USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 467 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 56 HIS : no HD1:sc= -1.1 K(o=-3.4,f=-14!) USER MOD Set 1.2: A 57 GLN : amide:sc= -2.33! K(o=-3.4!,f=-2.9) USER MOD Single : A 7 SER OG : rot 42:sc= -0.194 USER MOD Single : A 9 SER OG : rot 150:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.0099) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.288 K(o=-0.29,f=-4.9!) USER MOD Single : A 24 GLN : amide:sc= -1.33! K(o=-1.3!,f=-0.55) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-2.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0858 USER MOD Single : A 41 THR OG1 : rot 59:sc= 1.85 USER MOD Single : A 42 LYS NZ :NH3+ -107:sc= -0.465 (180deg=-2.71!) USER MOD Single : A 43 TYR OH : rot 150:sc= -0.497 USER MOD Single : A 45 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.051) USER MOD Single : A 49 GLN : amide:sc= -1.46 K(o=-1.5,f=-2.9) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 54 HIS : no HD1:sc= 0.239 K(o=0.24,f=-1.4!) USER MOD Single : A 58 GLN : amide:sc=-0.00273 K(o=-0.0027,f=-0.92) USER MOD Single : A 59 MET CE :methyl -179:sc= 0 (180deg=-0.00281) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -6.429 -1.518 -6.664 1.00 0.00 N ATOM 91 CA SER A 7 -4.971 -1.378 -6.779 1.00 0.00 C ATOM 92 C SER A 7 -4.577 0.088 -7.023 1.00 0.00 C ATOM 93 O SER A 7 -3.388 0.409 -7.055 1.00 0.00 O ATOM 94 CB SER A 7 -4.480 -2.263 -7.946 1.00 0.00 C ATOM 95 OG SER A 7 -4.820 -3.616 -7.670 1.00 0.00 O ATOM 0 HA SER A 7 -4.504 -1.696 -5.847 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.938 -1.942 -8.882 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.402 -2.162 -8.068 1.00 0.00 H new ATOM 0 HG SER A 7 -5.723 -3.656 -7.292 1.00 0.00 H new ATOM 101 N GLU A 8 -5.575 0.974 -7.188 1.00 0.00 N ATOM 102 CA GLU A 8 -5.312 2.409 -7.428 1.00 0.00 C ATOM 103 C GLU A 8 -4.774 3.078 -6.156 1.00 0.00 C ATOM 104 O GLU A 8 -3.881 3.918 -6.228 1.00 0.00 O ATOM 105 CB GLU A 8 -6.622 3.106 -7.895 1.00 0.00 C ATOM 106 CG GLU A 8 -6.361 4.578 -8.344 1.00 0.00 C ATOM 107 CD GLU A 8 -7.655 5.262 -8.821 1.00 0.00 C ATOM 108 OE1 GLU A 8 -8.731 4.775 -8.501 1.00 0.00 O ATOM 109 OE2 GLU A 8 -7.545 6.277 -9.487 1.00 0.00 O ATOM 0 H GLU A 8 -6.564 0.727 -7.160 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.557 2.507 -8.208 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.059 2.545 -8.721 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.349 3.096 -7.083 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.935 5.142 -7.514 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.625 4.589 -9.148 1.00 0.00 H new ATOM 116 N SER A 9 -5.339 2.709 -4.994 1.00 0.00 N ATOM 117 CA SER A 9 -4.922 3.292 -3.707 1.00 0.00 C ATOM 118 C SER A 9 -3.437 3.028 -3.437 1.00 0.00 C ATOM 119 O SER A 9 -2.674 3.946 -3.132 1.00 0.00 O ATOM 120 CB SER A 9 -5.759 2.662 -2.586 1.00 0.00 C ATOM 121 OG SER A 9 -5.359 3.200 -1.332 1.00 0.00 O ATOM 0 H SER A 9 -6.082 2.014 -4.919 1.00 0.00 H new ATOM 0 HA SER A 9 -5.077 4.370 -3.744 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.818 2.857 -2.756 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.630 1.580 -2.587 1.00 0.00 H new ATOM 0 HG SER A 9 -6.124 3.205 -0.719 1.00 0.00 H new ATOM 127 N LEU A 10 -3.044 1.753 -3.551 1.00 0.00 N ATOM 128 CA LEU A 10 -1.665 1.334 -3.326 1.00 0.00 C ATOM 129 C LEU A 10 -0.720 2.006 -4.326 1.00 0.00 C ATOM 130 O LEU A 10 0.365 2.460 -3.959 1.00 0.00 O ATOM 131 CB LEU A 10 -1.585 -0.217 -3.507 1.00 0.00 C ATOM 132 CG LEU A 10 -2.751 -0.957 -2.750 1.00 0.00 C ATOM 133 CD1 LEU A 10 -2.574 -2.489 -2.889 1.00 0.00 C ATOM 134 CD2 LEU A 10 -2.793 -0.556 -1.258 1.00 0.00 C ATOM 0 H LEU A 10 -3.674 0.990 -3.801 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.363 1.624 -2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.628 -0.461 -4.568 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.625 -0.577 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.697 -0.660 -3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.382 -2.998 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.597 -2.764 -3.944 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.618 -2.785 -2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.608 -1.083 -0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.848 -0.821 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.952 0.519 -1.175 1.00 0.00 H new ATOM 146 N ARG A 11 -1.144 2.045 -5.602 1.00 0.00 N ATOM 147 CA ARG A 11 -0.323 2.643 -6.659 1.00 0.00 C ATOM 148 C ARG A 11 -0.194 4.155 -6.442 1.00 0.00 C ATOM 149 O ARG A 11 0.911 4.689 -6.388 1.00 0.00 O ATOM 150 CB ARG A 11 -0.965 2.353 -8.046 1.00 0.00 C ATOM 151 CG ARG A 11 -0.040 2.845 -9.208 1.00 0.00 C ATOM 152 CD ARG A 11 -0.671 2.534 -10.582 1.00 0.00 C ATOM 153 NE ARG A 11 -1.926 3.284 -10.736 1.00 0.00 N ATOM 154 CZ ARG A 11 -2.704 3.173 -11.824 1.00 0.00 C ATOM 155 NH1 ARG A 11 -2.362 2.383 -12.809 1.00 0.00 N ATOM 156 NH2 ARG A 11 -3.809 3.863 -11.900 1.00 0.00 N ATOM 0 H ARG A 11 -2.039 1.673 -5.919 1.00 0.00 H new ATOM 0 HA ARG A 11 0.674 2.203 -6.626 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.147 1.283 -8.150 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.933 2.849 -8.113 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.128 3.918 -9.115 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.934 2.362 -9.133 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.023 2.801 -11.379 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.863 1.465 -10.671 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.217 3.913 -9.987 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.497 1.845 -12.754 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.960 2.305 -13.632 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.077 4.482 -11.135 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.405 3.783 -12.724 1.00 0.00 H new ATOM 170 N GLN A 12 -1.351 4.819 -6.318 1.00 0.00 N ATOM 171 CA GLN A 12 -1.433 6.275 -6.116 1.00 0.00 C ATOM 172 C GLN A 12 -0.650 7.037 -7.210 1.00 0.00 C ATOM 173 O GLN A 12 -1.240 7.566 -8.154 1.00 0.00 O ATOM 174 CB GLN A 12 -0.929 6.645 -4.693 1.00 0.00 C ATOM 175 CG GLN A 12 -1.260 8.143 -4.319 1.00 0.00 C ATOM 176 CD GLN A 12 -2.745 8.310 -3.978 1.00 0.00 C ATOM 177 OE1 GLN A 12 -3.531 8.756 -4.815 1.00 0.00 O ATOM 178 NE2 GLN A 12 -3.171 7.974 -2.790 1.00 0.00 N ATOM 0 H GLN A 12 -2.262 4.361 -6.355 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.476 6.579 -6.199 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.387 5.979 -3.962 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.148 6.487 -4.637 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.651 8.452 -3.469 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.999 8.796 -5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.517 7.605 -2.099 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.157 8.081 -2.553 1.00 0.00 H new ATOM 187 N GLY A 13 0.682 7.079 -7.067 1.00 0.00 N ATOM 188 CA GLY A 13 1.566 7.764 -8.018 1.00 0.00 C ATOM 189 C GLY A 13 1.496 9.271 -7.825 1.00 0.00 C ATOM 190 O GLY A 13 1.918 10.041 -8.688 1.00 0.00 O ATOM 0 H GLY A 13 1.175 6.640 -6.290 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.592 7.422 -7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.279 7.509 -9.038 1.00 0.00 H new ATOM 194 N GLY A 14 0.957 9.684 -6.669 1.00 0.00 N ATOM 195 CA GLY A 14 0.821 11.105 -6.322 1.00 0.00 C ATOM 196 C GLY A 14 2.168 11.702 -5.927 1.00 0.00 C ATOM 197 O GLY A 14 2.355 12.918 -5.985 1.00 0.00 O ATOM 0 H GLY A 14 0.606 9.048 -5.953 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.411 11.653 -7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.114 11.216 -5.499 1.00 0.00 H new ATOM 201 N GLY A 15 3.106 10.830 -5.516 1.00 0.00 N ATOM 202 CA GLY A 15 4.465 11.237 -5.094 1.00 0.00 C ATOM 203 C GLY A 15 4.595 11.229 -3.574 1.00 0.00 C ATOM 204 O GLY A 15 5.661 10.912 -3.044 1.00 0.00 O ATOM 0 H GLY A 15 2.947 9.824 -5.466 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.201 10.561 -5.528 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.684 12.234 -5.475 1.00 0.00 H new ATOM 208 N LYS A 16 3.492 11.568 -2.876 1.00 0.00 N ATOM 209 CA LYS A 16 3.454 11.597 -1.396 1.00 0.00 C ATOM 210 C LYS A 16 2.395 10.618 -0.903 1.00 0.00 C ATOM 211 O LYS A 16 1.240 10.673 -1.332 1.00 0.00 O ATOM 212 CB LYS A 16 3.084 13.018 -0.906 1.00 0.00 C ATOM 213 CG LYS A 16 4.111 14.055 -1.446 1.00 0.00 C ATOM 214 CD LYS A 16 3.894 15.461 -0.803 1.00 0.00 C ATOM 215 CE LYS A 16 2.457 15.997 -1.050 1.00 0.00 C ATOM 216 NZ LYS A 16 2.430 17.459 -0.772 1.00 0.00 N ATOM 0 H LYS A 16 2.609 11.828 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 16 4.434 11.321 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.081 13.278 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.069 13.043 0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.123 13.710 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.018 14.131 -2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.080 15.402 0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.619 16.164 -1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.155 15.804 -2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.746 15.478 -0.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.471 17.826 -0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.702 17.629 0.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.098 17.945 -1.404 1.00 0.00 H new ATOM 230 N LEU A 17 2.799 9.722 -0.010 1.00 0.00 N ATOM 231 CA LEU A 17 1.889 8.717 0.540 1.00 0.00 C ATOM 232 C LEU A 17 2.388 8.274 1.914 1.00 0.00 C ATOM 233 O LEU A 17 3.577 8.055 2.107 1.00 0.00 O ATOM 234 CB LEU A 17 1.805 7.506 -0.432 1.00 0.00 C ATOM 235 CG LEU A 17 0.616 6.515 -0.047 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.718 6.929 -0.733 1.00 0.00 C ATOM 237 CD2 LEU A 17 1.000 5.038 -0.405 1.00 0.00 C ATOM 0 H LEU A 17 3.752 9.669 0.351 1.00 0.00 H new ATOM 0 HA LEU A 17 0.892 9.143 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.661 7.867 -1.450 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.750 6.962 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 17 0.459 6.580 1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.506 6.231 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.993 7.935 -0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.591 6.911 -1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.179 4.373 -0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.194 4.962 -1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.895 4.751 0.147 1.00 0.00 H new ATOM 249 N ASN A 18 1.457 8.116 2.849 1.00 0.00 N ATOM 250 CA ASN A 18 1.767 7.685 4.202 1.00 0.00 C ATOM 251 C ASN A 18 0.515 7.076 4.798 1.00 0.00 C ATOM 252 O ASN A 18 -0.569 7.212 4.228 1.00 0.00 O ATOM 253 CB ASN A 18 2.229 8.913 5.030 1.00 0.00 C ATOM 254 CG ASN A 18 1.159 10.012 5.012 1.00 0.00 C ATOM 255 OD1 ASN A 18 0.127 9.871 5.663 1.00 0.00 O ATOM 256 ND2 ASN A 18 1.337 11.093 4.300 1.00 0.00 N ATOM 0 H ASN A 18 0.464 8.284 2.686 1.00 0.00 H new ATOM 0 HA ASN A 18 2.567 6.945 4.206 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.429 8.610 6.058 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.163 9.301 4.624 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.620 11.818 4.285 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.193 11.212 3.759 1.00 0.00 H new ATOM 263 N PHE A 19 0.706 6.361 5.904 1.00 0.00 N ATOM 264 CA PHE A 19 -0.369 5.635 6.615 1.00 0.00 C ATOM 265 C PHE A 19 -1.745 6.310 6.500 1.00 0.00 C ATOM 266 O PHE A 19 -2.713 5.627 6.289 1.00 0.00 O ATOM 267 CB PHE A 19 0.004 5.522 8.127 1.00 0.00 C ATOM 268 CG PHE A 19 0.380 6.926 8.638 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.690 7.408 8.444 1.00 0.00 C ATOM 270 CD2 PHE A 19 -0.573 7.753 9.276 1.00 0.00 C ATOM 271 CE1 PHE A 19 2.047 8.691 8.882 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.209 9.039 9.715 1.00 0.00 C ATOM 273 CZ PHE A 19 1.101 9.506 9.516 1.00 0.00 C ATOM 0 H PHE A 19 1.620 6.262 6.346 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.449 4.656 6.143 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.835 5.123 8.696 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.838 4.833 8.262 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.424 6.785 7.955 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.581 7.397 9.426 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.054 9.052 8.730 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.937 9.668 10.205 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.379 10.494 9.852 1.00 0.00 H new ATOM 283 N ASP A 20 -1.793 7.642 6.618 1.00 0.00 N ATOM 284 CA ASP A 20 -3.072 8.388 6.540 1.00 0.00 C ATOM 285 C ASP A 20 -3.645 8.440 5.115 1.00 0.00 C ATOM 286 O ASP A 20 -4.842 8.298 4.920 1.00 0.00 O ATOM 287 CB ASP A 20 -2.835 9.837 7.057 1.00 0.00 C ATOM 288 CG ASP A 20 -4.164 10.590 7.252 1.00 0.00 C ATOM 289 OD1 ASP A 20 -4.863 10.270 8.202 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.462 11.466 6.455 1.00 0.00 O ATOM 0 H ASP A 20 -0.972 8.229 6.767 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.802 7.863 7.157 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.292 9.803 8.002 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.209 10.379 6.349 1.00 0.00 H new ATOM 295 N GLU A 21 -2.768 8.723 4.156 1.00 0.00 N ATOM 296 CA GLU A 21 -3.173 8.896 2.742 1.00 0.00 C ATOM 297 C GLU A 21 -3.765 7.624 2.138 1.00 0.00 C ATOM 298 O GLU A 21 -4.791 7.663 1.455 1.00 0.00 O ATOM 299 CB GLU A 21 -1.946 9.344 1.898 1.00 0.00 C ATOM 300 CG GLU A 21 -1.338 10.671 2.435 1.00 0.00 C ATOM 301 CD GLU A 21 -2.307 11.849 2.237 1.00 0.00 C ATOM 302 OE1 GLU A 21 -2.772 12.020 1.120 1.00 0.00 O ATOM 303 OE2 GLU A 21 -2.560 12.564 3.193 1.00 0.00 O ATOM 0 H GLU A 21 -1.768 8.840 4.321 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.951 9.659 2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.187 8.562 1.914 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.246 9.475 0.858 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.104 10.564 3.494 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.400 10.878 1.920 1.00 0.00 H new ATOM 310 N LEU A 22 -3.104 6.513 2.388 1.00 0.00 N ATOM 311 CA LEU A 22 -3.585 5.218 1.897 1.00 0.00 C ATOM 312 C LEU A 22 -4.748 4.659 2.730 1.00 0.00 C ATOM 313 O LEU A 22 -5.702 4.138 2.180 1.00 0.00 O ATOM 314 CB LEU A 22 -2.424 4.204 1.888 1.00 0.00 C ATOM 315 CG LEU A 22 -1.711 4.111 3.319 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.179 2.856 4.113 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.153 4.120 3.151 1.00 0.00 C ATOM 0 H LEU A 22 -2.237 6.470 2.924 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.961 5.379 0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.801 3.221 1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.692 4.495 1.134 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.004 4.987 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.674 2.827 5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.257 2.905 4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.935 1.956 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.319 4.056 4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.153 3.267 2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.155 5.043 2.659 1.00 0.00 H new ATOM 329 N ARG A 23 -4.600 4.675 4.077 1.00 0.00 N ATOM 330 CA ARG A 23 -5.616 4.013 4.950 1.00 0.00 C ATOM 331 C ARG A 23 -6.992 4.628 4.783 1.00 0.00 C ATOM 332 O ARG A 23 -7.999 3.920 4.692 1.00 0.00 O ATOM 333 CB ARG A 23 -5.177 3.986 6.464 1.00 0.00 C ATOM 334 CG ARG A 23 -5.254 5.407 7.162 1.00 0.00 C ATOM 335 CD ARG A 23 -6.594 5.673 7.905 1.00 0.00 C ATOM 336 NE ARG A 23 -6.804 7.129 8.032 1.00 0.00 N ATOM 337 CZ ARG A 23 -7.880 7.639 8.641 1.00 0.00 C ATOM 338 NH1 ARG A 23 -8.784 6.840 9.145 1.00 0.00 N ATOM 339 NH2 ARG A 23 -8.030 8.929 8.726 1.00 0.00 N ATOM 0 H ARG A 23 -3.825 5.117 4.572 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.680 2.977 4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.812 3.287 7.007 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.156 3.609 6.533 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.432 5.497 7.872 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.109 6.180 6.407 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.422 5.221 7.358 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.574 5.210 8.892 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.108 7.765 7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.668 5.829 9.073 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.605 7.228 9.610 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.327 9.552 8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.851 9.317 9.191 1.00 0.00 H new ATOM 353 N GLN A 24 -7.034 5.958 4.785 1.00 0.00 N ATOM 354 CA GLN A 24 -8.283 6.696 4.676 1.00 0.00 C ATOM 355 C GLN A 24 -9.069 6.316 3.427 1.00 0.00 C ATOM 356 O GLN A 24 -10.298 6.232 3.458 1.00 0.00 O ATOM 357 CB GLN A 24 -7.958 8.216 4.655 1.00 0.00 C ATOM 358 CG GLN A 24 -7.260 8.651 3.320 1.00 0.00 C ATOM 359 CD GLN A 24 -6.749 10.088 3.397 1.00 0.00 C ATOM 360 OE1 GLN A 24 -6.229 10.620 2.418 1.00 0.00 O ATOM 361 NE2 GLN A 24 -6.881 10.751 4.508 1.00 0.00 N ATOM 0 H GLN A 24 -6.206 6.549 4.862 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.907 6.446 5.534 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.879 8.785 4.784 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.311 8.460 5.498 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.428 7.979 3.108 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.964 8.558 2.493 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.313 10.307 5.319 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.553 11.715 4.569 1.00 0.00 H new ATOM 370 N ASP A 25 -8.342 6.034 2.343 1.00 0.00 N ATOM 371 CA ASP A 25 -8.919 5.614 1.066 1.00 0.00 C ATOM 372 C ASP A 25 -9.470 4.173 1.107 1.00 0.00 C ATOM 373 O ASP A 25 -10.589 3.913 0.676 1.00 0.00 O ATOM 374 CB ASP A 25 -7.803 5.734 -0.011 1.00 0.00 C ATOM 375 CG ASP A 25 -8.374 5.552 -1.423 1.00 0.00 C ATOM 376 OD1 ASP A 25 -8.526 4.419 -1.841 1.00 0.00 O ATOM 377 OD2 ASP A 25 -8.660 6.555 -2.062 1.00 0.00 O ATOM 0 H ASP A 25 -7.324 6.092 2.329 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.769 6.255 0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.322 6.709 0.067 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.034 4.984 0.173 1.00 0.00 H new ATOM 382 N LEU A 26 -8.628 3.256 1.638 1.00 0.00 N ATOM 383 CA LEU A 26 -8.953 1.810 1.714 1.00 0.00 C ATOM 384 C LEU A 26 -10.185 1.562 2.579 1.00 0.00 C ATOM 385 O LEU A 26 -10.957 0.630 2.328 1.00 0.00 O ATOM 386 CB LEU A 26 -7.740 1.020 2.275 1.00 0.00 C ATOM 387 CG LEU A 26 -6.487 1.103 1.331 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.272 0.417 2.011 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.753 0.470 -0.083 1.00 0.00 C ATOM 0 H LEU A 26 -7.713 3.493 2.022 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.175 1.462 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.478 1.411 3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.021 -0.024 2.411 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.271 2.159 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.405 0.477 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.049 0.921 2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.507 -0.629 2.207 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.855 0.555 -0.694 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.016 -0.582 0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.574 0.997 -0.569 1.00 0.00 H new ATOM 401 N LYS A 27 -10.375 2.409 3.580 1.00 0.00 N ATOM 402 CA LYS A 27 -11.536 2.301 4.466 1.00 0.00 C ATOM 403 C LYS A 27 -12.830 2.343 3.620 1.00 0.00 C ATOM 404 O LYS A 27 -13.736 1.529 3.807 1.00 0.00 O ATOM 405 CB LYS A 27 -11.484 3.468 5.478 1.00 0.00 C ATOM 406 CG LYS A 27 -12.672 3.403 6.491 1.00 0.00 C ATOM 407 CD LYS A 27 -12.493 4.454 7.633 1.00 0.00 C ATOM 408 CE LYS A 27 -12.419 5.911 7.089 1.00 0.00 C ATOM 409 NZ LYS A 27 -12.668 6.851 8.221 1.00 0.00 N ATOM 0 H LYS A 27 -9.744 3.179 3.803 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.525 1.359 5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.540 3.438 6.021 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.513 4.417 4.942 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.611 3.585 5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.735 2.403 6.919 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.324 4.372 8.333 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.584 4.230 8.191 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.441 6.101 6.647 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.159 6.060 6.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.622 7.831 7.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.610 6.669 8.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.945 6.709 8.955 1.00 0.00 H new ATOM 423 N GLY A 28 -12.879 3.289 2.671 1.00 0.00 N ATOM 424 CA GLY A 28 -14.036 3.436 1.773 1.00 0.00 C ATOM 425 C GLY A 28 -14.236 2.179 0.919 1.00 0.00 C ATOM 426 O GLY A 28 -15.367 1.797 0.616 1.00 0.00 O ATOM 0 H GLY A 28 -12.132 3.964 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.934 3.627 2.360 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.890 4.300 1.125 1.00 0.00 H new ATOM 430 N LYS A 29 -13.120 1.545 0.525 1.00 0.00 N ATOM 431 CA LYS A 29 -13.143 0.327 -0.314 1.00 0.00 C ATOM 432 C LYS A 29 -13.667 -0.880 0.476 1.00 0.00 C ATOM 433 O LYS A 29 -13.748 -1.993 -0.049 1.00 0.00 O ATOM 434 CB LYS A 29 -11.705 0.032 -0.841 1.00 0.00 C ATOM 435 CG LYS A 29 -11.055 1.270 -1.537 1.00 0.00 C ATOM 436 CD LYS A 29 -11.788 1.633 -2.858 1.00 0.00 C ATOM 437 CE LYS A 29 -11.115 2.828 -3.559 1.00 0.00 C ATOM 438 NZ LYS A 29 -11.857 3.090 -4.818 1.00 0.00 N ATOM 0 H LYS A 29 -12.181 1.856 0.775 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.816 0.499 -1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.075 -0.285 -0.010 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.744 -0.798 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.080 2.124 -0.860 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.006 1.061 -1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.789 0.771 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.830 1.873 -2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.131 3.708 -2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.069 2.607 -3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.424 3.894 -5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.819 2.247 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.848 3.313 -4.597 1.00 0.00 H new ATOM 452 N GLY A 30 -14.059 -0.628 1.719 1.00 0.00 N ATOM 453 CA GLY A 30 -14.628 -1.664 2.586 1.00 0.00 C ATOM 454 C GLY A 30 -13.575 -2.657 3.051 1.00 0.00 C ATOM 455 O GLY A 30 -13.921 -3.763 3.471 1.00 0.00 O ATOM 0 H GLY A 30 -13.994 0.291 2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.093 -1.196 3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.415 -2.194 2.049 1.00 0.00 H new ATOM 459 N HIS A 31 -12.286 -2.277 2.988 1.00 0.00 N ATOM 460 CA HIS A 31 -11.190 -3.156 3.422 1.00 0.00 C ATOM 461 C HIS A 31 -11.254 -3.375 4.927 1.00 0.00 C ATOM 462 O HIS A 31 -11.951 -2.654 5.644 1.00 0.00 O ATOM 463 CB HIS A 31 -9.831 -2.544 3.004 1.00 0.00 C ATOM 464 CG HIS A 31 -9.658 -2.648 1.518 1.00 0.00 C ATOM 465 ND1 HIS A 31 -10.738 -2.742 0.665 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.545 -2.753 0.735 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.262 -2.904 -0.569 1.00 0.00 C ATOM 468 NE2 HIS A 31 -8.923 -2.916 -0.587 1.00 0.00 N ATOM 0 H HIS A 31 -11.980 -1.368 2.641 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.294 -4.127 2.938 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.783 -1.500 3.312 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.018 -3.063 3.511 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.526 -2.715 1.092 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.881 -3.012 -1.448 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.314 -3.022 -1.398 1.00 0.00 H new ATOM 476 N THR A 32 -10.555 -4.427 5.379 1.00 0.00 N ATOM 477 CA THR A 32 -10.554 -4.830 6.795 1.00 0.00 C ATOM 478 C THR A 32 -9.351 -4.242 7.490 1.00 0.00 C ATOM 479 O THR A 32 -8.395 -3.837 6.847 1.00 0.00 O ATOM 480 CB THR A 32 -10.560 -6.372 6.898 1.00 0.00 C ATOM 481 OG1 THR A 32 -9.353 -6.876 6.364 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.753 -6.960 6.104 1.00 0.00 C ATOM 0 H THR A 32 -9.979 -5.018 4.780 1.00 0.00 H new ATOM 0 HA THR A 32 -11.451 -4.452 7.286 1.00 0.00 H new ATOM 0 HB THR A 32 -10.656 -6.658 7.945 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.350 -7.854 6.428 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.744 -8.047 6.186 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.687 -6.573 6.511 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.668 -6.674 5.056 1.00 0.00 H new ATOM 490 N ASP A 33 -9.394 -4.220 8.823 1.00 0.00 N ATOM 491 CA ASP A 33 -8.293 -3.678 9.621 1.00 0.00 C ATOM 492 C ASP A 33 -7.026 -4.492 9.368 1.00 0.00 C ATOM 493 O ASP A 33 -5.934 -3.927 9.262 1.00 0.00 O ATOM 494 CB ASP A 33 -8.676 -3.703 11.115 1.00 0.00 C ATOM 495 CG ASP A 33 -9.909 -2.821 11.365 1.00 0.00 C ATOM 496 OD1 ASP A 33 -9.985 -1.758 10.767 1.00 0.00 O ATOM 497 OD2 ASP A 33 -10.757 -3.221 12.149 1.00 0.00 O ATOM 0 H ASP A 33 -10.179 -4.571 9.372 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.101 -2.645 9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.884 -4.727 11.427 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.839 -3.349 11.718 1.00 0.00 H new ATOM 502 N ALA A 34 -7.181 -5.826 9.266 1.00 0.00 N ATOM 503 CA ALA A 34 -6.031 -6.705 9.016 1.00 0.00 C ATOM 504 C ALA A 34 -5.356 -6.314 7.691 1.00 0.00 C ATOM 505 O ALA A 34 -4.131 -6.257 7.620 1.00 0.00 O ATOM 506 CB ALA A 34 -6.500 -8.175 8.975 1.00 0.00 C ATOM 0 H ALA A 34 -8.076 -6.308 9.352 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.305 -6.593 9.821 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.645 -8.825 8.789 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.955 -8.438 9.930 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.232 -8.301 8.177 1.00 0.00 H new ATOM 512 N GLU A 35 -6.127 -6.114 6.607 1.00 0.00 N ATOM 513 CA GLU A 35 -5.526 -5.776 5.307 1.00 0.00 C ATOM 514 C GLU A 35 -4.933 -4.361 5.354 1.00 0.00 C ATOM 515 O GLU A 35 -3.812 -4.132 4.903 1.00 0.00 O ATOM 516 CB GLU A 35 -6.619 -5.861 4.207 1.00 0.00 C ATOM 517 CG GLU A 35 -7.120 -7.325 4.037 1.00 0.00 C ATOM 518 CD GLU A 35 -8.246 -7.394 2.995 1.00 0.00 C ATOM 519 OE1 GLU A 35 -9.100 -6.523 3.017 1.00 0.00 O ATOM 520 OE2 GLU A 35 -8.240 -8.319 2.194 1.00 0.00 O ATOM 0 H GLU A 35 -7.145 -6.179 6.604 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.725 -6.479 5.080 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.456 -5.214 4.469 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.218 -5.497 3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.293 -7.965 3.729 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.479 -7.706 4.993 1.00 0.00 H new ATOM 527 N ILE A 36 -5.734 -3.411 5.866 1.00 0.00 N ATOM 528 CA ILE A 36 -5.304 -1.997 5.898 1.00 0.00 C ATOM 529 C ILE A 36 -3.970 -1.845 6.669 1.00 0.00 C ATOM 530 O ILE A 36 -3.031 -1.202 6.174 1.00 0.00 O ATOM 531 CB ILE A 36 -6.414 -1.119 6.580 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.711 -1.113 5.685 1.00 0.00 C ATOM 533 CG2 ILE A 36 -5.936 0.369 6.816 1.00 0.00 C ATOM 534 CD1 ILE A 36 -8.934 -0.623 6.475 1.00 0.00 C ATOM 0 H ILE A 36 -6.660 -3.586 6.255 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.151 -1.660 4.873 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.626 -1.560 7.554 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.554 -0.471 4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.899 -2.118 5.307 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.736 0.938 7.289 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.058 0.371 7.462 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.683 0.826 5.859 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.812 -0.631 5.829 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.105 -1.281 7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.755 0.392 6.831 1.00 0.00 H new ATOM 546 N GLU A 37 -3.900 -2.413 7.891 1.00 0.00 N ATOM 547 CA GLU A 37 -2.718 -2.310 8.727 1.00 0.00 C ATOM 548 C GLU A 37 -1.517 -3.008 8.078 1.00 0.00 C ATOM 549 O GLU A 37 -0.390 -2.537 8.159 1.00 0.00 O ATOM 550 CB GLU A 37 -3.000 -2.898 10.131 1.00 0.00 C ATOM 551 CG GLU A 37 -3.133 -4.453 10.110 1.00 0.00 C ATOM 552 CD GLU A 37 -1.778 -5.158 10.294 1.00 0.00 C ATOM 553 OE1 GLU A 37 -1.140 -4.905 11.300 1.00 0.00 O ATOM 554 OE2 GLU A 37 -1.407 -5.942 9.434 1.00 0.00 O ATOM 0 H GLU A 37 -4.661 -2.948 8.310 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.470 -1.254 8.835 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.195 -2.614 10.809 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.918 -2.463 10.526 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.814 -4.768 10.901 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.577 -4.765 9.164 1.00 0.00 H new ATOM 561 N ALA A 38 -1.789 -4.155 7.438 1.00 0.00 N ATOM 562 CA ALA A 38 -0.739 -4.937 6.782 1.00 0.00 C ATOM 563 C ALA A 38 -0.147 -4.175 5.596 1.00 0.00 C ATOM 564 O ALA A 38 1.064 -4.189 5.387 1.00 0.00 O ATOM 565 CB ALA A 38 -1.364 -6.264 6.282 1.00 0.00 C ATOM 0 H ALA A 38 -2.723 -4.557 7.363 1.00 0.00 H new ATOM 0 HA ALA A 38 0.064 -5.130 7.494 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.599 -6.864 5.789 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.769 -6.817 7.129 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.165 -6.046 5.575 1.00 0.00 H new ATOM 571 N ILE A 39 -1.027 -3.584 4.771 1.00 0.00 N ATOM 572 CA ILE A 39 -0.549 -2.901 3.531 1.00 0.00 C ATOM 573 C ILE A 39 0.382 -1.735 3.843 1.00 0.00 C ATOM 574 O ILE A 39 1.438 -1.599 3.222 1.00 0.00 O ATOM 575 CB ILE A 39 -1.815 -2.360 2.683 1.00 0.00 C ATOM 576 CG1 ILE A 39 -2.289 -3.377 1.562 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.546 -0.971 1.995 1.00 0.00 C ATOM 578 CD1 ILE A 39 -2.858 -4.680 2.155 1.00 0.00 C ATOM 0 H ILE A 39 -2.036 -3.557 4.919 1.00 0.00 H new ATOM 0 HA ILE A 39 0.012 -3.633 2.950 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.603 -2.248 3.428 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.048 -2.901 0.941 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.448 -3.614 0.911 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.432 -0.662 1.441 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.316 -0.226 2.757 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.703 -1.062 1.310 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.168 -5.342 1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.092 -5.172 2.754 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.717 -4.448 2.784 1.00 0.00 H new ATOM 590 N PHE A 40 -0.009 -0.892 4.797 1.00 0.00 N ATOM 591 CA PHE A 40 0.810 0.266 5.163 1.00 0.00 C ATOM 592 C PHE A 40 2.090 -0.205 5.807 1.00 0.00 C ATOM 593 O PHE A 40 3.150 0.375 5.612 1.00 0.00 O ATOM 594 CB PHE A 40 0.019 1.284 6.041 1.00 0.00 C ATOM 595 CG PHE A 40 0.392 1.161 7.519 1.00 0.00 C ATOM 596 CD1 PHE A 40 1.466 1.879 8.054 1.00 0.00 C ATOM 597 CD2 PHE A 40 -0.317 0.285 8.314 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.812 1.702 9.390 1.00 0.00 C ATOM 599 CE2 PHE A 40 0.002 0.101 9.649 1.00 0.00 C ATOM 600 CZ PHE A 40 1.079 0.811 10.197 1.00 0.00 C ATOM 0 H PHE A 40 -0.876 -0.985 5.326 1.00 0.00 H new ATOM 0 HA PHE A 40 1.076 0.815 4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.223 2.298 5.697 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.051 1.116 5.920 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.023 2.566 7.434 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.139 -0.270 7.886 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.644 2.249 9.809 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.572 -0.581 10.260 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.346 0.675 11.235 1.00 0.00 H new ATOM 610 N THR A 41 1.947 -1.237 6.665 1.00 0.00 N ATOM 611 CA THR A 41 3.077 -1.740 7.424 1.00 0.00 C ATOM 612 C THR A 41 4.173 -2.260 6.498 1.00 0.00 C ATOM 613 O THR A 41 5.351 -1.942 6.683 1.00 0.00 O ATOM 614 CB THR A 41 2.533 -2.845 8.360 1.00 0.00 C ATOM 615 OG1 THR A 41 1.770 -2.228 9.386 1.00 0.00 O ATOM 616 CG2 THR A 41 3.648 -3.666 9.020 1.00 0.00 C ATOM 0 H THR A 41 1.067 -1.723 6.838 1.00 0.00 H new ATOM 0 HA THR A 41 3.539 -0.947 8.012 1.00 0.00 H new ATOM 0 HB THR A 41 1.934 -3.524 7.753 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.032 -1.722 8.986 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.207 -4.426 9.665 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.249 -4.149 8.250 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.281 -3.008 9.615 1.00 0.00 H new ATOM 624 N LYS A 42 3.777 -3.052 5.502 1.00 0.00 N ATOM 625 CA LYS A 42 4.735 -3.608 4.550 1.00 0.00 C ATOM 626 C LYS A 42 5.293 -2.508 3.655 1.00 0.00 C ATOM 627 O LYS A 42 6.507 -2.448 3.432 1.00 0.00 O ATOM 628 CB LYS A 42 3.988 -4.664 3.701 1.00 0.00 C ATOM 629 CG LYS A 42 3.662 -5.927 4.553 1.00 0.00 C ATOM 630 CD LYS A 42 2.885 -6.974 3.705 1.00 0.00 C ATOM 631 CE LYS A 42 2.589 -8.232 4.554 1.00 0.00 C ATOM 632 NZ LYS A 42 1.764 -7.840 5.730 1.00 0.00 N ATOM 0 H LYS A 42 2.807 -3.321 5.335 1.00 0.00 H new ATOM 0 HA LYS A 42 5.574 -4.064 5.076 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.065 -4.236 3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.598 -4.946 2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.586 -6.368 4.928 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.069 -5.643 5.422 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.952 -6.541 3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.469 -7.248 2.827 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.062 -8.975 3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.521 -8.691 4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.349 -7.869 6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.399 -6.876 5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.967 -8.501 5.831 1.00 0.00 H new ATOM 646 N TYR A 43 4.405 -1.671 3.080 1.00 0.00 N ATOM 647 CA TYR A 43 4.888 -0.644 2.148 1.00 0.00 C ATOM 648 C TYR A 43 5.623 0.441 2.909 1.00 0.00 C ATOM 649 O TYR A 43 6.564 0.988 2.382 1.00 0.00 O ATOM 650 CB TYR A 43 3.703 0.015 1.355 1.00 0.00 C ATOM 651 CG TYR A 43 3.256 -0.841 0.156 1.00 0.00 C ATOM 652 CD1 TYR A 43 2.799 -2.152 0.369 1.00 0.00 C ATOM 653 CD2 TYR A 43 3.293 -0.324 -1.167 1.00 0.00 C ATOM 654 CE1 TYR A 43 2.385 -2.929 -0.714 1.00 0.00 C ATOM 655 CE2 TYR A 43 2.878 -1.117 -2.237 1.00 0.00 C ATOM 656 CZ TYR A 43 2.429 -2.409 -2.009 1.00 0.00 C ATOM 657 OH TYR A 43 2.018 -3.170 -3.066 1.00 0.00 O ATOM 0 H TYR A 43 3.397 -1.685 3.237 1.00 0.00 H new ATOM 0 HA TYR A 43 5.558 -1.132 1.440 1.00 0.00 H new ATOM 0 HB2 TYR A 43 2.858 0.165 2.027 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.008 1.000 1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.768 -2.558 1.369 1.00 0.00 H new ATOM 0 HD2 TYR A 43 3.642 0.682 -1.344 1.00 0.00 H new ATOM 0 HE1 TYR A 43 2.030 -3.936 -0.550 1.00 0.00 H new ATOM 0 HE2 TYR A 43 2.906 -0.725 -3.243 1.00 0.00 H new ATOM 0 HH TYR A 43 1.658 -2.588 -3.767 1.00 0.00 H new ATOM 667 N ASP A 44 5.219 0.723 4.148 1.00 0.00 N ATOM 668 CA ASP A 44 5.850 1.775 4.981 1.00 0.00 C ATOM 669 C ASP A 44 6.569 1.120 6.163 1.00 0.00 C ATOM 670 O ASP A 44 5.919 0.621 7.085 1.00 0.00 O ATOM 671 CB ASP A 44 4.743 2.778 5.475 1.00 0.00 C ATOM 672 CG ASP A 44 3.602 2.911 4.449 1.00 0.00 C ATOM 673 OD1 ASP A 44 3.862 2.751 3.265 1.00 0.00 O ATOM 674 OD2 ASP A 44 2.488 3.154 4.871 1.00 0.00 O ATOM 0 H ASP A 44 4.450 0.238 4.610 1.00 0.00 H new ATOM 0 HA ASP A 44 6.584 2.331 4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.339 2.435 6.427 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.190 3.756 5.652 1.00 0.00 H new ATOM 679 N GLN A 45 7.908 1.070 6.098 1.00 0.00 N ATOM 680 CA GLN A 45 8.684 0.406 7.147 1.00 0.00 C ATOM 681 C GLN A 45 8.455 1.053 8.525 1.00 0.00 C ATOM 682 O GLN A 45 8.142 0.339 9.484 1.00 0.00 O ATOM 683 CB GLN A 45 10.194 0.500 6.775 1.00 0.00 C ATOM 684 CG GLN A 45 10.473 -0.144 5.387 1.00 0.00 C ATOM 685 CD GLN A 45 10.160 -1.644 5.396 1.00 0.00 C ATOM 686 OE1 GLN A 45 11.029 -2.460 5.695 1.00 0.00 O ATOM 687 NE2 GLN A 45 8.954 -2.048 5.097 1.00 0.00 N ATOM 0 H GLN A 45 8.464 1.474 5.344 1.00 0.00 H new ATOM 0 HA GLN A 45 8.361 -0.633 7.214 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.504 1.545 6.763 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.791 -0.000 7.538 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.869 0.351 4.626 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.517 0.010 5.116 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.235 -1.368 4.849 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.731 -3.043 5.111 1.00 0.00 H new ATOM 696 N ASP A 46 8.588 2.399 8.644 1.00 0.00 N ATOM 697 CA ASP A 46 8.369 3.105 9.928 1.00 0.00 C ATOM 698 C ASP A 46 7.034 3.875 9.934 1.00 0.00 C ATOM 699 O ASP A 46 6.686 4.482 10.943 1.00 0.00 O ATOM 700 CB ASP A 46 9.544 4.099 10.108 1.00 0.00 C ATOM 701 CG ASP A 46 10.881 3.343 10.086 1.00 0.00 C ATOM 702 OD1 ASP A 46 10.941 2.261 10.648 1.00 0.00 O ATOM 703 OD2 ASP A 46 11.826 3.857 9.501 1.00 0.00 O ATOM 0 H ASP A 46 8.844 3.012 7.870 1.00 0.00 H new ATOM 0 HA ASP A 46 8.326 2.381 10.742 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.525 4.844 9.313 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.436 4.636 11.051 1.00 0.00 H new ATOM 708 N GLY A 47 6.298 3.854 8.810 1.00 0.00 N ATOM 709 CA GLY A 47 5.006 4.579 8.716 1.00 0.00 C ATOM 710 C GLY A 47 5.110 6.028 9.220 1.00 0.00 C ATOM 711 O GLY A 47 4.126 6.592 9.700 1.00 0.00 O ATOM 0 H GLY A 47 6.564 3.353 7.962 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.668 4.581 7.680 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.251 4.048 9.297 1.00 0.00 H new ATOM 715 N ASP A 48 6.325 6.602 9.139 1.00 0.00 N ATOM 716 CA ASP A 48 6.610 7.985 9.611 1.00 0.00 C ATOM 717 C ASP A 48 7.057 8.901 8.461 1.00 0.00 C ATOM 718 O ASP A 48 7.032 10.125 8.606 1.00 0.00 O ATOM 719 CB ASP A 48 7.734 7.904 10.674 1.00 0.00 C ATOM 720 CG ASP A 48 7.286 7.041 11.860 1.00 0.00 C ATOM 721 OD1 ASP A 48 6.118 7.104 12.212 1.00 0.00 O ATOM 722 OD2 ASP A 48 8.117 6.327 12.398 1.00 0.00 O ATOM 0 H ASP A 48 7.139 6.129 8.747 1.00 0.00 H new ATOM 0 HA ASP A 48 5.698 8.411 10.030 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.635 7.482 10.229 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.989 8.906 11.020 1.00 0.00 H new ATOM 727 N GLN A 49 7.500 8.300 7.338 1.00 0.00 N ATOM 728 CA GLN A 49 8.009 9.050 6.156 1.00 0.00 C ATOM 729 C GLN A 49 7.167 8.733 4.913 1.00 0.00 C ATOM 730 O GLN A 49 6.429 7.748 4.879 1.00 0.00 O ATOM 731 CB GLN A 49 9.528 8.689 5.910 1.00 0.00 C ATOM 732 CG GLN A 49 9.811 7.168 6.121 1.00 0.00 C ATOM 733 CD GLN A 49 8.980 6.302 5.167 1.00 0.00 C ATOM 734 OE1 GLN A 49 8.977 6.534 3.958 1.00 0.00 O ATOM 735 NE2 GLN A 49 8.274 5.309 5.644 1.00 0.00 N ATOM 0 H GLN A 49 7.518 7.287 7.218 1.00 0.00 H new ATOM 0 HA GLN A 49 7.929 10.119 6.352 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.808 8.972 4.895 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.153 9.271 6.587 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.871 6.969 5.964 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.585 6.895 7.152 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.276 5.117 6.646 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.721 4.727 5.014 1.00 0.00 H new ATOM 744 N GLU A 50 7.315 9.583 3.884 1.00 0.00 N ATOM 745 CA GLU A 50 6.627 9.447 2.603 1.00 0.00 C ATOM 746 C GLU A 50 7.295 8.347 1.779 1.00 0.00 C ATOM 747 O GLU A 50 8.502 8.128 1.907 1.00 0.00 O ATOM 748 CB GLU A 50 6.654 10.795 1.830 1.00 0.00 C ATOM 749 CG GLU A 50 8.112 11.286 1.593 1.00 0.00 C ATOM 750 CD GLU A 50 8.114 12.602 0.801 1.00 0.00 C ATOM 751 OE1 GLU A 50 7.351 12.692 -0.147 1.00 0.00 O ATOM 752 OE2 GLU A 50 8.880 13.487 1.147 1.00 0.00 O ATOM 0 H GLU A 50 7.929 10.397 3.926 1.00 0.00 H new ATOM 0 HA GLU A 50 5.586 9.176 2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 50 6.148 10.677 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.102 11.549 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 50 8.614 11.430 2.550 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.674 10.527 1.049 1.00 0.00 H new ATOM 759 N LEU A 51 6.496 7.636 0.968 1.00 0.00 N ATOM 760 CA LEU A 51 7.017 6.523 0.149 1.00 0.00 C ATOM 761 C LEU A 51 7.439 7.013 -1.243 1.00 0.00 C ATOM 762 O LEU A 51 6.649 7.562 -2.011 1.00 0.00 O ATOM 763 CB LEU A 51 5.901 5.423 0.006 1.00 0.00 C ATOM 764 CG LEU A 51 5.876 4.454 1.241 1.00 0.00 C ATOM 765 CD1 LEU A 51 7.098 3.453 1.199 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.817 5.258 2.588 1.00 0.00 C ATOM 0 H LEU A 51 5.496 7.807 0.860 1.00 0.00 H new ATOM 0 HA LEU A 51 7.895 6.106 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.928 5.904 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.072 4.848 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 51 4.967 3.854 1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.057 2.793 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.050 2.858 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.031 4.017 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.801 4.562 3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.694 5.901 2.667 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.915 5.870 2.607 1.00 0.00 H new ATOM 778 N THR A 52 8.740 6.823 -1.503 1.00 0.00 N ATOM 779 CA THR A 52 9.379 7.242 -2.718 1.00 0.00 C ATOM 780 C THR A 52 9.074 6.235 -3.777 1.00 0.00 C ATOM 781 O THR A 52 8.333 5.286 -3.559 1.00 0.00 O ATOM 782 CB THR A 52 10.909 7.392 -2.484 1.00 0.00 C ATOM 783 OG1 THR A 52 11.540 7.746 -3.705 1.00 0.00 O ATOM 784 CG2 THR A 52 11.542 6.082 -1.949 1.00 0.00 C ATOM 0 H THR A 52 9.374 6.363 -0.850 1.00 0.00 H new ATOM 0 HA THR A 52 9.005 8.214 -3.039 1.00 0.00 H new ATOM 0 HB THR A 52 11.056 8.170 -1.735 1.00 0.00 H new ATOM 0 HG1 THR A 52 12.504 7.843 -3.559 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.612 6.229 -1.799 1.00 0.00 H new ATOM 0 HG22 THR A 52 11.076 5.814 -1.001 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.384 5.280 -2.671 1.00 0.00 H new ATOM 792 N GLU A 53 9.640 6.492 -4.928 1.00 0.00 N ATOM 793 CA GLU A 53 9.429 5.658 -6.091 1.00 0.00 C ATOM 794 C GLU A 53 10.007 4.259 -5.875 1.00 0.00 C ATOM 795 O GLU A 53 9.303 3.279 -6.017 1.00 0.00 O ATOM 796 CB GLU A 53 10.058 6.315 -7.340 1.00 0.00 C ATOM 797 CG GLU A 53 9.412 7.706 -7.601 1.00 0.00 C ATOM 798 CD GLU A 53 10.004 8.375 -8.853 1.00 0.00 C ATOM 799 OE1 GLU A 53 10.814 7.754 -9.529 1.00 0.00 O ATOM 800 OE2 GLU A 53 9.625 9.501 -9.121 1.00 0.00 O ATOM 0 H GLU A 53 10.261 7.285 -5.089 1.00 0.00 H new ATOM 0 HA GLU A 53 8.355 5.558 -6.249 1.00 0.00 H new ATOM 0 HB2 GLU A 53 11.133 6.426 -7.198 1.00 0.00 H new ATOM 0 HB3 GLU A 53 9.916 5.672 -8.208 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.335 7.591 -7.723 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.568 8.349 -6.735 1.00 0.00 H new ATOM 807 N HIS A 54 11.311 4.171 -5.607 1.00 0.00 N ATOM 808 CA HIS A 54 11.965 2.848 -5.500 1.00 0.00 C ATOM 809 C HIS A 54 11.240 1.972 -4.470 1.00 0.00 C ATOM 810 O HIS A 54 10.874 0.842 -4.780 1.00 0.00 O ATOM 811 CB HIS A 54 13.442 3.046 -5.086 1.00 0.00 C ATOM 812 CG HIS A 54 14.135 3.943 -6.078 1.00 0.00 C ATOM 813 ND1 HIS A 54 14.117 5.323 -5.957 1.00 0.00 N ATOM 814 CD2 HIS A 54 14.861 3.674 -7.209 1.00 0.00 C ATOM 815 CE1 HIS A 54 14.814 5.831 -6.990 1.00 0.00 C ATOM 816 NE2 HIS A 54 15.290 4.868 -7.784 1.00 0.00 N ATOM 0 H HIS A 54 11.928 4.970 -5.462 1.00 0.00 H new ATOM 0 HA HIS A 54 11.920 2.345 -6.466 1.00 0.00 H new ATOM 0 HB2 HIS A 54 13.494 3.483 -4.089 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.948 2.082 -5.038 1.00 0.00 H new ATOM 0 HD2 HIS A 54 15.069 2.687 -7.595 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.969 6.887 -7.156 1.00 0.00 H new ATOM 0 HE2 HIS A 54 15.848 4.982 -8.630 1.00 0.00 H new ATOM 824 N GLU A 55 10.995 2.490 -3.264 1.00 0.00 N ATOM 825 CA GLU A 55 10.287 1.720 -2.238 1.00 0.00 C ATOM 826 C GLU A 55 8.873 1.363 -2.731 1.00 0.00 C ATOM 827 O GLU A 55 8.457 0.222 -2.643 1.00 0.00 O ATOM 828 CB GLU A 55 10.219 2.572 -0.943 1.00 0.00 C ATOM 829 CG GLU A 55 11.649 2.909 -0.416 1.00 0.00 C ATOM 830 CD GLU A 55 12.400 1.643 0.027 1.00 0.00 C ATOM 831 OE1 GLU A 55 11.840 0.897 0.815 1.00 0.00 O ATOM 832 OE2 GLU A 55 13.517 1.438 -0.427 1.00 0.00 O ATOM 0 H GLU A 55 11.273 3.428 -2.976 1.00 0.00 H new ATOM 0 HA GLU A 55 10.816 0.789 -2.033 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.674 3.495 -1.140 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.664 2.031 -0.177 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.216 3.415 -1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.575 3.601 0.423 1.00 0.00 H new ATOM 839 N HIS A 56 8.149 2.352 -3.262 1.00 0.00 N ATOM 840 CA HIS A 56 6.784 2.127 -3.764 1.00 0.00 C ATOM 841 C HIS A 56 6.748 1.124 -4.947 1.00 0.00 C ATOM 842 O HIS A 56 5.996 0.156 -4.900 1.00 0.00 O ATOM 843 CB HIS A 56 6.180 3.488 -4.197 1.00 0.00 C ATOM 844 CG HIS A 56 4.804 3.298 -4.776 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.551 3.490 -6.122 1.00 0.00 N ATOM 846 CD2 HIS A 56 3.629 2.859 -4.227 1.00 0.00 C ATOM 847 CE1 HIS A 56 3.273 3.162 -6.342 1.00 0.00 C ATOM 848 NE2 HIS A 56 2.664 2.769 -5.216 1.00 0.00 N ATOM 0 H HIS A 56 8.480 3.312 -3.357 1.00 0.00 H new ATOM 0 HA HIS A 56 6.194 1.687 -2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.130 4.159 -3.339 1.00 0.00 H new ATOM 0 HB3 HIS A 56 6.828 3.961 -4.934 1.00 0.00 H new ATOM 0 HD2 HIS A 56 3.478 2.620 -3.185 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.792 3.208 -7.308 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.695 2.468 -5.109 1.00 0.00 H new ATOM 856 N GLN A 57 7.552 1.366 -6.002 1.00 0.00 N ATOM 857 CA GLN A 57 7.564 0.484 -7.186 1.00 0.00 C ATOM 858 C GLN A 57 7.998 -0.951 -6.826 1.00 0.00 C ATOM 859 O GLN A 57 7.449 -1.916 -7.370 1.00 0.00 O ATOM 860 CB GLN A 57 8.484 1.114 -8.295 1.00 0.00 C ATOM 861 CG GLN A 57 7.675 2.050 -9.261 1.00 0.00 C ATOM 862 CD GLN A 57 6.773 3.054 -8.528 1.00 0.00 C ATOM 863 OE1 GLN A 57 5.673 3.356 -8.994 1.00 0.00 O ATOM 864 NE2 GLN A 57 7.179 3.596 -7.431 1.00 0.00 N ATOM 0 H GLN A 57 8.195 2.156 -6.059 1.00 0.00 H new ATOM 0 HA GLN A 57 6.549 0.405 -7.576 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.284 1.684 -7.823 1.00 0.00 H new ATOM 0 HB3 GLN A 57 8.956 0.318 -8.871 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.374 2.596 -9.894 1.00 0.00 H new ATOM 0 HG3 GLN A 57 7.061 1.436 -9.920 1.00 0.00 H new ATOM 0 HE21 GLN A 57 8.090 3.346 -7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 57 6.590 4.275 -6.949 1.00 0.00 H new ATOM 873 N GLN A 58 8.974 -1.094 -5.913 1.00 0.00 N ATOM 874 CA GLN A 58 9.454 -2.430 -5.503 1.00 0.00 C ATOM 875 C GLN A 58 8.295 -3.233 -4.878 1.00 0.00 C ATOM 876 O GLN A 58 8.013 -4.355 -5.312 1.00 0.00 O ATOM 877 CB GLN A 58 10.639 -2.257 -4.494 1.00 0.00 C ATOM 878 CG GLN A 58 11.971 -1.912 -5.239 1.00 0.00 C ATOM 879 CD GLN A 58 13.075 -1.560 -4.234 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.810 -0.899 -3.229 1.00 0.00 O ATOM 881 NE2 GLN A 58 14.297 -1.966 -4.444 1.00 0.00 N ATOM 0 H GLN A 58 9.442 -0.315 -5.449 1.00 0.00 H new ATOM 0 HA GLN A 58 9.813 -2.985 -6.370 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.402 -1.466 -3.783 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.768 -3.174 -3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.283 -2.760 -5.849 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.808 -1.074 -5.917 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.517 -2.513 -5.276 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.033 -1.736 -3.776 1.00 0.00 H new ATOM 890 N MET A 59 7.625 -2.664 -3.861 1.00 0.00 N ATOM 891 CA MET A 59 6.511 -3.338 -3.195 1.00 0.00 C ATOM 892 C MET A 59 5.376 -3.552 -4.179 1.00 0.00 C ATOM 893 O MET A 59 4.677 -4.567 -4.119 1.00 0.00 O ATOM 894 CB MET A 59 6.048 -2.483 -1.992 1.00 0.00 C ATOM 895 CG MET A 59 7.241 -2.213 -1.045 1.00 0.00 C ATOM 896 SD MET A 59 7.760 -3.751 -0.207 1.00 0.00 S ATOM 897 CE MET A 59 9.347 -4.022 -1.046 1.00 0.00 C ATOM 0 H MET A 59 7.840 -1.740 -3.487 1.00 0.00 H new ATOM 0 HA MET A 59 6.831 -4.314 -2.830 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.632 -1.539 -2.345 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.254 -2.999 -1.452 1.00 0.00 H new ATOM 0 HG2 MET A 59 8.076 -1.802 -1.612 1.00 0.00 H new ATOM 0 HG3 MET A 59 6.961 -1.465 -0.303 1.00 0.00 H new ATOM 0 HE1 MET A 59 9.805 -4.937 -0.671 1.00 0.00 H new ATOM 0 HE2 MET A 59 9.180 -4.113 -2.119 1.00 0.00 H new ATOM 0 HE3 MET A 59 10.010 -3.179 -0.852 1.00 0.00 H new ATOM 907 N ARG A 60 5.175 -2.570 -5.078 1.00 0.00 N ATOM 908 CA ARG A 60 4.083 -2.690 -6.042 1.00 0.00 C ATOM 909 C ARG A 60 4.278 -3.941 -6.921 1.00 0.00 C ATOM 910 O ARG A 60 3.344 -4.724 -7.103 1.00 0.00 O ATOM 911 CB ARG A 60 4.082 -1.429 -6.929 1.00 0.00 C ATOM 912 CG ARG A 60 2.818 -1.383 -7.819 1.00 0.00 C ATOM 913 CD ARG A 60 2.853 -0.160 -8.748 1.00 0.00 C ATOM 914 NE ARG A 60 3.949 -0.291 -9.721 1.00 0.00 N ATOM 915 CZ ARG A 60 4.235 0.666 -10.625 1.00 0.00 C ATOM 916 NH1 ARG A 60 3.545 1.777 -10.668 1.00 0.00 N ATOM 917 NH2 ARG A 60 5.212 0.483 -11.469 1.00 0.00 N ATOM 0 H ARG A 60 5.733 -1.720 -5.152 1.00 0.00 H new ATOM 0 HA ARG A 60 3.134 -2.786 -5.514 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.123 -0.538 -6.302 1.00 0.00 H new ATOM 0 HB3 ARG A 60 4.974 -1.419 -7.556 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.751 -2.295 -8.412 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.927 -1.345 -7.192 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.902 -0.065 -9.272 1.00 0.00 H new ATOM 0 HD3 ARG A 60 2.986 0.748 -8.160 1.00 0.00 H new ATOM 0 HE ARG A 60 4.514 -1.140 -9.711 1.00 0.00 H new ATOM 0 HH11 ARG A 60 2.779 1.927 -10.011 1.00 0.00 H new ATOM 0 HH12 ARG A 60 3.773 2.493 -11.358 1.00 0.00 H new ATOM 0 HH21 ARG A 60 5.754 -0.381 -11.442 1.00 0.00 H new ATOM 0 HH22 ARG A 60 5.434 1.203 -12.156 1.00 0.00 H new ATOM 931 N ASP A 61 5.491 -4.113 -7.473 1.00 0.00 N ATOM 932 CA ASP A 61 5.808 -5.248 -8.342 1.00 0.00 C ATOM 933 C ASP A 61 5.668 -6.564 -7.577 1.00 0.00 C ATOM 934 O ASP A 61 5.210 -7.562 -8.120 1.00 0.00 O ATOM 935 CB ASP A 61 7.271 -5.086 -8.835 1.00 0.00 C ATOM 936 CG ASP A 61 7.419 -3.842 -9.724 1.00 0.00 C ATOM 937 OD1 ASP A 61 6.519 -3.586 -10.504 1.00 0.00 O ATOM 938 OD2 ASP A 61 8.434 -3.170 -9.613 1.00 0.00 O ATOM 0 H ASP A 61 6.271 -3.472 -7.328 1.00 0.00 H new ATOM 0 HA ASP A 61 5.118 -5.268 -9.186 1.00 0.00 H new ATOM 0 HB2 ASP A 61 7.940 -5.007 -7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 61 7.571 -5.973 -9.393 1.00 0.00 H new ATOM 943 N ASP A 62 6.051 -6.527 -6.300 1.00 0.00 N ATOM 944 CA ASP A 62 5.966 -7.699 -5.427 1.00 0.00 C ATOM 945 C ASP A 62 4.503 -8.079 -5.256 1.00 0.00 C ATOM 946 O ASP A 62 4.147 -9.250 -5.276 1.00 0.00 O ATOM 947 CB ASP A 62 6.608 -7.387 -4.049 1.00 0.00 C ATOM 948 CG ASP A 62 8.100 -7.057 -4.210 1.00 0.00 C ATOM 949 OD1 ASP A 62 8.743 -7.695 -5.030 1.00 0.00 O ATOM 950 OD2 ASP A 62 8.577 -6.174 -3.513 1.00 0.00 O ATOM 0 H ASP A 62 6.425 -5.694 -5.845 1.00 0.00 H new ATOM 0 HA ASP A 62 6.509 -8.532 -5.874 1.00 0.00 H new ATOM 0 HB2 ASP A 62 6.092 -6.547 -3.583 1.00 0.00 H new ATOM 0 HB3 ASP A 62 6.489 -8.242 -3.384 1.00 0.00 H new ATOM 955 N LEU A 63 3.654 -7.059 -5.090 1.00 0.00 N ATOM 956 CA LEU A 63 2.220 -7.285 -4.899 1.00 0.00 C ATOM 957 C LEU A 63 1.601 -7.990 -6.102 1.00 0.00 C ATOM 958 O LEU A 63 0.915 -8.999 -5.942 1.00 0.00 O ATOM 959 CB LEU A 63 1.505 -5.925 -4.673 1.00 0.00 C ATOM 960 CG LEU A 63 0.081 -6.113 -3.984 1.00 0.00 C ATOM 961 CD1 LEU A 63 0.222 -6.145 -2.433 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.883 -4.970 -4.404 1.00 0.00 C ATOM 0 H LEU A 63 3.933 -6.078 -5.084 1.00 0.00 H new ATOM 0 HA LEU A 63 2.092 -7.926 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.129 -5.285 -4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.382 -5.416 -5.629 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.334 -7.064 -4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.761 -6.274 -1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.866 -6.975 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.660 -5.208 -2.088 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.851 -5.115 -3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.466 -4.011 -4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.010 -4.981 -5.487 1.00 0.00 H new ATOM 974 N GLU A 64 1.856 -7.468 -7.318 1.00 0.00 N ATOM 975 CA GLU A 64 1.301 -8.089 -8.529 1.00 0.00 C ATOM 976 C GLU A 64 1.747 -9.565 -8.613 1.00 0.00 C ATOM 977 O GLU A 64 0.936 -10.450 -8.853 1.00 0.00 O ATOM 978 CB GLU A 64 1.798 -7.296 -9.764 1.00 0.00 C ATOM 979 CG GLU A 64 1.258 -5.835 -9.724 1.00 0.00 C ATOM 980 CD GLU A 64 1.785 -5.030 -10.922 1.00 0.00 C ATOM 981 OE1 GLU A 64 2.959 -5.163 -11.224 1.00 0.00 O ATOM 982 OE2 GLU A 64 1.008 -4.292 -11.509 1.00 0.00 O ATOM 0 H GLU A 64 2.428 -6.640 -7.483 1.00 0.00 H new ATOM 0 HA GLU A 64 0.212 -8.065 -8.499 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.888 -7.287 -9.784 1.00 0.00 H new ATOM 0 HB3 GLU A 64 1.466 -7.788 -10.678 1.00 0.00 H new ATOM 0 HG2 GLU A 64 0.168 -5.844 -9.736 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.562 -5.355 -8.794 1.00 0.00 H new ATOM 989 N LYS A 65 3.042 -9.806 -8.390 1.00 0.00 N ATOM 990 CA LYS A 65 3.612 -11.168 -8.425 1.00 0.00 C ATOM 991 C LYS A 65 2.961 -12.079 -7.358 1.00 0.00 C ATOM 992 O LYS A 65 2.632 -13.235 -7.641 1.00 0.00 O ATOM 993 CB LYS A 65 5.146 -11.075 -8.189 1.00 0.00 C ATOM 994 CG LYS A 65 5.865 -10.435 -9.416 1.00 0.00 C ATOM 995 CD LYS A 65 7.392 -10.301 -9.138 1.00 0.00 C ATOM 996 CE LYS A 65 8.116 -9.654 -10.342 1.00 0.00 C ATOM 997 NZ LYS A 65 9.572 -9.567 -10.044 1.00 0.00 N ATOM 0 H LYS A 65 3.723 -9.076 -8.182 1.00 0.00 H new ATOM 0 HA LYS A 65 3.409 -11.611 -9.400 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.344 -10.481 -7.297 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.550 -12.071 -8.006 1.00 0.00 H new ATOM 0 HG2 LYS A 65 5.702 -11.048 -10.302 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.439 -9.454 -9.625 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.552 -9.697 -8.245 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.817 -11.284 -8.938 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.951 -10.246 -11.242 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.711 -8.660 -10.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.066 -9.133 -10.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.718 -8.986 -9.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.950 -10.522 -9.880 1.00 0.00 H new ATOM 1011 N GLU A 66 2.773 -11.547 -6.141 1.00 0.00 N ATOM 1012 CA GLU A 66 2.151 -12.313 -5.044 1.00 0.00 C ATOM 1013 C GLU A 66 0.677 -12.606 -5.376 1.00 0.00 C ATOM 1014 O GLU A 66 0.227 -13.730 -5.218 1.00 0.00 O ATOM 1015 CB GLU A 66 2.271 -11.511 -3.712 1.00 0.00 C ATOM 1016 CG GLU A 66 3.729 -11.549 -3.153 1.00 0.00 C ATOM 1017 CD GLU A 66 3.880 -10.660 -1.906 1.00 0.00 C ATOM 1018 OE1 GLU A 66 2.881 -10.145 -1.421 1.00 0.00 O ATOM 1019 OE2 GLU A 66 5.003 -10.510 -1.451 1.00 0.00 O ATOM 0 H GLU A 66 3.040 -10.595 -5.890 1.00 0.00 H new ATOM 0 HA GLU A 66 2.669 -13.265 -4.925 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.971 -10.477 -3.880 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.585 -11.926 -2.973 1.00 0.00 H new ATOM 0 HG2 GLU A 66 3.997 -12.576 -2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.424 -11.216 -3.924 1.00 0.00 H new ATOM 1026 N ARG A 67 -0.062 -11.591 -5.842 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.493 -11.758 -6.187 1.00 0.00 C ATOM 1028 C ARG A 67 -1.705 -12.947 -7.161 1.00 0.00 C ATOM 1029 O ARG A 67 -2.594 -13.771 -6.946 1.00 0.00 O ATOM 1030 CB ARG A 67 -2.027 -10.426 -6.811 1.00 0.00 C ATOM 1031 CG ARG A 67 -2.267 -9.331 -5.720 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.634 -7.984 -6.388 1.00 0.00 C ATOM 1033 NE ARG A 67 -3.838 -8.150 -7.215 1.00 0.00 N ATOM 1034 CZ ARG A 67 -4.327 -7.169 -7.990 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -3.743 -5.998 -8.041 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -5.394 -7.389 -8.709 1.00 0.00 N ATOM 0 H ARG A 67 0.298 -10.648 -5.991 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.052 -11.984 -5.279 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.312 -10.056 -7.546 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.959 -10.621 -7.342 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.068 -9.644 -5.050 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.371 -9.211 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.807 -7.225 -5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.805 -7.635 -7.003 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.322 -9.048 -7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.905 -5.822 -7.487 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.126 -5.262 -8.635 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.850 -8.301 -8.679 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.772 -6.649 -9.300 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.878 -13.037 -8.213 1.00 0.00 N ATOM 1051 CA GLU A 68 -0.981 -14.138 -9.195 1.00 0.00 C ATOM 1052 C GLU A 68 -0.701 -15.479 -8.515 1.00 0.00 C ATOM 1053 O GLU A 68 -1.580 -16.343 -8.435 1.00 0.00 O ATOM 1054 CB GLU A 68 0.044 -13.892 -10.331 1.00 0.00 C ATOM 1055 CG GLU A 68 -0.326 -12.602 -11.108 1.00 0.00 C ATOM 1056 CD GLU A 68 0.708 -12.277 -12.202 1.00 0.00 C ATOM 1057 OE1 GLU A 68 1.659 -13.030 -12.360 1.00 0.00 O ATOM 1058 OE2 GLU A 68 0.528 -11.270 -12.867 1.00 0.00 O ATOM 0 H GLU A 68 -0.134 -12.368 -8.409 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.989 -14.167 -9.609 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.047 -13.800 -9.914 1.00 0.00 H new ATOM 0 HB3 GLU A 68 0.058 -14.744 -11.010 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -1.310 -12.721 -11.562 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -0.394 -11.766 -10.412 1.00 0.00 H new