0.77 C ATOM 262 CE LYS A 7 -3.286 -12.890 -1.059 1.00 0.66 C ATOM 263 NZ LYS A 7 -2.880 -13.964 -0.109 1.00 0.85 N ATOM 0 H LYS A 7 -6.577 -12.300 -2.021 1.00 0.40 H new ATOM 0 HA LYS A 7 -5.428 -12.513 -4.734 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -6.780 -14.763 -3.337 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -5.321 -14.752 -4.308 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -5.591 -13.801 -1.431 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -4.773 -15.250 -1.980 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -2.947 -14.082 -2.813 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -3.870 -12.622 -3.108 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -2.451 -12.205 -1.206 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -4.100 -12.311 -0.622 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -2.604 -13.538 0.799 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -3.678 -14.614 0.041 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -2.074 -14.490 -0.504 1.00 0.85 H new ATOM 277 N ILE A 8 -8.175 -11.606 -4.569 1.00 0.47 N ATOM 278 CA ILE A 8 -9.541 -11.413 -4.984 1.00 0.53 C ATOM 279 C ILE A 8 -9.612 -10.476 -6.185 1.00 0.54 C ATOM 280 O ILE A 8 -10.609 -10.454 -6.908 1.00 0.66 O ATOM 281 CB ILE A 8 -10.367 -10.852 -3.807 1.00 0.62 C ATOM 282 CG1 ILE A 8 -9.927 -11.552 -2.505 1.00 0.66 C ATOM 283 CG2 ILE A 8 -11.856 -11.056 -4.055 1.00 0.72 C ATOM 284 CD1 ILE A 8 -10.769 -11.209 -1.295 1.00 1.17 C ATOM 0 H ILE A 8 -7.747 -10.777 -4.156 1.00 0.47 H new ATOM 0 HA ILE A 8 -9.958 -12.374 -5.284 1.00 0.53 H new ATOM 0 HB ILE A 8 -10.190 -9.780 -3.716 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -9.957 -12.631 -2.659 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -8.890 -11.288 -2.297 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -12.423 -10.655 -3.215 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.147 -10.539 -4.969 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.065 -12.121 -4.158 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -10.390 -11.744 -0.424 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -10.721 -10.136 -1.110 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -11.804 -11.499 -1.478 1.00 1.17 H new ATOM 296 N ASN A 9 -8.528 -9.723 -6.398 1.00 0.50 N ATOM 297 CA ASN A 9 -8.442 -8.715 -7.467 1.00 0.51 C ATOM 298 C ASN A 9 -9.613 -7.759 -7.378 1.00 0.56 C ATOM 299 O ASN A 9 -10.093 -7.232 -8.387 1.00 0.74 O ATOM 300 CB ASN A 9 -8.415 -9.356 -8.858 1.00 0.60 C ATOM 301 CG ASN A 9 -7.519 -10.572 -8.941 1.00 1.27 C ATOM 302 OD1 ASN A 9 -6.549 -10.700 -8.197 1.00 2.27 O ATOM 303 ND2 ASN A 9 -7.838 -11.472 -9.855 1.00 1.56 N ATOM 0 H ASN A 9 -7.681 -9.793 -5.834 1.00 0.50 H new ATOM 0 HA ASN A 9 -7.507 -8.173 -7.326 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -9.429 -9.641 -9.138 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -8.079 -8.616 -9.585 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -7.270 -12.312 -9.963 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -8.652 -11.326 -10.452 1.00 1.56 H new ATOM 310 N GLU A 10 -10.059 -7.537 -6.158 1.00 0.74 N ATOM 311 CA GLU A 10 -11.173 -6.655 -5.899 1.00 0.81 C ATOM 312 C GLU A 10 -10.748 -5.212 -6.082 1.00 0.77 C ATOM 313 O GLU A 10 -9.569 -4.917 -6.279 1.00 1.04 O ATOM 314 CB GLU A 10 -11.688 -6.882 -4.482 1.00 0.87 C ATOM 315 CG GLU A 10 -10.611 -6.722 -3.422 1.00 0.82 C ATOM 316 CD GLU A 10 -11.099 -7.078 -2.042 1.00 0.95 C ATOM 317 OE1 GLU A 10 -11.745 -6.226 -1.410 1.00 1.12 O ATOM 318 OE2 GLU A 10 -10.828 -8.198 -1.574 1.00 1.11 O ATOM 0 H GLU A 10 -9.659 -7.963 -5.322 1.00 0.74 H new ATOM 0 HA GLU A 10 -11.974 -6.871 -6.605 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.496 -6.179 -4.279 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -12.112 -7.884 -4.412 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -9.760 -7.353 -3.676 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.256 -5.692 -3.423 1.00 0.82 H new ATOM 325 N ALA A 11 -11.705 -4.321 -6.004 1.00 0.53 N ATOM 326 CA ALA A 11 -11.428 -2.914 -6.175 1.00 0.46 C ATOM 327 C ALA A 11 -11.579 -2.206 -4.845 1.00 0.38 C ATOM 328 O ALA A 11 -12.594 -2.359 -4.165 1.00 0.41 O ATOM 329 CB ALA A 11 -12.359 -2.314 -7.211 1.00 0.56 C ATOM 0 H ALA A 11 -12.684 -4.544 -5.823 1.00 0.53 H new ATOM 0 HA ALA A 11 -10.405 -2.788 -6.529 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -12.138 -1.253 -7.328 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -12.217 -2.822 -8.165 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -13.392 -2.435 -6.885 1.00 0.56 H new ATOM 335 N ILE A 12 -10.579 -1.432 -4.472 1.00 0.34 N ATOM 336 CA ILE A 12 -10.554 -0.846 -3.149 1.00 0.32 C ATOM 337 C ILE A 12 -10.869 0.639 -3.201 1.00 0.28 C ATOM 338 O ILE A 12 -10.093 1.438 -3.723 1.00 0.33 O ATOM 339 CB ILE A 12 -9.185 -1.058 -2.465 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.785 -2.536 -2.505 1.00 0.42 C ATOM 341 CG2 ILE A 12 -9.224 -0.568 -1.025 1.00 0.46 C ATOM 342 CD1 ILE A 12 -9.770 -3.458 -1.815 1.00 0.98 C ATOM 0 H ILE A 12 -9.780 -1.196 -5.061 1.00 0.34 H new ATOM 0 HA ILE A 12 -11.321 -1.351 -2.562 1.00 0.32 H new ATOM 0 HB ILE A 12 -8.440 -0.479 -3.012 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -8.680 -2.846 -3.545 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -7.807 -2.650 -2.038 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -8.251 -0.726 -0.560 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -9.466 0.495 -1.009 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -9.984 -1.121 -0.473 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -9.417 -4.487 -1.886 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -9.858 -3.176 -0.766 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -10.745 -3.375 -2.296 1.00 0.98 H new ATOM 354 N GLN A 13 -12.036 0.985 -2.683 1.00 0.25 N ATOM 355 CA GLN A 13 -12.426 2.370 -2.509 1.00 0.26 C ATOM 356 C GLN A 13 -12.668 2.611 -1.040 1.00 0.25 C ATOM 357 O GLN A 13 -13.694 2.208 -0.492 1.00 0.30 O ATOM 358 CB GLN A 13 -13.687 2.685 -3.325 1.00 0.33 C ATOM 359 CG GLN A 13 -14.088 4.167 -3.346 1.00 0.40 C ATOM 360 CD GLN A 13 -14.838 4.628 -2.117 1.00 0.81 C ATOM 361 OE1 GLN A 13 -16.059 4.495 -2.019 1.00 1.62 O ATOM 362 NE2 GLN A 13 -14.109 5.226 -1.197 1.00 0.91 N ATOM 0 H GLN A 13 -12.737 0.313 -2.372 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.633 3.027 -2.867 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -13.532 2.351 -4.351 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -14.517 2.104 -2.923 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -13.189 4.773 -3.456 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.706 4.351 -4.225 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -13.100 5.312 -1.322 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -14.553 5.603 -0.360 1.00 0.91 H new ATOM 371 N ILE A 14 -11.703 3.228 -0.391 1.00 0.25 N ATOM 372 CA ILE A 14 -11.857 3.587 0.997 1.00 0.26 C ATOM 373 C ILE A 14 -12.011 5.092 1.131 1.00 0.29 C ATOM 374 O ILE A 14 -11.105 5.870 0.792 1.00 0.30 O ATOM 375 CB ILE A 14 -10.709 3.075 1.905 1.00 0.26 C ATOM 376 CG1 ILE A 14 -9.321 3.455 1.360 1.00 0.28 C ATOM 377 CG2 ILE A 14 -10.821 1.566 2.090 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.764 2.499 0.327 1.00 0.31 C ATOM 0 H ILE A 14 -10.807 3.489 -0.803 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.761 3.088 1.347 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.813 3.564 2.874 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -9.378 4.451 0.920 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.622 3.515 2.194 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -10.010 1.217 2.729 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -11.778 1.326 2.554 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.755 1.075 1.119 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.784 2.847 0.000 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.669 1.505 0.765 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.437 2.456 -0.529 1.00 0.31 H new ATOM 390 N GLY A 15 -13.214 5.480 1.530 1.00 0.33 N ATOM 391 CA GLY A 15 -13.527 6.853 1.824 1.00 0.39 C ATOM 392 C GLY A 15 -13.712 7.687 0.587 1.00 0.59 C ATOM 393 O GLY A 15 -14.843 7.996 0.211 1.00 1.36 O ATOM 0 H GLY A 15 -13.998 4.840 1.657 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -14.437 6.893 2.423 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.728 7.281 2.429 1.00 0.39 H new ATOM 397 N ALA A 16 -12.609 8.005 -0.070 1.00 0.46 N ATOM 398 CA ALA A 16 -12.627 8.882 -1.230 1.00 0.51 C ATOM 399 C ALA A 16 -11.215 9.136 -1.716 1.00 0.49 C ATOM 400 O ALA A 16 -10.988 9.354 -2.904 1.00 0.71 O ATOM 401 CB ALA A 16 -13.303 10.211 -0.911 1.00 0.71 C ATOM 0 H ALA A 16 -11.681 7.665 0.183 1.00 0.46 H new ATOM 0 HA ALA A 16 -13.199 8.384 -2.013 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -13.300 10.843 -1.799 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -14.331 10.030 -0.598 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -12.762 10.711 -0.108 1.00 0.71 H new ATOM 407 N ASP A 17 -10.265 9.106 -0.786 1.00 0.45 N ATOM 408 CA ASP A 17 -8.877 9.387 -1.115 1.00 0.47 C ATOM 409 C ASP A 17 -8.281 8.242 -1.912 1.00 0.40 C ATOM 410 O ASP A 17 -7.468 8.462 -2.810 1.00 0.45 O ATOM 411 CB ASP A 17 -8.043 9.645 0.150 1.00 0.53 C ATOM 412 CG ASP A 17 -6.610 10.041 -0.167 1.00 1.10 C ATOM 413 OD1 ASP A 17 -6.403 11.074 -0.836 1.00 1.04 O ATOM 414 OD2 ASP A 17 -5.680 9.319 0.257 1.00 1.80 O ATOM 0 H ASP A 17 -10.433 8.891 0.197 1.00 0.45 H new ATOM 0 HA ASP A 17 -8.855 10.292 -1.723 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -8.513 10.434 0.736 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -8.040 8.747 0.768 1.00 0.53 H new ATOM 419 N ILE A 18 -8.704 7.015 -1.618 1.00 0.35 N ATOM 420 CA ILE A 18 -8.140 5.873 -2.312 1.00 0.35 C ATOM 421 C ILE A 18 -9.219 5.018 -2.964 1.00 0.31 C ATOM 422 O ILE A 18 -10.020 4.374 -2.286 1.00 0.30 O ATOM 423 CB ILE A 18 -7.282 4.988 -1.381 1.00 0.41 C ATOM 424 CG1 ILE A 18 -6.157 5.809 -0.736 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.699 3.811 -2.157 1.00 0.41 C ATOM 426 CD1 ILE A 18 -5.131 6.330 -1.720 1.00 0.61 C ATOM 0 H ILE A 18 -9.416 6.794 -0.922 1.00 0.35 H new ATOM 0 HA ILE A 18 -7.496 6.285 -3.089 1.00 0.35 H new ATOM 0 HB ILE A 18 -7.924 4.602 -0.589 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -6.596 6.653 -0.204 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -5.652 5.192 0.007 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -6.097 3.196 -1.488 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.509 3.211 -2.570 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -6.074 4.184 -2.968 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -4.371 6.899 -1.185 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.662 5.491 -2.235 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -5.621 6.975 -2.449 1.00 0.61 H new ATOM 438 N GLU A 19 -9.252 5.063 -4.284 1.00 0.34 N ATOM 439 CA GLU A 19 -10.043 4.137 -5.079 1.00 0.35 C ATOM 440 C GLU A 19 -9.190 3.614 -6.226 1.00 0.36 C ATOM 441 O GLU A 19 -8.819 4.381 -7.116 1.00 0.44 O ATOM 442 CB GLU A 19 -11.282 4.826 -5.653 1.00 0.47 C ATOM 443 CG GLU A 19 -12.112 3.916 -6.546 1.00 1.35 C ATOM 444 CD GLU A 19 -12.965 4.687 -7.528 1.00 1.71 C ATOM 445 OE1 GLU A 19 -14.117 5.022 -7.193 1.00 2.27 O ATOM 446 OE2 GLU A 19 -12.482 4.959 -8.649 1.00 2.07 O ATOM 0 H GLU A 19 -8.731 5.743 -4.837 1.00 0.34 H new ATOM 0 HA GLU A 19 -10.367 3.318 -4.437 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -11.903 5.185 -4.833 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -10.972 5.701 -6.224 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -11.448 3.247 -7.094 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -12.754 3.291 -5.925 1.00 1.35 H new ATOM 453 N VAL A 20 -8.873 2.323 -6.213 1.00 0.36 N ATOM 454 CA VAL A 20 -8.029 1.745 -7.255 1.00 0.43 C ATOM 455 C VAL A 20 -7.775 0.254 -7.027 1.00 0.39 C ATOM 456 O VAL A 20 -7.757 -0.219 -5.891 1.00 0.36 O ATOM 457 CB VAL A 20 -6.666 2.489 -7.341 1.00 0.52 C ATOM 458 CG1 VAL A 20 -5.838 2.290 -6.074 1.00 0.52 C ATOM 459 CG2 VAL A 20 -5.879 2.060 -8.571 1.00 0.67 C ATOM 0 H VAL A 20 -9.184 1.662 -5.501 1.00 0.36 H new ATOM 0 HA VAL A 20 -8.569 1.862 -8.194 1.00 0.43 H new ATOM 0 HB VAL A 20 -6.885 3.553 -7.433 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -4.893 2.824 -6.170 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -6.388 2.676 -5.216 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -5.642 1.227 -5.931 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -4.931 2.598 -8.603 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -5.686 0.988 -8.524 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -6.455 2.286 -9.468 1.00 0.67 H new ATOM 469 N LYS A 21 -7.631 -0.481 -8.123 1.00 0.44 N ATOM 470 CA LYS A 21 -7.069 -1.819 -8.086 1.00 0.44 C ATOM 471 C LYS A 21 -5.992 -1.947 -9.150 1.00 0.46 C ATOM 472 O LYS A 21 -6.268 -2.123 -10.332 1.00 0.57 O ATOM 473 CB LYS A 21 -8.139 -2.920 -8.227 1.00 0.55 C ATOM 474 CG LYS A 21 -9.360 -2.573 -9.077 1.00 1.51 C ATOM 475 CD LYS A 21 -9.072 -2.592 -10.571 1.00 2.23 C ATOM 476 CE LYS A 21 -10.300 -2.217 -11.383 1.00 3.01 C ATOM 477 NZ LYS A 21 -10.693 -0.797 -11.183 1.00 3.67 N ATOM 0 H LYS A 21 -7.900 -0.166 -9.055 1.00 0.44 H new ATOM 0 HA LYS A 21 -6.621 -1.967 -7.103 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -7.666 -3.804 -8.653 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -8.483 -3.192 -7.229 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -10.160 -3.280 -8.858 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -9.722 -1.584 -8.795 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -8.262 -1.898 -10.795 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -8.731 -3.585 -10.864 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -10.102 -2.392 -12.440 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -11.131 -2.865 -11.103 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -11.424 -0.538 -11.876 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -11.069 -0.673 -10.221 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -9.862 -0.185 -11.311 1.00 3.67 H new ATOM 491 N VAL A 22 -4.758 -1.801 -8.721 1.00 0.40 N ATOM 492 CA VAL A 22 -3.628 -2.079 -9.589 1.00 0.42 C ATOM 493 C VAL A 22 -2.991 -3.381 -9.153 1.00 0.38 C ATOM 494 O VAL A 22 -2.375 -3.473 -8.093 1.00 0.39 O ATOM 495 CB VAL A 22 -2.581 -0.936 -9.626 1.00 0.54 C ATOM 496 CG1 VAL A 22 -3.118 0.250 -10.407 1.00 1.32 C ATOM 497 CG2 VAL A 22 -2.177 -0.498 -8.231 1.00 0.82 C ATOM 0 H VAL A 22 -4.509 -1.493 -7.781 1.00 0.40 H new ATOM 0 HA VAL A 22 -4.004 -2.160 -10.609 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.693 -1.323 -10.126 1.00 0.54 H new ATOM 0 HG11 VAL A 22 -2.371 1.043 -10.423 1.00 1.32 H new ATOM 0 HG12 VAL A 22 -3.342 -0.058 -11.428 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -4.027 0.618 -9.931 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -1.442 0.304 -8.300 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -3.055 -0.140 -7.693 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -1.743 -1.343 -7.696 1.00 0.82 H new ATOM 507 N ILE A 23 -3.173 -4.392 -9.967 1.00 0.39 N ATOM 508 CA ILE A 23 -2.792 -5.736 -9.601 1.00 0.38 C ATOM 509 C ILE A 23 -1.344 -6.001 -9.969 1.00 0.41 C ATOM 510 O ILE A 23 -0.904 -5.710 -11.084 1.00 0.50 O ATOM 511 CB ILE A 23 -3.725 -6.757 -10.280 1.00 0.45 C ATOM 512 CG1 ILE A 23 -5.178 -6.498 -9.850 1.00 0.51 C ATOM 513 CG2 ILE A 23 -3.307 -8.181 -9.934 1.00 0.48 C ATOM 514 CD1 ILE A 23 -6.202 -7.177 -10.731 1.00 1.39 C ATOM 0 H ILE A 23 -3.586 -4.309 -10.896 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.890 -5.844 -8.521 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.650 -6.639 -11.361 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -5.310 -6.840 -8.824 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -5.363 -5.424 -9.854 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -3.979 -8.886 -10.423 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -2.287 -8.354 -10.276 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.356 -8.322 -8.854 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -7.204 -6.949 -10.367 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -6.097 -6.817 -11.754 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -6.044 -8.255 -10.708 1.00 1.39 H new ATOM 526 N ALA A 24 -0.607 -6.549 -9.025 1.00 0.38 N ATOM 527 CA ALA A 24 0.800 -6.824 -9.221 1.00 0.45 C ATOM 528 C ALA A 24 1.088 -8.284 -8.931 1.00 0.41 C ATOM 529 O ALA A 24 0.309 -8.953 -8.251 1.00 0.39 O ATOM 530 CB ALA A 24 1.643 -5.922 -8.329 1.00 0.55 C ATOM 0 H ALA A 24 -0.964 -6.814 -8.107 1.00 0.38 H new ATOM 0 HA ALA A 24 1.061 -6.618 -10.259 1.00 0.45 H new ATOM 0 HB1 ALA A 24 2.699 -6.139 -8.486 1.00 0.55 H new ATOM 0 HB2 ALA A 24 1.446 -4.879 -8.577 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.387 -6.101 -7.285 1.00 0.55 H new ATOM 536 N VAL A 25 2.203 -8.779 -9.442 1.00 0.56 N ATOM 537 CA VAL A 25 2.537 -10.181 -9.282 1.00 0.60 C ATOM 538 C VAL A 25 3.364 -10.404 -8.018 1.00 0.56 C ATOM 539 O VAL A 25 4.398 -9.768 -7.803 1.00 0.78 O ATOM 540 CB VAL A 25 3.277 -10.739 -10.524 1.00 0.91 C ATOM 541 CG1 VAL A 25 4.550 -9.955 -10.817 1.00 1.48 C ATOM 542 CG2 VAL A 25 3.582 -12.221 -10.353 1.00 1.67 C ATOM 0 H VAL A 25 2.887 -8.234 -9.967 1.00 0.56 H new ATOM 0 HA VAL A 25 1.600 -10.728 -9.182 1.00 0.60 H new ATOM 0 HB VAL A 25 2.614 -10.622 -11.381 1.00 0.91 H new ATOM 0 HG11 VAL A 25 5.042 -10.375 -11.694 1.00 1.48 H new ATOM 0 HG12 VAL A 25 4.299 -8.911 -11.006 1.00 1.48 H new ATOM 0 HG13 VAL A 25 5.221 -10.017 -9.960 1.00 1.48 H new ATOM 0 HG21 VAL A 25 4.101 -12.590 -11.237 1.00 1.67 H new ATOM 0 HG22 VAL A 25 4.213 -12.364 -9.476 1.00 1.67 H new ATOM 0 HG23 VAL A 25 2.650 -12.772 -10.223 1.00 1.67 H new ATOM 552 N GLU A 26 2.868 -11.291 -7.175 1.00 0.43 N ATOM 553 CA GLU A 26 3.522 -11.643 -5.927 1.00 0.48 C ATOM 554 C GLU A 26 4.136 -13.038 -6.067 1.00 0.53 C ATOM 555 O GLU A 26 3.953 -13.910 -5.219 1.00 0.68 O ATOM 556 CB GLU A 26 2.474 -11.614 -4.811 1.00 0.51 C ATOM 557 CG GLU A 26 3.013 -11.846 -3.411 1.00 0.74 C ATOM 558 CD GLU A 26 3.926 -10.749 -2.928 1.00 1.01 C ATOM 559 OE1 GLU A 26 5.016 -10.592 -3.516 1.00 1.50 O ATOM 560 OE2 GLU A 26 3.552 -10.020 -1.987 1.00 1.85 O ATOM 0 H GLU A 26 1.994 -11.791 -7.338 1.00 0.43 H new ATOM 0 HA GLU A 26 4.318 -10.938 -5.686 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.970 -10.648 -4.833 1.00 0.51 H new ATOM 0 HB3 GLU A 26 1.720 -12.372 -5.023 1.00 0.51 H new ATOM 0 HG2 GLU A 26 2.176 -11.942 -2.719 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.553 -12.793 -3.391 1.00 0.74 H new ATOM 567 N GLY A 27 4.851 -13.243 -7.165 1.00 0.54 N ATOM 568 CA GLY A 27 5.371 -14.555 -7.481 1.00 0.60 C ATOM 569 C GLY A 27 4.275 -15.467 -7.985 1.00 0.69 C ATOM 570 O GLY A 27 4.088 -15.625 -9.195 1.00 0.80 O ATOM 0 H GLY A 27 5.080 -12.518 -7.845 1.00 0.54 H new ATOM 0 HA2 GLY A 27 6.152 -14.468 -8.236 1.00 0.60 H new ATOM 0 HA3 GLY A 27 5.832 -14.990 -6.594 1.00 0.60 H new ATOM 574 N ASP A 28 3.530 -16.038 -7.051 1.00 0.75 N ATOM 575 CA ASP A 28 2.384 -16.879 -7.375 1.00 0.93 C ATOM 576 C ASP A 28 1.209 -16.512 -6.485 1.00 0.85 C ATOM 577 O ASP A 28 0.265 -17.281 -6.304 1.00 1.07 O ATOM 578 CB ASP A 28 2.730 -18.363 -7.239 1.00 1.21 C ATOM 579 CG ASP A 28 3.595 -18.855 -8.379 1.00 1.64 C ATOM 580 OD1 ASP A 28 3.050 -19.127 -9.468 1.00 2.13 O ATOM 581 OD2 ASP A 28 4.826 -18.963 -8.199 1.00 2.21 O ATOM 0 H ASP A 28 3.700 -15.933 -6.051 1.00 0.75 H new ATOM 0 HA ASP A 28 2.107 -16.703 -8.415 1.00 0.93 H new ATOM 0 HB2 ASP A 28 3.248 -18.528 -6.294 1.00 1.21 H new ATOM 0 HB3 ASP A 28 1.810 -18.947 -7.205 1.00 1.21 H new ATOM 586 N GLN A 29 1.281 -15.312 -5.951 1.00 0.61 N ATOM 587 CA GLN A 29 0.212 -14.736 -5.164 1.00 0.54 C ATOM 588 C GLN A 29 -0.302 -13.512 -5.901 1.00 0.41 C ATOM 589 O GLN A 29 0.458 -12.850 -6.607 1.00 0.38 O ATOM 590 CB GLN A 29 0.753 -14.367 -3.780 1.00 0.60 C ATOM 591 CG GLN A 29 -0.202 -13.575 -2.900 1.00 0.62 C ATOM 592 CD GLN A 29 0.154 -13.680 -1.432 1.00 0.73 C ATOM 593 OE1 GLN A 29 -0.313 -14.576 -0.732 1.00 1.01 O ATOM 594 NE2 GLN A 29 0.966 -12.760 -0.952 1.00 0.74 N ATOM 0 H GLN A 29 2.092 -14.702 -6.052 1.00 0.61 H new ATOM 0 HA GLN A 29 -0.607 -15.442 -5.028 1.00 0.54 H new ATOM 0 HB2 GLN A 29 1.026 -15.284 -3.258 1.00 0.60 H new ATOM 0 HB3 GLN A 29 1.668 -13.788 -3.908 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -0.188 -12.528 -3.202 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -1.219 -13.937 -3.052 1.00 0.62 H new ATOM 0 HE21 GLN A 29 1.332 -12.033 -1.566 1.00 0.74 H new ATOM 0 HE22 GLN A 29 1.228 -12.775 0.034 1.00 0.74 H new ATOM 603 N VAL A 30 -1.585 -13.220 -5.783 1.00 0.37 N ATOM 604 CA VAL A 30 -2.124 -12.067 -6.477 1.00 0.31 C ATOM 605 C VAL A 30 -2.492 -10.980 -5.483 1.00 0.24 C ATOM 606 O VAL A 30 -3.219 -11.212 -4.509 1.00 0.28 O ATOM 607 CB VAL A 30 -3.359 -12.416 -7.346 1.00 0.42 C ATOM 608 CG1 VAL A 30 -3.552 -11.389 -8.452 1.00 1.08 C ATOM 609 CG2 VAL A 30 -3.245 -13.818 -7.929 1.00 0.98 C ATOM 0 H VAL A 30 -2.257 -13.750 -5.228 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.342 -11.710 -7.148 1.00 0.31 H new ATOM 0 HB VAL A 30 -4.236 -12.392 -6.699 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -4.425 -11.656 -9.048 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -3.701 -10.403 -8.011 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -2.669 -11.371 -9.090 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -4.126 -14.033 -8.533 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -2.353 -13.881 -8.552 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -3.174 -14.544 -7.119 1.00 0.98 H new ATOM 619 N LYS A 31 -1.932 -9.811 -5.679 1.00 0.20 N ATOM 620 CA LYS A 31 -2.189 -8.723 -4.776 1.00 0.21 C ATOM 621 C LYS A 31 -2.418 -7.408 -5.530 1.00 0.22 C ATOM 622 O LYS A 31 -1.823 -7.171 -6.580 1.00 0.25 O ATOM 623 CB LYS A 31 -1.041 -8.642 -3.778 1.00 0.31 C ATOM 624 CG LYS A 31 0.248 -8.090 -4.335 1.00 0.38 C ATOM 625 CD LYS A 31 1.393 -8.311 -3.363 1.00 0.55 C ATOM 626 CE LYS A 31 0.994 -7.917 -1.950 1.00 0.64 C ATOM 627 NZ LYS A 31 2.090 -8.138 -0.974 1.00 0.91 N ATOM 0 H LYS A 31 -1.301 -9.592 -6.450 1.00 0.20 H new ATOM 0 HA LYS A 31 -3.113 -8.905 -4.227 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -1.352 -8.021 -2.938 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -0.851 -9.640 -3.383 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.474 -8.572 -5.286 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.136 -7.025 -4.536 1.00 0.38 H new ATOM 0 HD2 LYS A 31 1.692 -9.359 -3.381 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.258 -7.727 -3.676 1.00 0.55 H new ATOM 0 HE2 LYS A 31 0.704 -6.866 -1.936 1.00 0.64 H new ATOM 0 HE3 LYS A 31 0.119 -8.493 -1.648 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 1.727 -8.672 -0.159 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 2.855 -8.677 -1.427 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 2.457 -7.220 -0.651 1.00 0.91 H new ATOM 641 N LEU A 32 -3.292 -6.573 -4.987 1.00 0.27 N ATOM 642 CA LEU A 32 -3.593 -5.266 -5.566 1.00 0.30 C ATOM 643 C LEU A 32 -2.827 -4.204 -4.807 1.00 0.29 C ATOM 644 O LEU A 32 -2.362 -4.464 -3.712 1.00 0.33 O ATOM 645 CB LEU A 32 -5.089 -4.983 -5.479 1.00 0.43 C ATOM 646 CG LEU A 32 -5.638 -4.824 -4.060 1.00 0.53 C ATOM 647 CD1 LEU A 32 -5.728 -3.354 -3.674 1.00 0.57 C ATOM 648 CD2 LEU A 32 -6.994 -5.499 -3.934 1.00 0.75 C ATOM 0 H LEU A 32 -3.813 -6.779 -4.135 1.00 0.27 H new ATOM 0 HA LEU A 32 -3.298 -5.258 -6.615 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -5.304 -4.073 -6.039 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -5.626 -5.794 -5.971 1.00 0.43 H new ATOM 0 HG LEU A 32 -4.948 -5.311 -3.371 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -6.121 -3.267 -2.661 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -4.736 -2.905 -3.718 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -6.392 -2.836 -4.366 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -7.369 -5.376 -2.918 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -7.693 -5.045 -4.636 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -6.894 -6.561 -4.157 1.00 0.75 H new ATOM 660 N GLY A 33 -2.708 -3.011 -5.352 1.00 0.29 N ATOM 661 CA GLY A 33 -1.889 -2.020 -4.700 1.00 0.29 C ATOM 662 C GLY A 33 -2.529 -0.653 -4.640 1.00 0.30 C ATOM 663 O GLY A 33 -3.359 -0.311 -5.483 1.00 0.41 O ATOM 0 H GLY A 33 -3.155 -2.713 -6.219 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -1.667 -2.353 -3.686 1.00 0.29 H new ATOM 0 HA3 GLY A 33 -0.937 -1.944 -5.226 1.00 0.29 H new ATOM 667 N ILE A 34 -2.169 0.119 -3.624 1.00 0.26 N ATOM 668 CA ILE A 34 -2.551 1.518 -3.571 1.00 0.30 C ATOM 669 C ILE A 34 -1.317 2.393 -3.785 1.00 0.29 C ATOM 670 O ILE A 34 -0.308 2.264 -3.085 1.00 0.27 O ATOM 671 CB ILE A 34 -3.258 1.912 -2.250 1.00 0.34 C ATOM 672 CG1 ILE A 34 -2.298 1.892 -1.055 1.00 0.35 C ATOM 673 CG2 ILE A 34 -4.435 0.987 -2.001 1.00 0.36 C ATOM 674 CD1 ILE A 34 -2.707 2.840 0.047 1.00 1.16 C ATOM 0 H ILE A 34 -1.615 -0.201 -2.829 1.00 0.26 H new ATOM 0 HA ILE A 34 -3.276 1.680 -4.369 1.00 0.30 H new ATOM 0 HB ILE A 34 -3.616 2.936 -2.356 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -2.246 0.879 -0.655 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -1.296 2.152 -1.397 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.929 1.268 -1.071 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -5.143 1.068 -2.826 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -4.080 -0.041 -1.927 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -1.988 2.780 0.864 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.732 3.859 -0.340 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -3.697 2.567 0.413 1.00 1.16 H new ATOM 686 N ASP A 35 -1.383 3.255 -4.780 1.00 0.36 N ATOM 687 CA ASP A 35 -0.267 4.129 -5.092 1.00 0.37 C ATOM 688 C ASP A 35 -0.651 5.587 -4.882 1.00 0.38 C ATOM 689 O ASP A 35 -1.680 6.054 -5.374 1.00 0.51 O ATOM 690 CB ASP A 35 0.223 3.879 -6.526 1.00 0.53 C ATOM 691 CG ASP A 35 0.919 5.078 -7.143 1.00 1.15 C ATOM 692 OD1 ASP A 35 2.107 5.306 -6.827 1.00 1.94 O ATOM 693 OD2 ASP A 35 0.280 5.808 -7.927 1.00 1.40 O ATOM 0 H ASP A 35 -2.195 3.370 -5.386 1.00 0.36 H new ATOM 0 HA ASP A 35 0.555 3.903 -4.412 1.00 0.37 H new ATOM 0 HB2 ASP A 35 0.908 3.031 -6.525 1.00 0.53 H new ATOM 0 HB3 ASP A 35 -0.627 3.601 -7.149 1.00 0.53 H new ATOM 698 N ALA A 36 0.171 6.291 -4.122 1.00 0.34 N ATOM 699 CA ALA A 36 -0.093 7.676 -3.783 1.00 0.42 C ATOM 700 C ALA A 36 1.186 8.497 -3.859 1.00 0.46 C ATOM 701 O ALA A 36 2.270 7.991 -3.552 1.00 0.49 O ATOM 702 CB ALA A 36 -0.706 7.771 -2.394 1.00 0.48 C ATOM 0 H ALA A 36 1.034 5.920 -3.726 1.00 0.34 H new ATOM 0 HA ALA A 36 -0.803 8.081 -4.504 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -0.899 8.816 -2.152 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.643 7.214 -2.371 1.00 0.48 H new ATOM 0 HB3 ALA A 36 -0.016 7.351 -1.662 1.00 0.48 H new ATOM 708 N PRO A 37 1.074 9.779 -4.242 1.00 0.54 N ATOM 709 CA PRO A 37 2.227 10.685 -4.378 1.00 0.63 C ATOM 710 C PRO A 37 2.775 11.149 -3.026 1.00 0.61 C ATOM 711 O PRO A 37 3.098 12.325 -2.844 1.00 0.65 O ATOM 712 CB PRO A 37 1.647 11.867 -5.154 1.00 0.71 C ATOM 713 CG PRO A 37 0.206 11.885 -4.788 1.00 0.77 C ATOM 714 CD PRO A 37 -0.193 10.450 -4.593 1.00 0.62 C ATOM 0 HA PRO A 37 3.071 10.201 -4.869 1.00 0.63 H new ATOM 0 HB2 PRO A 37 2.138 12.801 -4.879 1.00 0.71 H new ATOM 0 HB3 PRO A 37 1.782 11.740 -6.228 1.00 0.71 H new ATOM 0 HG2 PRO A 37 0.042 12.462 -3.878 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -0.389 12.352 -5.573 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -0.935 10.345 -3.801 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -0.631 10.030 -5.498 1.00 0.62 H new ATOM 722 N LYS A 38 2.868 10.205 -2.088 1.00 0.59 N ATOM 723 CA LYS A 38 3.437 10.446 -0.759 1.00 0.63 C ATOM 724 C LYS A 38 2.753 11.588 -0.019 1.00 0.68 C ATOM 725 O LYS A 38 3.361 12.258 0.811 1.00 1.12 O ATOM 726 CB LYS A 38 4.937 10.687 -0.859 1.00 0.73 C ATOM 727 CG LYS A 38 5.740 9.404 -0.847 1.00 1.19 C ATOM 728 CD LYS A 38 5.664 8.718 0.509 1.00 0.90 C ATOM 729 CE LYS A 38 6.787 9.164 1.431 1.00 0.92 C ATOM 730 NZ LYS A 38 6.608 10.555 1.926 1.00 1.86 N ATOM 0 H LYS A 38 2.549 9.246 -2.229 1.00 0.59 H new ATOM 0 HA LYS A 38 3.258 9.546 -0.170 1.00 0.63 H new ATOM 0 HB2 LYS A 38 5.152 11.236 -1.776 1.00 0.73 H new ATOM 0 HB3 LYS A 38 5.255 11.317 -0.028 1.00 0.73 H new ATOM 0 HG2 LYS A 38 5.366 8.731 -1.619 1.00 1.19 H new ATOM 0 HG3 LYS A 38 6.780 9.621 -1.090 1.00 1.19 H new ATOM 0 HD2 LYS A 38 4.703 8.938 0.974 1.00 0.90 H new ATOM 0 HD3 LYS A 38 5.713 7.638 0.373 1.00 0.90 H new ATOM 0 HE2 LYS A 38 6.844 8.485 2.282 1.00 0.92 H new ATOM 0 HE3 LYS A 38 7.737 9.091 0.901 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 7.112 10.670 2.828 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 6.991 11.224 1.228 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 5.596 10.745 2.069 1.00 1.86 H new ATOM 744 N HIS A 39 1.479 11.785 -0.312 1.00 0.67 N ATOM 745 CA HIS A 39 0.643 12.687 0.470 1.00 0.67 C ATOM 746 C HIS A 39 0.439 12.093 1.870 1.00 0.62 C ATOM 747 O HIS A 39 0.985 11.033 2.189 1.00 0.70 O ATOM 748 CB HIS A 39 -0.727 12.863 -0.217 1.00 0.69 C ATOM 749 CG HIS A 39 -1.604 11.640 -0.123 1.00 0.60 C ATOM 750 ND1 HIS A 39 -1.115 10.410 0.255 1.00 0.57 N ATOM 751 CD2 HIS A 39 -2.939 11.473 -0.288 1.00 0.59 C ATOM 752 CE1 HIS A 39 -2.093 9.545 0.322 1.00 0.55 C ATOM 753 NE2 HIS A 39 -3.216 10.156 -0.003 1.00 0.54 N ATOM 0 H HIS A 39 0.997 11.332 -1.088 1.00 0.67 H new ATOM 0 HA HIS A 39 1.131 13.659 0.546 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -1.246 13.709 0.234 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -0.570 13.109 -1.267 1.00 0.69 H new ATOM 0 HD2 HIS A 39 -3.650 12.230 -0.586 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -1.998 8.505 0.597 1.00 0.55 H new ATOM 0 HE2 HIS A 39 -4.139 9.723 -0.037 1.00 0.54 H new ATOM 762 N ILE A 40 -0.401 12.722 2.661 1.00 0.63 N ATOM 763 CA ILE A 40 -0.830 12.141 3.913 1.00 0.64 C ATOM 764 C ILE A 40 -2.121 11.390 3.650 1.00 0.44 C ATOM 765 O ILE A 40 -2.910 11.798 2.798 1.00 0.44 O ATOM 766 CB ILE A 40 -1.070 13.192 5.022 1.00 0.85 C ATOM 767 CG1 ILE A 40 -2.253 14.106 4.659 1.00 0.90 C ATOM 768 CG2 ILE A 40 0.201 13.996 5.275 1.00 1.06 C ATOM 769 CD1 ILE A 40 -1.903 15.293 3.778 1.00 1.02 C ATOM 0 H ILE A 40 -0.801 13.638 2.459 1.00 0.63 H new ATOM 0 HA ILE A 40 -0.037 11.486 4.273 1.00 0.64 H new ATOM 0 HB ILE A 40 -1.328 12.674 5.946 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -3.012 13.509 4.153 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -2.702 14.477 5.581 1.00 0.90 H new ATOM 0 HG21 ILE A 40 0.016 14.732 6.058 1.00 1.06 H new ATOM 0 HG22 ILE A 40 1.000 13.324 5.589 1.00 1.06 H new ATOM 0 HG23 ILE A 40 0.496 14.508 4.359 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -2.802 15.876 3.578 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -1.170 15.920 4.286 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -1.485 14.937 2.837 1.00 1.02 H new ATOM 781 N ASP A 41 -2.326 10.291 4.330 1.00 0.43 N ATOM 782 CA ASP A 41 -3.512 9.496 4.095 1.00 0.34 C ATOM 783 C ASP A 41 -4.653 9.938 4.995 1.00 0.31 C ATOM 784 O ASP A 41 -4.548 9.919 6.220 1.00 0.38 O ATOM 785 CB ASP A 41 -3.198 8.010 4.236 1.00 0.54 C ATOM 786 CG ASP A 41 -2.366 7.664 5.448 1.00 0.90 C ATOM 787 OD1 ASP A 41 -1.210 8.111 5.507 1.00 1.36 O ATOM 788 OD2 ASP A 41 -2.891 6.989 6.362 1.00 1.05 O ATOM 0 H ASP A 41 -1.696 9.926 5.045 1.00 0.43 H new ATOM 0 HA ASP A 41 -3.844 9.658 3.069 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -4.135 7.455 4.282 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -2.673 7.675 3.341 1.00 0.54 H new ATOM 793 N ILE A 42 -5.736 10.358 4.359 1.00 0.28 N ATOM 794 CA ILE A 42 -6.874 10.932 5.059 1.00 0.30 C ATOM 795 C ILE A 42 -7.802 9.837 5.544 1.00 0.29 C ATOM 796 O ILE A 42 -8.007 8.844 4.854 1.00 0.31 O ATOM 797 CB ILE A 42 -7.670 11.882 4.144 1.00 0.38 C ATOM 798 CG1 ILE A 42 -6.721 12.724 3.290 1.00 0.41 C ATOM 799 CG2 ILE A 42 -8.584 12.783 4.968 1.00 0.47 C ATOM 800 CD1 ILE A 42 -5.797 13.616 4.095 1.00 1.28 C ATOM 0 H ILE A 42 -5.850 10.311 3.347 1.00 0.28 H new ATOM 0 HA ILE A 42 -6.485 11.495 5.907 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.289 11.278 3.481 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -6.119 12.059 2.670 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -7.310 13.344 2.614 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -9.137 13.446 4.303 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.285 12.170 5.534 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -7.984 13.378 5.657 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -5.156 14.181 3.418 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -6.390 14.307 4.694 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -5.180 13.003 4.752 1.00 1.28 H new ATOM 812 N HIS A 43 -8.344 9.998 6.735 1.00 0.31 N ATOM 813 CA HIS A 43 -9.261 9.017 7.288 1.00 0.33 C ATOM 814 C HIS A 43 -10.476 9.722 7.860 1.00 0.45 C ATOM 815 O HIS A 43 -10.479 10.945 8.011 1.00 0.52 O ATOM 816 CB HIS A 43 -8.586 8.172 8.374 1.00 0.30 C ATOM 817 CG HIS A 43 -7.160 7.822 8.068 1.00 0.27 C ATOM 818 ND1 HIS A 43 -6.104 8.189 8.869 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.617 7.143 7.027 1.00 0.23 C ATOM 820 CE1 HIS A 43 -4.980 7.752 8.337 1.00 0.38 C ATOM 821 NE2 HIS A 43 -5.262 7.114 7.224 1.00 0.28 N ATOM 0 H HIS A 43 -8.166 10.799 7.340 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.569 8.347 6.486 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.623 8.714 9.319 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -9.155 7.252 8.512 1.00 0.30 H new ATOM 0 HD2 HIS A 43 -7.153 6.707 6.197 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -3.991 7.895 8.748 1.00 0.38 H new ATOM 0 HE2 HIS A 43 -4.582 6.669 6.607 1.00 0.28 H new ATOM 830 N ARG A 44 -11.505 8.959 8.156 1.00 0.52 N ATOM 831 CA ARG A 44 -12.729 9.520 8.706 1.00 0.70 C ATOM 832 C ARG A 44 -13.137 8.749 9.953 1.00 0.87 C ATOM 833 O ARG A 44 -13.579 7.601 9.862 1.00 1.74 O ATOM 834 CB ARG A 44 -13.849 9.521 7.656 1.00 0.99 C ATOM 835 CG ARG A 44 -14.069 8.177 6.978 1.00 1.38 C ATOM 836 CD ARG A 44 -15.162 8.253 5.924 1.00 1.75 C ATOM 837 NE ARG A 44 -14.857 9.235 4.881 1.00 2.71 N ATOM 838 CZ ARG A 44 -15.628 9.459 3.821 1.00 3.43 C ATOM 839 NH1 ARG A 44 -16.734 8.749 3.638 1.00 3.41 N ATOM 840 NH2 ARG A 44 -15.293 10.398 2.944 1.00 4.52 N ATOM 0 H ARG A 44 -11.523 7.947 8.027 1.00 0.52 H new ATOM 0 HA ARG A 44 -12.547 10.557 8.988 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -14.779 9.831 8.133 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -13.617 10.266 6.895 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -13.139 7.846 6.515 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -14.336 7.431 7.726 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -15.295 7.271 5.469 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -16.107 8.513 6.401 1.00 1.75 H new ATOM 0 HE ARG A 44 -14.000 9.781 4.973 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -16.995 8.029 4.312 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -17.323 8.923 2.824 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -14.445 10.947 3.084 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -15.884 10.570 2.131 1.00 4.52 H new ATOM 854 N LYS A 45 -12.952 9.387 11.114 1.00 0.90 N ATOM 855 CA LYS A 45 -13.163 8.751 12.415 1.00 0.97 C ATOM 856 C LYS A 45 -12.087 7.692 12.666 1.00 1.10 C ATOM 857 O LYS A 45 -11.209 7.864 13.514 1.00 2.07 O ATOM 858 CB LYS A 45 -14.569 8.134 12.500 1.00 1.13 C ATOM 859 CG LYS A 45 -14.801 7.301 13.744 1.00 1.58 C ATOM 860 CD LYS A 45 -16.143 6.592 13.696 1.00 2.14 C ATOM 861 CE LYS A 45 -16.275 5.577 14.821 1.00 2.99 C ATOM 862 NZ LYS A 45 -15.202 4.550 14.762 1.00 3.41 N ATOM 0 H LYS A 45 -12.651 10.360 11.176 1.00 0.90 H new ATOM 0 HA LYS A 45 -13.085 9.513 13.190 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -15.308 8.934 12.468 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -14.735 7.511 11.621 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -14.003 6.565 13.845 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -14.758 7.941 14.625 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -16.946 7.325 13.769 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -16.257 6.090 12.735 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -16.235 6.091 15.781 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -17.248 5.090 14.760 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -15.502 3.704 15.286 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -15.019 4.296 13.770 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -14.333 4.931 15.188 1.00 3.41 H new ATOM 876 N GLU A 46 -12.151 6.622 11.897 1.00 0.79 N ATOM 877 CA GLU A 46 -11.190 5.538 11.978 1.00 0.83 C ATOM 878 C GLU A 46 -10.369 5.507 10.695 1.00 0.92 C ATOM 879 O GLU A 46 -10.813 6.021 9.661 1.00 1.78 O ATOM 880 CB GLU A 46 -11.930 4.212 12.203 1.00 0.95 C ATOM 881 CG GLU A 46 -13.041 3.957 11.195 1.00 1.87 C ATOM 882 CD GLU A 46 -14.058 2.940 11.678 1.00 2.53 C ATOM 883 OE1 GLU A 46 -15.020 3.329 12.373 1.00 2.94 O ATOM 884 OE2 GLU A 46 -13.893 1.738 11.370 1.00 3.10 O ATOM 0 H GLU A 46 -12.876 6.479 11.194 1.00 0.79 H new ATOM 0 HA GLU A 46 -10.513 5.691 12.818 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -11.213 3.393 12.156 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -12.354 4.208 13.207 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -13.550 4.896 10.978 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -12.603 3.608 10.260 1.00 1.87 H new ATOM 891 N ILE A 47 -9.170 4.941 10.742 1.00 0.52 N ATOM 892 CA ILE A 47 -8.341 4.905 9.552 1.00 0.42 C ATOM 893 C ILE A 47 -8.889 3.901 8.554 1.00 0.37 C ATOM 894 O ILE A 47 -8.982 2.706 8.826 1.00 0.40 O ATOM 895 CB ILE A 47 -6.851 4.603 9.827 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.643 3.173 10.336 1.00 0.53 C ATOM 897 CG2 ILE A 47 -6.282 5.605 10.817 1.00 0.52 C ATOM 898 CD1 ILE A 47 -5.192 2.815 10.586 1.00 0.61 C ATOM 0 H ILE A 47 -8.760 4.511 11.571 1.00 0.52 H new ATOM 0 HA ILE A 47 -8.380 5.913 9.139 1.00 0.42 H new ATOM 0 HB ILE A 47 -6.318 4.695 8.881 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -7.204 3.042 11.261 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -7.059 2.475 9.609 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -5.232 5.379 11.000 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -6.370 6.611 10.408 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -6.835 5.545 11.754 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -5.127 1.788 10.944 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.628 2.912 9.658 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -4.775 3.488 11.336 1.00 0.61 H new ATOM 910 N TYR A 48 -9.293 4.398 7.407 1.00 0.32 N ATOM 911 CA TYR A 48 -9.862 3.541 6.396 1.00 0.30 C ATOM 912 C TYR A 48 -8.789 3.017 5.438 1.00 0.29 C ATOM 913 O TYR A 48 -9.041 2.125 4.633 1.00 0.30 O ATOM 914 CB TYR A 48 -11.024 4.257 5.692 1.00 0.29 C ATOM 915 CG TYR A 48 -10.699 5.480 4.853 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.542 5.502 4.090 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.494 6.614 4.861 1.00 0.32 C ATOM 918 CE1 TYR A 48 -9.179 6.619 3.367 1.00 0.23 C ATOM 919 CE2 TYR A 48 -11.144 7.733 4.132 1.00 0.33 C ATOM 920 CZ TYR A 48 -10.231 7.702 3.252 1.00 0.29 C ATOM 921 OH TYR A 48 -9.614 8.856 2.689 1.00 0.31 O ATOM 0 H TYR A 48 -9.238 5.384 7.153 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.281 2.653 6.870 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.523 3.532 5.048 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.744 4.555 6.454 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -8.911 4.626 4.061 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.402 6.623 5.446 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.205 6.715 2.911 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -11.663 8.662 4.316 1.00 0.33 H new ATOM 0 HH TYR A 48 -8.896 9.164 3.280 1.00 0.31 H new ATOM 931 N LEU A 49 -7.578 3.558 5.554 1.00 0.29 N ATOM 932 CA LEU A 49 -6.473 3.156 4.686 1.00 0.29 C ATOM 933 C LEU A 49 -5.679 2.001 5.281 1.00 0.30 C ATOM 934 O LEU A 49 -5.892 0.856 4.912 1.00 0.36 O ATOM 935 CB LEU A 49 -5.536 4.334 4.410 1.00 0.36 C ATOM 936 CG LEU A 49 -5.781 5.074 3.096 1.00 0.40 C ATOM 937 CD1 LEU A 49 -6.115 6.529 3.357 1.00 0.60 C ATOM 938 CD2 LEU A 49 -4.557 4.967 2.200 1.00 0.67 C ATOM 0 H LEU A 49 -7.337 4.274 6.239 1.00 0.29 H new ATOM 0 HA LEU A 49 -6.914 2.822 3.747 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -5.625 5.046 5.230 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -4.509 3.968 4.415 1.00 0.36 H new ATOM 0 HG LEU A 49 -6.630 4.612 2.591 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -6.286 7.039 2.409 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -7.014 6.592 3.970 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -5.285 7.005 3.880 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -4.742 5.498 1.266 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -3.697 5.409 2.704 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -4.353 3.918 1.987 1.00 0.67 H new ATOM 950 N THR A 50 -4.751 2.338 6.182 1.00 0.31 N ATOM 951 CA THR A 50 -3.826 1.394 6.831 1.00 0.36 C ATOM 952 C THR A 50 -2.801 0.801 5.847 1.00 0.41 C ATOM 953 O THR A 50 -1.726 0.388 6.254 1.00 0.75 O ATOM 954 CB THR A 50 -4.538 0.257 7.625 1.00 0.41 C ATOM 955 OG1 THR A 50 -3.712 -0.140 8.726 1.00 0.94 O ATOM 956 CG2 THR A 50 -4.814 -0.977 6.774 1.00 0.93 C ATOM 0 H THR A 50 -4.616 3.301 6.491 1.00 0.31 H new ATOM 0 HA THR A 50 -3.289 2.000 7.561 1.00 0.36 H new ATOM 0 HB THR A 50 -5.494 0.658 7.961 1.00 0.41 H new ATOM 0 HG1 THR A 50 -3.086 -0.834 8.432 1.00 0.94 H new ATOM 0 HG21 THR A 50 -5.311 -1.734 7.381 1.00 0.93 H new ATOM 0 HG22 THR A 50 -5.456 -0.705 5.936 1.00 0.93 H new ATOM 0 HG23 THR A 50 -3.873 -1.376 6.395 1.00 0.93 H new ATOM 964 N ILE A 51 -3.111 0.805 4.559 1.00 0.34 N ATOM 965 CA ILE A 51 -2.231 0.205 3.557 1.00 0.38 C ATOM 966 C ILE A 51 -0.946 1.007 3.437 1.00 0.35 C ATOM 967 O ILE A 51 0.142 0.499 3.715 1.00 0.36 O ATOM 968 CB ILE A 51 -2.920 0.117 2.173 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.403 -0.174 2.368 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.278 -0.969 1.326 1.00 0.61 C ATOM 971 CD1 ILE A 51 -5.229 -0.101 1.105 1.00 0.83 C ATOM 0 H ILE A 51 -3.964 1.216 4.179 1.00 0.34 H new ATOM 0 HA ILE A 51 -2.000 -0.808 3.887 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.802 1.068 1.653 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.511 -1.169 2.800 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.807 0.534 3.092 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -2.775 -1.016 0.357 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -1.222 -0.741 1.181 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.376 -1.930 1.831 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -6.271 -0.322 1.338 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -5.157 0.900 0.680 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -4.856 -0.829 0.384 1.00 0.83 H new ATOM 983 N GLN A 52 -1.067 2.269 3.052 1.00 0.36 N ATOM 984 CA GLN A 52 0.102 3.122 2.977 1.00 0.39 C ATOM 985 C GLN A 52 0.478 3.598 4.373 1.00 0.38 C ATOM 986 O GLN A 52 1.618 3.933 4.625 1.00 0.53 O ATOM 987 CB GLN A 52 -0.124 4.339 2.073 1.00 0.47 C ATOM 988 CG GLN A 52 -0.800 5.514 2.776 1.00 0.60 C ATOM 989 CD GLN A 52 -0.540 6.842 2.090 1.00 0.85 C ATOM 990 OE1 GLN A 52 -0.416 6.912 0.868 1.00 0.89 O ATOM 991 NE2 GLN A 52 -0.415 7.901 2.877 1.00 1.32 N ATOM 0 H GLN A 52 -1.946 2.715 2.792 1.00 0.36 H new ATOM 0 HA GLN A 52 0.909 2.531 2.544 1.00 0.39 H new ATOM 0 HB2 GLN A 52 0.837 4.669 1.677 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -0.734 4.038 1.221 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -1.875 5.337 2.817 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -0.446 5.567 3.806 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -0.525 7.802 3.886 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -0.209 8.815 2.473 1.00 1.32 H new ATOM 1000 N GLU A 53 -0.495 3.625 5.272 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.273 4.125 6.625 1.00 0.32 C ATOM 1002 C GLU A 53 0.702 3.201 7.353 1.00 0.32 C ATOM 1003 O GLU A 53 1.627 3.655 8.030 1.00 0.39 O ATOM 1004 CB GLU A 53 -1.624 4.220 7.351 1.00 0.39 C ATOM 1005 CG GLU A 53 -1.642 5.139 8.568 1.00 0.66 C ATOM 1006 CD GLU A 53 -1.004 4.539 9.803 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -1.593 3.610 10.393 1.00 1.89 O ATOM 1008 OE2 GLU A 53 0.106 4.971 10.169 1.00 1.41 O ATOM 0 H GLU A 53 -1.447 3.307 5.091 1.00 0.31 H new ATOM 0 HA GLU A 53 0.169 5.121 6.600 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.376 4.567 6.642 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -1.920 3.220 7.666 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -1.125 6.066 8.318 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -2.675 5.402 8.797 1.00 0.66 H new ATOM 1015 N GLU A 54 0.504 1.901 7.169 1.00 0.33 N ATOM 1016 CA GLU A 54 1.417 0.891 7.685 1.00 0.39 C ATOM 1017 C GLU A 54 2.790 1.008 7.040 1.00 0.43 C ATOM 1018 O GLU A 54 3.817 0.748 7.671 1.00 0.54 O ATOM 1019 CB GLU A 54 0.846 -0.501 7.416 1.00 0.47 C ATOM 1020 CG GLU A 54 0.096 -1.074 8.608 1.00 0.56 C ATOM 1021 CD GLU A 54 -0.659 -2.341 8.281 1.00 1.15 C ATOM 1022 OE1 GLU A 54 -0.083 -3.442 8.425 1.00 1.46 O ATOM 1023 OE2 GLU A 54 -1.849 -2.246 7.910 1.00 1.84 O ATOM 0 H GLU A 54 -0.292 1.519 6.659 1.00 0.33 H new ATOM 0 HA GLU A 54 1.527 1.049 8.758 1.00 0.39 H new ATOM 0 HB2 GLU A 54 0.174 -0.453 6.559 1.00 0.47 H new ATOM 0 HB3 GLU A 54 1.659 -1.175 7.146 1.00 0.47 H new ATOM 0 HG2 GLU A 54 0.804 -1.277 9.411 1.00 0.56 H new ATOM 0 HG3 GLU A 54 -0.604 -0.327 8.982 1.00 0.56 H new ATOM 1030 N ASN A 55 2.798 1.415 5.786 1.00 0.41 N ATOM 1031 CA ASN A 55 4.019 1.441 5.002 1.00 0.50 C ATOM 1032 C ASN A 55 4.521 2.864 4.800 1.00 0.57 C ATOM 1033 O ASN A 55 5.280 3.372 5.623 1.00 1.17 O ATOM 1034 CB ASN A 55 3.769 0.737 3.675 1.00 0.62 C ATOM 1035 CG ASN A 55 3.691 -0.775 3.864 1.00 1.36 C ATOM 1036 OD1 ASN A 55 4.687 -1.486 3.740 1.00 1.97 O ATOM 1037 ND2 ASN A 55 2.505 -1.277 4.174 1.00 1.85 N ATOM 0 H ASN A 55 1.969 1.734 5.285 1.00 0.41 H new ATOM 0 HA ASN A 55 4.805 0.912 5.541 1.00 0.50 H new ATOM 0 HB2 ASN A 55 2.840 1.101 3.236 1.00 0.62 H new ATOM 0 HB3 ASN A 55 4.569 0.979 2.975 1.00 0.62 H new ATOM 0 HD21 ASN A 55 2.398 -2.281 4.317 1.00 1.85 H new ATOM 0 HD22 ASN A 55 1.699 -0.659 4.269 1.00 1.85 H new ATOM 1044 N ASN A 56 4.091 3.492 3.700 1.00 0.67 N ATOM 1045 CA ASN A 56 4.356 4.910 3.430 1.00 0.75 C ATOM 1046 C ASN A 56 5.836 5.165 3.183 1.00 0.99 C ATOM 1047 O ASN A 56 6.271 5.351 2.045 1.00 1.50 O ATOM 1048 CB ASN A 56 3.866 5.784 4.596 1.00 0.71 C ATOM 1049 CG ASN A 56 3.785 7.259 4.234 1.00 0.84 C ATOM 1050 OD1 ASN A 56 4.532 7.745 3.386 1.00 1.28 O ATOM 1051 ND2 ASN A 56 2.867 7.977 4.861 1.00 0.91 N ATOM 0 H ASN A 56 3.548 3.030 2.970 1.00 0.67 H new ATOM 0 HA ASN A 56 3.808 5.177 2.526 1.00 0.75 H new ATOM 0 HB2 ASN A 56 2.883 5.438 4.915 1.00 0.71 H new ATOM 0 HB3 ASN A 56 4.538 5.659 5.445 1.00 0.71 H new ATOM 0 HD21 ASN A 56 2.761 8.969 4.647 1.00 0.91 H new ATOM 0 HD22 ASN A 56 2.266 7.539 5.559 1.00 0.91 H new