USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 374 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 15 SER OG : rot -150:sc= 0.147 USER MOD Set 1.2: A 58 ASN : amide:sc= -3.51! C(o=-3.4!,f=-4.6!) USER MOD Single : A 6 SER OG : rot 170:sc= -0.128 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc=-0.00287 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.431 X(o=-0.43,f=-0.54) USER MOD Single : A 57 THR OG1 : rot 27:sc= 0.29 USER MOD Single : A 59 ASN : amide:sc= -5.31! C(o=-5.3!,f=-7.7!) USER MOD Single : A 63 HIS : no HD1:sc= -3.7 X(o=-3.7,f=-3.4) USER MOD ----------------------------------------------------------------- ATOM 71 N GLY A 5 6.721 -0.255 9.261 1.00 0.00 N ATOM 72 CA GLY A 5 5.802 0.698 9.953 1.00 0.00 C ATOM 73 C GLY A 5 6.235 2.147 9.689 1.00 0.00 C ATOM 74 O GLY A 5 5.866 3.049 10.418 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.781 0.547 9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.804 0.501 11.025 1.00 0.00 H new ATOM 78 N SER A 6 7.011 2.378 8.657 1.00 0.00 N ATOM 79 CA SER A 6 7.461 3.768 8.351 1.00 0.00 C ATOM 80 C SER A 6 6.462 4.431 7.401 1.00 0.00 C ATOM 81 O SER A 6 5.674 3.766 6.754 1.00 0.00 O ATOM 82 CB SER A 6 8.838 3.724 7.690 1.00 0.00 C ATOM 83 OG SER A 6 9.195 5.032 7.260 1.00 0.00 O ATOM 0 H SER A 6 7.351 1.662 8.015 1.00 0.00 H new ATOM 0 HA SER A 6 7.519 4.342 9.276 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.580 3.345 8.393 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.825 3.041 6.841 1.00 0.00 H new ATOM 0 HG SER A 6 10.135 5.040 6.984 1.00 0.00 H new ATOM 89 N LYS A 7 6.491 5.736 7.311 1.00 0.00 N ATOM 90 CA LYS A 7 5.548 6.450 6.401 1.00 0.00 C ATOM 91 C LYS A 7 6.087 6.389 4.971 1.00 0.00 C ATOM 92 O LYS A 7 7.095 6.993 4.654 1.00 0.00 O ATOM 93 CB LYS A 7 5.424 7.912 6.838 1.00 0.00 C ATOM 94 CG LYS A 7 4.288 8.046 7.854 1.00 0.00 C ATOM 95 CD LYS A 7 4.066 9.525 8.178 1.00 0.00 C ATOM 96 CE LYS A 7 2.684 9.707 8.811 1.00 0.00 C ATOM 97 NZ LYS A 7 2.591 11.064 9.419 1.00 0.00 N ATOM 0 H LYS A 7 7.129 6.339 7.830 1.00 0.00 H new ATOM 0 HA LYS A 7 4.567 5.976 6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.362 8.252 7.278 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.229 8.546 5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.373 7.609 7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.532 7.496 8.763 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.839 9.879 8.860 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.143 10.123 7.270 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.907 9.581 8.057 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.517 8.944 9.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.652 11.188 9.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.323 11.168 10.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.732 11.785 8.683 1.00 0.00 H new ATOM 111 N VAL A 8 5.425 5.661 4.106 1.00 0.00 N ATOM 112 CA VAL A 8 5.901 5.556 2.695 1.00 0.00 C ATOM 113 C VAL A 8 4.905 6.240 1.758 1.00 0.00 C ATOM 114 O VAL A 8 3.724 5.956 1.778 1.00 0.00 O ATOM 115 CB VAL A 8 6.054 4.077 2.306 1.00 0.00 C ATOM 116 CG1 VAL A 8 7.032 3.399 3.266 1.00 0.00 C ATOM 117 CG2 VAL A 8 4.695 3.362 2.380 1.00 0.00 C ATOM 0 H VAL A 8 4.576 5.136 4.317 1.00 0.00 H new ATOM 0 HA VAL A 8 6.869 6.050 2.607 1.00 0.00 H new ATOM 0 HB VAL A 8 6.432 4.018 1.285 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.142 2.350 2.992 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.002 3.893 3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.650 3.470 4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.819 2.315 2.102 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.306 3.424 3.396 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.995 3.839 1.694 1.00 0.00 H new ATOM 127 N LYS A 9 5.380 7.132 0.928 1.00 0.00 N ATOM 128 CA LYS A 9 4.473 7.830 -0.021 1.00 0.00 C ATOM 129 C LYS A 9 4.191 6.899 -1.198 1.00 0.00 C ATOM 130 O LYS A 9 5.098 6.369 -1.810 1.00 0.00 O ATOM 131 CB LYS A 9 5.144 9.110 -0.527 1.00 0.00 C ATOM 132 CG LYS A 9 4.164 9.890 -1.405 1.00 0.00 C ATOM 133 CD LYS A 9 4.810 11.205 -1.848 1.00 0.00 C ATOM 134 CE LYS A 9 5.461 11.019 -3.220 1.00 0.00 C ATOM 135 NZ LYS A 9 5.785 12.353 -3.801 1.00 0.00 N ATOM 0 H LYS A 9 6.361 7.406 0.869 1.00 0.00 H new ATOM 0 HA LYS A 9 3.541 8.093 0.479 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.461 9.724 0.316 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.040 8.862 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.888 9.296 -2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.246 10.091 -0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.059 11.994 -1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.557 11.519 -1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.368 10.421 -3.126 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.788 10.475 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.228 12.227 -4.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.912 12.908 -3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.442 12.856 -3.171 1.00 0.00 H new ATOM 149 N ILE A 10 2.940 6.689 -1.509 1.00 0.00 N ATOM 150 CA ILE A 10 2.587 5.785 -2.641 1.00 0.00 C ATOM 151 C ILE A 10 2.832 6.512 -3.965 1.00 0.00 C ATOM 152 O ILE A 10 2.425 7.646 -4.140 1.00 0.00 O ATOM 153 CB ILE A 10 1.109 5.387 -2.538 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.783 4.825 -1.136 1.00 0.00 C ATOM 155 CG2 ILE A 10 0.797 4.328 -3.594 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.779 3.726 -0.732 1.00 0.00 C ATOM 0 H ILE A 10 2.145 7.106 -1.026 1.00 0.00 H new ATOM 0 HA ILE A 10 3.205 4.888 -2.599 1.00 0.00 H new ATOM 0 HB ILE A 10 0.499 6.275 -2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.810 5.631 -0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.230 4.422 -1.129 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.253 4.043 -3.524 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.997 4.733 -4.586 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.423 3.452 -3.427 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.524 3.350 0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.732 2.910 -1.453 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.788 4.138 -0.715 1.00 0.00 H new ATOM 168 N LEU A 11 3.495 5.871 -4.896 1.00 0.00 N ATOM 169 CA LEU A 11 3.768 6.529 -6.209 1.00 0.00 C ATOM 170 C LEU A 11 3.235 5.657 -7.349 1.00 0.00 C ATOM 171 O LEU A 11 3.753 5.683 -8.450 1.00 0.00 O ATOM 172 CB LEU A 11 5.282 6.721 -6.388 1.00 0.00 C ATOM 173 CG LEU A 11 5.739 8.046 -5.755 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.018 9.224 -6.418 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.429 8.034 -4.255 1.00 0.00 C ATOM 0 H LEU A 11 3.858 4.922 -4.803 1.00 0.00 H new ATOM 0 HA LEU A 11 3.270 7.499 -6.229 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.816 5.889 -5.929 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.532 6.713 -7.449 1.00 0.00 H new ATOM 0 HG LEU A 11 6.813 8.157 -5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.349 10.157 -5.962 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.249 9.239 -7.483 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.942 9.116 -6.281 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.754 8.974 -3.809 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.356 7.913 -4.106 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.956 7.206 -3.781 1.00 0.00 H new ATOM 187 N ARG A 12 2.205 4.891 -7.096 1.00 0.00 N ATOM 188 CA ARG A 12 1.635 4.020 -8.166 1.00 0.00 C ATOM 189 C ARG A 12 0.559 4.791 -8.933 1.00 0.00 C ATOM 190 O ARG A 12 -0.462 5.158 -8.385 1.00 0.00 O ATOM 191 CB ARG A 12 1.016 2.773 -7.535 1.00 0.00 C ATOM 192 CG ARG A 12 1.199 1.578 -8.474 1.00 0.00 C ATOM 193 CD ARG A 12 0.284 1.738 -9.690 1.00 0.00 C ATOM 194 NE ARG A 12 0.471 0.577 -10.606 1.00 0.00 N ATOM 195 CZ ARG A 12 -0.569 -0.043 -11.095 1.00 0.00 C ATOM 196 NH1 ARG A 12 -1.510 -0.468 -10.298 1.00 0.00 N ATOM 197 NH2 ARG A 12 -0.665 -0.238 -12.382 1.00 0.00 N ATOM 0 H ARG A 12 1.734 4.831 -6.193 1.00 0.00 H new ATOM 0 HA ARG A 12 2.428 3.723 -8.852 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.486 2.568 -6.573 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.044 2.938 -7.343 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.239 1.510 -8.795 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.966 0.651 -7.950 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.756 1.800 -9.371 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.513 2.667 -10.211 1.00 0.00 H new ATOM 0 HE ARG A 12 1.411 0.267 -10.851 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.434 -0.316 -9.292 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.322 -0.952 -10.680 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.072 0.094 -13.004 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.477 -0.722 -12.765 1.00 0.00 H new ATOM 211 N LYS A 13 0.783 5.040 -10.200 1.00 0.00 N ATOM 212 CA LYS A 13 -0.217 5.794 -11.023 1.00 0.00 C ATOM 213 C LYS A 13 -1.601 5.140 -10.909 1.00 0.00 C ATOM 214 O LYS A 13 -2.543 5.747 -10.438 1.00 0.00 O ATOM 215 CB LYS A 13 0.220 5.792 -12.495 1.00 0.00 C ATOM 216 CG LYS A 13 1.640 6.364 -12.638 1.00 0.00 C ATOM 217 CD LYS A 13 1.708 7.775 -12.036 1.00 0.00 C ATOM 218 CE LYS A 13 2.556 8.681 -12.932 1.00 0.00 C ATOM 219 NZ LYS A 13 3.999 8.492 -12.606 1.00 0.00 N ATOM 0 H LYS A 13 1.622 4.752 -10.704 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.272 6.818 -10.654 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.190 4.776 -12.888 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.478 6.383 -13.088 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.355 5.712 -12.136 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.923 6.396 -13.690 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.703 8.186 -11.935 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.138 7.733 -11.035 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.375 8.446 -13.981 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.273 9.723 -12.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.576 9.107 -13.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.165 8.737 -11.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.264 7.499 -12.767 1.00 0.00 H new ATOM 233 N GLU A 14 -1.723 3.910 -11.337 1.00 0.00 N ATOM 234 CA GLU A 14 -3.038 3.212 -11.255 1.00 0.00 C ATOM 235 C GLU A 14 -3.242 2.683 -9.833 1.00 0.00 C ATOM 236 O GLU A 14 -2.995 1.526 -9.551 1.00 0.00 O ATOM 237 CB GLU A 14 -3.060 2.043 -12.243 1.00 0.00 C ATOM 238 CG GLU A 14 -3.581 2.529 -13.597 1.00 0.00 C ATOM 239 CD GLU A 14 -3.657 1.350 -14.568 1.00 0.00 C ATOM 240 OE1 GLU A 14 -4.631 0.618 -14.504 1.00 0.00 O ATOM 241 OE2 GLU A 14 -2.741 1.198 -15.359 1.00 0.00 O ATOM 0 H GLU A 14 -0.966 3.359 -11.741 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.837 3.910 -11.504 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.058 1.628 -12.354 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.696 1.243 -11.863 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.566 2.980 -13.479 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.923 3.301 -13.996 1.00 0.00 H new ATOM 248 N SER A 15 -3.690 3.527 -8.936 1.00 0.00 N ATOM 249 CA SER A 15 -3.909 3.082 -7.530 1.00 0.00 C ATOM 250 C SER A 15 -4.973 3.965 -6.871 1.00 0.00 C ATOM 251 O SER A 15 -4.975 5.172 -7.026 1.00 0.00 O ATOM 252 CB SER A 15 -2.599 3.193 -6.750 1.00 0.00 C ATOM 253 OG SER A 15 -2.866 3.064 -5.360 1.00 0.00 O ATOM 0 H SER A 15 -3.913 4.505 -9.120 1.00 0.00 H new ATOM 0 HA SER A 15 -4.247 2.046 -7.527 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.904 2.417 -7.072 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.122 4.152 -6.953 1.00 0.00 H new ATOM 0 HG SER A 15 -2.204 3.577 -4.851 1.00 0.00 H new ATOM 259 N TYR A 16 -5.873 3.366 -6.136 1.00 0.00 N ATOM 260 CA TYR A 16 -6.946 4.150 -5.457 1.00 0.00 C ATOM 261 C TYR A 16 -6.329 5.117 -4.432 1.00 0.00 C ATOM 262 O TYR A 16 -6.981 6.042 -3.984 1.00 0.00 O ATOM 263 CB TYR A 16 -7.904 3.175 -4.750 1.00 0.00 C ATOM 264 CG TYR A 16 -9.017 3.922 -4.038 1.00 0.00 C ATOM 265 CD1 TYR A 16 -9.668 4.999 -4.660 1.00 0.00 C ATOM 266 CD2 TYR A 16 -9.399 3.529 -2.750 1.00 0.00 C ATOM 267 CE1 TYR A 16 -10.695 5.677 -3.991 1.00 0.00 C ATOM 268 CE2 TYR A 16 -10.425 4.208 -2.082 1.00 0.00 C ATOM 269 CZ TYR A 16 -11.073 5.282 -2.701 1.00 0.00 C ATOM 270 OH TYR A 16 -12.084 5.951 -2.044 1.00 0.00 O ATOM 0 H TYR A 16 -5.911 2.359 -5.976 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.494 4.734 -6.196 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.332 2.488 -5.480 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.349 2.572 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.377 5.305 -5.654 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.901 2.700 -2.270 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.196 6.505 -4.470 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.716 3.902 -1.088 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.222 5.550 -1.161 1.00 0.00 H new ATOM 280 N TRP A 17 -5.087 4.914 -4.054 1.00 0.00 N ATOM 281 CA TRP A 17 -4.451 5.825 -3.054 1.00 0.00 C ATOM 282 C TRP A 17 -3.164 6.422 -3.633 1.00 0.00 C ATOM 283 O TRP A 17 -2.197 6.637 -2.929 1.00 0.00 O ATOM 284 CB TRP A 17 -4.139 5.037 -1.778 1.00 0.00 C ATOM 285 CG TRP A 17 -5.391 4.380 -1.279 1.00 0.00 C ATOM 286 CD1 TRP A 17 -6.600 4.983 -1.187 1.00 0.00 C ATOM 287 CD2 TRP A 17 -5.580 3.014 -0.805 1.00 0.00 C ATOM 288 NE1 TRP A 17 -7.518 4.073 -0.696 1.00 0.00 N ATOM 289 CE2 TRP A 17 -6.938 2.847 -0.442 1.00 0.00 C ATOM 290 CE3 TRP A 17 -4.717 1.914 -0.658 1.00 0.00 C ATOM 291 CZ2 TRP A 17 -7.422 1.633 0.049 1.00 0.00 C ATOM 292 CZ3 TRP A 17 -5.201 0.691 -0.163 1.00 0.00 C ATOM 293 CH2 TRP A 17 -6.551 0.552 0.189 1.00 0.00 C ATOM 0 H TRP A 17 -4.491 4.160 -4.395 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.136 6.639 -2.817 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.376 4.285 -1.979 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.736 5.703 -1.015 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.813 6.008 -1.454 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.504 4.283 -0.540 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.675 2.009 -0.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.463 1.531 0.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.529 -0.147 -0.053 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.916 -0.391 0.568 1.00 0.00 H new ATOM 304 N TYR A 18 -3.156 6.699 -4.913 1.00 0.00 N ATOM 305 CA TYR A 18 -1.945 7.294 -5.555 1.00 0.00 C ATOM 306 C TYR A 18 -1.779 8.740 -5.069 1.00 0.00 C ATOM 307 O TYR A 18 -2.632 9.579 -5.294 1.00 0.00 O ATOM 308 CB TYR A 18 -2.129 7.266 -7.083 1.00 0.00 C ATOM 309 CG TYR A 18 -0.980 7.965 -7.782 1.00 0.00 C ATOM 310 CD1 TYR A 18 0.346 7.611 -7.496 1.00 0.00 C ATOM 311 CD2 TYR A 18 -1.246 8.969 -8.721 1.00 0.00 C ATOM 312 CE1 TYR A 18 1.400 8.260 -8.151 1.00 0.00 C ATOM 313 CE2 TYR A 18 -0.192 9.618 -9.374 1.00 0.00 C ATOM 314 CZ TYR A 18 1.131 9.264 -9.090 1.00 0.00 C ATOM 315 OH TYR A 18 2.170 9.902 -9.734 1.00 0.00 O ATOM 0 H TYR A 18 -3.941 6.537 -5.544 1.00 0.00 H new ATOM 0 HA TYR A 18 -1.055 6.724 -5.288 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.194 6.233 -7.426 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.069 7.750 -7.348 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.555 6.838 -6.771 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.267 9.243 -8.942 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.421 7.986 -7.932 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.400 10.392 -10.097 1.00 0.00 H new ATOM 0 HH TYR A 18 1.810 10.570 -10.354 1.00 0.00 H new ATOM 325 N GLY A 19 -0.683 9.035 -4.414 1.00 0.00 N ATOM 326 CA GLY A 19 -0.452 10.426 -3.922 1.00 0.00 C ATOM 327 C GLY A 19 -0.583 10.483 -2.396 1.00 0.00 C ATOM 328 O GLY A 19 -0.091 11.399 -1.765 1.00 0.00 O ATOM 0 H GLY A 19 0.061 8.371 -4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.540 10.764 -4.221 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.171 11.105 -4.380 1.00 0.00 H new ATOM 332 N ASP A 20 -1.245 9.521 -1.797 1.00 0.00 N ATOM 333 CA ASP A 20 -1.406 9.533 -0.315 1.00 0.00 C ATOM 334 C ASP A 20 -0.328 8.658 0.324 1.00 0.00 C ATOM 335 O ASP A 20 0.225 7.781 -0.307 1.00 0.00 O ATOM 336 CB ASP A 20 -2.787 8.986 0.044 1.00 0.00 C ATOM 337 CG ASP A 20 -3.765 10.147 0.236 1.00 0.00 C ATOM 338 OD1 ASP A 20 -3.679 10.807 1.258 1.00 0.00 O ATOM 339 OD2 ASP A 20 -4.585 10.355 -0.644 1.00 0.00 O ATOM 0 H ASP A 20 -1.679 8.730 -2.273 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.308 10.553 0.056 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.143 8.324 -0.745 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.728 8.392 0.956 1.00 0.00 H new ATOM 344 N VAL A 21 -0.037 8.889 1.578 1.00 0.00 N ATOM 345 CA VAL A 21 1.000 8.074 2.276 1.00 0.00 C ATOM 346 C VAL A 21 0.314 6.937 3.040 1.00 0.00 C ATOM 347 O VAL A 21 -0.878 6.973 3.283 1.00 0.00 O ATOM 348 CB VAL A 21 1.783 8.968 3.250 1.00 0.00 C ATOM 349 CG1 VAL A 21 2.848 8.146 3.984 1.00 0.00 C ATOM 350 CG2 VAL A 21 2.471 10.087 2.464 1.00 0.00 C ATOM 0 H VAL A 21 -0.475 9.610 2.151 1.00 0.00 H new ATOM 0 HA VAL A 21 1.693 7.652 1.548 1.00 0.00 H new ATOM 0 HB VAL A 21 1.091 9.390 3.979 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.396 8.791 4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.367 7.344 4.544 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.540 7.717 3.259 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.028 10.724 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.156 9.652 1.736 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.720 10.682 1.945 1.00 0.00 H new ATOM 360 N GLY A 22 1.061 5.932 3.415 1.00 0.00 N ATOM 361 CA GLY A 22 0.467 4.785 4.158 1.00 0.00 C ATOM 362 C GLY A 22 1.465 4.281 5.202 1.00 0.00 C ATOM 363 O GLY A 22 2.600 4.721 5.250 1.00 0.00 O ATOM 0 H GLY A 22 2.063 5.857 3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.459 5.093 4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.212 3.982 3.466 1.00 0.00 H new ATOM 367 N THR A 23 1.053 3.361 6.040 1.00 0.00 N ATOM 368 CA THR A 23 1.975 2.825 7.086 1.00 0.00 C ATOM 369 C THR A 23 2.430 1.419 6.693 1.00 0.00 C ATOM 370 O THR A 23 1.646 0.492 6.656 1.00 0.00 O ATOM 371 CB THR A 23 1.247 2.764 8.429 1.00 0.00 C ATOM 372 OG1 THR A 23 0.684 4.035 8.721 1.00 0.00 O ATOM 373 CG2 THR A 23 2.239 2.377 9.528 1.00 0.00 C ATOM 0 H THR A 23 0.116 2.958 6.044 1.00 0.00 H new ATOM 0 HA THR A 23 2.842 3.480 7.172 1.00 0.00 H new ATOM 0 HB THR A 23 0.452 2.020 8.380 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.216 3.996 9.581 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.721 2.333 10.486 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.669 1.401 9.303 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.034 3.121 9.579 1.00 0.00 H new ATOM 381 N VAL A 24 3.698 1.251 6.401 1.00 0.00 N ATOM 382 CA VAL A 24 4.222 -0.095 6.003 1.00 0.00 C ATOM 383 C VAL A 24 3.801 -1.158 7.028 1.00 0.00 C ATOM 384 O VAL A 24 4.166 -1.095 8.188 1.00 0.00 O ATOM 385 CB VAL A 24 5.750 -0.040 5.921 1.00 0.00 C ATOM 386 CG1 VAL A 24 6.285 -1.370 5.382 1.00 0.00 C ATOM 387 CG2 VAL A 24 6.168 1.093 4.981 1.00 0.00 C ATOM 0 H VAL A 24 4.397 1.993 6.421 1.00 0.00 H new ATOM 0 HA VAL A 24 3.809 -0.363 5.031 1.00 0.00 H new ATOM 0 HB VAL A 24 6.159 0.139 6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.373 -1.328 5.325 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.988 -2.179 6.049 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.876 -1.551 4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.256 1.134 4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.757 0.912 3.988 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.790 2.041 5.363 1.00 0.00 H new ATOM 397 N ALA A 25 3.029 -2.125 6.602 1.00 0.00 N ATOM 398 CA ALA A 25 2.568 -3.194 7.534 1.00 0.00 C ATOM 399 C ALA A 25 3.572 -4.348 7.537 1.00 0.00 C ATOM 400 O ALA A 25 3.940 -4.855 8.581 1.00 0.00 O ATOM 401 CB ALA A 25 1.204 -3.713 7.076 1.00 0.00 C ATOM 0 H ALA A 25 2.697 -2.219 5.642 1.00 0.00 H new ATOM 0 HA ALA A 25 2.488 -2.783 8.540 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.865 -4.495 7.756 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.484 -2.894 7.077 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.289 -4.120 6.069 1.00 0.00 H new ATOM 407 N SER A 26 4.015 -4.768 6.379 1.00 0.00 N ATOM 408 CA SER A 26 4.991 -5.894 6.312 1.00 0.00 C ATOM 409 C SER A 26 5.473 -6.081 4.871 1.00 0.00 C ATOM 410 O SER A 26 4.890 -5.561 3.938 1.00 0.00 O ATOM 411 CB SER A 26 4.314 -7.180 6.791 1.00 0.00 C ATOM 412 OG SER A 26 5.256 -7.966 7.511 1.00 0.00 O ATOM 0 H SER A 26 3.742 -4.378 5.477 1.00 0.00 H new ATOM 0 HA SER A 26 5.846 -5.667 6.949 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.461 -6.941 7.426 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.930 -7.741 5.939 1.00 0.00 H new ATOM 0 HG SER A 26 4.826 -8.790 7.821 1.00 0.00 H new ATOM 418 N ILE A 27 6.534 -6.826 4.689 1.00 0.00 N ATOM 419 CA ILE A 27 7.067 -7.062 3.316 1.00 0.00 C ATOM 420 C ILE A 27 6.932 -8.548 2.973 1.00 0.00 C ATOM 421 O ILE A 27 7.087 -9.404 3.823 1.00 0.00 O ATOM 422 CB ILE A 27 8.545 -6.660 3.260 1.00 0.00 C ATOM 423 CG1 ILE A 27 8.730 -5.247 3.842 1.00 0.00 C ATOM 424 CG2 ILE A 27 9.030 -6.688 1.808 1.00 0.00 C ATOM 425 CD1 ILE A 27 7.908 -4.228 3.042 1.00 0.00 C ATOM 0 H ILE A 27 7.055 -7.283 5.437 1.00 0.00 H new ATOM 0 HA ILE A 27 6.504 -6.465 2.599 1.00 0.00 H new ATOM 0 HB ILE A 27 9.129 -7.366 3.851 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.420 -5.234 4.887 1.00 0.00 H new ATOM 0 HG13 ILE A 27 9.785 -4.972 3.818 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.081 -6.402 1.770 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.913 -7.694 1.405 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.442 -5.988 1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.049 -3.234 3.466 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.238 -4.230 2.003 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.852 -4.495 3.088 1.00 0.00 H new ATOM 527 N TYR A 34 4.855 -6.803 -6.325 1.00 0.00 N ATOM 528 CA TYR A 34 4.472 -5.842 -5.244 1.00 0.00 C ATOM 529 C TYR A 34 4.273 -6.603 -3.916 1.00 0.00 C ATOM 530 O TYR A 34 3.151 -6.881 -3.536 1.00 0.00 O ATOM 531 CB TYR A 34 3.167 -5.139 -5.641 1.00 0.00 C ATOM 532 CG TYR A 34 3.282 -4.578 -7.045 1.00 0.00 C ATOM 533 CD1 TYR A 34 4.389 -3.797 -7.407 1.00 0.00 C ATOM 534 CD2 TYR A 34 2.277 -4.840 -7.983 1.00 0.00 C ATOM 535 CE1 TYR A 34 4.488 -3.281 -8.705 1.00 0.00 C ATOM 536 CE2 TYR A 34 2.376 -4.324 -9.281 1.00 0.00 C ATOM 537 CZ TYR A 34 3.482 -3.544 -9.641 1.00 0.00 C ATOM 538 OH TYR A 34 3.579 -3.035 -10.921 1.00 0.00 O ATOM 0 HA TYR A 34 5.262 -5.103 -5.112 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.336 -5.842 -5.589 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.949 -4.336 -4.937 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.165 -3.593 -6.684 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.424 -5.441 -7.705 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.341 -2.680 -8.984 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.600 -4.527 -10.004 1.00 0.00 H new ATOM 0 HH TYR A 34 2.798 -3.313 -11.444 1.00 0.00 H new ATOM 548 N PRO A 35 5.366 -6.939 -3.246 1.00 0.00 N ATOM 549 CA PRO A 35 5.312 -7.684 -1.972 1.00 0.00 C ATOM 550 C PRO A 35 5.088 -6.752 -0.770 1.00 0.00 C ATOM 551 O PRO A 35 4.657 -7.189 0.281 1.00 0.00 O ATOM 552 CB PRO A 35 6.702 -8.321 -1.878 1.00 0.00 C ATOM 553 CG PRO A 35 7.644 -7.460 -2.755 1.00 0.00 C ATOM 554 CD PRO A 35 6.748 -6.631 -3.692 1.00 0.00 C ATOM 0 HA PRO A 35 4.490 -8.400 -1.952 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.048 -8.344 -0.845 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.680 -9.352 -2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.261 -6.809 -2.135 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.322 -8.092 -3.328 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.964 -5.566 -3.610 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.900 -6.907 -4.735 1.00 0.00 H new ATOM 562 N VAL A 36 5.398 -5.486 -0.903 1.00 0.00 N ATOM 563 CA VAL A 36 5.229 -4.545 0.251 1.00 0.00 C ATOM 564 C VAL A 36 3.767 -4.117 0.391 1.00 0.00 C ATOM 565 O VAL A 36 3.252 -3.379 -0.422 1.00 0.00 O ATOM 566 CB VAL A 36 6.086 -3.299 0.024 1.00 0.00 C ATOM 567 CG1 VAL A 36 6.068 -2.437 1.289 1.00 0.00 C ATOM 568 CG2 VAL A 36 7.526 -3.714 -0.291 1.00 0.00 C ATOM 0 H VAL A 36 5.760 -5.063 -1.758 1.00 0.00 H new ATOM 0 HA VAL A 36 5.540 -5.058 1.161 1.00 0.00 H new ATOM 0 HB VAL A 36 5.685 -2.729 -0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.678 -1.547 1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.043 -2.140 1.512 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.470 -3.009 2.125 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.134 -2.824 -0.452 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.932 -4.284 0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.539 -4.330 -1.190 1.00 0.00 H new ATOM 578 N ILE A 37 3.104 -4.549 1.435 1.00 0.00 N ATOM 579 CA ILE A 37 1.681 -4.139 1.630 1.00 0.00 C ATOM 580 C ILE A 37 1.640 -2.932 2.584 1.00 0.00 C ATOM 581 O ILE A 37 2.054 -3.015 3.725 1.00 0.00 O ATOM 582 CB ILE A 37 0.847 -5.349 2.147 1.00 0.00 C ATOM 583 CG1 ILE A 37 -0.552 -5.289 1.529 1.00 0.00 C ATOM 584 CG2 ILE A 37 0.711 -5.370 3.681 1.00 0.00 C ATOM 585 CD1 ILE A 37 -0.572 -6.073 0.214 1.00 0.00 C ATOM 0 H ILE A 37 3.484 -5.163 2.155 1.00 0.00 H new ATOM 0 HA ILE A 37 1.232 -3.832 0.686 1.00 0.00 H new ATOM 0 HB ILE A 37 1.375 -6.256 1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.284 -5.704 2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.836 -4.252 1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.120 -6.235 3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.701 -5.431 4.133 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.216 -4.458 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.570 -6.027 -0.222 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.147 -5.638 -0.480 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.307 -7.113 0.406 1.00 0.00 H new ATOM 597 N VAL A 38 1.155 -1.813 2.114 1.00 0.00 N ATOM 598 CA VAL A 38 1.089 -0.600 2.978 1.00 0.00 C ATOM 599 C VAL A 38 -0.308 -0.500 3.588 1.00 0.00 C ATOM 600 O VAL A 38 -1.231 -1.141 3.133 1.00 0.00 O ATOM 601 CB VAL A 38 1.376 0.646 2.136 1.00 0.00 C ATOM 602 CG1 VAL A 38 1.502 1.860 3.053 1.00 0.00 C ATOM 603 CG2 VAL A 38 2.684 0.454 1.364 1.00 0.00 C ATOM 0 H VAL A 38 0.801 -1.688 1.166 1.00 0.00 H new ATOM 0 HA VAL A 38 1.832 -0.671 3.773 1.00 0.00 H new ATOM 0 HB VAL A 38 0.559 0.803 1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.706 2.748 2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.571 1.999 3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.319 1.701 3.757 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.887 1.342 0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.502 0.296 2.067 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.596 -0.413 0.709 1.00 0.00 H new ATOM 613 N ARG A 39 -0.470 0.297 4.615 1.00 0.00 N ATOM 614 CA ARG A 39 -1.810 0.437 5.259 1.00 0.00 C ATOM 615 C ARG A 39 -2.426 1.779 4.860 1.00 0.00 C ATOM 616 O ARG A 39 -1.727 2.749 4.633 1.00 0.00 O ATOM 617 CB ARG A 39 -1.655 0.382 6.781 1.00 0.00 C ATOM 618 CG ARG A 39 -1.071 -0.972 7.189 1.00 0.00 C ATOM 619 CD ARG A 39 -1.692 -1.422 8.514 1.00 0.00 C ATOM 620 NE ARG A 39 -1.822 -2.905 8.524 1.00 0.00 N ATOM 621 CZ ARG A 39 -2.511 -3.493 9.463 1.00 0.00 C ATOM 622 NH1 ARG A 39 -3.732 -3.107 9.716 1.00 0.00 N ATOM 623 NH2 ARG A 39 -1.981 -4.468 10.148 1.00 0.00 N ATOM 0 H ARG A 39 0.271 0.858 5.035 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.458 -0.376 4.931 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.003 1.187 7.120 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.622 0.532 7.261 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.268 -1.713 6.414 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.012 -0.897 7.290 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.071 -1.095 9.348 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.670 -0.960 8.645 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.372 -3.461 7.797 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.148 -2.346 9.180 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.270 -3.567 10.450 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.027 -4.771 9.950 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.520 -4.927 10.882 1.00 0.00 H new ATOM 637 N PHE A 40 -3.732 1.839 4.776 1.00 0.00 N ATOM 638 CA PHE A 40 -4.405 3.113 4.392 1.00 0.00 C ATOM 639 C PHE A 40 -5.712 3.259 5.176 1.00 0.00 C ATOM 640 O PHE A 40 -6.473 2.319 5.306 1.00 0.00 O ATOM 641 CB PHE A 40 -4.712 3.096 2.894 1.00 0.00 C ATOM 642 CG PHE A 40 -3.435 2.897 2.115 1.00 0.00 C ATOM 643 CD1 PHE A 40 -2.676 4.005 1.722 1.00 0.00 C ATOM 644 CD2 PHE A 40 -3.010 1.604 1.783 1.00 0.00 C ATOM 645 CE1 PHE A 40 -1.493 3.821 0.997 1.00 0.00 C ATOM 646 CE2 PHE A 40 -1.826 1.420 1.058 1.00 0.00 C ATOM 647 CZ PHE A 40 -1.068 2.529 0.665 1.00 0.00 C ATOM 0 H PHE A 40 -4.361 1.057 4.958 1.00 0.00 H new ATOM 0 HA PHE A 40 -3.748 3.952 4.621 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.416 2.296 2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -5.187 4.032 2.600 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.003 5.002 1.978 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -3.596 0.749 2.086 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.908 4.676 0.693 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.498 0.423 0.802 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.155 2.388 0.106 1.00 0.00 H new ATOM 657 N ASN A 41 -5.977 4.432 5.693 1.00 0.00 N ATOM 658 CA ASN A 41 -7.236 4.650 6.465 1.00 0.00 C ATOM 659 C ASN A 41 -8.441 4.439 5.543 1.00 0.00 C ATOM 660 O ASN A 41 -9.506 4.048 5.981 1.00 0.00 O ATOM 661 CB ASN A 41 -7.258 6.078 7.015 1.00 0.00 C ATOM 662 CG ASN A 41 -6.528 6.119 8.359 1.00 0.00 C ATOM 663 OD1 ASN A 41 -5.315 6.150 8.404 1.00 0.00 O ATOM 664 ND2 ASN A 41 -7.223 6.119 9.465 1.00 0.00 N ATOM 0 H ASN A 41 -5.373 5.250 5.613 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.282 3.942 7.293 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.781 6.758 6.309 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.287 6.416 7.138 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.747 6.145 10.367 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -8.242 6.093 9.427 1.00 0.00 H new ATOM 671 N LYS A 42 -8.275 4.695 4.269 1.00 0.00 N ATOM 672 CA LYS A 42 -9.400 4.511 3.303 1.00 0.00 C ATOM 673 C LYS A 42 -9.853 3.048 3.314 1.00 0.00 C ATOM 674 O LYS A 42 -9.141 2.174 3.772 1.00 0.00 O ATOM 675 CB LYS A 42 -8.916 4.883 1.899 1.00 0.00 C ATOM 676 CG LYS A 42 -10.071 5.472 1.079 1.00 0.00 C ATOM 677 CD LYS A 42 -10.561 6.778 1.724 1.00 0.00 C ATOM 678 CE LYS A 42 -10.221 7.966 0.818 1.00 0.00 C ATOM 679 NZ LYS A 42 -9.850 9.141 1.657 1.00 0.00 N ATOM 0 H LYS A 42 -7.403 5.025 3.855 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.237 5.149 3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.103 5.606 1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.518 4.001 1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.742 5.662 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.890 4.755 1.022 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.638 6.731 1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.095 6.909 2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.397 7.706 0.153 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.075 8.212 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.619 9.947 1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.649 9.393 2.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.023 8.903 2.241 1.00 0.00 H new ATOM 693 N VAL A 43 -11.032 2.779 2.814 1.00 0.00 N ATOM 694 CA VAL A 43 -11.538 1.375 2.791 1.00 0.00 C ATOM 695 C VAL A 43 -12.407 1.166 1.549 1.00 0.00 C ATOM 696 O VAL A 43 -13.405 1.836 1.361 1.00 0.00 O ATOM 697 CB VAL A 43 -12.371 1.113 4.047 1.00 0.00 C ATOM 698 CG1 VAL A 43 -12.764 -0.365 4.102 1.00 0.00 C ATOM 699 CG2 VAL A 43 -11.547 1.466 5.288 1.00 0.00 C ATOM 0 H VAL A 43 -11.667 3.473 2.420 1.00 0.00 H new ATOM 0 HA VAL A 43 -10.695 0.685 2.764 1.00 0.00 H new ATOM 0 HB VAL A 43 -13.271 1.727 4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -13.357 -0.551 4.997 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -13.350 -0.619 3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -11.864 -0.980 4.129 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -12.140 1.280 6.183 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -10.647 0.851 5.314 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -11.267 2.519 5.251 1.00 0.00 H new ATOM 857 N ASN A 56 -7.962 -2.501 3.134 1.00 0.00 N ATOM 858 CA ASN A 56 -7.145 -1.715 4.111 1.00 0.00 C ATOM 859 C ASN A 56 -5.643 -1.926 3.858 1.00 0.00 C ATOM 860 O ASN A 56 -4.823 -1.554 4.676 1.00 0.00 O ATOM 861 CB ASN A 56 -7.484 -2.148 5.544 1.00 0.00 C ATOM 862 CG ASN A 56 -9.001 -2.114 5.746 1.00 0.00 C ATOM 863 OD1 ASN A 56 -9.706 -2.990 5.285 1.00 0.00 O ATOM 864 ND2 ASN A 56 -9.535 -1.134 6.422 1.00 0.00 N ATOM 0 HA ASN A 56 -7.380 -0.659 3.981 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.105 -3.153 5.730 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.997 -1.486 6.260 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.545 -1.103 6.564 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.943 -0.399 6.809 1.00 0.00 H new ATOM 871 N THR A 57 -5.271 -2.501 2.734 1.00 0.00 N ATOM 872 CA THR A 57 -3.822 -2.714 2.439 1.00 0.00 C ATOM 873 C THR A 57 -3.622 -2.786 0.923 1.00 0.00 C ATOM 874 O THR A 57 -4.317 -3.509 0.234 1.00 0.00 O ATOM 875 CB THR A 57 -3.337 -4.023 3.081 1.00 0.00 C ATOM 876 OG1 THR A 57 -4.029 -5.118 2.498 1.00 0.00 O ATOM 877 CG2 THR A 57 -3.603 -3.992 4.586 1.00 0.00 C ATOM 0 H THR A 57 -5.912 -2.830 2.012 1.00 0.00 H new ATOM 0 HA THR A 57 -3.248 -1.884 2.850 1.00 0.00 H new ATOM 0 HB THR A 57 -2.266 -4.134 2.910 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.313 -4.880 1.591 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.257 -4.923 5.036 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.070 -3.153 5.033 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.672 -3.878 4.764 1.00 0.00 H new ATOM 885 N ASN A 58 -2.680 -2.040 0.398 1.00 0.00 N ATOM 886 CA ASN A 58 -2.438 -2.062 -1.077 1.00 0.00 C ATOM 887 C ASN A 58 -1.016 -2.558 -1.359 1.00 0.00 C ATOM 888 O ASN A 58 -0.050 -2.022 -0.850 1.00 0.00 O ATOM 889 CB ASN A 58 -2.617 -0.647 -1.648 1.00 0.00 C ATOM 890 CG ASN A 58 -3.878 -0.594 -2.518 1.00 0.00 C ATOM 891 OD1 ASN A 58 -4.873 -1.215 -2.203 1.00 0.00 O ATOM 892 ND2 ASN A 58 -3.875 0.127 -3.605 1.00 0.00 N ATOM 0 H ASN A 58 -2.069 -1.418 0.927 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.152 -2.735 -1.551 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -2.694 0.076 -0.836 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.744 -0.370 -2.239 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.709 0.170 -4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.039 0.648 -3.869 1.00 0.00 H new ATOM 899 N ASN A 59 -0.885 -3.573 -2.178 1.00 0.00 N ATOM 900 CA ASN A 59 0.468 -4.106 -2.509 1.00 0.00 C ATOM 901 C ASN A 59 1.266 -3.029 -3.249 1.00 0.00 C ATOM 902 O ASN A 59 0.705 -2.214 -3.954 1.00 0.00 O ATOM 903 CB ASN A 59 0.323 -5.342 -3.404 1.00 0.00 C ATOM 904 CG ASN A 59 0.442 -6.610 -2.555 1.00 0.00 C ATOM 905 OD1 ASN A 59 1.377 -6.758 -1.792 1.00 0.00 O ATOM 906 ND2 ASN A 59 -0.471 -7.536 -2.656 1.00 0.00 N ATOM 0 H ASN A 59 -1.661 -4.055 -2.632 1.00 0.00 H new ATOM 0 HA ASN A 59 0.989 -4.382 -1.592 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.640 -5.323 -3.914 1.00 0.00 H new ATOM 0 HB3 ASN A 59 1.092 -5.336 -4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.401 -8.385 -2.095 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.255 -7.411 -3.296 1.00 0.00 H new ATOM 913 N PHE A 60 2.567 -3.030 -3.099 1.00 0.00 N ATOM 914 CA PHE A 60 3.414 -2.016 -3.793 1.00 0.00 C ATOM 915 C PHE A 60 4.858 -2.517 -3.848 1.00 0.00 C ATOM 916 O PHE A 60 5.318 -3.211 -2.959 1.00 0.00 O ATOM 917 CB PHE A 60 3.375 -0.689 -3.023 1.00 0.00 C ATOM 918 CG PHE A 60 2.090 0.049 -3.327 1.00 0.00 C ATOM 919 CD1 PHE A 60 1.680 0.238 -4.654 1.00 0.00 C ATOM 920 CD2 PHE A 60 1.306 0.542 -2.277 1.00 0.00 C ATOM 921 CE1 PHE A 60 0.487 0.917 -4.927 1.00 0.00 C ATOM 922 CE2 PHE A 60 0.114 1.222 -2.551 1.00 0.00 C ATOM 923 CZ PHE A 60 -0.295 1.408 -3.877 1.00 0.00 C ATOM 0 H PHE A 60 3.081 -3.695 -2.521 1.00 0.00 H new ATOM 0 HA PHE A 60 3.033 -1.862 -4.803 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.451 -0.878 -1.952 1.00 0.00 H new ATOM 0 HB3 PHE A 60 4.231 -0.074 -3.299 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.284 -0.140 -5.465 1.00 0.00 H new ATOM 0 HD2 PHE A 60 1.622 0.397 -1.254 1.00 0.00 H new ATOM 0 HE1 PHE A 60 0.170 1.062 -5.949 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.490 1.603 -1.741 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.216 1.931 -4.089 1.00 0.00 H new ATOM 933 N ALA A 61 5.577 -2.166 -4.884 1.00 0.00 N ATOM 934 CA ALA A 61 6.996 -2.609 -5.001 1.00 0.00 C ATOM 935 C ALA A 61 7.882 -1.664 -4.187 1.00 0.00 C ATOM 936 O ALA A 61 7.450 -0.605 -3.770 1.00 0.00 O ATOM 937 CB ALA A 61 7.427 -2.568 -6.470 1.00 0.00 C ATOM 0 H ALA A 61 5.240 -1.590 -5.655 1.00 0.00 H new ATOM 0 HA ALA A 61 7.094 -3.627 -4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.464 -2.892 -6.554 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.791 -3.233 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.333 -1.550 -6.848 1.00 0.00 H new ATOM 943 N GLU A 62 9.116 -2.036 -3.959 1.00 0.00 N ATOM 944 CA GLU A 62 10.033 -1.160 -3.173 1.00 0.00 C ATOM 945 C GLU A 62 10.241 0.161 -3.920 1.00 0.00 C ATOM 946 O GLU A 62 10.166 1.230 -3.341 1.00 0.00 O ATOM 947 CB GLU A 62 11.380 -1.862 -2.992 1.00 0.00 C ATOM 948 CG GLU A 62 11.158 -3.247 -2.382 1.00 0.00 C ATOM 949 CD GLU A 62 12.419 -3.687 -1.638 1.00 0.00 C ATOM 950 OE1 GLU A 62 13.324 -4.184 -2.288 1.00 0.00 O ATOM 951 OE2 GLU A 62 12.460 -3.518 -0.430 1.00 0.00 O ATOM 0 H GLU A 62 9.528 -2.911 -4.285 1.00 0.00 H new ATOM 0 HA GLU A 62 9.595 -0.960 -2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.886 -1.954 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.027 -1.268 -2.346 1.00 0.00 H new ATOM 0 HG2 GLU A 62 10.310 -3.223 -1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 62 10.916 -3.966 -3.165 1.00 0.00 H new ATOM 958 N HIS A 63 10.502 0.092 -5.200 1.00 0.00 N ATOM 959 CA HIS A 63 10.718 1.337 -5.998 1.00 0.00 C ATOM 960 C HIS A 63 9.405 2.121 -6.122 1.00 0.00 C ATOM 961 O HIS A 63 9.412 3.307 -6.398 1.00 0.00 O ATOM 962 CB HIS A 63 11.224 0.964 -7.395 1.00 0.00 C ATOM 963 CG HIS A 63 10.276 -0.014 -8.033 1.00 0.00 C ATOM 964 ND1 HIS A 63 10.568 -1.365 -8.138 1.00 0.00 N ATOM 965 CD2 HIS A 63 9.038 0.148 -8.604 1.00 0.00 C ATOM 966 CE1 HIS A 63 9.527 -1.958 -8.752 1.00 0.00 C ATOM 967 NE2 HIS A 63 8.566 -1.081 -9.056 1.00 0.00 N ATOM 0 H HIS A 63 10.575 -0.777 -5.729 1.00 0.00 H new ATOM 0 HA HIS A 63 11.456 1.960 -5.493 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.309 1.858 -8.012 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.221 0.528 -7.327 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.510 1.087 -8.689 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.475 -3.014 -8.972 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.678 -1.271 -9.520 1.00 0.00 H new ATOM 975 N GLU A 64 8.281 1.474 -5.928 1.00 0.00 N ATOM 976 CA GLU A 64 6.972 2.185 -6.039 1.00 0.00 C ATOM 977 C GLU A 64 6.691 2.980 -4.758 1.00 0.00 C ATOM 978 O GLU A 64 5.886 3.895 -4.754 1.00 0.00 O ATOM 979 CB GLU A 64 5.856 1.161 -6.256 1.00 0.00 C ATOM 980 CG GLU A 64 5.845 0.720 -7.721 1.00 0.00 C ATOM 981 CD GLU A 64 4.501 0.067 -8.048 1.00 0.00 C ATOM 982 OE1 GLU A 64 3.960 -0.598 -7.179 1.00 0.00 O ATOM 983 OE2 GLU A 64 4.035 0.242 -9.161 1.00 0.00 O ATOM 0 H GLU A 64 8.215 0.483 -5.697 1.00 0.00 H new ATOM 0 HA GLU A 64 7.012 2.874 -6.883 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.008 0.299 -5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.893 1.595 -5.989 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.012 1.579 -8.371 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.657 0.017 -7.906 1.00 0.00 H new ATOM 990 N LEU A 65 7.344 2.641 -3.670 1.00 0.00 N ATOM 991 CA LEU A 65 7.112 3.379 -2.394 1.00 0.00 C ATOM 992 C LEU A 65 8.247 4.379 -2.168 1.00 0.00 C ATOM 993 O LEU A 65 9.350 4.196 -2.650 1.00 0.00 O ATOM 994 CB LEU A 65 7.071 2.384 -1.231 1.00 0.00 C ATOM 995 CG LEU A 65 6.013 1.314 -1.506 1.00 0.00 C ATOM 996 CD1 LEU A 65 6.320 0.066 -0.677 1.00 0.00 C ATOM 997 CD2 LEU A 65 4.633 1.852 -1.122 1.00 0.00 C ATOM 0 H LEU A 65 8.026 1.885 -3.614 1.00 0.00 H new ATOM 0 HA LEU A 65 6.164 3.913 -2.451 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.048 1.919 -1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 65 6.842 2.905 -0.301 1.00 0.00 H new ATOM 0 HG LEU A 65 6.023 1.058 -2.565 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.566 -0.696 -0.873 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.303 -0.318 -0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.310 0.322 0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.878 1.090 -1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 65 4.624 2.108 -0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 65 4.412 2.742 -1.712 1.00 0.00 H new ATOM 1009 N GLU A 66 7.985 5.433 -1.439 1.00 0.00 N ATOM 1010 CA GLU A 66 9.044 6.451 -1.175 1.00 0.00 C ATOM 1011 C GLU A 66 9.199 6.643 0.335 1.00 0.00 C ATOM 1012 O GLU A 66 8.561 7.493 0.929 1.00 0.00 O ATOM 1013 CB GLU A 66 8.645 7.780 -1.820 1.00 0.00 C ATOM 1014 CG GLU A 66 9.900 8.516 -2.292 1.00 0.00 C ATOM 1015 CD GLU A 66 10.517 9.277 -1.117 1.00 0.00 C ATOM 1016 OE1 GLU A 66 11.130 8.637 -0.278 1.00 0.00 O ATOM 1017 OE2 GLU A 66 10.367 10.487 -1.077 1.00 0.00 O ATOM 0 H GLU A 66 7.080 5.633 -1.014 1.00 0.00 H new ATOM 0 HA GLU A 66 9.990 6.112 -1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 66 7.977 7.601 -2.663 1.00 0.00 H new ATOM 0 HB3 GLU A 66 8.098 8.394 -1.104 1.00 0.00 H new ATOM 0 HG2 GLU A 66 10.620 7.806 -2.697 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.648 9.208 -3.095 1.00 0.00 H new ATOM 1024 N VAL A 67 10.044 5.861 0.960 1.00 0.00 N ATOM 1025 CA VAL A 67 10.248 5.989 2.438 1.00 0.00 C ATOM 1026 C VAL A 67 10.696 7.414 2.780 1.00 0.00 C ATOM 1027 O VAL A 67 11.826 7.792 2.535 1.00 0.00 O ATOM 1028 CB VAL A 67 11.320 4.995 2.890 1.00 0.00 C ATOM 1029 CG1 VAL A 67 11.421 5.011 4.418 1.00 0.00 C ATOM 1030 CG2 VAL A 67 10.942 3.588 2.422 1.00 0.00 C ATOM 0 H VAL A 67 10.604 5.137 0.510 1.00 0.00 H new ATOM 0 HA VAL A 67 9.310 5.776 2.951 1.00 0.00 H new ATOM 0 HB VAL A 67 12.280 5.278 2.458 1.00 0.00 H new ATOM 0 HG11 VAL A 67 12.185 4.303 4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 67 11.690 6.012 4.754 1.00 0.00 H new ATOM 0 HG13 VAL A 67 10.460 4.729 4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 67 11.706 2.880 2.744 1.00 0.00 H new ATOM 0 HG22 VAL A 67 9.981 3.307 2.854 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.869 3.574 1.335 1.00 0.00 H new ATOM 1040 N VAL A 68 9.814 8.201 3.342 1.00 0.00 N ATOM 1041 CA VAL A 68 10.177 9.602 3.703 1.00 0.00 C ATOM 1042 C VAL A 68 10.144 9.764 5.225 1.00 0.00 C ATOM 1043 O VAL A 68 9.862 10.832 5.736 1.00 0.00 O ATOM 1044 CB VAL A 68 9.177 10.569 3.064 1.00 0.00 C ATOM 1045 CG1 VAL A 68 9.312 10.512 1.542 1.00 0.00 C ATOM 1046 CG2 VAL A 68 7.754 10.166 3.462 1.00 0.00 C ATOM 0 H VAL A 68 8.856 7.932 3.566 1.00 0.00 H new ATOM 0 HA VAL A 68 11.180 9.822 3.337 1.00 0.00 H new ATOM 0 HB VAL A 68 9.381 11.582 3.410 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.600 11.201 1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 68 10.325 10.796 1.256 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.108 9.499 1.196 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.041 10.854 3.008 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.552 9.153 3.115 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.655 10.205 4.547 1.00 0.00 H new