USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=16 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= -0.59 F(o=-2.9,f=-2.1) USER MOD Set 1.2: A 45 ASN : amide:sc= -1.53 K(o=-2.1,f=-2.9) USER MOD Set 2.1: A 16 CYS SG : rot -21:sc= -3.73! USER MOD Set 2.2: A 17 SER OG : rot 82:sc= 0.904 USER MOD Single : A 10 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -172:sc=-0.00577 (180deg=-0.203) USER MOD Single : A 27 HIS : no HD1:sc= -0.0647 X(o=-0.065,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -167:sc=-0.000575 (180deg=-0.204) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -151:sc= -0.26 (180deg=-0.491) USER MOD Single : A 46 THR OG1 : rot -128:sc= 0.00272 USER MOD Single : A 51 LYS NZ :NH3+ -160:sc= -1.68 (180deg=-2.53!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.175 F(o=-2.2,f=-0.18) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -159:sc= -0.064 (180deg=-0.519) USER MOD Single : A 57 LYS NZ :NH3+ -113:sc= -1.62 (180deg=-4.69!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -155:sc= -0.0971 (180deg=-0.732) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 2.078 0.302 -0.669 1.00 0.00 N ATOM 86 CA PRO A 8 1.883 1.323 0.413 1.00 0.00 C ATOM 87 C PRO A 8 1.546 2.709 -0.208 1.00 0.00 C ATOM 88 O PRO A 8 1.589 2.814 -1.419 1.00 0.00 O ATOM 89 CB PRO A 8 3.215 1.271 1.193 1.00 0.00 C ATOM 90 CG PRO A 8 4.228 0.775 0.138 1.00 0.00 C ATOM 91 CD PRO A 8 3.437 -0.315 -0.598 1.00 0.00 C ATOM 0 HA PRO A 8 1.042 1.131 1.080 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.490 2.250 1.585 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.156 0.592 2.044 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.538 1.575 -0.534 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.132 0.378 0.599 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.846 -0.522 -1.587 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.432 -1.258 -0.052 1.00 0.00 H new ATOM 99 N PRO A 9 1.222 3.709 0.595 1.00 0.00 N ATOM 100 CA PRO A 9 0.896 5.101 0.160 1.00 0.00 C ATOM 101 C PRO A 9 1.239 5.555 -1.278 1.00 0.00 C ATOM 102 O PRO A 9 2.236 5.179 -1.862 1.00 0.00 O ATOM 103 CB PRO A 9 1.570 5.911 1.251 1.00 0.00 C ATOM 104 CG PRO A 9 1.151 5.119 2.526 1.00 0.00 C ATOM 105 CD PRO A 9 1.142 3.623 2.086 1.00 0.00 C ATOM 0 HA PRO A 9 -0.182 5.228 0.062 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.652 5.947 1.127 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.218 6.942 1.274 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.853 5.286 3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.169 5.432 2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.986 3.074 2.504 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.236 3.112 2.413 1.00 0.00 H new ATOM 113 N SER A 10 0.369 6.389 -1.785 1.00 0.00 N ATOM 114 CA SER A 10 0.500 6.946 -3.168 1.00 0.00 C ATOM 115 C SER A 10 1.518 8.082 -3.341 1.00 0.00 C ATOM 116 O SER A 10 2.221 8.109 -4.330 1.00 0.00 O ATOM 117 CB SER A 10 -0.885 7.449 -3.614 1.00 0.00 C ATOM 118 OG SER A 10 -1.723 6.308 -3.509 1.00 0.00 O ATOM 0 H SER A 10 -0.455 6.718 -1.281 1.00 0.00 H new ATOM 0 HA SER A 10 0.881 6.129 -3.781 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.237 8.261 -2.978 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.860 7.831 -4.634 1.00 0.00 H new ATOM 0 HG SER A 10 -2.635 6.546 -3.777 1.00 0.00 H new ATOM 124 N ALA A 11 1.543 8.958 -2.365 1.00 0.00 N ATOM 125 CA ALA A 11 2.428 10.175 -2.284 1.00 0.00 C ATOM 126 C ALA A 11 1.403 11.237 -1.877 1.00 0.00 C ATOM 127 O ALA A 11 1.595 12.058 -0.999 1.00 0.00 O ATOM 128 CB ALA A 11 3.021 10.602 -3.642 1.00 0.00 C ATOM 0 H ALA A 11 0.933 8.870 -1.552 1.00 0.00 H new ATOM 0 HA ALA A 11 3.284 10.015 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.646 11.484 -3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.624 9.789 -4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.213 10.835 -4.335 1.00 0.00 H new ATOM 134 N PHE A 12 0.307 11.122 -2.583 1.00 0.00 N ATOM 135 CA PHE A 12 -0.886 11.982 -2.436 1.00 0.00 C ATOM 136 C PHE A 12 -1.674 11.446 -1.236 1.00 0.00 C ATOM 137 O PHE A 12 -2.721 11.962 -0.909 1.00 0.00 O ATOM 138 CB PHE A 12 -1.660 11.864 -3.762 1.00 0.00 C ATOM 139 CG PHE A 12 -3.134 12.277 -3.647 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.529 13.605 -3.724 1.00 0.00 C ATOM 141 CD2 PHE A 12 -4.082 11.310 -3.463 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.869 13.932 -3.612 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.408 11.634 -3.352 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.805 12.949 -3.427 1.00 0.00 C ATOM 0 H PHE A 12 0.196 10.410 -3.305 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.667 13.034 -2.251 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.174 12.485 -4.514 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.605 10.834 -4.115 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.793 14.381 -3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.781 10.274 -3.404 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.178 14.965 -3.671 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.143 10.856 -3.205 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.851 13.205 -3.340 1.00 0.00 H new ATOM 154 N PHE A 13 -1.136 10.434 -0.599 1.00 0.00 N ATOM 155 CA PHE A 13 -1.826 9.844 0.572 1.00 0.00 C ATOM 156 C PHE A 13 -1.363 10.623 1.805 1.00 0.00 C ATOM 157 O PHE A 13 -2.182 11.078 2.573 1.00 0.00 O ATOM 158 CB PHE A 13 -1.448 8.352 0.669 1.00 0.00 C ATOM 159 CG PHE A 13 -2.491 7.635 1.543 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.530 7.815 2.914 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.419 6.797 0.948 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.485 7.167 3.675 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.371 6.150 1.708 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.404 6.334 3.071 1.00 0.00 C ATOM 0 H PHE A 13 -0.248 9.997 -0.846 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.911 9.908 0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.416 7.905 -0.325 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.453 8.241 1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.811 8.464 3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.397 6.649 -0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.512 7.313 4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.090 5.499 1.233 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.148 5.827 3.667 1.00 0.00 H new ATOM 174 N LEU A 14 -0.068 10.774 1.963 1.00 0.00 N ATOM 175 CA LEU A 14 0.479 11.522 3.140 1.00 0.00 C ATOM 176 C LEU A 14 -0.214 12.891 3.213 1.00 0.00 C ATOM 177 O LEU A 14 -0.835 13.276 4.184 1.00 0.00 O ATOM 178 CB LEU A 14 2.025 11.744 2.990 1.00 0.00 C ATOM 179 CG LEU A 14 2.936 10.466 2.854 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.600 9.366 3.884 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.980 9.888 1.419 1.00 0.00 C ATOM 0 H LEU A 14 0.637 10.409 1.323 1.00 0.00 H new ATOM 0 HA LEU A 14 0.296 10.943 4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.191 12.370 2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.368 12.311 3.855 1.00 0.00 H new ATOM 0 HG LEU A 14 3.940 10.825 3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.263 8.514 3.736 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.733 9.759 4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.566 9.048 3.752 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.626 9.010 1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.974 9.605 1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.371 10.641 0.735 1.00 0.00 H new ATOM 193 N PHE A 15 -0.065 13.570 2.115 1.00 0.00 N ATOM 194 CA PHE A 15 -0.646 14.921 1.945 1.00 0.00 C ATOM 195 C PHE A 15 -2.205 14.901 2.059 1.00 0.00 C ATOM 196 O PHE A 15 -2.759 15.696 2.799 1.00 0.00 O ATOM 197 CB PHE A 15 -0.030 15.379 0.579 1.00 0.00 C ATOM 198 CG PHE A 15 -0.892 16.267 -0.305 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.809 15.655 -1.137 1.00 0.00 C ATOM 200 CD2 PHE A 15 -0.753 17.652 -0.325 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.572 16.407 -1.976 1.00 0.00 C ATOM 202 CE2 PHE A 15 -1.536 18.402 -1.184 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.443 17.774 -2.008 1.00 0.00 C ATOM 0 H PHE A 15 0.453 13.231 1.304 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.405 15.643 2.725 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.899 15.909 0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.232 14.487 0.010 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.920 14.581 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.040 18.137 0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.287 15.923 -2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.436 19.477 -1.208 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.054 18.357 -2.681 1.00 0.00 H new ATOM 213 N CYS A 16 -2.885 14.018 1.361 1.00 0.00 N ATOM 214 CA CYS A 16 -4.395 13.983 1.464 1.00 0.00 C ATOM 215 C CYS A 16 -4.847 13.783 2.921 1.00 0.00 C ATOM 216 O CYS A 16 -5.787 14.417 3.359 1.00 0.00 O ATOM 217 CB CYS A 16 -5.018 12.829 0.658 1.00 0.00 C ATOM 218 SG CYS A 16 -4.736 11.138 1.233 1.00 0.00 S ATOM 0 H CYS A 16 -2.474 13.328 0.732 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.729 14.941 1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.095 12.993 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.648 12.899 -0.365 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.689 11.110 2.003 1.00 0.00 H new ATOM 223 N SER A 17 -4.178 12.907 3.636 1.00 0.00 N ATOM 224 CA SER A 17 -4.552 12.653 5.058 1.00 0.00 C ATOM 225 C SER A 17 -4.550 13.967 5.845 1.00 0.00 C ATOM 226 O SER A 17 -5.475 14.273 6.574 1.00 0.00 O ATOM 227 CB SER A 17 -3.543 11.674 5.691 1.00 0.00 C ATOM 228 OG SER A 17 -3.674 10.489 4.916 1.00 0.00 O ATOM 0 H SER A 17 -3.389 12.359 3.292 1.00 0.00 H new ATOM 0 HA SER A 17 -5.552 12.219 5.090 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.527 12.067 5.649 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.771 11.491 6.741 1.00 0.00 H new ATOM 0 HG SER A 17 -3.148 10.576 4.094 1.00 0.00 H new ATOM 234 N GLU A 18 -3.480 14.691 5.646 1.00 0.00 N ATOM 235 CA GLU A 18 -3.275 16.006 6.317 1.00 0.00 C ATOM 236 C GLU A 18 -4.253 17.098 5.822 1.00 0.00 C ATOM 237 O GLU A 18 -4.364 18.151 6.422 1.00 0.00 O ATOM 238 CB GLU A 18 -1.814 16.395 6.055 1.00 0.00 C ATOM 239 CG GLU A 18 -1.467 17.711 6.771 1.00 0.00 C ATOM 240 CD GLU A 18 0.035 18.005 6.603 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.811 17.242 7.157 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.330 18.975 5.924 1.00 0.00 O ATOM 0 H GLU A 18 -2.718 14.415 5.027 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.482 15.919 7.384 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.153 15.601 6.402 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.647 16.503 4.983 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.057 18.529 6.358 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.718 17.639 7.829 1.00 0.00 H new ATOM 249 N TYR A 19 -4.937 16.812 4.747 1.00 0.00 N ATOM 250 CA TYR A 19 -5.913 17.777 4.160 1.00 0.00 C ATOM 251 C TYR A 19 -7.339 17.556 4.606 1.00 0.00 C ATOM 252 O TYR A 19 -7.998 18.510 4.958 1.00 0.00 O ATOM 253 CB TYR A 19 -5.888 17.673 2.637 1.00 0.00 C ATOM 254 CG TYR A 19 -4.953 18.733 2.078 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.609 18.730 2.378 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.463 19.705 1.249 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.781 19.691 1.850 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.640 20.666 0.720 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.288 20.667 1.016 1.00 0.00 C ATOM 260 OH TYR A 19 -2.452 21.628 0.487 1.00 0.00 O ATOM 0 H TYR A 19 -4.859 15.931 4.240 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.600 18.760 4.513 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.554 16.681 2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.892 17.808 2.235 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.205 17.970 3.030 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.517 19.711 1.014 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.728 19.683 2.089 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.049 21.425 0.070 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.971 22.237 -0.079 1.00 0.00 H new ATOM 270 N ARG A 20 -7.758 16.318 4.563 1.00 0.00 N ATOM 271 CA ARG A 20 -9.147 15.936 4.966 1.00 0.00 C ATOM 272 C ARG A 20 -9.850 16.982 5.857 1.00 0.00 C ATOM 273 O ARG A 20 -10.720 17.675 5.379 1.00 0.00 O ATOM 274 CB ARG A 20 -9.095 14.553 5.685 1.00 0.00 C ATOM 275 CG ARG A 20 -9.289 13.418 4.653 1.00 0.00 C ATOM 276 CD ARG A 20 -9.768 12.151 5.389 1.00 0.00 C ATOM 277 NE ARG A 20 -8.674 11.648 6.272 1.00 0.00 N ATOM 278 CZ ARG A 20 -8.385 10.375 6.297 1.00 0.00 C ATOM 279 NH1 ARG A 20 -9.056 9.606 7.111 1.00 0.00 N ATOM 280 NH2 ARG A 20 -7.448 9.909 5.518 1.00 0.00 N ATOM 0 H ARG A 20 -7.181 15.535 4.257 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.746 15.881 4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.139 14.434 6.195 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.872 14.500 6.448 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.018 13.714 3.899 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.353 13.219 4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.655 12.375 5.982 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.051 11.383 4.669 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.151 12.300 6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.783 10.004 7.705 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.853 8.607 7.153 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.945 10.538 4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.219 8.915 5.534 1.00 0.00 H new ATOM 294 N PRO A 21 -9.457 17.103 7.103 1.00 0.00 N ATOM 295 CA PRO A 21 -10.221 17.881 8.118 1.00 0.00 C ATOM 296 C PRO A 21 -10.294 19.396 7.834 1.00 0.00 C ATOM 297 O PRO A 21 -11.106 20.091 8.416 1.00 0.00 O ATOM 298 CB PRO A 21 -9.498 17.543 9.410 1.00 0.00 C ATOM 299 CG PRO A 21 -8.033 17.390 8.942 1.00 0.00 C ATOM 300 CD PRO A 21 -8.213 16.524 7.699 1.00 0.00 C ATOM 0 HA PRO A 21 -11.278 17.615 8.134 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.606 18.332 10.154 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.878 16.626 9.860 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.571 18.350 8.712 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.408 16.908 9.694 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.362 16.598 7.022 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.331 15.470 7.948 1.00 0.00 H new ATOM 308 N LYS A 22 -9.456 19.855 6.941 1.00 0.00 N ATOM 309 CA LYS A 22 -9.411 21.301 6.574 1.00 0.00 C ATOM 310 C LYS A 22 -10.290 21.616 5.369 1.00 0.00 C ATOM 311 O LYS A 22 -10.845 22.694 5.315 1.00 0.00 O ATOM 312 CB LYS A 22 -7.962 21.716 6.244 1.00 0.00 C ATOM 313 CG LYS A 22 -7.029 21.403 7.430 1.00 0.00 C ATOM 314 CD LYS A 22 -5.732 22.224 7.281 1.00 0.00 C ATOM 315 CE LYS A 22 -4.810 21.956 8.483 1.00 0.00 C ATOM 316 NZ LYS A 22 -3.633 22.871 8.428 1.00 0.00 N ATOM 0 H LYS A 22 -8.785 19.273 6.439 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.787 21.859 7.432 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.619 21.187 5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.925 22.781 6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.522 21.646 8.371 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.799 20.338 7.457 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.225 21.956 6.354 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.967 23.287 7.220 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.357 22.107 9.414 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.477 20.918 8.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.012 22.687 9.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.106 22.707 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.959 23.858 8.457 1.00 0.00 H new ATOM 330 N ILE A 23 -10.425 20.704 4.438 1.00 0.00 N ATOM 331 CA ILE A 23 -11.287 21.020 3.255 1.00 0.00 C ATOM 332 C ILE A 23 -12.693 20.620 3.637 1.00 0.00 C ATOM 333 O ILE A 23 -13.668 21.201 3.208 1.00 0.00 O ATOM 334 CB ILE A 23 -10.793 20.238 1.986 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.978 18.953 2.325 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.945 21.226 1.172 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.545 18.239 1.028 1.00 0.00 C ATOM 0 H ILE A 23 -9.991 19.781 4.442 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.243 22.079 3.000 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.655 19.878 1.424 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.100 19.216 2.915 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.582 18.281 2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.574 20.733 0.274 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.556 22.083 0.889 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.102 21.565 1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.977 17.343 1.278 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.429 17.960 0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.923 18.909 0.434 1.00 0.00 H new ATOM 349 N LYS A 24 -12.719 19.616 4.459 1.00 0.00 N ATOM 350 CA LYS A 24 -13.966 19.042 4.996 1.00 0.00 C ATOM 351 C LYS A 24 -14.528 20.050 6.022 1.00 0.00 C ATOM 352 O LYS A 24 -15.728 20.184 6.168 1.00 0.00 O ATOM 353 CB LYS A 24 -13.576 17.740 5.634 1.00 0.00 C ATOM 354 CG LYS A 24 -14.826 16.973 6.111 1.00 0.00 C ATOM 355 CD LYS A 24 -14.422 15.683 6.865 1.00 0.00 C ATOM 356 CE LYS A 24 -13.527 14.772 5.993 1.00 0.00 C ATOM 357 NZ LYS A 24 -14.203 14.444 4.705 1.00 0.00 N ATOM 0 H LYS A 24 -11.877 19.149 4.795 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.735 18.861 4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.020 17.132 4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.913 17.927 6.479 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.422 17.610 6.764 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.452 16.719 5.255 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.892 15.946 7.780 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.318 15.138 7.161 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.578 15.269 5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.299 13.853 6.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.649 13.727 4.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.156 14.074 4.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.277 15.303 4.123 1.00 0.00 H new ATOM 371 N GLY A 25 -13.618 20.725 6.688 1.00 0.00 N ATOM 372 CA GLY A 25 -13.990 21.738 7.722 1.00 0.00 C ATOM 373 C GLY A 25 -14.562 22.996 7.066 1.00 0.00 C ATOM 374 O GLY A 25 -15.512 23.580 7.552 1.00 0.00 O ATOM 0 H GLY A 25 -12.613 20.611 6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.724 21.313 8.407 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.113 21.998 8.315 1.00 0.00 H new ATOM 378 N GLU A 26 -13.952 23.370 5.973 1.00 0.00 N ATOM 379 CA GLU A 26 -14.380 24.574 5.206 1.00 0.00 C ATOM 380 C GLU A 26 -15.648 24.278 4.405 1.00 0.00 C ATOM 381 O GLU A 26 -16.585 25.052 4.400 1.00 0.00 O ATOM 382 CB GLU A 26 -13.260 24.975 4.237 1.00 0.00 C ATOM 383 CG GLU A 26 -11.980 25.371 4.996 1.00 0.00 C ATOM 384 CD GLU A 26 -12.071 26.822 5.504 1.00 0.00 C ATOM 385 OE1 GLU A 26 -12.842 27.046 6.422 1.00 0.00 O ATOM 386 OE2 GLU A 26 -11.358 27.633 4.937 1.00 0.00 O ATOM 0 H GLU A 26 -13.155 22.877 5.571 1.00 0.00 H new ATOM 0 HA GLU A 26 -14.585 25.383 5.907 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.044 24.146 3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.592 25.809 3.619 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.827 24.695 5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.116 25.264 4.341 1.00 0.00 H new ATOM 393 N HIS A 27 -15.612 23.148 3.750 1.00 0.00 N ATOM 394 CA HIS A 27 -16.740 22.677 2.903 1.00 0.00 C ATOM 395 C HIS A 27 -17.208 21.280 3.363 1.00 0.00 C ATOM 396 O HIS A 27 -16.888 20.283 2.740 1.00 0.00 O ATOM 397 CB HIS A 27 -16.260 22.629 1.438 1.00 0.00 C ATOM 398 CG HIS A 27 -15.383 23.850 1.135 1.00 0.00 C ATOM 399 ND1 HIS A 27 -15.804 25.064 1.003 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.012 23.937 0.951 1.00 0.00 C ATOM 401 CE1 HIS A 27 -14.803 25.845 0.760 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.668 25.188 0.716 1.00 0.00 N ATOM 0 H HIS A 27 -14.816 22.511 3.771 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.585 23.360 2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.697 21.713 1.261 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -17.118 22.611 0.766 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.327 23.103 0.994 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.890 26.911 0.611 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.734 25.560 0.540 1.00 0.00 H new ATOM 410 N PRO A 28 -17.952 21.232 4.442 1.00 0.00 N ATOM 411 CA PRO A 28 -18.697 20.009 4.857 1.00 0.00 C ATOM 412 C PRO A 28 -19.980 19.894 4.001 1.00 0.00 C ATOM 413 O PRO A 28 -21.066 19.691 4.509 1.00 0.00 O ATOM 414 CB PRO A 28 -18.943 20.250 6.345 1.00 0.00 C ATOM 415 CG PRO A 28 -19.201 21.783 6.379 1.00 0.00 C ATOM 416 CD PRO A 28 -18.151 22.357 5.394 1.00 0.00 C ATOM 0 HA PRO A 28 -18.182 19.060 4.707 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.797 19.683 6.716 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.084 19.966 6.953 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.217 22.025 6.066 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.072 22.188 7.383 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.514 23.254 4.892 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.225 22.628 5.901 1.00 0.00 H new ATOM 424 N GLY A 29 -19.778 20.033 2.715 1.00 0.00 N ATOM 425 CA GLY A 29 -20.873 19.960 1.711 1.00 0.00 C ATOM 426 C GLY A 29 -20.555 18.963 0.592 1.00 0.00 C ATOM 427 O GLY A 29 -21.464 18.499 -0.071 1.00 0.00 O ATOM 0 H GLY A 29 -18.858 20.201 2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.800 19.668 2.205 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -21.038 20.948 1.281 1.00 0.00 H new ATOM 431 N LEU A 30 -19.292 18.652 0.405 1.00 0.00 N ATOM 432 CA LEU A 30 -18.904 17.696 -0.668 1.00 0.00 C ATOM 433 C LEU A 30 -18.823 16.255 -0.133 1.00 0.00 C ATOM 434 O LEU A 30 -19.107 15.989 1.021 1.00 0.00 O ATOM 435 CB LEU A 30 -17.515 18.072 -1.265 1.00 0.00 C ATOM 436 CG LEU A 30 -16.850 19.363 -0.729 1.00 0.00 C ATOM 437 CD1 LEU A 30 -15.405 19.425 -1.285 1.00 0.00 C ATOM 438 CD2 LEU A 30 -17.619 20.599 -1.235 1.00 0.00 C ATOM 0 H LEU A 30 -18.516 19.023 0.954 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.673 17.755 -1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.833 17.240 -1.088 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -17.625 18.170 -2.345 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.854 19.355 0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.914 20.327 -0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.849 18.549 -0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -15.435 19.442 -2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.145 21.504 -0.854 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.606 20.614 -2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -18.650 20.554 -0.885 1.00 0.00 H new ATOM 450 N SER A 31 -18.427 15.380 -1.021 1.00 0.00 N ATOM 451 CA SER A 31 -18.280 13.925 -0.717 1.00 0.00 C ATOM 452 C SER A 31 -16.818 13.513 -0.851 1.00 0.00 C ATOM 453 O SER A 31 -15.984 14.299 -1.240 1.00 0.00 O ATOM 454 CB SER A 31 -19.134 13.121 -1.703 1.00 0.00 C ATOM 455 OG SER A 31 -20.460 13.555 -1.441 1.00 0.00 O ATOM 0 H SER A 31 -18.190 15.626 -1.982 1.00 0.00 H new ATOM 0 HA SER A 31 -18.611 13.729 0.303 1.00 0.00 H new ATOM 0 HB2 SER A 31 -18.846 13.320 -2.735 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.026 12.048 -1.542 1.00 0.00 H new ATOM 0 HG SER A 31 -21.081 13.087 -2.037 1.00 0.00 H new ATOM 461 N ILE A 32 -16.541 12.278 -0.530 1.00 0.00 N ATOM 462 CA ILE A 32 -15.146 11.741 -0.615 1.00 0.00 C ATOM 463 C ILE A 32 -14.646 11.727 -2.075 1.00 0.00 C ATOM 464 O ILE A 32 -13.489 11.468 -2.337 1.00 0.00 O ATOM 465 CB ILE A 32 -15.173 10.313 -0.003 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.967 10.070 0.927 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.255 9.178 -1.073 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.600 10.249 0.227 1.00 0.00 C ATOM 0 H ILE A 32 -17.234 11.604 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.451 12.374 -0.064 1.00 0.00 H new ATOM 0 HB ILE A 32 -16.092 10.270 0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -14.026 10.756 1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -14.029 9.060 1.332 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.270 8.209 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.165 9.298 -1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.388 9.234 -1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.798 10.063 0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.520 9.544 -0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.517 11.267 -0.154 1.00 0.00 H new ATOM 480 N GLY A 33 -15.549 12.015 -2.968 1.00 0.00 N ATOM 481 CA GLY A 33 -15.226 12.043 -4.428 1.00 0.00 C ATOM 482 C GLY A 33 -14.985 13.480 -4.888 1.00 0.00 C ATOM 483 O GLY A 33 -14.489 13.701 -5.971 1.00 0.00 O ATOM 0 H GLY A 33 -16.519 12.238 -2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.341 11.438 -4.624 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.045 11.604 -4.998 1.00 0.00 H new ATOM 487 N ASP A 34 -15.328 14.417 -4.045 1.00 0.00 N ATOM 488 CA ASP A 34 -15.162 15.869 -4.339 1.00 0.00 C ATOM 489 C ASP A 34 -13.907 16.326 -3.616 1.00 0.00 C ATOM 490 O ASP A 34 -13.075 17.020 -4.154 1.00 0.00 O ATOM 491 CB ASP A 34 -16.398 16.592 -3.815 1.00 0.00 C ATOM 492 CG ASP A 34 -17.647 16.201 -4.622 1.00 0.00 C ATOM 493 OD1 ASP A 34 -18.050 15.056 -4.488 1.00 0.00 O ATOM 494 OD2 ASP A 34 -18.129 17.070 -5.330 1.00 0.00 O ATOM 0 H ASP A 34 -15.732 14.226 -3.128 1.00 0.00 H new ATOM 0 HA ASP A 34 -15.062 16.077 -5.404 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.549 16.348 -2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.246 17.670 -3.873 1.00 0.00 H new ATOM 499 N VAL A 35 -13.827 15.891 -2.394 1.00 0.00 N ATOM 500 CA VAL A 35 -12.688 16.199 -1.485 1.00 0.00 C ATOM 501 C VAL A 35 -11.438 15.568 -2.093 1.00 0.00 C ATOM 502 O VAL A 35 -10.343 16.047 -1.894 1.00 0.00 O ATOM 503 CB VAL A 35 -13.058 15.592 -0.109 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.911 15.677 0.902 1.00 0.00 C ATOM 505 CG2 VAL A 35 -14.265 16.363 0.494 1.00 0.00 C ATOM 0 H VAL A 35 -14.542 15.304 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.494 17.264 -1.359 1.00 0.00 H new ATOM 0 HB VAL A 35 -13.293 14.543 -0.287 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -12.226 15.237 1.848 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -11.047 15.133 0.519 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.642 16.721 1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.524 15.934 1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -14.000 17.412 0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.120 16.284 -0.178 1.00 0.00 H new ATOM 515 N ALA A 36 -11.669 14.515 -2.833 1.00 0.00 N ATOM 516 CA ALA A 36 -10.577 13.765 -3.496 1.00 0.00 C ATOM 517 C ALA A 36 -10.312 14.365 -4.863 1.00 0.00 C ATOM 518 O ALA A 36 -9.173 14.457 -5.269 1.00 0.00 O ATOM 519 CB ALA A 36 -11.012 12.323 -3.621 1.00 0.00 C ATOM 0 H ALA A 36 -12.601 14.138 -3.006 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.657 13.821 -2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.225 11.746 -4.107 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.202 11.913 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.923 12.268 -4.217 1.00 0.00 H new ATOM 525 N LYS A 37 -11.356 14.754 -5.543 1.00 0.00 N ATOM 526 CA LYS A 37 -11.173 15.358 -6.893 1.00 0.00 C ATOM 527 C LYS A 37 -10.452 16.718 -6.815 1.00 0.00 C ATOM 528 O LYS A 37 -9.563 16.996 -7.596 1.00 0.00 O ATOM 529 CB LYS A 37 -12.575 15.486 -7.489 1.00 0.00 C ATOM 530 CG LYS A 37 -12.619 15.821 -8.981 1.00 0.00 C ATOM 531 CD LYS A 37 -12.137 17.254 -9.320 1.00 0.00 C ATOM 532 CE LYS A 37 -12.559 17.606 -10.758 1.00 0.00 C ATOM 533 NZ LYS A 37 -12.001 16.616 -11.725 1.00 0.00 N ATOM 0 H LYS A 37 -12.322 14.680 -5.224 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.538 14.735 -7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.108 14.549 -7.327 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.116 16.259 -6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.002 15.104 -9.522 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.641 15.698 -9.341 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.565 17.970 -8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.053 17.319 -9.221 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.646 17.621 -10.831 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.209 18.607 -11.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.104 16.981 -12.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.994 16.459 -11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.516 15.717 -11.637 1.00 0.00 H new ATOM 547 N LYS A 38 -10.838 17.520 -5.857 1.00 0.00 N ATOM 548 CA LYS A 38 -10.225 18.866 -5.692 1.00 0.00 C ATOM 549 C LYS A 38 -8.810 18.742 -5.154 1.00 0.00 C ATOM 550 O LYS A 38 -7.887 19.283 -5.725 1.00 0.00 O ATOM 551 CB LYS A 38 -11.082 19.704 -4.709 1.00 0.00 C ATOM 552 CG LYS A 38 -11.380 21.089 -5.307 1.00 0.00 C ATOM 553 CD LYS A 38 -12.132 21.932 -4.256 1.00 0.00 C ATOM 554 CE LYS A 38 -12.531 23.280 -4.878 1.00 0.00 C ATOM 555 NZ LYS A 38 -13.182 24.140 -3.848 1.00 0.00 N ATOM 0 H LYS A 38 -11.562 17.294 -5.175 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.188 19.359 -6.663 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.016 19.184 -4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.556 19.815 -3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.452 21.584 -5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.981 20.989 -6.211 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.019 21.400 -3.913 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.500 22.094 -3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.650 23.781 -5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.213 23.118 -5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.450 25.050 -4.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.033 23.664 -3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.518 24.306 -3.065 1.00 0.00 H new ATOM 569 N LEU A 39 -8.638 18.036 -4.074 1.00 0.00 N ATOM 570 CA LEU A 39 -7.262 17.909 -3.537 1.00 0.00 C ATOM 571 C LEU A 39 -6.398 17.058 -4.528 1.00 0.00 C ATOM 572 O LEU A 39 -5.224 17.330 -4.690 1.00 0.00 O ATOM 573 CB LEU A 39 -7.496 17.344 -2.088 1.00 0.00 C ATOM 574 CG LEU A 39 -6.892 15.987 -1.822 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.424 16.200 -1.515 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.505 15.367 -0.552 1.00 0.00 C ATOM 0 H LEU A 39 -9.370 17.554 -3.553 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.674 18.823 -3.455 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.087 18.053 -1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.569 17.288 -1.906 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.065 15.342 -2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.951 15.238 -1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.939 16.674 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.325 16.841 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.059 14.388 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.309 16.016 0.301 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.581 15.257 -0.684 1.00 0.00 H new ATOM 588 N GLY A 40 -6.985 16.075 -5.173 1.00 0.00 N ATOM 589 CA GLY A 40 -6.247 15.196 -6.156 1.00 0.00 C ATOM 590 C GLY A 40 -5.524 15.987 -7.223 1.00 0.00 C ATOM 591 O GLY A 40 -4.384 15.718 -7.551 1.00 0.00 O ATOM 0 H GLY A 40 -7.970 15.835 -5.060 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.527 14.580 -5.616 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.955 14.517 -6.631 1.00 0.00 H new ATOM 595 N GLU A 41 -6.218 16.961 -7.740 1.00 0.00 N ATOM 596 CA GLU A 41 -5.603 17.790 -8.796 1.00 0.00 C ATOM 597 C GLU A 41 -4.606 18.769 -8.188 1.00 0.00 C ATOM 598 O GLU A 41 -3.564 18.992 -8.772 1.00 0.00 O ATOM 599 CB GLU A 41 -6.742 18.496 -9.541 1.00 0.00 C ATOM 600 CG GLU A 41 -7.537 19.472 -8.658 1.00 0.00 C ATOM 601 CD GLU A 41 -8.658 20.140 -9.469 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.579 19.424 -9.829 1.00 0.00 O ATOM 603 OE2 GLU A 41 -8.530 21.334 -9.684 1.00 0.00 O ATOM 0 H GLU A 41 -7.171 17.212 -7.478 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.036 17.182 -9.501 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.328 19.040 -10.390 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.422 17.746 -9.944 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.963 18.938 -7.808 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.869 20.233 -8.254 1.00 0.00 H new ATOM 610 N MET A 42 -4.932 19.319 -7.040 1.00 0.00 N ATOM 611 CA MET A 42 -4.001 20.287 -6.380 1.00 0.00 C ATOM 612 C MET A 42 -2.634 19.631 -6.261 1.00 0.00 C ATOM 613 O MET A 42 -1.622 20.233 -6.544 1.00 0.00 O ATOM 614 CB MET A 42 -4.532 20.609 -5.026 1.00 0.00 C ATOM 615 CG MET A 42 -5.805 21.459 -5.158 1.00 0.00 C ATOM 616 SD MET A 42 -5.596 23.200 -5.619 1.00 0.00 S ATOM 617 CE MET A 42 -6.043 23.092 -7.371 1.00 0.00 C ATOM 0 H MET A 42 -5.800 19.139 -6.535 1.00 0.00 H new ATOM 0 HA MET A 42 -3.916 21.205 -6.962 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.752 19.690 -4.483 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.781 21.149 -4.449 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.450 20.988 -5.900 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.335 21.423 -4.206 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.515 23.865 -7.929 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.765 22.112 -7.758 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.118 23.234 -7.482 1.00 0.00 H new ATOM 627 N TRP A 43 -2.685 18.405 -5.823 1.00 0.00 N ATOM 628 CA TRP A 43 -1.483 17.561 -5.643 1.00 0.00 C ATOM 629 C TRP A 43 -0.685 17.568 -6.929 1.00 0.00 C ATOM 630 O TRP A 43 0.493 17.859 -6.927 1.00 0.00 O ATOM 631 CB TRP A 43 -1.969 16.183 -5.306 1.00 0.00 C ATOM 632 CG TRP A 43 -0.833 15.178 -5.392 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.713 14.278 -6.395 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.192 15.040 -4.530 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.392 13.644 -6.081 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.015 14.022 -4.979 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.505 15.708 -3.353 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.147 13.669 -4.260 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.639 15.356 -2.624 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.461 14.333 -3.080 1.00 0.00 C ATOM 0 H TRP A 43 -3.556 17.937 -5.572 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.834 17.927 -4.848 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.392 16.177 -4.301 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.768 15.896 -5.990 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.364 14.121 -7.242 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.755 12.890 -6.664 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.134 16.504 -3.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.787 12.876 -4.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.878 15.876 -1.708 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.341 14.055 -2.519 1.00 0.00 H new ATOM 651 N ASN A 44 -1.388 17.250 -7.984 1.00 0.00 N ATOM 652 CA ASN A 44 -0.732 17.211 -9.321 1.00 0.00 C ATOM 653 C ASN A 44 -0.018 18.558 -9.602 1.00 0.00 C ATOM 654 O ASN A 44 0.902 18.608 -10.395 1.00 0.00 O ATOM 655 CB ASN A 44 -1.862 16.824 -10.352 1.00 0.00 C ATOM 656 CG ASN A 44 -2.143 17.823 -11.478 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.315 18.396 -11.510 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.312 18.083 -12.326 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.381 17.017 -7.977 1.00 0.00 H new ATOM 0 HA ASN A 44 0.063 16.469 -9.393 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.596 15.869 -10.804 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.788 16.668 -9.798 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.397 17.633 -12.298 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.530 18.751 -13.066 1.00 0.00 H new ATOM 665 N ASN A 45 -0.473 19.594 -8.933 1.00 0.00 N ATOM 666 CA ASN A 45 0.122 20.966 -9.083 1.00 0.00 C ATOM 667 C ASN A 45 0.514 21.544 -7.691 1.00 0.00 C ATOM 668 O ASN A 45 0.370 22.735 -7.477 1.00 0.00 O ATOM 669 CB ASN A 45 -0.909 21.920 -9.735 1.00 0.00 C ATOM 670 CG ASN A 45 -1.786 21.175 -10.730 1.00 0.00 C ATOM 671 OD1 ASN A 45 -1.358 20.761 -11.788 1.00 0.00 O ATOM 672 ND2 ASN A 45 -3.033 20.993 -10.388 1.00 0.00 N ATOM 0 H ASN A 45 -1.250 19.545 -8.274 1.00 0.00 H new ATOM 0 HA ASN A 45 1.010 20.885 -9.710 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.532 22.372 -8.963 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.389 22.733 -10.241 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.666 20.495 -11.014 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.374 21.348 -9.495 1.00 0.00 H new ATOM 679 N THR A 46 1.007 20.731 -6.778 1.00 0.00 N ATOM 680 CA THR A 46 1.373 21.294 -5.431 1.00 0.00 C ATOM 681 C THR A 46 2.632 22.153 -5.569 1.00 0.00 C ATOM 682 O THR A 46 2.679 23.259 -5.067 1.00 0.00 O ATOM 683 CB THR A 46 1.595 20.114 -4.393 1.00 0.00 C ATOM 684 OG1 THR A 46 1.783 20.776 -3.149 1.00 0.00 O ATOM 685 CG2 THR A 46 2.895 19.293 -4.536 1.00 0.00 C ATOM 0 H THR A 46 1.168 19.731 -6.900 1.00 0.00 H new ATOM 0 HA THR A 46 0.563 21.920 -5.058 1.00 0.00 H new ATOM 0 HB THR A 46 0.755 19.432 -4.522 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.608 20.454 -2.729 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.924 18.520 -3.768 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.925 18.827 -5.521 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.756 19.952 -4.420 1.00 0.00 H new ATOM 693 N ALA A 47 3.603 21.603 -6.248 1.00 0.00 N ATOM 694 CA ALA A 47 4.901 22.299 -6.483 1.00 0.00 C ATOM 695 C ALA A 47 5.793 21.367 -7.304 1.00 0.00 C ATOM 696 O ALA A 47 6.357 21.778 -8.297 1.00 0.00 O ATOM 697 CB ALA A 47 5.623 22.617 -5.146 1.00 0.00 C ATOM 0 H ALA A 47 3.548 20.672 -6.661 1.00 0.00 H new ATOM 0 HA ALA A 47 4.709 23.238 -7.002 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.565 23.124 -5.353 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.991 23.262 -4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.821 21.689 -4.609 1.00 0.00 H new ATOM 703 N ALA A 48 5.865 20.145 -6.819 1.00 0.00 N ATOM 704 CA ALA A 48 6.668 19.006 -7.398 1.00 0.00 C ATOM 705 C ALA A 48 8.003 19.008 -6.629 1.00 0.00 C ATOM 706 O ALA A 48 8.776 18.069 -6.675 1.00 0.00 O ATOM 707 CB ALA A 48 6.966 19.178 -8.915 1.00 0.00 C ATOM 0 H ALA A 48 5.358 19.872 -5.977 1.00 0.00 H new ATOM 0 HA ALA A 48 6.105 18.078 -7.299 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.546 18.327 -9.271 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.027 19.233 -9.466 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.534 20.095 -9.073 1.00 0.00 H new ATOM 713 N ASP A 49 8.195 20.107 -5.941 1.00 0.00 N ATOM 714 CA ASP A 49 9.382 20.386 -5.104 1.00 0.00 C ATOM 715 C ASP A 49 8.888 20.321 -3.639 1.00 0.00 C ATOM 716 O ASP A 49 9.668 20.416 -2.712 1.00 0.00 O ATOM 717 CB ASP A 49 9.895 21.786 -5.476 1.00 0.00 C ATOM 718 CG ASP A 49 11.116 22.170 -4.620 1.00 0.00 C ATOM 719 OD1 ASP A 49 12.121 21.494 -4.761 1.00 0.00 O ATOM 720 OD2 ASP A 49 10.972 23.117 -3.864 1.00 0.00 O ATOM 0 H ASP A 49 7.518 20.870 -5.935 1.00 0.00 H new ATOM 0 HA ASP A 49 10.200 19.680 -5.248 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.164 21.810 -6.532 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.101 22.519 -5.333 1.00 0.00 H new ATOM 725 N ASP A 50 7.590 20.154 -3.501 1.00 0.00 N ATOM 726 CA ASP A 50 6.919 20.062 -2.170 1.00 0.00 C ATOM 727 C ASP A 50 6.393 18.628 -2.023 1.00 0.00 C ATOM 728 O ASP A 50 5.918 18.237 -0.974 1.00 0.00 O ATOM 729 CB ASP A 50 5.745 21.052 -2.113 1.00 0.00 C ATOM 730 CG ASP A 50 5.047 20.984 -0.741 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.713 21.311 0.228 1.00 0.00 O ATOM 732 OD2 ASP A 50 3.887 20.601 -0.740 1.00 0.00 O ATOM 0 H ASP A 50 6.949 20.075 -4.291 1.00 0.00 H new ATOM 0 HA ASP A 50 7.615 20.304 -1.367 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.106 22.064 -2.294 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.030 20.823 -2.903 1.00 0.00 H new ATOM 737 N LYS A 51 6.503 17.886 -3.094 1.00 0.00 N ATOM 738 CA LYS A 51 6.043 16.477 -3.105 1.00 0.00 C ATOM 739 C LYS A 51 7.196 15.694 -2.525 1.00 0.00 C ATOM 740 O LYS A 51 6.967 14.879 -1.666 1.00 0.00 O ATOM 741 CB LYS A 51 5.796 15.962 -4.514 1.00 0.00 C ATOM 742 CG LYS A 51 4.652 16.715 -5.180 1.00 0.00 C ATOM 743 CD LYS A 51 4.364 16.019 -6.516 1.00 0.00 C ATOM 744 CE LYS A 51 3.183 16.676 -7.224 1.00 0.00 C ATOM 745 NZ LYS A 51 3.494 18.055 -7.699 1.00 0.00 N ATOM 0 H LYS A 51 6.901 18.209 -3.976 1.00 0.00 H new ATOM 0 HA LYS A 51 5.107 16.381 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.703 16.072 -5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.564 14.898 -4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.766 16.708 -4.545 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.921 17.759 -5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.247 16.065 -7.153 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.150 14.964 -6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.886 16.061 -8.074 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.332 16.713 -6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.608 18.576 -7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.062 18.549 -6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.029 18.003 -8.589 1.00 0.00 H new ATOM 759 N GLN A 52 8.378 15.964 -3.023 1.00 0.00 N ATOM 760 CA GLN A 52 9.631 15.286 -2.560 1.00 0.00 C ATOM 761 C GLN A 52 9.549 14.709 -1.122 1.00 0.00 C ATOM 762 O GLN A 52 9.727 13.521 -0.982 1.00 0.00 O ATOM 763 CB GLN A 52 10.807 16.313 -2.681 1.00 0.00 C ATOM 764 CG GLN A 52 12.025 15.663 -3.387 1.00 0.00 C ATOM 765 CD GLN A 52 11.731 15.317 -4.865 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.558 15.566 -5.387 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.581 14.807 -5.567 1.00 0.00 N flip ATOM 0 H GLN A 52 8.531 16.653 -3.760 1.00 0.00 H new ATOM 0 HA GLN A 52 9.794 14.417 -3.198 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.478 17.187 -3.242 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.097 16.661 -1.690 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.876 16.342 -3.338 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.310 14.756 -2.854 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.504 14.603 -5.184 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.372 14.583 -6.540 1.00 0.00 H new ATOM 776 N PRO A 53 9.286 15.508 -0.105 1.00 0.00 N ATOM 777 CA PRO A 53 9.101 15.022 1.299 1.00 0.00 C ATOM 778 C PRO A 53 8.150 13.826 1.456 1.00 0.00 C ATOM 779 O PRO A 53 8.451 12.863 2.133 1.00 0.00 O ATOM 780 CB PRO A 53 8.620 16.261 2.063 1.00 0.00 C ATOM 781 CG PRO A 53 8.062 17.176 0.952 1.00 0.00 C ATOM 782 CD PRO A 53 9.099 16.985 -0.158 1.00 0.00 C ATOM 0 HA PRO A 53 10.034 14.614 1.688 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.855 16.008 2.797 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.435 16.740 2.605 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.064 16.874 0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.993 18.215 1.274 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.734 17.322 -1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.023 17.527 0.041 1.00 0.00 H new ATOM 790 N TYR A 54 7.028 13.952 0.803 1.00 0.00 N ATOM 791 CA TYR A 54 5.972 12.888 0.844 1.00 0.00 C ATOM 792 C TYR A 54 6.377 11.749 -0.088 1.00 0.00 C ATOM 793 O TYR A 54 6.422 10.598 0.298 1.00 0.00 O ATOM 794 CB TYR A 54 4.622 13.483 0.386 1.00 0.00 C ATOM 795 CG TYR A 54 4.124 14.580 1.347 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.038 14.363 2.713 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.745 15.814 0.852 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.584 15.358 3.556 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.293 16.808 1.695 1.00 0.00 C ATOM 800 CZ TYR A 54 3.210 16.588 3.055 1.00 0.00 C ATOM 801 OH TYR A 54 2.758 17.581 3.901 1.00 0.00 O ATOM 0 H TYR A 54 6.789 14.762 0.230 1.00 0.00 H new ATOM 0 HA TYR A 54 5.868 12.509 1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.729 13.899 -0.616 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.878 12.689 0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.329 13.407 3.122 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.804 16.002 -0.210 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.521 15.172 4.618 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.002 17.765 1.288 1.00 0.00 H new ATOM 0 HH TYR A 54 2.539 18.381 3.379 1.00 0.00 H new ATOM 811 N GLU A 55 6.655 12.113 -1.307 1.00 0.00 N ATOM 812 CA GLU A 55 7.069 11.122 -2.338 1.00 0.00 C ATOM 813 C GLU A 55 8.211 10.194 -1.881 1.00 0.00 C ATOM 814 O GLU A 55 8.075 8.988 -1.897 1.00 0.00 O ATOM 815 CB GLU A 55 7.470 11.922 -3.595 1.00 0.00 C ATOM 816 CG GLU A 55 6.365 11.774 -4.667 1.00 0.00 C ATOM 817 CD GLU A 55 6.807 12.434 -5.989 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.797 11.969 -6.528 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.136 13.372 -6.388 1.00 0.00 O ATOM 0 H GLU A 55 6.612 13.076 -1.639 1.00 0.00 H new ATOM 0 HA GLU A 55 6.234 10.450 -2.539 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.610 12.973 -3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.421 11.559 -3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.150 10.718 -4.834 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.443 12.235 -4.314 1.00 0.00 H new ATOM 826 N LYS A 56 9.306 10.782 -1.479 1.00 0.00 N ATOM 827 CA LYS A 56 10.498 10.018 -1.008 1.00 0.00 C ATOM 828 C LYS A 56 10.148 9.098 0.176 1.00 0.00 C ATOM 829 O LYS A 56 10.811 8.104 0.406 1.00 0.00 O ATOM 830 CB LYS A 56 11.581 11.048 -0.617 1.00 0.00 C ATOM 831 CG LYS A 56 12.923 10.393 -0.188 1.00 0.00 C ATOM 832 CD LYS A 56 13.479 9.467 -1.303 1.00 0.00 C ATOM 833 CE LYS A 56 14.917 9.028 -0.952 1.00 0.00 C ATOM 834 NZ LYS A 56 15.831 10.203 -1.009 1.00 0.00 N ATOM 0 H LYS A 56 9.427 11.795 -1.457 1.00 0.00 H new ATOM 0 HA LYS A 56 10.863 9.365 -1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.762 11.713 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.208 11.665 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 56 13.653 11.170 0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.774 9.817 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 56 12.839 8.592 -1.414 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.472 9.990 -2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.939 8.586 0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.253 8.260 -1.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.811 9.875 -1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.568 10.808 -1.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.753 10.747 -0.126 1.00 0.00 H new ATOM 848 N LYS A 57 9.102 9.447 0.887 1.00 0.00 N ATOM 849 CA LYS A 57 8.686 8.623 2.060 1.00 0.00 C ATOM 850 C LYS A 57 7.956 7.423 1.452 1.00 0.00 C ATOM 851 O LYS A 57 8.300 6.290 1.728 1.00 0.00 O ATOM 852 CB LYS A 57 7.770 9.490 2.948 1.00 0.00 C ATOM 853 CG LYS A 57 7.548 8.781 4.305 1.00 0.00 C ATOM 854 CD LYS A 57 6.652 9.610 5.272 1.00 0.00 C ATOM 855 CE LYS A 57 7.260 10.999 5.594 1.00 0.00 C ATOM 856 NZ LYS A 57 7.060 11.940 4.454 1.00 0.00 N ATOM 0 H LYS A 57 8.521 10.265 0.704 1.00 0.00 H new ATOM 0 HA LYS A 57 9.507 8.281 2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.221 10.470 3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.814 9.655 2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.087 7.808 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.513 8.597 4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.666 9.742 4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.511 9.054 6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.796 11.405 6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.325 10.896 5.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.981 12.172 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.452 11.494 3.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.608 12.811 4.798 1.00 0.00 H new ATOM 870 N ALA A 58 6.965 7.703 0.640 1.00 0.00 N ATOM 871 CA ALA A 58 6.180 6.616 -0.032 1.00 0.00 C ATOM 872 C ALA A 58 7.188 5.606 -0.613 1.00 0.00 C ATOM 873 O ALA A 58 7.079 4.415 -0.400 1.00 0.00 O ATOM 874 CB ALA A 58 5.331 7.224 -1.152 1.00 0.00 C ATOM 0 H ALA A 58 6.662 8.650 0.411 1.00 0.00 H new ATOM 0 HA ALA A 58 5.515 6.118 0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.759 6.437 -1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.647 7.961 -0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.982 7.708 -1.880 1.00 0.00 H new ATOM 880 N ALA A 59 8.142 6.144 -1.340 1.00 0.00 N ATOM 881 CA ALA A 59 9.221 5.325 -1.976 1.00 0.00 C ATOM 882 C ALA A 59 9.819 4.388 -0.915 1.00 0.00 C ATOM 883 O ALA A 59 9.758 3.187 -1.069 1.00 0.00 O ATOM 884 CB ALA A 59 10.303 6.270 -2.531 1.00 0.00 C ATOM 0 H ALA A 59 8.217 7.145 -1.522 1.00 0.00 H new ATOM 0 HA ALA A 59 8.819 4.728 -2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 59 11.095 5.683 -2.997 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.860 6.935 -3.272 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.721 6.862 -1.717 1.00 0.00 H new ATOM 890 N LYS A 60 10.382 4.969 0.120 1.00 0.00 N ATOM 891 CA LYS A 60 11.001 4.196 1.245 1.00 0.00 C ATOM 892 C LYS A 60 10.156 2.957 1.606 1.00 0.00 C ATOM 893 O LYS A 60 10.684 1.885 1.825 1.00 0.00 O ATOM 894 CB LYS A 60 11.139 5.145 2.462 1.00 0.00 C ATOM 895 CG LYS A 60 11.961 4.463 3.583 1.00 0.00 C ATOM 896 CD LYS A 60 12.121 5.401 4.808 1.00 0.00 C ATOM 897 CE LYS A 60 12.965 6.648 4.463 1.00 0.00 C ATOM 898 NZ LYS A 60 13.162 7.477 5.688 1.00 0.00 N ATOM 0 H LYS A 60 10.439 5.981 0.233 1.00 0.00 H new ATOM 0 HA LYS A 60 11.982 3.830 0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.626 6.071 2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.151 5.413 2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.468 3.540 3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.944 4.188 3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.137 5.713 5.159 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.593 4.856 5.625 1.00 0.00 H new ATOM 0 HE2 LYS A 60 13.931 6.345 4.058 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.466 7.235 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.730 8.315 5.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.237 7.778 6.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.656 6.916 6.411 1.00 0.00 H new ATOM 912 N LEU A 61 8.859 3.142 1.658 1.00 0.00 N ATOM 913 CA LEU A 61 7.966 1.988 2.001 1.00 0.00 C ATOM 914 C LEU A 61 7.853 1.041 0.794 1.00 0.00 C ATOM 915 O LEU A 61 8.072 -0.141 0.963 1.00 0.00 O ATOM 916 CB LEU A 61 6.604 2.562 2.417 1.00 0.00 C ATOM 917 CG LEU A 61 6.845 3.719 3.446 1.00 0.00 C ATOM 918 CD1 LEU A 61 5.501 4.215 3.970 1.00 0.00 C ATOM 919 CD2 LEU A 61 7.773 3.290 4.623 1.00 0.00 C ATOM 0 H LEU A 61 8.385 4.027 1.481 1.00 0.00 H new ATOM 0 HA LEU A 61 8.371 1.401 2.826 1.00 0.00 H new ATOM 0 HB2 LEU A 61 6.068 2.936 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.984 1.783 2.861 1.00 0.00 H new ATOM 0 HG LEU A 61 7.361 4.527 2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.664 5.020 4.686 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.901 4.585 3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.976 3.395 4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.906 4.129 5.306 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.320 2.455 5.158 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.743 2.985 4.229 1.00 0.00 H new ATOM 931 N LYS A 62 7.507 1.538 -0.373 1.00 0.00 N ATOM 932 CA LYS A 62 7.403 0.659 -1.595 1.00 0.00 C ATOM 933 C LYS A 62 8.628 -0.289 -1.597 1.00 0.00 C ATOM 934 O LYS A 62 8.538 -1.484 -1.785 1.00 0.00 O ATOM 935 CB LYS A 62 7.400 1.561 -2.851 1.00 0.00 C ATOM 936 CG LYS A 62 7.638 0.720 -4.136 1.00 0.00 C ATOM 937 CD LYS A 62 7.477 1.604 -5.396 1.00 0.00 C ATOM 938 CE LYS A 62 5.990 1.925 -5.643 1.00 0.00 C ATOM 939 NZ LYS A 62 5.258 0.656 -5.919 1.00 0.00 N ATOM 0 H LYS A 62 7.290 2.521 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 62 6.487 0.068 -1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.447 2.085 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.176 2.321 -2.760 1.00 0.00 H new ATOM 0 HG2 LYS A 62 8.637 0.285 -4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.931 -0.109 -4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.039 2.530 -5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 62 7.893 1.091 -6.263 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.563 2.424 -4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.888 2.609 -6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.408 0.861 -6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.875 0.007 -6.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.979 0.213 -5.020 1.00 0.00 H new