USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 474 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 61 GLN :FLIP amide:sc= -0.0693 F(o=-14,f=-11) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -11.1! C(o=-11!,f=-15!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.836 USER MOD Single : A 13 MET CE :methyl 170:sc= -4.77! (180deg=-5.63!) USER MOD Single : A 17 ASN : amide:sc= -0.0141 X(o=-0.014,f=-0.25) USER MOD Single : A 19 THR OG1 : rot 166:sc= 0.312 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -157:sc=-0.00889 (180deg=-0.445) USER MOD Single : A 27 ASN : amide:sc= -1.28! C(o=-1.3!,f=-1.9!) USER MOD Single : A 31 LYS NZ :NH3+ -150:sc= -0.961 (180deg=-2.58!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -143:sc= -0.416 (180deg=-0.64) USER MOD Single : A 42 MET CE :methyl -165:sc= -3.96! (180deg=-4.94!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 166:sc= -0.173 (180deg=-0.663) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 141:sc= -0.982 (180deg=-3.75!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.238 -5.970 15.362 1.00 0.00 N ATOM 108 CA ALA A 8 -5.138 -4.701 14.642 1.00 0.00 C ATOM 109 C ALA A 8 -3.856 -4.518 13.844 1.00 0.00 C ATOM 110 O ALA A 8 -2.979 -5.381 13.813 1.00 0.00 O ATOM 111 CB ALA A 8 -5.331 -3.545 15.598 1.00 0.00 C ATOM 0 HA ALA A 8 -5.937 -4.722 13.901 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.255 -2.605 15.052 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.315 -3.617 16.062 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.563 -3.579 16.370 1.00 0.00 H new ATOM 117 N THR A 9 -3.803 -3.370 13.169 1.00 0.00 N ATOM 118 CA THR A 9 -2.691 -2.997 12.310 1.00 0.00 C ATOM 119 C THR A 9 -2.204 -1.579 12.616 1.00 0.00 C ATOM 120 O THR A 9 -2.979 -0.730 13.053 1.00 0.00 O ATOM 121 CB THR A 9 -3.159 -3.068 10.860 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.168 -4.051 10.705 1.00 0.00 O ATOM 123 CG2 THR A 9 -2.055 -3.394 9.897 1.00 0.00 C ATOM 0 H THR A 9 -4.542 -2.668 13.207 1.00 0.00 H new ATOM 0 HA THR A 9 -1.862 -3.683 12.486 1.00 0.00 H new ATOM 0 HB THR A 9 -3.540 -2.073 10.630 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.456 -4.080 9.769 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.455 -3.429 8.884 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.283 -2.627 9.956 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.625 -4.363 10.151 1.00 0.00 H new ATOM 131 N THR A 10 -0.922 -1.326 12.367 1.00 0.00 N ATOM 132 CA THR A 10 -0.333 -0.016 12.595 1.00 0.00 C ATOM 133 C THR A 10 -0.789 0.935 11.519 1.00 0.00 C ATOM 134 O THR A 10 -1.153 0.509 10.422 1.00 0.00 O ATOM 135 CB THR A 10 1.196 -0.108 12.606 1.00 0.00 C ATOM 136 OG1 THR A 10 1.624 -1.423 12.297 1.00 0.00 O ATOM 137 CG2 THR A 10 1.809 0.270 13.936 1.00 0.00 C ATOM 0 H THR A 10 -0.269 -2.020 12.004 1.00 0.00 H new ATOM 0 HA THR A 10 -0.660 0.355 13.567 1.00 0.00 H new ATOM 0 HB THR A 10 1.531 0.604 11.852 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.603 -1.459 12.308 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.894 0.183 13.875 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.541 1.298 14.181 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.435 -0.398 14.712 1.00 0.00 H new ATOM 145 N ALA A 11 -0.758 2.225 11.818 1.00 0.00 N ATOM 146 CA ALA A 11 -1.155 3.217 10.852 1.00 0.00 C ATOM 147 C ALA A 11 -0.501 2.908 9.519 1.00 0.00 C ATOM 148 O ALA A 11 -1.114 3.018 8.458 1.00 0.00 O ATOM 149 CB ALA A 11 -0.747 4.591 11.341 1.00 0.00 C ATOM 0 H ALA A 11 -0.462 2.600 12.719 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.237 3.201 10.725 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.047 5.341 10.610 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.234 4.797 12.294 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.335 4.624 11.472 1.00 0.00 H new ATOM 155 N PHE A 12 0.769 2.539 9.603 1.00 0.00 N ATOM 156 CA PHE A 12 1.584 2.229 8.434 1.00 0.00 C ATOM 157 C PHE A 12 1.259 0.878 7.812 1.00 0.00 C ATOM 158 O PHE A 12 1.353 0.703 6.600 1.00 0.00 O ATOM 159 CB PHE A 12 3.048 2.219 8.864 1.00 0.00 C ATOM 160 CG PHE A 12 4.019 2.184 7.721 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.789 2.925 6.574 1.00 0.00 C ATOM 162 CD2 PHE A 12 5.165 1.407 7.796 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.683 2.890 5.523 1.00 0.00 C ATOM 164 CE2 PHE A 12 6.062 1.369 6.746 1.00 0.00 C ATOM 165 CZ PHE A 12 5.820 2.112 5.608 1.00 0.00 C ATOM 0 H PHE A 12 1.267 2.445 10.488 1.00 0.00 H new ATOM 0 HA PHE A 12 1.375 2.989 7.681 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.245 3.105 9.468 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.223 1.353 9.502 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.902 3.536 6.501 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.358 0.825 8.685 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.493 3.472 4.633 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.951 0.759 6.815 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.519 2.085 4.785 1.00 0.00 H new ATOM 175 N MET A 13 0.936 -0.089 8.648 1.00 0.00 N ATOM 176 CA MET A 13 0.664 -1.434 8.173 1.00 0.00 C ATOM 177 C MET A 13 -0.792 -1.632 7.788 1.00 0.00 C ATOM 178 O MET A 13 -1.139 -2.656 7.202 1.00 0.00 O ATOM 179 CB MET A 13 1.066 -2.458 9.233 1.00 0.00 C ATOM 180 CG MET A 13 2.441 -3.065 8.999 1.00 0.00 C ATOM 181 SD MET A 13 2.367 -4.646 8.131 1.00 0.00 S ATOM 182 CE MET A 13 0.898 -4.422 7.130 1.00 0.00 C ATOM 0 H MET A 13 0.855 0.030 9.658 1.00 0.00 H new ATOM 0 HA MET A 13 1.260 -1.581 7.272 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.050 -1.980 10.213 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.324 -3.256 9.256 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.048 -2.367 8.423 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.940 -3.205 9.958 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.820 -5.237 6.410 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.017 -4.420 7.772 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.962 -3.473 6.598 1.00 0.00 H new ATOM 192 N LEU A 14 -1.643 -0.645 8.045 1.00 0.00 N ATOM 193 CA LEU A 14 -3.030 -0.748 7.635 1.00 0.00 C ATOM 194 C LEU A 14 -3.218 -0.016 6.319 1.00 0.00 C ATOM 195 O LEU A 14 -4.045 -0.394 5.490 1.00 0.00 O ATOM 196 CB LEU A 14 -3.974 -0.273 8.763 1.00 0.00 C ATOM 197 CG LEU A 14 -4.695 1.097 8.668 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.413 1.901 9.907 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.322 1.943 7.473 1.00 0.00 C ATOM 0 H LEU A 14 -1.399 0.220 8.527 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.299 -1.790 7.459 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.746 -1.034 8.877 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.394 -0.267 9.686 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.751 0.849 8.557 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.920 2.864 9.839 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.775 1.361 10.782 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.339 2.062 9.999 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.881 2.878 7.501 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.254 2.158 7.498 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.562 1.404 6.556 1.00 0.00 H new ATOM 211 N TRP A 15 -2.426 1.047 6.142 1.00 0.00 N ATOM 212 CA TRP A 15 -2.482 1.855 4.940 1.00 0.00 C ATOM 213 C TRP A 15 -1.727 1.143 3.858 1.00 0.00 C ATOM 214 O TRP A 15 -2.174 1.068 2.720 1.00 0.00 O ATOM 215 CB TRP A 15 -1.880 3.248 5.177 1.00 0.00 C ATOM 216 CG TRP A 15 -1.090 3.774 4.007 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.507 4.675 3.067 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.253 3.421 3.652 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.503 4.901 2.150 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.587 4.143 2.489 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.211 2.566 4.204 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.840 4.020 1.882 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.436 2.463 3.583 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.721 3.181 2.453 1.00 0.00 C ATOM 0 H TRP A 15 -1.738 1.361 6.826 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.523 1.995 4.648 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.684 3.948 5.405 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.233 3.210 6.053 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.481 5.142 3.046 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.562 5.530 1.349 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.995 1.999 5.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.090 4.576 0.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.185 1.804 3.995 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.695 3.068 2.001 1.00 0.00 H new ATOM 235 N LEU A 16 -0.589 0.582 4.235 1.00 0.00 N ATOM 236 CA LEU A 16 0.200 -0.160 3.288 1.00 0.00 C ATOM 237 C LEU A 16 -0.618 -1.311 2.780 1.00 0.00 C ATOM 238 O LEU A 16 -0.351 -1.843 1.733 1.00 0.00 O ATOM 239 CB LEU A 16 1.485 -0.709 3.884 1.00 0.00 C ATOM 240 CG LEU A 16 2.279 -1.557 2.894 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.807 -0.679 1.786 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.420 -2.285 3.584 1.00 0.00 C ATOM 0 H LEU A 16 -0.202 0.629 5.178 1.00 0.00 H new ATOM 0 HA LEU A 16 0.478 0.527 2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.105 0.120 4.225 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.246 -1.310 4.761 1.00 0.00 H new ATOM 0 HG LEU A 16 1.614 -2.311 2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.374 -1.286 1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.973 -0.204 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.456 0.088 2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.967 -2.880 2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.094 -1.558 4.037 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.019 -2.939 4.358 1.00 0.00 H new ATOM 254 N ASN A 17 -1.618 -1.688 3.536 1.00 0.00 N ATOM 255 CA ASN A 17 -2.488 -2.773 3.173 1.00 0.00 C ATOM 256 C ASN A 17 -3.391 -2.360 2.011 1.00 0.00 C ATOM 257 O ASN A 17 -3.435 -2.990 0.924 1.00 0.00 O ATOM 258 CB ASN A 17 -3.346 -3.092 4.413 1.00 0.00 C ATOM 259 CG ASN A 17 -3.245 -4.536 4.854 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.180 -5.451 4.031 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.232 -4.742 6.165 1.00 0.00 N ATOM 0 H ASN A 17 -1.851 -1.247 4.426 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.912 -3.643 2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.039 -2.446 5.235 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.388 -2.858 4.196 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.166 -5.692 6.531 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.288 -3.951 6.806 1.00 0.00 H new ATOM 268 N ASP A 18 -4.020 -1.219 2.231 1.00 0.00 N ATOM 269 CA ASP A 18 -4.899 -0.623 1.257 1.00 0.00 C ATOM 270 C ASP A 18 -4.115 0.044 0.156 1.00 0.00 C ATOM 271 O ASP A 18 -4.615 0.222 -0.955 1.00 0.00 O ATOM 272 CB ASP A 18 -5.831 0.389 1.926 1.00 0.00 C ATOM 273 CG ASP A 18 -7.204 0.422 1.285 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.983 -0.530 1.500 1.00 0.00 O ATOM 275 OD2 ASP A 18 -7.501 1.400 0.566 1.00 0.00 O ATOM 0 H ASP A 18 -3.931 -0.683 3.094 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.499 -1.419 0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.932 0.142 2.983 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.384 1.382 1.872 1.00 0.00 H new ATOM 280 N THR A 19 -2.886 0.419 0.459 1.00 0.00 N ATOM 281 CA THR A 19 -2.034 1.066 -0.500 1.00 0.00 C ATOM 282 C THR A 19 -1.008 0.097 -1.047 1.00 0.00 C ATOM 283 O THR A 19 -0.521 0.293 -2.143 1.00 0.00 O ATOM 284 CB THR A 19 -1.358 2.248 0.169 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.939 3.470 -0.247 1.00 0.00 O ATOM 286 CG2 THR A 19 0.130 2.339 -0.069 1.00 0.00 C ATOM 0 H THR A 19 -2.459 0.281 1.375 1.00 0.00 H new ATOM 0 HA THR A 19 -2.631 1.417 -1.341 1.00 0.00 H new ATOM 0 HB THR A 19 -1.513 2.076 1.234 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.646 4.191 0.349 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.528 3.213 0.446 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.615 1.441 0.313 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.323 2.429 -1.138 1.00 0.00 H new ATOM 294 N ARG A 20 -0.696 -0.965 -0.295 1.00 0.00 N ATOM 295 CA ARG A 20 0.267 -1.956 -0.773 1.00 0.00 C ATOM 296 C ARG A 20 -0.224 -2.431 -2.093 1.00 0.00 C ATOM 297 O ARG A 20 0.536 -2.615 -3.044 1.00 0.00 O ATOM 298 CB ARG A 20 0.407 -3.149 0.192 1.00 0.00 C ATOM 299 CG ARG A 20 0.511 -4.503 -0.490 1.00 0.00 C ATOM 300 CD ARG A 20 1.303 -5.493 0.350 1.00 0.00 C ATOM 301 NE ARG A 20 0.486 -6.098 1.399 1.00 0.00 N ATOM 302 CZ ARG A 20 0.984 -6.808 2.408 1.00 0.00 C ATOM 303 NH1 ARG A 20 2.292 -7.006 2.509 1.00 0.00 N ATOM 304 NH2 ARG A 20 0.171 -7.323 3.320 1.00 0.00 N ATOM 0 H ARG A 20 -1.088 -1.156 0.627 1.00 0.00 H new ATOM 0 HA ARG A 20 1.254 -1.499 -0.845 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.293 -2.998 0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.452 -3.160 0.863 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.489 -4.897 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.989 -4.386 -1.462 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.704 -6.276 -0.294 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.155 -4.985 0.802 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.525 -5.969 1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.923 -6.613 1.810 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.667 -7.551 3.285 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.836 -7.175 3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.552 -7.867 4.094 1.00 0.00 H new ATOM 318 N GLU A 21 -1.527 -2.570 -2.150 1.00 0.00 N ATOM 319 CA GLU A 21 -2.144 -2.970 -3.406 1.00 0.00 C ATOM 320 C GLU A 21 -1.886 -1.864 -4.435 1.00 0.00 C ATOM 321 O GLU A 21 -1.641 -2.115 -5.618 1.00 0.00 O ATOM 322 CB GLU A 21 -3.649 -3.211 -3.229 1.00 0.00 C ATOM 323 CG GLU A 21 -4.469 -1.939 -3.095 1.00 0.00 C ATOM 324 CD GLU A 21 -5.849 -2.192 -2.520 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.697 -2.760 -3.240 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.082 -1.821 -1.350 1.00 0.00 O ATOM 0 H GLU A 21 -2.169 -2.419 -1.372 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.709 -3.909 -3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.018 -3.780 -4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.806 -3.827 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.937 -1.234 -2.456 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.568 -1.470 -4.074 1.00 0.00 H new ATOM 333 N SER A 22 -1.980 -0.631 -3.944 1.00 0.00 N ATOM 334 CA SER A 22 -1.805 0.559 -4.772 1.00 0.00 C ATOM 335 C SER A 22 -0.356 0.743 -5.220 1.00 0.00 C ATOM 336 O SER A 22 -0.068 1.497 -6.148 1.00 0.00 O ATOM 337 CB SER A 22 -2.275 1.802 -4.016 1.00 0.00 C ATOM 338 OG SER A 22 -2.774 2.783 -4.908 1.00 0.00 O ATOM 0 H SER A 22 -2.179 -0.429 -2.964 1.00 0.00 H new ATOM 0 HA SER A 22 -2.412 0.421 -5.667 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.052 1.526 -3.303 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.447 2.216 -3.441 1.00 0.00 H new ATOM 0 HG SER A 22 -3.070 3.567 -4.400 1.00 0.00 H new ATOM 344 N ILE A 23 0.545 0.066 -4.533 1.00 0.00 N ATOM 345 CA ILE A 23 1.963 0.159 -4.822 1.00 0.00 C ATOM 346 C ILE A 23 2.362 -0.779 -5.933 1.00 0.00 C ATOM 347 O ILE A 23 3.135 -0.408 -6.818 1.00 0.00 O ATOM 348 CB ILE A 23 2.804 -0.153 -3.583 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.174 0.510 -2.368 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.236 0.314 -3.791 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.117 0.717 -1.207 1.00 0.00 C ATOM 0 H ILE A 23 0.316 -0.561 -3.762 1.00 0.00 H new ATOM 0 HA ILE A 23 2.151 1.186 -5.136 1.00 0.00 H new ATOM 0 HB ILE A 23 2.829 -1.230 -3.415 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.769 1.477 -2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.334 -0.098 -2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.825 0.087 -2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.665 -0.199 -4.652 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.246 1.390 -3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.583 1.195 -0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.504 -0.247 -0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.945 1.352 -1.520 1.00 0.00 H new ATOM 363 N LYS A 24 1.841 -1.995 -5.900 1.00 0.00 N ATOM 364 CA LYS A 24 2.177 -2.946 -6.935 1.00 0.00 C ATOM 365 C LYS A 24 1.586 -2.494 -8.263 1.00 0.00 C ATOM 366 O LYS A 24 2.150 -2.750 -9.322 1.00 0.00 O ATOM 367 CB LYS A 24 1.723 -4.357 -6.582 1.00 0.00 C ATOM 368 CG LYS A 24 2.785 -5.410 -6.856 1.00 0.00 C ATOM 369 CD LYS A 24 3.568 -5.749 -5.600 1.00 0.00 C ATOM 370 CE LYS A 24 3.290 -7.172 -5.139 1.00 0.00 C ATOM 371 NZ LYS A 24 2.000 -7.278 -4.399 1.00 0.00 N ATOM 0 H LYS A 24 1.200 -2.337 -5.184 1.00 0.00 H new ATOM 0 HA LYS A 24 3.263 -2.980 -7.024 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.449 -4.391 -5.528 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.826 -4.597 -7.152 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.313 -6.312 -7.246 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.467 -5.049 -7.625 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.634 -5.629 -5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.305 -5.050 -4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.267 -7.835 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.104 -7.511 -4.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.021 -8.116 -3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.862 -6.426 -3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.217 -7.366 -5.078 1.00 0.00 H new ATOM 385 N ARG A 25 0.461 -1.785 -8.201 1.00 0.00 N ATOM 386 CA ARG A 25 -0.160 -1.264 -9.414 1.00 0.00 C ATOM 387 C ARG A 25 0.726 -0.141 -9.950 1.00 0.00 C ATOM 388 O ARG A 25 1.013 -0.056 -11.143 1.00 0.00 O ATOM 389 CB ARG A 25 -1.590 -0.771 -9.123 1.00 0.00 C ATOM 390 CG ARG A 25 -1.748 0.746 -9.077 1.00 0.00 C ATOM 391 CD ARG A 25 -3.074 1.163 -8.453 1.00 0.00 C ATOM 392 NE ARG A 25 -4.190 0.328 -8.899 1.00 0.00 N ATOM 393 CZ ARG A 25 -5.460 0.728 -8.904 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.785 1.945 -8.482 1.00 0.00 N ATOM 395 NH2 ARG A 25 -6.410 -0.094 -9.329 1.00 0.00 N ATOM 0 H ARG A 25 -0.032 -1.561 -7.337 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.247 -2.048 -10.166 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.259 -1.169 -9.887 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.915 -1.185 -8.168 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.927 1.179 -8.506 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.680 1.148 -10.088 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.994 1.108 -7.367 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.279 2.203 -8.705 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.983 -0.616 -9.225 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.059 2.581 -8.151 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.760 2.244 -8.489 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.167 -1.031 -9.651 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.383 0.211 -9.334 1.00 0.00 H new ATOM 409 N GLU A 26 1.171 0.696 -9.020 1.00 0.00 N ATOM 410 CA GLU A 26 2.053 1.808 -9.329 1.00 0.00 C ATOM 411 C GLU A 26 3.432 1.272 -9.698 1.00 0.00 C ATOM 412 O GLU A 26 4.261 1.982 -10.267 1.00 0.00 O ATOM 413 CB GLU A 26 2.153 2.762 -8.138 1.00 0.00 C ATOM 414 CG GLU A 26 0.847 3.473 -7.821 1.00 0.00 C ATOM 415 CD GLU A 26 0.818 4.898 -8.339 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.473 5.766 -7.724 1.00 0.00 O ATOM 417 OE2 GLU A 26 0.140 5.146 -9.358 1.00 0.00 O ATOM 0 H GLU A 26 0.929 0.620 -8.032 1.00 0.00 H new ATOM 0 HA GLU A 26 1.645 2.364 -10.173 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.475 2.202 -7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.923 3.506 -8.342 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.019 2.915 -8.257 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.694 3.479 -6.742 1.00 0.00 H new ATOM 424 N ASN A 27 3.654 -0.003 -9.380 1.00 0.00 N ATOM 425 CA ASN A 27 4.904 -0.672 -9.683 1.00 0.00 C ATOM 426 C ASN A 27 4.669 -2.176 -9.786 1.00 0.00 C ATOM 427 O ASN A 27 4.963 -2.925 -8.856 1.00 0.00 O ATOM 428 CB ASN A 27 5.955 -0.370 -8.612 1.00 0.00 C ATOM 429 CG ASN A 27 6.002 1.100 -8.238 1.00 0.00 C ATOM 430 OD1 ASN A 27 6.665 1.899 -8.899 1.00 0.00 O ATOM 431 ND2 ASN A 27 5.295 1.461 -7.174 1.00 0.00 N ATOM 0 H ASN A 27 2.970 -0.594 -8.907 1.00 0.00 H new ATOM 0 HA ASN A 27 5.278 -0.301 -10.637 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.741 -0.961 -7.721 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.936 -0.681 -8.973 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.287 2.436 -6.874 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.760 0.764 -6.656 1.00 0.00 H new ATOM 438 N PRO A 28 4.103 -2.636 -10.920 1.00 0.00 N ATOM 439 CA PRO A 28 3.794 -4.054 -11.140 1.00 0.00 C ATOM 440 C PRO A 28 5.025 -4.906 -11.411 1.00 0.00 C ATOM 441 O PRO A 28 4.918 -6.054 -11.843 1.00 0.00 O ATOM 442 CB PRO A 28 2.863 -4.049 -12.363 1.00 0.00 C ATOM 443 CG PRO A 28 2.550 -2.610 -12.634 1.00 0.00 C ATOM 444 CD PRO A 28 3.689 -1.817 -12.063 1.00 0.00 C ATOM 0 HA PRO A 28 3.347 -4.496 -10.250 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.346 -4.513 -13.223 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.954 -4.616 -12.164 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.448 -2.429 -13.704 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.606 -2.323 -12.171 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.496 -1.689 -12.784 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.375 -0.820 -11.755 1.00 0.00 H new ATOM 452 N GLY A 29 6.186 -4.340 -11.149 1.00 0.00 N ATOM 453 CA GLY A 29 7.427 -5.054 -11.358 1.00 0.00 C ATOM 454 C GLY A 29 8.292 -5.064 -10.118 1.00 0.00 C ATOM 455 O GLY A 29 9.514 -5.192 -10.208 1.00 0.00 O ATOM 0 H GLY A 29 6.295 -3.391 -10.792 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.209 -6.080 -11.656 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.976 -4.593 -12.179 1.00 0.00 H new ATOM 459 N ILE A 30 7.663 -4.928 -8.952 1.00 0.00 N ATOM 460 CA ILE A 30 8.385 -4.919 -7.700 1.00 0.00 C ATOM 461 C ILE A 30 8.264 -6.267 -6.992 1.00 0.00 C ATOM 462 O ILE A 30 8.082 -7.305 -7.628 1.00 0.00 O ATOM 463 CB ILE A 30 7.886 -3.779 -6.775 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.547 -4.131 -6.101 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.748 -2.489 -7.565 1.00 0.00 C ATOM 466 CD1 ILE A 30 5.923 -2.974 -5.343 1.00 0.00 C ATOM 0 H ILE A 30 6.653 -4.823 -8.858 1.00 0.00 H new ATOM 0 HA ILE A 30 9.436 -4.740 -7.926 1.00 0.00 H new ATOM 0 HB ILE A 30 8.627 -3.646 -5.987 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.847 -4.475 -6.862 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.704 -4.962 -5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.397 -1.695 -6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.716 -2.213 -7.983 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.032 -2.633 -8.374 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.983 -3.297 -4.895 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.604 -2.644 -4.559 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.733 -2.149 -6.030 1.00 0.00 H new ATOM 478 N LYS A 31 8.370 -6.232 -5.678 1.00 0.00 N ATOM 479 CA LYS A 31 8.281 -7.406 -4.851 1.00 0.00 C ATOM 480 C LYS A 31 7.694 -7.037 -3.508 1.00 0.00 C ATOM 481 O LYS A 31 7.841 -5.919 -3.028 1.00 0.00 O ATOM 482 CB LYS A 31 9.665 -8.033 -4.673 1.00 0.00 C ATOM 483 CG LYS A 31 9.888 -9.269 -5.528 1.00 0.00 C ATOM 484 CD LYS A 31 9.069 -10.449 -5.030 1.00 0.00 C ATOM 485 CE LYS A 31 7.857 -10.701 -5.913 1.00 0.00 C ATOM 486 NZ LYS A 31 6.678 -11.151 -5.123 1.00 0.00 N ATOM 0 H LYS A 31 8.523 -5.371 -5.153 1.00 0.00 H new ATOM 0 HA LYS A 31 7.632 -8.136 -5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.425 -7.291 -4.917 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.803 -8.297 -3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.621 -9.050 -6.562 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.946 -9.531 -5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.694 -11.342 -5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.742 -10.260 -4.007 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.605 -9.788 -6.453 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.103 -11.456 -6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.083 -11.771 -5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.001 -11.674 -4.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.125 -10.323 -4.823 1.00 0.00 H new ATOM 500 N VAL A 32 7.037 -8.005 -2.927 1.00 0.00 N ATOM 501 CA VAL A 32 6.402 -7.891 -1.627 1.00 0.00 C ATOM 502 C VAL A 32 7.134 -6.936 -0.675 1.00 0.00 C ATOM 503 O VAL A 32 6.512 -6.254 0.139 1.00 0.00 O ATOM 504 CB VAL A 32 6.350 -9.294 -0.989 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.063 -10.312 -1.871 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.961 -9.298 0.397 1.00 0.00 C ATOM 0 H VAL A 32 6.921 -8.925 -3.352 1.00 0.00 H new ATOM 0 HA VAL A 32 5.406 -7.477 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 32 5.300 -9.572 -0.899 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.015 -11.295 -1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.579 -10.350 -2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.106 -10.019 -1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.907 -10.303 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.004 -8.986 0.336 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.413 -8.608 1.038 1.00 0.00 H new ATOM 516 N THR A 33 8.455 -6.938 -0.758 1.00 0.00 N ATOM 517 CA THR A 33 9.285 -6.114 0.128 1.00 0.00 C ATOM 518 C THR A 33 9.471 -4.681 -0.381 1.00 0.00 C ATOM 519 O THR A 33 9.805 -3.779 0.394 1.00 0.00 O ATOM 520 CB THR A 33 10.651 -6.776 0.334 1.00 0.00 C ATOM 521 OG1 THR A 33 11.252 -6.322 1.533 1.00 0.00 O ATOM 522 CG2 THR A 33 11.626 -6.515 -0.794 1.00 0.00 C ATOM 0 H THR A 33 8.982 -7.499 -1.427 1.00 0.00 H new ATOM 0 HA THR A 33 8.755 -6.045 1.078 1.00 0.00 H new ATOM 0 HB THR A 33 10.446 -7.846 0.372 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.123 -6.757 1.648 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.571 -7.014 -0.581 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.215 -6.901 -1.727 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.795 -5.442 -0.888 1.00 0.00 H new ATOM 530 N GLU A 34 9.216 -4.453 -1.659 1.00 0.00 N ATOM 531 CA GLU A 34 9.332 -3.115 -2.217 1.00 0.00 C ATOM 532 C GLU A 34 8.090 -2.323 -1.851 1.00 0.00 C ATOM 533 O GLU A 34 8.150 -1.126 -1.602 1.00 0.00 O ATOM 534 CB GLU A 34 9.500 -3.179 -3.738 1.00 0.00 C ATOM 535 CG GLU A 34 9.134 -1.889 -4.461 1.00 0.00 C ATOM 536 CD GLU A 34 10.206 -1.441 -5.436 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.402 -2.130 -6.459 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.850 -0.404 -5.175 1.00 0.00 O ATOM 0 H GLU A 34 8.930 -5.170 -2.325 1.00 0.00 H new ATOM 0 HA GLU A 34 10.213 -2.623 -1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.536 -3.430 -3.968 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.882 -3.988 -4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.196 -2.032 -4.998 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.964 -1.101 -3.727 1.00 0.00 H new ATOM 545 N ILE A 35 6.963 -3.018 -1.818 1.00 0.00 N ATOM 546 CA ILE A 35 5.701 -2.407 -1.477 1.00 0.00 C ATOM 547 C ILE A 35 5.776 -1.830 -0.084 1.00 0.00 C ATOM 548 O ILE A 35 5.162 -0.809 0.224 1.00 0.00 O ATOM 549 CB ILE A 35 4.559 -3.433 -1.505 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.548 -4.202 -2.824 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.233 -2.742 -1.276 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.167 -5.655 -2.655 1.00 0.00 C ATOM 0 H ILE A 35 6.904 -4.015 -2.026 1.00 0.00 H new ATOM 0 HA ILE A 35 5.502 -1.627 -2.212 1.00 0.00 H new ATOM 0 HB ILE A 35 4.721 -4.152 -0.702 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.848 -3.726 -3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.535 -4.141 -3.282 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.430 -3.479 -1.298 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.244 -2.246 -0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.068 -2.002 -2.059 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.177 -6.149 -3.627 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.881 -6.144 -1.992 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.168 -5.721 -2.224 1.00 0.00 H new ATOM 564 N ALA A 36 6.522 -2.514 0.765 1.00 0.00 N ATOM 565 CA ALA A 36 6.662 -2.093 2.136 1.00 0.00 C ATOM 566 C ALA A 36 7.708 -1.000 2.294 1.00 0.00 C ATOM 567 O ALA A 36 7.661 -0.225 3.250 1.00 0.00 O ATOM 568 CB ALA A 36 6.994 -3.284 3.022 1.00 0.00 C ATOM 0 H ALA A 36 7.037 -3.361 0.524 1.00 0.00 H new ATOM 0 HA ALA A 36 5.707 -1.672 2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.097 -2.952 4.055 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.194 -4.021 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.930 -3.734 2.691 1.00 0.00 H new ATOM 574 N LYS A 37 8.652 -0.934 1.366 1.00 0.00 N ATOM 575 CA LYS A 37 9.699 0.078 1.436 1.00 0.00 C ATOM 576 C LYS A 37 9.226 1.382 0.806 1.00 0.00 C ATOM 577 O LYS A 37 9.338 2.465 1.400 1.00 0.00 O ATOM 578 CB LYS A 37 10.964 -0.415 0.732 1.00 0.00 C ATOM 579 CG LYS A 37 12.237 0.240 1.239 1.00 0.00 C ATOM 580 CD LYS A 37 13.387 0.054 0.262 1.00 0.00 C ATOM 581 CE LYS A 37 14.311 1.260 0.254 1.00 0.00 C ATOM 582 NZ LYS A 37 14.872 1.522 -1.101 1.00 0.00 N ATOM 0 H LYS A 37 8.716 -1.561 0.564 1.00 0.00 H new ATOM 0 HA LYS A 37 9.928 0.261 2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.044 -1.494 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.871 -0.228 -0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.062 1.304 1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.507 -0.186 2.205 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.953 -0.838 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.991 -0.109 -0.740 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.764 2.138 0.596 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.126 1.097 0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.497 2.353 -1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.416 0.694 -1.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.096 1.703 -1.769 1.00 0.00 H new ATOM 596 N LYS A 38 8.682 1.280 -0.396 1.00 0.00 N ATOM 597 CA LYS A 38 8.190 2.443 -1.091 1.00 0.00 C ATOM 598 C LYS A 38 7.037 3.053 -0.344 1.00 0.00 C ATOM 599 O LYS A 38 7.064 4.235 -0.019 1.00 0.00 O ATOM 600 CB LYS A 38 7.759 2.078 -2.501 1.00 0.00 C ATOM 601 CG LYS A 38 8.930 1.786 -3.405 1.00 0.00 C ATOM 602 CD LYS A 38 9.101 2.864 -4.463 1.00 0.00 C ATOM 603 CE LYS A 38 9.784 2.323 -5.708 1.00 0.00 C ATOM 604 NZ LYS A 38 8.916 1.363 -6.445 1.00 0.00 N ATOM 0 H LYS A 38 8.573 0.402 -0.904 1.00 0.00 H new ATOM 0 HA LYS A 38 8.997 3.173 -1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.106 1.206 -2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.174 2.896 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.840 1.711 -2.810 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.785 0.820 -3.889 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.125 3.270 -4.730 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.688 3.686 -4.054 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.049 3.151 -6.365 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.714 1.829 -5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.500 0.597 -6.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.210 0.963 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.431 1.858 -7.220 1.00 0.00 H new ATOM 618 N GLY A 39 6.010 2.254 -0.069 1.00 0.00 N ATOM 619 CA GLY A 39 4.885 2.778 0.635 1.00 0.00 C ATOM 620 C GLY A 39 5.332 3.725 1.726 1.00 0.00 C ATOM 621 O GLY A 39 4.760 4.797 1.923 1.00 0.00 O ATOM 0 H GLY A 39 5.949 1.268 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.226 3.300 -0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.308 1.961 1.069 1.00 0.00 H new ATOM 625 N GLY A 40 6.383 3.325 2.406 1.00 0.00 N ATOM 626 CA GLY A 40 6.942 4.140 3.468 1.00 0.00 C ATOM 627 C GLY A 40 7.301 5.522 2.984 1.00 0.00 C ATOM 628 O GLY A 40 6.965 6.518 3.621 1.00 0.00 O ATOM 0 H GLY A 40 6.869 2.443 2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.224 4.216 4.284 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.831 3.653 3.870 1.00 0.00 H new ATOM 632 N GLU A 41 7.985 5.583 1.851 1.00 0.00 N ATOM 633 CA GLU A 41 8.383 6.865 1.281 1.00 0.00 C ATOM 634 C GLU A 41 7.179 7.791 1.084 1.00 0.00 C ATOM 635 O GLU A 41 7.212 8.956 1.477 1.00 0.00 O ATOM 636 CB GLU A 41 9.114 6.656 -0.055 1.00 0.00 C ATOM 637 CG GLU A 41 8.193 6.408 -1.247 1.00 0.00 C ATOM 638 CD GLU A 41 8.938 6.405 -2.568 1.00 0.00 C ATOM 639 OE1 GLU A 41 9.847 5.564 -2.734 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.614 7.243 -3.434 1.00 0.00 O ATOM 0 H GLU A 41 8.275 4.768 1.311 1.00 0.00 H new ATOM 0 HA GLU A 41 9.062 7.343 1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.726 7.534 -0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.794 5.810 0.045 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.686 5.452 -1.117 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.421 7.177 -1.271 1.00 0.00 H new ATOM 647 N MET A 42 6.131 7.272 0.449 1.00 0.00 N ATOM 648 CA MET A 42 4.936 8.054 0.171 1.00 0.00 C ATOM 649 C MET A 42 4.112 8.283 1.422 1.00 0.00 C ATOM 650 O MET A 42 3.538 9.354 1.619 1.00 0.00 O ATOM 651 CB MET A 42 4.077 7.332 -0.862 1.00 0.00 C ATOM 652 CG MET A 42 3.242 6.205 -0.274 1.00 0.00 C ATOM 653 SD MET A 42 2.018 5.584 -1.435 1.00 0.00 S ATOM 654 CE MET A 42 2.681 3.956 -1.737 1.00 0.00 C ATOM 0 H MET A 42 6.088 6.308 0.117 1.00 0.00 H new ATOM 0 HA MET A 42 5.258 9.023 -0.211 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.414 8.053 -1.340 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.723 6.927 -1.641 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.899 5.389 0.029 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.739 6.560 0.625 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.209 3.530 -2.622 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.757 4.025 -1.897 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.482 3.317 -0.877 1.00 0.00 H new ATOM 664 N TRP A 43 4.037 7.255 2.250 1.00 0.00 N ATOM 665 CA TRP A 43 3.266 7.316 3.461 1.00 0.00 C ATOM 666 C TRP A 43 3.822 8.361 4.430 1.00 0.00 C ATOM 667 O TRP A 43 3.071 9.166 4.982 1.00 0.00 O ATOM 668 CB TRP A 43 3.241 5.918 4.068 1.00 0.00 C ATOM 669 CG TRP A 43 3.010 5.869 5.528 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.953 5.921 6.490 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.758 5.730 6.178 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.362 5.819 7.731 1.00 0.00 N ATOM 673 CE2 TRP A 43 2.005 5.699 7.558 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.452 5.630 5.716 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.978 5.566 8.488 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.569 5.499 6.634 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.302 5.467 8.008 1.00 0.00 C ATOM 0 H TRP A 43 4.509 6.364 2.095 1.00 0.00 H new ATOM 0 HA TRP A 43 2.247 7.635 3.243 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.461 5.339 3.573 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.190 5.428 3.850 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.013 6.027 6.314 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.850 5.831 8.627 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.240 5.654 4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.182 5.542 9.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.589 5.420 6.288 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.121 5.362 8.704 1.00 0.00 H new ATOM 688 N LYS A 44 5.135 8.328 4.650 1.00 0.00 N ATOM 689 CA LYS A 44 5.801 9.250 5.571 1.00 0.00 C ATOM 690 C LYS A 44 5.224 10.671 5.533 1.00 0.00 C ATOM 691 O LYS A 44 5.258 11.378 6.540 1.00 0.00 O ATOM 692 CB LYS A 44 7.298 9.301 5.260 1.00 0.00 C ATOM 693 CG LYS A 44 8.096 8.194 5.929 1.00 0.00 C ATOM 694 CD LYS A 44 8.251 8.443 7.420 1.00 0.00 C ATOM 695 CE LYS A 44 8.450 7.143 8.184 1.00 0.00 C ATOM 696 NZ LYS A 44 8.459 7.360 9.657 1.00 0.00 N ATOM 0 H LYS A 44 5.765 7.665 4.198 1.00 0.00 H new ATOM 0 HA LYS A 44 5.628 8.864 6.576 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.439 9.238 4.181 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.694 10.266 5.577 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.599 7.237 5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.080 8.123 5.467 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.102 9.102 7.593 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.367 8.957 7.798 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.654 6.444 7.925 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.390 6.683 7.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.597 6.450 10.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.234 8.007 9.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.552 7.775 9.952 1.00 0.00 H new ATOM 710 N GLU A 45 4.709 11.099 4.382 1.00 0.00 N ATOM 711 CA GLU A 45 4.156 12.451 4.268 1.00 0.00 C ATOM 712 C GLU A 45 2.831 12.474 3.506 1.00 0.00 C ATOM 713 O GLU A 45 2.472 13.490 2.909 1.00 0.00 O ATOM 714 CB GLU A 45 5.163 13.372 3.577 1.00 0.00 C ATOM 715 CG GLU A 45 5.774 12.773 2.320 1.00 0.00 C ATOM 716 CD GLU A 45 7.215 12.347 2.518 1.00 0.00 C ATOM 717 OE1 GLU A 45 8.100 13.229 2.518 1.00 0.00 O ATOM 718 OE2 GLU A 45 7.460 11.133 2.672 1.00 0.00 O ATOM 0 H GLU A 45 4.662 10.543 3.528 1.00 0.00 H new ATOM 0 HA GLU A 45 3.960 12.805 5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.669 14.309 3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.961 13.615 4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.184 11.911 2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.723 13.503 1.512 1.00 0.00 H new ATOM 725 N LEU A 46 2.112 11.359 3.520 1.00 0.00 N ATOM 726 CA LEU A 46 0.837 11.282 2.815 1.00 0.00 C ATOM 727 C LEU A 46 -0.305 11.772 3.724 1.00 0.00 C ATOM 728 O LEU A 46 -0.185 11.732 4.948 1.00 0.00 O ATOM 729 CB LEU A 46 0.632 9.853 2.279 1.00 0.00 C ATOM 730 CG LEU A 46 -0.591 9.093 2.775 1.00 0.00 C ATOM 731 CD1 LEU A 46 -0.835 7.865 1.919 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.419 8.695 4.226 1.00 0.00 C ATOM 0 H LEU A 46 2.385 10.504 4.005 1.00 0.00 H new ATOM 0 HA LEU A 46 0.838 11.946 1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.580 9.904 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.517 9.268 2.528 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.457 9.750 2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.713 7.333 2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.002 8.169 0.886 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.034 7.209 1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.303 8.153 4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.458 8.056 4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.288 9.589 4.835 1.00 0.00 H new ATOM 744 N LYS A 47 -1.394 12.267 3.123 1.00 0.00 N ATOM 745 CA LYS A 47 -2.529 12.799 3.895 1.00 0.00 C ATOM 746 C LYS A 47 -3.635 11.770 4.082 1.00 0.00 C ATOM 747 O LYS A 47 -4.689 12.071 4.641 1.00 0.00 O ATOM 748 CB LYS A 47 -3.093 14.048 3.215 1.00 0.00 C ATOM 749 CG LYS A 47 -2.342 15.322 3.566 1.00 0.00 C ATOM 750 CD LYS A 47 -3.017 16.069 4.706 1.00 0.00 C ATOM 751 CE LYS A 47 -2.329 17.396 4.985 1.00 0.00 C ATOM 752 NZ LYS A 47 -2.123 18.188 3.741 1.00 0.00 N ATOM 0 H LYS A 47 -1.515 12.311 2.111 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.150 13.057 4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.067 13.907 2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.140 14.164 3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.318 15.077 3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.287 15.967 2.689 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.064 16.245 4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.002 15.454 5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.928 17.974 5.688 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.366 17.212 5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.875 19.167 3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.352 17.766 3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.998 18.184 3.178 1.00 0.00 H new ATOM 766 N ASP A 48 -3.371 10.551 3.658 1.00 0.00 N ATOM 767 CA ASP A 48 -4.317 9.467 3.822 1.00 0.00 C ATOM 768 C ASP A 48 -3.989 8.713 5.109 1.00 0.00 C ATOM 769 O ASP A 48 -4.751 7.861 5.557 1.00 0.00 O ATOM 770 CB ASP A 48 -4.261 8.522 2.618 1.00 0.00 C ATOM 771 CG ASP A 48 -5.638 8.181 2.086 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.388 9.116 1.734 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.967 6.978 2.020 1.00 0.00 O ATOM 0 H ASP A 48 -2.502 10.285 3.194 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.327 9.871 3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.672 8.983 1.825 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.747 7.604 2.904 1.00 0.00 H new ATOM 778 N LYS A 49 -2.840 9.059 5.698 1.00 0.00 N ATOM 779 CA LYS A 49 -2.375 8.448 6.937 1.00 0.00 C ATOM 780 C LYS A 49 -3.055 9.087 8.136 1.00 0.00 C ATOM 781 O LYS A 49 -3.145 8.482 9.203 1.00 0.00 O ATOM 782 CB LYS A 49 -0.857 8.594 7.058 1.00 0.00 C ATOM 783 CG LYS A 49 -0.314 8.323 8.446 1.00 0.00 C ATOM 784 CD LYS A 49 0.067 9.611 9.153 1.00 0.00 C ATOM 785 CE LYS A 49 1.210 10.307 8.434 1.00 0.00 C ATOM 786 NZ LYS A 49 1.831 11.371 9.271 1.00 0.00 N ATOM 0 H LYS A 49 -2.210 9.770 5.326 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.631 7.389 6.916 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.381 7.911 6.354 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.576 9.605 6.761 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.062 7.791 9.034 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.558 7.673 8.377 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.797 10.274 9.199 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.357 9.394 10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.967 9.572 8.161 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.842 10.745 7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.606 11.820 8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.115 12.086 9.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.206 10.950 10.145 1.00 0.00 H new ATOM 800 N SER A 50 -3.590 10.285 7.945 1.00 0.00 N ATOM 801 CA SER A 50 -4.314 10.950 9.008 1.00 0.00 C ATOM 802 C SER A 50 -5.667 10.278 9.112 1.00 0.00 C ATOM 803 O SER A 50 -6.209 10.078 10.199 1.00 0.00 O ATOM 804 CB SER A 50 -4.475 12.443 8.712 1.00 0.00 C ATOM 805 OG SER A 50 -3.293 13.156 9.030 1.00 0.00 O ATOM 0 H SER A 50 -3.535 10.808 7.071 1.00 0.00 H new ATOM 0 HA SER A 50 -3.768 10.871 9.948 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.716 12.584 7.658 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.310 12.843 9.287 1.00 0.00 H new ATOM 0 HG SER A 50 -3.421 14.107 8.830 1.00 0.00 H new ATOM 811 N LYS A 51 -6.191 9.916 7.945 1.00 0.00 N ATOM 812 CA LYS A 51 -7.477 9.238 7.855 1.00 0.00 C ATOM 813 C LYS A 51 -7.302 7.728 8.020 1.00 0.00 C ATOM 814 O LYS A 51 -8.229 7.027 8.425 1.00 0.00 O ATOM 815 CB LYS A 51 -8.153 9.548 6.515 1.00 0.00 C ATOM 816 CG LYS A 51 -7.545 8.804 5.335 1.00 0.00 C ATOM 817 CD LYS A 51 -8.307 9.070 4.046 1.00 0.00 C ATOM 818 CE LYS A 51 -9.786 8.741 4.190 1.00 0.00 C ATOM 819 NZ LYS A 51 -10.345 8.142 2.947 1.00 0.00 N ATOM 0 H LYS A 51 -5.741 10.083 7.045 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.113 9.604 8.661 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.211 9.296 6.585 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.092 10.620 6.327 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.505 9.106 5.211 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.543 7.734 5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.192 10.117 3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.878 8.475 3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.925 8.049 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.338 9.649 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.354 7.932 3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.236 8.812 2.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.836 7.262 2.726 1.00 0.00 H new ATOM 833 N TRP A 52 -6.106 7.232 7.698 1.00 0.00 N ATOM 834 CA TRP A 52 -5.817 5.805 7.806 1.00 0.00 C ATOM 835 C TRP A 52 -5.284 5.448 9.189 1.00 0.00 C ATOM 836 O TRP A 52 -5.553 4.365 9.703 1.00 0.00 O ATOM 837 CB TRP A 52 -4.808 5.374 6.739 1.00 0.00 C ATOM 838 CG TRP A 52 -5.453 4.904 5.469 1.00 0.00 C ATOM 839 CD1 TRP A 52 -5.298 5.442 4.224 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.357 3.800 5.319 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.046 4.740 3.310 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.704 3.729 3.956 1.00 0.00 C ATOM 843 CE3 TRP A 52 -6.904 2.864 6.202 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.572 2.760 3.459 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -7.766 1.905 5.707 1.00 0.00 C ATOM 846 CH2 TRP A 52 -8.092 1.858 4.347 1.00 0.00 C ATOM 0 H TRP A 52 -5.326 7.797 7.362 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.754 5.271 7.649 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.147 6.211 6.515 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.185 4.574 7.140 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.678 6.295 3.991 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.102 4.940 2.311 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -6.657 2.890 7.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -7.826 2.722 2.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -8.196 1.179 6.381 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -8.768 1.094 3.991 1.00 0.00 H new ATOM 857 N GLU A 53 -4.545 6.361 9.810 1.00 0.00 N ATOM 858 CA GLU A 53 -4.014 6.105 11.143 1.00 0.00 C ATOM 859 C GLU A 53 -5.143 5.741 12.072 1.00 0.00 C ATOM 860 O GLU A 53 -4.988 4.914 12.965 1.00 0.00 O ATOM 861 CB GLU A 53 -3.292 7.320 11.718 1.00 0.00 C ATOM 862 CG GLU A 53 -1.842 7.411 11.318 1.00 0.00 C ATOM 863 CD GLU A 53 -0.897 7.319 12.502 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.271 6.688 13.513 1.00 0.00 O ATOM 865 OE2 GLU A 53 0.216 7.879 12.418 1.00 0.00 O ATOM 0 H GLU A 53 -4.303 7.271 9.419 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.298 5.288 11.055 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.806 8.224 11.393 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.358 7.289 12.806 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.613 6.611 10.614 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.672 8.353 10.796 1.00 0.00 H new ATOM 872 N ASP A 54 -6.285 6.374 11.856 1.00 0.00 N ATOM 873 CA ASP A 54 -7.435 6.116 12.686 1.00 0.00 C ATOM 874 C ASP A 54 -7.798 4.659 12.630 1.00 0.00 C ATOM 875 O ASP A 54 -8.207 4.083 13.625 1.00 0.00 O ATOM 876 CB ASP A 54 -8.622 6.995 12.288 1.00 0.00 C ATOM 877 CG ASP A 54 -9.522 7.318 13.465 1.00 0.00 C ATOM 878 OD1 ASP A 54 -9.486 6.568 14.463 1.00 0.00 O ATOM 879 OD2 ASP A 54 -10.263 8.320 13.389 1.00 0.00 O ATOM 0 H ASP A 54 -6.433 7.063 11.118 1.00 0.00 H new ATOM 0 HA ASP A 54 -7.176 6.370 13.714 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.253 7.923 11.851 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.204 6.489 11.518 1.00 0.00 H new ATOM 884 N ALA A 55 -7.598 4.045 11.483 1.00 0.00 N ATOM 885 CA ALA A 55 -7.863 2.634 11.366 1.00 0.00 C ATOM 886 C ALA A 55 -6.953 1.899 12.343 1.00 0.00 C ATOM 887 O ALA A 55 -7.363 0.956 13.013 1.00 0.00 O ATOM 888 CB ALA A 55 -7.635 2.166 9.938 1.00 0.00 C ATOM 0 H ALA A 55 -7.258 4.495 10.633 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.904 2.422 11.609 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.840 1.098 9.868 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.301 2.708 9.267 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.600 2.356 9.654 1.00 0.00 H new ATOM 894 N ALA A 56 -5.693 2.335 12.382 1.00 0.00 N ATOM 895 CA ALA A 56 -4.663 1.728 13.231 1.00 0.00 C ATOM 896 C ALA A 56 -4.925 1.936 14.716 1.00 0.00 C ATOM 897 O ALA A 56 -4.948 0.977 15.488 1.00 0.00 O ATOM 898 CB ALA A 56 -3.309 2.311 12.876 1.00 0.00 C ATOM 0 H ALA A 56 -5.356 3.120 11.825 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.684 0.654 13.044 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.542 1.861 13.506 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.086 2.103 11.829 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.324 3.389 13.037 1.00 0.00 H new ATOM 904 N ALA A 57 -5.126 3.188 15.117 1.00 0.00 N ATOM 905 CA ALA A 57 -5.390 3.496 16.522 1.00 0.00 C ATOM 906 C ALA A 57 -6.756 2.966 16.955 1.00 0.00 C ATOM 907 O ALA A 57 -6.989 2.699 18.134 1.00 0.00 O ATOM 908 CB ALA A 57 -5.306 4.997 16.757 1.00 0.00 C ATOM 0 H ALA A 57 -5.112 3.999 14.498 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.630 3.001 17.126 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.505 5.213 17.807 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.309 5.351 16.496 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.045 5.504 16.136 1.00 0.00 H new ATOM 914 N LYS A 58 -7.654 2.831 15.988 1.00 0.00 N ATOM 915 CA LYS A 58 -9.007 2.349 16.251 1.00 0.00 C ATOM 916 C LYS A 58 -9.082 0.826 16.176 1.00 0.00 C ATOM 917 O LYS A 58 -9.806 0.196 16.947 1.00 0.00 O ATOM 918 CB LYS A 58 -10.001 2.983 15.269 1.00 0.00 C ATOM 919 CG LYS A 58 -10.191 2.204 13.974 1.00 0.00 C ATOM 920 CD LYS A 58 -11.241 2.849 13.082 1.00 0.00 C ATOM 921 CE LYS A 58 -10.782 4.200 12.557 1.00 0.00 C ATOM 922 NZ LYS A 58 -11.915 4.996 12.010 1.00 0.00 N ATOM 0 H LYS A 58 -7.470 3.049 15.009 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.275 2.646 17.265 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.967 3.083 15.763 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.661 3.990 15.026 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.243 2.149 13.439 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.487 1.181 14.204 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.461 2.189 12.243 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.168 2.972 13.642 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.301 4.758 13.361 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.033 4.052 11.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.561 5.910 11.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.359 4.476 11.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.618 5.159 12.759 1.00 0.00 H new ATOM 936 N ASP A 59 -8.339 0.238 15.245 1.00 0.00 N ATOM 937 CA ASP A 59 -8.339 -1.205 15.082 1.00 0.00 C ATOM 938 C ASP A 59 -7.689 -1.858 16.283 1.00 0.00 C ATOM 939 O ASP A 59 -8.078 -2.941 16.693 1.00 0.00 O ATOM 940 CB ASP A 59 -7.613 -1.608 13.794 1.00 0.00 C ATOM 941 CG ASP A 59 -7.751 -3.085 13.495 1.00 0.00 C ATOM 942 OD1 ASP A 59 -7.848 -3.875 14.455 1.00 0.00 O ATOM 943 OD2 ASP A 59 -7.762 -3.452 12.302 1.00 0.00 O ATOM 0 H ASP A 59 -7.732 0.739 14.596 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.371 -1.547 15.008 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.012 -1.032 12.959 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -6.556 -1.354 13.880 1.00 0.00 H new ATOM 948 N LYS A 60 -6.709 -1.183 16.864 1.00 0.00 N ATOM 949 CA LYS A 60 -6.038 -1.712 18.038 1.00 0.00 C ATOM 950 C LYS A 60 -7.061 -1.917 19.145 1.00 0.00 C ATOM 951 O LYS A 60 -6.915 -2.782 20.010 1.00 0.00 O ATOM 952 CB LYS A 60 -4.922 -0.761 18.503 1.00 0.00 C ATOM 953 CG LYS A 60 -5.041 -0.312 19.957 1.00 0.00 C ATOM 954 CD LYS A 60 -6.125 0.741 20.128 1.00 0.00 C ATOM 955 CE LYS A 60 -5.532 2.109 20.430 1.00 0.00 C ATOM 956 NZ LYS A 60 -4.350 2.407 19.574 1.00 0.00 N ATOM 0 H LYS A 60 -6.364 -0.278 16.545 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.577 -2.668 17.788 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.960 -1.255 18.366 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.922 0.121 17.862 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -5.265 -1.172 20.587 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -4.086 0.090 20.294 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -6.726 0.796 19.220 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -6.795 0.447 20.936 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -6.292 2.875 20.278 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -5.240 2.154 21.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -4.369 3.408 19.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.478 2.214 20.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.376 1.807 18.725 1.00 0.00 H new ATOM 970 N GLN A 61 -8.086 -1.084 19.102 1.00 0.00 N ATOM 971 CA GLN A 61 -9.142 -1.104 20.078 1.00 0.00 C ATOM 972 C GLN A 61 -10.261 -2.070 19.684 1.00 0.00 C ATOM 973 O GLN A 61 -10.738 -2.846 20.503 1.00 0.00 O ATOM 974 CB GLN A 61 -9.685 0.316 20.252 1.00 0.00 C ATOM 975 CG GLN A 61 -11.197 0.401 20.274 1.00 0.00 C ATOM 976 CD GLN A 61 -11.740 0.821 21.627 1.00 0.00 C ATOM 977 OE1 GLN A 61 -11.089 0.363 22.694 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -12.731 1.547 21.714 1.00 0.00 N flip ATOM 0 H GLN A 61 -8.202 -0.373 18.380 1.00 0.00 H new ATOM 0 HA GLN A 61 -8.737 -1.461 21.025 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -9.295 0.731 21.181 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -9.308 0.939 19.441 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -11.528 1.113 19.517 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.615 -0.569 20.004 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.199 1.875 20.869 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -13.084 1.820 22.631 1.00 0.00 H new ATOM 987 N ARG A 62 -10.704 -2.002 18.443 1.00 0.00 N ATOM 988 CA ARG A 62 -11.783 -2.865 17.994 1.00 0.00 C ATOM 989 C ARG A 62 -11.335 -4.310 17.897 1.00 0.00 C ATOM 990 O ARG A 62 -12.152 -5.225 17.976 1.00 0.00 O ATOM 991 CB ARG A 62 -12.307 -2.429 16.628 1.00 0.00 C ATOM 992 CG ARG A 62 -12.602 -3.609 15.710 1.00 0.00 C ATOM 993 CD ARG A 62 -13.063 -3.151 14.338 1.00 0.00 C ATOM 994 NE ARG A 62 -11.950 -2.657 13.532 1.00 0.00 N ATOM 995 CZ ARG A 62 -12.082 -2.192 12.292 1.00 0.00 C ATOM 996 NH1 ARG A 62 -13.276 -2.156 11.711 1.00 0.00 N ATOM 997 NH2 ARG A 62 -11.017 -1.761 11.629 1.00 0.00 N ATOM 0 H ARG A 62 -10.339 -1.366 17.734 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.577 -2.781 18.736 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -13.215 -1.842 16.762 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.574 -1.778 16.152 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.707 -4.223 15.607 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.370 -4.238 16.161 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -13.547 -3.980 13.821 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.810 -2.365 14.449 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.017 -2.669 13.943 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -14.099 -2.486 12.215 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.370 -1.798 10.760 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -10.097 -1.786 12.070 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -11.118 -1.405 10.679 1.00 0.00 H new ATOM 1011 N TYR A 63 -10.049 -4.510 17.700 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.525 -5.855 17.562 1.00 0.00 C ATOM 1013 C TYR A 63 -9.203 -6.415 18.918 1.00 0.00 C ATOM 1014 O TYR A 63 -9.687 -7.482 19.280 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.303 -5.900 16.643 1.00 0.00 C ATOM 1016 CG TYR A 63 -8.622 -6.411 15.254 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -9.616 -5.816 14.486 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -7.934 -7.488 14.709 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -9.912 -6.278 13.217 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.224 -7.955 13.442 1.00 0.00 C ATOM 1021 CZ TYR A 63 -9.213 -7.346 12.700 1.00 0.00 C ATOM 1022 OH TYR A 63 -9.506 -7.808 11.437 1.00 0.00 O ATOM 0 H TYR A 63 -9.352 -3.768 17.632 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.292 -6.473 17.095 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.877 -4.900 16.566 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.542 -6.538 17.092 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.167 -4.978 14.888 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.158 -7.969 15.287 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -10.688 -5.804 12.634 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -7.678 -8.793 13.035 1.00 0.00 H new ATOM 0 HH TYR A 63 -8.922 -8.565 11.222 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.427 -5.688 19.705 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.129 -6.166 21.023 1.00 0.00 C ATOM 1034 C HIS A 64 -9.457 -6.348 21.761 1.00 0.00 C ATOM 1035 O HIS A 64 -9.543 -7.076 22.735 1.00 0.00 O ATOM 1036 CB HIS A 64 -7.185 -5.195 21.743 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.883 -4.068 22.400 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -9.005 -3.509 21.875 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -7.615 -3.394 23.533 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -9.412 -2.532 22.644 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -8.589 -2.435 23.670 1.00 0.00 N ATOM 0 H HIS A 64 -8.008 -4.792 19.455 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.609 -7.123 20.987 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.614 -5.744 22.492 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.468 -4.798 21.024 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -9.461 -3.806 21.012 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.790 -3.573 24.207 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -10.277 -1.909 22.468 1.00 0.00 H new