USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 448 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 37 ASN :FLIP amide:sc= -1.04! C(o=-7.9!,f=-5.2!) USER MOD Set 1.2: A 57 ASN :FLIP amide:sc= -4.14 F(o=-7.9!,f=-5.2) USER MOD Set 2.1: A 46 THR OG1 : rot -172:sc= 0.093! USER MOD Set 2.2: A 50 THR OG1 : rot -7:sc= 1.54 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -1.01 (180deg=-1.47) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.36 USER MOD Single : A 10 TYR OH : rot 0:sc= -1.61 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0188 F(o=-2.2,f=-0.019) USER MOD Single : A 16 SER OG : rot 180:sc=0.000961 USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= -0.787 (180deg=-1.44) USER MOD Single : A 19 HIS : no HE2:sc= -5.61! C(o=-5.6!,f=-6.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 142:sc= 0.181 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -144:sc= -0.653 (180deg=-2.83!) USER MOD Single : A 30 ASN : amide:sc= -5.32! C(o=-5.3!,f=-14!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 156:sc= -1.54! (180deg=-2.41!) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0426 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -177:sc= 0 (180deg=-0.00529) USER MOD Single : A 42 LYS NZ :NH3+ -149:sc= -0.269 (180deg=-1.22!) USER MOD Single : A 44 MET CE :methyl -101:sc= -1.06 (180deg=-4.23!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -161:sc= -2.32! (180deg=-3.23!) USER MOD Single : A 55 LYS NZ :NH3+ 147:sc= -0.445 (180deg=-1.79!) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -6.281 2.556 -5.418 1.00 0.00 N ATOM 105 CA LYS A 8 -6.347 1.177 -4.945 1.00 0.00 C ATOM 106 C LYS A 8 -6.236 1.132 -3.427 1.00 0.00 C ATOM 107 O LYS A 8 -5.339 1.738 -2.842 1.00 0.00 O ATOM 108 CB LYS A 8 -5.217 0.357 -5.571 1.00 0.00 C ATOM 109 CG LYS A 8 -5.343 -1.135 -5.180 1.00 0.00 C ATOM 110 CD LYS A 8 -4.768 -2.029 -6.308 1.00 0.00 C ATOM 111 CE LYS A 8 -5.873 -2.417 -7.301 1.00 0.00 C ATOM 112 NZ LYS A 8 -6.389 -1.194 -7.980 1.00 0.00 N ATOM 0 HA LYS A 8 -7.306 0.752 -5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.246 0.458 -6.656 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.253 0.745 -5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.808 -1.322 -4.249 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.389 -1.386 -5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.971 -1.499 -6.830 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.325 -2.927 -5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.483 -3.117 -8.039 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.684 -2.924 -6.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.997 -1.470 -8.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.940 -0.628 -7.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.590 -0.630 -8.334 1.00 0.00 H new ATOM 126 N THR A 9 -7.157 0.411 -2.794 1.00 0.00 N ATOM 127 CA THR A 9 -7.158 0.295 -1.341 1.00 0.00 C ATOM 128 C THR A 9 -7.829 -1.002 -0.906 1.00 0.00 C ATOM 129 O THR A 9 -9.043 -1.159 -1.039 1.00 0.00 O ATOM 130 CB THR A 9 -7.903 1.486 -0.731 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.435 2.687 -1.324 1.00 0.00 O ATOM 132 CG2 THR A 9 -7.662 1.534 0.779 1.00 0.00 C ATOM 0 H THR A 9 -7.907 -0.098 -3.261 1.00 0.00 H new ATOM 0 HA THR A 9 -6.125 0.288 -0.992 1.00 0.00 H new ATOM 0 HB THR A 9 -8.971 1.376 -0.918 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.911 3.451 -0.936 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.195 2.384 1.206 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.024 0.612 1.235 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.595 1.640 0.974 1.00 0.00 H new ATOM 140 N TYR A 10 -7.032 -1.925 -0.373 1.00 0.00 N ATOM 141 CA TYR A 10 -7.554 -3.207 0.098 1.00 0.00 C ATOM 142 C TYR A 10 -7.806 -3.140 1.603 1.00 0.00 C ATOM 143 O TYR A 10 -6.868 -3.174 2.397 1.00 0.00 O ATOM 144 CB TYR A 10 -6.553 -4.330 -0.203 1.00 0.00 C ATOM 145 CG TYR A 10 -6.322 -4.446 -1.698 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.387 -4.785 -2.544 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.043 -4.227 -2.240 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.177 -4.905 -3.923 1.00 0.00 C ATOM 149 CE2 TYR A 10 -4.838 -4.351 -3.618 1.00 0.00 C ATOM 150 CZ TYR A 10 -5.905 -4.690 -4.460 1.00 0.00 C ATOM 151 OH TYR A 10 -5.702 -4.817 -5.818 1.00 0.00 O ATOM 0 H TYR A 10 -6.025 -1.811 -0.256 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.490 -3.416 -0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.609 -4.129 0.303 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.929 -5.275 0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.371 -4.954 -2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.220 -3.963 -1.593 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.000 -5.164 -4.573 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.855 -4.185 -4.034 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.545 -5.061 -6.253 1.00 0.00 H new ATOM 161 N ASP A 11 -9.077 -3.036 1.989 1.00 0.00 N ATOM 162 CA ASP A 11 -9.427 -2.957 3.401 1.00 0.00 C ATOM 163 C ASP A 11 -9.203 -4.297 4.090 1.00 0.00 C ATOM 164 O ASP A 11 -10.113 -5.118 4.193 1.00 0.00 O ATOM 165 CB ASP A 11 -10.886 -2.545 3.558 1.00 0.00 C ATOM 166 CG ASP A 11 -11.065 -1.087 3.149 1.00 0.00 C ATOM 167 OD1 ASP A 11 -10.175 -0.301 3.427 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.090 -0.778 2.564 1.00 0.00 O ATOM 0 H ASP A 11 -9.871 -3.005 1.350 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.785 -2.210 3.867 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.521 -3.184 2.944 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.202 -2.682 4.592 1.00 0.00 H new ATOM 173 N LEU A 12 -7.983 -4.503 4.562 1.00 0.00 N ATOM 174 CA LEU A 12 -7.622 -5.742 5.244 1.00 0.00 C ATOM 175 C LEU A 12 -8.562 -6.009 6.417 1.00 0.00 C ATOM 176 O LEU A 12 -9.053 -5.084 7.064 1.00 0.00 O ATOM 177 CB LEU A 12 -6.156 -5.644 5.739 1.00 0.00 C ATOM 178 CG LEU A 12 -5.201 -6.429 4.816 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.504 -6.139 3.327 1.00 0.00 C ATOM 180 CD2 LEU A 12 -3.754 -6.031 5.143 1.00 0.00 C ATOM 0 H LEU A 12 -7.222 -3.828 4.486 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.715 -6.573 4.545 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.851 -4.598 5.777 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.086 -6.033 6.755 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.343 -7.496 4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.816 -6.705 2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.529 -6.433 3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.381 -5.074 3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.070 -6.581 4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.626 -4.961 4.981 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.538 -6.269 6.185 1.00 0.00 H new ATOM 192 N GLN A 13 -8.796 -7.291 6.682 1.00 0.00 N ATOM 193 CA GLN A 13 -9.669 -7.688 7.779 1.00 0.00 C ATOM 194 C GLN A 13 -8.991 -7.421 9.120 1.00 0.00 C ATOM 195 O GLN A 13 -9.644 -7.394 10.163 1.00 0.00 O ATOM 196 CB GLN A 13 -10.004 -9.177 7.665 1.00 0.00 C ATOM 197 CG GLN A 13 -10.987 -9.392 6.513 1.00 0.00 C ATOM 198 CD GLN A 13 -11.136 -10.883 6.227 1.00 0.00 C ATOM 199 OE1 GLN A 13 -11.083 -11.737 7.213 1.00 0.00 O flip ATOM 200 NE2 GLN A 13 -11.305 -11.281 5.075 1.00 0.00 N flip ATOM 0 H GLN A 13 -8.396 -8.067 6.155 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.587 -7.103 7.722 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.095 -9.753 7.494 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.437 -9.536 8.599 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.957 -8.963 6.766 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.633 -8.876 5.621 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -11.346 -10.613 4.305 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.404 -12.279 4.890 1.00 0.00 H new ATOM 209 N ASP A 14 -7.676 -7.228 9.083 1.00 0.00 N ATOM 210 CA ASP A 14 -6.915 -6.964 10.300 1.00 0.00 C ATOM 211 C ASP A 14 -7.031 -5.495 10.695 1.00 0.00 C ATOM 212 O ASP A 14 -6.262 -5.004 11.521 1.00 0.00 O ATOM 213 CB ASP A 14 -5.443 -7.320 10.083 1.00 0.00 C ATOM 214 CG ASP A 14 -5.312 -8.798 9.725 1.00 0.00 C ATOM 215 OD1 ASP A 14 -5.502 -9.125 8.564 1.00 0.00 O ATOM 216 OD2 ASP A 14 -5.024 -9.579 10.616 1.00 0.00 O ATOM 0 H ASP A 14 -7.118 -7.249 8.229 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.323 -7.579 11.102 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.025 -6.706 9.286 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.871 -7.104 10.985 1.00 0.00 H new ATOM 221 N GLY A 15 -7.994 -4.804 10.099 1.00 0.00 N ATOM 222 CA GLY A 15 -8.201 -3.391 10.396 1.00 0.00 C ATOM 223 C GLY A 15 -7.189 -2.527 9.652 1.00 0.00 C ATOM 224 O GLY A 15 -7.350 -1.310 9.555 1.00 0.00 O ATOM 0 H GLY A 15 -8.640 -5.194 9.412 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.212 -3.100 10.113 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.110 -3.223 11.469 1.00 0.00 H new ATOM 228 N SER A 16 -6.147 -3.162 9.126 1.00 0.00 N ATOM 229 CA SER A 16 -5.116 -2.439 8.393 1.00 0.00 C ATOM 230 C SER A 16 -5.672 -1.896 7.080 1.00 0.00 C ATOM 231 O SER A 16 -6.885 -1.898 6.862 1.00 0.00 O ATOM 232 CB SER A 16 -3.928 -3.360 8.109 1.00 0.00 C ATOM 233 OG SER A 16 -3.663 -4.151 9.259 1.00 0.00 O ATOM 0 H SER A 16 -5.995 -4.168 9.193 1.00 0.00 H new ATOM 0 HA SER A 16 -4.783 -1.601 9.006 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.146 -4.001 7.255 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.049 -2.770 7.849 1.00 0.00 H new ATOM 0 HG SER A 16 -2.903 -4.744 9.080 1.00 0.00 H new ATOM 239 N LYS A 17 -4.783 -1.425 6.214 1.00 0.00 N ATOM 240 CA LYS A 17 -5.199 -0.873 4.931 1.00 0.00 C ATOM 241 C LYS A 17 -4.016 -0.801 3.969 1.00 0.00 C ATOM 242 O LYS A 17 -3.003 -0.178 4.270 1.00 0.00 O ATOM 243 CB LYS A 17 -5.773 0.529 5.147 1.00 0.00 C ATOM 244 CG LYS A 17 -6.446 1.029 3.864 1.00 0.00 C ATOM 245 CD LYS A 17 -6.645 2.544 3.953 1.00 0.00 C ATOM 246 CE LYS A 17 -7.484 2.882 5.187 1.00 0.00 C ATOM 247 NZ LYS A 17 -8.623 1.927 5.295 1.00 0.00 N ATOM 0 H LYS A 17 -3.776 -1.414 6.375 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.960 -1.522 4.497 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.496 0.512 5.963 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.978 1.214 5.440 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.832 0.782 2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.406 0.532 3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.679 3.045 4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.140 2.909 3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.867 2.830 6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.858 3.903 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.404 2.376 5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.947 1.664 4.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.314 1.074 5.804 1.00 0.00 H new ATOM 261 N VAL A 18 -4.148 -1.443 2.810 1.00 0.00 N ATOM 262 CA VAL A 18 -3.075 -1.437 1.814 1.00 0.00 C ATOM 263 C VAL A 18 -3.197 -0.224 0.889 1.00 0.00 C ATOM 264 O VAL A 18 -4.301 0.225 0.577 1.00 0.00 O ATOM 265 CB VAL A 18 -3.134 -2.705 0.950 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.776 -2.940 0.280 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.489 -3.925 1.801 1.00 0.00 C ATOM 0 H VAL A 18 -4.978 -1.969 2.538 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.130 -1.396 2.355 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.904 -2.566 0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.823 -3.841 -0.332 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.529 -2.086 -0.350 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.009 -3.061 1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.525 -4.812 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.733 -4.062 2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.462 -3.772 2.268 1.00 0.00 H new ATOM 277 N HIS A 19 -2.053 0.272 0.424 1.00 0.00 N ATOM 278 CA HIS A 19 -2.023 1.402 -0.505 1.00 0.00 C ATOM 279 C HIS A 19 -0.890 1.179 -1.508 1.00 0.00 C ATOM 280 O HIS A 19 0.278 1.099 -1.125 1.00 0.00 O ATOM 281 CB HIS A 19 -1.851 2.731 0.280 1.00 0.00 C ATOM 282 CG HIS A 19 -0.426 3.241 0.227 1.00 0.00 C ATOM 283 ND1 HIS A 19 -0.076 4.361 -0.511 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.737 2.803 0.816 1.00 0.00 C ATOM 285 CE1 HIS A 19 1.245 4.556 -0.348 1.00 0.00 C ATOM 286 NE2 HIS A 19 1.790 3.637 0.450 1.00 0.00 N ATOM 0 H HIS A 19 -1.133 -0.090 0.675 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.963 1.473 -1.053 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.521 3.485 -0.132 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.143 2.579 1.319 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -0.705 4.933 -1.075 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.821 1.943 1.464 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.798 5.361 -0.809 1.00 0.00 H new ATOM 295 N VAL A 20 -1.239 1.044 -2.788 1.00 0.00 N ATOM 296 CA VAL A 20 -0.232 0.790 -3.823 1.00 0.00 C ATOM 297 C VAL A 20 0.177 2.080 -4.535 1.00 0.00 C ATOM 298 O VAL A 20 -0.571 3.059 -4.557 1.00 0.00 O ATOM 299 CB VAL A 20 -0.770 -0.262 -4.826 1.00 0.00 C ATOM 300 CG1 VAL A 20 -1.826 -1.112 -4.129 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.409 0.411 -6.049 1.00 0.00 C ATOM 0 H VAL A 20 -2.197 1.105 -3.132 1.00 0.00 H new ATOM 0 HA VAL A 20 0.665 0.394 -3.347 1.00 0.00 H new ATOM 0 HB VAL A 20 0.065 -0.875 -5.163 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.212 -1.856 -4.826 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.380 -1.615 -3.271 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.642 -0.473 -3.791 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.777 -0.353 -6.734 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.239 1.039 -5.726 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.665 1.025 -6.556 1.00 0.00 H new ATOM 311 N PHE A 21 1.375 2.065 -5.118 1.00 0.00 N ATOM 312 CA PHE A 21 1.900 3.223 -5.838 1.00 0.00 C ATOM 313 C PHE A 21 1.681 3.064 -7.340 1.00 0.00 C ATOM 314 O PHE A 21 0.903 2.217 -7.777 1.00 0.00 O ATOM 315 CB PHE A 21 3.396 3.363 -5.559 1.00 0.00 C ATOM 316 CG PHE A 21 3.615 3.529 -4.075 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.602 2.407 -3.238 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.832 4.803 -3.536 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.806 2.558 -1.862 1.00 0.00 C ATOM 320 CE2 PHE A 21 4.035 4.955 -2.161 1.00 0.00 C ATOM 321 CZ PHE A 21 4.022 3.833 -1.323 1.00 0.00 C ATOM 0 H PHE A 21 2.002 1.260 -5.105 1.00 0.00 H new ATOM 0 HA PHE A 21 1.373 4.114 -5.496 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.929 2.483 -5.920 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.799 4.222 -6.096 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.434 1.425 -3.654 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.843 5.668 -4.182 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.797 1.693 -1.216 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.202 5.938 -1.745 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.179 3.951 -0.261 1.00 0.00 H new ATOM 331 N LYS A 22 2.376 3.883 -8.123 1.00 0.00 N ATOM 332 CA LYS A 22 2.255 3.821 -9.574 1.00 0.00 C ATOM 333 C LYS A 22 3.043 2.637 -10.124 1.00 0.00 C ATOM 334 O LYS A 22 2.806 2.189 -11.246 1.00 0.00 O ATOM 335 CB LYS A 22 2.774 5.119 -10.197 1.00 0.00 C ATOM 336 CG LYS A 22 1.972 6.305 -9.656 1.00 0.00 C ATOM 337 CD LYS A 22 2.222 7.537 -10.530 1.00 0.00 C ATOM 338 CE LYS A 22 3.693 7.949 -10.429 1.00 0.00 C ATOM 339 NZ LYS A 22 3.855 9.337 -10.947 1.00 0.00 N ATOM 0 H LYS A 22 3.024 4.592 -7.780 1.00 0.00 H new ATOM 0 HA LYS A 22 1.203 3.693 -9.829 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.832 5.247 -9.967 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.687 5.073 -11.283 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.909 6.064 -9.646 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.261 6.513 -8.626 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.966 7.318 -11.567 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.581 8.358 -10.210 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.027 7.894 -9.393 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.315 7.261 -11.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.854 9.619 -10.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.552 9.374 -11.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.273 9.988 -10.383 1.00 0.00 H new ATOM 353 N ASP A 23 3.981 2.137 -9.326 1.00 0.00 N ATOM 354 CA ASP A 23 4.800 1.003 -9.742 1.00 0.00 C ATOM 355 C ASP A 23 4.017 -0.299 -9.612 1.00 0.00 C ATOM 356 O ASP A 23 4.501 -1.365 -9.991 1.00 0.00 O ATOM 357 CB ASP A 23 6.064 0.931 -8.883 1.00 0.00 C ATOM 358 CG ASP A 23 6.957 2.134 -9.166 1.00 0.00 C ATOM 359 OD1 ASP A 23 6.800 2.729 -10.218 1.00 0.00 O ATOM 360 OD2 ASP A 23 7.784 2.444 -8.323 1.00 0.00 O ATOM 0 H ASP A 23 4.192 2.495 -8.395 1.00 0.00 H new ATOM 0 HA ASP A 23 5.079 1.142 -10.787 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.795 0.908 -7.827 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.605 0.009 -9.094 1.00 0.00 H new ATOM 365 N GLY A 24 2.804 -0.203 -9.075 1.00 0.00 N ATOM 366 CA GLY A 24 1.957 -1.378 -8.900 1.00 0.00 C ATOM 367 C GLY A 24 2.286 -2.102 -7.599 1.00 0.00 C ATOM 368 O GLY A 24 1.606 -3.058 -7.223 1.00 0.00 O ATOM 0 H GLY A 24 2.388 0.671 -8.755 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.909 -1.078 -8.898 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.093 -2.057 -9.742 1.00 0.00 H new ATOM 372 N LYS A 25 3.325 -1.641 -6.911 1.00 0.00 N ATOM 373 CA LYS A 25 3.722 -2.257 -5.650 1.00 0.00 C ATOM 374 C LYS A 25 2.762 -1.824 -4.545 1.00 0.00 C ATOM 375 O LYS A 25 2.277 -0.697 -4.552 1.00 0.00 O ATOM 376 CB LYS A 25 5.155 -1.818 -5.309 1.00 0.00 C ATOM 377 CG LYS A 25 6.158 -2.521 -6.244 1.00 0.00 C ATOM 378 CD LYS A 25 6.583 -3.873 -5.651 1.00 0.00 C ATOM 379 CE LYS A 25 7.191 -4.750 -6.749 1.00 0.00 C ATOM 380 NZ LYS A 25 7.654 -6.037 -6.156 1.00 0.00 N ATOM 0 H LYS A 25 3.902 -0.852 -7.201 1.00 0.00 H new ATOM 0 HA LYS A 25 3.688 -3.343 -5.739 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.247 -0.737 -5.411 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.381 -2.061 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.707 -2.672 -7.225 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.034 -1.889 -6.390 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.308 -3.719 -4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.722 -4.373 -5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.453 -4.941 -7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.026 -4.233 -7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.460 -6.814 -6.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.676 -5.986 -5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.149 -6.210 -5.263 1.00 0.00 H new ATOM 394 N MET A 26 2.493 -2.727 -3.605 1.00 0.00 N ATOM 395 CA MET A 26 1.579 -2.442 -2.499 1.00 0.00 C ATOM 396 C MET A 26 2.291 -1.691 -1.371 1.00 0.00 C ATOM 397 O MET A 26 3.422 -1.234 -1.528 1.00 0.00 O ATOM 398 CB MET A 26 0.997 -3.766 -1.968 1.00 0.00 C ATOM 399 CG MET A 26 -0.221 -4.164 -2.805 1.00 0.00 C ATOM 400 SD MET A 26 -0.614 -5.904 -2.507 1.00 0.00 S ATOM 401 CE MET A 26 -1.355 -6.256 -4.119 1.00 0.00 C ATOM 0 H MET A 26 2.895 -3.664 -3.586 1.00 0.00 H new ATOM 0 HA MET A 26 0.774 -1.805 -2.867 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.753 -4.550 -2.011 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.712 -3.656 -0.922 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.074 -3.538 -2.545 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.017 -4.002 -3.863 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.674 -7.298 -4.153 1.00 0.00 H new ATOM 0 HE2 MET A 26 -2.217 -5.607 -4.273 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.621 -6.076 -4.904 1.00 0.00 H new ATOM 411 N GLY A 27 1.610 -1.570 -0.232 1.00 0.00 N ATOM 412 CA GLY A 27 2.176 -0.877 0.923 1.00 0.00 C ATOM 413 C GLY A 27 1.221 -0.942 2.113 1.00 0.00 C ATOM 414 O GLY A 27 0.051 -0.584 1.998 1.00 0.00 O ATOM 0 H GLY A 27 0.671 -1.941 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.131 -1.328 1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.376 0.164 0.667 1.00 0.00 H new ATOM 418 N MET A 28 1.725 -1.405 3.253 1.00 0.00 N ATOM 419 CA MET A 28 0.897 -1.517 4.453 1.00 0.00 C ATOM 420 C MET A 28 0.704 -0.162 5.128 1.00 0.00 C ATOM 421 O MET A 28 1.636 0.636 5.223 1.00 0.00 O ATOM 422 CB MET A 28 1.553 -2.456 5.470 1.00 0.00 C ATOM 423 CG MET A 28 1.728 -3.863 4.886 1.00 0.00 C ATOM 424 SD MET A 28 0.125 -4.601 4.449 1.00 0.00 S ATOM 425 CE MET A 28 -0.696 -4.471 6.056 1.00 0.00 C ATOM 0 H MET A 28 2.692 -1.706 3.373 1.00 0.00 H new ATOM 0 HA MET A 28 -0.069 -1.908 4.135 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.524 -2.057 5.765 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.942 -2.506 6.371 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.362 -3.815 4.001 1.00 0.00 H new ATOM 0 HG3 MET A 28 2.238 -4.499 5.610 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.333 -5.342 6.211 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.054 -4.426 6.845 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.305 -3.567 6.082 1.00 0.00 H new ATOM 435 N GLU A 29 -0.507 0.065 5.634 1.00 0.00 N ATOM 436 CA GLU A 29 -0.833 1.299 6.349 1.00 0.00 C ATOM 437 C GLU A 29 -1.867 0.982 7.427 1.00 0.00 C ATOM 438 O GLU A 29 -3.044 0.773 7.127 1.00 0.00 O ATOM 439 CB GLU A 29 -1.394 2.362 5.385 1.00 0.00 C ATOM 440 CG GLU A 29 -0.249 3.076 4.660 1.00 0.00 C ATOM 441 CD GLU A 29 0.534 3.942 5.642 1.00 0.00 C ATOM 442 OE1 GLU A 29 0.121 5.068 5.867 1.00 0.00 O ATOM 443 OE2 GLU A 29 1.534 3.466 6.155 1.00 0.00 O ATOM 0 H GLU A 29 -1.283 -0.593 5.562 1.00 0.00 H new ATOM 0 HA GLU A 29 0.074 1.699 6.802 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.056 1.891 4.659 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.991 3.086 5.939 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.414 2.343 4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.647 3.694 3.855 1.00 0.00 H new ATOM 450 N ASN A 30 -1.420 0.926 8.677 1.00 0.00 N ATOM 451 CA ASN A 30 -2.316 0.611 9.785 1.00 0.00 C ATOM 452 C ASN A 30 -3.178 1.817 10.157 1.00 0.00 C ATOM 453 O ASN A 30 -3.014 2.905 9.606 1.00 0.00 O ATOM 454 CB ASN A 30 -1.501 0.144 10.997 1.00 0.00 C ATOM 455 CG ASN A 30 -0.805 1.326 11.664 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.773 2.425 11.108 1.00 0.00 O ATOM 457 ND2 ASN A 30 -0.245 1.166 12.832 1.00 0.00 N ATOM 0 H ASN A 30 -0.451 1.093 8.948 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.983 -0.192 9.470 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.156 -0.351 11.714 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.760 -0.591 10.682 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.220 1.952 13.286 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.273 0.255 13.290 1.00 0.00 H new ATOM 464 N LYS A 31 -4.102 1.606 11.089 1.00 0.00 N ATOM 465 CA LYS A 31 -4.999 2.671 11.529 1.00 0.00 C ATOM 466 C LYS A 31 -4.211 3.893 11.990 1.00 0.00 C ATOM 467 O LYS A 31 -4.657 5.028 11.819 1.00 0.00 O ATOM 468 CB LYS A 31 -5.886 2.158 12.675 1.00 0.00 C ATOM 469 CG LYS A 31 -6.989 3.193 13.028 1.00 0.00 C ATOM 470 CD LYS A 31 -6.558 4.062 14.221 1.00 0.00 C ATOM 471 CE LYS A 31 -7.723 4.959 14.642 1.00 0.00 C ATOM 472 NZ LYS A 31 -7.304 5.816 15.786 1.00 0.00 N ATOM 0 H LYS A 31 -4.250 0.710 11.554 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.624 2.967 10.686 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.347 1.213 12.388 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.273 1.960 13.554 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.190 3.827 12.164 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.918 2.675 13.266 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.252 3.429 15.054 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.696 4.671 13.949 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.038 5.581 13.804 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.581 4.349 14.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.097 6.426 16.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.024 5.214 16.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.498 6.408 15.500 1.00 0.00 H new ATOM 486 N PHE A 32 -3.046 3.658 12.583 1.00 0.00 N ATOM 487 CA PHE A 32 -2.214 4.757 13.070 1.00 0.00 C ATOM 488 C PHE A 32 -1.430 5.385 11.923 1.00 0.00 C ATOM 489 O PHE A 32 -0.505 6.167 12.147 1.00 0.00 O ATOM 490 CB PHE A 32 -1.244 4.244 14.135 1.00 0.00 C ATOM 491 CG PHE A 32 -2.025 3.732 15.323 1.00 0.00 C ATOM 492 CD1 PHE A 32 -2.559 2.439 15.304 1.00 0.00 C ATOM 493 CD2 PHE A 32 -2.215 4.553 16.441 1.00 0.00 C ATOM 494 CE1 PHE A 32 -3.282 1.965 16.404 1.00 0.00 C ATOM 495 CE2 PHE A 32 -2.939 4.079 17.542 1.00 0.00 C ATOM 496 CZ PHE A 32 -3.473 2.784 17.523 1.00 0.00 C ATOM 0 H PHE A 32 -2.657 2.728 12.738 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.864 5.515 13.507 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.623 3.448 13.724 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.572 5.044 14.446 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.413 1.807 14.440 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -1.803 5.551 16.454 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.693 0.966 16.390 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.086 4.711 18.405 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.032 2.418 18.371 1.00 0.00 H new ATOM 506 N GLY A 33 -1.805 5.040 10.697 1.00 0.00 N ATOM 507 CA GLY A 33 -1.131 5.578 9.522 1.00 0.00 C ATOM 508 C GLY A 33 0.308 5.081 9.445 1.00 0.00 C ATOM 509 O GLY A 33 1.059 5.466 8.549 1.00 0.00 O ATOM 0 H GLY A 33 -2.567 4.394 10.491 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.670 5.283 8.622 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.142 6.667 9.558 1.00 0.00 H new ATOM 513 N LYS A 34 0.683 4.222 10.387 1.00 0.00 N ATOM 514 CA LYS A 34 2.036 3.675 10.415 1.00 0.00 C ATOM 515 C LYS A 34 2.153 2.502 9.450 1.00 0.00 C ATOM 516 O LYS A 34 1.204 1.740 9.265 1.00 0.00 O ATOM 517 CB LYS A 34 2.386 3.213 11.831 1.00 0.00 C ATOM 518 CG LYS A 34 2.517 4.432 12.748 1.00 0.00 C ATOM 519 CD LYS A 34 2.533 3.975 14.208 1.00 0.00 C ATOM 520 CE LYS A 34 3.650 2.949 14.412 1.00 0.00 C ATOM 521 NZ LYS A 34 4.861 3.374 13.656 1.00 0.00 N ATOM 0 H LYS A 34 0.075 3.891 11.136 1.00 0.00 H new ATOM 0 HA LYS A 34 2.732 4.456 10.109 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.613 2.543 12.208 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.319 2.650 11.821 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.432 4.977 12.517 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.686 5.117 12.580 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.687 4.830 14.866 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.571 3.538 14.473 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.884 2.857 15.473 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.322 1.967 14.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.706 2.948 14.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.781 3.061 12.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.943 4.410 13.685 1.00 0.00 H new ATOM 535 N SER A 35 3.323 2.364 8.834 1.00 0.00 N ATOM 536 CA SER A 35 3.553 1.282 7.886 1.00 0.00 C ATOM 537 C SER A 35 3.839 -0.028 8.615 1.00 0.00 C ATOM 538 O SER A 35 4.605 -0.059 9.579 1.00 0.00 O ATOM 539 CB SER A 35 4.734 1.631 6.979 1.00 0.00 C ATOM 540 OG SER A 35 5.793 2.152 7.772 1.00 0.00 O ATOM 0 H SER A 35 4.121 2.984 8.974 1.00 0.00 H new ATOM 0 HA SER A 35 2.653 1.156 7.285 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.069 0.745 6.440 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.430 2.363 6.231 1.00 0.00 H new ATOM 0 HG SER A 35 6.554 2.376 7.196 1.00 0.00 H new ATOM 546 N MET A 36 3.220 -1.111 8.145 1.00 0.00 N ATOM 547 CA MET A 36 3.412 -2.431 8.748 1.00 0.00 C ATOM 548 C MET A 36 4.374 -3.254 7.888 1.00 0.00 C ATOM 549 O MET A 36 4.066 -3.587 6.745 1.00 0.00 O ATOM 550 CB MET A 36 2.044 -3.141 8.865 1.00 0.00 C ATOM 551 CG MET A 36 1.960 -3.940 10.171 1.00 0.00 C ATOM 552 SD MET A 36 3.278 -5.179 10.208 1.00 0.00 S ATOM 553 CE MET A 36 2.990 -5.769 11.895 1.00 0.00 C ATOM 0 H MET A 36 2.582 -1.101 7.349 1.00 0.00 H new ATOM 0 HA MET A 36 3.842 -2.325 9.744 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.242 -2.404 8.831 1.00 0.00 H new ATOM 0 HB3 MET A 36 1.900 -3.808 8.015 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.052 -3.270 11.026 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.988 -4.426 10.250 1.00 0.00 H new ATOM 0 HE1 MET A 36 3.707 -6.554 12.133 1.00 0.00 H new ATOM 0 HE2 MET A 36 3.111 -4.942 12.595 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.978 -6.166 11.974 1.00 0.00 H new ATOM 563 N ASN A 37 5.541 -3.568 8.440 1.00 0.00 N ATOM 564 CA ASN A 37 6.536 -4.337 7.700 1.00 0.00 C ATOM 565 C ASN A 37 6.021 -5.741 7.389 1.00 0.00 C ATOM 566 O ASN A 37 6.249 -6.679 8.153 1.00 0.00 O ATOM 567 CB ASN A 37 7.834 -4.432 8.507 1.00 0.00 C ATOM 568 CG ASN A 37 8.826 -5.359 7.806 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.567 -5.787 6.600 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 9.864 -5.700 8.373 1.00 0.00 N flip ATOM 0 H ASN A 37 5.820 -3.306 9.386 1.00 0.00 H new ATOM 0 HA ASN A 37 6.730 -3.822 6.759 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.272 -3.441 8.623 1.00 0.00 H new ATOM 0 HB3 ASN A 37 7.621 -4.806 9.509 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.064 -5.364 9.315 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.524 -6.318 7.901 1.00 0.00 H new ATOM 577 N MET A 38 5.341 -5.880 6.251 1.00 0.00 N ATOM 578 CA MET A 38 4.814 -7.178 5.826 1.00 0.00 C ATOM 579 C MET A 38 5.691 -7.742 4.697 1.00 0.00 C ATOM 580 O MET A 38 5.871 -7.077 3.677 1.00 0.00 O ATOM 581 CB MET A 38 3.377 -7.017 5.319 1.00 0.00 C ATOM 582 CG MET A 38 2.853 -8.376 4.866 1.00 0.00 C ATOM 583 SD MET A 38 1.076 -8.286 4.524 1.00 0.00 S ATOM 584 CE MET A 38 0.496 -8.770 6.169 1.00 0.00 C ATOM 0 H MET A 38 5.142 -5.113 5.608 1.00 0.00 H new ATOM 0 HA MET A 38 4.822 -7.862 6.675 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.743 -6.613 6.108 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.347 -6.308 4.492 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.386 -8.699 3.972 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.044 -9.122 5.637 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.592 -8.832 6.167 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.914 -9.742 6.431 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.816 -8.028 6.901 1.00 0.00 H new ATOM 594 N PRO A 39 6.247 -8.930 4.836 1.00 0.00 N ATOM 595 CA PRO A 39 7.118 -9.520 3.776 1.00 0.00 C ATOM 596 C PRO A 39 6.303 -10.053 2.599 1.00 0.00 C ATOM 597 O PRO A 39 5.094 -10.255 2.709 1.00 0.00 O ATOM 598 CB PRO A 39 7.853 -10.649 4.507 1.00 0.00 C ATOM 599 CG PRO A 39 6.900 -11.095 5.566 1.00 0.00 C ATOM 600 CD PRO A 39 6.117 -9.844 5.990 1.00 0.00 C ATOM 0 HA PRO A 39 7.794 -8.788 3.334 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.102 -11.465 3.828 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.790 -10.297 4.939 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.228 -11.865 5.186 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.433 -11.527 6.413 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.073 -10.078 6.197 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.531 -9.403 6.897 1.00 0.00 H new ATOM 608 N GLU A 40 6.975 -10.272 1.475 1.00 0.00 N ATOM 609 CA GLU A 40 6.303 -10.778 0.285 1.00 0.00 C ATOM 610 C GLU A 40 5.869 -12.225 0.485 1.00 0.00 C ATOM 611 O GLU A 40 6.671 -13.077 0.870 1.00 0.00 O ATOM 612 CB GLU A 40 7.238 -10.681 -0.924 1.00 0.00 C ATOM 613 CG GLU A 40 8.497 -11.513 -0.671 1.00 0.00 C ATOM 614 CD GLU A 40 9.584 -11.129 -1.669 1.00 0.00 C ATOM 615 OE1 GLU A 40 9.256 -10.940 -2.828 1.00 0.00 O ATOM 616 OE2 GLU A 40 10.729 -11.033 -1.258 1.00 0.00 O ATOM 0 H GLU A 40 7.976 -10.109 1.363 1.00 0.00 H new ATOM 0 HA GLU A 40 5.416 -10.170 0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.729 -11.038 -1.819 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.508 -9.641 -1.104 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.852 -11.350 0.347 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.266 -12.574 -0.762 1.00 0.00 H new ATOM 623 N GLY A 41 4.592 -12.496 0.219 1.00 0.00 N ATOM 624 CA GLY A 41 4.043 -13.845 0.366 1.00 0.00 C ATOM 625 C GLY A 41 2.896 -13.864 1.369 1.00 0.00 C ATOM 626 O GLY A 41 2.040 -14.747 1.326 1.00 0.00 O ATOM 0 H GLY A 41 3.918 -11.800 -0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.691 -14.205 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.828 -14.527 0.693 1.00 0.00 H new ATOM 630 N LYS A 42 2.878 -12.886 2.272 1.00 0.00 N ATOM 631 CA LYS A 42 1.819 -12.817 3.270 1.00 0.00 C ATOM 632 C LYS A 42 0.508 -12.416 2.601 1.00 0.00 C ATOM 633 O LYS A 42 0.284 -11.249 2.283 1.00 0.00 O ATOM 634 CB LYS A 42 2.197 -11.810 4.377 1.00 0.00 C ATOM 635 CG LYS A 42 2.944 -12.527 5.521 1.00 0.00 C ATOM 636 CD LYS A 42 1.935 -13.117 6.515 1.00 0.00 C ATOM 637 CE LYS A 42 2.624 -14.171 7.385 1.00 0.00 C ATOM 638 NZ LYS A 42 3.146 -15.267 6.519 1.00 0.00 N ATOM 0 H LYS A 42 3.574 -12.142 2.332 1.00 0.00 H new ATOM 0 HA LYS A 42 1.692 -13.797 3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.825 -11.021 3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.298 -11.331 4.765 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.574 -13.319 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.603 -11.826 6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.523 -12.326 7.142 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.100 -13.565 5.977 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.440 -13.717 7.947 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.920 -14.573 8.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.127 -16.164 7.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.552 -15.351 5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.124 -15.052 6.238 1.00 0.00 H new ATOM 652 N VAL A 43 -0.340 -13.410 2.386 1.00 0.00 N ATOM 653 CA VAL A 43 -1.628 -13.188 1.742 1.00 0.00 C ATOM 654 C VAL A 43 -2.547 -12.348 2.621 1.00 0.00 C ATOM 655 O VAL A 43 -2.818 -12.698 3.770 1.00 0.00 O ATOM 656 CB VAL A 43 -2.299 -14.533 1.451 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.470 -14.323 0.490 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.281 -15.483 0.816 1.00 0.00 C ATOM 0 H VAL A 43 -0.160 -14.379 2.648 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.451 -12.649 0.811 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.668 -14.964 2.382 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.947 -15.281 0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.195 -13.646 0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.103 -13.892 -0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.758 -16.441 0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.912 -15.052 -0.115 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.447 -15.634 1.502 1.00 0.00 H new ATOM 668 N MET A 44 -3.042 -11.247 2.060 1.00 0.00 N ATOM 669 CA MET A 44 -3.954 -10.359 2.773 1.00 0.00 C ATOM 670 C MET A 44 -5.364 -10.586 2.235 1.00 0.00 C ATOM 671 O MET A 44 -5.528 -11.008 1.090 1.00 0.00 O ATOM 672 CB MET A 44 -3.537 -8.894 2.570 1.00 0.00 C ATOM 673 CG MET A 44 -2.014 -8.736 2.701 1.00 0.00 C ATOM 674 SD MET A 44 -1.537 -7.058 2.192 1.00 0.00 S ATOM 675 CE MET A 44 -1.742 -7.246 0.402 1.00 0.00 C ATOM 0 H MET A 44 -2.825 -10.948 1.109 1.00 0.00 H new ATOM 0 HA MET A 44 -3.924 -10.574 3.841 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.859 -8.553 1.586 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.037 -8.264 3.306 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.705 -8.917 3.731 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.506 -9.475 2.081 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.767 -7.395 -0.062 1.00 0.00 H new ATOM 0 HE2 MET A 44 -2.377 -8.108 0.197 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.206 -6.349 -0.007 1.00 0.00 H new ATOM 685 N GLU A 45 -6.383 -10.336 3.058 1.00 0.00 N ATOM 686 CA GLU A 45 -7.772 -10.552 2.629 1.00 0.00 C ATOM 687 C GLU A 45 -8.663 -9.376 3.005 1.00 0.00 C ATOM 688 O GLU A 45 -8.765 -9.009 4.174 1.00 0.00 O ATOM 689 CB GLU A 45 -8.316 -11.824 3.282 1.00 0.00 C ATOM 690 CG GLU A 45 -9.684 -12.157 2.684 1.00 0.00 C ATOM 691 CD GLU A 45 -10.209 -13.460 3.280 1.00 0.00 C ATOM 692 OE1 GLU A 45 -9.539 -14.469 3.128 1.00 0.00 O ATOM 693 OE2 GLU A 45 -11.272 -13.430 3.877 1.00 0.00 O ATOM 0 H GLU A 45 -6.280 -9.989 4.012 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.777 -10.651 1.543 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.626 -12.652 3.122 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.402 -11.685 4.360 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.385 -11.347 2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.604 -12.249 1.601 1.00 0.00 H new ATOM 700 N THR A 46 -9.316 -8.794 2.001 1.00 0.00 N ATOM 701 CA THR A 46 -10.207 -7.665 2.241 1.00 0.00 C ATOM 702 C THR A 46 -11.408 -8.098 3.077 1.00 0.00 C ATOM 703 O THR A 46 -11.542 -9.270 3.429 1.00 0.00 O ATOM 704 CB THR A 46 -10.701 -7.085 0.914 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.161 -8.139 0.082 1.00 0.00 O ATOM 706 CG2 THR A 46 -9.561 -6.345 0.222 1.00 0.00 C ATOM 0 H THR A 46 -9.245 -9.082 1.025 1.00 0.00 H new ATOM 0 HA THR A 46 -9.647 -6.903 2.784 1.00 0.00 H new ATOM 0 HB THR A 46 -11.518 -6.388 1.103 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.357 -7.788 -0.812 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.915 -5.933 -0.723 1.00 0.00 H new ATOM 0 HG22 THR A 46 -9.211 -5.535 0.862 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.741 -7.037 0.031 1.00 0.00 H new ATOM 714 N ARG A 47 -12.282 -7.143 3.386 1.00 0.00 N ATOM 715 CA ARG A 47 -13.471 -7.436 4.176 1.00 0.00 C ATOM 716 C ARG A 47 -14.424 -8.331 3.391 1.00 0.00 C ATOM 717 O ARG A 47 -15.090 -9.195 3.958 1.00 0.00 O ATOM 718 CB ARG A 47 -14.182 -6.136 4.554 1.00 0.00 C ATOM 719 CG ARG A 47 -13.219 -5.235 5.330 1.00 0.00 C ATOM 720 CD ARG A 47 -13.969 -4.000 5.832 1.00 0.00 C ATOM 721 NE ARG A 47 -13.102 -3.195 6.687 1.00 0.00 N ATOM 722 CZ ARG A 47 -13.521 -2.041 7.195 1.00 0.00 C ATOM 723 NH1 ARG A 47 -14.723 -1.609 6.933 1.00 0.00 N ATOM 724 NH2 ARG A 47 -12.726 -1.339 7.957 1.00 0.00 N ATOM 0 H ARG A 47 -12.189 -6.167 3.103 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.164 -7.956 5.083 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.531 -5.626 3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.062 -6.353 5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -12.791 -5.781 6.171 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.389 -4.935 4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -14.311 -3.405 4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -14.856 -4.305 6.386 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.160 -3.524 6.898 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -15.343 -2.157 6.337 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -15.043 -0.723 7.324 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -11.785 -1.677 8.161 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.046 -0.453 8.348 1.00 0.00 H new ATOM 738 N ASP A 48 -14.482 -8.114 2.079 1.00 0.00 N ATOM 739 CA ASP A 48 -15.356 -8.908 1.223 1.00 0.00 C ATOM 740 C ASP A 48 -14.786 -10.311 1.036 1.00 0.00 C ATOM 741 O ASP A 48 -15.516 -11.301 1.092 1.00 0.00 O ATOM 742 CB ASP A 48 -15.509 -8.231 -0.140 1.00 0.00 C ATOM 743 CG ASP A 48 -14.143 -8.076 -0.800 1.00 0.00 C ATOM 744 OD1 ASP A 48 -13.651 -9.057 -1.334 1.00 0.00 O ATOM 745 OD2 ASP A 48 -13.611 -6.980 -0.763 1.00 0.00 O ATOM 0 H ASP A 48 -13.939 -7.402 1.590 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.333 -8.984 1.701 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -16.165 -8.823 -0.778 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -15.977 -7.254 -0.020 1.00 0.00 H new ATOM 750 N GLY A 49 -13.473 -10.388 0.815 1.00 0.00 N ATOM 751 CA GLY A 49 -12.799 -11.674 0.619 1.00 0.00 C ATOM 752 C GLY A 49 -11.937 -11.650 -0.639 1.00 0.00 C ATOM 753 O GLY A 49 -11.873 -12.636 -1.376 1.00 0.00 O ATOM 0 H GLY A 49 -12.856 -9.578 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.178 -11.900 1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.540 -12.470 0.542 1.00 0.00 H new ATOM 757 N THR A 50 -11.272 -10.523 -0.880 1.00 0.00 N ATOM 758 CA THR A 50 -10.413 -10.383 -2.053 1.00 0.00 C ATOM 759 C THR A 50 -9.008 -10.886 -1.742 1.00 0.00 C ATOM 760 O THR A 50 -8.455 -10.587 -0.686 1.00 0.00 O ATOM 761 CB THR A 50 -10.348 -8.915 -2.481 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.660 -8.370 -2.495 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.736 -8.816 -3.879 1.00 0.00 C ATOM 0 H THR A 50 -11.311 -9.697 -0.282 1.00 0.00 H new ATOM 0 HA THR A 50 -10.832 -10.978 -2.864 1.00 0.00 H new ATOM 0 HB THR A 50 -9.730 -8.357 -1.777 1.00 0.00 H new ATOM 0 HG1 THR A 50 -12.313 -9.084 -2.338 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.690 -7.770 -4.183 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.730 -9.235 -3.866 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.351 -9.373 -4.586 1.00 0.00 H new ATOM 771 N LYS A 51 -8.434 -11.653 -2.668 1.00 0.00 N ATOM 772 CA LYS A 51 -7.090 -12.194 -2.482 1.00 0.00 C ATOM 773 C LYS A 51 -6.045 -11.252 -3.069 1.00 0.00 C ATOM 774 O LYS A 51 -6.044 -10.979 -4.270 1.00 0.00 O ATOM 775 CB LYS A 51 -6.983 -13.562 -3.160 1.00 0.00 C ATOM 776 CG LYS A 51 -5.550 -14.085 -3.037 1.00 0.00 C ATOM 777 CD LYS A 51 -5.511 -15.563 -3.431 1.00 0.00 C ATOM 778 CE LYS A 51 -4.070 -16.073 -3.361 1.00 0.00 C ATOM 779 NZ LYS A 51 -4.058 -17.553 -3.535 1.00 0.00 N ATOM 0 H LYS A 51 -8.876 -11.912 -3.550 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.906 -12.300 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.678 -14.263 -2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.263 -13.481 -4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.885 -13.509 -3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.193 -13.961 -2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.147 -16.145 -2.764 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.905 -15.692 -4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.467 -15.600 -4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.624 -15.805 -2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.079 -17.900 -3.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.619 -17.996 -2.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.467 -17.797 -4.459 1.00 0.00 H new ATOM 793 N ILE A 52 -5.152 -10.763 -2.211 1.00 0.00 N ATOM 794 CA ILE A 52 -4.089 -9.852 -2.638 1.00 0.00 C ATOM 795 C ILE A 52 -2.773 -10.238 -1.967 1.00 0.00 C ATOM 796 O ILE A 52 -2.691 -10.328 -0.743 1.00 0.00 O ATOM 797 CB ILE A 52 -4.445 -8.403 -2.253 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.005 -8.365 -0.802 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.459 -7.834 -3.254 1.00 0.00 C ATOM 800 CD1 ILE A 52 -6.526 -8.211 -0.783 1.00 0.00 C ATOM 0 H ILE A 52 -5.142 -10.982 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.984 -9.924 -3.721 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.548 -7.784 -2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.726 -9.281 -0.281 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.549 -7.537 -0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.708 -6.809 -2.977 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.028 -7.845 -4.255 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.363 -8.443 -3.242 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.877 -8.189 0.249 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -6.804 -7.282 -1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.983 -9.052 -1.304 1.00 0.00 H new ATOM 812 N ILE A 53 -1.744 -10.451 -2.779 1.00 0.00 N ATOM 813 CA ILE A 53 -0.425 -10.811 -2.260 1.00 0.00 C ATOM 814 C ILE A 53 0.380 -9.551 -1.977 1.00 0.00 C ATOM 815 O ILE A 53 0.255 -8.553 -2.685 1.00 0.00 O ATOM 816 CB ILE A 53 0.324 -11.681 -3.273 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.631 -12.731 -3.847 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.504 -12.375 -2.589 1.00 0.00 C ATOM 819 CD1 ILE A 53 -1.319 -13.495 -2.711 1.00 0.00 C ATOM 0 H ILE A 53 -1.794 -10.382 -3.795 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.554 -11.374 -1.336 1.00 0.00 H new ATOM 0 HB ILE A 53 0.700 -11.053 -4.080 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -1.379 -12.248 -4.476 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.081 -13.426 -4.482 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.033 -12.993 -3.315 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.184 -11.624 -2.187 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.136 -13.003 -1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.996 -14.239 -3.131 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -0.567 -13.993 -2.099 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.885 -12.797 -2.094 1.00 0.00 H new ATOM 831 N MET A 54 1.202 -9.600 -0.940 1.00 0.00 N ATOM 832 CA MET A 54 2.016 -8.444 -0.582 1.00 0.00 C ATOM 833 C MET A 54 3.160 -8.275 -1.580 1.00 0.00 C ATOM 834 O MET A 54 4.253 -8.803 -1.383 1.00 0.00 O ATOM 835 CB MET A 54 2.571 -8.607 0.837 1.00 0.00 C ATOM 836 CG MET A 54 3.225 -7.296 1.284 1.00 0.00 C ATOM 837 SD MET A 54 1.964 -6.015 1.501 1.00 0.00 S ATOM 838 CE MET A 54 2.978 -4.601 1.003 1.00 0.00 C ATOM 0 H MET A 54 1.324 -10.414 -0.338 1.00 0.00 H new ATOM 0 HA MET A 54 1.390 -7.552 -0.613 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.769 -8.878 1.524 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.300 -9.417 0.863 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.764 -7.449 2.219 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.957 -6.975 0.543 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.526 -3.681 1.373 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.979 -4.706 1.421 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.041 -4.563 -0.085 1.00 0.00 H new ATOM 848 N LYS A 55 2.900 -7.532 -2.652 1.00 0.00 N ATOM 849 CA LYS A 55 3.916 -7.299 -3.675 1.00 0.00 C ATOM 850 C LYS A 55 4.883 -6.206 -3.241 1.00 0.00 C ATOM 851 O LYS A 55 6.098 -6.346 -3.375 1.00 0.00 O ATOM 852 CB LYS A 55 3.261 -6.869 -4.993 1.00 0.00 C ATOM 853 CG LYS A 55 2.147 -7.846 -5.371 1.00 0.00 C ATOM 854 CD LYS A 55 2.715 -9.268 -5.500 1.00 0.00 C ATOM 855 CE LYS A 55 1.783 -10.128 -6.362 1.00 0.00 C ATOM 856 NZ LYS A 55 2.061 -11.569 -6.105 1.00 0.00 N ATOM 0 H LYS A 55 2.002 -7.084 -2.835 1.00 0.00 H new ATOM 0 HA LYS A 55 4.459 -8.233 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.854 -5.863 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.009 -6.834 -5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.363 -7.826 -4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.689 -7.542 -6.312 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.708 -9.233 -5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.826 -9.715 -4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.742 -9.900 -6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.932 -9.900 -7.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.179 -12.114 -6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.754 -11.918 -6.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.444 -11.683 -5.145 1.00 0.00 H new ATOM 870 N GLY A 56 4.329 -5.104 -2.746 1.00 0.00 N ATOM 871 CA GLY A 56 5.137 -3.966 -2.323 1.00 0.00 C ATOM 872 C GLY A 56 5.588 -4.077 -0.870 1.00 0.00 C ATOM 873 O GLY A 56 5.116 -3.328 -0.013 1.00 0.00 O ATOM 0 H GLY A 56 3.324 -4.975 -2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.013 -3.887 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.563 -3.049 -2.453 1.00 0.00 H new ATOM 877 N ASN A 57 6.517 -4.984 -0.595 1.00 0.00 N ATOM 878 CA ASN A 57 7.026 -5.134 0.764 1.00 0.00 C ATOM 879 C ASN A 57 7.927 -3.953 1.102 1.00 0.00 C ATOM 880 O ASN A 57 8.250 -3.710 2.264 1.00 0.00 O ATOM 881 CB ASN A 57 7.813 -6.439 0.902 1.00 0.00 C ATOM 882 CG ASN A 57 8.451 -6.520 2.289 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.916 -5.861 3.283 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.459 -7.201 2.470 1.00 0.00 N flip ATOM 0 H ASN A 57 6.928 -5.617 -1.281 1.00 0.00 H new ATOM 0 HA ASN A 57 6.183 -5.162 1.454 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.151 -7.291 0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.585 -6.491 0.134 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.874 -7.714 1.692 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.880 -7.253 3.398 1.00 0.00 H new ATOM 891 N GLU A 58 8.322 -3.215 0.069 1.00 0.00 N ATOM 892 CA GLU A 58 9.182 -2.054 0.254 1.00 0.00 C ATOM 893 C GLU A 58 8.365 -0.867 0.754 1.00 0.00 C ATOM 894 O GLU A 58 8.386 0.210 0.160 1.00 0.00 O ATOM 895 CB GLU A 58 9.860 -1.688 -1.066 1.00 0.00 C ATOM 896 CG GLU A 58 10.676 -2.881 -1.569 1.00 0.00 C ATOM 897 CD GLU A 58 11.313 -2.549 -2.913 1.00 0.00 C ATOM 898 OE1 GLU A 58 11.531 -1.375 -3.169 1.00 0.00 O ATOM 899 OE2 GLU A 58 11.574 -3.472 -3.668 1.00 0.00 O ATOM 0 H GLU A 58 8.061 -3.400 -0.900 1.00 0.00 H new ATOM 0 HA GLU A 58 9.944 -2.300 0.994 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.111 -1.408 -1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.509 -0.823 -0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.449 -3.135 -0.844 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.033 -3.756 -1.668 1.00 0.00 H new ATOM 906 N ILE A 59 7.648 -1.076 1.852 1.00 0.00 N ATOM 907 CA ILE A 59 6.823 -0.022 2.430 1.00 0.00 C ATOM 908 C ILE A 59 7.603 1.288 2.497 1.00 0.00 C ATOM 909 O ILE A 59 7.018 2.366 2.600 1.00 0.00 O ATOM 910 CB ILE A 59 6.377 -0.430 3.835 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.575 -1.005 4.597 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.278 -1.491 3.736 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.213 -1.182 6.072 1.00 0.00 C ATOM 0 H ILE A 59 7.621 -1.961 2.358 1.00 0.00 H new ATOM 0 HA ILE A 59 5.947 0.124 1.798 1.00 0.00 H new ATOM 0 HB ILE A 59 5.990 0.442 4.363 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.866 -1.963 4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.433 -0.339 4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.961 -1.781 4.738 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.427 -1.084 3.190 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.662 -2.365 3.210 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.068 -1.591 6.610 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.944 -0.216 6.499 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.368 -1.865 6.160 1.00 0.00 H new ATOM 925 N PHE A 60 8.925 1.184 2.430 1.00 0.00 N ATOM 926 CA PHE A 60 9.779 2.364 2.477 1.00 0.00 C ATOM 927 C PHE A 60 9.287 3.418 1.490 1.00 0.00 C ATOM 928 O PHE A 60 9.491 4.615 1.691 1.00 0.00 O ATOM 929 CB PHE A 60 11.221 1.979 2.140 1.00 0.00 C ATOM 930 CG PHE A 60 12.116 3.184 2.309 1.00 0.00 C ATOM 931 CD1 PHE A 60 12.704 3.451 3.551 1.00 0.00 C ATOM 932 CD2 PHE A 60 12.359 4.033 1.223 1.00 0.00 C ATOM 933 CE1 PHE A 60 13.535 4.566 3.707 1.00 0.00 C ATOM 934 CE2 PHE A 60 13.189 5.149 1.380 1.00 0.00 C ATOM 935 CZ PHE A 60 13.777 5.417 2.621 1.00 0.00 C ATOM 0 H PHE A 60 9.426 0.300 2.343 1.00 0.00 H new ATOM 0 HA PHE A 60 9.741 2.779 3.484 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.555 1.171 2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.280 1.609 1.116 1.00 0.00 H new ATOM 0 HD1 PHE A 60 12.516 2.796 4.389 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.906 3.827 0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 60 13.990 4.770 4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 60 13.376 5.804 0.542 1.00 0.00 H new ATOM 0 HZ PHE A 60 14.417 6.279 2.741 1.00 0.00 H new ATOM 945 N ARG A 61 8.649 2.960 0.419 1.00 0.00 N ATOM 946 CA ARG A 61 8.140 3.868 -0.604 1.00 0.00 C ATOM 947 C ARG A 61 7.268 4.955 0.021 1.00 0.00 C ATOM 948 O ARG A 61 7.464 6.141 -0.241 1.00 0.00 O ATOM 949 CB ARG A 61 7.329 3.081 -1.639 1.00 0.00 C ATOM 950 CG ARG A 61 7.031 3.961 -2.869 1.00 0.00 C ATOM 951 CD ARG A 61 8.202 3.911 -3.860 1.00 0.00 C ATOM 952 NE ARG A 61 7.858 4.633 -5.080 1.00 0.00 N ATOM 953 CZ ARG A 61 7.085 4.082 -6.009 1.00 0.00 C ATOM 954 NH1 ARG A 61 6.620 2.875 -5.840 1.00 0.00 N ATOM 955 NH2 ARG A 61 6.792 4.749 -7.093 1.00 0.00 N ATOM 0 H ARG A 61 8.472 1.972 0.236 1.00 0.00 H new ATOM 0 HA ARG A 61 8.988 4.346 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.882 2.193 -1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.395 2.738 -1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 61 6.119 3.618 -3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.857 4.990 -2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 61 9.091 4.350 -3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.444 2.875 -4.097 1.00 0.00 H new ATOM 0 HE ARG A 61 8.217 5.577 -5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 61 6.850 2.354 -4.994 1.00 0.00 H new ATOM 0 HH12 ARG A 61 6.026 2.453 -6.554 1.00 0.00 H new ATOM 0 HH21 ARG A 61 7.157 5.692 -7.226 1.00 0.00 H new ATOM 0 HH22 ARG A 61 6.198 4.327 -7.807 1.00 0.00 H new ATOM 969 N LEU A 62 6.308 4.552 0.851 1.00 0.00 N ATOM 970 CA LEU A 62 5.430 5.520 1.499 1.00 0.00 C ATOM 971 C LEU A 62 6.258 6.620 2.159 1.00 0.00 C ATOM 972 O LEU A 62 6.016 7.808 1.944 1.00 0.00 O ATOM 973 CB LEU A 62 4.562 4.814 2.549 1.00 0.00 C ATOM 974 CG LEU A 62 3.771 5.840 3.376 1.00 0.00 C ATOM 975 CD1 LEU A 62 3.006 6.791 2.448 1.00 0.00 C ATOM 976 CD2 LEU A 62 2.780 5.096 4.273 1.00 0.00 C ATOM 0 H LEU A 62 6.121 3.578 1.087 1.00 0.00 H new ATOM 0 HA LEU A 62 4.783 5.971 0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.873 4.127 2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.192 4.216 3.208 1.00 0.00 H new ATOM 0 HG LEU A 62 4.462 6.423 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.450 7.513 3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.711 7.318 1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.312 6.219 1.832 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.213 5.815 4.864 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.095 4.515 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.324 4.427 4.940 1.00 0.00 H new