USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 THR OG1 : rot 39:sc= 0.0745 USER MOD Single : A 13 GLN : amide:sc= -0.0332 K(o=-0.033,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.746 K(o=-0.75,f=-1.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 156:sc= -0.108 (180deg=-0.782) USER MOD Single : A 38 LYS NZ :NH3+ -174:sc= 0.883 (180deg=0.854) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N THR A 7 -19.886 6.425 12.711 1.00 0.00 N ATOM 94 CA THR A 7 -21.079 5.644 13.013 1.00 0.00 C ATOM 95 C THR A 7 -20.858 4.165 12.695 1.00 0.00 C ATOM 96 O THR A 7 -21.280 3.293 13.454 1.00 0.00 O ATOM 97 CB THR A 7 -22.282 6.178 12.230 1.00 0.00 C ATOM 98 OG1 THR A 7 -22.522 7.528 12.603 1.00 0.00 O ATOM 99 CG2 THR A 7 -23.515 5.333 12.549 1.00 0.00 C ATOM 0 HA THR A 7 -21.283 5.739 14.079 1.00 0.00 H new ATOM 0 HB THR A 7 -22.075 6.125 11.161 1.00 0.00 H new ATOM 0 HG1 THR A 7 -21.667 7.992 12.722 1.00 0.00 H new ATOM 0 HG21 THR A 7 -24.371 5.713 11.992 1.00 0.00 H new ATOM 0 HG22 THR A 7 -23.329 4.297 12.266 1.00 0.00 H new ATOM 0 HG23 THR A 7 -23.725 5.385 13.617 1.00 0.00 H new ATOM 107 N ALA A 8 -20.193 3.881 11.572 1.00 0.00 N ATOM 108 CA ALA A 8 -19.932 2.496 11.185 1.00 0.00 C ATOM 109 C ALA A 8 -18.748 1.949 11.969 1.00 0.00 C ATOM 110 O ALA A 8 -18.554 0.736 12.055 1.00 0.00 O ATOM 111 CB ALA A 8 -19.642 2.398 9.682 1.00 0.00 C ATOM 0 H ALA A 8 -19.831 4.581 10.925 1.00 0.00 H new ATOM 0 HA ALA A 8 -20.820 1.906 11.410 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -19.450 1.359 9.415 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -20.502 2.764 9.121 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -18.767 3.002 9.440 1.00 0.00 H new ATOM 117 N ASP A 9 -17.961 2.853 12.538 1.00 0.00 N ATOM 118 CA ASP A 9 -16.792 2.443 13.316 1.00 0.00 C ATOM 119 C ASP A 9 -17.222 1.683 14.568 1.00 0.00 C ATOM 120 O ASP A 9 -16.483 0.842 15.079 1.00 0.00 O ATOM 121 CB ASP A 9 -15.936 3.656 13.711 1.00 0.00 C ATOM 122 CG ASP A 9 -15.228 4.214 12.481 1.00 0.00 C ATOM 123 OD1 ASP A 9 -15.225 3.540 11.465 1.00 0.00 O ATOM 124 OD2 ASP A 9 -14.694 5.307 12.576 1.00 0.00 O1- ATOM 0 H ASP A 9 -18.105 3.861 12.479 1.00 0.00 H new ATOM 0 HA ASP A 9 -16.190 1.785 12.689 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -16.565 4.425 14.160 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -15.202 3.365 14.463 1.00 0.00 H new ATOM 129 N ALA A 10 -18.423 1.984 15.057 1.00 0.00 N ATOM 130 CA ALA A 10 -18.935 1.318 16.255 1.00 0.00 C ATOM 131 C ALA A 10 -19.060 -0.190 16.025 1.00 0.00 C ATOM 132 O ALA A 10 -18.816 -0.981 16.936 1.00 0.00 O ATOM 133 CB ALA A 10 -20.294 1.902 16.683 1.00 0.00 C ATOM 0 H ALA A 10 -19.053 2.675 14.650 1.00 0.00 H new ATOM 0 HA ALA A 10 -18.220 1.493 17.059 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -20.647 1.386 17.576 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -20.182 2.965 16.899 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -21.017 1.770 15.878 1.00 0.00 H new ATOM 139 N GLU A 11 -19.438 -0.586 14.810 1.00 0.00 N ATOM 140 CA GLU A 11 -19.582 -2.009 14.500 1.00 0.00 C ATOM 141 C GLU A 11 -18.240 -2.732 14.630 1.00 0.00 C ATOM 142 O GLU A 11 -18.191 -3.876 15.080 1.00 0.00 O ATOM 143 CB GLU A 11 -20.169 -2.219 13.092 1.00 0.00 C ATOM 144 CG GLU A 11 -21.647 -1.814 13.080 1.00 0.00 C ATOM 145 CD GLU A 11 -22.179 -1.829 11.652 1.00 0.00 C ATOM 146 OE1 GLU A 11 -21.371 -1.892 10.740 1.00 0.00 O ATOM 147 OE2 GLU A 11 -23.387 -1.777 11.490 1.00 0.00 O1- ATOM 0 H GLU A 11 -19.647 0.045 14.036 1.00 0.00 H new ATOM 0 HA GLU A 11 -20.278 -2.434 15.223 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -19.614 -1.626 12.365 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -20.066 -3.263 12.797 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -22.226 -2.499 13.700 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -21.764 -0.819 13.510 1.00 0.00 H new ATOM 154 N LEU A 12 -17.155 -2.067 14.236 1.00 0.00 N ATOM 155 CA LEU A 12 -15.831 -2.678 14.326 1.00 0.00 C ATOM 156 C LEU A 12 -15.472 -2.972 15.784 1.00 0.00 C ATOM 157 O LEU A 12 -14.844 -3.988 16.081 1.00 0.00 O ATOM 158 CB LEU A 12 -14.756 -1.779 13.686 1.00 0.00 C ATOM 159 CG LEU A 12 -14.881 -1.827 12.160 1.00 0.00 C ATOM 160 CD1 LEU A 12 -16.272 -1.343 11.730 1.00 0.00 C ATOM 161 CD2 LEU A 12 -13.807 -0.925 11.541 1.00 0.00 C ATOM 0 H LEU A 12 -17.165 -1.120 13.857 1.00 0.00 H new ATOM 0 HA LEU A 12 -15.861 -3.617 13.774 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -14.870 -0.754 14.037 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -13.763 -2.111 13.989 1.00 0.00 H new ATOM 0 HG LEU A 12 -14.744 -2.853 11.818 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -16.351 -1.381 10.644 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -17.034 -1.986 12.172 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -16.421 -0.318 12.069 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -13.890 -0.954 10.455 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -13.947 0.099 11.888 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.820 -1.277 11.839 1.00 0.00 H new ATOM 173 N GLN A 13 -15.874 -2.084 16.691 1.00 0.00 N ATOM 174 CA GLN A 13 -15.583 -2.279 18.111 1.00 0.00 C ATOM 175 C GLN A 13 -16.285 -3.532 18.639 1.00 0.00 C ATOM 176 O GLN A 13 -15.732 -4.253 19.468 1.00 0.00 O ATOM 177 CB GLN A 13 -15.988 -1.048 18.942 1.00 0.00 C ATOM 178 CG GLN A 13 -15.035 0.114 18.643 1.00 0.00 C ATOM 179 CD GLN A 13 -15.551 1.392 19.295 1.00 0.00 C ATOM 180 OE1 GLN A 13 -16.759 1.554 19.477 1.00 0.00 O ATOM 181 NE2 GLN A 13 -14.705 2.316 19.659 1.00 0.00 N ATOM 0 H GLN A 13 -16.395 -1.234 16.474 1.00 0.00 H new ATOM 0 HA GLN A 13 -14.506 -2.412 18.212 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -17.013 -0.760 18.707 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -15.960 -1.289 20.005 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -14.038 -0.118 19.016 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -14.947 0.255 17.566 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -13.705 2.180 19.508 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -15.043 3.174 20.095 1.00 0.00 H new ATOM 190 N ARG A 14 -17.501 -3.787 18.159 1.00 0.00 N ATOM 191 CA ARG A 14 -18.250 -4.962 18.602 1.00 0.00 C ATOM 192 C ARG A 14 -17.488 -6.244 18.257 1.00 0.00 C ATOM 193 O ARG A 14 -17.476 -7.194 19.040 1.00 0.00 O ATOM 194 CB ARG A 14 -19.672 -4.979 17.994 1.00 0.00 C ATOM 195 CG ARG A 14 -20.427 -6.271 18.362 1.00 0.00 C ATOM 196 CD ARG A 14 -20.593 -6.393 19.882 1.00 0.00 C ATOM 197 NE ARG A 14 -21.513 -7.480 20.198 1.00 0.00 N ATOM 198 CZ ARG A 14 -21.704 -7.874 21.453 1.00 0.00 C ATOM 199 NH1 ARG A 14 -22.531 -8.849 21.712 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 -21.063 -7.286 22.427 1.00 0.00 N ATOM 0 H ARG A 14 -17.983 -3.206 17.473 1.00 0.00 H new ATOM 0 HA ARG A 14 -18.357 -4.909 19.685 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -20.232 -4.115 18.351 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -19.606 -4.891 16.910 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -21.406 -6.274 17.884 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -19.884 -7.136 17.981 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -19.625 -6.578 20.348 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.970 -5.456 20.291 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.018 -7.945 19.444 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -23.031 -9.309 20.951 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -22.677 -9.151 22.675 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.416 -6.524 22.225 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.210 -7.589 23.390 1.00 0.00 H new ATOM 214 N LEU A 15 -16.855 -6.270 17.084 1.00 0.00 N ATOM 215 CA LEU A 15 -16.101 -7.447 16.665 1.00 0.00 C ATOM 216 C LEU A 15 -14.939 -7.708 17.624 1.00 0.00 C ATOM 217 O LEU A 15 -14.604 -8.859 17.901 1.00 0.00 O ATOM 218 CB LEU A 15 -15.577 -7.282 15.227 1.00 0.00 C ATOM 219 CG LEU A 15 -16.748 -7.291 14.232 1.00 0.00 C ATOM 220 CD1 LEU A 15 -16.225 -6.903 12.844 1.00 0.00 C ATOM 221 CD2 LEU A 15 -17.399 -8.691 14.170 1.00 0.00 C ATOM 0 H LEU A 15 -16.850 -5.499 16.416 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.774 -8.304 16.688 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -15.023 -6.348 15.139 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -14.883 -8.088 14.990 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.502 -6.576 14.561 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -17.049 -6.907 12.131 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -15.786 -5.906 12.886 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -15.468 -7.620 12.527 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -18.226 -8.677 13.460 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -16.658 -9.423 13.849 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -17.773 -8.962 15.157 1.00 0.00 H new ATOM 233 N LYS A 16 -14.327 -6.637 18.130 1.00 0.00 N ATOM 234 CA LYS A 16 -13.207 -6.783 19.058 1.00 0.00 C ATOM 235 C LYS A 16 -13.651 -7.531 20.317 1.00 0.00 C ATOM 236 O LYS A 16 -12.903 -8.347 20.854 1.00 0.00 O ATOM 237 CB LYS A 16 -12.600 -5.412 19.422 1.00 0.00 C ATOM 238 CG LYS A 16 -11.402 -5.610 20.356 1.00 0.00 C ATOM 239 CD LYS A 16 -10.781 -4.249 20.683 1.00 0.00 C ATOM 240 CE LYS A 16 -9.586 -4.444 21.618 1.00 0.00 C ATOM 241 NZ LYS A 16 -8.977 -3.119 21.925 1.00 0.00 N1+ ATOM 0 H LYS A 16 -14.583 -5.673 17.917 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.432 -7.367 18.562 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.286 -4.891 18.518 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.351 -4.788 19.906 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.720 -6.107 21.273 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.662 -6.256 19.884 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.462 -3.753 19.766 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.522 -3.603 21.153 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.906 -4.932 22.539 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.848 -5.097 21.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.164 -3.249 22.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.658 -2.671 21.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.683 -2.511 22.386 1.00 0.00 H new ATOM 255 N ASN A 17 -14.870 -7.255 20.784 1.00 0.00 N ATOM 256 CA ASN A 17 -15.380 -7.923 21.980 1.00 0.00 C ATOM 257 C ASN A 17 -15.463 -9.433 21.755 1.00 0.00 C ATOM 258 O ASN A 17 -15.211 -10.216 22.671 1.00 0.00 O ATOM 259 CB ASN A 17 -16.757 -7.368 22.389 1.00 0.00 C ATOM 260 CG ASN A 17 -17.140 -7.902 23.764 1.00 0.00 C ATOM 261 OD1 ASN A 17 -16.276 -8.095 24.619 1.00 0.00 O ATOM 262 ND2 ASN A 17 -18.393 -8.156 24.029 1.00 0.00 N ATOM 0 H ASN A 17 -15.512 -6.585 20.360 1.00 0.00 H new ATOM 0 HA ASN A 17 -14.683 -7.725 22.794 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -16.730 -6.278 22.406 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -17.509 -7.656 21.654 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -18.658 -8.515 24.946 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -19.107 -7.995 23.319 1.00 0.00 H new ATOM 269 N GLU A 18 -15.814 -9.840 20.535 1.00 0.00 N ATOM 270 CA GLU A 18 -15.919 -11.262 20.221 1.00 0.00 C ATOM 271 C GLU A 18 -14.558 -11.946 20.360 1.00 0.00 C ATOM 272 O GLU A 18 -14.480 -13.105 20.766 1.00 0.00 O ATOM 273 CB GLU A 18 -16.475 -11.469 18.803 1.00 0.00 C ATOM 274 CG GLU A 18 -17.931 -10.998 18.752 1.00 0.00 C ATOM 275 CD GLU A 18 -18.814 -11.940 19.564 1.00 0.00 C ATOM 276 OE1 GLU A 18 -18.365 -13.036 19.857 1.00 0.00 O ATOM 277 OE2 GLU A 18 -19.926 -11.551 19.881 1.00 0.00 O1- ATOM 0 H GLU A 18 -16.028 -9.214 19.759 1.00 0.00 H new ATOM 0 HA GLU A 18 -16.611 -11.714 20.932 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -15.876 -10.913 18.081 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -16.412 -12.521 18.526 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -18.008 -9.985 19.146 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -18.275 -10.965 17.718 1.00 0.00 H new ATOM 284 N ALA A 19 -13.489 -11.226 20.022 1.00 0.00 N ATOM 285 CA ALA A 19 -12.144 -11.793 20.119 1.00 0.00 C ATOM 286 C ALA A 19 -11.822 -12.158 21.566 1.00 0.00 C ATOM 287 O ALA A 19 -10.978 -13.016 21.824 1.00 0.00 O ATOM 288 CB ALA A 19 -11.092 -10.806 19.590 1.00 0.00 C ATOM 0 H ALA A 19 -13.525 -10.264 19.684 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.117 -12.694 19.507 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.101 -11.252 19.673 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.301 -10.577 18.545 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.127 -9.888 20.176 1.00 0.00 H new ATOM 294 N ALA A 20 -12.501 -11.505 22.507 1.00 0.00 N ATOM 295 CA ALA A 20 -12.270 -11.781 23.925 1.00 0.00 C ATOM 296 C ALA A 20 -12.621 -13.233 24.245 1.00 0.00 C ATOM 297 O ALA A 20 -12.094 -13.812 25.196 1.00 0.00 O ATOM 298 CB ALA A 20 -13.097 -10.839 24.813 1.00 0.00 C ATOM 0 H ALA A 20 -13.205 -10.792 22.319 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.213 -11.611 24.132 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.906 -11.066 25.862 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.816 -9.806 24.609 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -14.157 -10.975 24.600 1.00 0.00 H new ATOM 304 N GLU A 21 -13.512 -13.817 23.447 1.00 0.00 N ATOM 305 CA GLU A 21 -13.916 -15.206 23.661 1.00 0.00 C ATOM 306 C GLU A 21 -12.716 -16.141 23.504 1.00 0.00 C ATOM 307 O GLU A 21 -12.588 -17.121 24.238 1.00 0.00 O ATOM 308 CB GLU A 21 -15.051 -15.612 22.699 1.00 0.00 C ATOM 309 CG GLU A 21 -15.487 -17.049 23.001 1.00 0.00 C ATOM 310 CD GLU A 21 -16.656 -17.436 22.102 1.00 0.00 C ATOM 311 OE1 GLU A 21 -17.069 -16.605 21.309 1.00 0.00 O ATOM 312 OE2 GLU A 21 -17.122 -18.557 22.222 1.00 0.00 O1- ATOM 0 H GLU A 21 -13.963 -13.358 22.656 1.00 0.00 H new ATOM 0 HA GLU A 21 -14.295 -15.294 24.679 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -15.897 -14.933 22.810 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -14.712 -15.533 21.666 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.653 -17.732 22.842 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.777 -17.138 24.048 1.00 0.00 H new ATOM 319 N GLU A 22 -11.839 -15.837 22.548 1.00 0.00 N ATOM 320 CA GLU A 22 -10.658 -16.667 22.321 1.00 0.00 C ATOM 321 C GLU A 22 -9.755 -16.668 23.554 1.00 0.00 C ATOM 322 O GLU A 22 -9.118 -17.673 23.862 1.00 0.00 O ATOM 323 CB GLU A 22 -9.875 -16.182 21.091 1.00 0.00 C ATOM 324 CG GLU A 22 -10.682 -16.481 19.825 1.00 0.00 C ATOM 325 CD GLU A 22 -9.990 -15.874 18.610 1.00 0.00 C ATOM 326 OE1 GLU A 22 -9.065 -15.103 18.805 1.00 0.00 O ATOM 327 OE2 GLU A 22 -10.396 -16.188 17.504 1.00 0.00 O1- ATOM 0 H GLU A 22 -11.922 -15.033 21.926 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.995 -17.687 22.134 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.681 -15.112 21.168 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.906 -16.679 21.044 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.784 -17.558 19.695 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.689 -16.075 19.921 1.00 0.00 H new ATOM 334 N ALA A 23 -9.701 -15.539 24.258 1.00 0.00 N ATOM 335 CA ALA A 23 -8.863 -15.438 25.452 1.00 0.00 C ATOM 336 C ALA A 23 -9.298 -16.456 26.507 1.00 0.00 C ATOM 337 O ALA A 23 -8.469 -16.972 27.253 1.00 0.00 O ATOM 338 CB ALA A 23 -8.905 -14.017 26.047 1.00 0.00 C ATOM 0 H ALA A 23 -10.220 -14.692 24.027 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.838 -15.655 25.151 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.272 -13.975 26.933 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.543 -13.302 25.308 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.930 -13.767 26.321 1.00 0.00 H new ATOM 344 N GLU A 24 -10.599 -16.738 26.569 1.00 0.00 N ATOM 345 CA GLU A 24 -11.125 -17.693 27.547 1.00 0.00 C ATOM 346 C GLU A 24 -10.531 -19.082 27.323 1.00 0.00 C ATOM 347 O GLU A 24 -10.526 -19.917 28.228 1.00 0.00 O ATOM 348 CB GLU A 24 -12.651 -17.771 27.444 1.00 0.00 C ATOM 349 CG GLU A 24 -13.265 -16.455 27.924 1.00 0.00 C ATOM 350 CD GLU A 24 -14.772 -16.470 27.695 1.00 0.00 C ATOM 351 OE1 GLU A 24 -15.240 -17.376 27.026 1.00 0.00 O ATOM 352 OE2 GLU A 24 -15.436 -15.576 28.192 1.00 0.00 O1- ATOM 0 H GLU A 24 -11.304 -16.323 25.960 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.845 -17.345 28.541 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.947 -17.967 26.413 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.024 -18.599 28.046 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.051 -16.309 28.983 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -12.816 -15.618 27.390 1.00 0.00 H new ATOM 359 N LEU A 25 -10.042 -19.326 26.113 1.00 0.00 N ATOM 360 CA LEU A 25 -9.458 -20.623 25.778 1.00 0.00 C ATOM 361 C LEU A 25 -8.224 -20.896 26.636 1.00 0.00 C ATOM 362 O LEU A 25 -7.793 -22.041 26.765 1.00 0.00 O ATOM 363 CB LEU A 25 -9.062 -20.661 24.299 1.00 0.00 C ATOM 364 CG LEU A 25 -10.299 -20.467 23.412 1.00 0.00 C ATOM 365 CD1 LEU A 25 -9.859 -20.405 21.946 1.00 0.00 C ATOM 366 CD2 LEU A 25 -11.286 -21.636 23.608 1.00 0.00 C ATOM 0 H LEU A 25 -10.037 -18.649 25.350 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.206 -21.391 25.974 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.331 -19.880 24.091 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.586 -21.614 24.067 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.798 -19.538 23.689 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.733 -20.267 21.309 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.173 -19.569 21.807 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.357 -21.334 21.677 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.159 -21.486 22.973 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.798 -22.573 23.339 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.599 -21.677 24.651 1.00 0.00 H new ATOM 378 N GLU A 26 -7.655 -19.842 27.211 1.00 0.00 N ATOM 379 CA GLU A 26 -6.464 -19.994 28.044 1.00 0.00 C ATOM 380 C GLU A 26 -6.739 -20.955 29.197 1.00 0.00 C ATOM 381 O GLU A 26 -5.814 -21.490 29.807 1.00 0.00 O ATOM 382 CB GLU A 26 -6.020 -18.635 28.601 1.00 0.00 C ATOM 383 CG GLU A 26 -7.044 -18.128 29.621 1.00 0.00 C ATOM 384 CD GLU A 26 -6.731 -16.683 29.996 1.00 0.00 C ATOM 385 OE1 GLU A 26 -5.783 -16.142 29.452 1.00 0.00 O ATOM 386 OE2 GLU A 26 -7.445 -16.138 30.823 1.00 0.00 O1- ATOM 0 H GLU A 26 -7.993 -18.884 27.119 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.666 -20.401 27.424 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.041 -18.728 29.071 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.917 -17.916 27.789 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -8.049 -18.195 29.205 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.025 -18.756 30.511 1.00 0.00 H new ATOM 393 N ARG A 27 -8.018 -21.169 29.490 1.00 0.00 N ATOM 394 CA ARG A 27 -8.398 -22.072 30.574 1.00 0.00 C ATOM 395 C ARG A 27 -7.916 -23.492 30.280 1.00 0.00 C ATOM 396 O ARG A 27 -7.513 -24.217 31.189 1.00 0.00 O ATOM 397 CB ARG A 27 -9.921 -22.061 30.792 1.00 0.00 C ATOM 398 CG ARG A 27 -10.343 -20.704 31.363 1.00 0.00 C ATOM 399 CD ARG A 27 -11.869 -20.624 31.405 1.00 0.00 C ATOM 400 NE ARG A 27 -12.412 -20.610 30.050 1.00 0.00 N ATOM 401 CZ ARG A 27 -13.724 -20.627 29.836 1.00 0.00 C ATOM 402 NH1 ARG A 27 -14.184 -20.613 28.615 1.00 0.00 N1+ ATOM 403 NH2 ARG A 27 -14.550 -20.661 30.845 1.00 0.00 N ATOM 0 H ARG A 27 -8.801 -20.736 29.000 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.920 -21.721 31.489 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.436 -22.247 29.849 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -10.208 -22.861 31.475 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.933 -20.575 32.365 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.942 -19.898 30.749 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -12.270 -21.475 31.956 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.179 -19.725 31.938 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.774 -20.587 29.254 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.537 -20.589 27.827 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.190 -20.626 28.449 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.189 -20.675 31.799 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.556 -20.674 30.680 1.00 0.00 H new ATOM 417 N LEU A 28 -7.955 -23.888 29.008 1.00 0.00 N ATOM 418 CA LEU A 28 -7.512 -25.226 28.623 1.00 0.00 C ATOM 419 C LEU A 28 -6.019 -25.398 28.912 1.00 0.00 C ATOM 420 O LEU A 28 -5.576 -26.485 29.282 1.00 0.00 O ATOM 421 CB LEU A 28 -7.799 -25.492 27.134 1.00 0.00 C ATOM 422 CG LEU A 28 -9.313 -25.580 26.895 1.00 0.00 C ATOM 423 CD1 LEU A 28 -9.577 -25.619 25.386 1.00 0.00 C ATOM 424 CD2 LEU A 28 -9.896 -26.847 27.558 1.00 0.00 C ATOM 0 H LEU A 28 -8.285 -23.309 28.236 1.00 0.00 H new ATOM 0 HA LEU A 28 -8.071 -25.951 29.215 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.373 -24.694 26.526 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.320 -26.420 26.824 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.795 -24.708 27.337 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.650 -25.682 25.206 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.184 -24.713 24.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.085 -26.490 24.953 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.970 -26.891 27.377 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.420 -27.731 27.134 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.710 -26.814 28.631 1.00 0.00 H new ATOM 436 N LYS A 29 -5.247 -24.326 28.736 1.00 0.00 N ATOM 437 CA LYS A 29 -3.807 -24.387 28.976 1.00 0.00 C ATOM 438 C LYS A 29 -3.508 -24.659 30.449 1.00 0.00 C ATOM 439 O LYS A 29 -2.458 -25.203 30.785 1.00 0.00 O ATOM 440 CB LYS A 29 -3.134 -23.076 28.551 1.00 0.00 C ATOM 441 CG LYS A 29 -3.204 -22.932 27.030 1.00 0.00 C ATOM 442 CD LYS A 29 -2.534 -21.623 26.610 1.00 0.00 C ATOM 443 CE LYS A 29 -2.599 -21.480 25.088 1.00 0.00 C ATOM 444 NZ LYS A 29 -1.954 -20.199 24.683 1.00 0.00 N1+ ATOM 0 H LYS A 29 -5.590 -23.415 28.432 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.407 -25.207 28.379 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.628 -22.230 29.029 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.095 -23.066 28.880 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.709 -23.776 26.551 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.243 -22.943 26.700 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.032 -20.778 27.087 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.496 -21.611 26.943 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.095 -22.320 24.611 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.636 -21.499 24.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.997 -20.100 23.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.454 -19.403 25.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.960 -20.199 24.989 1.00 0.00 H new ATOM 458 N SER A 30 -4.429 -24.273 31.327 1.00 0.00 N ATOM 459 CA SER A 30 -4.236 -24.483 32.759 1.00 0.00 C ATOM 460 C SER A 30 -4.141 -25.974 33.078 1.00 0.00 C ATOM 461 O SER A 30 -3.533 -26.365 34.075 1.00 0.00 O ATOM 462 CB SER A 30 -5.385 -23.857 33.556 1.00 0.00 C ATOM 463 OG SER A 30 -5.369 -22.446 33.369 1.00 0.00 O ATOM 0 H SER A 30 -5.307 -23.818 31.077 1.00 0.00 H new ATOM 0 HA SER A 30 -3.302 -24.000 33.046 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.339 -24.269 33.227 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.283 -24.097 34.614 1.00 0.00 H new ATOM 0 HG SER A 30 -6.103 -22.041 33.876 1.00 0.00 H new ATOM 469 N GLU A 31 -4.750 -26.801 32.233 1.00 0.00 N ATOM 470 CA GLU A 31 -4.729 -28.245 32.446 1.00 0.00 C ATOM 471 C GLU A 31 -3.300 -28.788 32.402 1.00 0.00 C ATOM 472 O GLU A 31 -2.960 -29.708 33.147 1.00 0.00 O ATOM 473 CB GLU A 31 -5.601 -28.966 31.405 1.00 0.00 C ATOM 474 CG GLU A 31 -7.075 -28.663 31.678 1.00 0.00 C ATOM 475 CD GLU A 31 -7.941 -29.241 30.564 1.00 0.00 C ATOM 476 OE1 GLU A 31 -7.383 -29.648 29.557 1.00 0.00 O ATOM 477 OE2 GLU A 31 -9.148 -29.268 30.731 1.00 0.00 O1- ATOM 0 H GLU A 31 -5.259 -26.500 31.402 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.140 -28.437 33.437 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.332 -28.640 30.400 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.425 -30.041 31.449 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.371 -29.088 32.637 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.227 -27.586 31.746 1.00 0.00 H new ATOM 566 N LYS A 37 3.161 -26.252 23.487 1.00 0.00 N ATOM 567 CA LYS A 37 2.163 -25.503 22.725 1.00 0.00 C ATOM 568 C LYS A 37 2.720 -24.149 22.289 1.00 0.00 C ATOM 569 O LYS A 37 2.269 -23.579 21.295 1.00 0.00 O ATOM 570 CB LYS A 37 0.896 -25.291 23.570 1.00 0.00 C ATOM 571 CG LYS A 37 0.211 -26.639 23.860 1.00 0.00 C ATOM 572 CD LYS A 37 -0.667 -27.063 22.674 1.00 0.00 C ATOM 573 CE LYS A 37 -1.429 -28.338 23.039 1.00 0.00 C ATOM 574 NZ LYS A 37 -2.329 -28.065 24.195 1.00 0.00 N1+ ATOM 0 HA LYS A 37 1.911 -26.082 21.837 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.155 -24.799 24.507 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.206 -24.631 23.043 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.965 -27.402 24.053 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.398 -26.558 24.760 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.367 -26.267 22.422 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.049 -27.235 21.793 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.011 -28.684 22.185 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.728 -29.134 23.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.113 -28.749 24.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.792 -28.155 25.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.711 -27.101 24.118 1.00 0.00 H new ATOM 588 N LYS A 38 3.695 -23.635 23.033 1.00 0.00 N ATOM 589 CA LYS A 38 4.290 -22.342 22.693 1.00 0.00 C ATOM 590 C LYS A 38 4.932 -22.401 21.304 1.00 0.00 C ATOM 591 O LYS A 38 4.844 -21.444 20.535 1.00 0.00 O ATOM 592 CB LYS A 38 5.318 -21.905 23.766 1.00 0.00 C ATOM 593 CG LYS A 38 5.988 -20.566 23.396 1.00 0.00 C ATOM 594 CD LYS A 38 4.969 -19.420 23.415 1.00 0.00 C ATOM 595 CE LYS A 38 5.705 -18.087 23.292 1.00 0.00 C ATOM 596 NZ LYS A 38 4.718 -16.971 23.303 1.00 0.00 N1+ ATOM 0 H LYS A 38 4.086 -24.083 23.862 1.00 0.00 H new ATOM 0 HA LYS A 38 3.498 -21.593 22.672 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.820 -21.809 24.731 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.080 -22.676 23.876 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.795 -20.352 24.097 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.438 -20.641 22.406 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.261 -19.534 22.594 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.392 -19.446 24.340 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.410 -17.971 24.115 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.286 -18.064 22.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.208 -16.073 23.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.002 -17.133 22.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.254 -16.927 24.233 1.00 0.00 H new ATOM 610 N GLU A 39 5.577 -23.523 20.986 1.00 0.00 N ATOM 611 CA GLU A 39 6.221 -23.678 19.684 1.00 0.00 C ATOM 612 C GLU A 39 5.185 -23.679 18.562 1.00 0.00 C ATOM 613 O GLU A 39 5.481 -23.291 17.432 1.00 0.00 O ATOM 614 CB GLU A 39 7.040 -24.975 19.634 1.00 0.00 C ATOM 615 CG GLU A 39 8.254 -24.848 20.556 1.00 0.00 C ATOM 616 CD GLU A 39 8.999 -26.176 20.625 1.00 0.00 C ATOM 617 OE1 GLU A 39 8.462 -27.160 20.142 1.00 0.00 O ATOM 618 OE2 GLU A 39 10.096 -26.190 21.159 1.00 0.00 O1- ATOM 0 H GLU A 39 5.667 -24.329 21.605 1.00 0.00 H new ATOM 0 HA GLU A 39 6.892 -22.831 19.542 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.423 -25.819 19.942 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.365 -25.173 18.613 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.920 -24.067 20.188 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.933 -24.550 21.554 1.00 0.00 H new ATOM 625 N ALA A 40 3.970 -24.125 18.875 1.00 0.00 N ATOM 626 CA ALA A 40 2.905 -24.178 17.872 1.00 0.00 C ATOM 627 C ALA A 40 2.586 -22.780 17.348 1.00 0.00 C ATOM 628 O ALA A 40 2.097 -22.629 16.227 1.00 0.00 O ATOM 629 CB ALA A 40 1.633 -24.816 18.450 1.00 0.00 C ATOM 0 H ALA A 40 3.699 -24.451 19.803 1.00 0.00 H new ATOM 0 HA ALA A 40 3.261 -24.795 17.047 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.859 -24.842 17.683 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.853 -25.832 18.779 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.284 -24.227 19.298 1.00 0.00 H new ATOM 635 N GLU A 41 2.861 -21.760 18.157 1.00 0.00 N ATOM 636 CA GLU A 41 2.592 -20.386 17.744 1.00 0.00 C ATOM 637 C GLU A 41 3.422 -20.022 16.514 1.00 0.00 C ATOM 638 O GLU A 41 2.962 -19.282 15.647 1.00 0.00 O ATOM 639 CB GLU A 41 2.876 -19.399 18.888 1.00 0.00 C ATOM 640 CG GLU A 41 1.829 -19.584 19.989 1.00 0.00 C ATOM 641 CD GLU A 41 2.135 -18.654 21.160 1.00 0.00 C ATOM 642 OE1 GLU A 41 3.183 -18.031 21.135 1.00 0.00 O ATOM 643 OE2 GLU A 41 1.317 -18.581 22.060 1.00 0.00 O1- ATOM 0 H GLU A 41 3.264 -21.856 19.089 1.00 0.00 H new ATOM 0 HA GLU A 41 1.535 -20.315 17.487 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.875 -19.567 19.289 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.851 -18.375 18.515 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.834 -19.373 19.596 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.824 -20.620 20.328 1.00 0.00 H new ATOM 650 N ARG A 42 4.646 -20.544 16.441 1.00 0.00 N ATOM 651 CA ARG A 42 5.516 -20.254 15.302 1.00 0.00 C ATOM 652 C ARG A 42 4.884 -20.754 13.998 1.00 0.00 C ATOM 653 O ARG A 42 4.994 -20.102 12.961 1.00 0.00 O ATOM 654 CB ARG A 42 6.913 -20.874 15.493 1.00 0.00 C ATOM 655 CG ARG A 42 7.794 -20.516 14.295 1.00 0.00 C ATOM 656 CD ARG A 42 9.225 -20.989 14.554 1.00 0.00 C ATOM 657 NE ARG A 42 9.817 -20.232 15.651 1.00 0.00 N ATOM 658 CZ ARG A 42 11.035 -20.515 16.103 1.00 0.00 C ATOM 659 NH1 ARG A 42 11.542 -19.826 17.087 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 11.722 -21.482 15.561 1.00 0.00 N ATOM 0 H ARG A 42 5.053 -21.160 17.145 1.00 0.00 H new ATOM 0 HA ARG A 42 5.633 -19.172 15.241 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.364 -20.505 16.414 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.833 -21.957 15.589 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.404 -20.983 13.391 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.780 -19.439 14.129 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.226 -22.052 14.794 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.825 -20.866 13.652 1.00 0.00 H new ATOM 0 HE ARG A 42 9.288 -19.472 16.079 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.004 -19.070 17.510 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.476 -20.043 17.434 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.325 -22.020 14.791 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.656 -21.700 15.907 1.00 0.00 H new ATOM 674 N LYS A 43 4.231 -21.915 14.055 1.00 0.00 N ATOM 675 CA LYS A 43 3.599 -22.487 12.865 1.00 0.00 C ATOM 676 C LYS A 43 2.411 -21.640 12.413 1.00 0.00 C ATOM 677 O LYS A 43 2.015 -21.686 11.247 1.00 0.00 O ATOM 678 CB LYS A 43 3.127 -23.917 13.148 1.00 0.00 C ATOM 679 CG LYS A 43 4.342 -24.823 13.360 1.00 0.00 C ATOM 680 CD LYS A 43 3.871 -26.251 13.643 1.00 0.00 C ATOM 681 CE LYS A 43 5.086 -27.157 13.851 1.00 0.00 C ATOM 682 NZ LYS A 43 4.626 -28.546 14.136 1.00 0.00 N1+ ATOM 0 H LYS A 43 4.126 -22.473 14.902 1.00 0.00 H new ATOM 0 HA LYS A 43 4.342 -22.501 12.068 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.490 -23.933 14.032 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.527 -24.285 12.316 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.979 -24.807 12.476 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.942 -24.455 14.192 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.236 -26.267 14.529 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.268 -26.618 12.812 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.717 -27.147 12.963 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.692 -26.786 14.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.451 -29.163 14.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.040 -28.548 14.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.065 -28.897 13.334 1.00 0.00 H new ATOM 696 N ALA A 44 1.838 -20.876 13.337 1.00 0.00 N ATOM 697 CA ALA A 44 0.686 -20.034 13.009 1.00 0.00 C ATOM 698 C ALA A 44 1.052 -19.004 11.943 1.00 0.00 C ATOM 699 O ALA A 44 0.188 -18.518 11.214 1.00 0.00 O ATOM 700 CB ALA A 44 0.154 -19.317 14.258 1.00 0.00 C ATOM 0 H ALA A 44 2.145 -20.820 14.308 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.096 -20.685 12.619 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.701 -18.699 13.986 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.153 -20.056 14.998 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.938 -18.687 14.678 1.00 0.00 H new ATOM 706 N LEU A 45 2.338 -18.672 11.856 1.00 0.00 N ATOM 707 CA LEU A 45 2.801 -17.697 10.872 1.00 0.00 C ATOM 708 C LEU A 45 2.925 -18.348 9.498 1.00 0.00 C ATOM 709 O LEU A 45 3.089 -17.662 8.488 1.00 0.00 O ATOM 710 CB LEU A 45 4.162 -17.130 11.289 1.00 0.00 C ATOM 711 CG LEU A 45 4.053 -16.449 12.660 1.00 0.00 C ATOM 712 CD1 LEU A 45 5.442 -15.964 13.088 1.00 0.00 C ATOM 713 CD2 LEU A 45 3.087 -15.251 12.584 1.00 0.00 C ATOM 0 H LEU A 45 3.072 -19.060 12.449 1.00 0.00 H new ATOM 0 HA LEU A 45 2.072 -16.888 10.822 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.901 -17.930 11.330 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.509 -16.413 10.545 1.00 0.00 H new ATOM 0 HG LEU A 45 3.668 -17.163 13.388 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.374 -15.479 14.062 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.120 -16.815 13.153 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.821 -15.253 12.354 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.018 -14.776 13.563 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.459 -14.530 11.856 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.100 -15.598 12.279 1.00 0.00 H new ATOM 725 N GLU A 46 2.846 -19.674 9.467 1.00 0.00 N ATOM 726 CA GLU A 46 2.953 -20.406 8.208 1.00 0.00 C ATOM 727 C GLU A 46 1.810 -20.021 7.266 1.00 0.00 C ATOM 728 O GLU A 46 2.010 -19.903 6.056 1.00 0.00 O ATOM 729 CB GLU A 46 2.971 -21.929 8.445 1.00 0.00 C ATOM 730 CG GLU A 46 3.142 -22.655 7.106 1.00 0.00 C ATOM 731 CD GLU A 46 3.237 -24.160 7.339 1.00 0.00 C ATOM 732 OE1 GLU A 46 3.168 -24.566 8.487 1.00 0.00 O ATOM 733 OE2 GLU A 46 3.379 -24.882 6.367 1.00 0.00 O1- ATOM 0 H GLU A 46 2.710 -20.260 10.290 1.00 0.00 H new ATOM 0 HA GLU A 46 3.898 -20.131 7.740 1.00 0.00 H new ATOM 0 HB2 GLU A 46 3.785 -22.193 9.120 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.044 -22.244 8.925 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.299 -22.432 6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.040 -22.299 6.602 1.00 0.00 H new