USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 315 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 18 TYR OH : rot -170:sc= 1.16 USER MOD Set 1.2: A 47 HIS : no HE2:sc= 0.948 K(o=2.1,f=-4.4!) USER MOD Single : A 11 MET CE :methyl -159:sc= -0.0125 (180deg=-0.615) USER MOD Single : A 12 THR OG1 : rot -150:sc= -0.217 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0364 K(o=-0.036,f=-2.1!) USER MOD Single : A 19 LYS NZ :NH3+ -108:sc= -0.0425 (180deg=-2.92!) USER MOD Single : A 20 SER OG : rot 66:sc= 1.17 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 24 ASN : amide:sc= -0.135 K(o=-0.13,f=-1.7) USER MOD Single : A 29 GLN : amide:sc= -4.86! C(o=-4.9!,f=-12!) USER MOD Single : A 40 ASN : amide:sc= -7.11! C(o=-7.1!,f=-17!) USER MOD Single : A 43 TYR OH : rot 150:sc= -1.49 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.51) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.423 -11.430 -7.351 1.00 0.00 N ATOM 88 CA CYS A 7 0.144 -11.889 -7.880 1.00 0.00 C ATOM 89 C CYS A 7 0.329 -13.060 -8.836 1.00 0.00 C ATOM 90 O CYS A 7 -0.399 -14.048 -8.777 1.00 0.00 O ATOM 91 CB CYS A 7 -0.608 -10.741 -8.569 1.00 0.00 C ATOM 92 SG CYS A 7 -2.305 -10.693 -7.977 1.00 0.00 S ATOM 0 HA CYS A 7 -0.456 -12.235 -7.038 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.113 -9.792 -8.362 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.593 -10.880 -9.650 1.00 0.00 H new ATOM 97 N ARG A 8 1.318 -12.922 -9.709 1.00 0.00 N ATOM 98 CA ARG A 8 1.603 -13.935 -10.714 1.00 0.00 C ATOM 99 C ARG A 8 2.052 -15.217 -10.059 1.00 0.00 C ATOM 100 O ARG A 8 1.695 -16.313 -10.496 1.00 0.00 O ATOM 101 CB ARG A 8 2.669 -13.454 -11.687 1.00 0.00 C ATOM 102 CG ARG A 8 2.080 -12.360 -12.588 1.00 0.00 C ATOM 103 CD ARG A 8 3.163 -11.848 -13.538 1.00 0.00 C ATOM 104 NE ARG A 8 3.611 -12.924 -14.416 1.00 0.00 N ATOM 105 CZ ARG A 8 4.603 -12.737 -15.280 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.989 -13.717 -16.052 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.192 -11.576 -15.357 1.00 0.00 N ATOM 0 H ARG A 8 1.939 -12.113 -9.740 1.00 0.00 H new ATOM 0 HA ARG A 8 0.684 -14.121 -11.270 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.528 -13.066 -11.140 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.026 -14.287 -12.293 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.239 -12.756 -13.157 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.696 -11.540 -11.980 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.775 -11.021 -14.133 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.006 -11.461 -12.966 1.00 0.00 H new ATOM 0 HE ARG A 8 3.155 -13.835 -14.366 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.529 -14.625 -15.992 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.750 -13.574 -16.715 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.891 -10.811 -14.754 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.953 -11.433 -16.021 1.00 0.00 H new ATOM 121 N ALA A 9 2.876 -15.090 -9.033 1.00 0.00 N ATOM 122 CA ALA A 9 3.422 -16.242 -8.342 1.00 0.00 C ATOM 123 C ALA A 9 2.345 -17.043 -7.659 1.00 0.00 C ATOM 124 O ALA A 9 2.605 -18.155 -7.206 1.00 0.00 O ATOM 125 CB ALA A 9 4.423 -15.754 -7.305 1.00 0.00 C ATOM 0 H ALA A 9 3.183 -14.192 -8.659 1.00 0.00 H new ATOM 0 HA ALA A 9 3.904 -16.890 -9.074 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.844 -16.609 -6.775 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.223 -15.205 -7.802 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.920 -15.098 -6.594 1.00 0.00 H new ATOM 131 N ARG A 10 1.139 -16.492 -7.544 1.00 0.00 N ATOM 132 CA ARG A 10 0.029 -17.167 -6.881 1.00 0.00 C ATOM 133 C ARG A 10 -0.959 -17.744 -7.884 1.00 0.00 C ATOM 134 O ARG A 10 -1.823 -18.532 -7.510 1.00 0.00 O ATOM 135 CB ARG A 10 -0.697 -16.134 -5.986 1.00 0.00 C ATOM 136 CG ARG A 10 -0.273 -16.320 -4.529 1.00 0.00 C ATOM 137 CD ARG A 10 -0.935 -15.258 -3.655 1.00 0.00 C ATOM 138 NE ARG A 10 -0.530 -15.430 -2.266 1.00 0.00 N ATOM 139 CZ ARG A 10 -0.885 -14.553 -1.335 1.00 0.00 C ATOM 140 NH1 ARG A 10 -0.509 -14.726 -0.098 1.00 0.00 N ATOM 141 NH2 ARG A 10 -1.612 -13.519 -1.658 1.00 0.00 N ATOM 0 H ARG A 10 0.905 -15.568 -7.907 1.00 0.00 H new ATOM 0 HA ARG A 10 0.423 -17.995 -6.291 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.460 -15.123 -6.317 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.776 -16.255 -6.078 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.554 -17.315 -4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.811 -16.248 -4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.656 -14.264 -4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.019 -15.332 -3.738 1.00 0.00 H new ATOM 0 HE ARG A 10 0.036 -16.238 -2.005 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.058 -15.535 0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.782 -14.052 0.617 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.907 -13.385 -2.625 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.885 -12.844 -0.943 1.00 0.00 H new ATOM 155 N MET A 11 -0.840 -17.341 -9.150 1.00 0.00 N ATOM 156 CA MET A 11 -1.749 -17.801 -10.199 1.00 0.00 C ATOM 157 C MET A 11 -0.973 -18.451 -11.333 1.00 0.00 C ATOM 158 O MET A 11 0.200 -18.148 -11.546 1.00 0.00 O ATOM 159 CB MET A 11 -2.591 -16.632 -10.709 1.00 0.00 C ATOM 160 CG MET A 11 -1.688 -15.411 -10.994 1.00 0.00 C ATOM 161 SD MET A 11 -2.488 -13.895 -10.415 1.00 0.00 S ATOM 162 CE MET A 11 -3.975 -14.032 -11.422 1.00 0.00 C ATOM 0 H MET A 11 -0.120 -16.695 -9.474 1.00 0.00 H new ATOM 0 HA MET A 11 -2.419 -18.552 -9.781 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.119 -16.923 -11.617 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.348 -16.370 -9.970 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.726 -15.536 -10.496 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.487 -15.340 -12.063 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.440 -13.051 -11.519 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.712 -14.408 -12.411 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.674 -14.720 -10.947 1.00 0.00 H new ATOM 172 N THR A 12 -1.644 -19.294 -12.090 1.00 0.00 N ATOM 173 CA THR A 12 -1.011 -19.930 -13.240 1.00 0.00 C ATOM 174 C THR A 12 -0.854 -18.920 -14.383 1.00 0.00 C ATOM 175 O THR A 12 -1.493 -17.866 -14.385 1.00 0.00 O ATOM 176 CB THR A 12 -1.863 -21.102 -13.714 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.144 -20.629 -14.107 1.00 0.00 O ATOM 178 CG2 THR A 12 -2.012 -22.104 -12.571 1.00 0.00 C ATOM 0 H THR A 12 -2.618 -19.557 -11.937 1.00 0.00 H new ATOM 0 HA THR A 12 -0.026 -20.291 -12.944 1.00 0.00 H new ATOM 0 HB THR A 12 -1.384 -21.586 -14.565 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.812 -21.329 -13.954 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.620 -22.946 -12.902 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.027 -22.463 -12.272 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.495 -21.619 -11.723 1.00 0.00 H new ATOM 186 N HIS A 13 -0.003 -19.255 -15.350 1.00 0.00 N ATOM 187 CA HIS A 13 0.231 -18.385 -16.500 1.00 0.00 C ATOM 188 C HIS A 13 -1.013 -18.314 -17.370 1.00 0.00 C ATOM 189 O HIS A 13 -1.381 -17.232 -17.830 1.00 0.00 O ATOM 190 CB HIS A 13 1.414 -18.895 -17.320 1.00 0.00 C ATOM 191 CG HIS A 13 2.684 -18.674 -16.553 1.00 0.00 C ATOM 192 ND1 HIS A 13 3.144 -19.580 -15.611 1.00 0.00 N ATOM 193 CD2 HIS A 13 3.606 -17.659 -16.582 1.00 0.00 C ATOM 194 CE1 HIS A 13 4.299 -19.096 -15.116 1.00 0.00 C ATOM 195 NE2 HIS A 13 4.627 -17.928 -15.672 1.00 0.00 N ATOM 0 H HIS A 13 0.535 -20.121 -15.360 1.00 0.00 H new ATOM 0 HA HIS A 13 0.462 -17.384 -16.135 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.288 -19.955 -17.539 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.459 -18.375 -18.277 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.550 -16.785 -17.214 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.889 -19.593 -14.360 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.448 -17.356 -15.474 1.00 0.00 H new ATOM 203 N LYS A 14 -1.661 -19.448 -17.608 1.00 0.00 N ATOM 204 CA LYS A 14 -2.853 -19.472 -18.445 1.00 0.00 C ATOM 205 C LYS A 14 -3.931 -18.583 -17.844 1.00 0.00 C ATOM 206 O LYS A 14 -4.612 -17.852 -18.561 1.00 0.00 O ATOM 207 CB LYS A 14 -3.354 -20.914 -18.560 1.00 0.00 C ATOM 208 CG LYS A 14 -3.797 -21.407 -17.174 1.00 0.00 C ATOM 209 CD LYS A 14 -4.090 -22.904 -17.225 1.00 0.00 C ATOM 210 CE LYS A 14 -4.530 -23.385 -15.840 1.00 0.00 C ATOM 211 NZ LYS A 14 -4.847 -24.839 -15.899 1.00 0.00 N ATOM 0 H LYS A 14 -1.383 -20.356 -17.236 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.611 -19.093 -19.438 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.187 -20.967 -19.261 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.565 -21.556 -18.952 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.017 -21.205 -16.440 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.686 -20.864 -16.852 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.871 -23.108 -17.958 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.202 -23.449 -17.546 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.740 -23.203 -15.112 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.404 -22.824 -15.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.146 -25.168 -14.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.614 -25.000 -16.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.002 -25.367 -16.197 1.00 0.00 H new ATOM 225 N GLU A 15 -4.096 -18.662 -16.534 1.00 0.00 N ATOM 226 CA GLU A 15 -5.119 -17.872 -15.863 1.00 0.00 C ATOM 227 C GLU A 15 -4.770 -16.394 -15.911 1.00 0.00 C ATOM 228 O GLU A 15 -5.623 -15.548 -16.190 1.00 0.00 O ATOM 229 CB GLU A 15 -5.247 -18.324 -14.407 1.00 0.00 C ATOM 230 CG GLU A 15 -6.445 -17.632 -13.749 1.00 0.00 C ATOM 231 CD GLU A 15 -7.743 -18.208 -14.304 1.00 0.00 C ATOM 232 OE1 GLU A 15 -8.790 -17.681 -13.971 1.00 0.00 O ATOM 233 OE2 GLU A 15 -7.669 -19.168 -15.054 1.00 0.00 O ATOM 0 H GLU A 15 -3.542 -19.258 -15.918 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.068 -18.023 -16.377 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.372 -19.406 -14.363 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.334 -18.086 -13.862 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.408 -17.770 -12.668 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.404 -16.559 -13.935 1.00 0.00 H new ATOM 240 N PHE A 16 -3.516 -16.094 -15.625 1.00 0.00 N ATOM 241 CA PHE A 16 -3.054 -14.717 -15.631 1.00 0.00 C ATOM 242 C PHE A 16 -3.210 -14.085 -17.000 1.00 0.00 C ATOM 243 O PHE A 16 -3.706 -12.962 -17.102 1.00 0.00 O ATOM 244 CB PHE A 16 -1.578 -14.643 -15.240 1.00 0.00 C ATOM 245 CG PHE A 16 -1.148 -13.192 -15.136 1.00 0.00 C ATOM 246 CD1 PHE A 16 -1.445 -12.453 -13.984 1.00 0.00 C ATOM 247 CD2 PHE A 16 -0.450 -12.590 -16.193 1.00 0.00 C ATOM 248 CE1 PHE A 16 -1.047 -11.114 -13.888 1.00 0.00 C ATOM 249 CE2 PHE A 16 -0.053 -11.251 -16.096 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.351 -10.513 -14.943 1.00 0.00 C ATOM 0 H PHE A 16 -2.802 -16.782 -15.387 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.665 -14.175 -14.909 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.419 -15.149 -14.288 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.969 -15.160 -15.981 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.981 -12.916 -13.169 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.219 -13.159 -17.081 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.277 -10.545 -13.000 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.483 -10.787 -16.910 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.044 -9.480 -14.868 1.00 0.00 H new ATOM 260 N ASN A 17 -2.831 -14.801 -18.058 1.00 0.00 N ATOM 261 CA ASN A 17 -2.972 -14.302 -19.413 1.00 0.00 C ATOM 262 C ASN A 17 -4.437 -14.099 -19.758 1.00 0.00 C ATOM 263 O ASN A 17 -4.791 -13.106 -20.392 1.00 0.00 O ATOM 264 CB ASN A 17 -2.337 -15.279 -20.396 1.00 0.00 C ATOM 265 CG ASN A 17 -0.821 -15.248 -20.242 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.270 -14.293 -19.688 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.111 -16.240 -20.697 1.00 0.00 N ATOM 0 H ASN A 17 -2.422 -15.733 -17.995 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.463 -13.341 -19.483 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.710 -16.287 -20.215 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.614 -15.015 -21.417 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.904 -16.229 -20.596 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.570 -17.028 -21.154 1.00 0.00 H new ATOM 274 N TYR A 18 -5.300 -15.041 -19.368 1.00 0.00 N ATOM 275 CA TYR A 18 -6.717 -14.970 -19.682 1.00 0.00 C ATOM 276 C TYR A 18 -7.358 -13.730 -19.091 1.00 0.00 C ATOM 277 O TYR A 18 -8.001 -12.938 -19.779 1.00 0.00 O ATOM 278 CB TYR A 18 -7.420 -16.230 -19.163 1.00 0.00 C ATOM 279 CG TYR A 18 -8.916 -16.086 -19.350 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.546 -16.659 -20.463 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.666 -15.369 -18.415 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.929 -16.513 -20.634 1.00 0.00 C ATOM 283 CE2 TYR A 18 -11.046 -15.224 -18.584 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.678 -15.795 -19.693 1.00 0.00 C ATOM 285 OH TYR A 18 -13.041 -15.652 -19.860 1.00 0.00 O ATOM 0 H TYR A 18 -5.032 -15.865 -18.830 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.825 -14.910 -20.765 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.059 -17.108 -19.698 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.187 -16.381 -18.109 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -8.967 -17.212 -21.187 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.179 -14.926 -17.559 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.417 -16.954 -21.491 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.624 -14.671 -17.858 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.384 -15.003 -19.210 1.00 0.00 H new ATOM 295 N LYS A 19 -7.172 -13.584 -17.789 1.00 0.00 N ATOM 296 CA LYS A 19 -7.729 -12.467 -17.061 1.00 0.00 C ATOM 297 C LYS A 19 -7.164 -11.152 -17.561 1.00 0.00 C ATOM 298 O LYS A 19 -7.874 -10.154 -17.670 1.00 0.00 O ATOM 299 CB LYS A 19 -7.452 -12.612 -15.564 1.00 0.00 C ATOM 300 CG LYS A 19 -8.011 -13.941 -15.033 1.00 0.00 C ATOM 301 CD LYS A 19 -9.528 -13.831 -14.835 1.00 0.00 C ATOM 302 CE LYS A 19 -10.066 -15.139 -14.265 1.00 0.00 C ATOM 303 NZ LYS A 19 -9.317 -15.487 -13.025 1.00 0.00 N ATOM 0 H LYS A 19 -6.634 -14.234 -17.215 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.806 -12.466 -17.228 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.378 -12.565 -15.382 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.904 -11.780 -15.024 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.785 -14.746 -15.733 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.530 -14.196 -14.088 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.758 -13.007 -14.160 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.014 -13.610 -15.785 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.129 -15.042 -14.045 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.964 -15.937 -15.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.690 -16.295 -13.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.748 -14.671 -12.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.989 -15.739 -12.272 1.00 0.00 H new ATOM 317 N SER A 20 -5.875 -11.162 -17.854 1.00 0.00 N ATOM 318 CA SER A 20 -5.214 -9.963 -18.336 1.00 0.00 C ATOM 319 C SER A 20 -5.861 -9.422 -19.610 1.00 0.00 C ATOM 320 O SER A 20 -6.082 -8.221 -19.771 1.00 0.00 O ATOM 321 CB SER A 20 -3.726 -10.211 -18.557 1.00 0.00 C ATOM 322 OG SER A 20 -3.112 -10.534 -17.319 1.00 0.00 O ATOM 0 H SER A 20 -5.271 -11.979 -17.768 1.00 0.00 H new ATOM 0 HA SER A 20 -5.330 -9.204 -17.562 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.584 -11.024 -19.269 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.259 -9.325 -18.987 1.00 0.00 H new ATOM 0 HG SER A 20 -3.464 -11.388 -16.993 1.00 0.00 H new ATOM 328 N ASN A 21 -6.182 -10.372 -20.493 1.00 0.00 N ATOM 329 CA ASN A 21 -6.849 -10.063 -21.753 1.00 0.00 C ATOM 330 C ASN A 21 -8.228 -9.480 -21.487 1.00 0.00 C ATOM 331 O ASN A 21 -8.669 -8.581 -22.200 1.00 0.00 O ATOM 332 CB ASN A 21 -6.978 -11.316 -22.623 1.00 0.00 C ATOM 333 CG ASN A 21 -7.721 -10.970 -23.913 1.00 0.00 C ATOM 334 OD1 ASN A 21 -7.383 -9.994 -24.582 1.00 0.00 O ATOM 335 ND2 ASN A 21 -8.720 -11.715 -24.301 1.00 0.00 N ATOM 0 H ASN A 21 -5.988 -11.364 -20.354 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.244 -9.330 -22.286 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.990 -11.713 -22.856 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.514 -12.094 -22.080 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.222 -11.489 -25.160 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.999 -12.524 -23.745 1.00 0.00 H new ATOM 342 N VAL A 22 -8.906 -9.983 -20.457 1.00 0.00 N ATOM 343 CA VAL A 22 -10.240 -9.498 -20.100 1.00 0.00 C ATOM 344 C VAL A 22 -10.184 -8.038 -19.663 1.00 0.00 C ATOM 345 O VAL A 22 -10.984 -7.216 -20.106 1.00 0.00 O ATOM 346 CB VAL A 22 -10.817 -10.350 -18.973 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.160 -9.768 -18.530 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.023 -11.785 -19.475 1.00 0.00 C ATOM 0 H VAL A 22 -8.554 -10.727 -19.854 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.881 -9.574 -20.978 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.127 -10.354 -18.129 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.572 -10.376 -17.725 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.015 -8.747 -18.176 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.851 -9.765 -19.373 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.435 -12.396 -18.672 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.714 -11.780 -20.318 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.066 -12.200 -19.792 1.00 0.00 H new ATOM 358 N CYS A 23 -9.228 -7.728 -18.789 1.00 0.00 N ATOM 359 CA CYS A 23 -9.061 -6.364 -18.300 1.00 0.00 C ATOM 360 C CYS A 23 -8.600 -5.464 -19.436 1.00 0.00 C ATOM 361 O CYS A 23 -9.071 -4.332 -19.532 1.00 0.00 O ATOM 362 CB CYS A 23 -8.019 -6.311 -17.179 1.00 0.00 C ATOM 363 SG CYS A 23 -8.688 -6.958 -15.629 1.00 0.00 S ATOM 0 H CYS A 23 -8.562 -8.400 -18.408 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.021 -6.023 -17.913 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.141 -6.889 -17.468 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.690 -5.282 -17.034 1.00 0.00 H new ATOM 368 N ASN A 24 -7.703 -5.915 -20.288 1.00 0.00 N ATOM 369 CA ASN A 24 -7.219 -5.094 -21.379 1.00 0.00 C ATOM 370 C ASN A 24 -8.349 -4.760 -22.333 1.00 0.00 C ATOM 371 O ASN A 24 -8.310 -3.719 -22.997 1.00 0.00 O ATOM 372 CB ASN A 24 -6.104 -5.820 -22.113 1.00 0.00 C ATOM 373 CG ASN A 24 -5.573 -4.963 -23.251 1.00 0.00 C ATOM 374 OD1 ASN A 24 -5.624 -3.736 -23.181 1.00 0.00 O ATOM 375 ND2 ASN A 24 -5.061 -5.540 -24.303 1.00 0.00 N ATOM 0 H ASN A 24 -7.293 -6.848 -20.246 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.828 -4.161 -20.973 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.297 -6.056 -21.420 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.474 -6.767 -22.505 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.701 -4.973 -25.071 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.020 -6.558 -24.357 1.00 0.00 H new ATOM 382 N GLY A 25 -9.366 -5.630 -22.423 1.00 0.00 N ATOM 383 CA GLY A 25 -10.482 -5.381 -23.315 1.00 0.00 C ATOM 384 C GLY A 25 -11.527 -4.511 -22.639 1.00 0.00 C ATOM 385 O GLY A 25 -12.591 -4.276 -23.213 1.00 0.00 O ATOM 0 H GLY A 25 -9.429 -6.498 -21.892 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.127 -4.892 -24.222 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.930 -6.327 -23.617 1.00 0.00 H new ATOM 389 N CYS A 26 -11.255 -4.095 -21.396 1.00 0.00 N ATOM 390 CA CYS A 26 -12.219 -3.338 -20.628 1.00 0.00 C ATOM 391 C CYS A 26 -12.302 -1.908 -21.066 1.00 0.00 C ATOM 392 O CYS A 26 -13.397 -1.347 -21.072 1.00 0.00 O ATOM 393 CB CYS A 26 -11.894 -3.388 -19.140 1.00 0.00 C ATOM 394 SG CYS A 26 -13.240 -2.568 -18.248 1.00 0.00 S ATOM 0 H CYS A 26 -10.375 -4.275 -20.912 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.187 -3.806 -20.808 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.789 -4.421 -18.807 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.945 -2.891 -18.940 1.00 0.00 H new ATOM 399 N GLY A 27 -11.213 -1.312 -21.542 1.00 0.00 N ATOM 400 CA GLY A 27 -11.230 0.033 -22.046 1.00 0.00 C ATOM 401 C GLY A 27 -10.170 0.885 -21.355 1.00 0.00 C ATOM 402 O GLY A 27 -8.979 0.562 -21.400 1.00 0.00 O ATOM 0 H GLY A 27 -10.298 -1.760 -21.584 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.052 0.025 -23.121 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.215 0.472 -21.889 1.00 0.00 H new ATOM 406 N ASP A 28 -10.595 1.968 -20.700 1.00 0.00 N ATOM 407 CA ASP A 28 -9.663 2.854 -19.987 1.00 0.00 C ATOM 408 C ASP A 28 -9.622 2.468 -18.506 1.00 0.00 C ATOM 409 O ASP A 28 -9.061 3.194 -17.688 1.00 0.00 O ATOM 410 CB ASP A 28 -10.125 4.300 -20.148 1.00 0.00 C ATOM 411 CG ASP A 28 -11.568 4.441 -19.662 1.00 0.00 C ATOM 412 OD1 ASP A 28 -12.170 3.427 -19.345 1.00 0.00 O ATOM 413 OD2 ASP A 28 -12.046 5.562 -19.612 1.00 0.00 O ATOM 0 H ASP A 28 -11.573 2.254 -20.647 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.660 2.752 -20.402 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.474 4.965 -19.580 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -10.053 4.600 -21.193 1.00 0.00 H new ATOM 418 N GLN A 29 -10.188 1.326 -18.167 1.00 0.00 N ATOM 419 CA GLN A 29 -10.183 0.861 -16.774 1.00 0.00 C ATOM 420 C GLN A 29 -9.117 -0.202 -16.597 1.00 0.00 C ATOM 421 O GLN A 29 -9.067 -0.884 -15.579 1.00 0.00 O ATOM 422 CB GLN A 29 -11.542 0.301 -16.385 1.00 0.00 C ATOM 423 CG GLN A 29 -12.636 1.322 -16.724 1.00 0.00 C ATOM 424 CD GLN A 29 -13.005 1.215 -18.199 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.395 0.441 -18.937 1.00 0.00 O ATOM 426 NE2 GLN A 29 -13.971 1.949 -18.675 1.00 0.00 N ATOM 0 H GLN A 29 -10.656 0.701 -18.823 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.965 1.709 -16.125 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.726 -0.634 -16.914 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.561 0.073 -15.319 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.516 1.144 -16.106 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.287 2.330 -16.499 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.475 2.589 -18.061 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.223 1.883 -19.661 1.00 0.00 H new ATOM 435 N VAL A 30 -8.275 -0.356 -17.613 1.00 0.00 N ATOM 436 CA VAL A 30 -7.225 -1.375 -17.568 1.00 0.00 C ATOM 437 C VAL A 30 -6.537 -1.402 -16.222 1.00 0.00 C ATOM 438 O VAL A 30 -6.406 -2.464 -15.608 1.00 0.00 O ATOM 439 CB VAL A 30 -6.171 -1.105 -18.639 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.307 -2.347 -18.857 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.851 -0.714 -19.943 1.00 0.00 C ATOM 0 H VAL A 30 -8.295 0.201 -18.467 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.706 -2.337 -17.746 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.532 -0.287 -18.306 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.560 -2.140 -19.623 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.808 -2.611 -17.925 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.937 -3.176 -19.179 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.095 -0.522 -20.704 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.500 -1.525 -20.272 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.446 0.186 -19.788 1.00 0.00 H new ATOM 451 N ALA A 31 -6.067 -0.243 -15.756 1.00 0.00 N ATOM 452 CA ALA A 31 -5.372 -0.166 -14.498 1.00 0.00 C ATOM 453 C ALA A 31 -6.253 -0.504 -13.329 1.00 0.00 C ATOM 454 O ALA A 31 -5.828 -1.187 -12.400 1.00 0.00 O ATOM 455 CB ALA A 31 -4.671 1.193 -14.323 1.00 0.00 C ATOM 0 H ALA A 31 -6.162 0.649 -16.242 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.596 -0.931 -14.520 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.156 1.216 -13.362 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.947 1.335 -15.126 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.412 1.992 -14.357 1.00 0.00 H new ATOM 461 N ALA A 32 -7.499 -0.017 -13.361 1.00 0.00 N ATOM 462 CA ALA A 32 -8.436 -0.272 -12.295 1.00 0.00 C ATOM 463 C ALA A 32 -8.751 -1.769 -12.251 1.00 0.00 C ATOM 464 O ALA A 32 -8.831 -2.384 -11.194 1.00 0.00 O ATOM 465 CB ALA A 32 -9.735 0.510 -12.572 1.00 0.00 C ATOM 0 H ALA A 32 -7.869 0.555 -14.120 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.009 0.043 -11.343 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.450 0.323 -11.771 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.514 1.576 -12.620 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.160 0.184 -13.521 1.00 0.00 H new ATOM 471 N CYS A 33 -8.926 -2.317 -13.454 1.00 0.00 N ATOM 472 CA CYS A 33 -9.240 -3.739 -13.589 1.00 0.00 C ATOM 473 C CYS A 33 -8.085 -4.607 -13.132 1.00 0.00 C ATOM 474 O CYS A 33 -8.268 -5.701 -12.584 1.00 0.00 O ATOM 475 CB CYS A 33 -9.603 -4.091 -15.030 1.00 0.00 C ATOM 476 SG CYS A 33 -10.258 -5.780 -15.139 1.00 0.00 S ATOM 0 H CYS A 33 -8.857 -1.808 -14.335 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.100 -3.936 -12.949 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.343 -3.385 -15.406 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.722 -3.997 -15.665 1.00 0.00 H new ATOM 481 N GLU A 34 -6.870 -4.098 -13.355 1.00 0.00 N ATOM 482 CA GLU A 34 -5.665 -4.806 -12.982 1.00 0.00 C ATOM 483 C GLU A 34 -5.346 -4.599 -11.535 1.00 0.00 C ATOM 484 O GLU A 34 -4.511 -5.311 -10.978 1.00 0.00 O ATOM 485 CB GLU A 34 -4.483 -4.310 -13.822 1.00 0.00 C ATOM 486 CG GLU A 34 -4.512 -4.948 -15.207 1.00 0.00 C ATOM 487 CD GLU A 34 -3.562 -4.232 -16.145 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.852 -3.355 -15.680 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.546 -4.580 -17.311 1.00 0.00 O ATOM 0 H GLU A 34 -6.706 -3.193 -13.795 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.834 -5.868 -13.162 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.523 -3.225 -13.913 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.546 -4.553 -13.322 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.236 -6.000 -15.134 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.525 -4.911 -15.609 1.00 0.00 H new ATOM 496 N ALA A 35 -5.941 -3.605 -10.889 1.00 0.00 N ATOM 497 CA ALA A 35 -5.643 -3.262 -9.521 1.00 0.00 C ATOM 498 C ALA A 35 -5.615 -4.453 -8.592 1.00 0.00 C ATOM 499 O ALA A 35 -4.589 -4.735 -7.976 1.00 0.00 O ATOM 500 CB ALA A 35 -6.754 -2.334 -8.996 1.00 0.00 C ATOM 0 H ALA A 35 -6.653 -3.011 -11.314 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.655 -2.802 -9.528 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.544 -2.064 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.792 -1.431 -9.606 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.713 -2.849 -9.049 1.00 0.00 H new ATOM 506 N GLU A 36 -6.745 -5.123 -8.475 1.00 0.00 N ATOM 507 CA GLU A 36 -6.834 -6.254 -7.569 1.00 0.00 C ATOM 508 C GLU A 36 -6.661 -7.601 -8.273 1.00 0.00 C ATOM 509 O GLU A 36 -7.408 -8.539 -8.011 1.00 0.00 O ATOM 510 CB GLU A 36 -8.160 -6.217 -6.833 1.00 0.00 C ATOM 511 CG GLU A 36 -8.221 -4.949 -5.969 1.00 0.00 C ATOM 512 CD GLU A 36 -9.581 -4.844 -5.280 1.00 0.00 C ATOM 513 OE1 GLU A 36 -9.827 -3.835 -4.647 1.00 0.00 O ATOM 514 OE2 GLU A 36 -10.355 -5.777 -5.404 1.00 0.00 O ATOM 0 H GLU A 36 -7.602 -4.910 -8.986 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.009 -6.163 -6.863 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.985 -6.227 -7.545 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.268 -7.103 -6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.428 -4.971 -5.222 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.051 -4.069 -6.589 1.00 0.00 H new ATOM 521 N CYS A 37 -5.721 -7.672 -9.207 1.00 0.00 N ATOM 522 CA CYS A 37 -5.517 -8.896 -9.959 1.00 0.00 C ATOM 523 C CYS A 37 -6.827 -9.328 -10.599 1.00 0.00 C ATOM 524 O CYS A 37 -7.158 -10.509 -10.641 1.00 0.00 O ATOM 525 CB CYS A 37 -4.959 -10.013 -9.055 1.00 0.00 C ATOM 526 SG CYS A 37 -3.379 -10.597 -9.676 1.00 0.00 S ATOM 0 H CYS A 37 -5.097 -6.905 -9.457 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.783 -8.707 -10.743 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.841 -9.640 -8.038 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.667 -10.841 -9.011 1.00 0.00 H new ATOM 531 N PHE A 38 -7.568 -8.386 -11.143 1.00 0.00 N ATOM 532 CA PHE A 38 -8.814 -8.703 -11.805 1.00 0.00 C ATOM 533 C PHE A 38 -9.873 -9.098 -10.807 1.00 0.00 C ATOM 534 O PHE A 38 -10.955 -9.532 -11.190 1.00 0.00 O ATOM 535 CB PHE A 38 -8.618 -9.800 -12.883 1.00 0.00 C ATOM 536 CG PHE A 38 -7.155 -9.856 -13.284 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.445 -11.062 -13.203 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.507 -8.701 -13.713 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.098 -11.108 -13.562 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.159 -8.756 -14.070 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.456 -9.956 -13.997 1.00 0.00 C ATOM 0 H PHE A 38 -7.329 -7.395 -11.139 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.157 -7.802 -12.314 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.938 -10.767 -12.496 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.237 -9.585 -13.754 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.942 -11.958 -12.862 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.045 -7.766 -13.769 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.554 -12.039 -13.502 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.657 -7.861 -14.406 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.414 -9.991 -14.278 1.00 0.00 H new ATOM 551 N ARG A 39 -9.575 -8.930 -9.519 1.00 0.00 N ATOM 552 CA ARG A 39 -10.514 -9.245 -8.456 1.00 0.00 C ATOM 553 C ARG A 39 -11.205 -7.952 -8.023 1.00 0.00 C ATOM 554 O ARG A 39 -10.902 -7.385 -6.985 1.00 0.00 O ATOM 555 CB ARG A 39 -9.781 -9.882 -7.267 1.00 0.00 C ATOM 556 CG ARG A 39 -10.795 -10.527 -6.337 1.00 0.00 C ATOM 557 CD ARG A 39 -10.063 -11.196 -5.178 1.00 0.00 C ATOM 558 NE ARG A 39 -9.270 -12.317 -5.669 1.00 0.00 N ATOM 559 CZ ARG A 39 -8.523 -13.044 -4.844 1.00 0.00 C ATOM 560 NH1 ARG A 39 -7.821 -14.042 -5.308 1.00 0.00 N ATOM 561 NH2 ARG A 39 -8.492 -12.760 -3.572 1.00 0.00 N ATOM 0 H ARG A 39 -8.678 -8.573 -9.189 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.255 -9.959 -8.816 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.070 -10.628 -7.621 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.209 -9.125 -6.731 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.488 -9.776 -5.959 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.388 -11.263 -6.881 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.417 -10.473 -4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.782 -11.545 -4.437 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.289 -12.547 -6.663 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.846 -14.264 -6.303 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.248 -14.600 -4.675 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.041 -11.980 -3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.919 -13.318 -2.939 1.00 0.00 H new ATOM 575 N ASN A 40 -12.156 -7.523 -8.843 1.00 0.00 N ATOM 576 CA ASN A 40 -12.910 -6.289 -8.543 1.00 0.00 C ATOM 577 C ASN A 40 -14.212 -6.261 -9.325 1.00 0.00 C ATOM 578 O ASN A 40 -14.451 -7.106 -10.196 1.00 0.00 O ATOM 579 CB ASN A 40 -12.053 -5.066 -8.869 1.00 0.00 C ATOM 580 CG ASN A 40 -11.828 -4.972 -10.361 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.154 -5.896 -11.099 1.00 0.00 O ATOM 582 ND2 ASN A 40 -11.291 -3.898 -10.854 1.00 0.00 N ATOM 0 H ASN A 40 -12.428 -7.992 -9.707 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.154 -6.270 -7.481 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.544 -4.162 -8.510 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.096 -5.135 -8.353 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -11.138 -3.819 -11.859 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.022 -3.133 -10.236 1.00 0.00 H new ATOM 589 N ASP A 41 -15.076 -5.292 -8.988 1.00 0.00 N ATOM 590 CA ASP A 41 -16.366 -5.196 -9.646 1.00 0.00 C ATOM 591 C ASP A 41 -16.170 -4.775 -11.085 1.00 0.00 C ATOM 592 O ASP A 41 -16.950 -5.192 -11.937 1.00 0.00 O ATOM 593 CB ASP A 41 -17.259 -4.194 -8.905 1.00 0.00 C ATOM 594 CG ASP A 41 -17.360 -4.565 -7.433 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.562 -3.664 -6.627 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.230 -5.733 -7.129 1.00 0.00 O ATOM 0 H ASP A 41 -14.901 -4.582 -8.277 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.856 -6.169 -9.629 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.851 -3.188 -9.006 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.253 -4.181 -9.353 1.00 0.00 H new ATOM 601 N VAL A 42 -15.151 -3.985 -11.400 1.00 0.00 N ATOM 602 CA VAL A 42 -14.892 -3.580 -12.763 1.00 0.00 C ATOM 603 C VAL A 42 -14.588 -4.805 -13.606 1.00 0.00 C ATOM 604 O VAL A 42 -15.088 -4.939 -14.722 1.00 0.00 O ATOM 605 CB VAL A 42 -13.732 -2.584 -12.802 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.215 -2.437 -14.223 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.188 -1.221 -12.281 1.00 0.00 C ATOM 0 H VAL A 42 -14.489 -3.613 -10.719 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.774 -3.087 -13.173 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.931 -2.961 -12.166 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.389 -1.725 -14.238 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.867 -3.404 -14.585 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -14.017 -2.076 -14.866 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.353 -0.521 -12.314 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -15.000 -0.847 -12.904 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.536 -1.322 -11.253 1.00 0.00 H new ATOM 617 N TYR A 43 -13.774 -5.717 -13.066 1.00 0.00 N ATOM 618 CA TYR A 43 -13.429 -6.935 -13.775 1.00 0.00 C ATOM 619 C TYR A 43 -14.707 -7.665 -14.126 1.00 0.00 C ATOM 620 O TYR A 43 -14.903 -8.066 -15.273 1.00 0.00 O ATOM 621 CB TYR A 43 -12.549 -7.831 -12.879 1.00 0.00 C ATOM 622 CG TYR A 43 -12.437 -9.210 -13.479 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.132 -10.283 -12.901 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.653 -9.416 -14.614 1.00 0.00 C ATOM 625 CE1 TYR A 43 -13.038 -11.559 -13.460 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.557 -10.696 -15.172 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.250 -11.766 -14.596 1.00 0.00 C ATOM 628 OH TYR A 43 -12.163 -13.024 -15.151 1.00 0.00 O ATOM 0 H TYR A 43 -13.347 -5.628 -12.144 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.875 -6.693 -14.682 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.558 -7.391 -12.772 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.979 -7.894 -11.880 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.740 -10.122 -12.023 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -11.121 -8.589 -15.061 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.573 -12.385 -13.015 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.947 -10.858 -16.048 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.016 -12.946 -16.117 1.00 0.00 H new ATOM 638 N THR A 44 -15.580 -7.829 -13.142 1.00 0.00 N ATOM 639 CA THR A 44 -16.831 -8.509 -13.383 1.00 0.00 C ATOM 640 C THR A 44 -17.619 -7.837 -14.493 1.00 0.00 C ATOM 641 O THR A 44 -18.059 -8.470 -15.436 1.00 0.00 O ATOM 642 CB THR A 44 -17.671 -8.596 -12.106 1.00 0.00 C ATOM 643 OG1 THR A 44 -17.006 -9.445 -11.179 1.00 0.00 O ATOM 644 CG2 THR A 44 -19.063 -9.171 -12.422 1.00 0.00 C ATOM 0 H THR A 44 -15.443 -7.504 -12.185 1.00 0.00 H new ATOM 0 HA THR A 44 -16.592 -9.523 -13.702 1.00 0.00 H new ATOM 0 HB THR A 44 -17.793 -7.599 -11.683 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.534 -9.507 -10.356 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.650 -9.228 -11.505 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.570 -8.524 -13.138 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.956 -10.169 -12.847 1.00 0.00 H new ATOM 652 N ALA A 45 -17.781 -6.517 -14.384 1.00 0.00 N ATOM 653 CA ALA A 45 -18.494 -5.683 -15.350 1.00 0.00 C ATOM 654 C ALA A 45 -17.869 -5.834 -16.724 1.00 0.00 C ATOM 655 O ALA A 45 -18.572 -6.018 -17.716 1.00 0.00 O ATOM 656 CB ALA A 45 -18.340 -4.216 -14.881 1.00 0.00 C ATOM 0 H ALA A 45 -17.408 -5.985 -13.598 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.543 -5.974 -15.411 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.859 -3.556 -15.576 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.770 -4.105 -13.885 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.283 -3.953 -14.851 1.00 0.00 H new ATOM 662 N CYS A 46 -16.525 -5.774 -16.765 1.00 0.00 N ATOM 663 CA CYS A 46 -15.819 -5.918 -18.043 1.00 0.00 C ATOM 664 C CYS A 46 -15.955 -7.345 -18.583 1.00 0.00 C ATOM 665 O CYS A 46 -16.194 -7.561 -19.778 1.00 0.00 O ATOM 666 CB CYS A 46 -14.334 -5.521 -17.900 1.00 0.00 C ATOM 667 SG CYS A 46 -14.245 -3.904 -17.078 1.00 0.00 S ATOM 0 H CYS A 46 -15.925 -5.631 -15.953 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.280 -5.240 -18.762 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.796 -6.271 -17.320 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.859 -5.474 -18.880 1.00 0.00 H new ATOM 672 N HIS A 47 -15.798 -8.314 -17.685 1.00 0.00 N ATOM 673 CA HIS A 47 -15.874 -9.711 -18.067 1.00 0.00 C ATOM 674 C HIS A 47 -17.280 -10.067 -18.506 1.00 0.00 C ATOM 675 O HIS A 47 -17.467 -10.765 -19.500 1.00 0.00 O ATOM 676 CB HIS A 47 -15.451 -10.600 -16.894 1.00 0.00 C ATOM 677 CG HIS A 47 -15.333 -12.024 -17.359 1.00 0.00 C ATOM 678 ND1 HIS A 47 -16.001 -13.064 -16.732 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.629 -12.595 -18.388 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.686 -14.198 -17.383 1.00 0.00 C ATOM 681 NE2 HIS A 47 -14.853 -13.970 -18.402 1.00 0.00 N ATOM 0 H HIS A 47 -15.618 -8.153 -16.694 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.196 -9.878 -18.904 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.498 -10.258 -16.491 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.182 -10.529 -16.088 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -16.619 -12.984 -15.924 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -13.997 -12.060 -19.082 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -16.061 -15.175 -17.114 1.00 0.00 H new ATOM 689 N GLU A 48 -18.270 -9.583 -17.767 1.00 0.00 N ATOM 690 CA GLU A 48 -19.658 -9.853 -18.078 1.00 0.00 C ATOM 691 C GLU A 48 -20.071 -9.141 -19.355 1.00 0.00 C ATOM 692 O GLU A 48 -21.013 -9.557 -20.034 1.00 0.00 O ATOM 693 CB GLU A 48 -20.552 -9.424 -16.919 1.00 0.00 C ATOM 694 CG GLU A 48 -20.162 -10.209 -15.647 1.00 0.00 C ATOM 695 CD GLU A 48 -20.804 -11.593 -15.640 1.00 0.00 C ATOM 696 OE1 GLU A 48 -20.289 -12.451 -14.943 1.00 0.00 O ATOM 697 OE2 GLU A 48 -21.793 -11.779 -16.328 1.00 0.00 O ATOM 0 H GLU A 48 -18.130 -8.998 -16.943 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.773 -10.926 -18.232 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.449 -8.353 -16.744 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.598 -9.607 -17.166 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.078 -10.307 -15.594 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.476 -9.654 -14.763 1.00 0.00 H new ATOM 704 N ALA A 49 -19.391 -8.036 -19.657 1.00 0.00 N ATOM 705 CA ALA A 49 -19.708 -7.236 -20.829 1.00 0.00 C ATOM 706 C ALA A 49 -19.157 -7.884 -22.080 1.00 0.00 C ATOM 707 O ALA A 49 -19.644 -7.640 -23.184 1.00 0.00 O ATOM 708 CB ALA A 49 -19.111 -5.832 -20.679 1.00 0.00 C ATOM 0 H ALA A 49 -18.615 -7.677 -19.101 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.792 -7.166 -20.915 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.352 -5.238 -21.560 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.527 -5.352 -19.793 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.028 -5.906 -20.577 1.00 0.00 H new ATOM 714 N GLN A 50 -18.130 -8.724 -21.908 1.00 0.00 N ATOM 715 CA GLN A 50 -17.524 -9.416 -23.049 1.00 0.00 C ATOM 716 C GLN A 50 -18.195 -10.772 -23.257 1.00 0.00 C ATOM 717 O GLN A 50 -18.357 -11.551 -22.318 1.00 0.00 O ATOM 718 CB GLN A 50 -16.024 -9.577 -22.814 1.00 0.00 C ATOM 719 CG GLN A 50 -15.356 -8.206 -22.837 1.00 0.00 C ATOM 720 CD GLN A 50 -15.433 -7.619 -24.239 1.00 0.00 C ATOM 721 OE1 GLN A 50 -15.079 -8.288 -25.210 1.00 0.00 O ATOM 722 NE2 GLN A 50 -15.876 -6.405 -24.407 1.00 0.00 N ATOM 0 H GLN A 50 -17.707 -8.938 -21.005 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.671 -8.824 -23.953 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.845 -10.064 -21.856 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.591 -10.217 -23.583 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.846 -7.540 -22.127 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -14.315 -8.293 -22.526 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -16.169 -5.853 -23.601 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -15.930 -6.007 -25.345 1.00 0.00 H new ATOM 731 N LYS A 51 -18.547 -11.059 -24.511 1.00 0.00 N ATOM 732 CA LYS A 51 -19.164 -12.336 -24.850 1.00 0.00 C ATOM 733 C LYS A 51 -18.113 -13.443 -24.879 1.00 0.00 C ATOM 734 O LYS A 51 -16.938 -13.124 -24.786 1.00 0.00 O ATOM 735 CB LYS A 51 -19.840 -12.246 -26.214 1.00 0.00 C ATOM 736 CG LYS A 51 -21.014 -11.271 -26.135 1.00 0.00 C ATOM 737 CD LYS A 51 -21.807 -11.308 -27.446 1.00 0.00 C ATOM 738 CE LYS A 51 -20.976 -10.699 -28.580 1.00 0.00 C ATOM 739 NZ LYS A 51 -21.863 -10.384 -29.731 1.00 0.00 N ATOM 0 H LYS A 51 -18.416 -10.428 -25.301 1.00 0.00 H new ATOM 0 HA LYS A 51 -19.910 -12.570 -24.090 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -19.125 -11.911 -26.965 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -20.191 -13.230 -26.524 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -21.662 -11.535 -25.299 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.648 -10.261 -25.949 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -22.073 -12.336 -27.691 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -22.740 -10.756 -27.332 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -20.477 -9.794 -28.234 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -20.196 -11.395 -28.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -21.299 -9.971 -30.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -22.320 -11.256 -30.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -22.591 -9.705 -29.432 1.00 0.00 H new