USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 100:sc= -4.41 USER MOD Single : A 28 LYS NZ :NH3+ -144:sc= 0.215 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -5:sc= 0.336 USER MOD Single : A 35 ASN : amide:sc= -2.46 K(o=-2.5,f=-3.4!) USER MOD Single : A 36 SER OG : rot 81:sc= 0.308 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 146:sc= -5.85! (180deg=-8.09!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -17.4! C(o=-17!,f=-18!) USER MOD Single : A 49 MET CE :methyl 146:sc= -2.43 (180deg=-5.93!) USER MOD Single : A 56 ASN : amide:sc= -1.83 K(o=-1.8,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 4.138 12.722 1.493 1.00 0.00 N ATOM 67 CA LEU A 8 3.093 11.746 1.233 1.00 0.00 C ATOM 68 C LEU A 8 1.729 12.436 1.298 1.00 0.00 C ATOM 69 O LEU A 8 1.639 13.609 1.657 1.00 0.00 O ATOM 70 CB LEU A 8 3.225 10.554 2.184 1.00 0.00 C ATOM 71 CG LEU A 8 3.254 9.172 1.527 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.595 8.924 0.832 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.923 8.076 2.541 1.00 0.00 C ATOM 0 HA LEU A 8 3.196 11.336 0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.139 10.678 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.393 10.582 2.888 1.00 0.00 H new ATOM 0 HG LEU A 8 2.482 9.143 0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.590 7.935 0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.751 9.680 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.400 8.980 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.950 7.104 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.655 8.094 3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.927 8.247 2.950 1.00 0.00 H new ATOM 85 N ASP A 9 0.701 11.678 0.945 1.00 0.00 N ATOM 86 CA ASP A 9 -0.654 12.202 0.958 1.00 0.00 C ATOM 87 C ASP A 9 -1.612 11.115 1.451 1.00 0.00 C ATOM 88 O ASP A 9 -1.793 10.095 0.787 1.00 0.00 O ATOM 89 CB ASP A 9 -1.096 12.622 -0.445 1.00 0.00 C ATOM 90 CG ASP A 9 -1.779 13.988 -0.526 1.00 0.00 C ATOM 91 OD1 ASP A 9 -1.848 14.652 0.531 1.00 0.00 O ATOM 92 OD2 ASP A 9 -2.216 14.339 -1.644 1.00 0.00 O ATOM 0 H ASP A 9 0.779 10.705 0.648 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.673 13.070 1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.223 12.630 -1.097 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.779 11.867 -0.836 1.00 0.00 H new ATOM 97 N GLU A 10 -2.199 11.370 2.610 1.00 0.00 N ATOM 98 CA GLU A 10 -3.134 10.426 3.199 1.00 0.00 C ATOM 99 C GLU A 10 -4.424 10.374 2.379 1.00 0.00 C ATOM 100 O GLU A 10 -4.951 9.295 2.110 1.00 0.00 O ATOM 101 CB GLU A 10 -3.426 10.781 4.658 1.00 0.00 C ATOM 102 CG GLU A 10 -4.194 12.100 4.758 1.00 0.00 C ATOM 103 CD GLU A 10 -4.273 12.581 6.209 1.00 0.00 C ATOM 104 OE1 GLU A 10 -3.192 12.708 6.823 1.00 0.00 O ATOM 105 OE2 GLU A 10 -5.412 12.810 6.670 1.00 0.00 O ATOM 0 H GLU A 10 -2.046 12.217 3.158 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.677 9.436 3.185 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.006 9.983 5.121 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.490 10.858 5.212 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.704 12.857 4.146 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.200 11.970 4.359 1.00 0.00 H new ATOM 112 N SER A 11 -4.896 11.554 2.003 1.00 0.00 N ATOM 113 CA SER A 11 -6.115 11.656 1.218 1.00 0.00 C ATOM 114 C SER A 11 -6.118 10.596 0.115 1.00 0.00 C ATOM 115 O SER A 11 -7.163 10.032 -0.206 1.00 0.00 O ATOM 116 CB SER A 11 -6.264 13.053 0.612 1.00 0.00 C ATOM 117 OG SER A 11 -6.582 14.032 1.598 1.00 0.00 O ATOM 0 H SER A 11 -4.457 12.447 2.227 1.00 0.00 H new ATOM 0 HA SER A 11 -6.964 11.484 1.880 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.337 13.331 0.111 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.045 13.037 -0.148 1.00 0.00 H new ATOM 0 HG SER A 11 -6.667 14.910 1.172 1.00 0.00 H new ATOM 123 N VAL A 12 -4.937 10.357 -0.435 1.00 0.00 N ATOM 124 CA VAL A 12 -4.790 9.374 -1.495 1.00 0.00 C ATOM 125 C VAL A 12 -4.911 7.969 -0.902 1.00 0.00 C ATOM 126 O VAL A 12 -5.690 7.151 -1.388 1.00 0.00 O ATOM 127 CB VAL A 12 -3.472 9.599 -2.238 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.173 8.437 -3.188 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.486 10.931 -2.990 1.00 0.00 C ATOM 0 H VAL A 12 -4.073 10.827 -0.167 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.585 9.485 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.674 9.641 -1.497 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.231 8.622 -3.704 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.099 7.511 -2.618 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.976 8.349 -3.920 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.537 11.066 -3.509 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.300 10.931 -3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.631 11.747 -2.282 1.00 0.00 H new ATOM 139 N ILE A 13 -4.127 7.731 0.139 1.00 0.00 N ATOM 140 CA ILE A 13 -4.136 6.439 0.803 1.00 0.00 C ATOM 141 C ILE A 13 -5.575 6.063 1.159 1.00 0.00 C ATOM 142 O ILE A 13 -6.008 4.939 0.908 1.00 0.00 O ATOM 143 CB ILE A 13 -3.187 6.447 2.004 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.768 6.831 1.579 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.223 5.106 2.739 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.089 7.689 2.649 1.00 0.00 C ATOM 0 H ILE A 13 -3.481 8.412 0.539 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.760 5.665 0.134 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.529 7.208 2.706 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.181 5.930 1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.802 7.378 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.540 5.138 3.588 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.235 4.913 3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.919 4.310 2.059 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.082 7.948 2.322 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.666 8.601 2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.035 7.130 3.583 1.00 0.00 H new ATOM 158 N ILE A 14 -6.278 7.025 1.739 1.00 0.00 N ATOM 159 CA ILE A 14 -7.660 6.810 2.132 1.00 0.00 C ATOM 160 C ILE A 14 -8.454 6.294 0.929 1.00 0.00 C ATOM 161 O ILE A 14 -9.160 5.292 1.030 1.00 0.00 O ATOM 162 CB ILE A 14 -8.244 8.079 2.756 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.754 8.259 4.194 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.772 8.081 2.666 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.615 9.278 4.261 1.00 0.00 C ATOM 0 H ILE A 14 -5.916 7.956 1.946 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.721 6.045 2.906 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.887 8.936 2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.580 8.589 4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.414 7.302 4.589 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.162 8.994 3.117 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.075 8.035 1.620 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.169 7.216 3.197 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.285 9.387 5.294 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.782 8.933 3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.965 10.240 3.888 1.00 0.00 H new ATOM 177 N GLN A 15 -8.311 7.003 -0.181 1.00 0.00 N ATOM 178 CA GLN A 15 -9.005 6.630 -1.402 1.00 0.00 C ATOM 179 C GLN A 15 -8.777 5.149 -1.710 1.00 0.00 C ATOM 180 O GLN A 15 -9.730 4.401 -1.920 1.00 0.00 O ATOM 181 CB GLN A 15 -8.564 7.508 -2.574 1.00 0.00 C ATOM 182 CG GLN A 15 -8.756 8.991 -2.250 1.00 0.00 C ATOM 183 CD GLN A 15 -9.683 9.659 -3.268 1.00 0.00 C ATOM 184 OE1 GLN A 15 -10.884 9.763 -3.079 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.060 10.105 -4.356 1.00 0.00 N ATOM 0 H GLN A 15 -7.725 7.834 -0.260 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.073 6.790 -1.253 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.516 7.315 -2.804 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.138 7.249 -3.463 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.173 9.097 -1.249 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.789 9.495 -2.248 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.051 9.986 -4.451 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.591 10.566 -5.095 1.00 0.00 H new ATOM 194 N LEU A 16 -7.507 4.770 -1.729 1.00 0.00 N ATOM 195 CA LEU A 16 -7.142 3.391 -2.008 1.00 0.00 C ATOM 196 C LEU A 16 -7.781 2.476 -0.962 1.00 0.00 C ATOM 197 O LEU A 16 -8.378 1.457 -1.305 1.00 0.00 O ATOM 198 CB LEU A 16 -5.621 3.249 -2.103 1.00 0.00 C ATOM 199 CG LEU A 16 -4.938 4.067 -3.201 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.506 4.431 -2.803 1.00 0.00 C ATOM 201 CD2 LEU A 16 -4.992 3.336 -4.544 1.00 0.00 C ATOM 0 H LEU A 16 -6.719 5.393 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.530 3.083 -2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.189 3.533 -1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.383 2.197 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.486 5.001 -3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.043 5.012 -3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.522 5.021 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.931 3.520 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.500 3.939 -5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.483 2.376 -4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.032 3.171 -4.827 1.00 0.00 H new ATOM 213 N VAL A 17 -7.634 2.873 0.294 1.00 0.00 N ATOM 214 CA VAL A 17 -8.190 2.102 1.392 1.00 0.00 C ATOM 215 C VAL A 17 -9.708 2.008 1.227 1.00 0.00 C ATOM 216 O VAL A 17 -10.323 1.030 1.652 1.00 0.00 O ATOM 217 CB VAL A 17 -7.771 2.717 2.729 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.584 2.128 3.883 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.270 2.539 2.968 1.00 0.00 C ATOM 0 H VAL A 17 -7.138 3.719 0.575 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.798 1.085 1.380 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.979 3.786 2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.266 2.582 4.821 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.643 2.330 3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.423 1.051 3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.999 2.985 3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.027 1.476 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.714 3.029 2.169 1.00 0.00 H new ATOM 229 N GLU A 18 -10.269 3.037 0.610 1.00 0.00 N ATOM 230 CA GLU A 18 -11.704 3.083 0.384 1.00 0.00 C ATOM 231 C GLU A 18 -12.127 1.963 -0.569 1.00 0.00 C ATOM 232 O GLU A 18 -13.221 1.415 -0.442 1.00 0.00 O ATOM 233 CB GLU A 18 -12.131 4.451 -0.153 1.00 0.00 C ATOM 234 CG GLU A 18 -13.033 5.175 0.848 1.00 0.00 C ATOM 235 CD GLU A 18 -13.870 6.251 0.153 1.00 0.00 C ATOM 236 OE1 GLU A 18 -14.224 6.022 -1.023 1.00 0.00 O ATOM 237 OE2 GLU A 18 -14.137 7.277 0.814 1.00 0.00 O ATOM 0 H GLU A 18 -9.756 3.846 0.259 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.208 2.931 1.339 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.248 5.057 -0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.658 4.326 -1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.691 4.456 1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.424 5.631 1.629 1.00 0.00 H new ATOM 244 N MET A 19 -11.238 1.656 -1.502 1.00 0.00 N ATOM 245 CA MET A 19 -11.505 0.612 -2.476 1.00 0.00 C ATOM 246 C MET A 19 -11.528 -0.765 -1.811 1.00 0.00 C ATOM 247 O MET A 19 -12.053 -1.723 -2.377 1.00 0.00 O ATOM 248 CB MET A 19 -10.427 0.637 -3.561 1.00 0.00 C ATOM 249 CG MET A 19 -10.570 1.875 -4.449 1.00 0.00 C ATOM 250 SD MET A 19 -10.990 1.388 -6.114 1.00 0.00 S ATOM 251 CE MET A 19 -9.740 2.282 -7.022 1.00 0.00 C ATOM 0 H MET A 19 -10.332 2.112 -1.604 1.00 0.00 H new ATOM 0 HA MET A 19 -12.483 0.797 -2.920 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.440 0.629 -3.098 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.500 -0.263 -4.172 1.00 0.00 H new ATOM 0 HG2 MET A 19 -11.341 2.533 -4.048 1.00 0.00 H new ATOM 0 HG3 MET A 19 -9.638 2.441 -4.451 1.00 0.00 H new ATOM 0 HE1 MET A 19 -9.857 2.089 -8.088 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.847 3.350 -6.833 1.00 0.00 H new ATOM 0 HE3 MET A 19 -8.752 1.953 -6.700 1.00 0.00 H new ATOM 261 N GLY A 20 -10.953 -0.821 -0.619 1.00 0.00 N ATOM 262 CA GLY A 20 -10.900 -2.065 0.130 1.00 0.00 C ATOM 263 C GLY A 20 -9.467 -2.592 0.218 1.00 0.00 C ATOM 264 O GLY A 20 -9.228 -3.785 0.035 1.00 0.00 O ATOM 0 H GLY A 20 -10.519 -0.024 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.295 -1.906 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.536 -2.809 -0.349 1.00 0.00 H new ATOM 268 N PHE A 21 -8.550 -1.678 0.498 1.00 0.00 N ATOM 269 CA PHE A 21 -7.146 -2.036 0.612 1.00 0.00 C ATOM 270 C PHE A 21 -6.599 -1.672 1.994 1.00 0.00 C ATOM 271 O PHE A 21 -7.116 -0.773 2.654 1.00 0.00 O ATOM 272 CB PHE A 21 -6.392 -1.233 -0.450 1.00 0.00 C ATOM 273 CG PHE A 21 -6.578 -1.758 -1.875 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.557 -3.096 -2.115 1.00 0.00 C ATOM 275 CD2 PHE A 21 -6.763 -0.886 -2.902 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.729 -3.583 -3.437 1.00 0.00 C ATOM 277 CE2 PHE A 21 -6.935 -1.373 -4.224 1.00 0.00 C ATOM 278 CZ PHE A 21 -6.915 -2.711 -4.464 1.00 0.00 C ATOM 0 H PHE A 21 -8.752 -0.690 0.649 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.023 -3.110 0.473 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.724 -0.195 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.329 -1.238 -0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.409 -3.789 -1.299 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.779 0.177 -2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.712 -4.646 -3.627 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.082 -0.680 -5.040 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.047 -3.081 -5.470 1.00 0.00 H new ATOM 288 N PRO A 22 -5.531 -2.410 2.401 1.00 0.00 N ATOM 289 CA PRO A 22 -4.908 -2.175 3.692 1.00 0.00 C ATOM 290 C PRO A 22 -4.062 -0.900 3.668 1.00 0.00 C ATOM 291 O PRO A 22 -3.148 -0.772 2.854 1.00 0.00 O ATOM 292 CB PRO A 22 -4.089 -3.425 3.968 1.00 0.00 C ATOM 293 CG PRO A 22 -3.912 -4.112 2.623 1.00 0.00 C ATOM 294 CD PRO A 22 -4.892 -3.484 1.646 1.00 0.00 C ATOM 0 HA PRO A 22 -5.636 -2.009 4.486 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.124 -3.171 4.407 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.599 -4.078 4.676 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.889 -3.994 2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.097 -5.182 2.714 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.380 -3.098 0.765 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.624 -4.212 1.296 1.00 0.00 H new ATOM 302 N MET A 23 -4.396 0.011 4.571 1.00 0.00 N ATOM 303 CA MET A 23 -3.679 1.271 4.663 1.00 0.00 C ATOM 304 C MET A 23 -2.183 1.070 4.411 1.00 0.00 C ATOM 305 O MET A 23 -1.635 1.602 3.447 1.00 0.00 O ATOM 306 CB MET A 23 -3.886 1.875 6.054 1.00 0.00 C ATOM 307 CG MET A 23 -4.149 3.380 5.964 1.00 0.00 C ATOM 308 SD MET A 23 -5.830 3.736 6.446 1.00 0.00 S ATOM 309 CE MET A 23 -5.860 5.501 6.187 1.00 0.00 C ATOM 0 H MET A 23 -5.154 -0.099 5.245 1.00 0.00 H new ATOM 0 HA MET A 23 -4.069 1.947 3.902 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.725 1.384 6.546 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.005 1.692 6.669 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.455 3.918 6.610 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.972 3.728 4.946 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.846 5.890 6.442 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.109 5.974 6.819 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.644 5.719 5.141 1.00 0.00 H new ATOM 319 N ASP A 24 -1.564 0.301 5.296 1.00 0.00 N ATOM 320 CA ASP A 24 -0.143 0.024 5.181 1.00 0.00 C ATOM 321 C ASP A 24 0.211 -0.203 3.710 1.00 0.00 C ATOM 322 O ASP A 24 1.066 0.489 3.159 1.00 0.00 O ATOM 323 CB ASP A 24 0.237 -1.238 5.959 1.00 0.00 C ATOM 324 CG ASP A 24 -0.356 -1.333 7.366 1.00 0.00 C ATOM 325 OD1 ASP A 24 -1.505 -1.814 7.467 1.00 0.00 O ATOM 326 OD2 ASP A 24 0.353 -0.922 8.310 1.00 0.00 O ATOM 0 H ASP A 24 -2.021 -0.138 6.095 1.00 0.00 H new ATOM 0 HA ASP A 24 0.401 0.876 5.589 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.082 -2.109 5.387 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.323 -1.287 6.035 1.00 0.00 H new ATOM 331 N ALA A 25 -0.464 -1.176 3.115 1.00 0.00 N ATOM 332 CA ALA A 25 -0.231 -1.503 1.719 1.00 0.00 C ATOM 333 C ALA A 25 -0.465 -0.257 0.862 1.00 0.00 C ATOM 334 O ALA A 25 0.313 0.031 -0.047 1.00 0.00 O ATOM 335 CB ALA A 25 -1.134 -2.669 1.310 1.00 0.00 C ATOM 0 H ALA A 25 -1.172 -1.748 3.575 1.00 0.00 H new ATOM 0 HA ALA A 25 0.801 -1.820 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.959 -2.914 0.262 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.909 -3.538 1.929 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.178 -2.386 1.447 1.00 0.00 H new ATOM 341 N CYS A 26 -1.539 0.450 1.182 1.00 0.00 N ATOM 342 CA CYS A 26 -1.884 1.658 0.453 1.00 0.00 C ATOM 343 C CYS A 26 -0.711 2.634 0.557 1.00 0.00 C ATOM 344 O CYS A 26 -0.312 3.239 -0.437 1.00 0.00 O ATOM 345 CB CYS A 26 -3.187 2.275 0.966 1.00 0.00 C ATOM 346 SG CYS A 26 -4.622 1.378 0.269 1.00 0.00 S ATOM 0 H CYS A 26 -2.182 0.209 1.937 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.061 1.415 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.215 2.232 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.235 3.328 0.687 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.079 0.539 1.150 1.00 0.00 H new ATOM 352 N ARG A 27 -0.190 2.757 1.770 1.00 0.00 N ATOM 353 CA ARG A 27 0.929 3.649 2.017 1.00 0.00 C ATOM 354 C ARG A 27 2.161 3.183 1.238 1.00 0.00 C ATOM 355 O ARG A 27 2.929 4.002 0.735 1.00 0.00 O ATOM 356 CB ARG A 27 1.269 3.708 3.507 1.00 0.00 C ATOM 357 CG ARG A 27 0.551 4.875 4.188 1.00 0.00 C ATOM 358 CD ARG A 27 0.470 4.662 5.701 1.00 0.00 C ATOM 359 NE ARG A 27 1.406 5.577 6.391 1.00 0.00 N ATOM 360 CZ ARG A 27 1.756 5.462 7.679 1.00 0.00 C ATOM 361 NH1 ARG A 27 1.250 4.471 8.425 1.00 0.00 N ATOM 362 NH2 ARG A 27 2.612 6.339 8.222 1.00 0.00 N ATOM 0 H ARG A 27 -0.523 2.253 2.592 1.00 0.00 H new ATOM 0 HA ARG A 27 0.638 4.645 1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.983 2.771 3.986 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.346 3.815 3.634 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.079 5.805 3.976 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.453 4.978 3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.548 4.840 6.048 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.713 3.628 5.945 1.00 0.00 H new ATOM 0 HE ARG A 27 1.810 6.343 5.852 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.598 3.804 8.012 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.517 4.384 9.406 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.997 7.094 7.655 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.878 6.251 9.203 1.00 0.00 H new ATOM 376 N LYS A 28 2.312 1.869 1.164 1.00 0.00 N ATOM 377 CA LYS A 28 3.438 1.283 0.455 1.00 0.00 C ATOM 378 C LYS A 28 3.463 1.814 -0.980 1.00 0.00 C ATOM 379 O LYS A 28 4.494 2.292 -1.450 1.00 0.00 O ATOM 380 CB LYS A 28 3.392 -0.243 0.545 1.00 0.00 C ATOM 381 CG LYS A 28 3.961 -0.731 1.879 1.00 0.00 C ATOM 382 CD LYS A 28 4.432 -2.183 1.776 1.00 0.00 C ATOM 383 CE LYS A 28 3.338 -3.074 1.185 1.00 0.00 C ATOM 384 NZ LYS A 28 3.814 -4.470 1.067 1.00 0.00 N ATOM 0 H LYS A 28 1.674 1.193 1.583 1.00 0.00 H new ATOM 0 HA LYS A 28 4.378 1.578 0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.363 -0.586 0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.961 -0.677 -0.277 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.794 -0.095 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.201 -0.646 2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.325 -2.236 1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.710 -2.550 2.764 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.451 -3.038 1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.046 -2.699 0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.420 -4.899 0.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.853 -4.479 1.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.504 -5.014 1.897 1.00 0.00 H new ATOM 398 N ALA A 29 2.316 1.713 -1.635 1.00 0.00 N ATOM 399 CA ALA A 29 2.194 2.177 -3.006 1.00 0.00 C ATOM 400 C ALA A 29 2.631 3.641 -3.086 1.00 0.00 C ATOM 401 O ALA A 29 3.666 3.952 -3.674 1.00 0.00 O ATOM 402 CB ALA A 29 0.757 1.970 -3.489 1.00 0.00 C ATOM 0 H ALA A 29 1.463 1.316 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 29 2.845 1.603 -3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.665 2.318 -4.518 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.506 0.910 -3.441 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.075 2.534 -2.853 1.00 0.00 H new ATOM 408 N VAL A 30 1.821 4.500 -2.486 1.00 0.00 N ATOM 409 CA VAL A 30 2.111 5.924 -2.482 1.00 0.00 C ATOM 410 C VAL A 30 3.611 6.134 -2.266 1.00 0.00 C ATOM 411 O VAL A 30 4.271 6.791 -3.070 1.00 0.00 O ATOM 412 CB VAL A 30 1.252 6.630 -1.430 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.580 8.123 -1.367 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.237 6.406 -1.699 1.00 0.00 C ATOM 0 H VAL A 30 0.964 4.238 -1.999 1.00 0.00 H new ATOM 0 HA VAL A 30 1.855 6.368 -3.444 1.00 0.00 H new ATOM 0 HB VAL A 30 1.486 6.195 -0.458 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.956 8.601 -0.612 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.630 8.254 -1.106 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.388 8.579 -2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.825 6.918 -0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.493 6.802 -2.682 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.455 5.339 -1.670 1.00 0.00 H new ATOM 424 N TYR A 31 4.106 5.562 -1.178 1.00 0.00 N ATOM 425 CA TYR A 31 5.516 5.678 -0.847 1.00 0.00 C ATOM 426 C TYR A 31 6.393 5.309 -2.046 1.00 0.00 C ATOM 427 O TYR A 31 7.081 6.162 -2.603 1.00 0.00 O ATOM 428 CB TYR A 31 5.768 4.677 0.282 1.00 0.00 C ATOM 429 CG TYR A 31 7.242 4.530 0.665 1.00 0.00 C ATOM 430 CD1 TYR A 31 7.967 5.636 1.058 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.846 3.290 0.618 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.354 5.498 1.419 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.234 3.151 0.979 1.00 0.00 C ATOM 434 CZ TYR A 31 9.919 4.262 1.362 1.00 0.00 C ATOM 435 OH TYR A 31 11.229 4.131 1.703 1.00 0.00 O ATOM 0 H TYR A 31 3.556 5.017 -0.514 1.00 0.00 H new ATOM 0 HA TYR A 31 5.760 6.701 -0.561 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.204 4.987 1.162 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.382 3.703 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.494 6.606 1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.278 2.424 0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.932 6.356 1.728 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.719 2.187 0.946 1.00 0.00 H new ATOM 0 HH TYR A 31 11.497 3.192 1.616 1.00 0.00 H new ATOM 445 N TYR A 32 6.340 4.035 -2.406 1.00 0.00 N ATOM 446 CA TYR A 32 7.120 3.541 -3.528 1.00 0.00 C ATOM 447 C TYR A 32 6.946 4.440 -4.754 1.00 0.00 C ATOM 448 O TYR A 32 7.895 4.663 -5.505 1.00 0.00 O ATOM 449 CB TYR A 32 6.567 2.151 -3.847 1.00 0.00 C ATOM 450 CG TYR A 32 7.006 1.066 -2.862 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.346 0.885 -2.585 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.061 0.268 -2.250 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.759 -0.136 -1.658 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.474 -0.754 -1.322 1.00 0.00 C ATOM 455 CZ TYR A 32 7.802 -0.905 -1.072 1.00 0.00 C ATOM 456 OH TYR A 32 8.192 -1.869 -0.196 1.00 0.00 O ATOM 0 H TYR A 32 5.769 3.330 -1.940 1.00 0.00 H new ATOM 0 HA TYR A 32 8.181 3.521 -3.279 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.478 2.198 -3.858 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.884 1.866 -4.850 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.085 1.510 -3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.012 0.409 -2.466 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.804 -0.288 -1.433 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.745 -1.386 -0.836 1.00 0.00 H new ATOM 0 HH TYR A 32 7.403 -2.339 0.146 1.00 0.00 H new ATOM 466 N THR A 33 5.727 4.932 -4.920 1.00 0.00 N ATOM 467 CA THR A 33 5.417 5.801 -6.042 1.00 0.00 C ATOM 468 C THR A 33 5.657 7.265 -5.665 1.00 0.00 C ATOM 469 O THR A 33 5.089 8.168 -6.278 1.00 0.00 O ATOM 470 CB THR A 33 3.979 5.514 -6.479 1.00 0.00 C ATOM 471 OG1 THR A 33 3.182 6.067 -5.435 1.00 0.00 O ATOM 472 CG2 THR A 33 3.646 4.021 -6.452 1.00 0.00 C ATOM 0 H THR A 33 4.942 4.745 -4.296 1.00 0.00 H new ATOM 0 HA THR A 33 6.075 5.604 -6.889 1.00 0.00 H new ATOM 0 HB THR A 33 3.821 5.903 -7.485 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.764 6.396 -4.719 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.614 3.873 -6.771 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.315 3.487 -7.127 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.771 3.638 -5.439 1.00 0.00 H new ATOM 480 N GLY A 34 6.498 7.453 -4.659 1.00 0.00 N ATOM 481 CA GLY A 34 6.820 8.791 -4.193 1.00 0.00 C ATOM 482 C GLY A 34 5.593 9.704 -4.256 1.00 0.00 C ATOM 483 O GLY A 34 5.698 10.864 -4.649 1.00 0.00 O ATOM 0 H GLY A 34 6.966 6.701 -4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.190 8.744 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.621 9.209 -4.803 1.00 0.00 H new ATOM 487 N ASN A 35 4.459 9.144 -3.863 1.00 0.00 N ATOM 488 CA ASN A 35 3.213 9.892 -3.869 1.00 0.00 C ATOM 489 C ASN A 35 3.146 10.751 -5.134 1.00 0.00 C ATOM 490 O ASN A 35 3.243 11.975 -5.064 1.00 0.00 O ATOM 491 CB ASN A 35 3.125 10.825 -2.660 1.00 0.00 C ATOM 492 CG ASN A 35 1.944 11.789 -2.796 1.00 0.00 C ATOM 493 OD1 ASN A 35 1.043 11.598 -3.596 1.00 0.00 O ATOM 494 ND2 ASN A 35 1.999 12.831 -1.972 1.00 0.00 N ATOM 0 H ASN A 35 4.376 8.181 -3.538 1.00 0.00 H new ATOM 0 HA ASN A 35 2.390 9.178 -3.834 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.016 10.236 -1.749 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.052 11.391 -2.565 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.258 13.531 -1.985 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.783 12.930 -1.327 1.00 0.00 H new ATOM 501 N SER A 36 2.979 10.074 -6.261 1.00 0.00 N ATOM 502 CA SER A 36 2.897 10.759 -7.540 1.00 0.00 C ATOM 503 C SER A 36 1.485 10.629 -8.115 1.00 0.00 C ATOM 504 O SER A 36 1.313 10.205 -9.256 1.00 0.00 O ATOM 505 CB SER A 36 3.926 10.206 -8.528 1.00 0.00 C ATOM 506 OG SER A 36 5.262 10.493 -8.124 1.00 0.00 O ATOM 0 H SER A 36 2.898 9.059 -6.315 1.00 0.00 H new ATOM 0 HA SER A 36 3.120 11.814 -7.377 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.798 9.127 -8.618 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.746 10.632 -9.515 1.00 0.00 H new ATOM 0 HG SER A 36 5.546 9.844 -7.447 1.00 0.00 H new ATOM 512 N GLY A 37 0.511 11.000 -7.297 1.00 0.00 N ATOM 513 CA GLY A 37 -0.880 10.929 -7.710 1.00 0.00 C ATOM 514 C GLY A 37 -1.487 9.569 -7.360 1.00 0.00 C ATOM 515 O GLY A 37 -0.763 8.619 -7.066 1.00 0.00 O ATOM 0 H GLY A 37 0.658 11.351 -6.350 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.449 11.721 -7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.953 11.098 -8.784 1.00 0.00 H new ATOM 519 N ALA A 38 -2.811 9.519 -7.404 1.00 0.00 N ATOM 520 CA ALA A 38 -3.523 8.291 -7.096 1.00 0.00 C ATOM 521 C ALA A 38 -3.412 7.330 -8.281 1.00 0.00 C ATOM 522 O ALA A 38 -2.909 6.217 -8.138 1.00 0.00 O ATOM 523 CB ALA A 38 -4.976 8.618 -6.744 1.00 0.00 C ATOM 0 H ALA A 38 -3.408 10.309 -7.648 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.081 7.798 -6.230 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.511 7.697 -6.513 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.001 9.279 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.453 9.112 -7.591 1.00 0.00 H new ATOM 529 N GLU A 39 -3.891 7.796 -9.426 1.00 0.00 N ATOM 530 CA GLU A 39 -3.851 6.992 -10.636 1.00 0.00 C ATOM 531 C GLU A 39 -2.535 6.216 -10.715 1.00 0.00 C ATOM 532 O GLU A 39 -2.537 4.995 -10.865 1.00 0.00 O ATOM 533 CB GLU A 39 -4.051 7.862 -11.878 1.00 0.00 C ATOM 534 CG GLU A 39 -5.360 7.511 -12.588 1.00 0.00 C ATOM 535 CD GLU A 39 -6.098 8.776 -13.033 1.00 0.00 C ATOM 536 OE1 GLU A 39 -5.401 9.712 -13.479 1.00 0.00 O ATOM 537 OE2 GLU A 39 -7.343 8.776 -12.918 1.00 0.00 O ATOM 0 H GLU A 39 -4.308 8.720 -9.541 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.671 6.274 -10.600 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.059 8.914 -11.592 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.214 7.724 -12.562 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.151 6.884 -13.454 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.996 6.930 -11.920 1.00 0.00 H new ATOM 544 N ALA A 40 -1.441 6.957 -10.611 1.00 0.00 N ATOM 545 CA ALA A 40 -0.120 6.354 -10.670 1.00 0.00 C ATOM 546 C ALA A 40 0.018 5.330 -9.542 1.00 0.00 C ATOM 547 O ALA A 40 0.297 4.159 -9.793 1.00 0.00 O ATOM 548 CB ALA A 40 0.945 7.450 -10.596 1.00 0.00 C ATOM 0 H ALA A 40 -1.443 7.969 -10.486 1.00 0.00 H new ATOM 0 HA ALA A 40 0.020 5.827 -11.614 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.936 6.998 -10.640 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.821 8.135 -11.435 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.838 7.999 -9.660 1.00 0.00 H new ATOM 554 N ALA A 41 -0.183 5.809 -8.323 1.00 0.00 N ATOM 555 CA ALA A 41 -0.084 4.949 -7.156 1.00 0.00 C ATOM 556 C ALA A 41 -0.896 3.674 -7.396 1.00 0.00 C ATOM 557 O ALA A 41 -0.365 2.569 -7.299 1.00 0.00 O ATOM 558 CB ALA A 41 -0.554 5.714 -5.917 1.00 0.00 C ATOM 0 H ALA A 41 -0.414 6.781 -8.118 1.00 0.00 H new ATOM 0 HA ALA A 41 0.951 4.653 -6.984 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.480 5.069 -5.041 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.073 6.594 -5.773 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.590 6.024 -6.052 1.00 0.00 H new ATOM 564 N MET A 42 -2.169 3.871 -7.705 1.00 0.00 N ATOM 565 CA MET A 42 -3.059 2.751 -7.960 1.00 0.00 C ATOM 566 C MET A 42 -2.336 1.638 -8.721 1.00 0.00 C ATOM 567 O MET A 42 -2.275 0.501 -8.256 1.00 0.00 O ATOM 568 CB MET A 42 -4.261 3.230 -8.776 1.00 0.00 C ATOM 569 CG MET A 42 -4.972 4.390 -8.077 1.00 0.00 C ATOM 570 SD MET A 42 -6.709 4.021 -7.894 1.00 0.00 S ATOM 571 CE MET A 42 -7.377 5.006 -9.224 1.00 0.00 C ATOM 0 H MET A 42 -2.605 4.789 -7.785 1.00 0.00 H new ATOM 0 HA MET A 42 -3.394 2.352 -7.003 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.931 3.545 -9.766 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.959 2.405 -8.920 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.524 4.565 -7.099 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.845 5.306 -8.654 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.461 4.891 -9.253 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.128 6.054 -9.061 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.951 4.675 -10.171 1.00 0.00 H new ATOM 581 N ASN A 43 -1.804 2.005 -9.878 1.00 0.00 N ATOM 582 CA ASN A 43 -1.087 1.052 -10.708 1.00 0.00 C ATOM 583 C ASN A 43 -0.235 0.146 -9.817 1.00 0.00 C ATOM 584 O ASN A 43 -0.367 -1.076 -9.861 1.00 0.00 O ATOM 585 CB ASN A 43 -0.154 1.767 -11.687 1.00 0.00 C ATOM 586 CG ASN A 43 -0.337 1.233 -13.109 1.00 0.00 C ATOM 587 OD1 ASN A 43 0.253 0.243 -13.509 1.00 0.00 O ATOM 588 ND2 ASN A 43 -1.186 1.942 -13.848 1.00 0.00 N ATOM 0 H ASN A 43 -1.855 2.949 -10.260 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.821 0.473 -11.268 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.354 2.838 -11.669 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.881 1.630 -11.374 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.376 1.667 -14.812 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.647 2.761 -13.451 1.00 0.00 H new ATOM 595 N TRP A 44 0.621 0.781 -9.030 1.00 0.00 N ATOM 596 CA TRP A 44 1.495 0.048 -8.130 1.00 0.00 C ATOM 597 C TRP A 44 0.643 -0.965 -7.364 1.00 0.00 C ATOM 598 O TRP A 44 1.007 -2.136 -7.261 1.00 0.00 O ATOM 599 CB TRP A 44 2.260 1.002 -7.211 1.00 0.00 C ATOM 600 CG TRP A 44 3.266 0.307 -6.290 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.595 0.225 -6.433 1.00 0.00 C ATOM 602 CD2 TRP A 44 2.966 -0.404 -5.071 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.172 -0.485 -5.400 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.150 -0.879 -4.545 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.735 -0.638 -4.433 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.220 -1.618 -3.358 1.00 0.00 C ATOM 607 CZ3 TRP A 44 1.822 -1.379 -3.248 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.006 -1.864 -2.706 1.00 0.00 C ATOM 0 H TRP A 44 0.728 1.795 -8.997 1.00 0.00 H new ATOM 0 HA TRP A 44 2.259 -0.492 -8.689 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.788 1.734 -7.822 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.545 1.553 -6.601 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.146 0.660 -7.254 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.166 -0.684 -5.285 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.797 -0.275 -4.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.160 -1.979 -2.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.904 -1.588 -2.718 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.990 -2.428 -1.785 1.00 0.00 H new ATOM 619 N VAL A 45 -0.476 -0.479 -6.847 1.00 0.00 N ATOM 620 CA VAL A 45 -1.383 -1.327 -6.093 1.00 0.00 C ATOM 621 C VAL A 45 -1.791 -2.523 -6.956 1.00 0.00 C ATOM 622 O VAL A 45 -1.417 -3.658 -6.666 1.00 0.00 O ATOM 623 CB VAL A 45 -2.579 -0.509 -5.602 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.400 -1.297 -4.580 1.00 0.00 C ATOM 625 CG2 VAL A 45 -2.124 0.832 -5.023 1.00 0.00 C ATOM 0 H VAL A 45 -0.775 0.492 -6.936 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.889 -1.720 -5.204 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.220 -0.304 -6.460 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -4.244 -0.693 -4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.769 -2.214 -5.039 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.773 -1.547 -3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.993 1.394 -4.681 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.452 0.656 -4.183 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.602 1.402 -5.792 1.00 0.00 H new ATOM 635 N MET A 46 -2.552 -2.227 -7.999 1.00 0.00 N ATOM 636 CA MET A 46 -3.015 -3.263 -8.906 1.00 0.00 C ATOM 637 C MET A 46 -1.863 -4.178 -9.327 1.00 0.00 C ATOM 638 O MET A 46 -2.087 -5.319 -9.729 1.00 0.00 O ATOM 639 CB MET A 46 -3.634 -2.617 -10.148 1.00 0.00 C ATOM 640 CG MET A 46 -4.931 -1.886 -9.796 1.00 0.00 C ATOM 641 SD MET A 46 -4.620 -0.137 -9.627 1.00 0.00 S ATOM 642 CE MET A 46 -5.180 0.117 -7.952 1.00 0.00 C ATOM 0 H MET A 46 -2.860 -1.284 -8.236 1.00 0.00 H new ATOM 0 HA MET A 46 -3.762 -3.865 -8.388 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.925 -1.916 -10.589 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.835 -3.382 -10.898 1.00 0.00 H new ATOM 0 HG2 MET A 46 -5.677 -2.058 -10.572 1.00 0.00 H new ATOM 0 HG3 MET A 46 -5.341 -2.282 -8.867 1.00 0.00 H new ATOM 0 HE1 MET A 46 -4.567 0.882 -7.476 1.00 0.00 H new ATOM 0 HE2 MET A 46 -6.221 0.439 -7.961 1.00 0.00 H new ATOM 0 HE3 MET A 46 -5.094 -0.816 -7.394 1.00 0.00 H new ATOM 652 N SER A 47 -0.656 -3.643 -9.220 1.00 0.00 N ATOM 653 CA SER A 47 0.532 -4.397 -9.585 1.00 0.00 C ATOM 654 C SER A 47 1.036 -5.193 -8.380 1.00 0.00 C ATOM 655 O SER A 47 1.605 -6.273 -8.538 1.00 0.00 O ATOM 656 CB SER A 47 1.632 -3.472 -10.108 1.00 0.00 C ATOM 657 OG SER A 47 1.865 -3.655 -11.502 1.00 0.00 O ATOM 0 H SER A 47 -0.475 -2.697 -8.886 1.00 0.00 H new ATOM 0 HA SER A 47 0.266 -5.089 -10.384 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.354 -2.435 -9.920 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.555 -3.659 -9.559 1.00 0.00 H new ATOM 0 HG SER A 47 2.573 -3.045 -11.798 1.00 0.00 H new ATOM 663 N HIS A 48 0.810 -4.630 -7.202 1.00 0.00 N ATOM 664 CA HIS A 48 1.235 -5.274 -5.971 1.00 0.00 C ATOM 665 C HIS A 48 0.133 -6.213 -5.476 1.00 0.00 C ATOM 666 O HIS A 48 0.340 -7.421 -5.376 1.00 0.00 O ATOM 667 CB HIS A 48 1.641 -4.233 -4.925 1.00 0.00 C ATOM 668 CG HIS A 48 3.131 -4.006 -4.832 1.00 0.00 C ATOM 669 ND1 HIS A 48 3.893 -4.454 -3.767 1.00 0.00 N ATOM 670 CD2 HIS A 48 3.991 -3.374 -5.682 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.153 -4.101 -3.976 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.211 -3.432 -5.163 1.00 0.00 N ATOM 0 H HIS A 48 0.338 -3.735 -7.074 1.00 0.00 H new ATOM 0 HA HIS A 48 2.122 -5.879 -6.160 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.154 -3.287 -5.160 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.270 -4.549 -3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.724 -2.906 -6.618 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.987 -4.307 -3.322 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.054 -3.040 -5.583 1.00 0.00 H new ATOM 680 N MET A 49 -1.015 -5.621 -5.178 1.00 0.00 N ATOM 681 CA MET A 49 -2.150 -6.389 -4.696 1.00 0.00 C ATOM 682 C MET A 49 -2.271 -7.717 -5.445 1.00 0.00 C ATOM 683 O MET A 49 -2.775 -8.698 -4.900 1.00 0.00 O ATOM 684 CB MET A 49 -3.433 -5.577 -4.885 1.00 0.00 C ATOM 685 CG MET A 49 -3.571 -5.099 -6.332 1.00 0.00 C ATOM 686 SD MET A 49 -5.073 -5.746 -7.048 1.00 0.00 S ATOM 687 CE MET A 49 -4.434 -6.379 -8.590 1.00 0.00 C ATOM 0 H MET A 49 -1.183 -4.618 -5.261 1.00 0.00 H new ATOM 0 HA MET A 49 -1.997 -6.603 -3.638 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.296 -6.186 -4.615 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.426 -4.718 -4.214 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.583 -4.010 -6.364 1.00 0.00 H new ATOM 0 HG3 MET A 49 -2.710 -5.426 -6.915 1.00 0.00 H new ATOM 0 HE1 MET A 49 -4.986 -7.276 -8.872 1.00 0.00 H new ATOM 0 HE2 MET A 49 -4.547 -5.624 -9.368 1.00 0.00 H new ATOM 0 HE3 MET A 49 -3.378 -6.624 -8.473 1.00 0.00 H new ATOM 697 N ASP A 50 -1.801 -7.707 -6.684 1.00 0.00 N ATOM 698 CA ASP A 50 -1.850 -8.899 -7.514 1.00 0.00 C ATOM 699 C ASP A 50 -1.290 -10.085 -6.727 1.00 0.00 C ATOM 700 O ASP A 50 -1.692 -11.227 -6.948 1.00 0.00 O ATOM 701 CB ASP A 50 -1.004 -8.726 -8.776 1.00 0.00 C ATOM 702 CG ASP A 50 -1.787 -8.765 -10.090 1.00 0.00 C ATOM 703 OD1 ASP A 50 -2.205 -9.881 -10.468 1.00 0.00 O ATOM 704 OD2 ASP A 50 -1.949 -7.679 -10.687 1.00 0.00 O ATOM 0 H ASP A 50 -1.384 -6.892 -7.133 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.888 -9.071 -7.798 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.476 -7.775 -8.713 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.247 -9.510 -8.798 1.00 0.00 H new ATOM 709 N ASP A 51 -0.370 -9.776 -5.826 1.00 0.00 N ATOM 710 CA ASP A 51 0.250 -10.802 -5.005 1.00 0.00 C ATOM 711 C ASP A 51 -0.110 -10.563 -3.538 1.00 0.00 C ATOM 712 O ASP A 51 -0.520 -9.464 -3.167 1.00 0.00 O ATOM 713 CB ASP A 51 1.774 -10.762 -5.131 1.00 0.00 C ATOM 714 CG ASP A 51 2.374 -11.811 -6.070 1.00 0.00 C ATOM 715 OD1 ASP A 51 2.461 -11.506 -7.279 1.00 0.00 O ATOM 716 OD2 ASP A 51 2.731 -12.894 -5.558 1.00 0.00 O ATOM 0 H ASP A 51 -0.038 -8.828 -5.646 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.115 -11.771 -5.345 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.069 -9.773 -5.481 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.209 -10.892 -4.140 1.00 0.00 H new ATOM 721 N PRO A 52 0.061 -11.637 -2.721 1.00 0.00 N ATOM 722 CA PRO A 52 -0.241 -11.554 -1.303 1.00 0.00 C ATOM 723 C PRO A 52 0.841 -10.771 -0.556 1.00 0.00 C ATOM 724 O PRO A 52 0.765 -10.607 0.660 1.00 0.00 O ATOM 725 CB PRO A 52 -0.356 -12.998 -0.840 1.00 0.00 C ATOM 726 CG PRO A 52 0.340 -13.832 -1.902 1.00 0.00 C ATOM 727 CD PRO A 52 0.544 -12.954 -3.126 1.00 0.00 C ATOM 0 HA PRO A 52 -1.164 -11.010 -1.101 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.114 -13.135 0.134 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.400 -13.292 -0.734 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.297 -14.199 -1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -0.260 -14.706 -2.155 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.594 -12.919 -3.418 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.012 -13.334 -3.983 1.00 0.00 H new ATOM 735 N ASP A 53 1.822 -10.309 -1.317 1.00 0.00 N ATOM 736 CA ASP A 53 2.918 -9.547 -0.742 1.00 0.00 C ATOM 737 C ASP A 53 2.602 -8.053 -0.841 1.00 0.00 C ATOM 738 O ASP A 53 3.510 -7.227 -0.914 1.00 0.00 O ATOM 739 CB ASP A 53 4.223 -9.805 -1.498 1.00 0.00 C ATOM 740 CG ASP A 53 4.871 -11.164 -1.226 1.00 0.00 C ATOM 741 OD1 ASP A 53 5.647 -11.237 -0.249 1.00 0.00 O ATOM 742 OD2 ASP A 53 4.575 -12.099 -2.001 1.00 0.00 O ATOM 0 H ASP A 53 1.881 -10.447 -2.326 1.00 0.00 H new ATOM 0 HA ASP A 53 3.035 -9.855 0.297 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.029 -9.720 -2.567 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.936 -9.022 -1.240 1.00 0.00 H new ATOM 747 N PHE A 54 1.312 -7.753 -0.839 1.00 0.00 N ATOM 748 CA PHE A 54 0.864 -6.373 -0.926 1.00 0.00 C ATOM 749 C PHE A 54 0.341 -5.879 0.424 1.00 0.00 C ATOM 750 O PHE A 54 0.636 -4.758 0.835 1.00 0.00 O ATOM 751 CB PHE A 54 -0.276 -6.337 -1.946 1.00 0.00 C ATOM 752 CG PHE A 54 -1.160 -5.092 -1.847 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.627 -3.860 -2.068 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.478 -5.217 -1.538 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.447 -2.705 -1.976 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.298 -4.061 -1.446 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.765 -2.830 -1.667 1.00 0.00 C ATOM 0 H PHE A 54 0.562 -8.442 -0.779 1.00 0.00 H new ATOM 0 HA PHE A 54 1.694 -5.730 -1.220 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.146 -6.392 -2.949 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.897 -7.223 -1.813 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.420 -3.761 -2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.901 -6.195 -1.363 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.024 -1.727 -2.151 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.345 -4.160 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.389 -1.951 -1.597 1.00 0.00 H new ATOM 767 N ALA A 55 -0.425 -6.741 1.076 1.00 0.00 N ATOM 768 CA ALA A 55 -0.992 -6.406 2.372 1.00 0.00 C ATOM 769 C ALA A 55 0.129 -6.336 3.411 1.00 0.00 C ATOM 770 O ALA A 55 0.070 -5.532 4.340 1.00 0.00 O ATOM 771 CB ALA A 55 -2.065 -7.432 2.740 1.00 0.00 C ATOM 0 H ALA A 55 -0.666 -7.670 0.732 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.473 -5.429 2.340 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.490 -7.181 3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.852 -7.422 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.618 -8.425 2.785 1.00 0.00 H new ATOM 777 N ASN A 56 1.124 -7.190 3.220 1.00 0.00 N ATOM 778 CA ASN A 56 2.256 -7.235 4.129 1.00 0.00 C ATOM 779 C ASN A 56 2.682 -5.808 4.478 1.00 0.00 C ATOM 780 O ASN A 56 2.401 -4.872 3.731 1.00 0.00 O ATOM 781 CB ASN A 56 3.451 -7.941 3.486 1.00 0.00 C ATOM 782 CG ASN A 56 3.035 -9.284 2.883 1.00 0.00 C ATOM 783 OD1 ASN A 56 1.870 -9.646 2.851 1.00 0.00 O ATOM 784 ND2 ASN A 56 4.049 -10.001 2.407 1.00 0.00 N ATOM 0 H ASN A 56 1.169 -7.856 2.449 1.00 0.00 H new ATOM 0 HA ASN A 56 1.950 -7.783 5.021 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.878 -7.306 2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.229 -8.099 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.875 -10.912 1.984 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.001 -9.639 2.465 1.00 0.00 H new ATOM 791 N PRO A 57 3.372 -5.682 5.644 1.00 0.00 N ATOM 792 CA PRO A 57 3.839 -4.384 6.101 1.00 0.00 C ATOM 793 C PRO A 57 5.054 -3.923 5.292 1.00 0.00 C ATOM 794 O PRO A 57 5.605 -4.689 4.503 1.00 0.00 O ATOM 795 CB PRO A 57 4.145 -4.574 7.577 1.00 0.00 C ATOM 796 CG PRO A 57 4.282 -6.074 7.785 1.00 0.00 C ATOM 797 CD PRO A 57 3.723 -6.768 6.554 1.00 0.00 C ATOM 0 HA PRO A 57 3.099 -3.596 5.960 1.00 0.00 H new ATOM 0 HB2 PRO A 57 5.063 -4.056 7.855 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.347 -4.165 8.197 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.327 -6.345 7.934 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.741 -6.387 8.678 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.459 -7.436 6.108 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.852 -7.374 6.802 1.00 0.00 H new