USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 462 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 46 GLN : amide:sc= -1.76 K(o=-1,f=-10!) USER MOD Set 1.2: A 76 LYS NZ :NH3+ 159:sc= 0.754 (180deg=-1.09) USER MOD Set 2.1: A 24 THR OG1 : rot 88:sc= 1.18 USER MOD Set 2.2: A 33 THR OG1 : rot 24:sc= 1.04 USER MOD Single : A 21 LYS NZ :NH3+ -175:sc= 0.0656 (180deg=-0.307) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -2.39! C(o=-2.4!,f=-6.9!) USER MOD Single : A 40 THR OG1 : rot -79:sc= 0.682 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc=-0.00992 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.0796 F(o=-2.1,f=-0.08) USER MOD Single : A 56 LYS NZ :NH3+ 173:sc= 1.17 (180deg=0.898) USER MOD Single : A 57 THR OG1 : rot 122:sc= 0.612 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 69 THR OG1 : rot -16:sc= 0.572 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 180:sc= -2.06 USER MOD Single : A 84 ASN : amide:sc= -6.88! C(o=-6.9!,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.461 1.006 -5.832 1.00 0.00 N ATOM 29 CA LEU A 20 -10.736 -0.160 -5.330 1.00 0.00 C ATOM 30 C LEU A 20 -10.502 -0.003 -3.832 1.00 0.00 C ATOM 31 O LEU A 20 -10.258 1.101 -3.355 1.00 0.00 O ATOM 32 CB LEU A 20 -9.397 -0.320 -6.061 1.00 0.00 C ATOM 33 CG LEU A 20 -8.617 -1.594 -5.723 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.390 -2.828 -6.165 1.00 0.00 C ATOM 35 CD2 LEU A 20 -7.241 -1.565 -6.370 1.00 0.00 C ATOM 0 HA LEU A 20 -11.332 -1.054 -5.513 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.583 -0.301 -7.135 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.771 0.542 -5.831 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.487 -1.640 -4.642 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.820 -3.723 -5.916 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.352 -2.857 -5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.553 -2.789 -7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.701 -2.478 -6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.349 -1.494 -7.452 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.685 -0.702 -6.003 1.00 0.00 H new ATOM 47 N LYS A 21 -10.590 -1.093 -3.088 1.00 0.00 N ATOM 48 CA LYS A 21 -10.512 -1.012 -1.641 1.00 0.00 C ATOM 49 C LYS A 21 -9.219 -1.618 -1.109 1.00 0.00 C ATOM 50 O LYS A 21 -9.064 -2.833 -1.086 1.00 0.00 O ATOM 51 CB LYS A 21 -11.711 -1.735 -1.039 1.00 0.00 C ATOM 52 CG LYS A 21 -13.026 -1.314 -1.669 1.00 0.00 C ATOM 53 CD LYS A 21 -14.176 -2.191 -1.218 1.00 0.00 C ATOM 54 CE LYS A 21 -14.011 -3.630 -1.682 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.843 -3.731 -3.157 1.00 0.00 N ATOM 0 H LYS A 21 -10.714 -2.035 -3.458 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.521 0.040 -1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.581 -2.810 -1.163 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.747 -1.540 0.033 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.237 -0.277 -1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.939 -1.359 -2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.246 -2.166 -0.131 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.112 -1.790 -1.607 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.145 -4.072 -1.189 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.882 -4.210 -1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.819 -4.733 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.640 -3.259 -3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.953 -3.272 -3.437 1.00 0.00 H new ATOM 69 N CYS A 22 -8.296 -0.775 -0.678 1.00 0.00 N ATOM 70 CA CYS A 22 -7.072 -1.273 -0.068 1.00 0.00 C ATOM 71 C CYS A 22 -7.134 -1.035 1.438 1.00 0.00 C ATOM 72 O CYS A 22 -7.883 -0.171 1.899 1.00 0.00 O ATOM 73 CB CYS A 22 -5.836 -0.579 -0.663 1.00 0.00 C ATOM 74 SG CYS A 22 -5.813 -0.487 -2.489 1.00 0.00 S ATOM 0 H CYS A 22 -8.366 0.241 -0.737 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.985 -2.340 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.776 0.433 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.944 -1.108 -0.329 1.00 0.00 H new ATOM 79 N PHE A 23 -6.386 -1.822 2.208 1.00 0.00 N ATOM 80 CA PHE A 23 -6.313 -1.595 3.651 1.00 0.00 C ATOM 81 C PHE A 23 -5.596 -0.286 3.955 1.00 0.00 C ATOM 82 O PHE A 23 -4.412 -0.143 3.661 1.00 0.00 O ATOM 83 CB PHE A 23 -5.565 -2.729 4.365 1.00 0.00 C ATOM 84 CG PHE A 23 -6.346 -3.997 4.555 1.00 0.00 C ATOM 85 CD1 PHE A 23 -7.623 -3.971 5.090 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.783 -5.221 4.231 1.00 0.00 C ATOM 87 CE1 PHE A 23 -8.326 -5.141 5.295 1.00 0.00 C ATOM 88 CE2 PHE A 23 -6.483 -6.395 4.430 1.00 0.00 C ATOM 89 CZ PHE A 23 -7.757 -6.355 4.963 1.00 0.00 C ATOM 0 H PHE A 23 -5.832 -2.608 1.867 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.340 -1.556 4.015 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.663 -2.960 3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.244 -2.370 5.343 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.074 -3.025 5.350 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.786 -5.257 3.818 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.321 -5.107 5.715 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.035 -7.343 4.169 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.307 -7.271 5.120 1.00 0.00 H new ATOM 99 N THR A 24 -6.311 0.659 4.532 1.00 0.00 N ATOM 100 CA THR A 24 -5.683 1.871 5.025 1.00 0.00 C ATOM 101 C THR A 24 -5.400 1.715 6.514 1.00 0.00 C ATOM 102 O THR A 24 -6.253 1.244 7.266 1.00 0.00 O ATOM 103 CB THR A 24 -6.567 3.109 4.782 1.00 0.00 C ATOM 104 OG1 THR A 24 -6.835 3.243 3.382 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.892 4.376 5.289 1.00 0.00 C ATOM 0 H THR A 24 -7.320 0.613 4.671 1.00 0.00 H new ATOM 0 HA THR A 24 -4.751 2.023 4.480 1.00 0.00 H new ATOM 0 HB THR A 24 -7.500 2.972 5.329 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.636 2.727 3.151 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.540 5.233 5.103 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.707 4.286 6.359 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.945 4.518 4.768 1.00 0.00 H new ATOM 113 N ARG A 25 -4.198 2.074 6.933 1.00 0.00 N ATOM 114 CA ARG A 25 -3.803 1.871 8.317 1.00 0.00 C ATOM 115 C ARG A 25 -4.113 3.093 9.175 1.00 0.00 C ATOM 116 O ARG A 25 -3.489 4.144 9.030 1.00 0.00 O ATOM 117 CB ARG A 25 -2.313 1.533 8.390 1.00 0.00 C ATOM 118 CG ARG A 25 -1.815 1.253 9.798 1.00 0.00 C ATOM 119 CD ARG A 25 -0.367 0.802 9.787 1.00 0.00 C ATOM 120 NE ARG A 25 0.109 0.443 11.122 1.00 0.00 N ATOM 121 CZ ARG A 25 0.756 -0.691 11.393 1.00 0.00 C ATOM 122 NH1 ARG A 25 1.034 -1.542 10.418 1.00 0.00 N ATOM 123 NH2 ARG A 25 1.136 -0.971 12.631 1.00 0.00 N ATOM 0 H ARG A 25 -3.486 2.503 6.342 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.381 1.036 8.713 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.117 0.661 7.765 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.741 2.361 7.971 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.914 2.151 10.407 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.435 0.484 10.260 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.260 -0.055 9.122 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.257 1.599 9.383 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.063 1.095 11.887 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.753 -1.330 9.461 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.529 -2.410 10.624 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.934 -0.316 13.387 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.630 -1.841 12.828 1.00 0.00 H new ATOM 182 N ARG A 30 -5.872 -1.909 10.513 1.00 0.00 N ATOM 183 CA ARG A 30 -5.890 -1.907 9.068 1.00 0.00 C ATOM 184 C ARG A 30 -7.333 -2.018 8.606 1.00 0.00 C ATOM 185 O ARG A 30 -7.964 -3.062 8.760 1.00 0.00 O ATOM 186 CB ARG A 30 -5.043 -3.065 8.522 1.00 0.00 C ATOM 187 CG ARG A 30 -3.660 -3.163 9.163 1.00 0.00 C ATOM 188 CD ARG A 30 -3.652 -4.107 10.360 1.00 0.00 C ATOM 189 NE ARG A 30 -2.581 -3.797 11.310 1.00 0.00 N ATOM 190 CZ ARG A 30 -1.332 -4.255 11.232 1.00 0.00 C ATOM 191 NH1 ARG A 30 -0.952 -5.014 10.209 1.00 0.00 N ATOM 192 NH2 ARG A 30 -0.458 -3.947 12.182 1.00 0.00 N ATOM 0 HA ARG A 30 -5.459 -0.981 8.688 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.576 -4.002 8.682 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.928 -2.944 7.445 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.941 -3.511 8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.336 -2.172 9.481 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.614 -4.050 10.870 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.537 -5.133 10.009 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.809 -3.183 12.092 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.619 -5.251 9.474 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.006 -5.360 10.159 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.743 -3.362 12.967 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.499 -4.295 12.127 1.00 0.00 H new ATOM 206 N THR A 31 -7.840 -0.949 8.020 1.00 0.00 N ATOM 207 CA THR A 31 -9.263 -0.864 7.757 1.00 0.00 C ATOM 208 C THR A 31 -9.568 -1.037 6.270 1.00 0.00 C ATOM 209 O THR A 31 -8.798 -0.598 5.412 1.00 0.00 O ATOM 210 CB THR A 31 -9.808 0.497 8.231 1.00 0.00 C ATOM 211 OG1 THR A 31 -9.056 0.960 9.363 1.00 0.00 O ATOM 212 CG2 THR A 31 -11.279 0.392 8.607 1.00 0.00 C ATOM 0 H THR A 31 -7.297 -0.139 7.721 1.00 0.00 H new ATOM 0 HA THR A 31 -9.749 -1.671 8.306 1.00 0.00 H new ATOM 0 HB THR A 31 -9.708 1.207 7.410 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.407 1.826 9.657 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.640 1.366 8.938 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.854 0.068 7.740 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.398 -0.332 9.413 1.00 0.00 H new ATOM 220 N VAL A 32 -10.684 -1.692 5.973 1.00 0.00 N ATOM 221 CA VAL A 32 -11.143 -1.816 4.598 1.00 0.00 C ATOM 222 C VAL A 32 -11.743 -0.497 4.133 1.00 0.00 C ATOM 223 O VAL A 32 -12.834 -0.118 4.558 1.00 0.00 O ATOM 224 CB VAL A 32 -12.206 -2.928 4.441 1.00 0.00 C ATOM 225 CG1 VAL A 32 -12.686 -3.018 2.999 1.00 0.00 C ATOM 226 CG2 VAL A 32 -11.663 -4.268 4.905 1.00 0.00 C ATOM 0 H VAL A 32 -11.284 -2.143 6.663 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.277 -2.079 3.990 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.057 -2.669 5.071 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -13.433 -3.807 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -13.127 -2.066 2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.842 -3.245 2.348 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -12.430 -5.033 4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.790 -4.533 4.309 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.379 -4.202 5.955 1.00 0.00 H new ATOM 236 N THR A 33 -11.023 0.212 3.283 1.00 0.00 N ATOM 237 CA THR A 33 -11.527 1.468 2.768 1.00 0.00 C ATOM 238 C THR A 33 -11.597 1.441 1.256 1.00 0.00 C ATOM 239 O THR A 33 -10.700 0.924 0.594 1.00 0.00 O ATOM 240 CB THR A 33 -10.650 2.650 3.199 1.00 0.00 C ATOM 241 OG1 THR A 33 -9.280 2.380 2.878 1.00 0.00 O ATOM 242 CG2 THR A 33 -10.782 2.913 4.691 1.00 0.00 C ATOM 0 H THR A 33 -10.101 -0.057 2.940 1.00 0.00 H new ATOM 0 HA THR A 33 -12.527 1.599 3.182 1.00 0.00 H new ATOM 0 HB THR A 33 -10.986 3.537 2.662 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.237 1.722 2.153 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.150 3.756 4.969 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.820 3.144 4.929 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.471 2.028 5.245 1.00 0.00 H new ATOM 250 N THR A 34 -12.664 1.995 0.722 1.00 0.00 N ATOM 251 CA THR A 34 -12.823 2.072 -0.713 1.00 0.00 C ATOM 252 C THR A 34 -12.200 3.359 -1.243 1.00 0.00 C ATOM 253 O THR A 34 -12.671 4.462 -0.959 1.00 0.00 O ATOM 254 CB THR A 34 -14.315 1.983 -1.098 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.504 2.312 -2.479 1.00 0.00 O ATOM 256 CG2 THR A 34 -15.155 2.898 -0.219 1.00 0.00 C ATOM 0 H THR A 34 -13.432 2.398 1.259 1.00 0.00 H new ATOM 0 HA THR A 34 -12.307 1.227 -1.169 1.00 0.00 H new ATOM 0 HB THR A 34 -14.642 0.955 -0.939 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.456 2.248 -2.703 1.00 0.00 H new ATOM 0 HG21 THR A 34 -16.203 2.819 -0.508 1.00 0.00 H new ATOM 0 HG22 THR A 34 -15.043 2.603 0.824 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.821 3.928 -0.343 1.00 0.00 H new ATOM 264 N CYS A 35 -11.127 3.210 -1.994 1.00 0.00 N ATOM 265 CA CYS A 35 -10.421 4.348 -2.543 1.00 0.00 C ATOM 266 C CYS A 35 -10.792 4.528 -4.010 1.00 0.00 C ATOM 267 O CYS A 35 -11.305 3.606 -4.639 1.00 0.00 O ATOM 268 CB CYS A 35 -8.916 4.148 -2.380 1.00 0.00 C ATOM 269 SG CYS A 35 -8.411 3.764 -0.672 1.00 0.00 S ATOM 0 H CYS A 35 -10.724 2.306 -2.239 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.708 5.251 -2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.592 3.340 -3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.400 5.051 -2.708 1.00 0.00 H new ATOM 274 N ALA A 36 -10.537 5.713 -4.550 1.00 0.00 N ATOM 275 CA ALA A 36 -10.954 6.011 -5.916 1.00 0.00 C ATOM 276 C ALA A 36 -10.210 5.143 -6.922 1.00 0.00 C ATOM 277 O ALA A 36 -9.132 4.631 -6.632 1.00 0.00 O ATOM 278 CB ALA A 36 -10.733 7.484 -6.223 1.00 0.00 C ATOM 0 H ALA A 36 -10.052 6.473 -4.073 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.017 5.786 -6.001 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.048 7.694 -7.245 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.317 8.091 -5.531 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.675 7.724 -6.113 1.00 0.00 H new ATOM 284 N GLU A 37 -10.790 4.987 -8.110 1.00 0.00 N ATOM 285 CA GLU A 37 -10.155 4.222 -9.180 1.00 0.00 C ATOM 286 C GLU A 37 -8.902 4.921 -9.670 1.00 0.00 C ATOM 287 O GLU A 37 -8.059 4.326 -10.345 1.00 0.00 O ATOM 288 CB GLU A 37 -11.141 4.004 -10.311 1.00 0.00 C ATOM 289 CG GLU A 37 -11.910 5.241 -10.733 1.00 0.00 C ATOM 290 CD GLU A 37 -13.244 4.865 -11.336 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.297 4.571 -12.542 1.00 0.00 O ATOM 292 OE2 GLU A 37 -14.237 4.790 -10.583 1.00 0.00 O ATOM 0 H GLU A 37 -11.699 5.380 -8.356 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.856 3.249 -8.791 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.601 3.617 -11.175 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -11.853 3.236 -10.010 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -12.066 5.890 -9.871 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.326 5.808 -11.457 1.00 0.00 H new ATOM 299 N GLU A 38 -8.817 6.196 -9.334 1.00 0.00 N ATOM 300 CA GLU A 38 -7.562 6.934 -9.402 1.00 0.00 C ATOM 301 C GLU A 38 -6.455 6.081 -8.796 1.00 0.00 C ATOM 302 O GLU A 38 -5.391 5.880 -9.385 1.00 0.00 O ATOM 303 CB GLU A 38 -7.693 8.238 -8.603 1.00 0.00 C ATOM 304 CG GLU A 38 -6.362 8.859 -8.198 1.00 0.00 C ATOM 305 CD GLU A 38 -6.511 9.923 -7.131 1.00 0.00 C ATOM 306 OE1 GLU A 38 -7.049 11.003 -7.439 1.00 0.00 O ATOM 307 OE2 GLU A 38 -6.082 9.669 -5.981 1.00 0.00 O ATOM 0 H GLU A 38 -9.609 6.749 -9.008 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.326 7.167 -10.440 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.252 8.960 -9.197 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.279 8.043 -7.705 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.697 8.076 -7.833 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.888 9.296 -9.077 1.00 0.00 H new ATOM 314 N GLN A 39 -6.756 5.546 -7.626 1.00 0.00 N ATOM 315 CA GLN A 39 -5.810 4.762 -6.871 1.00 0.00 C ATOM 316 C GLN A 39 -6.063 3.283 -7.112 1.00 0.00 C ATOM 317 O GLN A 39 -6.597 2.578 -6.260 1.00 0.00 O ATOM 318 CB GLN A 39 -5.948 5.115 -5.394 1.00 0.00 C ATOM 319 CG GLN A 39 -6.090 6.610 -5.192 1.00 0.00 C ATOM 320 CD GLN A 39 -6.261 7.022 -3.753 1.00 0.00 C ATOM 321 OE1 GLN A 39 -6.778 6.279 -2.927 1.00 0.00 O ATOM 322 NE2 GLN A 39 -5.852 8.234 -3.463 1.00 0.00 N ATOM 0 H GLN A 39 -7.666 5.646 -7.177 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.792 4.983 -7.191 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.817 4.606 -4.977 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.075 4.754 -4.849 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.209 7.106 -5.599 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.948 6.963 -5.764 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.427 8.815 -4.185 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.959 8.595 -2.515 1.00 0.00 H new ATOM 331 N THR A 40 -5.695 2.832 -8.300 1.00 0.00 N ATOM 332 CA THR A 40 -5.931 1.454 -8.700 1.00 0.00 C ATOM 333 C THR A 40 -4.802 0.536 -8.239 1.00 0.00 C ATOM 334 O THR A 40 -4.627 -0.571 -8.755 1.00 0.00 O ATOM 335 CB THR A 40 -6.081 1.371 -10.226 1.00 0.00 C ATOM 336 OG1 THR A 40 -5.688 2.623 -10.813 1.00 0.00 O ATOM 337 CG2 THR A 40 -7.517 1.045 -10.615 1.00 0.00 C ATOM 0 H THR A 40 -5.230 3.402 -9.007 1.00 0.00 H new ATOM 0 HA THR A 40 -6.852 1.119 -8.223 1.00 0.00 H new ATOM 0 HB THR A 40 -5.439 0.572 -10.597 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.415 3.273 -10.714 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.597 0.992 -11.701 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.802 0.086 -10.183 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.181 1.824 -10.240 1.00 0.00 H new ATOM 345 N ARG A 41 -4.030 1.004 -7.271 1.00 0.00 N ATOM 346 CA ARG A 41 -2.990 0.194 -6.687 1.00 0.00 C ATOM 347 C ARG A 41 -3.013 0.357 -5.168 1.00 0.00 C ATOM 348 O ARG A 41 -3.670 1.254 -4.637 1.00 0.00 O ATOM 349 CB ARG A 41 -1.623 0.598 -7.251 1.00 0.00 C ATOM 350 CG ARG A 41 -0.590 -0.498 -7.191 1.00 0.00 C ATOM 351 CD ARG A 41 -0.943 -1.658 -8.112 1.00 0.00 C ATOM 352 NE ARG A 41 -0.583 -1.400 -9.510 1.00 0.00 N ATOM 353 CZ ARG A 41 0.303 -2.131 -10.201 1.00 0.00 C ATOM 354 NH1 ARG A 41 1.040 -3.048 -9.589 1.00 0.00 N ATOM 355 NH2 ARG A 41 0.476 -1.920 -11.501 1.00 0.00 N ATOM 0 H ARG A 41 -4.109 1.942 -6.878 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.164 -0.853 -6.935 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.747 0.911 -8.288 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.254 1.462 -6.699 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.384 -0.096 -7.470 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.503 -0.860 -6.167 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.431 -2.557 -7.769 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.013 -1.856 -8.047 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.034 -0.618 -9.985 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.935 -3.201 -8.586 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.712 -3.601 -10.121 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.066 -1.199 -11.977 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.151 -2.479 -12.023 1.00 0.00 H new ATOM 369 N CYS A 42 -2.275 -0.492 -4.484 1.00 0.00 N ATOM 370 CA CYS A 42 -2.247 -0.447 -3.026 1.00 0.00 C ATOM 371 C CYS A 42 -0.797 -0.435 -2.562 1.00 0.00 C ATOM 372 O CYS A 42 0.027 -1.168 -3.102 1.00 0.00 O ATOM 373 CB CYS A 42 -2.970 -1.656 -2.411 1.00 0.00 C ATOM 374 SG CYS A 42 -4.623 -2.022 -3.098 1.00 0.00 S ATOM 0 H CYS A 42 -1.691 -1.216 -4.902 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.763 0.455 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.340 -2.537 -2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.071 -1.489 -1.339 1.00 0.00 H new ATOM 379 N LEU A 43 -0.490 0.391 -1.577 1.00 0.00 N ATOM 380 CA LEU A 43 0.879 0.543 -1.101 1.00 0.00 C ATOM 381 C LEU A 43 1.103 -0.290 0.155 1.00 0.00 C ATOM 382 O LEU A 43 0.386 -0.137 1.142 1.00 0.00 O ATOM 383 CB LEU A 43 1.153 2.013 -0.773 1.00 0.00 C ATOM 384 CG LEU A 43 2.591 2.520 -0.985 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.958 3.542 0.078 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.604 1.385 -1.008 1.00 0.00 C ATOM 0 H LEU A 43 -1.172 0.970 -1.088 1.00 0.00 H new ATOM 0 HA LEU A 43 1.555 0.202 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.485 2.625 -1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.884 2.183 0.269 1.00 0.00 H new ATOM 0 HG LEU A 43 2.623 2.999 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.978 3.889 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.273 4.388 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.887 3.083 1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.604 1.792 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.571 0.849 -0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.364 0.700 -1.821 1.00 0.00 H new ATOM 398 N PHE A 44 2.086 -1.172 0.106 1.00 0.00 N ATOM 399 CA PHE A 44 2.516 -1.887 1.295 1.00 0.00 C ATOM 400 C PHE A 44 4.033 -1.819 1.426 1.00 0.00 C ATOM 401 O PHE A 44 4.752 -2.478 0.685 1.00 0.00 O ATOM 402 CB PHE A 44 2.054 -3.349 1.255 1.00 0.00 C ATOM 403 CG PHE A 44 2.718 -4.204 2.293 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.392 -4.088 3.636 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.701 -5.100 1.923 1.00 0.00 C ATOM 406 CE1 PHE A 44 3.038 -4.861 4.584 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.349 -5.863 2.863 1.00 0.00 C ATOM 408 CZ PHE A 44 4.021 -5.748 4.193 1.00 0.00 C ATOM 0 H PHE A 44 2.600 -1.410 -0.742 1.00 0.00 H new ATOM 0 HA PHE A 44 2.061 -1.411 2.163 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.974 -3.387 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.259 -3.762 0.267 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.628 -3.389 3.944 1.00 0.00 H new ATOM 0 HD2 PHE A 44 3.964 -5.202 0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.774 -4.771 5.627 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.119 -6.556 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.531 -6.350 4.930 1.00 0.00 H new ATOM 418 N VAL A 45 4.526 -1.005 2.347 1.00 0.00 N ATOM 419 CA VAL A 45 5.966 -0.920 2.562 1.00 0.00 C ATOM 420 C VAL A 45 6.365 -1.796 3.747 1.00 0.00 C ATOM 421 O VAL A 45 5.654 -1.829 4.755 1.00 0.00 O ATOM 422 CB VAL A 45 6.412 0.540 2.821 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.926 0.642 2.939 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.898 1.463 1.726 1.00 0.00 C ATOM 0 H VAL A 45 3.964 -0.403 2.949 1.00 0.00 H new ATOM 0 HA VAL A 45 6.463 -1.273 1.658 1.00 0.00 H new ATOM 0 HB VAL A 45 5.979 0.856 3.770 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.208 1.679 3.121 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.269 0.022 3.768 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.387 0.298 2.013 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.223 2.484 1.928 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.293 1.140 0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.809 1.427 1.702 1.00 0.00 H new ATOM 434 N GLN A 46 7.479 -2.523 3.623 1.00 0.00 N ATOM 435 CA GLN A 46 7.964 -3.300 4.758 1.00 0.00 C ATOM 436 C GLN A 46 8.702 -2.382 5.716 1.00 0.00 C ATOM 437 O GLN A 46 9.465 -1.513 5.295 1.00 0.00 O ATOM 438 CB GLN A 46 8.941 -4.416 4.374 1.00 0.00 C ATOM 439 CG GLN A 46 8.832 -4.975 2.972 1.00 0.00 C ATOM 440 CD GLN A 46 7.599 -5.802 2.711 1.00 0.00 C ATOM 441 OE1 GLN A 46 7.083 -5.815 1.593 1.00 0.00 O ATOM 442 NE2 GLN A 46 7.150 -6.538 3.713 1.00 0.00 N ATOM 0 H GLN A 46 8.044 -2.588 2.776 1.00 0.00 H new ATOM 0 HA GLN A 46 7.080 -3.757 5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.955 -4.040 4.510 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.809 -5.238 5.077 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.852 -4.147 2.264 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.711 -5.587 2.772 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.609 -6.495 4.623 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.344 -7.149 3.576 1.00 0.00 H new ATOM 451 N LEU A 47 8.483 -2.591 6.995 1.00 0.00 N ATOM 452 CA LEU A 47 9.165 -1.801 8.016 1.00 0.00 C ATOM 453 C LEU A 47 9.694 -2.721 9.105 1.00 0.00 C ATOM 454 O LEU A 47 9.106 -3.765 9.377 1.00 0.00 O ATOM 455 CB LEU A 47 8.233 -0.759 8.663 1.00 0.00 C ATOM 456 CG LEU A 47 7.905 0.501 7.851 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.174 1.228 7.438 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.055 0.177 6.641 1.00 0.00 C ATOM 0 H LEU A 47 7.843 -3.296 7.360 1.00 0.00 H new ATOM 0 HA LEU A 47 9.981 -1.272 7.524 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.294 -1.255 8.908 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.683 -0.444 9.605 1.00 0.00 H new ATOM 0 HG LEU A 47 7.326 1.163 8.495 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.913 2.117 6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.731 1.521 8.328 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.789 0.568 6.826 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.842 1.093 6.090 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.591 -0.519 5.995 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.119 -0.277 6.965 1.00 0.00 H new ATOM 470 N PRO A 48 10.813 -2.353 9.741 1.00 0.00 N ATOM 471 CA PRO A 48 11.359 -3.090 10.881 1.00 0.00 C ATOM 472 C PRO A 48 10.633 -2.755 12.185 1.00 0.00 C ATOM 473 O PRO A 48 11.104 -3.086 13.270 1.00 0.00 O ATOM 474 CB PRO A 48 12.822 -2.623 10.955 1.00 0.00 C ATOM 475 CG PRO A 48 13.027 -1.717 9.782 1.00 0.00 C ATOM 476 CD PRO A 48 11.667 -1.220 9.388 1.00 0.00 C ATOM 0 HA PRO A 48 11.250 -4.167 10.754 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.017 -2.099 11.891 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.505 -3.472 10.916 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.683 -0.887 10.043 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.500 -2.250 8.957 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.390 -0.316 9.931 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.612 -0.983 8.325 1.00 0.00 H new ATOM 484 N TYR A 49 9.485 -2.094 12.067 1.00 0.00 N ATOM 485 CA TYR A 49 8.743 -1.661 13.248 1.00 0.00 C ATOM 486 C TYR A 49 7.246 -1.888 13.058 1.00 0.00 C ATOM 487 O TYR A 49 6.555 -2.352 13.962 1.00 0.00 O ATOM 488 CB TYR A 49 8.996 -0.173 13.533 1.00 0.00 C ATOM 489 CG TYR A 49 10.454 0.182 13.738 1.00 0.00 C ATOM 490 CD1 TYR A 49 11.085 -0.053 14.953 1.00 0.00 C ATOM 491 CD2 TYR A 49 11.198 0.752 12.711 1.00 0.00 C ATOM 492 CE1 TYR A 49 12.416 0.269 15.140 1.00 0.00 C ATOM 493 CE2 TYR A 49 12.530 1.076 12.890 1.00 0.00 C ATOM 494 CZ TYR A 49 13.133 0.833 14.105 1.00 0.00 C ATOM 495 OH TYR A 49 14.459 1.153 14.287 1.00 0.00 O ATOM 0 H TYR A 49 9.052 -1.848 11.177 1.00 0.00 H new ATOM 0 HA TYR A 49 9.092 -2.253 14.094 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.604 0.416 12.704 1.00 0.00 H new ATOM 0 HB3 TYR A 49 8.435 0.115 14.422 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.526 -0.495 15.765 1.00 0.00 H new ATOM 0 HD2 TYR A 49 10.728 0.945 11.758 1.00 0.00 H new ATOM 0 HE1 TYR A 49 12.892 0.080 16.091 1.00 0.00 H new ATOM 0 HE2 TYR A 49 13.095 1.517 12.082 1.00 0.00 H new ATOM 0 HH TYR A 49 14.818 1.540 13.462 1.00 0.00 H new ATOM 505 N SER A 50 6.753 -1.541 11.879 1.00 0.00 N ATOM 506 CA SER A 50 5.337 -1.678 11.569 1.00 0.00 C ATOM 507 C SER A 50 5.173 -1.991 10.084 1.00 0.00 C ATOM 508 O SER A 50 6.092 -2.517 9.463 1.00 0.00 O ATOM 509 CB SER A 50 4.598 -0.386 11.932 1.00 0.00 C ATOM 510 OG SER A 50 4.792 -0.057 13.297 1.00 0.00 O ATOM 0 H SER A 50 7.315 -1.161 11.118 1.00 0.00 H new ATOM 0 HA SER A 50 4.910 -2.494 12.152 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.954 0.430 11.303 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.533 -0.503 11.730 1.00 0.00 H new ATOM 0 HG SER A 50 4.312 0.772 13.505 1.00 0.00 H new ATOM 516 N GLU A 51 4.009 -1.690 9.523 1.00 0.00 N ATOM 517 CA GLU A 51 3.817 -1.891 8.091 1.00 0.00 C ATOM 518 C GLU A 51 3.028 -0.729 7.495 1.00 0.00 C ATOM 519 O GLU A 51 2.035 -0.284 8.072 1.00 0.00 O ATOM 520 CB GLU A 51 3.066 -3.203 7.801 1.00 0.00 C ATOM 521 CG GLU A 51 3.412 -4.365 8.726 1.00 0.00 C ATOM 522 CD GLU A 51 2.430 -4.511 9.876 1.00 0.00 C ATOM 523 OE1 GLU A 51 2.453 -3.669 10.802 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.618 -5.458 9.851 1.00 0.00 O ATOM 0 H GLU A 51 3.202 -1.315 10.021 1.00 0.00 H new ATOM 0 HA GLU A 51 4.806 -1.944 7.635 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.995 -3.013 7.868 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.273 -3.503 6.774 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.430 -5.290 8.150 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.415 -4.219 9.126 1.00 0.00 H new ATOM 531 N ILE A 52 3.469 -0.240 6.345 1.00 0.00 N ATOM 532 CA ILE A 52 2.755 0.837 5.667 1.00 0.00 C ATOM 533 C ILE A 52 1.716 0.271 4.715 1.00 0.00 C ATOM 534 O ILE A 52 2.035 -0.568 3.878 1.00 0.00 O ATOM 535 CB ILE A 52 3.710 1.750 4.872 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.652 2.484 5.822 1.00 0.00 C ATOM 537 CG2 ILE A 52 2.926 2.748 4.026 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.666 3.365 5.122 1.00 0.00 C ATOM 0 H ILE A 52 4.308 -0.566 5.865 1.00 0.00 H new ATOM 0 HA ILE A 52 2.270 1.430 6.442 1.00 0.00 H new ATOM 0 HB ILE A 52 4.302 1.126 4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.061 3.097 6.502 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.181 1.751 6.431 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.620 3.382 3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.290 2.209 3.324 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.307 3.368 4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.298 3.852 5.864 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.284 2.755 4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.146 4.122 4.535 1.00 0.00 H new ATOM 550 N GLN A 53 0.476 0.721 4.861 1.00 0.00 N ATOM 551 CA GLN A 53 -0.577 0.309 3.945 1.00 0.00 C ATOM 552 C GLN A 53 -1.466 1.506 3.627 1.00 0.00 C ATOM 553 O GLN A 53 -1.921 2.203 4.538 1.00 0.00 O ATOM 554 CB GLN A 53 -1.423 -0.814 4.554 1.00 0.00 C ATOM 555 CG GLN A 53 -0.618 -2.009 5.041 1.00 0.00 C ATOM 556 CD GLN A 53 -1.495 -3.114 5.593 1.00 0.00 C ATOM 557 OE1 GLN A 53 -2.668 -2.748 6.084 1.00 0.00 O flip ATOM 558 NE2 GLN A 53 -1.132 -4.287 5.567 1.00 0.00 N flip ATOM 0 H GLN A 53 0.178 1.363 5.595 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.117 -0.066 3.031 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.994 -0.410 5.390 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.144 -1.155 3.810 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.021 -2.401 4.217 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.079 -1.683 5.813 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.220 -4.530 5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.743 -5.018 5.932 1.00 0.00 H new ATOM 567 N GLU A 54 -1.717 1.726 2.340 1.00 0.00 N ATOM 568 CA GLU A 54 -2.512 2.865 1.880 1.00 0.00 C ATOM 569 C GLU A 54 -2.786 2.756 0.380 1.00 0.00 C ATOM 570 O GLU A 54 -2.136 1.985 -0.316 1.00 0.00 O ATOM 571 CB GLU A 54 -1.800 4.189 2.200 1.00 0.00 C ATOM 572 CG GLU A 54 -0.315 4.201 1.864 1.00 0.00 C ATOM 573 CD GLU A 54 0.362 5.496 2.279 1.00 0.00 C ATOM 574 OE1 GLU A 54 -0.230 6.578 2.059 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.491 5.440 2.796 1.00 0.00 O ATOM 0 H GLU A 54 -1.378 1.125 1.589 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.465 2.852 2.408 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.291 4.993 1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.922 4.406 3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.174 3.363 2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.187 4.055 0.792 1.00 0.00 H new ATOM 582 N CYS A 55 -3.751 3.522 -0.112 1.00 0.00 N ATOM 583 CA CYS A 55 -4.102 3.485 -1.533 1.00 0.00 C ATOM 584 C CYS A 55 -3.249 4.462 -2.335 1.00 0.00 C ATOM 585 O CYS A 55 -3.028 5.604 -1.920 1.00 0.00 O ATOM 586 CB CYS A 55 -5.583 3.824 -1.723 1.00 0.00 C ATOM 587 SG CYS A 55 -6.728 2.661 -0.918 1.00 0.00 S ATOM 0 H CYS A 55 -4.304 4.174 0.445 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.911 2.476 -1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.767 4.825 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.803 3.852 -2.790 1.00 0.00 H new ATOM 592 N LYS A 56 -2.765 4.001 -3.480 1.00 0.00 N ATOM 593 CA LYS A 56 -1.966 4.835 -4.370 1.00 0.00 C ATOM 594 C LYS A 56 -2.392 4.583 -5.802 1.00 0.00 C ATOM 595 O LYS A 56 -2.951 3.533 -6.102 1.00 0.00 O ATOM 596 CB LYS A 56 -0.476 4.502 -4.234 1.00 0.00 C ATOM 597 CG LYS A 56 0.073 4.647 -2.828 1.00 0.00 C ATOM 598 CD LYS A 56 0.064 6.085 -2.347 1.00 0.00 C ATOM 599 CE LYS A 56 0.235 6.130 -0.843 1.00 0.00 C ATOM 600 NZ LYS A 56 0.256 7.511 -0.295 1.00 0.00 N ATOM 0 H LYS A 56 -2.912 3.049 -3.816 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.122 5.880 -4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.313 3.478 -4.571 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.091 5.151 -4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.518 4.035 -2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.093 4.264 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.866 6.643 -2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.873 6.565 -2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.577 5.573 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.163 5.626 -0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.256 7.472 0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.112 8.002 -0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.586 8.027 -0.622 1.00 0.00 H new ATOM 614 N THR A 57 -2.139 5.528 -6.689 1.00 0.00 N ATOM 615 CA THR A 57 -2.394 5.262 -8.089 1.00 0.00 C ATOM 616 C THR A 57 -1.353 4.268 -8.577 1.00 0.00 C ATOM 617 O THR A 57 -0.259 4.200 -8.013 1.00 0.00 O ATOM 618 CB THR A 57 -2.356 6.541 -8.957 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.007 6.908 -9.263 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.035 7.703 -8.248 1.00 0.00 C ATOM 0 H THR A 57 -1.770 6.455 -6.475 1.00 0.00 H new ATOM 0 HA THR A 57 -3.401 4.856 -8.185 1.00 0.00 H new ATOM 0 HB THR A 57 -2.891 6.322 -9.881 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.888 6.937 -10.235 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.994 8.590 -8.881 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.076 7.449 -8.047 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.523 7.905 -7.307 1.00 0.00 H new ATOM 628 N VAL A 58 -1.698 3.478 -9.583 1.00 0.00 N ATOM 629 CA VAL A 58 -0.772 2.486 -10.123 1.00 0.00 C ATOM 630 C VAL A 58 0.600 3.115 -10.395 1.00 0.00 C ATOM 631 O VAL A 58 1.625 2.616 -9.924 1.00 0.00 O ATOM 632 CB VAL A 58 -1.323 1.878 -11.433 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.270 1.038 -12.136 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.567 1.050 -11.156 1.00 0.00 C ATOM 0 H VAL A 58 -2.608 3.502 -10.042 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.663 1.696 -9.380 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.593 2.701 -12.095 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.688 0.624 -13.054 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.591 1.661 -12.378 1.00 0.00 H new ATOM 0 HG13 VAL A 58 0.044 0.225 -11.481 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -2.940 0.630 -12.090 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.320 0.241 -10.468 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.334 1.684 -10.711 1.00 0.00 H new ATOM 644 N GLN A 59 0.600 4.225 -11.130 1.00 0.00 N ATOM 645 CA GLN A 59 1.841 4.922 -11.449 1.00 0.00 C ATOM 646 C GLN A 59 2.517 5.443 -10.192 1.00 0.00 C ATOM 647 O GLN A 59 3.657 5.099 -9.916 1.00 0.00 O ATOM 648 CB GLN A 59 1.576 6.087 -12.405 1.00 0.00 C ATOM 649 CG GLN A 59 2.680 7.137 -12.402 1.00 0.00 C ATOM 650 CD GLN A 59 2.422 8.256 -13.389 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.757 9.239 -13.071 1.00 0.00 O ATOM 652 NE2 GLN A 59 2.960 8.122 -14.589 1.00 0.00 N ATOM 0 H GLN A 59 -0.240 4.658 -11.513 1.00 0.00 H new ATOM 0 HA GLN A 59 2.504 4.204 -11.932 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.458 5.698 -13.416 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.633 6.562 -12.134 1.00 0.00 H new ATOM 0 HG2 GLN A 59 2.775 7.556 -11.400 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.631 6.660 -12.640 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.506 7.290 -14.813 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.830 8.851 -15.291 1.00 0.00 H new ATOM 661 N GLN A 60 1.790 6.236 -9.412 1.00 0.00 N ATOM 662 CA GLN A 60 2.361 6.890 -8.241 1.00 0.00 C ATOM 663 C GLN A 60 2.927 5.870 -7.272 1.00 0.00 C ATOM 664 O GLN A 60 3.953 6.102 -6.676 1.00 0.00 O ATOM 665 CB GLN A 60 1.301 7.745 -7.541 1.00 0.00 C ATOM 666 CG GLN A 60 1.810 8.508 -6.330 1.00 0.00 C ATOM 667 CD GLN A 60 0.722 9.332 -5.672 1.00 0.00 C ATOM 668 OE1 GLN A 60 0.519 10.493 -6.005 1.00 0.00 O ATOM 669 NE2 GLN A 60 0.008 8.728 -4.735 1.00 0.00 N ATOM 0 H GLN A 60 0.803 6.441 -9.570 1.00 0.00 H new ATOM 0 HA GLN A 60 3.174 7.534 -8.576 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.894 8.457 -8.259 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.479 7.100 -7.230 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.219 7.804 -5.605 1.00 0.00 H new ATOM 0 HG3 GLN A 60 2.626 9.164 -6.633 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.208 7.759 -4.486 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -0.743 9.231 -4.262 1.00 0.00 H new ATOM 678 N CYS A 61 2.271 4.736 -7.127 1.00 0.00 N ATOM 679 CA CYS A 61 2.754 3.714 -6.211 1.00 0.00 C ATOM 680 C CYS A 61 4.024 3.063 -6.761 1.00 0.00 C ATOM 681 O CYS A 61 4.892 2.653 -6.000 1.00 0.00 O ATOM 682 CB CYS A 61 1.671 2.666 -5.956 1.00 0.00 C ATOM 683 SG CYS A 61 1.802 1.832 -4.340 1.00 0.00 S ATOM 0 H CYS A 61 1.412 4.497 -7.623 1.00 0.00 H new ATOM 0 HA CYS A 61 2.997 4.187 -5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.694 3.145 -6.027 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.716 1.915 -6.744 1.00 0.00 H new ATOM 688 N ALA A 62 4.128 2.949 -8.082 1.00 0.00 N ATOM 689 CA ALA A 62 5.380 2.500 -8.684 1.00 0.00 C ATOM 690 C ALA A 62 6.471 3.549 -8.462 1.00 0.00 C ATOM 691 O ALA A 62 7.623 3.218 -8.170 1.00 0.00 O ATOM 692 CB ALA A 62 5.194 2.226 -10.169 1.00 0.00 C ATOM 0 H ALA A 62 3.380 3.156 -8.743 1.00 0.00 H new ATOM 0 HA ALA A 62 5.685 1.570 -8.205 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.139 1.893 -10.599 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.440 1.451 -10.304 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.870 3.138 -10.670 1.00 0.00 H new ATOM 698 N GLU A 63 6.073 4.812 -8.578 1.00 0.00 N ATOM 699 CA GLU A 63 6.954 5.942 -8.330 1.00 0.00 C ATOM 700 C GLU A 63 7.500 5.892 -6.902 1.00 0.00 C ATOM 701 O GLU A 63 8.713 5.913 -6.668 1.00 0.00 O ATOM 702 CB GLU A 63 6.165 7.233 -8.543 1.00 0.00 C ATOM 703 CG GLU A 63 5.649 7.404 -9.959 1.00 0.00 C ATOM 704 CD GLU A 63 6.699 7.135 -11.020 1.00 0.00 C ATOM 705 OE1 GLU A 63 7.532 8.028 -11.272 1.00 0.00 O ATOM 706 OE2 GLU A 63 6.667 6.038 -11.615 1.00 0.00 O ATOM 0 H GLU A 63 5.126 5.079 -8.848 1.00 0.00 H new ATOM 0 HA GLU A 63 7.798 5.903 -9.018 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.321 7.251 -7.853 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.800 8.082 -8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 63 4.806 6.731 -10.114 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.273 8.420 -10.080 1.00 0.00 H new ATOM 713 N VAL A 64 6.579 5.775 -5.956 1.00 0.00 N ATOM 714 CA VAL A 64 6.895 5.741 -4.567 1.00 0.00 C ATOM 715 C VAL A 64 7.606 4.440 -4.196 1.00 0.00 C ATOM 716 O VAL A 64 8.334 4.374 -3.211 1.00 0.00 O ATOM 717 CB VAL A 64 5.620 5.922 -3.739 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.819 7.133 -4.192 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.793 4.667 -3.743 1.00 0.00 C ATOM 0 H VAL A 64 5.581 5.701 -6.153 1.00 0.00 H new ATOM 0 HA VAL A 64 7.577 6.562 -4.346 1.00 0.00 H new ATOM 0 HB VAL A 64 5.919 6.114 -2.709 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.922 7.226 -3.579 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.426 8.032 -4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.533 7.010 -5.237 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.893 4.822 -3.148 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.513 4.419 -4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.373 3.848 -3.317 1.00 0.00 H new ATOM 729 N LEU A 65 7.353 3.389 -4.962 1.00 0.00 N ATOM 730 CA LEU A 65 8.048 2.138 -4.748 1.00 0.00 C ATOM 731 C LEU A 65 9.547 2.380 -4.848 1.00 0.00 C ATOM 732 O LEU A 65 10.310 2.014 -3.960 1.00 0.00 O ATOM 733 CB LEU A 65 7.636 1.105 -5.802 1.00 0.00 C ATOM 734 CG LEU A 65 7.644 -0.366 -5.361 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.768 -0.670 -4.397 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.305 -0.753 -4.766 1.00 0.00 C ATOM 0 H LEU A 65 6.679 3.381 -5.728 1.00 0.00 H new ATOM 0 HA LEU A 65 7.790 1.755 -3.761 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.632 1.352 -6.147 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.302 1.208 -6.659 1.00 0.00 H new ATOM 0 HG LEU A 65 7.818 -0.968 -6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.731 -1.722 -4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.724 -0.456 -4.874 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.660 -0.051 -3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.331 -1.799 -4.460 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.097 -0.126 -3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.522 -0.613 -5.511 1.00 0.00 H new ATOM 748 N GLU A 66 9.963 3.034 -5.921 1.00 0.00 N ATOM 749 CA GLU A 66 11.378 3.210 -6.163 1.00 0.00 C ATOM 750 C GLU A 66 11.989 4.240 -5.233 1.00 0.00 C ATOM 751 O GLU A 66 13.132 4.080 -4.808 1.00 0.00 O ATOM 752 CB GLU A 66 11.663 3.560 -7.626 1.00 0.00 C ATOM 753 CG GLU A 66 13.148 3.555 -7.959 1.00 0.00 C ATOM 754 CD GLU A 66 13.429 3.786 -9.429 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.303 2.823 -10.214 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.797 4.923 -9.793 1.00 0.00 O ATOM 0 H GLU A 66 9.349 3.444 -6.625 1.00 0.00 H new ATOM 0 HA GLU A 66 11.852 2.252 -5.950 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.149 2.848 -8.271 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.250 4.545 -7.846 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.648 4.327 -7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.578 2.599 -7.659 1.00 0.00 H new ATOM 763 N GLU A 67 11.236 5.276 -4.888 1.00 0.00 N ATOM 764 CA GLU A 67 11.766 6.295 -4.007 1.00 0.00 C ATOM 765 C GLU A 67 12.176 5.674 -2.667 1.00 0.00 C ATOM 766 O GLU A 67 13.243 5.974 -2.140 1.00 0.00 O ATOM 767 CB GLU A 67 10.738 7.394 -3.806 1.00 0.00 C ATOM 768 CG GLU A 67 9.549 6.889 -3.085 1.00 0.00 C ATOM 769 CD GLU A 67 8.522 7.964 -2.787 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.911 8.486 -3.742 1.00 0.00 O ATOM 771 OE2 GLU A 67 8.333 8.287 -1.597 1.00 0.00 O ATOM 0 H GLU A 67 10.277 5.428 -5.200 1.00 0.00 H new ATOM 0 HA GLU A 67 12.653 6.736 -4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.185 8.215 -3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.437 7.795 -4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.080 6.104 -3.678 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.868 6.433 -2.148 1.00 0.00 H new ATOM 778 N VAL A 68 11.335 4.779 -2.141 1.00 0.00 N ATOM 779 CA VAL A 68 11.628 4.119 -0.873 1.00 0.00 C ATOM 780 C VAL A 68 12.620 2.970 -1.051 1.00 0.00 C ATOM 781 O VAL A 68 13.505 2.768 -0.219 1.00 0.00 O ATOM 782 CB VAL A 68 10.342 3.590 -0.181 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.409 4.741 0.167 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.617 2.557 -1.046 1.00 0.00 C ATOM 0 H VAL A 68 10.454 4.499 -2.572 1.00 0.00 H new ATOM 0 HA VAL A 68 12.078 4.878 -0.233 1.00 0.00 H new ATOM 0 HB VAL A 68 10.647 3.093 0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.514 4.350 0.651 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.916 5.429 0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.128 5.269 -0.744 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.723 2.211 -0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.333 3.012 -1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 68 10.278 1.711 -1.233 1.00 0.00 H new ATOM 794 N THR A 69 12.481 2.233 -2.145 1.00 0.00 N ATOM 795 CA THR A 69 13.299 1.052 -2.372 1.00 0.00 C ATOM 796 C THR A 69 14.732 1.432 -2.756 1.00 0.00 C ATOM 797 O THR A 69 15.661 0.641 -2.589 1.00 0.00 O ATOM 798 CB THR A 69 12.634 0.142 -3.428 1.00 0.00 C ATOM 799 OG1 THR A 69 11.402 -0.350 -2.890 1.00 0.00 O ATOM 800 CG2 THR A 69 13.503 -1.040 -3.824 1.00 0.00 C ATOM 0 H THR A 69 11.810 2.433 -2.887 1.00 0.00 H new ATOM 0 HA THR A 69 13.367 0.489 -1.441 1.00 0.00 H new ATOM 0 HB THR A 69 12.475 0.740 -4.325 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.393 -0.217 -1.919 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.982 -1.642 -4.568 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.441 -0.677 -4.243 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.710 -1.650 -2.945 1.00 0.00 H new ATOM 808 N ALA A 70 14.917 2.663 -3.218 1.00 0.00 N ATOM 809 CA ALA A 70 16.260 3.166 -3.481 1.00 0.00 C ATOM 810 C ALA A 70 16.970 3.481 -2.169 1.00 0.00 C ATOM 811 O ALA A 70 18.197 3.500 -2.102 1.00 0.00 O ATOM 812 CB ALA A 70 16.207 4.402 -4.366 1.00 0.00 C ATOM 0 H ALA A 70 14.165 3.324 -3.416 1.00 0.00 H new ATOM 0 HA ALA A 70 16.822 2.394 -4.007 1.00 0.00 H new ATOM 0 HB1 ALA A 70 17.219 4.761 -4.550 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.733 4.150 -5.315 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.630 5.182 -3.868 1.00 0.00 H new ATOM 818 N ILE A 71 16.182 3.726 -1.126 1.00 0.00 N ATOM 819 CA ILE A 71 16.725 3.984 0.202 1.00 0.00 C ATOM 820 C ILE A 71 17.010 2.662 0.904 1.00 0.00 C ATOM 821 O ILE A 71 17.812 2.591 1.834 1.00 0.00 O ATOM 822 CB ILE A 71 15.744 4.801 1.076 1.00 0.00 C ATOM 823 CG1 ILE A 71 15.037 5.874 0.244 1.00 0.00 C ATOM 824 CG2 ILE A 71 16.485 5.442 2.242 1.00 0.00 C ATOM 825 CD1 ILE A 71 14.003 6.664 1.020 1.00 0.00 C ATOM 0 H ILE A 71 15.164 3.751 -1.176 1.00 0.00 H new ATOM 0 HA ILE A 71 17.641 4.561 0.074 1.00 0.00 H new ATOM 0 HB ILE A 71 14.989 4.120 1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.783 6.562 -0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.553 5.399 -0.609 1.00 0.00 H new ATOM 0 HG21 ILE A 71 15.783 6.014 2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.944 4.665 2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 71 17.259 6.107 1.860 1.00 0.00 H new ATOM 0 HD11 ILE A 71 13.545 7.405 0.365 1.00 0.00 H new ATOM 0 HD12 ILE A 71 13.235 5.988 1.396 1.00 0.00 H new ATOM 0 HD13 ILE A 71 14.484 7.169 1.858 1.00 0.00 H new ATOM 837 N GLY A 72 16.339 1.614 0.444 1.00 0.00 N ATOM 838 CA GLY A 72 16.503 0.318 1.064 1.00 0.00 C ATOM 839 C GLY A 72 15.226 -0.172 1.713 1.00 0.00 C ATOM 840 O GLY A 72 15.230 -1.172 2.429 1.00 0.00 O ATOM 0 H GLY A 72 15.689 1.639 -0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.827 -0.403 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.292 0.373 1.814 1.00 0.00 H new ATOM 844 N TYR A 73 14.126 0.532 1.464 1.00 0.00 N ATOM 845 CA TYR A 73 12.842 0.156 2.024 1.00 0.00 C ATOM 846 C TYR A 73 11.981 -0.559 0.985 1.00 0.00 C ATOM 847 O TYR A 73 11.497 0.059 0.035 1.00 0.00 O ATOM 848 CB TYR A 73 12.110 1.392 2.547 1.00 0.00 C ATOM 849 CG TYR A 73 12.790 2.055 3.723 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.648 1.547 5.009 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.568 3.190 3.550 1.00 0.00 C ATOM 852 CE1 TYR A 73 13.263 2.152 6.087 1.00 0.00 C ATOM 853 CE2 TYR A 73 14.188 3.801 4.622 1.00 0.00 C ATOM 854 CZ TYR A 73 14.034 3.279 5.888 1.00 0.00 C ATOM 855 OH TYR A 73 14.650 3.887 6.959 1.00 0.00 O ATOM 0 H TYR A 73 14.103 1.366 0.877 1.00 0.00 H new ATOM 0 HA TYR A 73 13.022 -0.529 2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 73 12.017 2.116 1.738 1.00 0.00 H new ATOM 0 HB3 TYR A 73 11.099 1.107 2.838 1.00 0.00 H new ATOM 0 HD1 TYR A 73 12.046 0.664 5.168 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.691 3.603 2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 73 13.141 1.746 7.080 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.791 4.684 4.469 1.00 0.00 H new ATOM 0 HH TYR A 73 15.155 4.667 6.647 1.00 0.00 H new ATOM 865 N PRO A 74 11.817 -1.879 1.135 1.00 0.00 N ATOM 866 CA PRO A 74 10.947 -2.682 0.269 1.00 0.00 C ATOM 867 C PRO A 74 9.493 -2.234 0.320 1.00 0.00 C ATOM 868 O PRO A 74 8.962 -1.954 1.395 1.00 0.00 O ATOM 869 CB PRO A 74 11.061 -4.085 0.863 1.00 0.00 C ATOM 870 CG PRO A 74 12.359 -4.089 1.577 1.00 0.00 C ATOM 871 CD PRO A 74 12.491 -2.711 2.145 1.00 0.00 C ATOM 0 HA PRO A 74 11.244 -2.603 -0.777 1.00 0.00 H new ATOM 0 HB2 PRO A 74 10.235 -4.295 1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 74 11.035 -4.848 0.085 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.375 -4.844 2.363 1.00 0.00 H new ATOM 0 HG3 PRO A 74 13.182 -4.317 0.900 1.00 0.00 H new ATOM 0 HD2 PRO A 74 12.014 -2.628 3.122 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.535 -2.425 2.275 1.00 0.00 H new ATOM 879 N ALA A 75 8.851 -2.178 -0.833 1.00 0.00 N ATOM 880 CA ALA A 75 7.431 -1.875 -0.895 1.00 0.00 C ATOM 881 C ALA A 75 6.742 -2.774 -1.914 1.00 0.00 C ATOM 882 O ALA A 75 7.394 -3.357 -2.781 1.00 0.00 O ATOM 883 CB ALA A 75 7.203 -0.407 -1.219 1.00 0.00 C ATOM 0 H ALA A 75 9.290 -2.338 -1.740 1.00 0.00 H new ATOM 0 HA ALA A 75 6.994 -2.070 0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.133 -0.205 -1.260 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.659 0.211 -0.446 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.653 -0.173 -2.184 1.00 0.00 H new ATOM 889 N LYS A 76 5.431 -2.899 -1.790 1.00 0.00 N ATOM 890 CA LYS A 76 4.656 -3.759 -2.670 1.00 0.00 C ATOM 891 C LYS A 76 3.384 -3.047 -3.107 1.00 0.00 C ATOM 892 O LYS A 76 2.525 -2.746 -2.281 1.00 0.00 O ATOM 893 CB LYS A 76 4.270 -5.058 -1.947 1.00 0.00 C ATOM 894 CG LYS A 76 5.401 -5.741 -1.228 1.00 0.00 C ATOM 895 CD LYS A 76 6.185 -6.623 -2.158 1.00 0.00 C ATOM 896 CE LYS A 76 7.168 -7.469 -1.389 1.00 0.00 C ATOM 897 NZ LYS A 76 6.595 -7.981 -0.117 1.00 0.00 N ATOM 0 H LYS A 76 4.878 -2.413 -1.084 1.00 0.00 H new ATOM 0 HA LYS A 76 5.268 -3.995 -3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.482 -4.836 -1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.850 -5.752 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 76 6.061 -4.992 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 76 5.005 -6.337 -0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 76 5.505 -7.265 -2.718 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.717 -6.010 -2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 76 7.483 -8.309 -2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 76 8.060 -6.881 -1.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.135 -8.813 0.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.647 -7.240 0.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.601 -8.249 -0.267 1.00 0.00 H new ATOM 911 N CYS A 77 3.266 -2.760 -4.394 1.00 0.00 N ATOM 912 CA CYS A 77 2.020 -2.208 -4.905 1.00 0.00 C ATOM 913 C CYS A 77 1.362 -3.202 -5.856 1.00 0.00 C ATOM 914 O CYS A 77 1.734 -3.295 -7.025 1.00 0.00 O ATOM 915 CB CYS A 77 2.242 -0.869 -5.616 1.00 0.00 C ATOM 916 SG CYS A 77 3.158 0.354 -4.635 1.00 0.00 S ATOM 0 H CYS A 77 3.999 -2.896 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 77 1.363 -2.027 -4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.781 -1.050 -6.546 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.273 -0.449 -5.886 1.00 0.00 H new ATOM 921 N CYS A 78 0.396 -3.953 -5.355 1.00 0.00 N ATOM 922 CA CYS A 78 -0.287 -4.958 -6.161 1.00 0.00 C ATOM 923 C CYS A 78 -1.733 -4.546 -6.427 1.00 0.00 C ATOM 924 O CYS A 78 -2.232 -3.603 -5.815 1.00 0.00 O ATOM 925 CB CYS A 78 -0.222 -6.314 -5.459 1.00 0.00 C ATOM 926 SG CYS A 78 -0.745 -6.258 -3.720 1.00 0.00 S ATOM 0 H CYS A 78 0.065 -3.888 -4.393 1.00 0.00 H new ATOM 0 HA CYS A 78 0.215 -5.041 -7.125 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.852 -7.023 -5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.799 -6.692 -5.511 1.00 0.00 H new ATOM 931 N CYS A 79 -2.394 -5.237 -7.351 1.00 0.00 N ATOM 932 CA CYS A 79 -3.757 -4.869 -7.718 1.00 0.00 C ATOM 933 C CYS A 79 -4.752 -5.908 -7.218 1.00 0.00 C ATOM 934 O CYS A 79 -4.843 -7.004 -7.770 1.00 0.00 O ATOM 935 CB CYS A 79 -3.892 -4.731 -9.235 1.00 0.00 C ATOM 936 SG CYS A 79 -2.670 -3.652 -10.005 1.00 0.00 S ATOM 0 H CYS A 79 -2.016 -6.041 -7.852 1.00 0.00 H new ATOM 0 HA CYS A 79 -3.976 -3.909 -7.250 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -3.817 -5.721 -9.684 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -4.888 -4.352 -9.464 1.00 0.00 H new ATOM 0 HG CYS A 79 -2.876 -3.610 -11.288 1.00 0.00 H new ATOM 942 N GLU A 80 -5.484 -5.546 -6.174 1.00 0.00 N ATOM 943 CA GLU A 80 -6.483 -6.417 -5.564 1.00 0.00 C ATOM 944 C GLU A 80 -7.076 -5.681 -4.376 1.00 0.00 C ATOM 945 O GLU A 80 -6.412 -4.807 -3.811 1.00 0.00 O ATOM 946 CB GLU A 80 -5.840 -7.726 -5.084 1.00 0.00 C ATOM 947 CG GLU A 80 -6.830 -8.761 -4.573 1.00 0.00 C ATOM 948 CD GLU A 80 -6.173 -9.802 -3.687 1.00 0.00 C ATOM 949 OE1 GLU A 80 -5.176 -10.416 -4.115 1.00 0.00 O ATOM 950 OE2 GLU A 80 -6.632 -9.984 -2.542 1.00 0.00 O ATOM 0 H GLU A 80 -5.402 -4.635 -5.723 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.253 -6.664 -6.295 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.271 -8.160 -5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.129 -7.498 -4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.620 -8.259 -4.015 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.304 -9.256 -5.421 1.00 0.00 H new ATOM 957 N ASP A 81 -8.308 -5.996 -3.997 1.00 0.00 N ATOM 958 CA ASP A 81 -8.813 -5.408 -2.768 1.00 0.00 C ATOM 959 C ASP A 81 -8.000 -5.930 -1.612 1.00 0.00 C ATOM 960 O ASP A 81 -7.648 -7.108 -1.576 1.00 0.00 O ATOM 961 CB ASP A 81 -10.287 -5.719 -2.494 1.00 0.00 C ATOM 962 CG ASP A 81 -11.248 -5.012 -3.431 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.214 -3.761 -3.504 1.00 0.00 O ATOM 964 OD2 ASP A 81 -12.097 -5.689 -4.046 1.00 0.00 O ATOM 0 H ASP A 81 -8.945 -6.620 -4.492 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.728 -4.327 -2.882 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.442 -6.795 -2.574 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.523 -5.438 -1.468 1.00 0.00 H new ATOM 969 N LEU A 82 -7.692 -5.047 -0.681 1.00 0.00 N ATOM 970 CA LEU A 82 -7.013 -5.428 0.548 1.00 0.00 C ATOM 971 C LEU A 82 -5.641 -6.025 0.227 1.00 0.00 C ATOM 972 O LEU A 82 -5.074 -6.766 1.029 1.00 0.00 O ATOM 973 CB LEU A 82 -7.855 -6.450 1.347 1.00 0.00 C ATOM 974 CG LEU A 82 -9.356 -6.137 1.539 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.641 -4.643 1.563 1.00 0.00 C ATOM 976 CD2 LEU A 82 -10.205 -6.859 0.508 1.00 0.00 C ATOM 0 H LEU A 82 -7.903 -4.052 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.883 -4.534 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.773 -7.416 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -7.405 -6.560 2.334 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.636 -6.516 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.710 -4.479 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -9.094 -4.181 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.323 -4.197 0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -11.256 -6.619 0.669 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.910 -6.543 -0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -10.060 -7.935 0.606 1.00 0.00 H new ATOM 988 N CYS A 83 -5.103 -5.666 -0.939 1.00 0.00 N ATOM 989 CA CYS A 83 -3.890 -6.310 -1.431 1.00 0.00 C ATOM 990 C CYS A 83 -2.673 -5.922 -0.602 1.00 0.00 C ATOM 991 O CYS A 83 -1.767 -6.732 -0.412 1.00 0.00 O ATOM 992 CB CYS A 83 -3.652 -5.968 -2.902 1.00 0.00 C ATOM 993 SG CYS A 83 -2.565 -7.147 -3.762 1.00 0.00 S ATOM 0 H CYS A 83 -5.483 -4.944 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 83 -4.034 -7.386 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.612 -5.931 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.216 -4.971 -2.968 1.00 0.00 H new ATOM 998 N ASN A 84 -2.640 -4.689 -0.110 1.00 0.00 N ATOM 999 CA ASN A 84 -1.553 -4.321 0.783 1.00 0.00 C ATOM 1000 C ASN A 84 -1.787 -4.952 2.154 1.00 0.00 C ATOM 1001 O ASN A 84 -2.719 -4.597 2.874 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.338 -2.792 0.857 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.589 -1.943 1.076 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -2.708 -0.861 0.511 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -3.504 -2.386 1.910 1.00 0.00 N ATOM 0 H ASN A 84 -3.322 -3.956 -0.304 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.621 -4.716 0.378 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.637 -2.584 1.665 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -0.862 -2.468 -0.069 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -4.335 -1.826 2.099 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -3.382 -3.289 2.368 1.00 0.00 H new