USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -0.329 USER MOD Set 1.2: A 29 THR OG1 : rot -130:sc= 0.873 USER MOD Set 1.3: A 31 THR OG1 : rot 180:sc= 0.748 USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0353 (180deg=-0.245) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.368 K(o=0.37,f=-5.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= 0.392 (180deg=-0.51) USER MOD Single : A 21 ASN : amide:sc=-0.00365 X(o=-0.0037,f=0.085) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.32 F(o=-4.8!,f=-1.3) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -109:sc= 0.192 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 120:sc= -0.428 USER MOD Single : A 44 TYR OH : rot -64:sc= 0.782 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.18 F(o=-2.8!,f=-0.18) USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= -0.257 (180deg=-0.477) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.454 0.707 3.068 1.00 0.00 N ATOM 61 CA VAL A 4 7.988 0.237 1.766 1.00 0.00 C ATOM 62 C VAL A 4 9.150 -0.381 0.995 1.00 0.00 C ATOM 63 O VAL A 4 10.278 0.104 1.081 1.00 0.00 O ATOM 64 CB VAL A 4 7.381 1.403 0.934 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.986 0.937 -0.449 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.172 1.996 1.633 1.00 0.00 C ATOM 0 HA VAL A 4 7.213 -0.511 1.933 1.00 0.00 H new ATOM 0 HB VAL A 4 8.150 2.170 0.841 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.565 1.773 -1.008 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.865 0.558 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.243 0.144 -0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.766 2.809 1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.412 1.225 1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.468 2.380 2.609 1.00 0.00 H new ATOM 76 N LYS A 5 8.884 -1.446 0.246 1.00 0.00 N ATOM 77 CA LYS A 5 9.932 -2.105 -0.516 1.00 0.00 C ATOM 78 C LYS A 5 9.765 -1.884 -2.023 1.00 0.00 C ATOM 79 O LYS A 5 10.195 -0.864 -2.559 1.00 0.00 O ATOM 80 CB LYS A 5 9.963 -3.607 -0.191 1.00 0.00 C ATOM 81 CG LYS A 5 11.142 -4.032 0.685 1.00 0.00 C ATOM 82 CD LYS A 5 12.480 -3.760 0.002 1.00 0.00 C ATOM 83 CE LYS A 5 13.666 -4.105 0.895 1.00 0.00 C ATOM 84 NZ LYS A 5 13.665 -3.333 2.163 1.00 0.00 N ATOM 0 H LYS A 5 7.959 -1.866 0.152 1.00 0.00 H new ATOM 0 HA LYS A 5 10.883 -1.659 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.035 -3.878 0.311 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.996 -4.169 -1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.102 -3.497 1.634 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.060 -5.094 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.540 -4.341 -0.919 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.534 -2.709 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.648 -5.171 1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.592 -3.910 0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.594 -3.419 2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.471 -2.332 1.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.929 -3.706 2.796 1.00 0.00 H new ATOM 98 N TYR A 6 9.169 -2.858 -2.706 1.00 0.00 N ATOM 99 CA TYR A 6 8.984 -2.780 -4.155 1.00 0.00 C ATOM 100 C TYR A 6 7.760 -1.948 -4.527 1.00 0.00 C ATOM 101 O TYR A 6 6.924 -1.640 -3.681 1.00 0.00 O ATOM 102 CB TYR A 6 8.847 -4.187 -4.759 1.00 0.00 C ATOM 103 CG TYR A 6 9.828 -5.202 -4.185 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.555 -5.866 -2.989 1.00 0.00 C ATOM 105 CD2 TYR A 6 11.031 -5.488 -4.822 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.443 -6.776 -2.455 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.921 -6.400 -4.293 1.00 0.00 C ATOM 108 CZ TYR A 6 11.625 -7.041 -3.109 1.00 0.00 C ATOM 109 OH TYR A 6 12.518 -7.944 -2.579 1.00 0.00 O ATOM 0 H TYR A 6 8.805 -3.711 -2.281 1.00 0.00 H new ATOM 0 HA TYR A 6 9.868 -2.291 -4.564 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.831 -4.545 -4.595 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.993 -4.125 -5.837 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.629 -5.663 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.273 -4.987 -5.748 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.212 -7.279 -1.527 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.848 -6.611 -4.806 1.00 0.00 H new ATOM 0 HH TYR A 6 13.299 -8.014 -3.166 1.00 0.00 H new ATOM 119 N GLY A 7 7.669 -1.609 -5.805 1.00 0.00 N ATOM 120 CA GLY A 7 6.556 -0.831 -6.317 1.00 0.00 C ATOM 121 C GLY A 7 7.014 0.408 -7.051 1.00 0.00 C ATOM 122 O GLY A 7 8.114 0.438 -7.606 1.00 0.00 O ATOM 0 H GLY A 7 8.361 -1.865 -6.510 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.961 -1.450 -6.989 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.906 -0.542 -5.491 1.00 0.00 H new ATOM 126 N ASN A 8 6.162 1.422 -7.076 1.00 0.00 N ATOM 127 CA ASN A 8 6.472 2.670 -7.778 1.00 0.00 C ATOM 128 C ASN A 8 6.339 3.890 -6.856 1.00 0.00 C ATOM 129 O ASN A 8 6.289 5.032 -7.324 1.00 0.00 O ATOM 130 CB ASN A 8 5.527 2.830 -8.969 1.00 0.00 C ATOM 131 CG ASN A 8 4.138 3.249 -8.537 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.624 2.786 -7.517 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.500 4.097 -9.320 1.00 0.00 N ATOM 0 H ASN A 8 5.250 1.410 -6.620 1.00 0.00 H new ATOM 0 HA ASN A 8 7.506 2.616 -8.117 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.932 3.572 -9.657 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.469 1.888 -9.515 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.551 4.389 -9.089 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.956 4.461 -10.157 1.00 0.00 H new ATOM 184 N TYR A 13 7.000 5.964 3.462 1.00 0.00 N ATOM 185 CA TYR A 13 6.502 4.726 4.038 1.00 0.00 C ATOM 186 C TYR A 13 5.019 4.576 3.758 1.00 0.00 C ATOM 187 O TYR A 13 4.418 5.401 3.066 1.00 0.00 O ATOM 188 CB TYR A 13 6.765 4.652 5.541 1.00 0.00 C ATOM 189 CG TYR A 13 8.209 4.860 5.929 1.00 0.00 C ATOM 190 CD1 TYR A 13 9.219 4.142 5.309 1.00 0.00 C ATOM 191 CD2 TYR A 13 8.559 5.753 6.934 1.00 0.00 C ATOM 192 CE1 TYR A 13 10.538 4.309 5.675 1.00 0.00 C ATOM 193 CE2 TYR A 13 9.875 5.929 7.302 1.00 0.00 C ATOM 194 CZ TYR A 13 10.859 5.202 6.673 1.00 0.00 C ATOM 195 OH TYR A 13 12.169 5.369 7.041 1.00 0.00 O ATOM 0 HA TYR A 13 7.042 3.904 3.568 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.154 5.403 6.042 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.439 3.679 5.908 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.969 3.440 4.527 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.787 6.318 7.435 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.314 3.743 5.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.132 6.633 8.079 1.00 0.00 H new ATOM 0 HH TYR A 13 12.225 6.035 7.757 1.00 0.00 H new ATOM 205 N CYS A 14 4.437 3.522 4.292 1.00 0.00 N ATOM 206 CA CYS A 14 3.023 3.257 4.097 1.00 0.00 C ATOM 207 C CYS A 14 2.178 4.334 4.754 1.00 0.00 C ATOM 208 O CYS A 14 2.385 4.669 5.922 1.00 0.00 O ATOM 209 CB CYS A 14 2.659 1.886 4.655 1.00 0.00 C ATOM 210 SG CYS A 14 3.488 0.497 3.819 1.00 0.00 S ATOM 0 H CYS A 14 4.921 2.832 4.866 1.00 0.00 H new ATOM 0 HA CYS A 14 2.818 3.266 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.910 1.859 5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.580 1.750 4.579 1.00 0.00 H new ATOM 215 N LYS A 15 1.230 4.875 4.000 1.00 0.00 N ATOM 216 CA LYS A 15 0.357 5.915 4.519 1.00 0.00 C ATOM 217 C LYS A 15 -0.824 5.281 5.222 1.00 0.00 C ATOM 218 O LYS A 15 -1.645 4.610 4.593 1.00 0.00 O ATOM 219 CB LYS A 15 -0.131 6.844 3.401 1.00 0.00 C ATOM 220 CG LYS A 15 -0.107 8.312 3.795 1.00 0.00 C ATOM 221 CD LYS A 15 -0.776 9.188 2.749 1.00 0.00 C ATOM 222 CE LYS A 15 -0.297 10.629 2.850 1.00 0.00 C ATOM 223 NZ LYS A 15 1.157 10.748 2.555 1.00 0.00 N ATOM 0 H LYS A 15 1.048 4.611 3.032 1.00 0.00 H new ATOM 0 HA LYS A 15 0.925 6.518 5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.493 6.700 2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.147 6.565 3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.612 8.440 4.753 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.925 8.634 3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.561 8.799 1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.858 9.152 2.878 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.861 11.250 2.154 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.497 11.010 3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.357 11.693 2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.701 10.608 3.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.430 10.026 1.858 1.00 0.00 H new ATOM 237 N PHE A 16 -0.891 5.471 6.527 1.00 0.00 N ATOM 238 CA PHE A 16 -1.961 4.894 7.326 1.00 0.00 C ATOM 239 C PHE A 16 -2.811 5.984 7.961 1.00 0.00 C ATOM 240 O PHE A 16 -2.302 6.825 8.711 1.00 0.00 O ATOM 241 CB PHE A 16 -1.372 3.978 8.402 1.00 0.00 C ATOM 242 CG PHE A 16 -0.704 2.746 7.850 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.003 2.280 6.579 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.231 2.060 8.601 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.384 1.157 6.070 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.859 0.936 8.101 1.00 0.00 C ATOM 247 CZ PHE A 16 0.555 0.481 6.830 1.00 0.00 C ATOM 0 H PHE A 16 -0.217 6.021 7.059 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.604 4.305 6.672 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.647 4.542 8.989 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.167 3.675 9.083 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.732 2.804 5.978 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.475 2.408 9.594 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.632 0.806 5.079 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.587 0.412 8.702 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.047 -0.395 6.434 1.00 0.00 H new ATOM 257 N PRO A 17 -4.118 5.991 7.664 1.00 0.00 N ATOM 258 CA PRO A 17 -4.744 5.013 6.781 1.00 0.00 C ATOM 259 C PRO A 17 -4.789 5.469 5.324 1.00 0.00 C ATOM 260 O PRO A 17 -4.783 6.667 5.037 1.00 0.00 O ATOM 261 CB PRO A 17 -6.157 4.935 7.349 1.00 0.00 C ATOM 262 CG PRO A 17 -6.437 6.309 7.894 1.00 0.00 C ATOM 263 CD PRO A 17 -5.099 6.957 8.180 1.00 0.00 C ATOM 0 HA PRO A 17 -4.201 4.068 6.756 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.877 4.663 6.578 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.226 4.179 8.131 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.005 6.900 7.175 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.037 6.248 8.802 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.009 7.922 7.682 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.961 7.134 9.247 1.00 0.00 H new ATOM 271 N PHE A 18 -4.857 4.513 4.406 1.00 0.00 N ATOM 272 CA PHE A 18 -4.935 4.839 2.987 1.00 0.00 C ATOM 273 C PHE A 18 -6.282 4.381 2.437 1.00 0.00 C ATOM 274 O PHE A 18 -6.863 3.417 2.935 1.00 0.00 O ATOM 275 CB PHE A 18 -3.754 4.234 2.204 1.00 0.00 C ATOM 276 CG PHE A 18 -3.793 2.740 2.001 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.533 2.181 0.968 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.084 1.896 2.840 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.559 0.812 0.773 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.106 0.525 2.653 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.848 -0.022 1.620 1.00 0.00 C ATOM 0 H PHE A 18 -4.860 3.515 4.615 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.861 5.919 2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.709 4.713 1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.831 4.486 2.725 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.096 2.824 0.308 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.506 2.314 3.651 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.134 0.393 -0.040 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.544 -0.119 3.313 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.872 -1.092 1.476 1.00 0.00 H new ATOM 291 N LEU A 19 -6.789 5.097 1.441 1.00 0.00 N ATOM 292 CA LEU A 19 -8.090 4.795 0.856 1.00 0.00 C ATOM 293 C LEU A 19 -7.987 3.851 -0.338 1.00 0.00 C ATOM 294 O LEU A 19 -7.311 4.142 -1.330 1.00 0.00 O ATOM 295 CB LEU A 19 -8.770 6.097 0.427 1.00 0.00 C ATOM 296 CG LEU A 19 -10.247 5.974 0.068 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.081 5.785 1.323 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.709 7.200 -0.699 1.00 0.00 C ATOM 0 H LEU A 19 -6.316 5.896 1.019 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.683 4.289 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.668 6.823 1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.236 6.500 -0.434 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.379 5.100 -0.569 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.133 5.699 1.051 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.764 4.878 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.946 6.642 1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.765 7.097 -0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.566 8.089 -0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.128 7.296 -1.616 1.00 0.00 H new ATOM 310 N PHE A 20 -8.695 2.732 -0.241 1.00 0.00 N ATOM 311 CA PHE A 20 -8.738 1.735 -1.300 1.00 0.00 C ATOM 312 C PHE A 20 -10.191 1.410 -1.618 1.00 0.00 C ATOM 313 O PHE A 20 -10.857 0.744 -0.824 1.00 0.00 O ATOM 314 CB PHE A 20 -8.058 0.449 -0.858 1.00 0.00 C ATOM 315 CG PHE A 20 -7.721 -0.489 -1.980 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.589 -0.052 -3.292 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.543 -1.828 -1.705 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.283 -0.951 -4.298 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.240 -2.728 -2.703 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.110 -2.290 -4.003 1.00 0.00 C ATOM 0 H PHE A 20 -9.256 2.491 0.576 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.223 2.138 -2.172 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.142 0.701 -0.324 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.708 -0.067 -0.151 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.726 0.993 -3.527 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.643 -2.178 -0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.179 -0.606 -5.316 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.105 -3.773 -2.467 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.873 -2.991 -4.789 1.00 0.00 H new ATOM 330 N ASN A 21 -10.677 1.881 -2.760 1.00 0.00 N ATOM 331 CA ASN A 21 -12.064 1.642 -3.186 1.00 0.00 C ATOM 332 C ASN A 21 -13.078 2.156 -2.165 1.00 0.00 C ATOM 333 O ASN A 21 -14.238 1.738 -2.165 1.00 0.00 O ATOM 334 CB ASN A 21 -12.311 0.153 -3.446 1.00 0.00 C ATOM 335 CG ASN A 21 -11.734 -0.320 -4.765 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.529 -0.236 -4.999 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.596 -0.813 -5.637 1.00 0.00 N ATOM 0 H ASN A 21 -10.131 2.437 -3.418 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.203 2.199 -4.113 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.874 -0.429 -2.635 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.384 -0.039 -3.435 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.270 -1.142 -6.546 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.587 -0.864 -5.401 1.00 0.00 H new ATOM 344 N GLY A 22 -12.645 3.065 -1.301 1.00 0.00 N ATOM 345 CA GLY A 22 -13.536 3.621 -0.301 1.00 0.00 C ATOM 346 C GLY A 22 -13.289 3.080 1.094 1.00 0.00 C ATOM 347 O GLY A 22 -13.956 3.486 2.046 1.00 0.00 O ATOM 0 H GLY A 22 -11.692 3.428 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.423 4.705 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.567 3.411 -0.587 1.00 0.00 H new ATOM 351 N LYS A 23 -12.323 2.181 1.228 1.00 0.00 N ATOM 352 CA LYS A 23 -11.993 1.604 2.527 1.00 0.00 C ATOM 353 C LYS A 23 -10.602 2.053 2.968 1.00 0.00 C ATOM 354 O LYS A 23 -9.651 1.994 2.191 1.00 0.00 O ATOM 355 CB LYS A 23 -12.052 0.072 2.467 1.00 0.00 C ATOM 356 CG LYS A 23 -11.885 -0.602 3.823 1.00 0.00 C ATOM 357 CD LYS A 23 -11.910 -2.113 3.704 1.00 0.00 C ATOM 358 CE LYS A 23 -11.666 -2.786 5.048 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.551 -4.264 4.920 1.00 0.00 N ATOM 0 H LYS A 23 -11.754 1.835 0.455 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.726 1.954 3.253 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.007 -0.229 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.273 -0.287 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.943 -0.288 4.272 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.681 -0.276 4.492 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.874 -2.431 3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.150 -2.435 2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.753 -2.389 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.483 -2.544 5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.385 -4.682 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.431 -4.647 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.756 -4.497 4.292 1.00 0.00 H new ATOM 373 N GLU A 24 -10.484 2.501 4.213 1.00 0.00 N ATOM 374 CA GLU A 24 -9.197 2.953 4.740 1.00 0.00 C ATOM 375 C GLU A 24 -8.505 1.836 5.513 1.00 0.00 C ATOM 376 O GLU A 24 -9.095 1.228 6.406 1.00 0.00 O ATOM 377 CB GLU A 24 -9.390 4.177 5.628 1.00 0.00 C ATOM 378 CG GLU A 24 -10.106 5.303 4.918 1.00 0.00 C ATOM 379 CD GLU A 24 -10.166 6.567 5.735 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.619 6.583 6.851 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.763 7.550 5.258 1.00 0.00 O ATOM 0 H GLU A 24 -11.258 2.562 4.875 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.560 3.228 3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.957 3.892 6.514 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.417 4.529 5.971 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.601 5.510 3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.120 4.986 4.674 1.00 0.00 H new ATOM 388 N TYR A 25 -7.257 1.563 5.150 1.00 0.00 N ATOM 389 CA TYR A 25 -6.479 0.503 5.789 1.00 0.00 C ATOM 390 C TYR A 25 -5.413 1.062 6.714 1.00 0.00 C ATOM 391 O TYR A 25 -4.707 2.011 6.366 1.00 0.00 O ATOM 392 CB TYR A 25 -5.810 -0.365 4.729 1.00 0.00 C ATOM 393 CG TYR A 25 -6.782 -1.153 3.886 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.426 -2.270 4.395 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.062 -0.765 2.588 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.326 -2.984 3.621 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.957 -1.471 1.807 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.587 -2.580 2.329 1.00 0.00 C ATOM 399 OH TYR A 25 -9.484 -3.282 1.558 1.00 0.00 O ATOM 0 H TYR A 25 -6.759 2.062 4.413 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.171 -0.093 6.384 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.210 0.271 4.077 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.124 -1.056 5.219 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.224 -2.587 5.407 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.572 0.106 2.178 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.821 -3.853 4.028 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.161 -1.156 0.794 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.553 -2.864 0.674 1.00 0.00 H new ATOM 409 N ASN A 26 -5.285 0.459 7.887 1.00 0.00 N ATOM 410 CA ASN A 26 -4.285 0.884 8.863 1.00 0.00 C ATOM 411 C ASN A 26 -3.055 -0.010 8.783 1.00 0.00 C ATOM 412 O ASN A 26 -2.165 0.070 9.630 1.00 0.00 O ATOM 413 CB ASN A 26 -4.839 0.835 10.291 1.00 0.00 C ATOM 414 CG ASN A 26 -5.858 1.919 10.592 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.401 2.541 9.558 1.00 0.00 O flip ATOM 416 ND2 ASN A 26 -6.175 2.175 11.753 1.00 0.00 N flip ATOM 0 H ASN A 26 -5.861 -0.327 8.189 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.015 1.913 8.624 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.299 -0.139 10.459 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.011 0.922 10.995 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.734 1.674 12.524 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.879 2.888 11.944 1.00 0.00 H new ATOM 423 N SER A 27 -3.020 -0.870 7.776 1.00 0.00 N ATOM 424 CA SER A 27 -1.912 -1.796 7.588 1.00 0.00 C ATOM 425 C SER A 27 -1.874 -2.285 6.142 1.00 0.00 C ATOM 426 O SER A 27 -2.794 -2.009 5.371 1.00 0.00 O ATOM 427 CB SER A 27 -2.054 -2.982 8.550 1.00 0.00 C ATOM 428 OG SER A 27 -3.412 -3.395 8.658 1.00 0.00 O ATOM 0 H SER A 27 -3.753 -0.946 7.071 1.00 0.00 H new ATOM 0 HA SER A 27 -0.977 -1.279 7.803 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.444 -3.814 8.198 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.676 -2.703 9.534 1.00 0.00 H new ATOM 0 HG SER A 27 -3.475 -4.153 9.276 1.00 0.00 H new ATOM 434 N CYS A 28 -0.822 -3.015 5.776 1.00 0.00 N ATOM 435 CA CYS A 28 -0.704 -3.545 4.419 1.00 0.00 C ATOM 436 C CYS A 28 -1.763 -4.610 4.178 1.00 0.00 C ATOM 437 O CYS A 28 -1.942 -5.511 4.994 1.00 0.00 O ATOM 438 CB CYS A 28 0.687 -4.137 4.160 1.00 0.00 C ATOM 439 SG CYS A 28 2.030 -2.908 4.067 1.00 0.00 S ATOM 0 H CYS A 28 -0.046 -3.251 6.394 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.853 -2.715 3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.918 -4.849 4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.660 -4.698 3.226 1.00 0.00 H new ATOM 444 N THR A 29 -2.462 -4.504 3.062 1.00 0.00 N ATOM 445 CA THR A 29 -3.495 -5.460 2.730 1.00 0.00 C ATOM 446 C THR A 29 -3.124 -6.197 1.451 1.00 0.00 C ATOM 447 O THR A 29 -2.274 -5.735 0.689 1.00 0.00 O ATOM 448 CB THR A 29 -4.856 -4.749 2.586 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.897 -5.684 2.371 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.909 -3.736 1.454 1.00 0.00 C ATOM 0 H THR A 29 -2.331 -3.764 2.372 1.00 0.00 H new ATOM 0 HA THR A 29 -3.581 -6.190 3.535 1.00 0.00 H new ATOM 0 HB THR A 29 -4.988 -4.216 3.527 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.435 -5.404 1.601 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.899 -3.280 1.419 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.159 -2.963 1.622 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.707 -4.237 0.507 1.00 0.00 H new ATOM 458 N ASP A 30 -3.759 -7.338 1.218 1.00 0.00 N ATOM 459 CA ASP A 30 -3.498 -8.121 0.022 1.00 0.00 C ATOM 460 C ASP A 30 -4.671 -7.984 -0.934 1.00 0.00 C ATOM 461 O ASP A 30 -4.757 -8.679 -1.946 1.00 0.00 O ATOM 462 CB ASP A 30 -3.258 -9.592 0.348 1.00 0.00 C ATOM 463 CG ASP A 30 -3.056 -9.876 1.823 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.037 -9.765 2.589 1.00 0.00 O ATOM 465 OD2 ASP A 30 -1.926 -10.209 2.219 1.00 0.00 O ATOM 0 H ASP A 30 -4.458 -7.740 1.843 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.590 -7.738 -0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.106 -10.175 -0.010 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.381 -9.936 -0.200 1.00 0.00 H new ATOM 470 N THR A 31 -5.574 -7.073 -0.587 1.00 0.00 N ATOM 471 CA THR A 31 -6.764 -6.803 -1.383 1.00 0.00 C ATOM 472 C THR A 31 -6.365 -6.239 -2.746 1.00 0.00 C ATOM 473 O THR A 31 -5.393 -5.487 -2.854 1.00 0.00 O ATOM 474 CB THR A 31 -7.654 -5.804 -0.640 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.872 -6.218 0.700 1.00 0.00 O ATOM 476 CG2 THR A 31 -9.012 -5.604 -1.266 1.00 0.00 C ATOM 0 H THR A 31 -5.501 -6.501 0.255 1.00 0.00 H new ATOM 0 HA THR A 31 -7.315 -7.731 -1.538 1.00 0.00 H new ATOM 0 HB THR A 31 -7.107 -4.863 -0.691 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.442 -5.564 1.156 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.580 -4.882 -0.680 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.892 -5.231 -2.283 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.546 -6.554 -1.288 1.00 0.00 H new ATOM 484 N GLY A 32 -7.096 -6.619 -3.784 1.00 0.00 N ATOM 485 CA GLY A 32 -6.788 -6.161 -5.120 1.00 0.00 C ATOM 486 C GLY A 32 -5.766 -7.050 -5.789 1.00 0.00 C ATOM 487 O GLY A 32 -5.633 -7.056 -7.014 1.00 0.00 O ATOM 0 H GLY A 32 -7.902 -7.241 -3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.699 -6.139 -5.717 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.411 -5.139 -5.077 1.00 0.00 H new ATOM 491 N ARG A 33 -5.052 -7.815 -4.977 1.00 0.00 N ATOM 492 CA ARG A 33 -4.042 -8.732 -5.468 1.00 0.00 C ATOM 493 C ARG A 33 -4.629 -10.139 -5.552 1.00 0.00 C ATOM 494 O ARG A 33 -5.814 -10.340 -5.282 1.00 0.00 O ATOM 495 CB ARG A 33 -2.833 -8.737 -4.526 1.00 0.00 C ATOM 496 CG ARG A 33 -2.356 -7.353 -4.104 1.00 0.00 C ATOM 497 CD ARG A 33 -1.813 -6.550 -5.277 1.00 0.00 C ATOM 498 NE ARG A 33 -0.598 -7.141 -5.838 1.00 0.00 N ATOM 499 CZ ARG A 33 0.238 -6.484 -6.638 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.042 -5.192 -6.888 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.276 -7.113 -7.177 1.00 0.00 N ATOM 0 H ARG A 33 -5.158 -7.816 -3.963 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.720 -8.410 -6.458 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.086 -9.308 -3.633 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.010 -9.258 -5.015 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.182 -6.810 -3.646 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.580 -7.454 -3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.575 -6.485 -6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.602 -5.532 -4.951 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.380 -8.109 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.749 -4.705 -6.466 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.683 -4.688 -7.501 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.433 -8.101 -6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.916 -6.608 -7.790 1.00 0.00 H new ATOM 515 N SER A 34 -3.808 -11.115 -5.907 1.00 0.00 N ATOM 516 CA SER A 34 -4.273 -12.491 -6.005 1.00 0.00 C ATOM 517 C SER A 34 -3.280 -13.450 -5.360 1.00 0.00 C ATOM 518 O SER A 34 -3.645 -14.549 -4.941 1.00 0.00 O ATOM 519 CB SER A 34 -4.505 -12.868 -7.469 1.00 0.00 C ATOM 520 OG SER A 34 -5.385 -11.943 -8.093 1.00 0.00 O ATOM 0 H SER A 34 -2.822 -10.982 -6.131 1.00 0.00 H new ATOM 0 HA SER A 34 -5.218 -12.571 -5.467 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.553 -12.887 -8.000 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.923 -13.873 -7.529 1.00 0.00 H new ATOM 0 HG SER A 34 -5.520 -12.200 -9.029 1.00 0.00 H new ATOM 526 N ASP A 35 -2.019 -13.033 -5.281 1.00 0.00 N ATOM 527 CA ASP A 35 -0.984 -13.858 -4.691 1.00 0.00 C ATOM 528 C ASP A 35 -0.795 -13.561 -3.216 1.00 0.00 C ATOM 529 O ASP A 35 0.153 -14.035 -2.592 1.00 0.00 O ATOM 530 CB ASP A 35 0.326 -13.663 -5.425 1.00 0.00 C ATOM 531 CG ASP A 35 0.346 -14.320 -6.783 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.472 -13.936 -7.643 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.178 -15.222 -6.994 1.00 0.00 O ATOM 0 H ASP A 35 -1.695 -12.127 -5.620 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.304 -14.896 -4.785 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.515 -12.596 -5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.138 -14.067 -4.820 1.00 0.00 H new ATOM 538 N GLY A 36 -1.706 -12.782 -2.665 1.00 0.00 N ATOM 539 CA GLY A 36 -1.645 -12.429 -1.262 1.00 0.00 C ATOM 540 C GLY A 36 -0.433 -11.591 -0.921 1.00 0.00 C ATOM 541 O GLY A 36 0.192 -11.794 0.117 1.00 0.00 O ATOM 0 H GLY A 36 -2.497 -12.382 -3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.548 -11.882 -0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.632 -13.340 -0.663 1.00 0.00 H new ATOM 545 N PHE A 37 -0.099 -10.639 -1.781 1.00 0.00 N ATOM 546 CA PHE A 37 1.037 -9.773 -1.521 1.00 0.00 C ATOM 547 C PHE A 37 0.572 -8.529 -0.784 1.00 0.00 C ATOM 548 O PHE A 37 -0.355 -7.843 -1.220 1.00 0.00 O ATOM 549 CB PHE A 37 1.763 -9.398 -2.818 1.00 0.00 C ATOM 550 CG PHE A 37 2.553 -10.530 -3.429 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.626 -11.766 -2.803 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.224 -10.352 -4.628 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.348 -12.804 -3.362 1.00 0.00 C ATOM 554 CE2 PHE A 37 3.947 -11.389 -5.194 1.00 0.00 C ATOM 555 CZ PHE A 37 4.011 -12.616 -4.559 1.00 0.00 C ATOM 0 H PHE A 37 -0.593 -10.450 -2.653 1.00 0.00 H new ATOM 0 HA PHE A 37 1.748 -10.313 -0.896 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.030 -9.047 -3.544 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.437 -8.565 -2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.112 -11.919 -1.866 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.183 -9.395 -5.126 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.394 -13.761 -2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.461 -11.239 -6.132 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.577 -13.424 -4.998 1.00 0.00 H new ATOM 565 N LEU A 38 1.201 -8.264 0.349 1.00 0.00 N ATOM 566 CA LEU A 38 0.841 -7.120 1.175 1.00 0.00 C ATOM 567 C LEU A 38 1.413 -5.837 0.606 1.00 0.00 C ATOM 568 O LEU A 38 2.620 -5.726 0.380 1.00 0.00 O ATOM 569 CB LEU A 38 1.337 -7.312 2.605 1.00 0.00 C ATOM 570 CG LEU A 38 0.816 -8.555 3.333 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.603 -9.794 2.941 1.00 0.00 C ATOM 572 CD2 LEU A 38 0.891 -8.356 4.830 1.00 0.00 C ATOM 0 H LEU A 38 1.966 -8.827 0.720 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.246 -7.046 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.426 -7.354 2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.061 -6.432 3.186 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.223 -8.701 3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.209 -10.659 3.474 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.513 -9.958 1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.653 -9.655 3.200 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.518 -9.247 5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.926 -8.180 5.122 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.283 -7.497 5.114 1.00 0.00 H new ATOM 584 N TRP A 39 0.542 -4.865 0.385 1.00 0.00 N ATOM 585 CA TRP A 39 0.956 -3.584 -0.160 1.00 0.00 C ATOM 586 C TRP A 39 0.297 -2.439 0.595 1.00 0.00 C ATOM 587 O TRP A 39 -0.571 -2.655 1.445 1.00 0.00 O ATOM 588 CB TRP A 39 0.610 -3.497 -1.656 1.00 0.00 C ATOM 589 CG TRP A 39 -0.863 -3.536 -1.943 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.662 -4.640 -2.032 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.713 -2.407 -2.167 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.956 -4.260 -2.291 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.011 -2.896 -2.378 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.503 -1.028 -2.205 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.089 -2.057 -2.625 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.576 -0.198 -2.451 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.854 -0.717 -2.657 1.00 0.00 C ATOM 0 H TRP A 39 -0.457 -4.940 0.575 1.00 0.00 H new ATOM 0 HA TRP A 39 2.037 -3.500 -0.044 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.025 -2.574 -2.062 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.094 -4.321 -2.179 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.326 -5.660 -1.916 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.748 -4.893 -2.401 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.517 -0.618 -2.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.080 -2.454 -2.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.425 0.871 -2.485 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.675 -0.041 -2.846 1.00 0.00 H new ATOM 608 N CYS A 40 0.716 -1.226 0.278 1.00 0.00 N ATOM 609 CA CYS A 40 0.182 -0.031 0.902 1.00 0.00 C ATOM 610 C CYS A 40 0.311 1.145 -0.057 1.00 0.00 C ATOM 611 O CYS A 40 1.109 1.101 -0.991 1.00 0.00 O ATOM 612 CB CYS A 40 0.940 0.269 2.190 1.00 0.00 C ATOM 613 SG CYS A 40 2.725 0.527 1.942 1.00 0.00 S ATOM 0 H CYS A 40 1.437 -1.043 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.870 -0.191 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.514 1.159 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.794 -0.555 2.888 1.00 0.00 H new ATOM 618 N SER A 41 -0.462 2.194 0.172 1.00 0.00 N ATOM 619 CA SER A 41 -0.398 3.365 -0.685 1.00 0.00 C ATOM 620 C SER A 41 0.538 4.407 -0.087 1.00 0.00 C ATOM 621 O SER A 41 0.841 4.375 1.111 1.00 0.00 O ATOM 622 CB SER A 41 -1.791 3.956 -0.886 1.00 0.00 C ATOM 623 OG SER A 41 -1.775 5.040 -1.799 1.00 0.00 O ATOM 0 H SER A 41 -1.134 2.259 0.936 1.00 0.00 H new ATOM 0 HA SER A 41 -0.007 3.062 -1.657 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.465 3.182 -1.252 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.185 4.294 0.073 1.00 0.00 H new ATOM 0 HG SER A 41 -1.923 5.879 -1.314 1.00 0.00 H new ATOM 629 N THR A 42 0.975 5.331 -0.924 1.00 0.00 N ATOM 630 CA THR A 42 1.859 6.405 -0.501 1.00 0.00 C ATOM 631 C THR A 42 1.037 7.668 -0.294 1.00 0.00 C ATOM 632 O THR A 42 1.333 8.486 0.581 1.00 0.00 O ATOM 633 CB THR A 42 2.952 6.641 -1.550 1.00 0.00 C ATOM 634 OG1 THR A 42 3.514 5.409 -1.968 1.00 0.00 O ATOM 635 CG2 THR A 42 4.090 7.512 -1.056 1.00 0.00 C ATOM 0 H THR A 42 0.729 5.359 -1.913 1.00 0.00 H new ATOM 0 HA THR A 42 2.345 6.131 0.435 1.00 0.00 H new ATOM 0 HB THR A 42 2.453 7.156 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.209 5.577 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.825 7.635 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.702 8.488 -0.766 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.563 7.039 -0.195 1.00 0.00 H new ATOM 643 N THR A 43 -0.011 7.797 -1.095 1.00 0.00 N ATOM 644 CA THR A 43 -0.915 8.927 -1.015 1.00 0.00 C ATOM 645 C THR A 43 -2.185 8.495 -0.281 1.00 0.00 C ATOM 646 O THR A 43 -2.267 7.359 0.195 1.00 0.00 O ATOM 647 CB THR A 43 -1.242 9.427 -2.423 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.902 8.421 -3.174 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.018 9.849 -3.210 1.00 0.00 C ATOM 0 H THR A 43 -0.255 7.119 -1.817 1.00 0.00 H new ATOM 0 HA THR A 43 -0.448 9.744 -0.464 1.00 0.00 H new ATOM 0 HB THR A 43 -1.881 10.298 -2.276 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.786 8.744 -3.448 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.322 10.193 -4.199 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.491 10.658 -2.685 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.659 9.001 -3.313 1.00 0.00 H new ATOM 657 N TYR A 44 -3.173 9.378 -0.186 1.00 0.00 N ATOM 658 CA TYR A 44 -4.412 9.028 0.496 1.00 0.00 C ATOM 659 C TYR A 44 -5.278 8.162 -0.414 1.00 0.00 C ATOM 660 O TYR A 44 -5.579 7.019 -0.083 1.00 0.00 O ATOM 661 CB TYR A 44 -5.175 10.282 0.935 1.00 0.00 C ATOM 662 CG TYR A 44 -6.125 10.047 2.103 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.302 8.776 2.650 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.838 11.100 2.663 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.156 8.568 3.715 1.00 0.00 C ATOM 666 CE2 TYR A 44 -7.694 10.896 3.731 1.00 0.00 C ATOM 667 CZ TYR A 44 -7.850 9.629 4.250 1.00 0.00 C ATOM 668 OH TYR A 44 -8.700 9.424 5.312 1.00 0.00 O ATOM 0 H TYR A 44 -3.142 10.324 -0.565 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.164 8.461 1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.457 11.054 1.212 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.744 10.665 0.088 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.761 7.939 2.233 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.722 12.094 2.258 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.279 7.577 4.126 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.238 11.727 4.156 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.432 8.834 5.036 1.00 0.00 H new ATOM 678 N ASN A 45 -5.667 8.696 -1.564 1.00 0.00 N ATOM 679 CA ASN A 45 -6.487 7.940 -2.499 1.00 0.00 C ATOM 680 C ASN A 45 -5.586 7.218 -3.499 1.00 0.00 C ATOM 681 O ASN A 45 -5.014 7.841 -4.394 1.00 0.00 O ATOM 682 CB ASN A 45 -7.466 8.877 -3.221 1.00 0.00 C ATOM 683 CG ASN A 45 -8.573 8.182 -3.958 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.404 6.926 -4.290 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -9.587 8.802 -4.272 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.431 9.640 -1.869 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.070 7.198 -1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.905 9.555 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.906 9.490 -3.928 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.692 9.779 -4.000 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.323 8.339 -4.805 1.00 0.00 H new ATOM 692 N PHE A 46 -5.454 5.904 -3.326 1.00 0.00 N ATOM 693 CA PHE A 46 -4.606 5.089 -4.197 1.00 0.00 C ATOM 694 C PHE A 46 -5.062 5.137 -5.653 1.00 0.00 C ATOM 695 O PHE A 46 -4.244 5.284 -6.560 1.00 0.00 O ATOM 696 CB PHE A 46 -4.588 3.637 -3.716 1.00 0.00 C ATOM 697 CG PHE A 46 -3.827 2.718 -4.642 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.488 2.954 -4.935 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.449 1.626 -5.227 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.797 2.117 -5.786 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.757 0.788 -6.077 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.430 1.034 -6.358 1.00 0.00 C ATOM 0 H PHE A 46 -5.924 5.379 -2.589 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.601 5.508 -4.146 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.141 3.595 -2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.613 3.279 -3.620 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.985 3.801 -4.492 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.489 1.429 -5.015 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.757 2.310 -6.005 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.255 -0.061 -6.522 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.888 0.380 -7.025 1.00 0.00 H new ATOM 712 N GLU A 47 -6.360 4.993 -5.870 1.00 0.00 N ATOM 713 CA GLU A 47 -6.927 5.002 -7.218 1.00 0.00 C ATOM 714 C GLU A 47 -6.619 6.312 -7.942 1.00 0.00 C ATOM 715 O GLU A 47 -6.378 6.326 -9.149 1.00 0.00 O ATOM 716 CB GLU A 47 -8.438 4.814 -7.133 1.00 0.00 C ATOM 717 CG GLU A 47 -9.073 4.337 -8.425 1.00 0.00 C ATOM 718 CD GLU A 47 -10.567 4.194 -8.307 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.025 3.301 -7.571 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.287 4.990 -8.939 1.00 0.00 O ATOM 0 H GLU A 47 -7.048 4.867 -5.128 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.477 4.186 -7.783 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.661 4.096 -6.344 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.896 5.760 -6.842 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.839 5.041 -9.224 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.639 3.378 -8.708 1.00 0.00 H new ATOM 727 N LYS A 48 -6.651 7.406 -7.196 1.00 0.00 N ATOM 728 CA LYS A 48 -6.399 8.732 -7.751 1.00 0.00 C ATOM 729 C LYS A 48 -4.942 8.916 -8.196 1.00 0.00 C ATOM 730 O LYS A 48 -4.683 9.271 -9.345 1.00 0.00 O ATOM 731 CB LYS A 48 -6.758 9.805 -6.703 1.00 0.00 C ATOM 732 CG LYS A 48 -6.134 11.187 -6.933 1.00 0.00 C ATOM 733 CD LYS A 48 -6.359 12.099 -5.738 1.00 0.00 C ATOM 734 CE LYS A 48 -5.780 13.488 -5.981 1.00 0.00 C ATOM 735 NZ LYS A 48 -4.357 13.450 -6.421 1.00 0.00 N ATOM 0 H LYS A 48 -6.851 7.403 -6.196 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.025 8.839 -8.637 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.842 9.915 -6.678 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.451 9.446 -5.721 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.065 11.080 -7.116 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.566 11.640 -7.825 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.427 12.179 -5.535 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.898 11.661 -4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.376 13.998 -6.738 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.857 14.074 -5.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.969 14.415 -6.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.807 12.858 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.301 13.051 -7.380 1.00 0.00 H new ATOM 749 N ASP A 49 -4.003 8.717 -7.274 1.00 0.00 N ATOM 750 CA ASP A 49 -2.584 8.914 -7.576 1.00 0.00 C ATOM 751 C ASP A 49 -1.934 7.662 -8.151 1.00 0.00 C ATOM 752 O ASP A 49 -1.466 7.667 -9.288 1.00 0.00 O ATOM 753 CB ASP A 49 -1.855 9.393 -6.320 1.00 0.00 C ATOM 754 CG ASP A 49 -2.348 10.752 -5.882 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.162 11.720 -6.642 1.00 0.00 O ATOM 756 OD2 ASP A 49 -2.935 10.853 -4.787 1.00 0.00 O ATOM 0 H ASP A 49 -4.195 8.421 -6.317 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.506 9.679 -8.349 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.003 8.674 -5.515 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.783 9.438 -6.514 1.00 0.00 H new ATOM 761 N GLY A 50 -1.931 6.581 -7.389 1.00 0.00 N ATOM 762 CA GLY A 50 -1.365 5.345 -7.887 1.00 0.00 C ATOM 763 C GLY A 50 0.001 4.993 -7.327 1.00 0.00 C ATOM 764 O GLY A 50 0.614 4.025 -7.772 1.00 0.00 O ATOM 0 H GLY A 50 -2.307 6.536 -6.442 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.054 4.531 -7.662 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.291 5.409 -8.973 1.00 0.00 H new ATOM 768 N LYS A 51 0.483 5.752 -6.351 1.00 0.00 N ATOM 769 CA LYS A 51 1.778 5.468 -5.746 1.00 0.00 C ATOM 770 C LYS A 51 1.616 4.428 -4.645 1.00 0.00 C ATOM 771 O LYS A 51 0.918 4.665 -3.659 1.00 0.00 O ATOM 772 CB LYS A 51 2.425 6.746 -5.187 1.00 0.00 C ATOM 773 CG LYS A 51 3.058 7.644 -6.239 1.00 0.00 C ATOM 774 CD LYS A 51 2.028 8.379 -7.081 1.00 0.00 C ATOM 775 CE LYS A 51 2.691 9.152 -8.211 1.00 0.00 C ATOM 776 NZ LYS A 51 1.702 9.904 -9.021 1.00 0.00 N ATOM 0 H LYS A 51 0.001 6.563 -5.964 1.00 0.00 H new ATOM 0 HA LYS A 51 2.438 5.073 -6.518 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.668 7.316 -4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.188 6.464 -4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.705 8.371 -5.748 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.691 7.042 -6.891 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.316 7.665 -7.494 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.462 9.065 -6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.423 9.845 -7.796 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.236 8.460 -8.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.194 10.417 -9.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.018 9.240 -9.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.200 10.582 -8.414 1.00 0.00 H new ATOM 790 N TYR A 52 2.241 3.271 -4.826 1.00 0.00 N ATOM 791 CA TYR A 52 2.134 2.196 -3.857 1.00 0.00 C ATOM 792 C TYR A 52 3.452 1.451 -3.711 1.00 0.00 C ATOM 793 O TYR A 52 4.399 1.665 -4.469 1.00 0.00 O ATOM 794 CB TYR A 52 1.053 1.205 -4.306 1.00 0.00 C ATOM 795 CG TYR A 52 1.496 0.308 -5.447 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.141 -0.900 -5.194 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.305 0.681 -6.768 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.577 -1.707 -6.220 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.736 -0.124 -7.804 1.00 0.00 C ATOM 800 CZ TYR A 52 2.371 -1.316 -7.525 1.00 0.00 C ATOM 801 OH TYR A 52 2.806 -2.115 -8.554 1.00 0.00 O ATOM 0 H TYR A 52 2.825 3.057 -5.634 1.00 0.00 H new ATOM 0 HA TYR A 52 1.872 2.636 -2.895 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.763 0.585 -3.457 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.166 1.760 -4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.302 -1.210 -4.172 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.812 1.616 -6.991 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.077 -2.640 -6.004 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.576 0.179 -8.828 1.00 0.00 H new ATOM 0 HH TYR A 52 2.582 -1.696 -9.411 1.00 0.00 H new ATOM 811 N GLY A 53 3.472 0.540 -2.762 1.00 0.00 N ATOM 812 CA GLY A 53 4.630 -0.282 -2.535 1.00 0.00 C ATOM 813 C GLY A 53 4.290 -1.450 -1.641 1.00 0.00 C ATOM 814 O GLY A 53 3.220 -1.470 -1.030 1.00 0.00 O ATOM 0 H GLY A 53 2.691 0.353 -2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.015 -0.647 -3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.421 0.313 -2.078 1.00 0.00 H new ATOM 818 N PHE A 54 5.168 -2.434 -1.576 1.00 0.00 N ATOM 819 CA PHE A 54 4.921 -3.614 -0.763 1.00 0.00 C ATOM 820 C PHE A 54 5.512 -3.463 0.624 1.00 0.00 C ATOM 821 O PHE A 54 6.474 -2.716 0.825 1.00 0.00 O ATOM 822 CB PHE A 54 5.504 -4.848 -1.441 1.00 0.00 C ATOM 823 CG PHE A 54 4.872 -5.162 -2.768 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.683 -4.560 -3.152 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.468 -6.062 -3.632 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.107 -4.846 -4.370 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.896 -6.354 -4.853 1.00 0.00 C ATOM 828 CZ PHE A 54 3.714 -5.745 -5.224 1.00 0.00 C ATOM 0 H PHE A 54 6.058 -2.441 -2.075 1.00 0.00 H new ATOM 0 HA PHE A 54 3.842 -3.730 -0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.575 -4.702 -1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.385 -5.706 -0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.202 -3.858 -2.487 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.393 -6.542 -3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.182 -4.368 -4.657 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.373 -7.059 -5.518 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.265 -5.971 -6.180 1.00 0.00 H new ATOM 838 N CYS A 55 4.940 -4.198 1.570 1.00 0.00 N ATOM 839 CA CYS A 55 5.408 -4.184 2.951 1.00 0.00 C ATOM 840 C CYS A 55 6.764 -4.884 3.036 1.00 0.00 C ATOM 841 O CYS A 55 7.117 -5.656 2.141 1.00 0.00 O ATOM 842 CB CYS A 55 4.384 -4.874 3.867 1.00 0.00 C ATOM 843 SG CYS A 55 3.572 -3.765 5.077 1.00 0.00 S ATOM 0 H CYS A 55 4.145 -4.816 1.404 1.00 0.00 H new ATOM 0 HA CYS A 55 5.520 -3.152 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.617 -5.338 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.884 -5.677 4.409 1.00 0.00 H new