USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 590 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 Single : A 12 LYS NZ :NH3+ -157:sc= -0.106 (180deg=-0.772) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0217 (180deg=-0.337) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 23 ASN : amide:sc= -4.95! C(o=-4.9!,f=-17!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -1.59 F(o=-2.6!,f=-1.6) USER MOD Single : A 35 MET CE :methyl 174:sc=-0.00674 (180deg=-0.08) USER MOD Single : A 37 ASN : amide:sc= -0.0835 K(o=-0.084,f=-2.2!) USER MOD Single : A 41 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.102) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00552 USER MOD Single : A 49 GLN :FLIP amide:sc= -4.05! C(o=-5.5!,f=-4!) USER MOD Single : A 50 MET CE :methyl 172:sc= -0.916 (180deg=-1.06) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN :FLIP amide:sc= -2.58 F(o=-3.3!,f=-2.6) USER MOD Single : A 63 ASN : amide:sc= -0.36 K(o=-0.36,f=-3.4!) USER MOD Single : A 64 TYR OH : rot 180:sc= -0.767 USER MOD Single : A 69 LYS NZ :NH3+ -101:sc= -4.76! (180deg=-9.29!) USER MOD Single : A 70 MET CE :methyl -150:sc= -0.405 (180deg=-1.88!) USER MOD Single : A 71 MET CE :methyl -166:sc= -1.89 (180deg=-3.12!) USER MOD Single : A 72 MET CE :methyl 174:sc= 0 (180deg=-0.0602) USER MOD Single : A 73 THR OG1 : rot 75:sc= 0.261 USER MOD Single : A 81 ASN : amide:sc= -2.22! C(o=-2.2!,f=-4.8!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 13.451 -2.222 -3.292 1.00 0.00 N ATOM 108 CA GLU A 9 13.258 -1.308 -4.412 1.00 0.00 C ATOM 109 C GLU A 9 11.775 -1.169 -4.734 1.00 0.00 C ATOM 110 O GLU A 9 11.292 -0.074 -5.025 1.00 0.00 O ATOM 111 CB GLU A 9 14.010 -1.821 -5.641 1.00 0.00 C ATOM 112 CG GLU A 9 15.516 -1.735 -5.393 1.00 0.00 C ATOM 113 CD GLU A 9 16.275 -2.323 -6.578 1.00 0.00 C ATOM 114 OE1 GLU A 9 15.626 -2.728 -7.529 1.00 0.00 O ATOM 115 OE2 GLU A 9 17.493 -2.359 -6.518 1.00 0.00 O ATOM 0 HA GLU A 9 13.650 -0.330 -4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 9 13.724 -2.852 -5.851 1.00 0.00 H new ATOM 0 HB3 GLU A 9 13.741 -1.231 -6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 9 15.809 -0.696 -5.242 1.00 0.00 H new ATOM 0 HG3 GLU A 9 15.774 -2.274 -4.482 1.00 0.00 H new ATOM 122 N GLU A 10 11.055 -2.288 -4.686 1.00 0.00 N ATOM 123 CA GLU A 10 9.626 -2.277 -4.983 1.00 0.00 C ATOM 124 C GLU A 10 8.896 -1.346 -4.020 1.00 0.00 C ATOM 125 O GLU A 10 8.092 -0.512 -4.439 1.00 0.00 O ATOM 126 CB GLU A 10 9.058 -3.689 -4.857 1.00 0.00 C ATOM 127 CG GLU A 10 7.596 -3.693 -5.307 1.00 0.00 C ATOM 128 CD GLU A 10 7.030 -5.108 -5.234 1.00 0.00 C ATOM 129 OE1 GLU A 10 7.816 -6.032 -5.106 1.00 0.00 O ATOM 130 OE2 GLU A 10 5.820 -5.245 -5.306 1.00 0.00 O ATOM 0 H GLU A 10 11.433 -3.204 -4.447 1.00 0.00 H new ATOM 0 HA GLU A 10 9.483 -1.919 -6.003 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.639 -4.382 -5.466 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.133 -4.032 -3.825 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.011 -3.026 -4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.520 -3.314 -6.326 1.00 0.00 H new ATOM 137 N LEU A 11 9.179 -1.491 -2.731 1.00 0.00 N ATOM 138 CA LEU A 11 8.535 -0.653 -1.727 1.00 0.00 C ATOM 139 C LEU A 11 8.820 0.813 -2.006 1.00 0.00 C ATOM 140 O LEU A 11 7.936 1.658 -1.865 1.00 0.00 O ATOM 141 CB LEU A 11 9.053 -1.029 -0.322 1.00 0.00 C ATOM 142 CG LEU A 11 8.249 -2.198 0.247 1.00 0.00 C ATOM 143 CD1 LEU A 11 8.534 -3.465 -0.553 1.00 0.00 C ATOM 144 CD2 LEU A 11 8.634 -2.416 1.710 1.00 0.00 C ATOM 0 H LEU A 11 9.841 -2.172 -2.360 1.00 0.00 H new ATOM 0 HA LEU A 11 7.458 -0.817 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.108 -1.297 -0.376 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.976 -0.169 0.343 1.00 0.00 H new ATOM 0 HG LEU A 11 7.186 -1.968 0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.957 -4.293 -0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.252 -3.309 -1.594 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.597 -3.700 -0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.061 -3.249 2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.699 -2.641 1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.417 -1.514 2.282 1.00 0.00 H new ATOM 156 N LYS A 12 10.050 1.115 -2.389 1.00 0.00 N ATOM 157 CA LYS A 12 10.413 2.500 -2.675 1.00 0.00 C ATOM 158 C LYS A 12 9.709 2.993 -3.941 1.00 0.00 C ATOM 159 O LYS A 12 9.059 4.043 -3.934 1.00 0.00 O ATOM 160 CB LYS A 12 11.946 2.596 -2.851 1.00 0.00 C ATOM 161 CG LYS A 12 12.599 3.066 -1.549 1.00 0.00 C ATOM 162 CD LYS A 12 12.395 2.005 -0.469 1.00 0.00 C ATOM 163 CE LYS A 12 13.086 2.454 0.816 1.00 0.00 C ATOM 164 NZ LYS A 12 14.546 2.603 0.564 1.00 0.00 N ATOM 0 H LYS A 12 10.803 0.437 -2.508 1.00 0.00 H new ATOM 0 HA LYS A 12 10.097 3.130 -1.843 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.348 1.624 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.184 3.290 -3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.663 3.242 -1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.163 4.013 -1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.331 1.853 -0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.802 1.050 -0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.666 3.400 1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.915 1.725 1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.063 2.521 1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.864 1.857 -0.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.732 3.535 0.141 1.00 0.00 H new ATOM 178 N GLU A 13 9.848 2.234 -5.018 1.00 0.00 N ATOM 179 CA GLU A 13 9.231 2.611 -6.283 1.00 0.00 C ATOM 180 C GLU A 13 7.722 2.756 -6.112 1.00 0.00 C ATOM 181 O GLU A 13 7.126 3.755 -6.527 1.00 0.00 O ATOM 182 CB GLU A 13 9.534 1.550 -7.346 1.00 0.00 C ATOM 183 CG GLU A 13 11.020 1.592 -7.712 1.00 0.00 C ATOM 184 CD GLU A 13 11.350 0.462 -8.681 1.00 0.00 C ATOM 185 OE1 GLU A 13 10.446 -0.281 -9.026 1.00 0.00 O ATOM 186 OE2 GLU A 13 12.505 0.354 -9.064 1.00 0.00 O ATOM 0 H GLU A 13 10.377 1.362 -5.043 1.00 0.00 H new ATOM 0 HA GLU A 13 9.642 3.568 -6.603 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.270 0.561 -6.971 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.926 1.727 -8.233 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.265 2.553 -8.164 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.628 1.499 -6.812 1.00 0.00 H new ATOM 193 N ALA A 14 7.111 1.758 -5.484 1.00 0.00 N ATOM 194 CA ALA A 14 5.672 1.787 -5.255 1.00 0.00 C ATOM 195 C ALA A 14 5.297 3.019 -4.435 1.00 0.00 C ATOM 196 O ALA A 14 4.347 3.729 -4.760 1.00 0.00 O ATOM 197 CB ALA A 14 5.235 0.520 -4.517 1.00 0.00 C ATOM 0 H ALA A 14 7.584 0.927 -5.128 1.00 0.00 H new ATOM 0 HA ALA A 14 5.163 1.833 -6.218 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.158 0.549 -4.350 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.485 -0.355 -5.117 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.750 0.462 -3.558 1.00 0.00 H new ATOM 203 N PHE A 15 6.044 3.266 -3.369 1.00 0.00 N ATOM 204 CA PHE A 15 5.763 4.412 -2.508 1.00 0.00 C ATOM 205 C PHE A 15 5.669 5.684 -3.347 1.00 0.00 C ATOM 206 O PHE A 15 4.747 6.482 -3.178 1.00 0.00 O ATOM 207 CB PHE A 15 6.879 4.564 -1.473 1.00 0.00 C ATOM 208 CG PHE A 15 6.689 5.853 -0.702 1.00 0.00 C ATOM 209 CD1 PHE A 15 5.541 6.034 0.080 1.00 0.00 C ATOM 210 CD2 PHE A 15 7.653 6.868 -0.774 1.00 0.00 C ATOM 211 CE1 PHE A 15 5.357 7.227 0.792 1.00 0.00 C ATOM 212 CE2 PHE A 15 7.469 8.058 -0.063 1.00 0.00 C ATOM 213 CZ PHE A 15 6.322 8.238 0.719 1.00 0.00 C ATOM 0 H PHE A 15 6.840 2.698 -3.079 1.00 0.00 H new ATOM 0 HA PHE A 15 4.814 4.249 -1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.871 3.715 -0.789 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.850 4.565 -1.969 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.797 5.253 0.134 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.538 6.731 -1.378 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.472 7.366 1.396 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.213 8.839 -0.117 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.182 9.158 1.267 1.00 0.00 H new ATOM 223 N LYS A 16 6.628 5.868 -4.245 1.00 0.00 N ATOM 224 CA LYS A 16 6.636 7.048 -5.100 1.00 0.00 C ATOM 225 C LYS A 16 5.403 7.066 -6.000 1.00 0.00 C ATOM 226 O LYS A 16 4.877 8.132 -6.326 1.00 0.00 O ATOM 227 CB LYS A 16 7.895 7.053 -5.960 1.00 0.00 C ATOM 228 CG LYS A 16 7.975 8.366 -6.750 1.00 0.00 C ATOM 229 CD LYS A 16 9.220 8.355 -7.654 1.00 0.00 C ATOM 230 CE LYS A 16 10.436 8.858 -6.873 1.00 0.00 C ATOM 231 NZ LYS A 16 11.668 8.616 -7.668 1.00 0.00 N ATOM 0 H LYS A 16 7.403 5.223 -4.400 1.00 0.00 H new ATOM 0 HA LYS A 16 6.622 7.935 -4.467 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.778 6.942 -5.330 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.883 6.205 -6.645 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.077 8.493 -7.354 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.020 9.212 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.405 7.345 -8.021 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.052 8.985 -8.527 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.331 9.922 -6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.503 8.346 -5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.495 8.957 -7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.769 7.597 -7.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.603 9.124 -8.573 1.00 0.00 H new ATOM 245 N VAL A 17 4.951 5.882 -6.399 1.00 0.00 N ATOM 246 CA VAL A 17 3.768 5.779 -7.252 1.00 0.00 C ATOM 247 C VAL A 17 2.510 6.188 -6.486 1.00 0.00 C ATOM 248 O VAL A 17 1.658 6.906 -7.009 1.00 0.00 O ATOM 249 CB VAL A 17 3.624 4.348 -7.775 1.00 0.00 C ATOM 250 CG1 VAL A 17 2.315 4.215 -8.554 1.00 0.00 C ATOM 251 CG2 VAL A 17 4.806 4.025 -8.696 1.00 0.00 C ATOM 0 H VAL A 17 5.378 4.990 -6.151 1.00 0.00 H new ATOM 0 HA VAL A 17 3.891 6.458 -8.096 1.00 0.00 H new ATOM 0 HB VAL A 17 3.614 3.652 -6.936 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.215 3.195 -8.925 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.476 4.446 -7.898 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.320 4.909 -9.395 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.707 3.006 -9.071 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.815 4.721 -9.535 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.738 4.118 -8.138 1.00 0.00 H new ATOM 261 N PHE A 18 2.407 5.726 -5.243 1.00 0.00 N ATOM 262 CA PHE A 18 1.257 6.051 -4.409 1.00 0.00 C ATOM 263 C PHE A 18 1.322 7.505 -3.957 1.00 0.00 C ATOM 264 O PHE A 18 0.306 8.197 -3.918 1.00 0.00 O ATOM 265 CB PHE A 18 1.209 5.129 -3.189 1.00 0.00 C ATOM 266 CG PHE A 18 0.729 3.758 -3.611 1.00 0.00 C ATOM 267 CD1 PHE A 18 -0.617 3.567 -3.951 1.00 0.00 C ATOM 268 CD2 PHE A 18 1.622 2.683 -3.665 1.00 0.00 C ATOM 269 CE1 PHE A 18 -1.068 2.302 -4.342 1.00 0.00 C ATOM 270 CE2 PHE A 18 1.171 1.417 -4.057 1.00 0.00 C ATOM 271 CZ PHE A 18 -0.173 1.227 -4.395 1.00 0.00 C ATOM 0 H PHE A 18 3.102 5.129 -4.794 1.00 0.00 H new ATOM 0 HA PHE A 18 0.352 5.906 -4.999 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.198 5.056 -2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.542 5.543 -2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.307 4.397 -3.911 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.660 2.830 -3.404 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.106 2.155 -4.603 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.861 0.587 -4.098 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.520 0.250 -4.697 1.00 0.00 H new ATOM 281 N ASP A 19 2.523 7.957 -3.610 1.00 0.00 N ATOM 282 CA ASP A 19 2.710 9.329 -3.152 1.00 0.00 C ATOM 283 C ASP A 19 2.807 10.275 -4.346 1.00 0.00 C ATOM 284 O ASP A 19 3.797 10.989 -4.504 1.00 0.00 O ATOM 285 CB ASP A 19 3.984 9.432 -2.311 1.00 0.00 C ATOM 286 CG ASP A 19 4.016 10.767 -1.573 1.00 0.00 C ATOM 287 OD1 ASP A 19 2.983 11.413 -1.514 1.00 0.00 O ATOM 288 OD2 ASP A 19 5.073 11.123 -1.081 1.00 0.00 O ATOM 0 H ASP A 19 3.376 7.398 -3.637 1.00 0.00 H new ATOM 0 HA ASP A 19 1.852 9.612 -2.542 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.025 8.611 -1.596 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.861 9.340 -2.952 1.00 0.00 H new ATOM 293 N LYS A 20 1.776 10.272 -5.182 1.00 0.00 N ATOM 294 CA LYS A 20 1.757 11.127 -6.361 1.00 0.00 C ATOM 295 C LYS A 20 1.909 12.590 -5.964 1.00 0.00 C ATOM 296 O LYS A 20 2.669 13.333 -6.583 1.00 0.00 O ATOM 297 CB LYS A 20 0.443 10.937 -7.123 1.00 0.00 C ATOM 298 CG LYS A 20 0.483 11.745 -8.422 1.00 0.00 C ATOM 299 CD LYS A 20 -0.782 11.468 -9.237 1.00 0.00 C ATOM 300 CE LYS A 20 -0.726 12.253 -10.548 1.00 0.00 C ATOM 301 NZ LYS A 20 -0.803 13.712 -10.259 1.00 0.00 N ATOM 0 H LYS A 20 0.946 9.690 -5.066 1.00 0.00 H new ATOM 0 HA LYS A 20 2.593 10.848 -7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.288 9.881 -7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.396 11.260 -6.507 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.558 12.809 -8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.367 11.478 -9.001 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.868 10.401 -9.443 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.665 11.755 -8.666 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.197 12.026 -11.081 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.550 11.956 -11.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.053 14.225 -11.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.528 13.884 -9.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.119 14.046 -9.913 1.00 0.00 H new ATOM 315 N ASP A 21 1.184 12.995 -4.929 1.00 0.00 N ATOM 316 CA ASP A 21 1.247 14.375 -4.459 1.00 0.00 C ATOM 317 C ASP A 21 2.614 14.674 -3.858 1.00 0.00 C ATOM 318 O ASP A 21 2.975 15.835 -3.666 1.00 0.00 O ATOM 319 CB ASP A 21 0.158 14.622 -3.414 1.00 0.00 C ATOM 320 CG ASP A 21 0.393 13.741 -2.196 1.00 0.00 C ATOM 321 OD1 ASP A 21 1.505 13.272 -2.036 1.00 0.00 O ATOM 322 OD2 ASP A 21 -0.543 13.534 -1.442 1.00 0.00 O ATOM 0 H ASP A 21 0.550 12.394 -4.402 1.00 0.00 H new ATOM 0 HA ASP A 21 1.087 15.037 -5.310 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.158 15.671 -3.119 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.822 14.411 -3.842 1.00 0.00 H new ATOM 327 N GLN A 22 3.366 13.616 -3.553 1.00 0.00 N ATOM 328 CA GLN A 22 4.692 13.774 -2.967 1.00 0.00 C ATOM 329 C GLN A 22 4.616 14.557 -1.663 1.00 0.00 C ATOM 330 O GLN A 22 5.541 15.290 -1.314 1.00 0.00 O ATOM 331 CB GLN A 22 5.613 14.500 -3.948 1.00 0.00 C ATOM 332 CG GLN A 22 5.800 13.643 -5.200 1.00 0.00 C ATOM 333 CD GLN A 22 6.708 14.360 -6.191 1.00 0.00 C ATOM 334 OE1 GLN A 22 6.930 15.640 -6.050 1.00 0.00 O flip ATOM 335 NE2 GLN A 22 7.225 13.742 -7.120 1.00 0.00 N flip ATOM 0 H GLN A 22 3.080 12.648 -3.702 1.00 0.00 H new ATOM 0 HA GLN A 22 5.094 12.783 -2.756 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.187 15.467 -4.216 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.578 14.696 -3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.232 12.679 -4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.833 13.441 -5.660 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.050 12.743 -7.228 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.829 14.228 -7.783 1.00 0.00 H new ATOM 344 N ASN A 23 3.508 14.400 -0.940 1.00 0.00 N ATOM 345 CA ASN A 23 3.321 15.099 0.329 1.00 0.00 C ATOM 346 C ASN A 23 3.808 14.238 1.490 1.00 0.00 C ATOM 347 O ASN A 23 3.792 14.668 2.643 1.00 0.00 O ATOM 348 CB ASN A 23 1.842 15.435 0.522 1.00 0.00 C ATOM 349 CG ASN A 23 1.023 14.154 0.648 1.00 0.00 C ATOM 350 OD1 ASN A 23 1.523 13.064 0.364 1.00 0.00 O ATOM 351 ND2 ASN A 23 -0.213 14.220 1.057 1.00 0.00 N ATOM 0 H ASN A 23 2.730 13.798 -1.210 1.00 0.00 H new ATOM 0 HA ASN A 23 3.903 16.020 0.308 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.714 16.046 1.415 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.482 16.024 -0.322 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.768 13.369 1.142 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.625 15.123 1.292 1.00 0.00 H new ATOM 358 N GLY A 24 4.243 13.021 1.177 1.00 0.00 N ATOM 359 CA GLY A 24 4.738 12.111 2.203 1.00 0.00 C ATOM 360 C GLY A 24 3.588 11.480 2.976 1.00 0.00 C ATOM 361 O GLY A 24 3.797 10.849 4.011 1.00 0.00 O ATOM 0 H GLY A 24 4.263 12.645 0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.341 11.330 1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.389 12.652 2.890 1.00 0.00 H new ATOM 365 N TYR A 25 2.370 11.651 2.471 1.00 0.00 N ATOM 366 CA TYR A 25 1.185 11.091 3.125 1.00 0.00 C ATOM 367 C TYR A 25 0.208 10.577 2.083 1.00 0.00 C ATOM 368 O TYR A 25 -0.334 11.351 1.300 1.00 0.00 O ATOM 369 CB TYR A 25 0.511 12.162 3.980 1.00 0.00 C ATOM 370 CG TYR A 25 1.471 12.622 5.052 1.00 0.00 C ATOM 371 CD1 TYR A 25 1.736 11.797 6.152 1.00 0.00 C ATOM 372 CD2 TYR A 25 2.097 13.870 4.949 1.00 0.00 C ATOM 373 CE1 TYR A 25 2.623 12.220 7.149 1.00 0.00 C ATOM 374 CE2 TYR A 25 2.984 14.294 5.946 1.00 0.00 C ATOM 375 CZ TYR A 25 3.248 13.468 7.045 1.00 0.00 C ATOM 376 OH TYR A 25 4.122 13.887 8.026 1.00 0.00 O ATOM 0 H TYR A 25 2.175 12.170 1.615 1.00 0.00 H new ATOM 0 HA TYR A 25 1.492 10.262 3.763 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.212 13.005 3.358 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.396 11.763 4.435 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.255 10.833 6.231 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.896 14.506 4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.825 11.584 7.998 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.464 15.258 5.867 1.00 0.00 H new ATOM 0 HH TYR A 25 4.468 14.775 7.798 1.00 0.00 H new ATOM 386 N ILE A 26 -0.026 9.267 2.089 1.00 0.00 N ATOM 387 CA ILE A 26 -0.947 8.651 1.135 1.00 0.00 C ATOM 388 C ILE A 26 -2.377 8.703 1.647 1.00 0.00 C ATOM 389 O ILE A 26 -2.625 8.523 2.837 1.00 0.00 O ATOM 390 CB ILE A 26 -0.546 7.198 0.891 1.00 0.00 C ATOM 391 CG1 ILE A 26 0.864 7.153 0.296 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.530 6.554 -0.087 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.368 5.708 0.295 1.00 0.00 C ATOM 0 H ILE A 26 0.407 8.613 2.741 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.892 9.210 0.201 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.562 6.653 1.835 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.855 7.548 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.536 7.784 0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.244 5.517 -0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.535 6.587 0.333 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.513 7.098 -1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.372 5.673 -0.128 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.392 5.330 1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.700 5.090 -0.305 1.00 0.00 H new ATOM 405 N SER A 27 -3.318 8.957 0.737 1.00 0.00 N ATOM 406 CA SER A 27 -4.735 9.033 1.100 1.00 0.00 C ATOM 407 C SER A 27 -5.536 7.986 0.334 1.00 0.00 C ATOM 408 O SER A 27 -4.977 7.035 -0.208 1.00 0.00 O ATOM 409 CB SER A 27 -5.279 10.426 0.790 1.00 0.00 C ATOM 410 OG SER A 27 -4.489 11.397 1.466 1.00 0.00 O ATOM 0 H SER A 27 -3.127 9.113 -0.253 1.00 0.00 H new ATOM 0 HA SER A 27 -4.831 8.839 2.168 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.258 10.607 -0.285 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.319 10.502 1.106 1.00 0.00 H new ATOM 0 HG SER A 27 -4.833 12.293 1.269 1.00 0.00 H new ATOM 416 N ALA A 28 -6.851 8.166 0.302 1.00 0.00 N ATOM 417 CA ALA A 28 -7.729 7.229 -0.395 1.00 0.00 C ATOM 418 C ALA A 28 -7.785 7.550 -1.884 1.00 0.00 C ATOM 419 O ALA A 28 -7.851 6.647 -2.718 1.00 0.00 O ATOM 420 CB ALA A 28 -9.140 7.307 0.192 1.00 0.00 C ATOM 0 H ALA A 28 -7.333 8.947 0.747 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.330 6.223 -0.265 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.791 6.606 -0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.108 7.051 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.527 8.319 0.075 1.00 0.00 H new ATOM 426 N SER A 29 -7.759 8.836 -2.210 1.00 0.00 N ATOM 427 CA SER A 29 -7.816 9.258 -3.604 1.00 0.00 C ATOM 428 C SER A 29 -6.652 8.678 -4.393 1.00 0.00 C ATOM 429 O SER A 29 -6.829 8.190 -5.511 1.00 0.00 O ATOM 430 CB SER A 29 -7.775 10.785 -3.687 1.00 0.00 C ATOM 431 OG SER A 29 -8.913 11.325 -3.027 1.00 0.00 O ATOM 0 H SER A 29 -7.699 9.599 -1.535 1.00 0.00 H new ATOM 0 HA SER A 29 -8.748 8.891 -4.034 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.861 11.161 -3.226 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.760 11.103 -4.729 1.00 0.00 H new ATOM 0 HG SER A 29 -8.887 12.303 -3.078 1.00 0.00 H new ATOM 437 N GLU A 30 -5.461 8.734 -3.810 1.00 0.00 N ATOM 438 CA GLU A 30 -4.275 8.215 -4.478 1.00 0.00 C ATOM 439 C GLU A 30 -4.336 6.698 -4.601 1.00 0.00 C ATOM 440 O GLU A 30 -4.022 6.139 -5.649 1.00 0.00 O ATOM 441 CB GLU A 30 -3.022 8.608 -3.691 1.00 0.00 C ATOM 442 CG GLU A 30 -2.856 10.129 -3.719 1.00 0.00 C ATOM 443 CD GLU A 30 -1.615 10.525 -2.933 1.00 0.00 C ATOM 444 OE1 GLU A 30 -0.912 9.628 -2.503 1.00 0.00 O ATOM 445 OE2 GLU A 30 -1.381 11.714 -2.779 1.00 0.00 O ATOM 0 H GLU A 30 -5.292 9.130 -2.885 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.235 8.645 -5.479 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.102 8.259 -2.661 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.144 8.128 -4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.772 10.476 -4.749 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.737 10.608 -3.292 1.00 0.00 H new ATOM 452 N LEU A 31 -4.737 6.038 -3.524 1.00 0.00 N ATOM 453 CA LEU A 31 -4.821 4.587 -3.527 1.00 0.00 C ATOM 454 C LEU A 31 -5.815 4.105 -4.577 1.00 0.00 C ATOM 455 O LEU A 31 -5.541 3.161 -5.319 1.00 0.00 O ATOM 456 CB LEU A 31 -5.257 4.092 -2.143 1.00 0.00 C ATOM 457 CG LEU A 31 -4.871 2.607 -1.972 1.00 0.00 C ATOM 458 CD1 LEU A 31 -3.433 2.503 -1.442 1.00 0.00 C ATOM 459 CD2 LEU A 31 -5.826 1.935 -0.982 1.00 0.00 C ATOM 0 H LEU A 31 -5.007 6.480 -2.645 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.837 4.185 -3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.783 4.692 -1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.334 4.213 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.939 2.108 -2.938 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.164 1.453 -1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.750 2.974 -2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.363 3.007 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.550 0.887 -0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.762 2.438 -0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.847 2.001 -1.359 1.00 0.00 H new ATOM 471 N ARG A 32 -6.965 4.760 -4.636 1.00 0.00 N ATOM 472 CA ARG A 32 -7.986 4.394 -5.602 1.00 0.00 C ATOM 473 C ARG A 32 -7.486 4.628 -7.025 1.00 0.00 C ATOM 474 O ARG A 32 -7.712 3.809 -7.914 1.00 0.00 O ATOM 475 CB ARG A 32 -9.253 5.224 -5.365 1.00 0.00 C ATOM 476 CG ARG A 32 -10.270 4.952 -6.479 1.00 0.00 C ATOM 477 CD ARG A 32 -11.552 5.733 -6.206 1.00 0.00 C ATOM 478 NE ARG A 32 -12.207 5.229 -5.006 1.00 0.00 N ATOM 479 CZ ARG A 32 -13.333 5.774 -4.557 1.00 0.00 C ATOM 480 NH1 ARG A 32 -13.870 6.780 -5.193 1.00 0.00 N ATOM 481 NH2 ARG A 32 -13.901 5.306 -3.480 1.00 0.00 N ATOM 0 H ARG A 32 -7.212 5.542 -4.030 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.214 3.336 -5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.686 4.974 -4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.004 6.285 -5.339 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.854 5.243 -7.444 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.487 3.885 -6.534 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.322 6.792 -6.085 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.226 5.648 -7.059 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.794 4.444 -4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.425 7.147 -6.034 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.734 7.198 -4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.481 4.521 -2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.765 5.725 -3.136 1.00 0.00 H new ATOM 495 N HIS A 33 -6.821 5.759 -7.233 1.00 0.00 N ATOM 496 CA HIS A 33 -6.314 6.094 -8.558 1.00 0.00 C ATOM 497 C HIS A 33 -5.330 5.041 -9.045 1.00 0.00 C ATOM 498 O HIS A 33 -5.387 4.601 -10.195 1.00 0.00 O ATOM 499 CB HIS A 33 -5.626 7.465 -8.520 1.00 0.00 C ATOM 500 CG HIS A 33 -6.666 8.552 -8.463 1.00 0.00 C ATOM 501 ND1 HIS A 33 -6.793 9.662 -7.666 1.00 0.00 N flip ATOM 502 CD2 HIS A 33 -7.757 8.571 -9.316 1.00 0.00 C flip ATOM 503 CE1 HIS A 33 -7.944 10.361 -8.017 1.00 0.00 C flip ATOM 504 NE2 HIS A 33 -8.487 9.660 -9.016 1.00 0.00 N flip ATOM 0 H HIS A 33 -6.622 6.452 -6.511 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.156 6.126 -9.249 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.970 7.530 -7.652 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.000 7.593 -9.403 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -7.981 7.844 -10.082 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.318 11.274 -7.577 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.350 9.919 -9.493 1.00 0.00 H new ATOM 512 N VAL A 34 -4.429 4.641 -8.165 1.00 0.00 N ATOM 513 CA VAL A 34 -3.426 3.638 -8.512 1.00 0.00 C ATOM 514 C VAL A 34 -4.087 2.289 -8.780 1.00 0.00 C ATOM 515 O VAL A 34 -3.716 1.575 -9.717 1.00 0.00 O ATOM 516 CB VAL A 34 -2.401 3.499 -7.379 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.477 2.309 -7.659 1.00 0.00 C ATOM 518 CG2 VAL A 34 -1.560 4.776 -7.291 1.00 0.00 C ATOM 0 H VAL A 34 -4.367 4.990 -7.209 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.915 3.964 -9.418 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.928 3.338 -6.439 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.751 2.214 -6.852 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.069 1.396 -7.724 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.953 2.469 -8.601 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.832 4.677 -6.486 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.038 4.934 -8.235 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.211 5.627 -7.089 1.00 0.00 H new ATOM 528 N MET A 35 -5.060 1.940 -7.948 1.00 0.00 N ATOM 529 CA MET A 35 -5.750 0.670 -8.096 1.00 0.00 C ATOM 530 C MET A 35 -6.455 0.604 -9.443 1.00 0.00 C ATOM 531 O MET A 35 -6.445 -0.433 -10.108 1.00 0.00 O ATOM 532 CB MET A 35 -6.770 0.509 -6.964 1.00 0.00 C ATOM 533 CG MET A 35 -6.049 0.133 -5.666 1.00 0.00 C ATOM 534 SD MET A 35 -5.419 -1.560 -5.794 1.00 0.00 S ATOM 535 CE MET A 35 -5.566 -1.995 -4.044 1.00 0.00 C ATOM 0 H MET A 35 -5.385 2.515 -7.171 1.00 0.00 H new ATOM 0 HA MET A 35 -5.021 -0.139 -8.046 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.325 1.437 -6.827 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.497 -0.261 -7.223 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.228 0.825 -5.480 1.00 0.00 H new ATOM 0 HG3 MET A 35 -6.732 0.215 -4.821 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.326 -3.050 -3.910 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.875 -1.388 -3.459 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.586 -1.809 -3.707 1.00 0.00 H new ATOM 545 N ILE A 36 -7.068 1.711 -9.842 1.00 0.00 N ATOM 546 CA ILE A 36 -7.768 1.757 -11.115 1.00 0.00 C ATOM 547 C ILE A 36 -6.784 1.643 -12.272 1.00 0.00 C ATOM 548 O ILE A 36 -7.030 0.924 -13.240 1.00 0.00 O ATOM 549 CB ILE A 36 -8.558 3.069 -11.226 1.00 0.00 C ATOM 550 CG1 ILE A 36 -9.674 3.087 -10.163 1.00 0.00 C ATOM 551 CG2 ILE A 36 -9.181 3.181 -12.629 1.00 0.00 C ATOM 552 CD1 ILE A 36 -10.896 2.287 -10.646 1.00 0.00 C ATOM 0 H ILE A 36 -7.094 2.579 -9.308 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.458 0.915 -11.164 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.886 3.911 -11.062 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.302 2.664 -9.230 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -9.966 4.116 -9.952 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -9.741 4.113 -12.705 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.391 3.170 -13.380 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.853 2.339 -12.797 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.673 2.312 -9.881 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -11.279 2.728 -11.566 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.604 1.254 -10.833 1.00 0.00 H new ATOM 564 N ASN A 37 -5.674 2.362 -12.162 1.00 0.00 N ATOM 565 CA ASN A 37 -4.654 2.340 -13.203 1.00 0.00 C ATOM 566 C ASN A 37 -4.128 0.920 -13.382 1.00 0.00 C ATOM 567 O ASN A 37 -3.699 0.537 -14.469 1.00 0.00 O ATOM 568 CB ASN A 37 -3.505 3.278 -12.833 1.00 0.00 C ATOM 569 CG ASN A 37 -3.932 4.727 -13.036 1.00 0.00 C ATOM 570 OD1 ASN A 37 -4.891 4.999 -13.759 1.00 0.00 O ATOM 571 ND2 ASN A 37 -3.273 5.681 -12.437 1.00 0.00 N ATOM 0 H ASN A 37 -5.458 2.964 -11.368 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.097 2.678 -14.140 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.213 3.118 -11.795 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.632 3.058 -13.447 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.552 6.653 -12.567 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.479 5.454 -11.838 1.00 0.00 H new ATOM 578 N LEU A 38 -4.164 0.142 -12.303 1.00 0.00 N ATOM 579 CA LEU A 38 -3.688 -1.236 -12.350 1.00 0.00 C ATOM 580 C LEU A 38 -4.747 -2.146 -12.961 1.00 0.00 C ATOM 581 O LEU A 38 -4.571 -3.363 -13.023 1.00 0.00 O ATOM 582 CB LEU A 38 -3.351 -1.717 -10.936 1.00 0.00 C ATOM 583 CG LEU A 38 -2.038 -1.069 -10.474 1.00 0.00 C ATOM 584 CD1 LEU A 38 -1.905 -1.219 -8.955 1.00 0.00 C ATOM 585 CD2 LEU A 38 -0.833 -1.745 -11.164 1.00 0.00 C ATOM 0 H LEU A 38 -4.515 0.440 -11.393 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.792 -1.273 -12.970 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.158 -1.458 -10.250 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.258 -2.803 -10.922 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.051 -0.013 -10.743 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.973 -0.760 -8.624 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.746 -0.727 -8.466 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.901 -2.277 -8.693 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.091 -1.275 -10.826 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.815 -2.805 -10.909 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.923 -1.634 -12.245 1.00 0.00 H new ATOM 597 N GLY A 39 -5.844 -1.548 -13.411 1.00 0.00 N ATOM 598 CA GLY A 39 -6.922 -2.316 -14.018 1.00 0.00 C ATOM 599 C GLY A 39 -7.746 -3.025 -12.957 1.00 0.00 C ATOM 600 O GLY A 39 -8.398 -4.029 -13.240 1.00 0.00 O ATOM 0 H GLY A 39 -6.009 -0.542 -13.367 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.563 -1.654 -14.600 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.507 -3.048 -14.711 1.00 0.00 H new ATOM 604 N GLU A 40 -7.716 -2.499 -11.730 1.00 0.00 N ATOM 605 CA GLU A 40 -8.466 -3.095 -10.629 1.00 0.00 C ATOM 606 C GLU A 40 -9.508 -2.120 -10.111 1.00 0.00 C ATOM 607 O GLU A 40 -9.228 -0.935 -9.936 1.00 0.00 O ATOM 608 CB GLU A 40 -7.503 -3.469 -9.494 1.00 0.00 C ATOM 609 CG GLU A 40 -8.066 -4.656 -8.708 1.00 0.00 C ATOM 610 CD GLU A 40 -7.877 -5.941 -9.508 1.00 0.00 C ATOM 611 OE1 GLU A 40 -7.258 -5.878 -10.558 1.00 0.00 O ATOM 612 OE2 GLU A 40 -8.355 -6.970 -9.060 1.00 0.00 O ATOM 0 H GLU A 40 -7.183 -1.667 -11.478 1.00 0.00 H new ATOM 0 HA GLU A 40 -8.971 -3.991 -10.991 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.525 -3.723 -9.903 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.360 -2.616 -8.830 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.562 -4.739 -7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.124 -4.498 -8.501 1.00 0.00 H new ATOM 619 N LYS A 41 -10.715 -2.628 -9.869 1.00 0.00 N ATOM 620 CA LYS A 41 -11.808 -1.794 -9.369 1.00 0.00 C ATOM 621 C LYS A 41 -12.259 -2.264 -7.996 1.00 0.00 C ATOM 622 O LYS A 41 -12.963 -3.264 -7.872 1.00 0.00 O ATOM 623 CB LYS A 41 -12.992 -1.854 -10.337 1.00 0.00 C ATOM 624 CG LYS A 41 -14.170 -1.039 -9.777 1.00 0.00 C ATOM 625 CD LYS A 41 -13.778 0.439 -9.690 1.00 0.00 C ATOM 626 CE LYS A 41 -15.028 1.289 -9.512 1.00 0.00 C ATOM 627 NZ LYS A 41 -15.654 0.976 -8.197 1.00 0.00 N ATOM 0 H LYS A 41 -10.961 -3.608 -10.010 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.447 -0.769 -9.290 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -12.697 -1.461 -11.310 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.295 -2.890 -10.490 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -15.044 -1.157 -10.418 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.446 -1.411 -8.790 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.097 0.596 -8.854 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.248 0.739 -10.594 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.772 2.347 -9.563 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -15.733 1.092 -10.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -16.404 1.668 -7.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -16.063 0.020 -8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -14.932 1.022 -7.449 1.00 0.00 H new ATOM 641 N LEU A 42 -11.847 -1.534 -6.963 1.00 0.00 N ATOM 642 CA LEU A 42 -12.203 -1.878 -5.582 1.00 0.00 C ATOM 643 C LEU A 42 -13.174 -0.867 -5.021 1.00 0.00 C ATOM 644 O LEU A 42 -13.211 0.282 -5.454 1.00 0.00 O ATOM 645 CB LEU A 42 -10.943 -1.927 -4.710 1.00 0.00 C ATOM 646 CG LEU A 42 -9.889 -2.846 -5.360 1.00 0.00 C ATOM 647 CD1 LEU A 42 -10.519 -4.209 -5.703 1.00 0.00 C ATOM 648 CD2 LEU A 42 -9.313 -2.187 -6.637 1.00 0.00 C ATOM 0 H LEU A 42 -11.266 -0.700 -7.052 1.00 0.00 H new ATOM 0 HA LEU A 42 -12.677 -2.859 -5.581 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -10.536 -0.923 -4.587 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.193 -2.294 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 42 -9.075 -3.001 -4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.768 -4.852 -6.162 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -10.890 -4.678 -4.792 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.345 -4.063 -6.399 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.570 -2.848 -7.084 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -10.118 -2.011 -7.350 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.844 -1.238 -6.377 1.00 0.00 H new ATOM 660 N THR A 43 -13.973 -1.312 -4.060 1.00 0.00 N ATOM 661 CA THR A 43 -14.962 -0.442 -3.448 1.00 0.00 C ATOM 662 C THR A 43 -14.304 0.462 -2.409 1.00 0.00 C ATOM 663 O THR A 43 -13.272 0.117 -1.833 1.00 0.00 O ATOM 664 CB THR A 43 -16.064 -1.282 -2.780 1.00 0.00 C ATOM 665 OG1 THR A 43 -16.205 -2.513 -3.476 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.393 -0.522 -2.816 1.00 0.00 C ATOM 0 H THR A 43 -13.955 -2.263 -3.691 1.00 0.00 H new ATOM 0 HA THR A 43 -15.406 0.178 -4.226 1.00 0.00 H new ATOM 0 HB THR A 43 -15.790 -1.475 -1.743 1.00 0.00 H new ATOM 0 HG1 THR A 43 -16.906 -3.051 -3.051 1.00 0.00 H new ATOM 0 HG21 THR A 43 -18.169 -1.123 -2.341 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.287 0.422 -2.281 1.00 0.00 H new ATOM 0 HG23 THR A 43 -17.671 -0.323 -3.851 1.00 0.00 H new ATOM 674 N ASP A 44 -14.911 1.612 -2.175 1.00 0.00 N ATOM 675 CA ASP A 44 -14.380 2.563 -1.205 1.00 0.00 C ATOM 676 C ASP A 44 -14.069 1.862 0.114 1.00 0.00 C ATOM 677 O ASP A 44 -13.106 2.206 0.799 1.00 0.00 O ATOM 678 CB ASP A 44 -15.391 3.686 -0.959 1.00 0.00 C ATOM 679 CG ASP A 44 -16.716 3.098 -0.481 1.00 0.00 C ATOM 680 OD1 ASP A 44 -16.853 1.887 -0.520 1.00 0.00 O ATOM 681 OD2 ASP A 44 -17.574 3.870 -0.082 1.00 0.00 O ATOM 0 H ASP A 44 -15.768 1.912 -2.639 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.460 2.987 -1.609 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -15.002 4.381 -0.214 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -15.546 4.255 -1.876 1.00 0.00 H new ATOM 686 N GLU A 45 -14.891 0.879 0.462 1.00 0.00 N ATOM 687 CA GLU A 45 -14.694 0.138 1.703 1.00 0.00 C ATOM 688 C GLU A 45 -13.293 -0.466 1.747 1.00 0.00 C ATOM 689 O GLU A 45 -12.638 -0.459 2.789 1.00 0.00 O ATOM 690 CB GLU A 45 -15.738 -0.977 1.815 1.00 0.00 C ATOM 691 CG GLU A 45 -15.592 -1.683 3.166 1.00 0.00 C ATOM 692 CD GLU A 45 -16.651 -2.769 3.303 1.00 0.00 C ATOM 693 OE1 GLU A 45 -17.309 -3.057 2.316 1.00 0.00 O ATOM 694 OE2 GLU A 45 -16.790 -3.297 4.394 1.00 0.00 O ATOM 0 H GLU A 45 -15.693 0.578 -0.091 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.807 0.827 2.540 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.741 -0.561 1.717 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.609 -1.693 1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.597 -2.121 3.251 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.693 -0.961 3.976 1.00 0.00 H new ATOM 701 N GLU A 46 -12.840 -0.992 0.613 1.00 0.00 N ATOM 702 CA GLU A 46 -11.517 -1.599 0.540 1.00 0.00 C ATOM 703 C GLU A 46 -10.439 -0.555 0.844 1.00 0.00 C ATOM 704 O GLU A 46 -9.476 -0.815 1.558 1.00 0.00 O ATOM 705 CB GLU A 46 -11.292 -2.181 -0.857 1.00 0.00 C ATOM 706 CG GLU A 46 -12.302 -3.306 -1.113 1.00 0.00 C ATOM 707 CD GLU A 46 -12.037 -4.473 -0.169 1.00 0.00 C ATOM 708 OE1 GLU A 46 -10.925 -4.569 0.325 1.00 0.00 O ATOM 709 OE2 GLU A 46 -12.949 -5.252 0.048 1.00 0.00 O ATOM 0 H GLU A 46 -13.365 -1.010 -0.261 1.00 0.00 H new ATOM 0 HA GLU A 46 -11.454 -2.398 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -11.403 -1.400 -1.610 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.275 -2.564 -0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -13.316 -2.934 -0.968 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -12.230 -3.641 -2.148 1.00 0.00 H new ATOM 716 N VAL A 47 -10.603 0.630 0.292 1.00 0.00 N ATOM 717 CA VAL A 47 -9.636 1.693 0.515 1.00 0.00 C ATOM 718 C VAL A 47 -9.642 2.122 1.979 1.00 0.00 C ATOM 719 O VAL A 47 -8.589 2.359 2.575 1.00 0.00 O ATOM 720 CB VAL A 47 -9.964 2.896 -0.370 1.00 0.00 C ATOM 721 CG1 VAL A 47 -8.949 4.017 -0.118 1.00 0.00 C ATOM 722 CG2 VAL A 47 -9.912 2.476 -1.842 1.00 0.00 C ATOM 0 H VAL A 47 -11.387 0.883 -0.309 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.646 1.315 0.260 1.00 0.00 H new ATOM 0 HB VAL A 47 -10.964 3.258 -0.131 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.187 4.872 -0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.991 4.317 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.946 3.660 -0.353 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.146 3.333 -2.473 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.913 2.111 -2.081 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.640 1.685 -2.021 1.00 0.00 H new ATOM 732 N GLU A 48 -10.834 2.231 2.553 1.00 0.00 N ATOM 733 CA GLU A 48 -10.964 2.646 3.942 1.00 0.00 C ATOM 734 C GLU A 48 -10.380 1.607 4.891 1.00 0.00 C ATOM 735 O GLU A 48 -9.574 1.935 5.761 1.00 0.00 O ATOM 736 CB GLU A 48 -12.442 2.857 4.282 1.00 0.00 C ATOM 737 CG GLU A 48 -12.983 4.069 3.519 1.00 0.00 C ATOM 738 CD GLU A 48 -12.335 5.346 4.042 1.00 0.00 C ATOM 739 OE1 GLU A 48 -12.306 5.519 5.249 1.00 0.00 O ATOM 740 OE2 GLU A 48 -11.885 6.135 3.228 1.00 0.00 O ATOM 0 H GLU A 48 -11.718 2.039 2.081 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.411 3.577 4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.015 1.967 4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.559 3.009 5.355 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.780 3.959 2.454 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -14.065 4.128 3.633 1.00 0.00 H new ATOM 747 N GLN A 49 -10.792 0.356 4.717 1.00 0.00 N ATOM 748 CA GLN A 49 -10.305 -0.722 5.573 1.00 0.00 C ATOM 749 C GLN A 49 -8.776 -0.797 5.525 1.00 0.00 C ATOM 750 O GLN A 49 -8.118 -1.146 6.508 1.00 0.00 O ATOM 751 CB GLN A 49 -10.924 -2.063 5.137 1.00 0.00 C ATOM 752 CG GLN A 49 -10.054 -2.722 4.065 1.00 0.00 C ATOM 753 CD GLN A 49 -10.808 -3.833 3.373 1.00 0.00 C ATOM 754 OE1 GLN A 49 -10.147 -4.693 2.654 1.00 0.00 O flip ATOM 755 NE2 GLN A 49 -12.029 -3.918 3.484 1.00 0.00 N flip ATOM 0 H GLN A 49 -11.455 0.064 3.999 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.605 -0.515 6.600 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.018 -2.725 5.997 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -11.930 -1.899 4.750 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -9.743 -1.976 3.333 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -9.147 -3.120 4.520 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -12.538 -3.239 4.050 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -12.533 -4.668 3.010 1.00 0.00 H new ATOM 764 N MET A 50 -8.218 -0.485 4.365 1.00 0.00 N ATOM 765 CA MET A 50 -6.775 -0.532 4.204 1.00 0.00 C ATOM 766 C MET A 50 -6.104 0.615 4.951 1.00 0.00 C ATOM 767 O MET A 50 -5.070 0.427 5.596 1.00 0.00 O ATOM 768 CB MET A 50 -6.416 -0.441 2.719 1.00 0.00 C ATOM 769 CG MET A 50 -6.679 -1.786 2.044 1.00 0.00 C ATOM 770 SD MET A 50 -6.453 -1.618 0.253 1.00 0.00 S ATOM 771 CE MET A 50 -4.648 -1.475 0.251 1.00 0.00 C ATOM 0 H MET A 50 -8.735 -0.201 3.533 1.00 0.00 H new ATOM 0 HA MET A 50 -6.419 -1.476 4.617 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.006 0.340 2.239 1.00 0.00 H new ATOM 0 HB3 MET A 50 -5.368 -0.164 2.604 1.00 0.00 H new ATOM 0 HG2 MET A 50 -5.999 -2.542 2.438 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.692 -2.123 2.263 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.282 -1.504 -0.775 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.357 -0.532 0.714 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.217 -2.303 0.814 1.00 0.00 H new ATOM 781 N ILE A 51 -6.692 1.804 4.851 1.00 0.00 N ATOM 782 CA ILE A 51 -6.131 2.974 5.510 1.00 0.00 C ATOM 783 C ILE A 51 -6.209 2.854 7.026 1.00 0.00 C ATOM 784 O ILE A 51 -5.222 3.078 7.722 1.00 0.00 O ATOM 785 CB ILE A 51 -6.877 4.234 5.058 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.549 4.523 3.589 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.453 5.431 5.916 1.00 0.00 C ATOM 788 CD1 ILE A 51 -7.490 5.604 3.061 1.00 0.00 C ATOM 0 H ILE A 51 -7.548 1.980 4.325 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.080 3.043 5.228 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.949 4.072 5.172 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.513 4.849 3.494 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.653 3.614 2.996 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -6.988 6.322 5.588 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.688 5.231 6.961 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.380 5.593 5.810 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -7.257 5.810 2.016 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -8.521 5.260 3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.364 6.514 3.647 1.00 0.00 H new ATOM 800 N LYS A 52 -7.387 2.511 7.524 1.00 0.00 N ATOM 801 CA LYS A 52 -7.580 2.381 8.963 1.00 0.00 C ATOM 802 C LYS A 52 -6.665 1.300 9.520 1.00 0.00 C ATOM 803 O LYS A 52 -6.065 1.477 10.581 1.00 0.00 O ATOM 804 CB LYS A 52 -9.036 2.045 9.257 1.00 0.00 C ATOM 805 CG LYS A 52 -9.495 0.864 8.390 1.00 0.00 C ATOM 806 CD LYS A 52 -9.889 -0.334 9.262 1.00 0.00 C ATOM 807 CE LYS A 52 -11.248 -0.062 9.903 1.00 0.00 C ATOM 808 NZ LYS A 52 -11.611 -1.201 10.780 1.00 0.00 N ATOM 0 H LYS A 52 -8.216 2.319 6.962 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.330 3.327 9.444 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.154 1.798 10.312 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.664 2.914 9.061 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -10.343 1.167 7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.695 0.575 7.708 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.933 -1.240 8.658 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.137 -0.501 10.033 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.212 0.861 10.482 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -12.006 0.075 9.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -12.536 -1.020 11.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -11.660 -2.072 10.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.891 -1.311 11.523 1.00 0.00 H new ATOM 822 N GLU A 53 -6.553 0.180 8.800 1.00 0.00 N ATOM 823 CA GLU A 53 -5.691 -0.906 9.246 1.00 0.00 C ATOM 824 C GLU A 53 -4.249 -0.423 9.341 1.00 0.00 C ATOM 825 O GLU A 53 -3.597 -0.585 10.372 1.00 0.00 O ATOM 826 CB GLU A 53 -5.777 -2.070 8.248 1.00 0.00 C ATOM 827 CG GLU A 53 -7.057 -2.859 8.486 1.00 0.00 C ATOM 828 CD GLU A 53 -6.943 -3.654 9.782 1.00 0.00 C ATOM 829 OE1 GLU A 53 -5.825 -3.905 10.201 1.00 0.00 O ATOM 830 OE2 GLU A 53 -7.974 -4.005 10.335 1.00 0.00 O ATOM 0 H GLU A 53 -7.041 0.007 7.921 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.020 -1.241 10.230 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.759 -1.688 7.227 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.911 -2.722 8.360 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.908 -2.180 8.539 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.239 -3.534 7.650 1.00 0.00 H new ATOM 837 N ALA A 54 -3.762 0.174 8.260 1.00 0.00 N ATOM 838 CA ALA A 54 -2.394 0.678 8.235 1.00 0.00 C ATOM 839 C ALA A 54 -2.223 1.816 9.234 1.00 0.00 C ATOM 840 O ALA A 54 -1.212 1.892 9.927 1.00 0.00 O ATOM 841 CB ALA A 54 -2.039 1.179 6.833 1.00 0.00 C ATOM 0 H ALA A 54 -4.287 0.320 7.398 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.727 -0.140 8.508 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.015 1.553 6.829 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.129 0.359 6.120 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.719 1.982 6.551 1.00 0.00 H new ATOM 847 N ASP A 55 -3.214 2.694 9.296 1.00 0.00 N ATOM 848 CA ASP A 55 -3.163 3.829 10.210 1.00 0.00 C ATOM 849 C ASP A 55 -3.404 3.383 11.644 1.00 0.00 C ATOM 850 O ASP A 55 -4.423 2.764 11.949 1.00 0.00 O ATOM 851 CB ASP A 55 -4.228 4.862 9.829 1.00 0.00 C ATOM 852 CG ASP A 55 -3.810 5.600 8.566 1.00 0.00 C ATOM 853 OD1 ASP A 55 -2.685 5.410 8.145 1.00 0.00 O ATOM 854 OD2 ASP A 55 -4.618 6.349 8.044 1.00 0.00 O ATOM 0 H ASP A 55 -4.060 2.644 8.728 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.170 4.273 10.135 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.186 4.367 9.670 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.367 5.571 10.645 1.00 0.00 H new ATOM 859 N LEU A 56 -2.457 3.698 12.524 1.00 0.00 N ATOM 860 CA LEU A 56 -2.578 3.329 13.934 1.00 0.00 C ATOM 861 C LEU A 56 -3.165 4.474 14.735 1.00 0.00 C ATOM 862 O LEU A 56 -3.480 4.315 15.911 1.00 0.00 O ATOM 863 CB LEU A 56 -1.199 2.962 14.499 1.00 0.00 C ATOM 864 CG LEU A 56 -0.828 1.535 14.067 1.00 0.00 C ATOM 865 CD1 LEU A 56 -1.777 0.509 14.733 1.00 0.00 C ATOM 866 CD2 LEU A 56 -0.932 1.427 12.539 1.00 0.00 C ATOM 0 H LEU A 56 -1.603 4.204 12.289 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.243 2.469 14.010 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.449 3.668 14.142 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.210 3.032 15.587 1.00 0.00 H new ATOM 0 HG LEU A 56 0.193 1.318 14.381 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.503 -0.498 14.418 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.693 0.586 15.817 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.804 0.716 14.433 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.670 0.416 12.227 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.952 1.650 12.227 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.248 2.138 12.077 1.00 0.00 H new ATOM 878 N ASP A 57 -3.316 5.626 14.090 1.00 0.00 N ATOM 879 CA ASP A 57 -3.874 6.805 14.750 1.00 0.00 C ATOM 880 C ASP A 57 -5.089 7.320 13.991 1.00 0.00 C ATOM 881 O ASP A 57 -5.645 8.366 14.331 1.00 0.00 O ATOM 882 CB ASP A 57 -2.812 7.900 14.823 1.00 0.00 C ATOM 883 CG ASP A 57 -2.273 8.210 13.425 1.00 0.00 C ATOM 884 OD1 ASP A 57 -2.470 7.398 12.525 1.00 0.00 O ATOM 885 OD2 ASP A 57 -1.665 9.255 13.273 1.00 0.00 O ATOM 0 H ASP A 57 -3.061 5.770 13.113 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.185 6.527 15.757 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.238 8.801 15.264 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.996 7.582 15.473 1.00 0.00 H new ATOM 890 N GLY A 58 -5.498 6.585 12.961 1.00 0.00 N ATOM 891 CA GLY A 58 -6.652 6.984 12.161 1.00 0.00 C ATOM 892 C GLY A 58 -6.600 8.475 11.849 1.00 0.00 C ATOM 893 O GLY A 58 -7.518 9.221 12.186 1.00 0.00 O ATOM 0 H GLY A 58 -5.052 5.717 12.662 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.672 6.413 11.233 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.571 6.751 12.698 1.00 0.00 H new ATOM 897 N ASP A 59 -5.516 8.904 11.206 1.00 0.00 N ATOM 898 CA ASP A 59 -5.350 10.312 10.856 1.00 0.00 C ATOM 899 C ASP A 59 -5.963 10.606 9.495 1.00 0.00 C ATOM 900 O ASP A 59 -5.992 11.753 9.051 1.00 0.00 O ATOM 901 CB ASP A 59 -3.863 10.670 10.838 1.00 0.00 C ATOM 902 CG ASP A 59 -3.096 9.656 9.998 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.741 8.892 9.301 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.878 9.651 10.068 1.00 0.00 O ATOM 0 H ASP A 59 -4.745 8.301 10.919 1.00 0.00 H new ATOM 0 HA ASP A 59 -5.862 10.916 11.605 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.726 11.671 10.430 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.471 10.684 11.855 1.00 0.00 H new ATOM 909 N GLY A 60 -6.462 9.564 8.834 1.00 0.00 N ATOM 910 CA GLY A 60 -7.082 9.724 7.522 1.00 0.00 C ATOM 911 C GLY A 60 -6.059 9.537 6.411 1.00 0.00 C ATOM 912 O GLY A 60 -6.405 9.516 5.233 1.00 0.00 O ATOM 0 H GLY A 60 -6.449 8.606 9.183 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.888 8.999 7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.531 10.714 7.446 1.00 0.00 H new ATOM 916 N GLN A 61 -4.792 9.401 6.795 1.00 0.00 N ATOM 917 CA GLN A 61 -3.715 9.217 5.822 1.00 0.00 C ATOM 918 C GLN A 61 -2.729 8.167 6.313 1.00 0.00 C ATOM 919 O GLN A 61 -2.688 7.834 7.504 1.00 0.00 O ATOM 920 CB GLN A 61 -2.986 10.542 5.596 1.00 0.00 C ATOM 921 CG GLN A 61 -2.374 11.024 6.913 1.00 0.00 C ATOM 922 CD GLN A 61 -1.715 12.385 6.716 1.00 0.00 C ATOM 923 OE1 GLN A 61 -0.623 12.670 7.370 1.00 0.00 O flip ATOM 924 NE2 GLN A 61 -2.208 13.208 5.944 1.00 0.00 N flip ATOM 0 H GLN A 61 -4.486 9.414 7.768 1.00 0.00 H new ATOM 0 HA GLN A 61 -4.150 8.879 4.882 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.205 10.416 4.846 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -3.680 11.289 5.211 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.147 11.093 7.679 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.638 10.302 7.267 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -3.062 12.981 5.434 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -1.762 14.116 5.814 1.00 0.00 H new ATOM 933 N VAL A 62 -1.927 7.640 5.388 1.00 0.00 N ATOM 934 CA VAL A 62 -0.936 6.622 5.730 1.00 0.00 C ATOM 935 C VAL A 62 0.473 7.180 5.587 1.00 0.00 C ATOM 936 O VAL A 62 0.823 7.761 4.558 1.00 0.00 O ATOM 937 CB VAL A 62 -1.105 5.407 4.813 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.427 4.188 5.444 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.594 5.118 4.614 1.00 0.00 C ATOM 0 H VAL A 62 -1.944 7.900 4.402 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.089 6.320 6.766 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.645 5.617 3.848 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.549 3.325 4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.635 4.393 5.581 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.884 3.978 6.411 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.713 4.253 3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.057 4.911 5.579 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.075 5.984 4.160 1.00 0.00 H new ATOM 949 N ASN A 63 1.276 6.998 6.631 1.00 0.00 N ATOM 950 CA ASN A 63 2.652 7.485 6.624 1.00 0.00 C ATOM 951 C ASN A 63 3.581 6.442 6.013 1.00 0.00 C ATOM 952 O ASN A 63 3.272 5.249 6.007 1.00 0.00 O ATOM 953 CB ASN A 63 3.103 7.803 8.051 1.00 0.00 C ATOM 954 CG ASN A 63 2.150 8.809 8.686 1.00 0.00 C ATOM 955 OD1 ASN A 63 1.246 9.314 8.023 1.00 0.00 O ATOM 956 ND2 ASN A 63 2.300 9.135 9.941 1.00 0.00 N ATOM 0 H ASN A 63 1.000 6.520 7.488 1.00 0.00 H new ATOM 0 HA ASN A 63 2.695 8.393 6.022 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.130 6.889 8.645 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.116 8.206 8.040 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.667 9.809 10.372 1.00 0.00 H new ATOM 0 HD22 ASN A 63 3.050 8.716 10.491 1.00 0.00 H new ATOM 963 N TYR A 64 4.718 6.897 5.500 1.00 0.00 N ATOM 964 CA TYR A 64 5.678 5.993 4.883 1.00 0.00 C ATOM 965 C TYR A 64 6.007 4.843 5.830 1.00 0.00 C ATOM 966 O TYR A 64 6.050 3.687 5.418 1.00 0.00 O ATOM 967 CB TYR A 64 6.963 6.757 4.540 1.00 0.00 C ATOM 968 CG TYR A 64 8.007 5.791 4.028 1.00 0.00 C ATOM 969 CD1 TYR A 64 8.007 5.406 2.684 1.00 0.00 C ATOM 970 CD2 TYR A 64 8.973 5.278 4.904 1.00 0.00 C ATOM 971 CE1 TYR A 64 8.971 4.506 2.213 1.00 0.00 C ATOM 972 CE2 TYR A 64 9.937 4.380 4.433 1.00 0.00 C ATOM 973 CZ TYR A 64 9.937 3.995 3.088 1.00 0.00 C ATOM 974 OH TYR A 64 10.886 3.108 2.624 1.00 0.00 O ATOM 0 H TYR A 64 4.995 7.879 5.499 1.00 0.00 H new ATOM 0 HA TYR A 64 5.240 5.587 3.971 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.756 7.517 3.787 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.336 7.276 5.423 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.263 5.803 2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 64 8.973 5.576 5.942 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.969 4.206 1.175 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.681 3.984 5.108 1.00 0.00 H new ATOM 0 HH TYR A 64 11.481 2.852 3.359 1.00 0.00 H new ATOM 984 N GLU A 65 6.238 5.167 7.095 1.00 0.00 N ATOM 985 CA GLU A 65 6.570 4.145 8.083 1.00 0.00 C ATOM 986 C GLU A 65 5.445 3.119 8.185 1.00 0.00 C ATOM 987 O GLU A 65 5.690 1.912 8.272 1.00 0.00 O ATOM 988 CB GLU A 65 6.785 4.801 9.448 1.00 0.00 C ATOM 989 CG GLU A 65 7.875 5.862 9.332 1.00 0.00 C ATOM 990 CD GLU A 65 8.086 6.549 10.678 1.00 0.00 C ATOM 991 OE1 GLU A 65 7.405 6.178 11.621 1.00 0.00 O ATOM 992 OE2 GLU A 65 8.923 7.434 10.749 1.00 0.00 O ATOM 0 H GLU A 65 6.203 6.119 7.460 1.00 0.00 H new ATOM 0 HA GLU A 65 7.483 3.639 7.770 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.857 5.254 9.797 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.070 4.050 10.184 1.00 0.00 H new ATOM 0 HG2 GLU A 65 8.806 5.403 9.000 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.597 6.599 8.579 1.00 0.00 H new ATOM 999 N GLU A 66 4.210 3.610 8.171 1.00 0.00 N ATOM 1000 CA GLU A 66 3.048 2.729 8.258 1.00 0.00 C ATOM 1001 C GLU A 66 2.971 1.825 7.029 1.00 0.00 C ATOM 1002 O GLU A 66 2.586 0.660 7.112 1.00 0.00 O ATOM 1003 CB GLU A 66 1.763 3.555 8.373 1.00 0.00 C ATOM 1004 CG GLU A 66 1.732 4.271 9.723 1.00 0.00 C ATOM 1005 CD GLU A 66 0.489 5.158 9.819 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -0.283 5.172 8.874 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.327 5.811 10.836 1.00 0.00 O ATOM 0 H GLU A 66 3.988 4.603 8.101 1.00 0.00 H new ATOM 0 HA GLU A 66 3.154 2.108 9.148 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.713 4.283 7.563 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.892 2.907 8.274 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.730 3.540 10.531 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.630 4.876 9.843 1.00 0.00 H new ATOM 1014 N PHE A 67 3.332 2.367 5.881 1.00 0.00 N ATOM 1015 CA PHE A 67 3.304 1.590 4.651 1.00 0.00 C ATOM 1016 C PHE A 67 4.342 0.472 4.685 1.00 0.00 C ATOM 1017 O PHE A 67 4.037 -0.675 4.375 1.00 0.00 O ATOM 1018 CB PHE A 67 3.584 2.501 3.454 1.00 0.00 C ATOM 1019 CG PHE A 67 3.650 1.674 2.189 1.00 0.00 C ATOM 1020 CD1 PHE A 67 2.472 1.244 1.569 1.00 0.00 C ATOM 1021 CD2 PHE A 67 4.895 1.339 1.638 1.00 0.00 C ATOM 1022 CE1 PHE A 67 2.536 0.479 0.399 1.00 0.00 C ATOM 1023 CE2 PHE A 67 4.957 0.572 0.468 1.00 0.00 C ATOM 1024 CZ PHE A 67 3.777 0.142 -0.152 1.00 0.00 C ATOM 0 H PHE A 67 3.645 3.332 5.772 1.00 0.00 H new ATOM 0 HA PHE A 67 2.314 1.145 4.555 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.801 3.254 3.367 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.524 3.033 3.602 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.513 1.502 1.993 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.805 1.672 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 67 1.626 0.148 -0.079 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.915 0.312 0.043 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.825 -0.449 -1.055 1.00 0.00 H new ATOM 1034 N VAL A 68 5.567 0.817 5.058 1.00 0.00 N ATOM 1035 CA VAL A 68 6.640 -0.171 5.098 1.00 0.00 C ATOM 1036 C VAL A 68 6.306 -1.317 6.050 1.00 0.00 C ATOM 1037 O VAL A 68 6.319 -2.494 5.661 1.00 0.00 O ATOM 1038 CB VAL A 68 7.937 0.505 5.564 1.00 0.00 C ATOM 1039 CG1 VAL A 68 9.027 -0.551 5.760 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.401 1.520 4.516 1.00 0.00 C ATOM 0 H VAL A 68 5.842 1.760 5.334 1.00 0.00 H new ATOM 0 HA VAL A 68 6.762 -0.580 4.095 1.00 0.00 H new ATOM 0 HB VAL A 68 7.750 1.018 6.507 1.00 0.00 H new ATOM 0 HG11 VAL A 68 9.946 -0.068 6.091 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.705 -1.271 6.512 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.207 -1.067 4.817 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.322 1.996 4.853 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.582 1.009 3.570 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.630 2.278 4.378 1.00 0.00 H new ATOM 1050 N LYS A 69 6.014 -0.975 7.298 1.00 0.00 N ATOM 1051 CA LYS A 69 5.696 -1.994 8.290 1.00 0.00 C ATOM 1052 C LYS A 69 4.530 -2.853 7.818 1.00 0.00 C ATOM 1053 O LYS A 69 4.509 -4.065 8.035 1.00 0.00 O ATOM 1054 CB LYS A 69 5.361 -1.321 9.633 1.00 0.00 C ATOM 1055 CG LYS A 69 3.901 -0.865 9.648 1.00 0.00 C ATOM 1056 CD LYS A 69 3.618 -0.058 10.902 1.00 0.00 C ATOM 1057 CE LYS A 69 2.112 0.218 10.990 1.00 0.00 C ATOM 1058 NZ LYS A 69 1.872 1.320 11.960 1.00 0.00 N ATOM 0 H LYS A 69 5.991 -0.016 7.644 1.00 0.00 H new ATOM 0 HA LYS A 69 6.562 -2.642 8.424 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.540 -2.018 10.452 1.00 0.00 H new ATOM 0 HB3 LYS A 69 6.018 -0.466 9.793 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.691 -0.263 8.764 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.241 -1.732 9.607 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.953 -0.604 11.784 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.172 0.881 10.879 1.00 0.00 H new ATOM 0 HE2 LYS A 69 1.722 0.490 10.009 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.583 -0.682 11.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 1.556 0.921 12.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.753 1.853 12.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 1.139 1.957 11.587 1.00 0.00 H new ATOM 1072 N MET A 70 3.551 -2.211 7.186 1.00 0.00 N ATOM 1073 CA MET A 70 2.382 -2.929 6.704 1.00 0.00 C ATOM 1074 C MET A 70 2.766 -3.916 5.613 1.00 0.00 C ATOM 1075 O MET A 70 2.296 -5.049 5.600 1.00 0.00 O ATOM 1076 CB MET A 70 1.353 -1.931 6.165 1.00 0.00 C ATOM 1077 CG MET A 70 0.534 -1.334 7.315 1.00 0.00 C ATOM 1078 SD MET A 70 -0.477 -2.623 8.092 1.00 0.00 S ATOM 1079 CE MET A 70 -1.499 -3.018 6.656 1.00 0.00 C ATOM 0 H MET A 70 3.546 -1.208 6.999 1.00 0.00 H new ATOM 0 HA MET A 70 1.949 -3.487 7.534 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.860 -1.135 5.620 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.690 -2.429 5.458 1.00 0.00 H new ATOM 0 HG2 MET A 70 1.200 -0.888 8.054 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.106 -0.535 6.940 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.481 -3.355 6.990 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.612 -2.130 6.034 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.022 -3.808 6.076 1.00 0.00 H new ATOM 1089 N MET A 71 3.623 -3.477 4.706 1.00 0.00 N ATOM 1090 CA MET A 71 4.065 -4.328 3.612 1.00 0.00 C ATOM 1091 C MET A 71 4.781 -5.554 4.157 1.00 0.00 C ATOM 1092 O MET A 71 4.758 -6.621 3.542 1.00 0.00 O ATOM 1093 CB MET A 71 4.997 -3.550 2.683 1.00 0.00 C ATOM 1094 CG MET A 71 4.186 -2.529 1.881 1.00 0.00 C ATOM 1095 SD MET A 71 3.132 -3.383 0.681 1.00 0.00 S ATOM 1096 CE MET A 71 4.377 -3.602 -0.613 1.00 0.00 C ATOM 0 H MET A 71 4.026 -2.540 4.705 1.00 0.00 H new ATOM 0 HA MET A 71 3.191 -4.652 3.046 1.00 0.00 H new ATOM 0 HB2 MET A 71 5.766 -3.042 3.265 1.00 0.00 H new ATOM 0 HB3 MET A 71 5.509 -4.235 2.007 1.00 0.00 H new ATOM 0 HG2 MET A 71 3.573 -1.929 2.554 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.858 -1.843 1.365 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.887 -3.886 -1.545 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.919 -2.668 -0.758 1.00 0.00 H new ATOM 0 HE3 MET A 71 5.075 -4.385 -0.317 1.00 0.00 H new ATOM 1106 N MET A 72 5.417 -5.395 5.313 1.00 0.00 N ATOM 1107 CA MET A 72 6.128 -6.510 5.936 1.00 0.00 C ATOM 1108 C MET A 72 5.160 -7.423 6.686 1.00 0.00 C ATOM 1109 O MET A 72 5.126 -8.631 6.454 1.00 0.00 O ATOM 1110 CB MET A 72 7.179 -5.975 6.906 1.00 0.00 C ATOM 1111 CG MET A 72 8.346 -5.391 6.113 1.00 0.00 C ATOM 1112 SD MET A 72 9.577 -4.720 7.257 1.00 0.00 S ATOM 1113 CE MET A 72 10.608 -3.895 6.020 1.00 0.00 C ATOM 0 H MET A 72 5.456 -4.518 5.833 1.00 0.00 H new ATOM 0 HA MET A 72 6.613 -7.089 5.150 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.742 -5.211 7.548 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.531 -6.775 7.557 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.797 -6.162 5.488 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.989 -4.607 5.445 1.00 0.00 H new ATOM 0 HE1 MET A 72 11.384 -3.316 6.521 1.00 0.00 H new ATOM 0 HE2 MET A 72 11.071 -4.642 5.376 1.00 0.00 H new ATOM 0 HE3 MET A 72 9.991 -3.229 5.418 1.00 0.00 H new ATOM 1123 N THR A 73 4.377 -6.839 7.591 1.00 0.00 N ATOM 1124 CA THR A 73 3.420 -7.611 8.376 1.00 0.00 C ATOM 1125 C THR A 73 2.614 -8.541 7.477 1.00 0.00 C ATOM 1126 O THR A 73 2.163 -9.601 7.911 1.00 0.00 O ATOM 1127 CB THR A 73 2.469 -6.667 9.118 1.00 0.00 C ATOM 1128 OG1 THR A 73 3.202 -5.917 10.077 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.379 -7.482 9.818 1.00 0.00 C ATOM 0 H THR A 73 4.387 -5.840 7.797 1.00 0.00 H new ATOM 0 HA THR A 73 3.974 -8.211 9.098 1.00 0.00 H new ATOM 0 HB THR A 73 2.003 -5.985 8.407 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.727 -5.226 9.621 1.00 0.00 H new ATOM 0 HG21 THR A 73 0.703 -6.809 10.345 1.00 0.00 H new ATOM 0 HG22 THR A 73 0.818 -8.052 9.077 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.838 -8.167 10.531 1.00 0.00 H new ATOM 1137 N VAL A 74 2.449 -8.144 6.225 1.00 0.00 N ATOM 1138 CA VAL A 74 1.707 -8.956 5.272 1.00 0.00 C ATOM 1139 C VAL A 74 2.326 -10.339 5.145 1.00 0.00 C ATOM 1140 O VAL A 74 1.742 -11.224 4.520 1.00 0.00 O ATOM 1141 CB VAL A 74 1.678 -8.267 3.901 1.00 0.00 C ATOM 1142 CG1 VAL A 74 1.198 -9.260 2.828 1.00 0.00 C ATOM 1143 CG2 VAL A 74 0.720 -7.062 3.957 1.00 0.00 C ATOM 0 H VAL A 74 2.816 -7.271 5.846 1.00 0.00 H new ATOM 0 HA VAL A 74 0.686 -9.067 5.638 1.00 0.00 H new ATOM 0 HB VAL A 74 2.681 -7.925 3.646 1.00 0.00 H new ATOM 0 HG11 VAL A 74 1.179 -8.765 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 74 1.878 -10.111 2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 74 0.196 -9.608 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 74 0.697 -6.570 2.985 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -0.282 -7.405 4.214 1.00 0.00 H new ATOM 0 HG23 VAL A 74 1.066 -6.357 4.712 1.00 0.00 H new ATOM 1205 N GLY A 80 -4.555 -6.984 6.357 1.00 0.00 N ATOM 1206 CA GLY A 80 -5.936 -6.712 5.960 1.00 0.00 C ATOM 1207 C GLY A 80 -6.294 -7.486 4.699 1.00 0.00 C ATOM 1208 O GLY A 80 -5.483 -8.249 4.175 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.613 -6.989 6.768 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.067 -5.644 5.787 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.513 -7.283 4.214 1.00 0.00 N ATOM 1213 CA ASN A 81 -7.970 -7.961 3.005 1.00 0.00 C ATOM 1214 C ASN A 81 -7.548 -7.187 1.755 1.00 0.00 C ATOM 1215 O ASN A 81 -7.219 -7.771 0.719 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.497 -8.097 3.033 1.00 0.00 C ATOM 1217 CG ASN A 81 -9.975 -8.868 1.807 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.214 -9.062 0.861 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -11.196 -9.324 1.769 1.00 0.00 N ATOM 0 H ASN A 81 -8.200 -6.658 4.636 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.514 -8.950 2.972 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -9.808 -8.613 3.941 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -9.958 -7.109 3.054 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -11.521 -9.843 0.953 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -11.826 -9.162 2.555 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.534 -5.864 1.865 1.00 0.00 N ATOM 1227 CA GLY A 82 -7.140 -5.022 0.741 1.00 0.00 C ATOM 1228 C GLY A 82 -5.636 -5.080 0.500 1.00 0.00 C ATOM 1229 O GLY A 82 -5.183 -5.223 -0.635 1.00 0.00 O ATOM 0 H GLY A 82 -7.788 -5.355 2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.666 -5.343 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.439 -3.992 0.934 1.00 0.00 H new ATOM 1233 N TRP A 83 -4.865 -4.967 1.580 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.412 -5.010 1.474 1.00 0.00 C ATOM 1235 C TRP A 83 -2.980 -6.334 0.854 1.00 0.00 C ATOM 1236 O TRP A 83 -2.082 -6.373 0.016 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.783 -4.843 2.859 1.00 0.00 C ATOM 1238 CG TRP A 83 -3.078 -3.471 3.375 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -3.948 -3.181 4.375 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.527 -2.194 2.934 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -3.956 -1.813 4.578 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -3.099 -1.160 3.713 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.593 -1.836 1.944 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -2.758 0.181 3.517 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -1.248 -0.489 1.744 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -1.830 0.516 2.529 1.00 0.00 C ATOM 0 H TRP A 83 -5.220 -4.846 2.529 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.074 -4.194 0.835 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.178 -5.594 3.543 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.706 -4.999 2.803 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.538 -3.901 4.923 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -4.526 -1.343 5.281 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -1.138 -2.602 1.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.209 0.952 4.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.530 -0.226 0.981 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.561 1.550 2.370 1.00 0.00 H new ATOM 1257 N SER A 84 -3.632 -7.416 1.271 1.00 0.00 N ATOM 1258 CA SER A 84 -3.314 -8.741 0.747 1.00 0.00 C ATOM 1259 C SER A 84 -3.605 -8.792 -0.753 1.00 0.00 C ATOM 1260 O SER A 84 -2.842 -9.376 -1.531 1.00 0.00 O ATOM 1261 CB SER A 84 -4.143 -9.804 1.468 1.00 0.00 C ATOM 1262 OG SER A 84 -3.792 -11.089 0.972 1.00 0.00 O ATOM 0 H SER A 84 -4.379 -7.402 1.966 1.00 0.00 H new ATOM 0 HA SER A 84 -2.256 -8.940 0.915 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.964 -9.755 2.542 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.206 -9.620 1.313 1.00 0.00 H new ATOM 0 HG SER A 84 -4.321 -11.773 1.433 1.00 0.00 H new ATOM 1268 N ARG A 85 -4.705 -8.151 -1.157 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.067 -8.115 -2.571 1.00 0.00 C ATOM 1270 C ARG A 85 -4.005 -7.385 -3.385 1.00 0.00 C ATOM 1271 O ARG A 85 -3.635 -7.824 -4.475 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.424 -7.426 -2.743 1.00 0.00 C ATOM 1273 CG ARG A 85 -7.540 -8.385 -2.331 1.00 0.00 C ATOM 1274 CD ARG A 85 -8.880 -7.652 -2.373 1.00 0.00 C ATOM 1275 NE ARG A 85 -9.967 -8.574 -2.066 1.00 0.00 N ATOM 1276 CZ ARG A 85 -10.521 -9.321 -3.016 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -10.094 -9.235 -4.247 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -11.494 -10.139 -2.720 1.00 0.00 N ATOM 0 H ARG A 85 -5.348 -7.659 -0.536 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.133 -9.140 -2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -6.464 -6.522 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.559 -7.119 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -7.562 -9.244 -3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -7.354 -8.768 -1.328 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -8.876 -6.831 -1.656 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -9.033 -7.214 -3.359 1.00 0.00 H new ATOM 0 HE ARG A 85 -10.308 -8.647 -1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -9.335 -8.595 -4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -10.519 -9.808 -4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -11.830 -10.205 -1.759 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -11.919 -10.712 -3.449 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.518 -6.274 -2.852 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.494 -5.502 -3.540 1.00 0.00 C ATOM 1294 C LEU A 86 -1.159 -6.239 -3.519 1.00 0.00 C ATOM 1295 O LEU A 86 -0.457 -6.298 -4.523 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.338 -4.127 -2.881 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.237 -3.326 -3.591 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -1.603 -3.126 -5.073 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -1.083 -1.964 -2.910 1.00 0.00 C ATOM 0 H LEU A 86 -3.812 -5.890 -1.954 1.00 0.00 H new ATOM 0 HA LEU A 86 -2.803 -5.370 -4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.282 -3.583 -2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.090 -4.246 -1.826 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.297 -3.874 -3.530 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -0.816 -2.557 -5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -1.707 -4.097 -5.556 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -2.545 -2.582 -5.145 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -0.302 -1.393 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -2.025 -1.419 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -0.812 -2.109 -1.864 1.00 0.00 H new ATOM 1311 N ARG A 87 -0.820 -6.788 -2.361 1.00 0.00 N ATOM 1312 CA ARG A 87 0.439 -7.505 -2.203 1.00 0.00 C ATOM 1313 C ARG A 87 0.432 -8.784 -3.021 1.00 0.00 C ATOM 1314 O ARG A 87 1.478 -9.390 -3.247 1.00 0.00 O ATOM 1315 CB ARG A 87 0.677 -7.820 -0.713 1.00 0.00 C ATOM 1316 CG ARG A 87 1.569 -6.730 -0.082 1.00 0.00 C ATOM 1317 CD ARG A 87 3.056 -7.020 -0.369 1.00 0.00 C ATOM 1318 NE ARG A 87 3.452 -6.404 -1.630 1.00 0.00 N ATOM 1319 CZ ARG A 87 4.725 -6.362 -1.995 1.00 0.00 C ATOM 1320 NH1 ARG A 87 5.638 -6.880 -1.222 1.00 0.00 N ATOM 1321 NH2 ARG A 87 5.065 -5.807 -3.124 1.00 0.00 N ATOM 0 H ARG A 87 -1.396 -6.751 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 87 1.251 -6.874 -2.566 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.276 -7.872 -0.187 1.00 0.00 H new ATOM 0 HB3 ARG A 87 1.152 -8.796 -0.610 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.299 -5.753 -0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.401 -6.691 0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.673 -6.634 0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 87 3.223 -8.096 -0.413 1.00 0.00 H new ATOM 0 HE ARG A 87 2.740 -6.000 -2.239 1.00 0.00 H new ATOM 0 HH11 ARG A 87 5.371 -7.316 -0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 87 6.619 -6.849 -1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 87 4.350 -5.403 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 87 6.046 -5.776 -3.402 1.00 0.00 H new ATOM 1335 N ARG A 88 -0.750 -9.188 -3.459 1.00 0.00 N ATOM 1336 CA ARG A 88 -0.877 -10.397 -4.261 1.00 0.00 C ATOM 1337 C ARG A 88 -0.660 -10.081 -5.741 1.00 0.00 C ATOM 1338 O ARG A 88 -0.026 -10.852 -6.462 1.00 0.00 O ATOM 1339 CB ARG A 88 -2.264 -11.004 -4.064 1.00 0.00 C ATOM 1340 CG ARG A 88 -2.349 -12.331 -4.819 1.00 0.00 C ATOM 1341 CD ARG A 88 -3.740 -12.936 -4.632 1.00 0.00 C ATOM 1342 NE ARG A 88 -3.923 -13.361 -3.248 1.00 0.00 N ATOM 1343 CZ ARG A 88 -5.052 -13.942 -2.855 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -6.016 -14.143 -3.711 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -5.195 -14.316 -1.612 1.00 0.00 N ATOM 0 H ARG A 88 -1.628 -8.703 -3.276 1.00 0.00 H new ATOM 0 HA ARG A 88 -0.119 -11.111 -3.939 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -2.456 -11.164 -3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.029 -10.317 -4.426 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -2.149 -12.172 -5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -1.589 -13.020 -4.451 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -4.502 -12.204 -4.899 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -3.867 -13.787 -5.301 1.00 0.00 H new ATOM 0 HE ARG A 88 -3.174 -13.210 -2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -5.904 -13.854 -4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -6.882 -14.589 -3.408 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -4.440 -14.162 -0.943 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -6.061 -14.762 -1.310 1.00 0.00 H new