USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 435 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 44 ASN :FLIP amide:sc= 0.00121 F(o=-4.1,f=-1.4) USER MOD Set 1.2: A 45 ASN : amide:sc= -1.36 K(o=-1.4,f=-1.9) USER MOD Single : A 10 SER OG : rot 180:sc= 0.456 USER MOD Single : A 16 CYS SG : rot -36:sc= -4.69! USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.112) USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -0.0561 (180deg=-0.498) USER MOD Single : A 27 HIS : no HD1:sc= -0.0605 X(o=-0.061,f=-0.068) USER MOD Single : A 31 SER OG : rot 180:sc= -0.16 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -159:sc= -0.0911 (180deg=-0.623) USER MOD Single : A 42 MET CE :methyl -172:sc= -0.0479 (180deg=-0.121) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.265) USER MOD Single : A 52 GLN : amide:sc= -1.41 X(o=-1.4,f=-1.8) USER MOD Single : A 54 TYR OH : rot -56:sc= 0.0248 USER MOD Single : A 56 LYS NZ :NH3+ -155:sc= -0.0952 (180deg=-0.642) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -167:sc=-0.00329 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 1.043 0.185 0.930 1.00 0.00 N ATOM 86 CA PRO A 8 1.735 1.492 1.206 1.00 0.00 C ATOM 87 C PRO A 8 0.987 2.763 0.698 1.00 0.00 C ATOM 88 O PRO A 8 0.041 2.641 -0.055 1.00 0.00 O ATOM 89 CB PRO A 8 3.130 1.294 0.555 1.00 0.00 C ATOM 90 CG PRO A 8 2.855 0.177 -0.491 1.00 0.00 C ATOM 91 CD PRO A 8 1.992 -0.771 0.302 1.00 0.00 C ATOM 0 HA PRO A 8 1.782 1.701 2.275 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.493 2.209 0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.880 0.991 1.286 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.341 0.559 -1.373 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.774 -0.296 -0.837 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.487 -1.500 -0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.564 -1.333 1.041 1.00 0.00 H new ATOM 99 N PRO A 9 1.424 3.937 1.120 1.00 0.00 N ATOM 100 CA PRO A 9 0.919 5.259 0.615 1.00 0.00 C ATOM 101 C PRO A 9 1.064 5.451 -0.911 1.00 0.00 C ATOM 102 O PRO A 9 1.463 4.545 -1.617 1.00 0.00 O ATOM 103 CB PRO A 9 1.715 6.291 1.431 1.00 0.00 C ATOM 104 CG PRO A 9 3.022 5.522 1.732 1.00 0.00 C ATOM 105 CD PRO A 9 2.489 4.146 2.144 1.00 0.00 C ATOM 0 HA PRO A 9 -0.158 5.355 0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.900 7.204 0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.193 6.581 2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.672 5.464 0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.599 5.992 2.528 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.259 3.376 2.102 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.092 4.144 3.159 1.00 0.00 H new ATOM 113 N SER A 10 0.734 6.639 -1.365 1.00 0.00 N ATOM 114 CA SER A 10 0.817 6.980 -2.824 1.00 0.00 C ATOM 115 C SER A 10 1.782 8.137 -3.150 1.00 0.00 C ATOM 116 O SER A 10 2.374 8.141 -4.211 1.00 0.00 O ATOM 117 CB SER A 10 -0.603 7.338 -3.325 1.00 0.00 C ATOM 118 OG SER A 10 -0.985 8.484 -2.579 1.00 0.00 O ATOM 0 H SER A 10 0.404 7.402 -0.774 1.00 0.00 H new ATOM 0 HA SER A 10 1.220 6.104 -3.332 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.602 7.547 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.297 6.513 -3.162 1.00 0.00 H new ATOM 0 HG SER A 10 -1.883 8.767 -2.851 1.00 0.00 H new ATOM 124 N ALA A 11 1.887 9.050 -2.213 1.00 0.00 N ATOM 125 CA ALA A 11 2.739 10.295 -2.260 1.00 0.00 C ATOM 126 C ALA A 11 1.709 11.349 -1.860 1.00 0.00 C ATOM 127 O ALA A 11 1.902 12.197 -1.010 1.00 0.00 O ATOM 128 CB ALA A 11 3.241 10.651 -3.672 1.00 0.00 C ATOM 0 H ALA A 11 1.369 8.974 -1.338 1.00 0.00 H new ATOM 0 HA ALA A 11 3.636 10.200 -1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.846 11.557 -3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.845 9.831 -4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.388 10.818 -4.330 1.00 0.00 H new ATOM 134 N PHE A 12 0.609 11.209 -2.542 1.00 0.00 N ATOM 135 CA PHE A 12 -0.581 12.067 -2.382 1.00 0.00 C ATOM 136 C PHE A 12 -1.213 11.691 -1.050 1.00 0.00 C ATOM 137 O PHE A 12 -1.830 12.508 -0.404 1.00 0.00 O ATOM 138 CB PHE A 12 -1.510 11.767 -3.571 1.00 0.00 C ATOM 139 CG PHE A 12 -2.951 12.175 -3.257 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.780 11.311 -2.596 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.436 13.410 -3.642 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.072 11.655 -2.314 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.737 13.758 -3.356 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.557 12.884 -2.691 1.00 0.00 C ATOM 0 H PHE A 12 0.489 10.483 -3.248 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.359 13.134 -2.376 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.161 12.302 -4.454 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.473 10.704 -3.807 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.408 10.343 -2.293 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.795 14.102 -4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.713 10.959 -1.794 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.113 14.724 -3.657 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.577 13.159 -2.465 1.00 0.00 H new ATOM 154 N PHE A 13 -1.035 10.457 -0.666 1.00 0.00 N ATOM 155 CA PHE A 13 -1.620 9.990 0.617 1.00 0.00 C ATOM 156 C PHE A 13 -1.123 10.806 1.824 1.00 0.00 C ATOM 157 O PHE A 13 -1.899 11.215 2.663 1.00 0.00 O ATOM 158 CB PHE A 13 -1.268 8.498 0.797 1.00 0.00 C ATOM 159 CG PHE A 13 -2.199 7.935 1.881 1.00 0.00 C ATOM 160 CD1 PHE A 13 -1.880 8.023 3.223 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.390 7.341 1.505 1.00 0.00 C ATOM 162 CE1 PHE A 13 -2.749 7.527 4.176 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.256 6.846 2.456 1.00 0.00 C ATOM 164 CZ PHE A 13 -3.936 6.938 3.793 1.00 0.00 C ATOM 0 H PHE A 13 -0.510 9.754 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.700 10.130 0.575 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.399 7.957 -0.140 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.224 8.382 1.089 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.950 8.480 3.527 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.643 7.264 0.458 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.498 7.601 5.224 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.185 6.386 2.153 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.613 6.550 4.539 1.00 0.00 H new ATOM 174 N LEU A 14 0.161 11.036 1.879 1.00 0.00 N ATOM 175 CA LEU A 14 0.740 11.805 3.016 1.00 0.00 C ATOM 176 C LEU A 14 0.060 13.157 3.242 1.00 0.00 C ATOM 177 O LEU A 14 -0.444 13.442 4.314 1.00 0.00 O ATOM 178 CB LEU A 14 2.258 12.061 2.779 1.00 0.00 C ATOM 179 CG LEU A 14 3.202 10.807 2.681 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.991 9.773 3.807 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.160 10.134 1.296 1.00 0.00 C ATOM 0 H LEU A 14 0.836 10.723 1.182 1.00 0.00 H new ATOM 0 HA LEU A 14 0.577 11.191 3.902 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.362 12.633 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.622 12.693 3.589 1.00 0.00 H new ATOM 0 HG LEU A 14 4.204 11.213 2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.679 8.939 3.669 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.180 10.243 4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.965 9.406 3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.831 9.275 1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.144 9.802 1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.475 10.848 0.535 1.00 0.00 H new ATOM 193 N PHE A 15 0.053 13.952 2.210 1.00 0.00 N ATOM 194 CA PHE A 15 -0.574 15.280 2.357 1.00 0.00 C ATOM 195 C PHE A 15 -2.116 15.134 2.412 1.00 0.00 C ATOM 196 O PHE A 15 -2.720 15.853 3.181 1.00 0.00 O ATOM 197 CB PHE A 15 0.037 16.124 1.175 1.00 0.00 C ATOM 198 CG PHE A 15 -0.887 16.611 0.084 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.494 15.711 -0.748 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.090 17.967 -0.088 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.302 16.155 -1.751 1.00 0.00 C ATOM 202 CE2 PHE A 15 -1.903 18.416 -1.100 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.510 17.509 -1.934 1.00 0.00 C ATOM 0 H PHE A 15 0.446 13.741 1.293 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.365 15.805 3.289 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.526 16.996 1.609 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.815 15.522 0.706 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.333 14.652 -0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.610 18.673 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.783 15.445 -2.407 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.064 19.475 -1.239 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.150 17.854 -2.733 1.00 0.00 H new ATOM 213 N CYS A 16 -2.717 14.249 1.639 1.00 0.00 N ATOM 214 CA CYS A 16 -4.222 14.056 1.671 1.00 0.00 C ATOM 215 C CYS A 16 -4.646 13.889 3.138 1.00 0.00 C ATOM 216 O CYS A 16 -5.615 14.472 3.572 1.00 0.00 O ATOM 217 CB CYS A 16 -4.680 12.776 0.932 1.00 0.00 C ATOM 218 SG CYS A 16 -4.405 11.185 1.753 1.00 0.00 S ATOM 0 H CYS A 16 -2.228 13.644 0.979 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.671 14.921 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.747 12.869 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.174 12.747 -0.033 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.277 11.219 2.399 1.00 0.00 H new ATOM 223 N SER A 17 -3.904 13.081 3.858 1.00 0.00 N ATOM 224 CA SER A 17 -4.212 12.837 5.292 1.00 0.00 C ATOM 225 C SER A 17 -4.237 14.170 6.042 1.00 0.00 C ATOM 226 O SER A 17 -5.149 14.464 6.792 1.00 0.00 O ATOM 227 CB SER A 17 -3.132 11.901 5.852 1.00 0.00 C ATOM 228 OG SER A 17 -3.542 11.627 7.186 1.00 0.00 O ATOM 0 H SER A 17 -3.091 12.578 3.504 1.00 0.00 H new ATOM 0 HA SER A 17 -5.190 12.371 5.412 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.059 10.985 5.265 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.150 12.373 5.829 1.00 0.00 H new ATOM 0 HG SER A 17 -2.894 11.027 7.611 1.00 0.00 H new ATOM 234 N GLU A 18 -3.204 14.933 5.788 1.00 0.00 N ATOM 235 CA GLU A 18 -3.054 16.270 6.428 1.00 0.00 C ATOM 236 C GLU A 18 -4.057 17.316 5.878 1.00 0.00 C ATOM 237 O GLU A 18 -4.096 18.443 6.329 1.00 0.00 O ATOM 238 CB GLU A 18 -1.602 16.694 6.186 1.00 0.00 C ATOM 239 CG GLU A 18 -1.327 18.035 6.871 1.00 0.00 C ATOM 240 CD GLU A 18 0.183 18.329 6.877 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.732 18.460 5.795 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.714 18.408 7.973 1.00 0.00 O ATOM 0 H GLU A 18 -2.447 14.679 5.153 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.280 16.209 7.493 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.923 15.933 6.572 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.412 16.777 5.116 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.858 18.833 6.351 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.705 18.014 7.893 1.00 0.00 H new ATOM 249 N TYR A 19 -4.847 16.903 4.922 1.00 0.00 N ATOM 250 CA TYR A 19 -5.866 17.801 4.285 1.00 0.00 C ATOM 251 C TYR A 19 -7.302 17.490 4.688 1.00 0.00 C ATOM 252 O TYR A 19 -8.068 18.380 4.996 1.00 0.00 O ATOM 253 CB TYR A 19 -5.716 17.670 2.764 1.00 0.00 C ATOM 254 CG TYR A 19 -4.936 18.875 2.264 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.562 18.822 2.210 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.585 20.013 1.852 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.841 19.895 1.748 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.869 21.087 1.392 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.492 21.041 1.333 1.00 0.00 C ATOM 260 OH TYR A 19 -2.781 22.128 0.866 1.00 0.00 O ATOM 0 H TYR A 19 -4.830 15.956 4.544 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.677 18.817 4.631 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.195 16.747 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.695 17.625 2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.047 17.930 2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.663 20.062 1.891 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.763 19.843 1.709 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.388 21.978 1.072 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.403 22.843 0.618 1.00 0.00 H new ATOM 270 N ARG A 20 -7.597 16.222 4.652 1.00 0.00 N ATOM 271 CA ARG A 20 -8.935 15.664 4.994 1.00 0.00 C ATOM 272 C ARG A 20 -9.774 16.593 5.894 1.00 0.00 C ATOM 273 O ARG A 20 -10.773 17.096 5.421 1.00 0.00 O ATOM 274 CB ARG A 20 -8.637 14.266 5.612 1.00 0.00 C ATOM 275 CG ARG A 20 -9.846 13.656 6.360 1.00 0.00 C ATOM 276 CD ARG A 20 -9.678 12.119 6.415 1.00 0.00 C ATOM 277 NE ARG A 20 -8.272 11.773 6.803 1.00 0.00 N ATOM 278 CZ ARG A 20 -8.028 10.946 7.787 1.00 0.00 C ATOM 279 NH1 ARG A 20 -8.554 9.753 7.756 1.00 0.00 N ATOM 280 NH2 ARG A 20 -7.263 11.345 8.763 1.00 0.00 N ATOM 0 H ARG A 20 -6.921 15.508 4.382 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.573 15.571 4.115 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.328 13.585 4.819 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.798 14.353 6.302 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.910 14.064 7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.774 13.916 5.851 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.378 11.693 7.134 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.914 11.684 5.444 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.493 12.189 6.292 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.146 9.477 6.972 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.374 9.096 8.515 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.868 12.285 8.750 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.059 10.717 9.541 1.00 0.00 H new ATOM 294 N PRO A 21 -9.382 16.835 7.124 1.00 0.00 N ATOM 295 CA PRO A 21 -10.187 17.661 8.067 1.00 0.00 C ATOM 296 C PRO A 21 -10.408 19.094 7.539 1.00 0.00 C ATOM 297 O PRO A 21 -11.497 19.627 7.595 1.00 0.00 O ATOM 298 CB PRO A 21 -9.385 17.593 9.366 1.00 0.00 C ATOM 299 CG PRO A 21 -7.932 17.409 8.875 1.00 0.00 C ATOM 300 CD PRO A 21 -8.112 16.372 7.762 1.00 0.00 C ATOM 0 HA PRO A 21 -11.205 17.297 8.205 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.498 18.502 9.957 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.706 16.762 9.994 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.504 18.340 8.503 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.274 17.050 9.667 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.277 16.373 7.061 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.196 15.359 8.155 1.00 0.00 H new ATOM 308 N LYS A 22 -9.337 19.655 7.041 1.00 0.00 N ATOM 309 CA LYS A 22 -9.328 21.041 6.479 1.00 0.00 C ATOM 310 C LYS A 22 -10.243 21.241 5.262 1.00 0.00 C ATOM 311 O LYS A 22 -10.746 22.331 5.056 1.00 0.00 O ATOM 312 CB LYS A 22 -7.884 21.405 6.080 1.00 0.00 C ATOM 313 CG LYS A 22 -6.965 21.458 7.327 1.00 0.00 C ATOM 314 CD LYS A 22 -5.467 21.519 6.909 1.00 0.00 C ATOM 315 CE LYS A 22 -5.190 22.671 5.919 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.655 23.971 6.484 1.00 0.00 N ATOM 0 H LYS A 22 -8.430 19.189 6.999 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.716 21.691 7.263 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.501 20.670 5.372 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.874 22.370 5.574 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.214 22.331 7.931 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.138 20.580 7.949 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.848 21.647 7.797 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.179 20.572 6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.123 22.723 5.702 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.698 22.476 4.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.298 24.752 5.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.695 23.993 6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.297 24.076 7.455 1.00 0.00 H new ATOM 330 N ILE A 23 -10.460 20.202 4.493 1.00 0.00 N ATOM 331 CA ILE A 23 -11.328 20.353 3.290 1.00 0.00 C ATOM 332 C ILE A 23 -12.734 20.099 3.775 1.00 0.00 C ATOM 333 O ILE A 23 -13.661 20.803 3.453 1.00 0.00 O ATOM 334 CB ILE A 23 -10.957 19.307 2.222 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.438 19.372 1.944 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.702 19.689 0.918 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.067 18.210 1.026 1.00 0.00 C ATOM 0 H ILE A 23 -10.078 19.269 4.645 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.215 21.339 2.838 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.227 18.307 2.561 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.178 20.322 1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.878 19.312 2.877 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.462 18.967 0.137 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.777 19.684 1.098 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.392 20.684 0.600 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.997 18.238 0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.317 17.267 1.513 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.621 18.294 0.091 1.00 0.00 H new ATOM 349 N LYS A 24 -12.812 19.072 4.559 1.00 0.00 N ATOM 350 CA LYS A 24 -14.075 18.607 5.178 1.00 0.00 C ATOM 351 C LYS A 24 -14.617 19.633 6.183 1.00 0.00 C ATOM 352 O LYS A 24 -15.724 19.516 6.671 1.00 0.00 O ATOM 353 CB LYS A 24 -13.702 17.305 5.811 1.00 0.00 C ATOM 354 CG LYS A 24 -14.933 16.546 6.347 1.00 0.00 C ATOM 355 CD LYS A 24 -14.531 15.107 6.737 1.00 0.00 C ATOM 356 CE LYS A 24 -14.135 14.295 5.480 1.00 0.00 C ATOM 357 NZ LYS A 24 -15.292 14.203 4.541 1.00 0.00 N ATOM 0 H LYS A 24 -12.003 18.503 4.810 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.888 18.486 4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.183 16.683 5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.005 17.487 6.629 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.344 17.066 7.212 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.716 16.522 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.697 15.134 7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.360 14.617 7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.290 14.770 4.982 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.812 13.295 5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.148 13.405 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.167 14.054 5.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.368 15.086 3.996 1.00 0.00 H new ATOM 371 N GLY A 25 -13.794 20.612 6.441 1.00 0.00 N ATOM 372 CA GLY A 25 -14.147 21.700 7.396 1.00 0.00 C ATOM 373 C GLY A 25 -14.675 22.913 6.633 1.00 0.00 C ATOM 374 O GLY A 25 -15.638 23.536 7.038 1.00 0.00 O ATOM 0 H GLY A 25 -12.870 20.705 6.019 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.900 21.347 8.100 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.271 21.981 7.980 1.00 0.00 H new ATOM 378 N GLU A 26 -14.017 23.205 5.543 1.00 0.00 N ATOM 379 CA GLU A 26 -14.402 24.362 4.682 1.00 0.00 C ATOM 380 C GLU A 26 -15.564 24.029 3.740 1.00 0.00 C ATOM 381 O GLU A 26 -16.442 24.843 3.520 1.00 0.00 O ATOM 382 CB GLU A 26 -13.177 24.771 3.853 1.00 0.00 C ATOM 383 CG GLU A 26 -12.035 25.203 4.792 1.00 0.00 C ATOM 384 CD GLU A 26 -12.407 26.501 5.534 1.00 0.00 C ATOM 385 OE1 GLU A 26 -12.582 27.493 4.848 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.501 26.425 6.748 1.00 0.00 O ATOM 0 H GLU A 26 -13.211 22.679 5.206 1.00 0.00 H new ATOM 0 HA GLU A 26 -14.735 25.174 5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.853 23.937 3.230 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.437 25.589 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.830 24.411 5.513 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.122 25.355 4.217 1.00 0.00 H new ATOM 393 N HIS A 27 -15.519 22.834 3.214 1.00 0.00 N ATOM 394 CA HIS A 27 -16.545 22.323 2.268 1.00 0.00 C ATOM 395 C HIS A 27 -17.094 20.985 2.802 1.00 0.00 C ATOM 396 O HIS A 27 -16.756 19.928 2.302 1.00 0.00 O ATOM 397 CB HIS A 27 -15.858 22.156 0.896 1.00 0.00 C ATOM 398 CG HIS A 27 -15.045 23.422 0.605 1.00 0.00 C ATOM 399 ND1 HIS A 27 -15.540 24.599 0.410 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.677 23.601 0.496 1.00 0.00 C ATOM 401 CE1 HIS A 27 -14.585 25.443 0.198 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.407 24.867 0.243 1.00 0.00 N ATOM 0 H HIS A 27 -14.776 22.164 3.414 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.388 23.007 2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.208 21.281 0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.602 21.996 0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.939 22.819 0.602 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.738 26.495 0.007 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.492 25.299 0.112 1.00 0.00 H new ATOM 410 N PRO A 28 -17.928 21.059 3.817 1.00 0.00 N ATOM 411 CA PRO A 28 -18.682 19.882 4.337 1.00 0.00 C ATOM 412 C PRO A 28 -19.866 19.545 3.397 1.00 0.00 C ATOM 413 O PRO A 28 -20.951 19.209 3.833 1.00 0.00 O ATOM 414 CB PRO A 28 -19.094 20.338 5.734 1.00 0.00 C ATOM 415 CG PRO A 28 -19.391 21.844 5.498 1.00 0.00 C ATOM 416 CD PRO A 28 -18.229 22.297 4.590 1.00 0.00 C ATOM 0 HA PRO A 28 -18.116 18.951 4.380 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.969 19.800 6.099 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.300 20.187 6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.358 21.993 5.018 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.411 22.402 6.434 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.519 23.122 3.939 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.369 22.634 5.168 1.00 0.00 H new ATOM 424 N GLY A 29 -19.586 19.658 2.122 1.00 0.00 N ATOM 425 CA GLY A 29 -20.563 19.384 1.039 1.00 0.00 C ATOM 426 C GLY A 29 -19.910 18.502 -0.040 1.00 0.00 C ATOM 427 O GLY A 29 -20.534 18.214 -1.042 1.00 0.00 O ATOM 0 H GLY A 29 -18.669 19.945 1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.442 18.885 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.904 20.321 0.599 1.00 0.00 H new ATOM 431 N LEU A 30 -18.681 18.099 0.192 1.00 0.00 N ATOM 432 CA LEU A 30 -17.946 17.241 -0.781 1.00 0.00 C ATOM 433 C LEU A 30 -18.077 15.757 -0.402 1.00 0.00 C ATOM 434 O LEU A 30 -18.406 15.412 0.717 1.00 0.00 O ATOM 435 CB LEU A 30 -16.445 17.623 -0.772 1.00 0.00 C ATOM 436 CG LEU A 30 -16.159 19.116 -1.044 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.634 19.308 -1.215 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.900 19.682 -2.277 1.00 0.00 C ATOM 0 H LEU A 30 -18.152 18.336 1.031 1.00 0.00 H new ATOM 0 HA LEU A 30 -18.374 17.398 -1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.022 17.356 0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.927 17.025 -1.522 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.536 19.674 -0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.419 20.359 -1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.123 18.994 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.283 18.706 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.648 20.735 -2.401 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -16.600 19.129 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.976 19.581 -2.133 1.00 0.00 H new ATOM 450 N SER A 31 -17.807 14.931 -1.380 1.00 0.00 N ATOM 451 CA SER A 31 -17.863 13.449 -1.239 1.00 0.00 C ATOM 452 C SER A 31 -16.430 12.945 -1.339 1.00 0.00 C ATOM 453 O SER A 31 -15.514 13.708 -1.558 1.00 0.00 O ATOM 454 CB SER A 31 -18.692 12.855 -2.384 1.00 0.00 C ATOM 455 OG SER A 31 -18.835 11.479 -2.060 1.00 0.00 O ATOM 0 H SER A 31 -17.538 15.242 -2.313 1.00 0.00 H new ATOM 0 HA SER A 31 -18.320 13.161 -0.293 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.663 13.345 -2.464 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.190 12.984 -3.343 1.00 0.00 H new ATOM 0 HG SER A 31 -19.362 11.032 -2.755 1.00 0.00 H new ATOM 461 N ILE A 32 -16.271 11.664 -1.173 1.00 0.00 N ATOM 462 CA ILE A 32 -14.926 11.026 -1.252 1.00 0.00 C ATOM 463 C ILE A 32 -14.324 11.217 -2.648 1.00 0.00 C ATOM 464 O ILE A 32 -13.150 10.982 -2.845 1.00 0.00 O ATOM 465 CB ILE A 32 -15.146 9.522 -0.879 1.00 0.00 C ATOM 466 CG1 ILE A 32 -14.556 9.232 0.500 1.00 0.00 C ATOM 467 CG2 ILE A 32 -14.586 8.543 -1.934 1.00 0.00 C ATOM 468 CD1 ILE A 32 -15.238 10.115 1.571 1.00 0.00 C ATOM 0 H ILE A 32 -17.035 11.015 -0.981 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.208 11.477 -0.567 1.00 0.00 H new ATOM 0 HB ILE A 32 -16.223 9.356 -0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -14.691 8.179 0.747 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -13.483 9.422 0.491 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -14.772 7.518 -1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -15.078 8.719 -2.891 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -13.513 8.700 -2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -14.808 9.898 2.549 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -15.080 11.166 1.330 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -16.307 9.904 1.590 1.00 0.00 H new ATOM 480 N GLY A 33 -15.156 11.638 -3.558 1.00 0.00 N ATOM 481 CA GLY A 33 -14.695 11.867 -4.965 1.00 0.00 C ATOM 482 C GLY A 33 -14.524 13.358 -5.276 1.00 0.00 C ATOM 483 O GLY A 33 -14.113 13.718 -6.362 1.00 0.00 O ATOM 0 H GLY A 33 -16.143 11.836 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.748 11.352 -5.125 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.415 11.432 -5.658 1.00 0.00 H new ATOM 487 N ASP A 34 -14.827 14.177 -4.305 1.00 0.00 N ATOM 488 CA ASP A 34 -14.717 15.657 -4.456 1.00 0.00 C ATOM 489 C ASP A 34 -13.528 16.088 -3.633 1.00 0.00 C ATOM 490 O ASP A 34 -12.688 16.827 -4.092 1.00 0.00 O ATOM 491 CB ASP A 34 -15.996 16.302 -3.936 1.00 0.00 C ATOM 492 CG ASP A 34 -17.191 16.009 -4.859 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.517 14.838 -4.979 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.714 16.975 -5.391 1.00 0.00 O ATOM 0 H ASP A 34 -15.155 13.873 -3.388 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.585 15.955 -5.496 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.210 15.931 -2.933 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.854 17.380 -3.854 1.00 0.00 H new ATOM 499 N VAL A 35 -13.495 15.602 -2.429 1.00 0.00 N ATOM 500 CA VAL A 35 -12.383 15.917 -1.488 1.00 0.00 C ATOM 501 C VAL A 35 -11.105 15.373 -2.139 1.00 0.00 C ATOM 502 O VAL A 35 -10.031 15.937 -2.029 1.00 0.00 O ATOM 503 CB VAL A 35 -12.681 15.201 -0.147 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.522 15.411 0.843 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.962 15.775 0.488 1.00 0.00 C ATOM 0 H VAL A 35 -14.209 14.983 -2.045 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.274 16.983 -1.291 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.806 14.138 -0.355 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.747 14.902 1.780 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.604 15.004 0.420 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.393 16.477 1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.162 15.264 1.430 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.830 16.841 0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.802 15.627 -0.190 1.00 0.00 H new ATOM 515 N ALA A 36 -11.325 14.278 -2.821 1.00 0.00 N ATOM 516 CA ALA A 36 -10.253 13.550 -3.534 1.00 0.00 C ATOM 517 C ALA A 36 -9.926 14.179 -4.870 1.00 0.00 C ATOM 518 O ALA A 36 -8.757 14.325 -5.152 1.00 0.00 O ATOM 519 CB ALA A 36 -10.713 12.129 -3.730 1.00 0.00 C ATOM 0 H ALA A 36 -12.246 13.848 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.341 13.589 -2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.941 11.566 -4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.900 11.670 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.631 12.121 -4.318 1.00 0.00 H new ATOM 525 N LYS A 37 -10.902 14.535 -5.672 1.00 0.00 N ATOM 526 CA LYS A 37 -10.516 15.153 -6.978 1.00 0.00 C ATOM 527 C LYS A 37 -9.998 16.585 -6.748 1.00 0.00 C ATOM 528 O LYS A 37 -9.210 17.087 -7.527 1.00 0.00 O ATOM 529 CB LYS A 37 -11.754 15.157 -7.929 1.00 0.00 C ATOM 530 CG LYS A 37 -12.710 16.365 -7.718 1.00 0.00 C ATOM 531 CD LYS A 37 -12.270 17.535 -8.650 1.00 0.00 C ATOM 532 CE LYS A 37 -13.209 18.736 -8.502 1.00 0.00 C ATOM 533 NZ LYS A 37 -12.794 19.816 -9.444 1.00 0.00 N ATOM 0 H LYS A 37 -11.901 14.432 -5.492 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.717 14.573 -7.440 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.406 15.159 -8.962 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.314 14.234 -7.783 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.737 16.074 -7.939 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.687 16.685 -6.676 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.250 17.834 -8.408 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.266 17.197 -9.686 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.236 18.435 -8.708 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.185 19.105 -7.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.433 20.630 -9.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.820 20.110 -9.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.839 19.461 -10.421 1.00 0.00 H new ATOM 547 N LYS A 38 -10.451 17.195 -5.679 1.00 0.00 N ATOM 548 CA LYS A 38 -10.045 18.583 -5.331 1.00 0.00 C ATOM 549 C LYS A 38 -8.592 18.573 -4.892 1.00 0.00 C ATOM 550 O LYS A 38 -7.758 19.195 -5.514 1.00 0.00 O ATOM 551 CB LYS A 38 -10.957 19.089 -4.184 1.00 0.00 C ATOM 552 CG LYS A 38 -10.559 20.487 -3.667 1.00 0.00 C ATOM 553 CD LYS A 38 -10.725 21.544 -4.778 1.00 0.00 C ATOM 554 CE LYS A 38 -10.468 22.944 -4.196 1.00 0.00 C ATOM 555 NZ LYS A 38 -11.476 23.261 -3.142 1.00 0.00 N ATOM 0 H LYS A 38 -11.103 16.772 -5.019 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.149 19.246 -6.190 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.989 19.118 -4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.920 18.379 -3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.177 20.753 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.525 20.473 -3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.029 21.344 -5.592 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.730 21.492 -5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.464 22.991 -3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.515 23.689 -4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.529 24.291 -3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.407 22.901 -3.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.195 22.812 -2.247 1.00 0.00 H new ATOM 569 N LEU A 39 -8.314 17.856 -3.837 1.00 0.00 N ATOM 570 CA LEU A 39 -6.912 17.805 -3.348 1.00 0.00 C ATOM 571 C LEU A 39 -6.084 16.889 -4.280 1.00 0.00 C ATOM 572 O LEU A 39 -4.880 17.008 -4.330 1.00 0.00 O ATOM 573 CB LEU A 39 -7.056 17.362 -1.852 1.00 0.00 C ATOM 574 CG LEU A 39 -6.669 15.925 -1.540 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.171 15.887 -1.293 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.334 15.472 -0.220 1.00 0.00 C ATOM 0 H LEU A 39 -8.989 17.311 -3.300 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.355 18.741 -3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.444 18.023 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.092 17.512 -1.548 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.977 15.286 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.865 14.866 -1.066 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.647 16.234 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.924 16.535 -0.452 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.051 14.442 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.003 16.117 0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.418 15.538 -0.317 1.00 0.00 H new ATOM 588 N GLY A 40 -6.744 16.022 -5.008 1.00 0.00 N ATOM 589 CA GLY A 40 -6.064 15.069 -5.966 1.00 0.00 C ATOM 590 C GLY A 40 -5.495 15.881 -7.101 1.00 0.00 C ATOM 591 O GLY A 40 -4.515 15.524 -7.724 1.00 0.00 O ATOM 0 H GLY A 40 -7.759 15.926 -4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.273 14.517 -5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.775 14.334 -6.342 1.00 0.00 H new ATOM 595 N GLU A 41 -6.164 16.974 -7.312 1.00 0.00 N ATOM 596 CA GLU A 41 -5.777 17.914 -8.369 1.00 0.00 C ATOM 597 C GLU A 41 -4.703 18.819 -7.792 1.00 0.00 C ATOM 598 O GLU A 41 -3.655 18.958 -8.391 1.00 0.00 O ATOM 599 CB GLU A 41 -7.022 18.659 -8.743 1.00 0.00 C ATOM 600 CG GLU A 41 -6.719 19.803 -9.694 1.00 0.00 C ATOM 601 CD GLU A 41 -8.014 20.583 -9.981 1.00 0.00 C ATOM 602 OE1 GLU A 41 -8.531 21.158 -9.035 1.00 0.00 O ATOM 603 OE2 GLU A 41 -8.420 20.563 -11.132 1.00 0.00 O ATOM 0 H GLU A 41 -6.985 17.254 -6.775 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.370 17.439 -9.262 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.731 17.975 -9.209 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.499 19.048 -7.843 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.971 20.465 -9.258 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.300 19.417 -10.623 1.00 0.00 H new ATOM 610 N MET A 42 -4.981 19.400 -6.645 1.00 0.00 N ATOM 611 CA MET A 42 -3.974 20.309 -6.014 1.00 0.00 C ATOM 612 C MET A 42 -2.634 19.606 -5.952 1.00 0.00 C ATOM 613 O MET A 42 -1.610 20.192 -6.217 1.00 0.00 O ATOM 614 CB MET A 42 -4.372 20.668 -4.617 1.00 0.00 C ATOM 615 CG MET A 42 -5.628 21.549 -4.628 1.00 0.00 C ATOM 616 SD MET A 42 -5.933 22.547 -3.148 1.00 0.00 S ATOM 617 CE MET A 42 -6.549 21.227 -2.075 1.00 0.00 C ATOM 0 H MET A 42 -5.852 19.284 -6.126 1.00 0.00 H new ATOM 0 HA MET A 42 -3.915 21.215 -6.616 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.561 19.762 -4.042 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.555 21.194 -4.123 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.565 22.220 -5.484 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.493 20.906 -4.789 1.00 0.00 H new ATOM 0 HE1 MET A 42 -6.930 21.659 -1.150 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.350 20.690 -2.582 1.00 0.00 H new ATOM 0 HE3 MET A 42 -5.738 20.536 -1.846 1.00 0.00 H new ATOM 627 N TRP A 43 -2.704 18.360 -5.578 1.00 0.00 N ATOM 628 CA TRP A 43 -1.511 17.495 -5.468 1.00 0.00 C ATOM 629 C TRP A 43 -0.777 17.543 -6.797 1.00 0.00 C ATOM 630 O TRP A 43 0.400 17.841 -6.869 1.00 0.00 O ATOM 631 CB TRP A 43 -2.006 16.120 -5.160 1.00 0.00 C ATOM 632 CG TRP A 43 -0.849 15.141 -5.242 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.741 14.204 -6.209 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.212 15.074 -4.419 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.396 13.620 -5.914 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.051 14.064 -4.854 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.544 15.809 -3.284 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.222 13.785 -4.168 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.717 15.532 -2.589 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.559 14.515 -3.033 1.00 0.00 C ATOM 0 H TRP A 43 -3.578 17.893 -5.336 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.822 17.814 -4.686 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.449 16.095 -4.164 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.788 15.836 -5.864 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.420 13.990 -7.021 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.761 12.854 -6.480 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.111 16.597 -2.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.875 12.998 -4.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.974 16.103 -1.709 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.471 14.294 -2.498 1.00 0.00 H new ATOM 651 N ASN A 44 -1.551 17.250 -7.808 1.00 0.00 N ATOM 652 CA ASN A 44 -1.021 17.235 -9.193 1.00 0.00 C ATOM 653 C ASN A 44 -0.389 18.610 -9.523 1.00 0.00 C ATOM 654 O ASN A 44 0.440 18.700 -10.408 1.00 0.00 O ATOM 655 CB ASN A 44 -2.233 16.809 -10.099 1.00 0.00 C ATOM 656 CG ASN A 44 -2.544 17.710 -11.303 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.682 18.349 -11.307 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.770 17.836 -12.232 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.541 17.018 -7.727 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.208 16.527 -9.356 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.044 15.801 -10.468 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.124 16.758 -9.473 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.881 17.336 -12.227 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.009 18.442 -13.017 1.00 0.00 H new ATOM 665 N ASN A 45 -0.806 19.628 -8.802 1.00 0.00 N ATOM 666 CA ASN A 45 -0.271 21.021 -9.008 1.00 0.00 C ATOM 667 C ASN A 45 0.239 21.627 -7.665 1.00 0.00 C ATOM 668 O ASN A 45 0.094 22.819 -7.454 1.00 0.00 O ATOM 669 CB ASN A 45 -1.393 21.927 -9.568 1.00 0.00 C ATOM 670 CG ASN A 45 -2.304 21.128 -10.495 1.00 0.00 C ATOM 671 OD1 ASN A 45 -1.922 20.694 -11.563 1.00 0.00 O ATOM 672 ND2 ASN A 45 -3.525 20.918 -10.084 1.00 0.00 N ATOM 0 H ASN A 45 -1.508 19.553 -8.065 1.00 0.00 H new ATOM 0 HA ASN A 45 0.561 20.966 -9.710 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.975 22.346 -8.747 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.956 22.766 -10.110 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.173 20.383 -10.662 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.831 21.289 -9.185 1.00 0.00 H new ATOM 679 N THR A 46 0.833 20.832 -6.793 1.00 0.00 N ATOM 680 CA THR A 46 1.317 21.411 -5.490 1.00 0.00 C ATOM 681 C THR A 46 2.548 22.271 -5.781 1.00 0.00 C ATOM 682 O THR A 46 2.626 23.412 -5.366 1.00 0.00 O ATOM 683 CB THR A 46 1.641 20.227 -4.487 1.00 0.00 C ATOM 684 OG1 THR A 46 2.070 20.886 -3.304 1.00 0.00 O ATOM 685 CG2 THR A 46 2.846 19.335 -4.845 1.00 0.00 C ATOM 0 H THR A 46 1.000 19.834 -6.923 1.00 0.00 H new ATOM 0 HA THR A 46 0.558 22.039 -5.023 1.00 0.00 H new ATOM 0 HB THR A 46 0.756 19.591 -4.455 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.292 20.220 -2.621 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.966 18.563 -4.085 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.677 18.867 -5.815 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.749 19.944 -4.889 1.00 0.00 H new ATOM 693 N ALA A 47 3.459 21.671 -6.493 1.00 0.00 N ATOM 694 CA ALA A 47 4.732 22.327 -6.899 1.00 0.00 C ATOM 695 C ALA A 47 5.519 21.301 -7.703 1.00 0.00 C ATOM 696 O ALA A 47 5.962 21.580 -8.799 1.00 0.00 O ATOM 697 CB ALA A 47 5.569 22.731 -5.675 1.00 0.00 C ATOM 0 H ALA A 47 3.368 20.710 -6.824 1.00 0.00 H new ATOM 0 HA ALA A 47 4.514 23.228 -7.472 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.492 23.207 -6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.001 23.429 -5.060 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.809 21.844 -5.089 1.00 0.00 H new ATOM 703 N ALA A 48 5.633 20.157 -7.070 1.00 0.00 N ATOM 704 CA ALA A 48 6.352 18.930 -7.556 1.00 0.00 C ATOM 705 C ALA A 48 7.627 18.908 -6.694 1.00 0.00 C ATOM 706 O ALA A 48 8.218 17.877 -6.452 1.00 0.00 O ATOM 707 CB ALA A 48 6.765 19.009 -9.043 1.00 0.00 C ATOM 0 H ALA A 48 5.216 20.016 -6.150 1.00 0.00 H new ATOM 0 HA ALA A 48 5.715 18.049 -7.475 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.279 18.091 -9.327 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.876 19.133 -9.661 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.432 19.859 -9.191 1.00 0.00 H new ATOM 713 N ASP A 49 7.979 20.094 -6.257 1.00 0.00 N ATOM 714 CA ASP A 49 9.161 20.373 -5.402 1.00 0.00 C ATOM 715 C ASP A 49 8.696 20.293 -3.935 1.00 0.00 C ATOM 716 O ASP A 49 9.490 20.241 -3.017 1.00 0.00 O ATOM 717 CB ASP A 49 9.664 21.777 -5.756 1.00 0.00 C ATOM 718 CG ASP A 49 10.772 22.218 -4.786 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.829 21.610 -4.848 1.00 0.00 O ATOM 720 OD2 ASP A 49 10.494 23.139 -4.033 1.00 0.00 O ATOM 0 H ASP A 49 7.447 20.935 -6.482 1.00 0.00 H new ATOM 0 HA ASP A 49 9.972 19.661 -5.555 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.044 21.786 -6.778 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.837 22.486 -5.717 1.00 0.00 H new ATOM 725 N ASP A 50 7.395 20.283 -3.796 1.00 0.00 N ATOM 726 CA ASP A 50 6.715 20.206 -2.475 1.00 0.00 C ATOM 727 C ASP A 50 6.138 18.793 -2.343 1.00 0.00 C ATOM 728 O ASP A 50 5.490 18.465 -1.367 1.00 0.00 O ATOM 729 CB ASP A 50 5.605 21.273 -2.437 1.00 0.00 C ATOM 730 CG ASP A 50 6.245 22.675 -2.285 1.00 0.00 C ATOM 731 OD1 ASP A 50 7.088 23.010 -3.107 1.00 0.00 O ATOM 732 OD2 ASP A 50 5.853 23.345 -1.343 1.00 0.00 O ATOM 0 H ASP A 50 6.750 20.327 -4.585 1.00 0.00 H new ATOM 0 HA ASP A 50 7.398 20.396 -1.647 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.011 21.229 -3.350 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.927 21.079 -1.606 1.00 0.00 H new ATOM 737 N LYS A 51 6.410 17.994 -3.349 1.00 0.00 N ATOM 738 CA LYS A 51 5.935 16.585 -3.370 1.00 0.00 C ATOM 739 C LYS A 51 7.140 15.860 -2.826 1.00 0.00 C ATOM 740 O LYS A 51 6.973 15.087 -1.914 1.00 0.00 O ATOM 741 CB LYS A 51 5.681 16.028 -4.769 1.00 0.00 C ATOM 742 CG LYS A 51 4.393 16.564 -5.355 1.00 0.00 C ATOM 743 CD LYS A 51 4.119 15.792 -6.653 1.00 0.00 C ATOM 744 CE LYS A 51 2.810 16.284 -7.266 1.00 0.00 C ATOM 745 NZ LYS A 51 2.534 15.575 -8.545 1.00 0.00 N ATOM 0 H LYS A 51 6.951 18.270 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 51 4.991 16.484 -2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.514 16.288 -5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.637 14.940 -4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.570 16.436 -4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.478 17.632 -5.555 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.940 15.936 -7.356 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.059 14.723 -6.448 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.990 16.119 -6.567 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.866 17.358 -7.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.911 16.159 -9.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.429 15.403 -9.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.069 14.667 -8.345 1.00 0.00 H new ATOM 759 N GLN A 52 8.294 16.123 -3.401 1.00 0.00 N ATOM 760 CA GLN A 52 9.572 15.481 -2.954 1.00 0.00 C ATOM 761 C GLN A 52 9.555 14.948 -1.498 1.00 0.00 C ATOM 762 O GLN A 52 9.746 13.764 -1.322 1.00 0.00 O ATOM 763 CB GLN A 52 10.738 16.513 -3.136 1.00 0.00 C ATOM 764 CG GLN A 52 11.532 16.197 -4.422 1.00 0.00 C ATOM 765 CD GLN A 52 10.716 16.549 -5.667 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.899 17.593 -6.261 1.00 0.00 O ATOM 767 NE2 GLN A 52 9.808 15.714 -6.096 1.00 0.00 N ATOM 0 H GLN A 52 8.403 16.772 -4.180 1.00 0.00 H new ATOM 0 HA GLN A 52 9.715 14.598 -3.577 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.334 17.524 -3.188 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.402 16.479 -2.272 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.467 16.758 -4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 52 11.795 15.139 -4.441 1.00 0.00 H new ATOM 0 HE21 GLN A 52 9.649 14.836 -5.602 1.00 0.00 H new ATOM 0 HE22 GLN A 52 9.258 15.940 -6.925 1.00 0.00 H new ATOM 776 N PRO A 53 9.326 15.788 -0.507 1.00 0.00 N ATOM 777 CA PRO A 53 9.184 15.364 0.920 1.00 0.00 C ATOM 778 C PRO A 53 8.285 14.137 1.140 1.00 0.00 C ATOM 779 O PRO A 53 8.659 13.175 1.785 1.00 0.00 O ATOM 780 CB PRO A 53 8.659 16.624 1.633 1.00 0.00 C ATOM 781 CG PRO A 53 8.098 17.490 0.476 1.00 0.00 C ATOM 782 CD PRO A 53 9.139 17.262 -0.624 1.00 0.00 C ATOM 0 HA PRO A 53 10.137 15.016 1.319 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.886 16.380 2.362 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.454 17.140 2.172 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.103 17.167 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.021 18.541 0.753 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.776 17.559 -1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.062 17.814 -0.445 1.00 0.00 H new ATOM 790 N TYR A 54 7.119 14.237 0.567 1.00 0.00 N ATOM 791 CA TYR A 54 6.092 13.156 0.662 1.00 0.00 C ATOM 792 C TYR A 54 6.466 12.000 -0.261 1.00 0.00 C ATOM 793 O TYR A 54 6.514 10.861 0.154 1.00 0.00 O ATOM 794 CB TYR A 54 4.721 13.716 0.246 1.00 0.00 C ATOM 795 CG TYR A 54 4.251 14.846 1.178 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.166 14.654 2.544 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.894 16.076 0.657 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.729 15.667 3.371 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.456 17.090 1.485 1.00 0.00 C ATOM 800 CZ TYR A 54 3.372 16.894 2.848 1.00 0.00 C ATOM 801 OH TYR A 54 2.933 17.908 3.674 1.00 0.00 O ATOM 0 H TYR A 54 6.825 15.046 0.020 1.00 0.00 H new ATOM 0 HA TYR A 54 6.047 12.795 1.689 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.778 14.090 -0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.985 12.912 0.251 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.445 13.701 2.968 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.958 16.245 -0.408 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.665 15.499 4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.177 18.044 1.063 1.00 0.00 H new ATOM 0 HH TYR A 54 2.161 17.597 4.192 1.00 0.00 H new ATOM 811 N GLU A 55 6.714 12.334 -1.498 1.00 0.00 N ATOM 812 CA GLU A 55 7.094 11.318 -2.521 1.00 0.00 C ATOM 813 C GLU A 55 8.223 10.391 -2.047 1.00 0.00 C ATOM 814 O GLU A 55 8.043 9.192 -1.972 1.00 0.00 O ATOM 815 CB GLU A 55 7.504 12.086 -3.797 1.00 0.00 C ATOM 816 CG GLU A 55 6.555 11.713 -4.954 1.00 0.00 C ATOM 817 CD GLU A 55 7.027 12.393 -6.256 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.057 13.615 -6.269 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.335 11.650 -7.175 1.00 0.00 O ATOM 0 H GLU A 55 6.668 13.290 -1.850 1.00 0.00 H new ATOM 0 HA GLU A 55 6.244 10.663 -2.713 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.467 13.160 -3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.532 11.844 -4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.534 10.631 -5.085 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.538 12.026 -4.718 1.00 0.00 H new ATOM 826 N LYS A 56 9.352 10.976 -1.741 1.00 0.00 N ATOM 827 CA LYS A 56 10.545 10.216 -1.260 1.00 0.00 C ATOM 828 C LYS A 56 10.175 9.227 -0.148 1.00 0.00 C ATOM 829 O LYS A 56 10.727 8.147 -0.048 1.00 0.00 O ATOM 830 CB LYS A 56 11.595 11.213 -0.727 1.00 0.00 C ATOM 831 CG LYS A 56 12.283 11.977 -1.880 1.00 0.00 C ATOM 832 CD LYS A 56 13.182 13.085 -1.276 1.00 0.00 C ATOM 833 CE LYS A 56 14.149 13.627 -2.343 1.00 0.00 C ATOM 834 NZ LYS A 56 15.110 12.557 -2.744 1.00 0.00 N ATOM 0 H LYS A 56 9.500 11.983 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 56 10.947 9.646 -2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.116 11.923 -0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 56 12.345 10.677 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.880 11.293 -2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 56 11.536 12.416 -2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 56 12.563 13.895 -0.891 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.746 12.686 -0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.590 13.971 -3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.691 14.488 -1.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.982 12.992 -3.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.336 11.966 -1.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.682 11.966 -3.485 1.00 0.00 H new ATOM 848 N LYS A 57 9.223 9.642 0.648 1.00 0.00 N ATOM 849 CA LYS A 57 8.768 8.786 1.783 1.00 0.00 C ATOM 850 C LYS A 57 7.946 7.632 1.209 1.00 0.00 C ATOM 851 O LYS A 57 8.276 6.480 1.411 1.00 0.00 O ATOM 852 CB LYS A 57 7.939 9.674 2.728 1.00 0.00 C ATOM 853 CG LYS A 57 7.704 8.962 4.069 1.00 0.00 C ATOM 854 CD LYS A 57 7.021 9.965 5.020 1.00 0.00 C ATOM 855 CE LYS A 57 6.917 9.360 6.426 1.00 0.00 C ATOM 856 NZ LYS A 57 6.326 10.360 7.356 1.00 0.00 N ATOM 0 H LYS A 57 8.741 10.537 0.560 1.00 0.00 H new ATOM 0 HA LYS A 57 9.599 8.360 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.457 10.618 2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.982 9.914 2.265 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.078 8.081 3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.649 8.618 4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.591 10.893 5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.028 10.215 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.300 8.462 6.402 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.904 9.060 6.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.256 9.949 8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.931 11.205 7.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.377 10.626 7.023 1.00 0.00 H new ATOM 870 N ALA A 58 6.897 7.985 0.508 1.00 0.00 N ATOM 871 CA ALA A 58 5.999 6.970 -0.124 1.00 0.00 C ATOM 872 C ALA A 58 6.839 5.876 -0.794 1.00 0.00 C ATOM 873 O ALA A 58 6.595 4.702 -0.621 1.00 0.00 O ATOM 874 CB ALA A 58 5.114 7.653 -1.174 1.00 0.00 C ATOM 0 H ALA A 58 6.620 8.953 0.344 1.00 0.00 H new ATOM 0 HA ALA A 58 5.371 6.519 0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.459 6.913 -1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.510 8.424 -0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.743 8.108 -1.939 1.00 0.00 H new ATOM 880 N ALA A 59 7.813 6.326 -1.542 1.00 0.00 N ATOM 881 CA ALA A 59 8.736 5.409 -2.272 1.00 0.00 C ATOM 882 C ALA A 59 9.328 4.362 -1.322 1.00 0.00 C ATOM 883 O ALA A 59 9.043 3.192 -1.452 1.00 0.00 O ATOM 884 CB ALA A 59 9.856 6.250 -2.911 1.00 0.00 C ATOM 0 H ALA A 59 8.011 7.317 -1.680 1.00 0.00 H new ATOM 0 HA ALA A 59 8.184 4.876 -3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.541 5.595 -3.449 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.420 6.969 -3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.401 6.783 -2.132 1.00 0.00 H new ATOM 890 N LYS A 60 10.132 4.812 -0.390 1.00 0.00 N ATOM 891 CA LYS A 60 10.780 3.906 0.604 1.00 0.00 C ATOM 892 C LYS A 60 9.746 2.939 1.191 1.00 0.00 C ATOM 893 O LYS A 60 9.978 1.751 1.259 1.00 0.00 O ATOM 894 CB LYS A 60 11.426 4.804 1.682 1.00 0.00 C ATOM 895 CG LYS A 60 12.360 3.972 2.604 1.00 0.00 C ATOM 896 CD LYS A 60 11.661 3.482 3.896 1.00 0.00 C ATOM 897 CE LYS A 60 11.404 4.674 4.844 1.00 0.00 C ATOM 898 NZ LYS A 60 10.861 4.181 6.142 1.00 0.00 N ATOM 0 H LYS A 60 10.371 5.797 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 60 11.548 3.286 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.995 5.602 1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.648 5.281 2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.733 3.110 2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 60 13.226 4.576 2.874 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.718 2.996 3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.282 2.738 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.331 5.223 5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.701 5.369 4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.690 4.988 6.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.967 3.676 5.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.547 3.534 6.582 1.00 0.00 H new ATOM 912 N LEU A 61 8.626 3.478 1.598 1.00 0.00 N ATOM 913 CA LEU A 61 7.528 2.646 2.187 1.00 0.00 C ATOM 914 C LEU A 61 7.171 1.518 1.203 1.00 0.00 C ATOM 915 O LEU A 61 7.281 0.352 1.522 1.00 0.00 O ATOM 916 CB LEU A 61 6.320 3.566 2.446 1.00 0.00 C ATOM 917 CG LEU A 61 6.562 4.627 3.587 1.00 0.00 C ATOM 918 CD1 LEU A 61 5.717 4.215 4.804 1.00 0.00 C ATOM 919 CD2 LEU A 61 8.037 4.746 4.080 1.00 0.00 C ATOM 0 H LEU A 61 8.420 4.476 1.547 1.00 0.00 H new ATOM 0 HA LEU A 61 7.836 2.189 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 61 6.069 4.089 1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.458 2.953 2.709 1.00 0.00 H new ATOM 0 HG LEU A 61 6.291 5.592 3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.866 4.933 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.663 4.195 4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 61 6.022 3.224 5.140 1.00 0.00 H new ATOM 0 HD21 LEU A 61 8.099 5.501 4.864 1.00 0.00 H new ATOM 0 HD22 LEU A 61 8.367 3.785 4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.677 5.035 3.246 1.00 0.00 H new ATOM 931 N LYS A 62 6.747 1.908 0.026 1.00 0.00 N ATOM 932 CA LYS A 62 6.364 0.943 -1.051 1.00 0.00 C ATOM 933 C LYS A 62 7.447 -0.143 -1.183 1.00 0.00 C ATOM 934 O LYS A 62 7.183 -1.327 -1.234 1.00 0.00 O ATOM 935 CB LYS A 62 6.204 1.747 -2.355 1.00 0.00 C ATOM 936 CG LYS A 62 5.628 0.859 -3.476 1.00 0.00 C ATOM 937 CD LYS A 62 5.298 1.765 -4.683 1.00 0.00 C ATOM 938 CE LYS A 62 4.701 0.931 -5.828 1.00 0.00 C ATOM 939 NZ LYS A 62 5.708 -0.031 -6.364 1.00 0.00 N ATOM 0 H LYS A 62 6.648 2.888 -0.240 1.00 0.00 H new ATOM 0 HA LYS A 62 5.427 0.437 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.545 2.599 -2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.170 2.148 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.347 0.092 -3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.732 0.343 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.593 2.540 -4.383 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.201 2.271 -5.025 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.827 0.387 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.361 1.591 -6.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.368 -0.424 -7.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.610 0.462 -6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.849 -0.803 -5.681 1.00 0.00 H new