USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 SER OG : rot 180:sc= 0.0365 USER MOD Single : A 10 HIS : no HD1:sc= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc=-0.00528 USER MOD Single : A 43 GLN : amide:sc= -0.281 K(o=-0.28,f=-1.1) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -3.36 K(o=-3.4,f=-0.78) USER MOD Single : A 56 ASN : amide:sc= -1.01 X(o=-1,f=-0.81!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.084 -5.832 8.670 1.00 0.00 N ATOM 88 CA LEU A 6 2.942 -6.259 7.801 1.00 0.00 C ATOM 89 C LEU A 6 2.335 -5.029 7.116 1.00 0.00 C ATOM 90 O LEU A 6 1.802 -4.158 7.770 1.00 0.00 O ATOM 91 CB LEU A 6 1.867 -6.901 8.695 1.00 0.00 C ATOM 92 CG LEU A 6 1.993 -8.436 8.726 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.459 -8.858 8.930 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.144 -8.979 9.880 1.00 0.00 C ATOM 0 HA LEU A 6 3.292 -6.965 7.048 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.954 -6.508 9.708 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.878 -6.624 8.330 1.00 0.00 H new ATOM 0 HG LEU A 6 1.645 -8.840 7.775 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.525 -9.946 8.949 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.066 -8.472 8.111 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.825 -8.456 9.875 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.225 -10.065 9.912 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.500 -8.561 10.822 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.102 -8.698 9.729 1.00 0.00 H new ATOM 106 N CYS A 7 2.385 -4.963 5.808 1.00 0.00 N ATOM 107 CA CYS A 7 1.793 -3.794 5.087 1.00 0.00 C ATOM 108 C CYS A 7 0.863 -4.272 3.971 1.00 0.00 C ATOM 109 O CYS A 7 1.245 -5.030 3.101 1.00 0.00 O ATOM 110 CB CYS A 7 2.925 -2.955 4.502 1.00 0.00 C ATOM 111 SG CYS A 7 4.014 -2.427 5.849 1.00 0.00 S ATOM 0 H CYS A 7 2.811 -5.669 5.208 1.00 0.00 H new ATOM 0 HA CYS A 7 1.208 -3.193 5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.485 -3.535 3.769 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.521 -2.087 3.980 1.00 0.00 H new ATOM 116 N GLY A 8 -0.359 -3.812 3.994 1.00 0.00 N ATOM 117 CA GLY A 8 -1.344 -4.202 2.947 1.00 0.00 C ATOM 118 C GLY A 8 -1.614 -5.707 2.987 1.00 0.00 C ATOM 119 O GLY A 8 -1.771 -6.294 4.039 1.00 0.00 O ATOM 0 H GLY A 8 -0.720 -3.174 4.704 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.276 -3.657 3.097 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.966 -3.922 1.964 1.00 0.00 H new ATOM 123 N SER A 9 -1.686 -6.327 1.838 1.00 0.00 N ATOM 124 CA SER A 9 -1.966 -7.793 1.776 1.00 0.00 C ATOM 125 C SER A 9 -1.163 -8.535 2.845 1.00 0.00 C ATOM 126 O SER A 9 -1.620 -9.508 3.410 1.00 0.00 O ATOM 127 CB SER A 9 -1.579 -8.324 0.396 1.00 0.00 C ATOM 128 OG SER A 9 -2.090 -7.452 -0.604 1.00 0.00 O ATOM 0 H SER A 9 -1.562 -5.876 0.931 1.00 0.00 H new ATOM 0 HA SER A 9 -3.029 -7.957 1.955 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.495 -8.396 0.312 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.977 -9.329 0.256 1.00 0.00 H new ATOM 0 HG SER A 9 -1.842 -7.789 -1.490 1.00 0.00 H new ATOM 134 N HIS A 10 0.027 -8.090 3.134 1.00 0.00 N ATOM 135 CA HIS A 10 0.837 -8.785 4.167 1.00 0.00 C ATOM 136 C HIS A 10 0.052 -8.789 5.480 1.00 0.00 C ATOM 137 O HIS A 10 0.097 -9.733 6.244 1.00 0.00 O ATOM 138 CB HIS A 10 2.173 -8.045 4.342 1.00 0.00 C ATOM 139 CG HIS A 10 3.246 -9.000 4.798 1.00 0.00 C ATOM 140 ND1 HIS A 10 4.553 -8.918 4.336 1.00 0.00 N ATOM 141 CD2 HIS A 10 3.222 -10.065 5.667 1.00 0.00 C ATOM 142 CE1 HIS A 10 5.255 -9.906 4.921 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.489 -10.629 5.738 1.00 0.00 N ATOM 0 H HIS A 10 0.470 -7.280 2.702 1.00 0.00 H new ATOM 0 HA HIS A 10 1.043 -9.812 3.867 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.466 -7.582 3.400 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.059 -7.242 5.070 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.354 -10.409 6.209 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.305 -10.090 4.750 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.775 -11.431 6.300 1.00 0.00 H new ATOM 151 N LEU A 11 -0.673 -7.736 5.742 1.00 0.00 N ATOM 152 CA LEU A 11 -1.468 -7.671 6.997 1.00 0.00 C ATOM 153 C LEU A 11 -2.641 -8.637 6.884 1.00 0.00 C ATOM 154 O LEU A 11 -2.842 -9.487 7.729 1.00 0.00 O ATOM 155 CB LEU A 11 -1.964 -6.227 7.205 1.00 0.00 C ATOM 156 CG LEU A 11 -2.743 -6.061 8.526 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.046 -6.784 9.698 1.00 0.00 C ATOM 158 CD2 LEU A 11 -2.888 -4.560 8.866 1.00 0.00 C ATOM 0 H LEU A 11 -0.748 -6.917 5.139 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.858 -7.955 7.855 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.111 -5.548 7.201 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.604 -5.941 6.370 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.726 -6.511 8.386 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.626 -6.643 10.610 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.972 -7.849 9.476 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.046 -6.372 9.837 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.439 -4.450 9.800 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.899 -4.114 8.973 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.428 -4.056 8.065 1.00 0.00 H new ATOM 170 N VAL A 12 -3.403 -8.535 5.837 1.00 0.00 N ATOM 171 CA VAL A 12 -4.542 -9.473 5.665 1.00 0.00 C ATOM 172 C VAL A 12 -3.988 -10.891 5.641 1.00 0.00 C ATOM 173 O VAL A 12 -4.349 -11.727 6.446 1.00 0.00 O ATOM 174 CB VAL A 12 -5.251 -9.168 4.335 1.00 0.00 C ATOM 175 CG1 VAL A 12 -6.335 -10.239 3.995 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.891 -7.781 4.442 1.00 0.00 C ATOM 0 H VAL A 12 -3.288 -7.845 5.094 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.256 -9.365 6.481 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.518 -9.192 3.528 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.812 -9.986 3.048 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.865 -11.219 3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.086 -10.260 4.785 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.401 -7.542 3.508 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.611 -7.775 5.260 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.118 -7.037 4.633 1.00 0.00 H new ATOM 186 N GLU A 13 -3.117 -11.165 4.713 1.00 0.00 N ATOM 187 CA GLU A 13 -2.532 -12.529 4.613 1.00 0.00 C ATOM 188 C GLU A 13 -2.133 -13.026 5.999 1.00 0.00 C ATOM 189 O GLU A 13 -2.134 -14.207 6.258 1.00 0.00 O ATOM 190 CB GLU A 13 -1.299 -12.490 3.709 1.00 0.00 C ATOM 191 CG GLU A 13 -1.734 -12.167 2.278 1.00 0.00 C ATOM 192 CD GLU A 13 -0.524 -11.704 1.464 1.00 0.00 C ATOM 193 OE1 GLU A 13 -0.149 -12.410 0.542 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.007 -10.652 1.777 1.00 0.00 O ATOM 0 H GLU A 13 -2.783 -10.499 4.016 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.273 -13.207 4.190 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.595 -11.738 4.066 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.782 -13.449 3.737 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.180 -13.047 1.816 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.498 -11.390 2.286 1.00 0.00 H new ATOM 201 N ALA A 14 -1.795 -12.137 6.896 1.00 0.00 N ATOM 202 CA ALA A 14 -1.401 -12.574 8.265 1.00 0.00 C ATOM 203 C ALA A 14 -2.654 -12.708 9.141 1.00 0.00 C ATOM 204 O ALA A 14 -2.964 -13.775 9.631 1.00 0.00 O ATOM 205 CB ALA A 14 -0.452 -11.524 8.853 1.00 0.00 C ATOM 0 H ALA A 14 -1.775 -11.129 6.739 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.900 -13.541 8.226 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.152 -11.826 9.856 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.432 -11.437 8.221 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.960 -10.561 8.901 1.00 0.00 H new ATOM 211 N LEU A 15 -3.375 -11.635 9.343 1.00 0.00 N ATOM 212 CA LEU A 15 -4.604 -11.707 10.192 1.00 0.00 C ATOM 213 C LEU A 15 -5.436 -12.927 9.793 1.00 0.00 C ATOM 214 O LEU A 15 -6.044 -13.576 10.621 1.00 0.00 O ATOM 215 CB LEU A 15 -5.453 -10.445 9.985 1.00 0.00 C ATOM 216 CG LEU A 15 -4.840 -9.253 10.751 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.240 -7.925 10.086 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.351 -9.247 12.200 1.00 0.00 C ATOM 0 H LEU A 15 -3.167 -10.714 8.958 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.305 -11.786 11.237 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.514 -10.210 8.922 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.471 -10.623 10.331 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.755 -9.357 10.735 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.800 -7.095 10.638 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.878 -7.910 9.058 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.326 -7.829 10.090 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.915 -8.404 12.736 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.437 -9.156 12.202 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.064 -10.177 12.691 1.00 0.00 H new ATOM 230 N TYR A 16 -5.471 -13.237 8.530 1.00 0.00 N ATOM 231 CA TYR A 16 -6.266 -14.404 8.072 1.00 0.00 C ATOM 232 C TYR A 16 -5.868 -15.633 8.906 1.00 0.00 C ATOM 233 O TYR A 16 -6.703 -16.417 9.311 1.00 0.00 O ATOM 234 CB TYR A 16 -5.986 -14.614 6.570 1.00 0.00 C ATOM 235 CG TYR A 16 -6.133 -16.074 6.182 1.00 0.00 C ATOM 236 CD1 TYR A 16 -5.097 -16.724 5.498 1.00 0.00 C ATOM 237 CD2 TYR A 16 -7.299 -16.773 6.513 1.00 0.00 C ATOM 238 CE1 TYR A 16 -5.227 -18.071 5.147 1.00 0.00 C ATOM 239 CE2 TYR A 16 -7.430 -18.122 6.160 1.00 0.00 C ATOM 240 CZ TYR A 16 -6.394 -18.771 5.477 1.00 0.00 C ATOM 241 OH TYR A 16 -6.523 -20.100 5.129 1.00 0.00 O ATOM 0 H TYR A 16 -4.981 -12.730 7.793 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.335 -14.240 8.207 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.674 -14.008 5.981 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.978 -14.272 6.334 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.197 -16.184 5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.098 -16.273 7.040 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.427 -18.572 4.621 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.330 -18.662 6.415 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.392 -20.435 5.433 1.00 0.00 H new ATOM 251 N LEU A 17 -4.601 -15.797 9.170 1.00 0.00 N ATOM 252 CA LEU A 17 -4.150 -16.963 9.981 1.00 0.00 C ATOM 253 C LEU A 17 -4.437 -16.681 11.452 1.00 0.00 C ATOM 254 O LEU A 17 -5.034 -17.478 12.149 1.00 0.00 O ATOM 255 CB LEU A 17 -2.640 -17.168 9.804 1.00 0.00 C ATOM 256 CG LEU A 17 -2.322 -17.705 8.394 1.00 0.00 C ATOM 257 CD1 LEU A 17 -2.229 -16.545 7.402 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.976 -18.435 8.415 1.00 0.00 C ATOM 0 H LEU A 17 -3.857 -15.173 8.858 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.680 -17.858 9.654 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.119 -16.224 9.965 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.273 -17.867 10.556 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.116 -18.387 8.091 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.004 -16.933 6.409 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.179 -16.011 7.377 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.438 -15.863 7.713 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.752 -18.814 7.418 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.192 -17.744 8.725 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.024 -19.267 9.117 1.00 0.00 H new ATOM 270 N VAL A 18 -4.013 -15.546 11.924 1.00 0.00 N ATOM 271 CA VAL A 18 -4.252 -15.187 13.350 1.00 0.00 C ATOM 272 C VAL A 18 -5.732 -15.396 13.678 1.00 0.00 C ATOM 273 O VAL A 18 -6.085 -16.094 14.608 1.00 0.00 O ATOM 274 CB VAL A 18 -3.893 -13.714 13.558 1.00 0.00 C ATOM 275 CG1 VAL A 18 -3.908 -13.380 15.043 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.498 -13.431 12.991 1.00 0.00 C ATOM 0 H VAL A 18 -3.508 -14.845 11.382 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.640 -15.813 13.999 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.628 -13.098 13.040 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.651 -12.330 15.182 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.902 -13.567 15.448 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.181 -14.003 15.563 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.250 -12.381 13.143 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.764 -14.055 13.502 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.486 -13.656 11.925 1.00 0.00 H new ATOM 286 N CYS A 19 -6.595 -14.785 12.917 1.00 0.00 N ATOM 287 CA CYS A 19 -8.059 -14.920 13.160 1.00 0.00 C ATOM 288 C CYS A 19 -8.565 -16.254 12.614 1.00 0.00 C ATOM 289 O CYS A 19 -9.598 -16.747 13.020 1.00 0.00 O ATOM 290 CB CYS A 19 -8.765 -13.775 12.439 1.00 0.00 C ATOM 291 SG CYS A 19 -7.816 -12.272 12.721 1.00 0.00 S ATOM 0 H CYS A 19 -6.346 -14.190 12.127 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.262 -14.885 14.230 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.839 -13.984 11.372 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.782 -13.659 12.812 1.00 0.00 H new ATOM 296 N GLY A 20 -7.858 -16.839 11.689 1.00 0.00 N ATOM 297 CA GLY A 20 -8.324 -18.131 11.120 1.00 0.00 C ATOM 298 C GLY A 20 -9.758 -17.956 10.621 1.00 0.00 C ATOM 299 O GLY A 20 -10.022 -17.180 9.725 1.00 0.00 O ATOM 0 H GLY A 20 -6.984 -16.481 11.305 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.674 -18.440 10.302 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.280 -18.915 11.876 1.00 0.00 H new ATOM 303 N GLU A 21 -10.692 -18.663 11.197 1.00 0.00 N ATOM 304 CA GLU A 21 -12.110 -18.525 10.756 1.00 0.00 C ATOM 305 C GLU A 21 -12.761 -17.343 11.477 1.00 0.00 C ATOM 306 O GLU A 21 -13.746 -16.796 11.023 1.00 0.00 O ATOM 307 CB GLU A 21 -12.877 -19.809 11.084 1.00 0.00 C ATOM 308 CG GLU A 21 -12.073 -21.026 10.613 1.00 0.00 C ATOM 309 CD GLU A 21 -10.930 -21.300 11.593 1.00 0.00 C ATOM 310 OE1 GLU A 21 -11.216 -21.522 12.759 1.00 0.00 O ATOM 311 OE2 GLU A 21 -9.789 -21.285 11.162 1.00 0.00 O ATOM 0 H GLU A 21 -10.535 -19.330 11.953 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.137 -18.351 9.680 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.056 -19.873 12.157 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.853 -19.795 10.598 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.723 -21.899 10.544 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.674 -20.846 9.615 1.00 0.00 H new ATOM 318 N ARG A 22 -12.222 -16.943 12.595 1.00 0.00 N ATOM 319 CA ARG A 22 -12.818 -15.795 13.335 1.00 0.00 C ATOM 320 C ARG A 22 -12.913 -14.586 12.401 1.00 0.00 C ATOM 321 O ARG A 22 -13.872 -13.840 12.431 1.00 0.00 O ATOM 322 CB ARG A 22 -11.942 -15.451 14.539 1.00 0.00 C ATOM 323 CG ARG A 22 -11.783 -16.694 15.423 1.00 0.00 C ATOM 324 CD ARG A 22 -13.127 -17.074 16.068 1.00 0.00 C ATOM 325 NE ARG A 22 -13.889 -17.959 15.142 1.00 0.00 N ATOM 326 CZ ARG A 22 -14.903 -18.650 15.586 1.00 0.00 C ATOM 327 NH1 ARG A 22 -15.570 -19.424 14.774 1.00 0.00 N ATOM 328 NH2 ARG A 22 -15.250 -18.567 16.841 1.00 0.00 N ATOM 0 H ARG A 22 -11.397 -17.359 13.027 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.815 -16.063 13.684 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.965 -15.101 14.204 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.392 -14.639 15.111 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.412 -17.527 14.826 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.042 -16.503 16.199 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.956 -17.583 17.017 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.704 -16.176 16.287 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.618 -18.025 14.161 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.299 -19.489 13.793 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.363 -19.964 15.121 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.729 -17.962 17.475 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.043 -19.107 17.188 1.00 0.00 H new ATOM 342 N GLY A 23 -11.931 -14.395 11.563 1.00 0.00 N ATOM 343 CA GLY A 23 -11.969 -13.243 10.615 1.00 0.00 C ATOM 344 C GLY A 23 -11.662 -11.934 11.352 1.00 0.00 C ATOM 345 O GLY A 23 -11.756 -11.848 12.558 1.00 0.00 O ATOM 0 H GLY A 23 -11.103 -14.987 11.493 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.243 -13.397 9.816 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.951 -13.182 10.146 1.00 0.00 H new ATOM 349 N PHE A 24 -11.307 -10.911 10.616 1.00 0.00 N ATOM 350 CA PHE A 24 -10.997 -9.580 11.226 1.00 0.00 C ATOM 351 C PHE A 24 -11.598 -8.500 10.331 1.00 0.00 C ATOM 352 O PHE A 24 -12.076 -8.784 9.250 1.00 0.00 O ATOM 353 CB PHE A 24 -9.485 -9.374 11.294 1.00 0.00 C ATOM 354 CG PHE A 24 -8.894 -9.569 9.920 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.822 -10.855 9.365 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.424 -8.464 9.198 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.282 -11.035 8.088 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.880 -8.646 7.919 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.812 -9.933 7.368 1.00 0.00 C ATOM 0 H PHE A 24 -11.217 -10.942 9.600 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.410 -9.530 12.234 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.259 -8.373 11.661 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.041 -10.079 11.997 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.183 -11.706 9.924 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.481 -7.474 9.626 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.228 -12.024 7.658 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.514 -7.797 7.360 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.394 -10.074 6.382 1.00 0.00 H new ATOM 369 N PHE A 25 -11.573 -7.267 10.760 1.00 0.00 N ATOM 370 CA PHE A 25 -12.133 -6.161 9.932 1.00 0.00 C ATOM 371 C PHE A 25 -10.970 -5.307 9.411 1.00 0.00 C ATOM 372 O PHE A 25 -10.168 -4.810 10.176 1.00 0.00 O ATOM 373 CB PHE A 25 -13.066 -5.328 10.815 1.00 0.00 C ATOM 374 CG PHE A 25 -12.254 -4.431 11.717 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.082 -3.091 11.379 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.666 -4.943 12.875 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.321 -2.251 12.198 1.00 0.00 C ATOM 378 CE2 PHE A 25 -10.906 -4.107 13.697 1.00 0.00 C ATOM 379 CZ PHE A 25 -10.732 -2.761 13.360 1.00 0.00 C ATOM 0 H PHE A 25 -11.185 -6.976 11.657 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.696 -6.546 9.082 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.730 -4.728 10.193 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.697 -5.985 11.413 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.538 -2.699 10.482 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.798 -5.983 13.135 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.188 -1.212 11.934 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.452 -4.501 14.594 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.144 -2.116 13.996 1.00 0.00 H new ATOM 389 N TYR A 26 -10.858 -5.142 8.120 1.00 0.00 N ATOM 390 CA TYR A 26 -9.729 -4.328 7.571 1.00 0.00 C ATOM 391 C TYR A 26 -10.155 -2.864 7.451 1.00 0.00 C ATOM 392 O TYR A 26 -11.325 -2.540 7.469 1.00 0.00 O ATOM 393 CB TYR A 26 -9.321 -4.876 6.189 1.00 0.00 C ATOM 394 CG TYR A 26 -7.892 -4.468 5.864 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.840 -4.890 6.686 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.620 -3.670 4.743 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.525 -4.517 6.396 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.298 -3.296 4.453 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.253 -3.719 5.281 1.00 0.00 C ATOM 400 OH TYR A 26 -3.954 -3.351 4.995 1.00 0.00 O ATOM 0 H TYR A 26 -11.494 -5.532 7.424 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.876 -4.392 8.246 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.408 -5.963 6.180 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.998 -4.496 5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.046 -5.507 7.548 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.427 -3.343 4.103 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.718 -4.846 7.034 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.088 -2.681 3.590 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.941 -2.798 4.186 1.00 0.00 H new ATOM 583 N ARG A 38 -5.368 3.281 11.211 1.00 0.00 N ATOM 584 CA ARG A 38 -3.959 3.617 11.572 1.00 0.00 C ATOM 585 C ARG A 38 -3.565 2.844 12.829 1.00 0.00 C ATOM 586 O ARG A 38 -2.405 2.716 13.158 1.00 0.00 O ATOM 587 CB ARG A 38 -3.822 5.126 11.816 1.00 0.00 C ATOM 588 CG ARG A 38 -4.749 5.565 12.959 1.00 0.00 C ATOM 589 CD ARG A 38 -4.620 7.088 13.207 1.00 0.00 C ATOM 590 NE ARG A 38 -4.429 7.366 14.670 1.00 0.00 N ATOM 591 CZ ARG A 38 -5.182 6.801 15.581 1.00 0.00 C ATOM 592 NH1 ARG A 38 -4.953 7.034 16.844 1.00 0.00 N ATOM 593 NH2 ARG A 38 -6.169 6.021 15.236 1.00 0.00 N ATOM 0 HA ARG A 38 -3.298 3.338 10.752 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.789 5.370 12.062 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.070 5.673 10.906 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.782 5.317 12.713 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.498 5.020 13.869 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.777 7.485 12.642 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.513 7.598 12.847 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.695 8.011 14.962 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.191 7.654 17.118 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.536 6.597 17.557 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.360 5.846 14.249 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.750 5.586 15.953 1.00 0.00 H new ATOM 607 N GLY A 39 -4.522 2.315 13.531 1.00 0.00 N ATOM 608 CA GLY A 39 -4.200 1.534 14.756 1.00 0.00 C ATOM 609 C GLY A 39 -3.825 0.106 14.354 1.00 0.00 C ATOM 610 O GLY A 39 -3.073 -0.563 15.034 1.00 0.00 O ATOM 0 H GLY A 39 -5.515 2.389 13.311 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.376 2.002 15.295 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.056 1.522 15.431 1.00 0.00 H new ATOM 614 N ILE A 40 -4.362 -0.371 13.256 1.00 0.00 N ATOM 615 CA ILE A 40 -4.063 -1.766 12.796 1.00 0.00 C ATOM 616 C ILE A 40 -3.011 -1.740 11.661 1.00 0.00 C ATOM 617 O ILE A 40 -2.028 -2.453 11.711 1.00 0.00 O ATOM 618 CB ILE A 40 -5.399 -2.416 12.337 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.429 -3.962 12.554 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.697 -2.095 10.868 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.047 -4.634 12.388 1.00 0.00 C ATOM 0 H ILE A 40 -5.000 0.150 12.654 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.638 -2.360 13.605 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.175 -1.980 12.967 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.809 -4.173 13.553 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.128 -4.407 11.846 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.637 -2.563 10.577 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.774 -1.015 10.740 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.892 -2.478 10.241 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.142 -5.707 12.553 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.673 -4.453 11.380 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.350 -4.216 13.114 1.00 0.00 H new ATOM 633 N VAL A 41 -3.211 -0.952 10.631 1.00 0.00 N ATOM 634 CA VAL A 41 -2.220 -0.942 9.505 1.00 0.00 C ATOM 635 C VAL A 41 -0.895 -0.303 9.937 1.00 0.00 C ATOM 636 O VAL A 41 0.128 -0.951 9.961 1.00 0.00 O ATOM 637 CB VAL A 41 -2.782 -0.158 8.304 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.042 -0.576 7.027 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.275 -0.451 8.136 1.00 0.00 C ATOM 0 H VAL A 41 -4.006 -0.323 10.520 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.038 -1.978 9.220 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.642 0.908 8.482 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.440 -0.021 6.178 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.979 -0.360 7.135 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.180 -1.644 6.859 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.662 0.108 7.284 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.419 -1.518 7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.808 -0.152 9.039 1.00 0.00 H new ATOM 649 N GLU A 42 -0.894 0.962 10.254 1.00 0.00 N ATOM 650 CA GLU A 42 0.387 1.622 10.647 1.00 0.00 C ATOM 651 C GLU A 42 1.013 0.901 11.844 1.00 0.00 C ATOM 652 O GLU A 42 2.187 0.600 11.846 1.00 0.00 O ATOM 653 CB GLU A 42 0.128 3.090 10.996 1.00 0.00 C ATOM 654 CG GLU A 42 -0.112 3.887 9.711 1.00 0.00 C ATOM 655 CD GLU A 42 1.205 4.034 8.946 1.00 0.00 C ATOM 656 OE1 GLU A 42 1.194 3.836 7.742 1.00 0.00 O ATOM 657 OE2 GLU A 42 2.202 4.342 9.578 1.00 0.00 O ATOM 0 H GLU A 42 -1.717 1.565 10.259 1.00 0.00 H new ATOM 0 HA GLU A 42 1.081 1.570 9.808 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.738 3.171 11.654 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.980 3.502 11.538 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.851 3.381 9.090 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.517 4.870 9.951 1.00 0.00 H new ATOM 664 N GLN A 43 0.252 0.617 12.863 1.00 0.00 N ATOM 665 CA GLN A 43 0.834 -0.086 14.043 1.00 0.00 C ATOM 666 C GLN A 43 1.642 -1.301 13.570 1.00 0.00 C ATOM 667 O GLN A 43 2.798 -1.459 13.910 1.00 0.00 O ATOM 668 CB GLN A 43 -0.289 -0.542 14.970 1.00 0.00 C ATOM 669 CG GLN A 43 0.306 -1.129 16.253 1.00 0.00 C ATOM 670 CD GLN A 43 1.026 -0.036 17.045 1.00 0.00 C ATOM 671 OE1 GLN A 43 0.606 1.104 17.051 1.00 0.00 O ATOM 672 NE2 GLN A 43 2.101 -0.339 17.721 1.00 0.00 N ATOM 0 H GLN A 43 -0.741 0.839 12.932 1.00 0.00 H new ATOM 0 HA GLN A 43 1.492 0.595 14.583 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -0.939 0.299 15.211 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.906 -1.288 14.470 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.484 -1.570 16.861 1.00 0.00 H new ATOM 0 HG3 GLN A 43 1.003 -1.930 16.007 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.454 -1.296 17.716 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.588 0.381 18.254 1.00 0.00 H new ATOM 681 N CYS A 44 1.042 -2.161 12.793 1.00 0.00 N ATOM 682 CA CYS A 44 1.767 -3.364 12.305 1.00 0.00 C ATOM 683 C CYS A 44 2.700 -2.980 11.145 1.00 0.00 C ATOM 684 O CYS A 44 3.882 -3.255 11.169 1.00 0.00 O ATOM 685 CB CYS A 44 0.733 -4.399 11.857 1.00 0.00 C ATOM 686 SG CYS A 44 -0.136 -5.022 13.316 1.00 0.00 S ATOM 0 H CYS A 44 0.076 -2.080 12.475 1.00 0.00 H new ATOM 0 HA CYS A 44 2.382 -3.787 13.100 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.026 -3.949 11.160 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.222 -5.218 11.330 1.00 0.00 H new ATOM 691 N CYS A 45 2.183 -2.347 10.136 1.00 0.00 N ATOM 692 CA CYS A 45 3.040 -1.938 8.981 1.00 0.00 C ATOM 693 C CYS A 45 4.153 -0.998 9.459 1.00 0.00 C ATOM 694 O CYS A 45 5.317 -1.212 9.183 1.00 0.00 O ATOM 695 CB CYS A 45 2.171 -1.209 7.953 1.00 0.00 C ATOM 696 SG CYS A 45 3.176 -0.717 6.524 1.00 0.00 S ATOM 0 H CYS A 45 1.199 -2.091 10.055 1.00 0.00 H new ATOM 0 HA CYS A 45 3.490 -2.824 8.533 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.357 -1.857 7.629 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.716 -0.329 8.408 1.00 0.00 H new ATOM 701 N ARG A 46 3.806 0.047 10.157 1.00 0.00 N ATOM 702 CA ARG A 46 4.845 1.005 10.632 1.00 0.00 C ATOM 703 C ARG A 46 5.726 0.349 11.705 1.00 0.00 C ATOM 704 O ARG A 46 6.901 0.645 11.808 1.00 0.00 O ATOM 705 CB ARG A 46 4.152 2.255 11.208 1.00 0.00 C ATOM 706 CG ARG A 46 5.054 3.493 11.046 1.00 0.00 C ATOM 707 CD ARG A 46 6.305 3.384 11.946 1.00 0.00 C ATOM 708 NE ARG A 46 6.597 4.716 12.566 1.00 0.00 N ATOM 709 CZ ARG A 46 6.605 5.810 11.850 1.00 0.00 C ATOM 710 NH1 ARG A 46 6.759 6.966 12.437 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.507 5.753 10.551 1.00 0.00 N ATOM 0 H ARG A 46 2.848 0.280 10.419 1.00 0.00 H new ATOM 0 HA ARG A 46 5.481 1.292 9.795 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.203 2.420 10.698 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.924 2.099 12.262 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.358 3.593 10.004 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.494 4.392 11.302 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.142 2.638 12.724 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.160 3.050 11.358 1.00 0.00 H new ATOM 0 HE ARG A 46 6.793 4.771 13.565 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.872 7.013 13.450 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.766 7.822 11.883 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.423 4.850 10.085 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.514 6.612 10.001 1.00 0.00 H new ATOM 725 N SER A 47 5.175 -0.528 12.510 1.00 0.00 N ATOM 726 CA SER A 47 5.989 -1.190 13.581 1.00 0.00 C ATOM 727 C SER A 47 5.665 -2.680 13.615 1.00 0.00 C ATOM 728 O SER A 47 4.548 -3.083 13.388 1.00 0.00 O ATOM 729 CB SER A 47 5.648 -0.565 14.934 1.00 0.00 C ATOM 730 OG SER A 47 5.669 0.851 14.815 1.00 0.00 O ATOM 0 H SER A 47 4.197 -0.815 12.472 1.00 0.00 H new ATOM 0 HA SER A 47 7.050 -1.053 13.372 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.665 -0.899 15.265 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.365 -0.889 15.688 1.00 0.00 H new ATOM 0 HG SER A 47 5.449 1.255 15.680 1.00 0.00 H new ATOM 736 N ILE A 48 6.631 -3.505 13.897 1.00 0.00 N ATOM 737 CA ILE A 48 6.362 -4.969 13.933 1.00 0.00 C ATOM 738 C ILE A 48 5.457 -5.287 15.125 1.00 0.00 C ATOM 739 O ILE A 48 5.904 -5.389 16.251 1.00 0.00 O ATOM 740 CB ILE A 48 7.686 -5.729 14.068 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.653 -5.276 12.968 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.428 -7.231 13.929 1.00 0.00 C ATOM 743 CD1 ILE A 48 10.045 -5.847 13.242 1.00 0.00 C ATOM 0 H ILE A 48 7.592 -3.232 14.104 1.00 0.00 H new ATOM 0 HA ILE A 48 5.867 -5.275 13.011 1.00 0.00 H new ATOM 0 HB ILE A 48 8.124 -5.522 15.045 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.296 -5.612 11.995 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.696 -4.187 12.933 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.369 -7.772 14.025 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.741 -7.556 14.711 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.989 -7.436 12.952 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.731 -5.524 12.459 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.402 -5.489 14.208 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.996 -6.936 13.255 1.00 0.00 H new ATOM 755 N CYS A 49 4.181 -5.443 14.881 1.00 0.00 N ATOM 756 CA CYS A 49 3.233 -5.752 15.990 1.00 0.00 C ATOM 757 C CYS A 49 3.209 -7.263 16.230 1.00 0.00 C ATOM 758 O CYS A 49 3.271 -8.049 15.305 1.00 0.00 O ATOM 759 CB CYS A 49 1.829 -5.269 15.609 1.00 0.00 C ATOM 760 SG CYS A 49 1.213 -6.235 14.207 1.00 0.00 S ATOM 0 H CYS A 49 3.755 -5.369 13.957 1.00 0.00 H new ATOM 0 HA CYS A 49 3.555 -5.245 16.900 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.155 -5.373 16.459 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.855 -4.210 15.350 1.00 0.00 H new ATOM 765 N SER A 50 3.124 -7.677 17.465 1.00 0.00 N ATOM 766 CA SER A 50 3.102 -9.137 17.761 1.00 0.00 C ATOM 767 C SER A 50 1.747 -9.723 17.358 1.00 0.00 C ATOM 768 O SER A 50 0.771 -9.014 17.210 1.00 0.00 O ATOM 769 CB SER A 50 3.325 -9.358 19.257 1.00 0.00 C ATOM 770 OG SER A 50 4.404 -8.542 19.696 1.00 0.00 O ATOM 0 H SER A 50 3.069 -7.067 18.281 1.00 0.00 H new ATOM 0 HA SER A 50 3.893 -9.631 17.197 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.419 -9.113 19.812 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.544 -10.408 19.453 1.00 0.00 H new ATOM 0 HG SER A 50 4.549 -8.680 20.655 1.00 0.00 H new ATOM 776 N LEU A 51 1.680 -11.015 17.180 1.00 0.00 N ATOM 777 CA LEU A 51 0.390 -11.649 16.788 1.00 0.00 C ATOM 778 C LEU A 51 -0.702 -11.226 17.772 1.00 0.00 C ATOM 779 O LEU A 51 -1.853 -11.085 17.412 1.00 0.00 O ATOM 780 CB LEU A 51 0.533 -13.174 16.819 1.00 0.00 C ATOM 781 CG LEU A 51 1.777 -13.600 16.034 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.922 -15.122 16.108 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.640 -13.168 14.568 1.00 0.00 C ATOM 0 H LEU A 51 2.464 -11.658 17.289 1.00 0.00 H new ATOM 0 HA LEU A 51 0.123 -11.330 15.780 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.608 -13.520 17.850 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.355 -13.639 16.390 1.00 0.00 H new ATOM 0 HG LEU A 51 2.658 -13.125 16.465 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.806 -15.431 15.551 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.024 -15.428 17.149 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.039 -15.593 15.677 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.528 -13.474 14.014 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.760 -13.639 14.131 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.535 -12.084 14.516 1.00 0.00 H new ATOM 795 N TYR A 52 -0.351 -11.025 19.013 1.00 0.00 N ATOM 796 CA TYR A 52 -1.373 -10.614 20.019 1.00 0.00 C ATOM 797 C TYR A 52 -2.200 -9.452 19.456 1.00 0.00 C ATOM 798 O TYR A 52 -3.408 -9.531 19.353 1.00 0.00 O ATOM 799 CB TYR A 52 -0.669 -10.178 21.314 1.00 0.00 C ATOM 800 CG TYR A 52 -1.624 -10.290 22.481 1.00 0.00 C ATOM 801 CD1 TYR A 52 -2.592 -9.305 22.680 1.00 0.00 C ATOM 802 CD2 TYR A 52 -1.540 -11.379 23.358 1.00 0.00 C ATOM 803 CE1 TYR A 52 -3.481 -9.402 23.757 1.00 0.00 C ATOM 804 CE2 TYR A 52 -2.428 -11.479 24.435 1.00 0.00 C ATOM 805 CZ TYR A 52 -3.399 -10.491 24.635 1.00 0.00 C ATOM 806 OH TYR A 52 -4.276 -10.589 25.697 1.00 0.00 O ATOM 0 H TYR A 52 0.598 -11.127 19.374 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.034 -11.453 20.237 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.208 -10.801 21.489 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.316 -9.151 21.219 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -2.655 -8.467 22.002 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -0.790 -12.141 23.203 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.229 -8.638 23.911 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.364 -12.318 25.112 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.083 -11.404 26.206 1.00 0.00 H new ATOM 816 N GLN A 53 -1.558 -8.378 19.083 1.00 0.00 N ATOM 817 CA GLN A 53 -2.309 -7.222 18.519 1.00 0.00 C ATOM 818 C GLN A 53 -3.119 -7.695 17.314 1.00 0.00 C ATOM 819 O GLN A 53 -4.306 -7.455 17.222 1.00 0.00 O ATOM 820 CB GLN A 53 -1.323 -6.135 18.088 1.00 0.00 C ATOM 821 CG GLN A 53 -0.394 -5.800 19.258 1.00 0.00 C ATOM 822 CD GLN A 53 0.532 -4.646 18.868 1.00 0.00 C ATOM 823 OE1 GLN A 53 1.649 -4.563 19.341 1.00 0.00 O ATOM 824 NE2 GLN A 53 0.115 -3.747 18.020 1.00 0.00 N ATOM 0 H GLN A 53 -0.548 -8.252 19.145 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.982 -6.814 19.273 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.740 -6.476 17.232 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.863 -5.243 17.771 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.981 -5.527 20.135 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.195 -6.676 19.529 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.822 -3.816 17.623 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.726 -2.975 17.754 1.00 0.00 H new ATOM 833 N LEU A 54 -2.495 -8.379 16.393 1.00 0.00 N ATOM 834 CA LEU A 54 -3.248 -8.874 15.210 1.00 0.00 C ATOM 835 C LEU A 54 -4.416 -9.716 15.698 1.00 0.00 C ATOM 836 O LEU A 54 -5.482 -9.735 15.115 1.00 0.00 O ATOM 837 CB LEU A 54 -2.336 -9.715 14.336 1.00 0.00 C ATOM 838 CG LEU A 54 -1.205 -8.836 13.805 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.221 -9.705 13.014 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.773 -7.727 12.896 1.00 0.00 C ATOM 0 H LEU A 54 -1.503 -8.614 16.410 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.616 -8.032 14.623 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -1.928 -10.547 14.909 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.900 -10.144 13.508 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.689 -8.368 14.643 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.589 -9.083 12.632 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.190 -10.475 13.667 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.741 -10.176 12.180 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.957 -7.108 12.524 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.298 -8.179 12.054 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.467 -7.109 13.466 1.00 0.00 H new ATOM 852 N GLU A 55 -4.214 -10.404 16.778 1.00 0.00 N ATOM 853 CA GLU A 55 -5.294 -11.251 17.348 1.00 0.00 C ATOM 854 C GLU A 55 -6.342 -10.351 18.008 1.00 0.00 C ATOM 855 O GLU A 55 -7.390 -10.799 18.428 1.00 0.00 O ATOM 856 CB GLU A 55 -4.700 -12.199 18.392 1.00 0.00 C ATOM 857 CG GLU A 55 -5.654 -13.372 18.634 1.00 0.00 C ATOM 858 CD GLU A 55 -5.175 -14.177 19.844 1.00 0.00 C ATOM 859 OE1 GLU A 55 -3.986 -14.439 19.924 1.00 0.00 O ATOM 860 OE2 GLU A 55 -6.005 -14.517 20.671 1.00 0.00 O ATOM 0 H GLU A 55 -3.337 -10.418 17.299 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.761 -11.835 16.555 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.733 -12.570 18.051 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.525 -11.663 19.325 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.665 -13.003 18.806 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.694 -14.010 17.751 1.00 0.00 H new ATOM 867 N ASN A 56 -6.046 -9.089 18.126 1.00 0.00 N ATOM 868 CA ASN A 56 -7.000 -8.152 18.788 1.00 0.00 C ATOM 869 C ASN A 56 -8.119 -7.735 17.828 1.00 0.00 C ATOM 870 O ASN A 56 -9.170 -7.293 18.247 1.00 0.00 O ATOM 871 CB ASN A 56 -6.227 -6.908 19.236 1.00 0.00 C ATOM 872 CG ASN A 56 -7.029 -6.148 20.293 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.240 -6.082 20.225 1.00 0.00 O ATOM 874 ND2 ASN A 56 -6.396 -5.566 21.274 1.00 0.00 N ATOM 0 H ASN A 56 -5.182 -8.662 17.792 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.455 -8.653 19.642 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.258 -7.198 19.642 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.034 -6.262 18.380 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -6.918 -5.054 21.986 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.379 -5.622 21.330 1.00 0.00 H new ATOM 881 N TYR A 57 -7.897 -7.846 16.546 1.00 0.00 N ATOM 882 CA TYR A 57 -8.935 -7.428 15.554 1.00 0.00 C ATOM 883 C TYR A 57 -9.686 -8.652 15.021 1.00 0.00 C ATOM 884 O TYR A 57 -10.645 -8.531 14.285 1.00 0.00 O ATOM 885 CB TYR A 57 -8.227 -6.707 14.408 1.00 0.00 C ATOM 886 CG TYR A 57 -7.134 -5.835 14.985 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.422 -4.565 15.503 1.00 0.00 C ATOM 888 CD2 TYR A 57 -5.827 -6.307 14.997 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.395 -3.776 16.032 1.00 0.00 C ATOM 890 CE2 TYR A 57 -4.795 -5.521 15.526 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.080 -4.253 16.044 1.00 0.00 C ATOM 892 OH TYR A 57 -4.066 -3.474 16.565 1.00 0.00 O ATOM 0 H TYR A 57 -7.036 -8.211 16.139 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.661 -6.767 16.027 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.805 -7.430 13.710 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.938 -6.100 13.847 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.437 -4.195 15.494 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.606 -7.285 14.596 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.618 -2.798 16.432 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.781 -5.893 15.534 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.215 -3.956 16.497 1.00 0.00 H new ATOM 902 N CYS A 58 -9.258 -9.828 15.384 1.00 0.00 N ATOM 903 CA CYS A 58 -9.943 -11.054 14.900 1.00 0.00 C ATOM 904 C CYS A 58 -11.386 -11.070 15.396 1.00 0.00 C ATOM 905 O CYS A 58 -11.672 -11.468 16.508 1.00 0.00 O ATOM 906 CB CYS A 58 -9.197 -12.282 15.413 1.00 0.00 C ATOM 907 SG CYS A 58 -7.528 -12.288 14.715 1.00 0.00 S ATOM 0 H CYS A 58 -8.460 -9.992 15.998 1.00 0.00 H new ATOM 0 HA CYS A 58 -9.948 -11.065 13.810 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.150 -12.267 16.502 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.727 -13.191 15.129 1.00 0.00 H new ATOM 912 N GLY A 59 -12.298 -10.639 14.570 1.00 0.00 N ATOM 913 CA GLY A 59 -13.731 -10.625 14.980 1.00 0.00 C ATOM 914 C GLY A 59 -14.613 -10.414 13.748 1.00 0.00 C ATOM 915 O GLY A 59 -14.085 -9.996 12.731 1.00 0.00 O ATOM 916 OXT GLY A 59 -15.801 -10.675 13.842 1.00 0.00 O ATOM 0 H GLY A 59 -12.113 -10.295 13.628 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.989 -11.564 15.469 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.905 -9.830 15.705 1.00 0.00 H new