USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot -100:sc= -1.12! USER MOD Set 1.2: A 34 CYS SG : rot -161:sc= 2.89 USER MOD Set 1.3: A 38 TYR OH : rot -119:sc= 0.0178 USER MOD Set 1.4: A 43 CYS SG : rot -138:sc= -0.701 USER MOD Set 2.1: A 8 CYS SG : rot 158:sc= -1.58! USER MOD Set 2.2: A 15 TYR OH : rot 109:sc= -1.64! USER MOD Set 2.3: A 21 CYS SG : rot 30:sc= 1.89 USER MOD Single : A 6 SER OG : rot 180:sc= -0.231 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.008 X(o=-0.008,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= -2.15! (180deg=-2.59!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 82:sc= 0.67 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 28:sc= 0.989 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.631 13.883 -2.858 1.00 0.00 N ATOM 74 CA PHE A 5 -1.316 12.786 -2.113 1.00 0.00 C ATOM 75 C PHE A 5 -0.550 12.460 -0.827 1.00 0.00 C ATOM 76 O PHE A 5 0.134 13.297 -0.273 1.00 0.00 O ATOM 77 CB PHE A 5 -1.298 11.590 -3.065 1.00 0.00 C ATOM 78 CG PHE A 5 -1.854 12.006 -4.407 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.238 12.065 -4.602 1.00 0.00 C ATOM 80 CD2 PHE A 5 -0.984 12.332 -5.455 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.755 12.451 -5.845 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.500 12.718 -6.697 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.885 12.777 -6.893 1.00 0.00 C ATOM 0 HA PHE A 5 -2.330 13.058 -1.818 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.280 11.219 -3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.890 10.773 -2.651 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.908 11.813 -3.794 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.084 12.285 -5.305 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.823 12.497 -5.995 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.829 12.971 -7.505 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.282 13.074 -7.852 1.00 0.00 H new ATOM 93 N SER A 6 -0.660 11.250 -0.350 1.00 0.00 N ATOM 94 CA SER A 6 0.062 10.875 0.900 1.00 0.00 C ATOM 95 C SER A 6 0.421 9.386 0.878 1.00 0.00 C ATOM 96 O SER A 6 -0.361 8.555 0.462 1.00 0.00 O ATOM 97 CB SER A 6 -0.923 11.172 2.030 1.00 0.00 C ATOM 98 OG SER A 6 -1.247 12.556 2.018 1.00 0.00 O ATOM 0 H SER A 6 -1.217 10.506 -0.770 1.00 0.00 H new ATOM 0 HA SER A 6 0.996 11.425 1.018 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.826 10.574 1.907 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.487 10.897 2.990 1.00 0.00 H new ATOM 0 HG SER A 6 -1.880 12.750 2.741 1.00 0.00 H new ATOM 104 N ARG A 7 1.600 9.044 1.323 1.00 0.00 N ATOM 105 CA ARG A 7 2.009 7.610 1.329 1.00 0.00 C ATOM 106 C ARG A 7 1.685 6.971 2.681 1.00 0.00 C ATOM 107 O ARG A 7 1.724 7.618 3.709 1.00 0.00 O ATOM 108 CB ARG A 7 3.520 7.627 1.095 1.00 0.00 C ATOM 109 CG ARG A 7 3.831 7.027 -0.278 1.00 0.00 C ATOM 110 CD ARG A 7 5.041 7.741 -0.886 1.00 0.00 C ATOM 111 NE ARG A 7 4.592 9.146 -1.095 1.00 0.00 N ATOM 112 CZ ARG A 7 5.371 10.137 -0.759 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.668 9.985 -0.783 1.00 0.00 N ATOM 114 NH2 ARG A 7 4.855 11.280 -0.396 1.00 0.00 N ATOM 0 H ARG A 7 2.298 9.696 1.683 1.00 0.00 H new ATOM 0 HA ARG A 7 1.484 7.030 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.896 8.649 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.026 7.058 1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.035 5.960 -0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.967 7.129 -0.935 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.902 7.697 -0.219 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.342 7.278 -1.826 1.00 0.00 H new ATOM 0 HE ARG A 7 3.675 9.333 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.072 9.092 -1.064 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.277 10.760 -0.520 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.842 11.399 -0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.465 12.054 -0.133 1.00 0.00 H new ATOM 128 N CYS A 8 1.362 5.707 2.691 1.00 0.00 N ATOM 129 CA CYS A 8 1.034 5.029 3.977 1.00 0.00 C ATOM 130 C CYS A 8 2.300 4.437 4.603 1.00 0.00 C ATOM 131 O CYS A 8 2.845 3.470 4.107 1.00 0.00 O ATOM 132 CB CYS A 8 0.053 3.919 3.601 1.00 0.00 C ATOM 133 SG CYS A 8 -1.569 4.642 3.254 1.00 0.00 S ATOM 0 H CYS A 8 1.311 5.114 1.863 1.00 0.00 H new ATOM 0 HA CYS A 8 0.611 5.717 4.709 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.417 3.378 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.025 3.197 4.414 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.253 3.832 2.502 1.00 0.00 H new ATOM 138 N PRO A 9 2.726 5.041 5.680 1.00 0.00 N ATOM 139 CA PRO A 9 3.941 4.570 6.389 1.00 0.00 C ATOM 140 C PRO A 9 3.651 3.268 7.141 1.00 0.00 C ATOM 141 O PRO A 9 2.531 2.796 7.176 1.00 0.00 O ATOM 142 CB PRO A 9 4.246 5.703 7.364 1.00 0.00 C ATOM 143 CG PRO A 9 2.935 6.387 7.587 1.00 0.00 C ATOM 144 CD PRO A 9 2.121 6.208 6.331 1.00 0.00 C ATOM 0 HA PRO A 9 4.773 4.354 5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.655 5.320 8.299 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.984 6.390 6.951 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.418 5.958 8.445 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.084 7.445 7.801 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.069 6.038 6.558 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.171 7.091 5.694 1.00 0.00 H new ATOM 152 N LYS A 10 4.651 2.684 7.743 1.00 0.00 N ATOM 153 CA LYS A 10 4.432 1.414 8.491 1.00 0.00 C ATOM 154 C LYS A 10 3.563 1.668 9.727 1.00 0.00 C ATOM 155 O LYS A 10 2.881 0.787 10.211 1.00 0.00 O ATOM 156 CB LYS A 10 5.830 0.952 8.904 1.00 0.00 C ATOM 157 CG LYS A 10 6.392 1.905 9.961 1.00 0.00 C ATOM 158 CD LYS A 10 7.899 1.677 10.105 1.00 0.00 C ATOM 159 CE LYS A 10 8.160 0.675 11.234 1.00 0.00 C ATOM 160 NZ LYS A 10 9.532 0.157 10.977 1.00 0.00 N ATOM 0 H LYS A 10 5.610 3.032 7.749 1.00 0.00 H new ATOM 0 HA LYS A 10 3.916 0.666 7.890 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.787 -0.063 9.300 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.488 0.927 8.035 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.196 2.938 9.675 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.895 1.739 10.917 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.312 1.301 9.169 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.401 2.620 10.319 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.095 1.155 12.211 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.426 -0.130 11.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.784 -0.537 11.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.561 -0.300 10.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.210 0.945 10.998 1.00 0.00 H new ATOM 174 N GLN A 11 3.586 2.867 10.243 1.00 0.00 N ATOM 175 CA GLN A 11 2.765 3.178 11.447 1.00 0.00 C ATOM 176 C GLN A 11 1.275 3.010 11.138 1.00 0.00 C ATOM 177 O GLN A 11 0.443 3.022 12.023 1.00 0.00 O ATOM 178 CB GLN A 11 3.083 4.637 11.776 1.00 0.00 C ATOM 179 CG GLN A 11 2.550 4.978 13.168 1.00 0.00 C ATOM 180 CD GLN A 11 3.718 5.333 14.089 1.00 0.00 C ATOM 181 OE1 GLN A 11 4.028 6.493 14.277 1.00 0.00 O ATOM 182 NE2 GLN A 11 4.385 4.377 14.676 1.00 0.00 N ATOM 0 H GLN A 11 4.138 3.645 9.882 1.00 0.00 H new ATOM 0 HA GLN A 11 2.990 2.512 12.280 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.160 4.802 11.737 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.633 5.294 11.032 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.854 5.814 13.107 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.997 4.131 13.575 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.125 3.403 14.519 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.166 4.604 15.292 1.00 0.00 H new ATOM 191 N TYR A 12 0.929 2.856 9.888 1.00 0.00 N ATOM 192 CA TYR A 12 -0.510 2.691 9.531 1.00 0.00 C ATOM 193 C TYR A 12 -0.681 1.561 8.512 1.00 0.00 C ATOM 194 O TYR A 12 -1.719 1.418 7.899 1.00 0.00 O ATOM 195 CB TYR A 12 -0.922 4.030 8.919 1.00 0.00 C ATOM 196 CG TYR A 12 -1.413 4.952 10.008 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.710 4.812 10.512 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.568 5.947 10.515 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.165 5.667 11.523 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.022 6.803 11.525 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.320 6.663 12.030 1.00 0.00 C ATOM 202 OH TYR A 12 -2.768 7.507 13.026 1.00 0.00 O ATOM 0 H TYR A 12 1.578 2.837 9.101 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.120 2.431 10.396 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.076 4.481 8.401 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.706 3.877 8.177 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.361 4.044 10.121 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.434 6.054 10.127 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.167 5.559 11.912 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.371 7.571 11.915 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.057 8.138 13.264 1.00 0.00 H new ATOM 212 N LYS A 13 0.330 0.757 8.326 1.00 0.00 N ATOM 213 CA LYS A 13 0.220 -0.361 7.346 1.00 0.00 C ATOM 214 C LYS A 13 -0.312 -1.621 8.034 1.00 0.00 C ATOM 215 O LYS A 13 0.212 -2.703 7.857 1.00 0.00 O ATOM 216 CB LYS A 13 1.644 -0.590 6.843 1.00 0.00 C ATOM 217 CG LYS A 13 1.824 0.085 5.482 1.00 0.00 C ATOM 218 CD LYS A 13 3.261 -0.117 4.998 1.00 0.00 C ATOM 219 CE LYS A 13 3.549 -1.614 4.867 1.00 0.00 C ATOM 220 NZ LYS A 13 4.984 -1.697 4.475 1.00 0.00 N ATOM 0 H LYS A 13 1.226 0.825 8.809 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.468 -0.128 6.534 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.362 -0.187 7.558 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.843 -1.658 6.759 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.124 -0.335 4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.601 1.149 5.560 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.405 0.377 4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.960 0.339 5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.366 -2.135 5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.907 -2.075 4.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.257 -2.695 4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.127 -1.198 3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.571 -1.256 5.212 1.00 0.00 H new ATOM 234 N HIS A 14 -1.355 -1.498 8.807 1.00 0.00 N ATOM 235 CA HIS A 14 -1.903 -2.701 9.495 1.00 0.00 C ATOM 236 C HIS A 14 -2.870 -3.418 8.559 1.00 0.00 C ATOM 237 O HIS A 14 -3.133 -4.595 8.699 1.00 0.00 O ATOM 238 CB HIS A 14 -2.642 -2.161 10.721 1.00 0.00 C ATOM 239 CG HIS A 14 -1.682 -2.031 11.872 1.00 0.00 C ATOM 240 ND1 HIS A 14 -2.092 -2.143 13.191 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.329 -1.800 11.918 1.00 0.00 C ATOM 242 CE1 HIS A 14 -1.006 -1.979 13.969 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.095 -1.767 13.243 1.00 0.00 N ATOM 0 H HIS A 14 -1.848 -0.625 8.991 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.129 -3.414 9.778 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.086 -1.192 10.493 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.459 -2.830 10.990 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.309 -1.665 11.057 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.023 -2.014 15.048 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.043 -1.614 13.586 1.00 0.00 H new ATOM 251 N TYR A 15 -3.373 -2.722 7.582 1.00 0.00 N ATOM 252 CA TYR A 15 -4.292 -3.368 6.611 1.00 0.00 C ATOM 253 C TYR A 15 -3.475 -3.927 5.443 1.00 0.00 C ATOM 254 O TYR A 15 -4.014 -4.484 4.507 1.00 0.00 O ATOM 255 CB TYR A 15 -5.231 -2.256 6.134 1.00 0.00 C ATOM 256 CG TYR A 15 -4.421 -1.068 5.671 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.610 -1.171 4.534 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.483 0.138 6.379 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.860 -0.069 4.107 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.734 1.240 5.952 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.922 1.137 4.816 1.00 0.00 C ATOM 262 OH TYR A 15 -2.185 2.223 4.395 1.00 0.00 O ATOM 0 H TYR A 15 -3.187 -1.733 7.414 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.852 -4.195 7.048 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.858 -2.620 5.320 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.899 -1.960 6.942 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.563 -2.101 3.987 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.109 0.218 7.255 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.234 -0.149 3.231 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.782 2.170 6.499 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.787 2.905 4.029 1.00 0.00 H new ATOM 272 N CYS A 16 -2.172 -3.783 5.490 1.00 0.00 N ATOM 273 CA CYS A 16 -1.328 -4.308 4.378 1.00 0.00 C ATOM 274 C CYS A 16 0.121 -4.477 4.844 1.00 0.00 C ATOM 275 O CYS A 16 0.917 -3.562 4.767 1.00 0.00 O ATOM 276 CB CYS A 16 -1.415 -3.247 3.281 1.00 0.00 C ATOM 277 SG CYS A 16 -2.773 -3.654 2.156 1.00 0.00 S ATOM 0 H CYS A 16 -1.662 -3.327 6.247 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.666 -5.285 4.031 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.577 -2.264 3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.475 -3.199 2.731 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.296 -4.214 1.084 1.00 0.00 H new ATOM 282 N ILE A 17 0.471 -5.638 5.326 1.00 0.00 N ATOM 283 CA ILE A 17 1.869 -5.860 5.792 1.00 0.00 C ATOM 284 C ILE A 17 2.860 -5.499 4.681 1.00 0.00 C ATOM 285 O ILE A 17 3.423 -4.423 4.665 1.00 0.00 O ATOM 286 CB ILE A 17 1.948 -7.350 6.120 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.123 -7.636 7.376 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.404 -7.743 6.368 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.770 -6.946 8.578 1.00 0.00 C ATOM 0 H ILE A 17 -0.150 -6.442 5.417 1.00 0.00 H new ATOM 0 HA ILE A 17 2.120 -5.242 6.654 1.00 0.00 H new ATOM 0 HB ILE A 17 1.555 -7.928 5.284 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.102 -7.278 7.243 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.064 -8.711 7.548 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.459 -8.806 6.602 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.994 -7.537 5.475 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.799 -7.167 7.204 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.183 -7.149 9.474 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.783 -7.326 8.714 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.806 -5.871 8.404 1.00 0.00 H new ATOM 301 N LYS A 18 3.076 -6.390 3.753 1.00 0.00 N ATOM 302 CA LYS A 18 4.029 -6.096 2.644 1.00 0.00 C ATOM 303 C LYS A 18 3.283 -5.471 1.462 1.00 0.00 C ATOM 304 O LYS A 18 3.140 -6.074 0.416 1.00 0.00 O ATOM 305 CB LYS A 18 4.616 -7.451 2.253 1.00 0.00 C ATOM 306 CG LYS A 18 3.520 -8.324 1.635 1.00 0.00 C ATOM 307 CD LYS A 18 3.815 -9.796 1.927 1.00 0.00 C ATOM 308 CE LYS A 18 5.063 -10.230 1.156 1.00 0.00 C ATOM 309 NZ LYS A 18 5.888 -10.973 2.149 1.00 0.00 N ATOM 0 H LYS A 18 2.634 -7.309 3.714 1.00 0.00 H new ATOM 0 HA LYS A 18 4.804 -5.390 2.941 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.431 -7.315 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.037 -7.943 3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.548 -8.049 2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.472 -8.158 0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.966 -9.942 2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.964 -10.413 1.638 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.803 -10.862 0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.602 -9.369 0.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.841 -11.127 1.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.955 -10.420 3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.444 -11.892 2.351 1.00 0.00 H new ATOM 323 N GLY A 19 2.805 -4.267 1.619 1.00 0.00 N ATOM 324 CA GLY A 19 2.067 -3.611 0.503 1.00 0.00 C ATOM 325 C GLY A 19 2.065 -2.094 0.707 1.00 0.00 C ATOM 326 O GLY A 19 1.953 -1.606 1.815 1.00 0.00 O ATOM 0 H GLY A 19 2.893 -3.711 2.469 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.534 -3.859 -0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.043 -3.984 0.463 1.00 0.00 H new ATOM 330 N ARG A 20 2.183 -1.345 -0.356 1.00 0.00 N ATOM 331 CA ARG A 20 2.179 0.141 -0.225 1.00 0.00 C ATOM 332 C ARG A 20 0.780 0.684 -0.521 1.00 0.00 C ATOM 333 O ARG A 20 0.149 0.300 -1.485 1.00 0.00 O ATOM 334 CB ARG A 20 3.180 0.636 -1.272 1.00 0.00 C ATOM 335 CG ARG A 20 4.514 -0.086 -1.082 1.00 0.00 C ATOM 336 CD ARG A 20 4.657 -1.179 -2.143 1.00 0.00 C ATOM 337 NE ARG A 20 5.975 -0.920 -2.787 1.00 0.00 N ATOM 338 CZ ARG A 20 6.464 -1.779 -3.638 1.00 0.00 C ATOM 339 NH1 ARG A 20 5.947 -2.973 -3.729 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.469 -1.442 -4.398 1.00 0.00 N ATOM 0 H ARG A 20 2.282 -1.697 -1.308 1.00 0.00 H new ATOM 0 HA ARG A 20 2.447 0.471 0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.794 0.452 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.320 1.713 -1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.338 0.623 -1.161 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.564 -0.523 -0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.625 -2.172 -1.694 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.846 -1.132 -2.870 1.00 0.00 H new ATOM 0 HE ARG A 20 6.495 -0.071 -2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.160 -3.235 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.329 -3.645 -4.394 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.872 -0.508 -4.326 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.852 -2.113 -5.064 1.00 0.00 H new ATOM 354 N CYS A 21 0.286 1.566 0.302 1.00 0.00 N ATOM 355 CA CYS A 21 -1.078 2.120 0.067 1.00 0.00 C ATOM 356 C CYS A 21 -1.040 3.650 0.024 1.00 0.00 C ATOM 357 O CYS A 21 -0.368 4.289 0.808 1.00 0.00 O ATOM 358 CB CYS A 21 -1.905 1.637 1.260 1.00 0.00 C ATOM 359 SG CYS A 21 -3.480 2.528 1.309 1.00 0.00 S ATOM 0 H CYS A 21 0.766 1.927 1.126 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.496 1.793 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.085 0.565 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.355 1.800 2.187 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.833 2.853 0.101 1.00 0.00 H new ATOM 364 N ARG A 22 -1.768 4.241 -0.886 1.00 0.00 N ATOM 365 CA ARG A 22 -1.789 5.729 -0.979 1.00 0.00 C ATOM 366 C ARG A 22 -3.164 6.254 -0.557 1.00 0.00 C ATOM 367 O ARG A 22 -4.185 5.748 -0.978 1.00 0.00 O ATOM 368 CB ARG A 22 -1.520 6.045 -2.452 1.00 0.00 C ATOM 369 CG ARG A 22 -0.050 6.430 -2.633 1.00 0.00 C ATOM 370 CD ARG A 22 0.143 7.085 -4.002 1.00 0.00 C ATOM 371 NE ARG A 22 0.356 8.530 -3.710 1.00 0.00 N ATOM 372 CZ ARG A 22 1.024 9.275 -4.549 1.00 0.00 C ATOM 373 NH1 ARG A 22 0.679 9.314 -5.806 1.00 0.00 N ATOM 374 NH2 ARG A 22 2.036 9.983 -4.128 1.00 0.00 N ATOM 0 H ARG A 22 -2.350 3.756 -1.570 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.051 6.197 -0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.759 5.179 -3.070 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.164 6.860 -2.783 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.257 7.116 -1.844 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.581 5.545 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.997 6.658 -4.527 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.729 6.935 -4.638 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.020 8.938 -2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.113 8.762 -6.135 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.202 9.896 -6.460 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.305 9.954 -3.144 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.558 10.565 -4.782 1.00 0.00 H new ATOM 388 N PHE A 23 -3.203 7.258 0.274 1.00 0.00 N ATOM 389 CA PHE A 23 -4.517 7.801 0.723 1.00 0.00 C ATOM 390 C PHE A 23 -4.708 9.233 0.219 1.00 0.00 C ATOM 391 O PHE A 23 -4.008 10.142 0.619 1.00 0.00 O ATOM 392 CB PHE A 23 -4.450 7.777 2.251 1.00 0.00 C ATOM 393 CG PHE A 23 -5.849 7.795 2.817 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.742 8.808 2.446 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.255 6.798 3.712 1.00 0.00 C ATOM 396 CE1 PHE A 23 -8.039 8.823 2.969 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.553 6.814 4.236 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.446 7.827 3.865 1.00 0.00 C ATOM 0 H PHE A 23 -2.384 7.726 0.662 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.354 7.219 0.338 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.921 6.885 2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.888 8.637 2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.429 9.578 1.756 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.567 6.016 3.998 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.727 9.604 2.681 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.866 6.045 4.927 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.447 7.840 4.269 1.00 0.00 H new ATOM 408 N VAL A 24 -5.659 9.444 -0.652 1.00 0.00 N ATOM 409 CA VAL A 24 -5.899 10.820 -1.171 1.00 0.00 C ATOM 410 C VAL A 24 -6.878 11.561 -0.256 1.00 0.00 C ATOM 411 O VAL A 24 -8.026 11.178 -0.122 1.00 0.00 O ATOM 412 CB VAL A 24 -6.508 10.624 -2.560 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.460 11.945 -3.330 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.711 9.562 -3.320 1.00 0.00 C ATOM 0 H VAL A 24 -6.278 8.724 -1.025 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.985 11.412 -1.210 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.544 10.300 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.894 11.805 -4.320 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.027 12.702 -2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.424 12.270 -3.431 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.144 9.421 -4.310 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.675 9.887 -3.420 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.745 8.620 -2.772 1.00 0.00 H new ATOM 424 N VAL A 25 -6.431 12.615 0.376 1.00 0.00 N ATOM 425 CA VAL A 25 -7.329 13.383 1.288 1.00 0.00 C ATOM 426 C VAL A 25 -8.237 14.314 0.481 1.00 0.00 C ATOM 427 O VAL A 25 -9.446 14.211 0.536 1.00 0.00 O ATOM 428 CB VAL A 25 -6.391 14.192 2.183 1.00 0.00 C ATOM 429 CG1 VAL A 25 -7.193 14.832 3.317 1.00 0.00 C ATOM 430 CG2 VAL A 25 -5.326 13.265 2.775 1.00 0.00 C ATOM 0 H VAL A 25 -5.481 12.977 0.299 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.981 12.730 1.867 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.909 14.972 1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.524 15.409 3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.953 15.491 2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.675 14.052 3.907 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.656 13.841 3.414 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.809 12.486 3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.753 12.807 1.969 1.00 0.00 H new ATOM 440 N ALA A 26 -7.664 15.220 -0.272 1.00 0.00 N ATOM 441 CA ALA A 26 -8.504 16.152 -1.085 1.00 0.00 C ATOM 442 C ALA A 26 -9.658 15.375 -1.718 1.00 0.00 C ATOM 443 O ALA A 26 -10.763 15.864 -1.839 1.00 0.00 O ATOM 444 CB ALA A 26 -7.565 16.695 -2.162 1.00 0.00 C ATOM 0 H ALA A 26 -6.657 15.354 -0.359 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.940 16.955 -0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.109 17.389 -2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.731 17.214 -1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.185 15.869 -2.763 1.00 0.00 H new ATOM 450 N GLU A 27 -9.404 14.157 -2.105 1.00 0.00 N ATOM 451 CA GLU A 27 -10.472 13.318 -2.710 1.00 0.00 C ATOM 452 C GLU A 27 -10.524 11.975 -1.981 1.00 0.00 C ATOM 453 O GLU A 27 -9.799 11.059 -2.309 1.00 0.00 O ATOM 454 CB GLU A 27 -10.054 13.127 -4.170 1.00 0.00 C ATOM 455 CG GLU A 27 -11.249 13.409 -5.084 1.00 0.00 C ATOM 456 CD GLU A 27 -11.712 12.104 -5.736 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.878 11.236 -5.936 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.893 11.996 -6.023 1.00 0.00 O ATOM 0 H GLU A 27 -8.494 13.704 -2.027 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.461 13.771 -2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.230 13.797 -4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.695 12.110 -4.327 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.064 13.850 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.971 14.132 -5.851 1.00 0.00 H new ATOM 465 N GLN A 28 -11.362 11.869 -0.981 1.00 0.00 N ATOM 466 CA GLN A 28 -11.464 10.600 -0.197 1.00 0.00 C ATOM 467 C GLN A 28 -11.242 9.376 -1.091 1.00 0.00 C ATOM 468 O GLN A 28 -12.168 8.839 -1.665 1.00 0.00 O ATOM 469 CB GLN A 28 -12.886 10.599 0.365 1.00 0.00 C ATOM 470 CG GLN A 28 -12.895 11.295 1.728 1.00 0.00 C ATOM 471 CD GLN A 28 -14.163 12.141 1.861 1.00 0.00 C ATOM 472 OE1 GLN A 28 -15.229 11.623 2.126 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.091 13.432 1.685 1.00 0.00 N ATOM 0 H GLN A 28 -11.986 12.614 -0.671 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.707 10.548 0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.560 11.111 -0.321 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.249 9.576 0.464 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.854 10.554 2.527 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.012 11.925 1.832 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.196 13.867 1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.930 14.006 1.770 1.00 0.00 H new ATOM 482 N THR A 29 -10.020 8.932 -1.209 1.00 0.00 N ATOM 483 CA THR A 29 -9.743 7.740 -2.064 1.00 0.00 C ATOM 484 C THR A 29 -8.588 6.923 -1.481 1.00 0.00 C ATOM 485 O THR A 29 -7.450 7.079 -1.881 1.00 0.00 O ATOM 486 CB THR A 29 -9.364 8.309 -3.432 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.489 8.967 -3.999 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.918 7.172 -4.352 1.00 0.00 C ATOM 0 H THR A 29 -9.204 9.340 -0.753 1.00 0.00 H new ATOM 0 HA THR A 29 -10.601 7.071 -2.126 1.00 0.00 H new ATOM 0 HB THR A 29 -8.548 9.022 -3.316 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.557 9.873 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.648 7.578 -5.327 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.055 6.669 -3.916 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.733 6.458 -4.469 1.00 0.00 H new ATOM 496 N PRO A 30 -8.927 6.073 -0.549 1.00 0.00 N ATOM 497 CA PRO A 30 -7.915 5.212 0.102 1.00 0.00 C ATOM 498 C PRO A 30 -7.602 3.999 -0.782 1.00 0.00 C ATOM 499 O PRO A 30 -8.301 3.006 -0.755 1.00 0.00 O ATOM 500 CB PRO A 30 -8.601 4.776 1.392 1.00 0.00 C ATOM 501 CG PRO A 30 -10.072 4.866 1.114 1.00 0.00 C ATOM 502 CD PRO A 30 -10.273 5.846 -0.018 1.00 0.00 C ATOM 0 HA PRO A 30 -6.965 5.718 0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.315 3.760 1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.319 5.421 2.224 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.470 3.887 0.846 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.609 5.196 2.004 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.938 5.441 -0.781 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.722 6.774 0.335 1.00 0.00 H new ATOM 510 N SER A 31 -6.562 4.073 -1.565 1.00 0.00 N ATOM 511 CA SER A 31 -6.211 2.923 -2.449 1.00 0.00 C ATOM 512 C SER A 31 -5.095 2.087 -1.814 1.00 0.00 C ATOM 513 O SER A 31 -4.099 2.612 -1.358 1.00 0.00 O ATOM 514 CB SER A 31 -5.731 3.558 -3.752 1.00 0.00 C ATOM 515 OG SER A 31 -5.751 2.582 -4.786 1.00 0.00 O ATOM 0 H SER A 31 -5.940 4.878 -1.632 1.00 0.00 H new ATOM 0 HA SER A 31 -7.056 2.253 -2.609 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.372 4.399 -4.018 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.722 3.952 -3.628 1.00 0.00 H new ATOM 0 HG SER A 31 -5.445 2.987 -5.624 1.00 0.00 H new ATOM 521 N CYS A 32 -5.253 0.792 -1.781 1.00 0.00 N ATOM 522 CA CYS A 32 -4.199 -0.071 -1.173 1.00 0.00 C ATOM 523 C CYS A 32 -3.633 -1.038 -2.217 1.00 0.00 C ATOM 524 O CYS A 32 -4.356 -1.793 -2.837 1.00 0.00 O ATOM 525 CB CYS A 32 -4.910 -0.843 -0.061 1.00 0.00 C ATOM 526 SG CYS A 32 -6.182 -1.908 -0.783 1.00 0.00 S ATOM 0 H CYS A 32 -6.064 0.294 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.360 0.513 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.191 -1.444 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.361 -0.148 0.647 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.839 -2.234 -1.994 1.00 0.00 H new ATOM 531 N VAL A 33 -2.343 -1.022 -2.412 1.00 0.00 N ATOM 532 CA VAL A 33 -1.724 -1.940 -3.412 1.00 0.00 C ATOM 533 C VAL A 33 -0.615 -2.767 -2.753 1.00 0.00 C ATOM 534 O VAL A 33 0.364 -2.233 -2.268 1.00 0.00 O ATOM 535 CB VAL A 33 -1.146 -1.019 -4.487 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.359 -1.847 -5.503 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.288 -0.292 -5.201 1.00 0.00 C ATOM 0 H VAL A 33 -1.689 -0.412 -1.921 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.441 -2.648 -3.827 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.482 -0.291 -4.021 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.052 -1.189 -6.268 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.454 -2.367 -4.997 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.021 -2.576 -5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.878 0.365 -5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.950 -1.023 -5.666 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.850 0.300 -4.479 1.00 0.00 H new ATOM 547 N CYS A 34 -0.765 -4.063 -2.725 1.00 0.00 N ATOM 548 CA CYS A 34 0.277 -4.921 -2.091 1.00 0.00 C ATOM 549 C CYS A 34 1.297 -5.384 -3.134 1.00 0.00 C ATOM 550 O CYS A 34 1.057 -5.318 -4.323 1.00 0.00 O ATOM 551 CB CYS A 34 -0.489 -6.116 -1.523 1.00 0.00 C ATOM 552 SG CYS A 34 -1.907 -5.525 -0.566 1.00 0.00 S ATOM 0 H CYS A 34 -1.563 -4.565 -3.113 1.00 0.00 H new ATOM 0 HA CYS A 34 0.835 -4.388 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.827 -6.763 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.167 -6.714 -0.890 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.314 -6.466 0.233 1.00 0.00 H new ATOM 557 N ASP A 35 2.436 -5.851 -2.697 1.00 0.00 N ATOM 558 CA ASP A 35 3.471 -6.318 -3.665 1.00 0.00 C ATOM 559 C ASP A 35 2.848 -7.277 -4.683 1.00 0.00 C ATOM 560 O ASP A 35 2.219 -8.253 -4.327 1.00 0.00 O ATOM 561 CB ASP A 35 4.513 -7.043 -2.812 1.00 0.00 C ATOM 562 CG ASP A 35 5.895 -6.442 -3.075 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.236 -6.278 -4.235 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.589 -6.158 -2.113 1.00 0.00 O ATOM 0 H ASP A 35 2.694 -5.929 -1.713 1.00 0.00 H new ATOM 0 HA ASP A 35 3.909 -5.496 -4.231 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.260 -6.953 -1.756 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.516 -8.107 -3.049 1.00 0.00 H new ATOM 569 N GLU A 36 3.017 -7.005 -5.949 1.00 0.00 N ATOM 570 CA GLU A 36 2.432 -7.901 -6.989 1.00 0.00 C ATOM 571 C GLU A 36 2.765 -9.365 -6.682 1.00 0.00 C ATOM 572 O GLU A 36 1.929 -10.239 -6.796 1.00 0.00 O ATOM 573 CB GLU A 36 3.087 -7.466 -8.300 1.00 0.00 C ATOM 574 CG GLU A 36 2.714 -8.452 -9.410 1.00 0.00 C ATOM 575 CD GLU A 36 3.987 -8.973 -10.078 1.00 0.00 C ATOM 576 OE1 GLU A 36 4.968 -8.249 -10.085 1.00 0.00 O ATOM 577 OE2 GLU A 36 3.959 -10.089 -10.572 1.00 0.00 O ATOM 0 H GLU A 36 3.534 -6.202 -6.308 1.00 0.00 H new ATOM 0 HA GLU A 36 1.345 -7.827 -7.031 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.759 -6.461 -8.567 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.170 -7.427 -8.182 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.142 -9.282 -8.996 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.078 -7.962 -10.147 1.00 0.00 H new ATOM 584 N GLY A 37 3.981 -9.638 -6.294 1.00 0.00 N ATOM 585 CA GLY A 37 4.365 -11.046 -5.984 1.00 0.00 C ATOM 586 C GLY A 37 4.112 -11.336 -4.504 1.00 0.00 C ATOM 587 O GLY A 37 4.930 -11.932 -3.831 1.00 0.00 O ATOM 0 H GLY A 37 4.724 -8.949 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.790 -11.735 -6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.417 -11.207 -6.221 1.00 0.00 H new ATOM 591 N TYR A 38 2.987 -10.921 -3.989 1.00 0.00 N ATOM 592 CA TYR A 38 2.689 -11.177 -2.551 1.00 0.00 C ATOM 593 C TYR A 38 1.463 -12.092 -2.417 1.00 0.00 C ATOM 594 O TYR A 38 0.726 -12.299 -3.361 1.00 0.00 O ATOM 595 CB TYR A 38 2.434 -9.786 -1.943 1.00 0.00 C ATOM 596 CG TYR A 38 0.953 -9.461 -1.942 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.229 -9.468 -3.141 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.308 -9.156 -0.737 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.139 -9.171 -3.134 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.060 -8.859 -0.731 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.783 -8.866 -1.930 1.00 0.00 C ATOM 602 OH TYR A 38 -3.132 -8.574 -1.923 1.00 0.00 O ATOM 0 H TYR A 38 2.263 -10.417 -4.500 1.00 0.00 H new ATOM 0 HA TYR A 38 3.503 -11.688 -2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.818 -9.754 -0.924 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.976 -9.031 -2.512 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.726 -9.702 -4.071 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.866 -9.150 0.188 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.697 -9.177 -4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.558 -8.624 0.198 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.269 -7.667 -1.578 1.00 0.00 H new ATOM 612 N ILE A 39 1.241 -12.637 -1.253 1.00 0.00 N ATOM 613 CA ILE A 39 0.065 -13.533 -1.059 1.00 0.00 C ATOM 614 C ILE A 39 -0.475 -13.395 0.368 1.00 0.00 C ATOM 615 O ILE A 39 0.177 -12.858 1.241 1.00 0.00 O ATOM 616 CB ILE A 39 0.598 -14.945 -1.297 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.288 -15.008 -2.662 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.563 -15.940 -1.268 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.779 -16.433 -2.921 1.00 0.00 C ATOM 0 H ILE A 39 1.823 -12.501 -0.427 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.756 -13.289 -1.734 1.00 0.00 H new ATOM 0 HB ILE A 39 1.314 -15.198 -0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.595 -14.703 -3.446 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.127 -14.312 -2.690 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.183 -16.947 -1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.055 -15.897 -0.296 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.279 -15.686 -2.049 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.270 -16.478 -3.893 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.486 -16.721 -2.143 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.931 -17.117 -2.911 1.00 0.00 H new ATOM 631 N GLY A 40 -1.663 -13.876 0.609 1.00 0.00 N ATOM 632 CA GLY A 40 -2.247 -13.774 1.977 1.00 0.00 C ATOM 633 C GLY A 40 -3.331 -12.695 1.990 1.00 0.00 C ATOM 634 O GLY A 40 -3.319 -11.779 1.191 1.00 0.00 O ATOM 0 H GLY A 40 -2.256 -14.336 -0.082 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.670 -14.733 2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.468 -13.530 2.699 1.00 0.00 H new ATOM 638 N ALA A 41 -4.271 -12.793 2.891 1.00 0.00 N ATOM 639 CA ALA A 41 -5.355 -11.770 2.950 1.00 0.00 C ATOM 640 C ALA A 41 -4.862 -10.519 3.681 1.00 0.00 C ATOM 641 O ALA A 41 -5.483 -9.475 3.634 1.00 0.00 O ATOM 642 CB ALA A 41 -6.487 -12.437 3.732 1.00 0.00 C ATOM 0 H ALA A 41 -4.335 -13.535 3.587 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.677 -11.452 1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.325 -11.746 3.819 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.811 -13.336 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.133 -12.705 4.727 1.00 0.00 H new ATOM 648 N ARG A 42 -3.749 -10.614 4.356 1.00 0.00 N ATOM 649 CA ARG A 42 -3.217 -9.429 5.088 1.00 0.00 C ATOM 650 C ARG A 42 -1.817 -9.078 4.575 1.00 0.00 C ATOM 651 O ARG A 42 -1.075 -8.354 5.210 1.00 0.00 O ATOM 652 CB ARG A 42 -3.161 -9.865 6.553 1.00 0.00 C ATOM 653 CG ARG A 42 -4.584 -10.030 7.090 1.00 0.00 C ATOM 654 CD ARG A 42 -4.563 -9.996 8.620 1.00 0.00 C ATOM 655 NE ARG A 42 -5.774 -10.757 9.038 1.00 0.00 N ATOM 656 CZ ARG A 42 -5.677 -11.698 9.936 1.00 0.00 C ATOM 657 NH1 ARG A 42 -4.621 -12.464 9.966 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.635 -11.874 10.804 1.00 0.00 N ATOM 0 H ARG A 42 -3.185 -11.461 4.432 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.836 -8.542 4.950 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.615 -10.804 6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.621 -9.125 7.144 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.222 -9.234 6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.007 -10.973 6.743 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.655 -10.453 9.013 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.592 -8.972 8.993 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.680 -10.542 8.621 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.872 -12.327 9.287 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.545 -13.200 10.668 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.461 -11.276 10.781 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.558 -12.610 11.506 1.00 0.00 H new ATOM 672 N CYS A 43 -1.453 -9.586 3.430 1.00 0.00 N ATOM 673 CA CYS A 43 -0.104 -9.283 2.868 1.00 0.00 C ATOM 674 C CYS A 43 0.989 -9.850 3.780 1.00 0.00 C ATOM 675 O CYS A 43 2.091 -9.341 3.833 1.00 0.00 O ATOM 676 CB CYS A 43 -0.017 -7.755 2.818 1.00 0.00 C ATOM 677 SG CYS A 43 -1.559 -7.069 2.164 1.00 0.00 S ATOM 0 H CYS A 43 -2.032 -10.200 2.857 1.00 0.00 H new ATOM 0 HA CYS A 43 0.036 -9.728 1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.172 -7.360 3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.821 -7.450 2.191 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.288 -6.105 1.335 1.00 0.00 H new ATOM 682 N GLU A 44 0.693 -10.898 4.499 1.00 0.00 N ATOM 683 CA GLU A 44 1.718 -11.492 5.405 1.00 0.00 C ATOM 684 C GLU A 44 2.451 -12.639 4.703 1.00 0.00 C ATOM 685 O GLU A 44 3.418 -13.171 5.211 1.00 0.00 O ATOM 686 CB GLU A 44 0.928 -12.020 6.603 1.00 0.00 C ATOM 687 CG GLU A 44 -0.037 -13.111 6.137 1.00 0.00 C ATOM 688 CD GLU A 44 0.301 -14.426 6.840 1.00 0.00 C ATOM 689 OE1 GLU A 44 1.474 -14.753 6.908 1.00 0.00 O ATOM 690 OE2 GLU A 44 -0.618 -15.084 7.297 1.00 0.00 O ATOM 0 H GLU A 44 -0.212 -11.368 4.499 1.00 0.00 H new ATOM 0 HA GLU A 44 2.475 -10.765 5.700 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.610 -12.419 7.354 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.375 -11.207 7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.064 -12.822 6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.033 -13.236 5.056 1.00 0.00 H new ATOM 697 N ARG A 45 1.999 -13.025 3.541 1.00 0.00 N ATOM 698 CA ARG A 45 2.671 -14.141 2.814 1.00 0.00 C ATOM 699 C ARG A 45 3.449 -13.602 1.609 1.00 0.00 C ATOM 700 O ARG A 45 3.182 -12.525 1.116 1.00 0.00 O ATOM 701 CB ARG A 45 1.535 -15.053 2.353 1.00 0.00 C ATOM 702 CG ARG A 45 1.960 -16.516 2.506 1.00 0.00 C ATOM 703 CD ARG A 45 2.729 -16.958 1.259 1.00 0.00 C ATOM 704 NE ARG A 45 1.824 -17.918 0.568 1.00 0.00 N ATOM 705 CZ ARG A 45 1.456 -19.017 1.169 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.334 -19.950 1.419 1.00 0.00 N ATOM 707 NH2 ARG A 45 0.210 -19.184 1.520 1.00 0.00 N ATOM 0 H ARG A 45 1.195 -12.617 3.064 1.00 0.00 H new ATOM 0 HA ARG A 45 3.389 -14.667 3.443 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.638 -14.860 2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.285 -14.843 1.313 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.584 -16.634 3.392 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.083 -17.147 2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.965 -16.108 0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.675 -17.429 1.525 1.00 0.00 H new ATOM 0 HE ARG A 45 1.492 -17.717 -0.375 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.308 -19.821 1.145 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.046 -20.809 1.889 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.477 -18.456 1.325 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.077 -20.043 1.990 1.00 0.00 H new ATOM 721 N VAL A 46 4.408 -14.347 1.131 1.00 0.00 N ATOM 722 CA VAL A 46 5.203 -13.882 -0.043 1.00 0.00 C ATOM 723 C VAL A 46 5.208 -14.959 -1.133 1.00 0.00 C ATOM 724 O VAL A 46 5.050 -16.133 -0.859 1.00 0.00 O ATOM 725 CB VAL A 46 6.614 -13.660 0.498 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.185 -14.986 1.001 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.507 -13.114 -0.619 1.00 0.00 C ATOM 0 H VAL A 46 4.676 -15.258 1.502 1.00 0.00 H new ATOM 0 HA VAL A 46 4.792 -12.977 -0.490 1.00 0.00 H new ATOM 0 HB VAL A 46 6.578 -12.945 1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.192 -14.826 1.387 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.550 -15.377 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.221 -15.702 0.180 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.514 -12.955 -0.234 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.541 -13.830 -1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.102 -12.168 -0.979 1.00 0.00 H new