USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 294 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 30 ASN :FLIP amide:sc= -2.03 F(o=-4.2!,f=-3.6) USER MOD Set 1.2: A 34 GLN : amide:sc= -1.53! C(o=-3.6!,f=-5.5!) USER MOD Set 2.1: A 25 TYR OH : rot 70:sc= 0.702 USER MOD Set 2.2: A 35 GLN : amide:sc= -4.12! C(o=-3.4!,f=-14!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -23:sc= 0.116 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0425 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 1.27 K(o=1.3,f=-9.2!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.23 F(o=-2.4!,f=-0.23) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : +bothHN:sc= 1.67 K(o=1.7,f=-6.1!) USER MOD Single : A 47 MET CE :methyl -167:sc= -0.333 (180deg=-0.949) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -3.881 -0.841 -5.244 1.00 0.00 N ATOM 100 CA LYS A 8 -5.254 -0.415 -5.431 1.00 0.00 C ATOM 101 C LYS A 8 -5.355 1.056 -5.072 1.00 0.00 C ATOM 102 O LYS A 8 -5.029 1.457 -3.958 1.00 0.00 O ATOM 103 CB LYS A 8 -6.220 -1.256 -4.591 1.00 0.00 C ATOM 104 CG LYS A 8 -6.469 -2.640 -5.171 1.00 0.00 C ATOM 105 CD LYS A 8 -6.911 -2.559 -6.625 1.00 0.00 C ATOM 106 CE LYS A 8 -7.242 -3.930 -7.190 1.00 0.00 C ATOM 107 NZ LYS A 8 -7.483 -3.889 -8.656 1.00 0.00 N ATOM 0 HA LYS A 8 -5.539 -0.559 -6.473 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.820 -1.358 -3.582 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.170 -0.729 -4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.559 -3.236 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.233 -3.150 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.785 -1.912 -6.704 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.121 -2.101 -7.220 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.423 -4.616 -6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.126 -4.324 -6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.705 -4.846 -8.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.282 -3.255 -8.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.631 -3.538 -9.138 1.00 0.00 H new ATOM 121 N ALA A 9 -5.825 1.850 -6.018 1.00 0.00 N ATOM 122 CA ALA A 9 -5.640 3.289 -5.959 1.00 0.00 C ATOM 123 C ALA A 9 -6.561 3.970 -4.952 1.00 0.00 C ATOM 124 O ALA A 9 -7.789 3.889 -5.034 1.00 0.00 O ATOM 125 CB ALA A 9 -5.835 3.891 -7.344 1.00 0.00 C ATOM 0 H ALA A 9 -6.338 1.522 -6.837 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.621 3.466 -5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.695 4.971 -7.294 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.107 3.462 -8.033 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.842 3.672 -7.698 1.00 0.00 H new ATOM 131 N CYS A 10 -5.931 4.632 -3.997 1.00 0.00 N ATOM 132 CA CYS A 10 -6.605 5.547 -3.094 1.00 0.00 C ATOM 133 C CYS A 10 -5.831 6.858 -3.122 1.00 0.00 C ATOM 134 O CYS A 10 -4.613 6.843 -3.286 1.00 0.00 O ATOM 135 CB CYS A 10 -6.636 4.959 -1.674 1.00 0.00 C ATOM 136 SG CYS A 10 -7.361 6.054 -0.402 1.00 0.00 S ATOM 0 H CYS A 10 -4.929 4.548 -3.826 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.638 5.712 -3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.201 4.027 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.617 4.708 -1.378 1.00 0.00 H new ATOM 141 N THR A 11 -6.504 7.986 -2.966 1.00 0.00 N ATOM 142 CA THR A 11 -5.838 9.271 -3.090 1.00 0.00 C ATOM 143 C THR A 11 -6.505 10.329 -2.214 1.00 0.00 C ATOM 144 O THR A 11 -7.034 11.326 -2.700 1.00 0.00 O ATOM 145 CB THR A 11 -5.812 9.745 -4.562 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.395 8.670 -5.416 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.860 10.916 -4.741 1.00 0.00 C ATOM 0 H THR A 11 -7.501 8.038 -2.755 1.00 0.00 H new ATOM 0 HA THR A 11 -4.812 9.137 -2.748 1.00 0.00 H new ATOM 0 HB THR A 11 -6.819 10.064 -4.829 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.383 8.977 -6.346 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.861 11.229 -5.785 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.182 11.746 -4.113 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.853 10.613 -4.454 1.00 0.00 H new ATOM 155 N ARG A 12 -6.487 10.092 -0.914 1.00 0.00 N ATOM 156 CA ARG A 12 -6.989 11.066 0.046 1.00 0.00 C ATOM 157 C ARG A 12 -5.853 11.970 0.501 1.00 0.00 C ATOM 158 O ARG A 12 -6.071 13.019 1.107 1.00 0.00 O ATOM 159 CB ARG A 12 -7.588 10.345 1.251 1.00 0.00 C ATOM 160 CG ARG A 12 -6.563 9.559 2.058 1.00 0.00 C ATOM 161 CD ARG A 12 -7.213 8.830 3.220 1.00 0.00 C ATOM 162 NE ARG A 12 -8.095 7.755 2.770 1.00 0.00 N ATOM 163 CZ ARG A 12 -9.329 7.566 3.230 1.00 0.00 C ATOM 164 NH1 ARG A 12 -9.873 8.446 4.061 1.00 0.00 N ATOM 165 NH2 ARG A 12 -10.031 6.515 2.829 1.00 0.00 N ATOM 0 H ARG A 12 -6.130 9.233 -0.496 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.762 11.670 -0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.067 11.077 1.901 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.367 9.665 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.062 8.840 1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.797 10.237 2.435 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.439 8.417 3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.784 9.540 3.819 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.744 7.111 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.345 9.270 4.349 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.819 8.299 4.412 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.625 5.852 2.168 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.977 6.369 3.181 1.00 0.00 H new ATOM 179 N GLU A 13 -4.641 11.541 0.181 1.00 0.00 N ATOM 180 CA GLU A 13 -3.419 12.175 0.642 1.00 0.00 C ATOM 181 C GLU A 13 -2.254 11.494 -0.060 1.00 0.00 C ATOM 182 O GLU A 13 -2.409 10.364 -0.526 1.00 0.00 O ATOM 183 CB GLU A 13 -3.306 12.015 2.165 1.00 0.00 C ATOM 184 CG GLU A 13 -2.107 12.701 2.796 1.00 0.00 C ATOM 185 CD GLU A 13 -2.118 12.576 4.304 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.702 13.455 4.967 1.00 0.00 O ATOM 187 OE2 GLU A 13 -1.571 11.583 4.834 1.00 0.00 O ATOM 0 H GLU A 13 -4.479 10.730 -0.416 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.417 13.241 0.413 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.213 12.407 2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.263 10.952 2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.189 12.265 2.402 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.104 13.755 2.519 1.00 0.00 H new ATOM 195 N TRP A 14 -1.111 12.151 -0.168 1.00 0.00 N ATOM 196 CA TRP A 14 0.034 11.519 -0.804 1.00 0.00 C ATOM 197 C TRP A 14 1.202 11.401 0.166 1.00 0.00 C ATOM 198 O TRP A 14 1.995 12.327 0.326 1.00 0.00 O ATOM 199 CB TRP A 14 0.458 12.302 -2.052 1.00 0.00 C ATOM 200 CG TRP A 14 1.585 11.655 -2.806 1.00 0.00 C ATOM 201 CD1 TRP A 14 2.920 11.935 -2.692 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.477 10.617 -3.786 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.643 11.133 -3.539 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.782 10.317 -4.223 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.404 9.906 -4.338 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.041 9.342 -5.182 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.664 8.941 -5.293 1.00 0.00 C ATOM 208 CH2 TRP A 14 1.973 8.667 -5.705 1.00 0.00 C ATOM 0 H TRP A 14 -0.952 13.101 0.168 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.263 10.514 -1.105 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.400 12.407 -2.715 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.758 13.308 -1.757 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.342 12.678 -2.032 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.658 11.143 -3.642 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.609 10.108 -4.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.050 9.126 -5.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.156 8.390 -5.728 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.143 7.906 -6.452 1.00 0.00 H new ATOM 219 N TYR A 15 1.274 10.260 0.831 1.00 0.00 N ATOM 220 CA TYR A 15 2.447 9.865 1.569 1.00 0.00 C ATOM 221 C TYR A 15 2.879 8.547 0.995 1.00 0.00 C ATOM 222 O TYR A 15 2.301 7.512 1.322 1.00 0.00 O ATOM 223 CB TYR A 15 2.159 9.738 3.066 1.00 0.00 C ATOM 224 CG TYR A 15 2.317 11.030 3.831 1.00 0.00 C ATOM 225 CD1 TYR A 15 1.370 12.038 3.742 1.00 0.00 C ATOM 226 CD2 TYR A 15 3.419 11.234 4.650 1.00 0.00 C ATOM 227 CE1 TYR A 15 1.511 13.215 4.451 1.00 0.00 C ATOM 228 CE2 TYR A 15 3.570 12.407 5.361 1.00 0.00 C ATOM 229 CZ TYR A 15 2.614 13.395 5.258 1.00 0.00 C ATOM 230 OH TYR A 15 2.759 14.562 5.973 1.00 0.00 O ATOM 0 H TYR A 15 0.512 9.583 0.870 1.00 0.00 H new ATOM 0 HA TYR A 15 3.230 10.618 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.142 9.370 3.200 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.828 8.990 3.493 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.507 11.901 3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.170 10.462 4.732 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.762 13.989 4.374 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.433 12.550 5.995 1.00 0.00 H new ATOM 0 HH TYR A 15 3.590 14.527 6.492 1.00 0.00 H new ATOM 240 N PRO A 16 3.885 8.543 0.148 1.00 0.00 N ATOM 241 CA PRO A 16 4.242 7.341 -0.566 1.00 0.00 C ATOM 242 C PRO A 16 5.082 6.407 0.288 1.00 0.00 C ATOM 243 O PRO A 16 5.976 6.844 1.014 1.00 0.00 O ATOM 244 CB PRO A 16 5.014 7.886 -1.756 1.00 0.00 C ATOM 245 CG PRO A 16 5.660 9.134 -1.260 1.00 0.00 C ATOM 246 CD PRO A 16 4.750 9.687 -0.193 1.00 0.00 C ATOM 0 HA PRO A 16 3.385 6.733 -0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.757 7.169 -2.106 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.350 8.092 -2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.651 8.925 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.791 9.852 -2.070 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.313 10.037 0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.170 10.534 -0.560 1.00 0.00 H new ATOM 254 N VAL A 17 4.784 5.121 0.209 1.00 0.00 N ATOM 255 CA VAL A 17 5.475 4.127 1.015 1.00 0.00 C ATOM 256 C VAL A 17 5.681 2.849 0.217 1.00 0.00 C ATOM 257 O VAL A 17 5.284 2.754 -0.946 1.00 0.00 O ATOM 258 CB VAL A 17 4.708 3.785 2.318 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.490 5.019 3.174 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.379 3.106 2.015 1.00 0.00 C ATOM 0 H VAL A 17 4.066 4.739 -0.407 1.00 0.00 H new ATOM 0 HA VAL A 17 6.436 4.562 1.290 1.00 0.00 H new ATOM 0 HB VAL A 17 5.327 3.087 2.882 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.949 4.743 4.079 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.454 5.449 3.444 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.909 5.752 2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.865 2.879 2.949 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.760 3.771 1.413 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.559 2.182 1.466 1.00 0.00 H new ATOM 270 N CYS A 18 6.298 1.870 0.846 1.00 0.00 N ATOM 271 CA CYS A 18 6.548 0.598 0.207 1.00 0.00 C ATOM 272 C CYS A 18 6.043 -0.543 1.073 1.00 0.00 C ATOM 273 O CYS A 18 6.264 -0.557 2.285 1.00 0.00 O ATOM 274 CB CYS A 18 8.042 0.430 -0.052 1.00 0.00 C ATOM 275 SG CYS A 18 8.469 -1.050 -1.023 1.00 0.00 S ATOM 0 H CYS A 18 6.637 1.934 1.806 1.00 0.00 H new ATOM 0 HA CYS A 18 6.014 0.577 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.410 1.313 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.563 0.386 0.905 1.00 0.00 H new ATOM 280 N GLY A 19 5.354 -1.484 0.449 1.00 0.00 N ATOM 281 CA GLY A 19 4.927 -2.676 1.145 1.00 0.00 C ATOM 282 C GLY A 19 6.042 -3.691 1.193 1.00 0.00 C ATOM 283 O GLY A 19 6.828 -3.772 0.250 1.00 0.00 O ATOM 0 H GLY A 19 5.082 -1.442 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.617 -2.421 2.158 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.059 -3.105 0.644 1.00 0.00 H new ATOM 287 N SER A 20 6.088 -4.475 2.271 1.00 0.00 N ATOM 288 CA SER A 20 7.197 -5.397 2.551 1.00 0.00 C ATOM 289 C SER A 20 7.420 -6.413 1.429 1.00 0.00 C ATOM 290 O SER A 20 8.449 -7.083 1.393 1.00 0.00 O ATOM 291 CB SER A 20 6.944 -6.128 3.873 1.00 0.00 C ATOM 292 OG SER A 20 8.097 -6.819 4.320 1.00 0.00 O ATOM 0 H SER A 20 5.355 -4.491 2.980 1.00 0.00 H new ATOM 0 HA SER A 20 8.103 -4.796 2.622 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.633 -5.410 4.632 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.123 -6.834 3.747 1.00 0.00 H new ATOM 0 HG SER A 20 8.685 -7.002 3.557 1.00 0.00 H new ATOM 298 N ASP A 21 6.461 -6.530 0.522 1.00 0.00 N ATOM 299 CA ASP A 21 6.613 -7.397 -0.642 1.00 0.00 C ATOM 300 C ASP A 21 7.520 -6.726 -1.678 1.00 0.00 C ATOM 301 O ASP A 21 7.944 -7.340 -2.655 1.00 0.00 O ATOM 302 CB ASP A 21 5.234 -7.697 -1.242 1.00 0.00 C ATOM 303 CG ASP A 21 5.266 -8.785 -2.296 1.00 0.00 C ATOM 304 OD1 ASP A 21 5.334 -8.456 -3.494 1.00 0.00 O ATOM 305 OD2 ASP A 21 5.205 -9.979 -1.925 1.00 0.00 O ATOM 0 H ASP A 21 5.569 -6.037 0.568 1.00 0.00 H new ATOM 0 HA ASP A 21 7.075 -8.337 -0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.554 -7.994 -0.443 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.830 -6.785 -1.682 1.00 0.00 H new ATOM 311 N GLY A 22 7.839 -5.464 -1.425 1.00 0.00 N ATOM 312 CA GLY A 22 8.643 -4.686 -2.344 1.00 0.00 C ATOM 313 C GLY A 22 7.779 -3.915 -3.315 1.00 0.00 C ATOM 314 O GLY A 22 8.201 -3.604 -4.425 1.00 0.00 O ATOM 0 H GLY A 22 7.550 -4.960 -0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.271 -3.993 -1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.311 -5.348 -2.895 1.00 0.00 H new ATOM 318 N VAL A 23 6.558 -3.612 -2.892 1.00 0.00 N ATOM 319 CA VAL A 23 5.583 -2.984 -3.769 1.00 0.00 C ATOM 320 C VAL A 23 5.372 -1.504 -3.417 1.00 0.00 C ATOM 321 O VAL A 23 5.353 -1.134 -2.244 1.00 0.00 O ATOM 322 CB VAL A 23 4.254 -3.772 -3.731 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.821 -4.048 -2.302 1.00 0.00 C ATOM 324 CG2 VAL A 23 3.160 -3.051 -4.504 1.00 0.00 C ATOM 0 H VAL A 23 6.221 -3.792 -1.946 1.00 0.00 H new ATOM 0 HA VAL A 23 5.971 -3.010 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 23 4.427 -4.731 -4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.883 -4.604 -2.307 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.588 -4.635 -1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.681 -3.104 -1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.239 -3.632 -4.458 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.992 -2.068 -4.065 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.465 -2.936 -5.544 1.00 0.00 H new ATOM 334 N THR A 24 5.203 -0.672 -4.442 1.00 0.00 N ATOM 335 CA THR A 24 5.058 0.769 -4.266 1.00 0.00 C ATOM 336 C THR A 24 3.620 1.142 -3.938 1.00 0.00 C ATOM 337 O THR A 24 2.691 0.766 -4.653 1.00 0.00 O ATOM 338 CB THR A 24 5.442 1.513 -5.559 1.00 0.00 C ATOM 339 OG1 THR A 24 6.756 1.135 -5.974 1.00 0.00 O ATOM 340 CG2 THR A 24 5.373 3.016 -5.368 1.00 0.00 C ATOM 0 H THR A 24 5.163 -0.977 -5.414 1.00 0.00 H new ATOM 0 HA THR A 24 5.716 1.055 -3.445 1.00 0.00 H new ATOM 0 HB THR A 24 4.726 1.234 -6.332 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.989 1.613 -6.797 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.649 3.514 -6.297 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.358 3.301 -5.091 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.062 3.314 -4.578 1.00 0.00 H new ATOM 348 N TYR A 25 3.443 1.880 -2.849 1.00 0.00 N ATOM 349 CA TYR A 25 2.136 2.339 -2.449 1.00 0.00 C ATOM 350 C TYR A 25 2.039 3.853 -2.464 1.00 0.00 C ATOM 351 O TYR A 25 2.953 4.559 -2.036 1.00 0.00 O ATOM 352 CB TYR A 25 1.818 1.791 -1.076 1.00 0.00 C ATOM 353 CG TYR A 25 1.476 0.332 -1.130 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.314 -0.095 -1.751 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.326 -0.619 -0.598 1.00 0.00 C ATOM 356 CE1 TYR A 25 0.006 -1.434 -1.840 1.00 0.00 C ATOM 357 CE2 TYR A 25 2.022 -1.959 -0.677 1.00 0.00 C ATOM 358 CZ TYR A 25 0.861 -2.360 -1.303 1.00 0.00 C ATOM 359 OH TYR A 25 0.566 -3.698 -1.397 1.00 0.00 O ATOM 0 H TYR A 25 4.199 2.170 -2.229 1.00 0.00 H new ATOM 0 HA TYR A 25 1.404 1.972 -3.168 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.673 1.941 -0.417 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.983 2.345 -0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.362 0.634 -2.172 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.240 -0.307 -0.114 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.903 -1.752 -2.329 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.690 -2.693 -0.251 1.00 0.00 H new ATOM 0 HH TYR A 25 0.658 -3.989 -2.328 1.00 0.00 H new ATOM 369 N SER A 26 0.910 4.330 -2.966 1.00 0.00 N ATOM 370 CA SER A 26 0.664 5.748 -3.155 1.00 0.00 C ATOM 371 C SER A 26 0.487 6.484 -1.826 1.00 0.00 C ATOM 372 O SER A 26 0.785 7.674 -1.728 1.00 0.00 O ATOM 373 CB SER A 26 -0.578 5.915 -4.030 1.00 0.00 C ATOM 374 OG SER A 26 -0.370 5.349 -5.312 1.00 0.00 O ATOM 0 H SER A 26 0.133 3.736 -3.256 1.00 0.00 H new ATOM 0 HA SER A 26 1.532 6.190 -3.643 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.433 5.437 -3.551 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.819 6.973 -4.129 1.00 0.00 H new ATOM 0 HG SER A 26 -1.177 5.465 -5.856 1.00 0.00 H new ATOM 380 N ASN A 27 0.004 5.773 -0.810 1.00 0.00 N ATOM 381 CA ASN A 27 -0.255 6.367 0.497 1.00 0.00 C ATOM 382 C ASN A 27 -0.658 5.292 1.504 1.00 0.00 C ATOM 383 O ASN A 27 -0.885 4.142 1.117 1.00 0.00 O ATOM 384 CB ASN A 27 -1.339 7.457 0.395 1.00 0.00 C ATOM 385 CG ASN A 27 -2.631 6.977 -0.244 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.045 5.835 -0.074 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.273 7.851 -0.997 1.00 0.00 N ATOM 0 H ASN A 27 -0.217 4.779 -0.869 1.00 0.00 H new ATOM 0 HA ASN A 27 0.664 6.836 0.849 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.557 7.835 1.394 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.947 8.293 -0.184 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.142 7.585 -1.459 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.900 8.793 -1.116 1.00 0.00 H new ATOM 394 N PRO A 28 -0.722 5.626 2.805 1.00 0.00 N ATOM 395 CA PRO A 28 -1.152 4.681 3.840 1.00 0.00 C ATOM 396 C PRO A 28 -2.484 4.013 3.502 1.00 0.00 C ATOM 397 O PRO A 28 -2.639 2.810 3.686 1.00 0.00 O ATOM 398 CB PRO A 28 -1.287 5.551 5.088 1.00 0.00 C ATOM 399 CG PRO A 28 -0.344 6.681 4.861 1.00 0.00 C ATOM 400 CD PRO A 28 -0.346 6.933 3.380 1.00 0.00 C ATOM 0 HA PRO A 28 -0.446 3.859 3.957 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.309 5.907 5.214 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.029 4.994 5.989 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.661 7.569 5.408 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.657 6.430 5.212 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.059 7.711 3.107 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.633 7.259 3.028 1.00 0.00 H new ATOM 408 N CYS A 29 -3.425 4.802 2.991 1.00 0.00 N ATOM 409 CA CYS A 29 -4.739 4.302 2.584 1.00 0.00 C ATOM 410 C CYS A 29 -4.605 3.149 1.590 1.00 0.00 C ATOM 411 O CYS A 29 -5.266 2.119 1.723 1.00 0.00 O ATOM 412 CB CYS A 29 -5.548 5.447 1.960 1.00 0.00 C ATOM 413 SG CYS A 29 -7.194 4.983 1.320 1.00 0.00 S ATOM 0 H CYS A 29 -3.301 5.804 2.847 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.258 3.925 3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.675 6.230 2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.967 5.877 1.144 1.00 0.00 H new ATOM 418 N ASN A 30 -3.730 3.329 0.609 1.00 0.00 N ATOM 419 CA ASN A 30 -3.491 2.333 -0.424 1.00 0.00 C ATOM 420 C ASN A 30 -2.945 1.053 0.203 1.00 0.00 C ATOM 421 O ASN A 30 -3.439 -0.041 -0.068 1.00 0.00 O ATOM 422 CB ASN A 30 -2.474 2.908 -1.420 1.00 0.00 C ATOM 423 CG ASN A 30 -2.319 2.115 -2.713 1.00 0.00 C ATOM 424 OD1 ASN A 30 -2.551 0.814 -2.675 1.00 0.00 O flip ATOM 425 ND2 ASN A 30 -1.978 2.682 -3.750 1.00 0.00 N flip ATOM 0 H ASN A 30 -3.165 4.172 0.508 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.422 2.093 -0.938 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.769 3.927 -1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.502 2.968 -0.930 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.806 3.687 -3.749 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.867 2.147 -4.611 1.00 0.00 H new ATOM 432 N PHE A 31 -1.951 1.209 1.070 1.00 0.00 N ATOM 433 CA PHE A 31 -1.326 0.075 1.731 1.00 0.00 C ATOM 434 C PHE A 31 -2.310 -0.603 2.675 1.00 0.00 C ATOM 435 O PHE A 31 -2.482 -1.811 2.631 1.00 0.00 O ATOM 436 CB PHE A 31 -0.072 0.529 2.499 1.00 0.00 C ATOM 437 CG PHE A 31 0.587 -0.559 3.312 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.197 -0.794 4.622 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.595 -1.342 2.771 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.795 -1.788 5.371 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.198 -2.335 3.517 1.00 0.00 C ATOM 442 CZ PHE A 31 1.796 -2.558 4.817 1.00 0.00 C ATOM 0 H PHE A 31 -1.561 2.115 1.331 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.027 -0.646 0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.653 0.924 1.787 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.344 1.349 3.164 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.584 -0.192 5.062 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.913 -1.173 1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.479 -1.962 6.389 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.983 -2.936 3.083 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.265 -3.336 5.401 1.00 0.00 H new ATOM 452 N SER A 32 -2.981 0.195 3.496 1.00 0.00 N ATOM 453 CA SER A 32 -3.856 -0.330 4.532 1.00 0.00 C ATOM 454 C SER A 32 -5.025 -1.095 3.925 1.00 0.00 C ATOM 455 O SER A 32 -5.271 -2.243 4.286 1.00 0.00 O ATOM 456 CB SER A 32 -4.368 0.812 5.417 1.00 0.00 C ATOM 457 OG SER A 32 -5.076 0.317 6.542 1.00 0.00 O ATOM 0 H SER A 32 -2.934 1.213 3.462 1.00 0.00 H new ATOM 0 HA SER A 32 -3.282 -1.024 5.145 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.527 1.419 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.019 1.463 4.833 1.00 0.00 H new ATOM 0 HG SER A 32 -5.389 1.068 7.088 1.00 0.00 H new ATOM 463 N ALA A 33 -5.716 -0.476 2.970 1.00 0.00 N ATOM 464 CA ALA A 33 -6.904 -1.085 2.390 1.00 0.00 C ATOM 465 C ALA A 33 -6.546 -2.317 1.576 1.00 0.00 C ATOM 466 O ALA A 33 -7.161 -3.377 1.718 1.00 0.00 O ATOM 467 CB ALA A 33 -7.647 -0.075 1.533 1.00 0.00 C ATOM 0 H ALA A 33 -5.475 0.438 2.587 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.557 -1.401 3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.533 -0.543 1.105 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.946 0.774 2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.996 0.270 0.730 1.00 0.00 H new ATOM 473 N GLN A 34 -5.514 -2.197 0.757 1.00 0.00 N ATOM 474 CA GLN A 34 -5.104 -3.304 -0.086 1.00 0.00 C ATOM 475 C GLN A 34 -4.594 -4.467 0.761 1.00 0.00 C ATOM 476 O GLN A 34 -4.763 -5.630 0.410 1.00 0.00 O ATOM 477 CB GLN A 34 -4.043 -2.837 -1.078 1.00 0.00 C ATOM 478 CG GLN A 34 -3.343 -3.967 -1.801 1.00 0.00 C ATOM 479 CD GLN A 34 -2.803 -3.547 -3.144 1.00 0.00 C ATOM 480 OE1 GLN A 34 -2.474 -2.381 -3.358 1.00 0.00 O ATOM 481 NE2 GLN A 34 -2.718 -4.496 -4.058 1.00 0.00 N ATOM 0 H GLN A 34 -4.951 -1.352 0.659 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.968 -3.659 -0.648 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.510 -2.182 -1.813 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.300 -2.242 -0.547 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.524 -4.337 -1.184 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.040 -4.794 -1.936 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.003 -5.449 -3.832 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.367 -4.276 -4.990 1.00 0.00 H new ATOM 490 N GLN A 35 -3.998 -4.142 1.891 1.00 0.00 N ATOM 491 CA GLN A 35 -3.410 -5.149 2.765 1.00 0.00 C ATOM 492 C GLN A 35 -4.473 -5.861 3.582 1.00 0.00 C ATOM 493 O GLN A 35 -4.489 -7.087 3.651 1.00 0.00 O ATOM 494 CB GLN A 35 -2.359 -4.511 3.670 1.00 0.00 C ATOM 495 CG GLN A 35 -0.913 -4.642 3.180 1.00 0.00 C ATOM 496 CD GLN A 35 -0.699 -4.400 1.693 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.526 -4.711 0.842 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.440 -3.835 1.376 1.00 0.00 N ATOM 0 H GLN A 35 -3.906 -3.185 2.231 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.923 -5.899 2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.593 -3.453 3.783 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.433 -4.961 4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.294 -3.939 3.737 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.555 -5.643 3.422 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.108 -3.588 2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.659 -3.642 0.399 1.00 0.00 H new ATOM 507 N GLU A 36 -5.380 -5.097 4.180 1.00 0.00 N ATOM 508 CA GLU A 36 -6.447 -5.678 4.986 1.00 0.00 C ATOM 509 C GLU A 36 -7.328 -6.584 4.132 1.00 0.00 C ATOM 510 O GLU A 36 -7.881 -7.570 4.620 1.00 0.00 O ATOM 511 CB GLU A 36 -7.299 -4.582 5.643 1.00 0.00 C ATOM 512 CG GLU A 36 -7.973 -3.660 4.641 1.00 0.00 C ATOM 513 CD GLU A 36 -8.871 -2.626 5.285 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.352 -1.617 5.805 1.00 0.00 O ATOM 515 OE2 GLU A 36 -10.105 -2.804 5.244 1.00 0.00 O ATOM 0 H GLU A 36 -5.398 -4.079 4.123 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.986 -6.274 5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.062 -5.049 6.266 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.667 -3.989 6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.208 -3.151 4.055 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.561 -4.259 3.946 1.00 0.00 H new ATOM 523 N GLN A 37 -7.444 -6.253 2.854 1.00 0.00 N ATOM 524 CA GLN A 37 -8.300 -7.010 1.959 1.00 0.00 C ATOM 525 C GLN A 37 -7.534 -8.098 1.202 1.00 0.00 C ATOM 526 O GLN A 37 -8.069 -9.178 0.959 1.00 0.00 O ATOM 527 CB GLN A 37 -8.971 -6.059 0.972 1.00 0.00 C ATOM 528 CG GLN A 37 -9.865 -5.026 1.644 1.00 0.00 C ATOM 529 CD GLN A 37 -10.158 -3.835 0.754 1.00 0.00 C ATOM 530 OE1 GLN A 37 -9.213 -3.494 -0.107 1.00 0.00 O flip ATOM 531 NE2 GLN A 37 -11.218 -3.217 0.851 1.00 0.00 N flip ATOM 0 H GLN A 37 -6.958 -5.469 2.418 1.00 0.00 H new ATOM 0 HA GLN A 37 -9.053 -7.512 2.566 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.203 -5.544 0.395 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.565 -6.639 0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.804 -5.498 1.933 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.387 -4.680 2.561 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.921 -3.513 1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.394 -2.409 0.254 1.00 0.00 H new ATOM 540 N CYS A 38 -6.279 -7.839 0.850 1.00 0.00 N ATOM 541 CA CYS A 38 -5.556 -8.742 -0.044 1.00 0.00 C ATOM 542 C CYS A 38 -4.288 -9.330 0.584 1.00 0.00 C ATOM 543 O CYS A 38 -4.217 -10.542 0.801 1.00 0.00 O ATOM 544 CB CYS A 38 -5.210 -8.019 -1.340 1.00 0.00 C ATOM 545 SG CYS A 38 -6.655 -7.298 -2.187 1.00 0.00 S ATOM 0 H CYS A 38 -5.747 -7.027 1.162 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.220 -9.582 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.494 -7.226 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.716 -8.718 -2.015 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.267 -6.702 -3.276 1.00 0.00 H new ATOM 550 N ASP A 39 -3.292 -8.491 0.868 1.00 0.00 N ATOM 551 CA ASP A 39 -1.987 -8.973 1.328 1.00 0.00 C ATOM 552 C ASP A 39 -1.680 -8.501 2.747 1.00 0.00 C ATOM 553 O ASP A 39 -0.841 -7.628 2.950 1.00 0.00 O ATOM 554 CB ASP A 39 -0.878 -8.506 0.377 1.00 0.00 C ATOM 555 CG ASP A 39 -0.649 -9.462 -0.777 1.00 0.00 C ATOM 556 OD1 ASP A 39 -1.506 -9.535 -1.686 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.404 -10.140 -0.792 1.00 0.00 O ATOM 0 H ASP A 39 -3.362 -7.477 0.788 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.026 -10.062 1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.135 -7.523 -0.018 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.050 -8.392 0.937 1.00 0.00 H new ATOM 563 N PRO A 40 -2.329 -9.103 3.758 1.00 0.00 N ATOM 564 CA PRO A 40 -2.213 -8.671 5.156 1.00 0.00 C ATOM 565 C PRO A 40 -0.864 -9.025 5.771 1.00 0.00 C ATOM 566 O PRO A 40 -0.514 -8.539 6.846 1.00 0.00 O ATOM 567 CB PRO A 40 -3.333 -9.441 5.877 1.00 0.00 C ATOM 568 CG PRO A 40 -4.135 -10.101 4.803 1.00 0.00 C ATOM 569 CD PRO A 40 -3.216 -10.264 3.632 1.00 0.00 C ATOM 0 HA PRO A 40 -2.295 -7.587 5.241 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.919 -10.179 6.565 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.952 -8.766 6.468 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.513 -11.067 5.138 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.001 -9.495 4.536 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.664 -11.203 3.677 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.759 -10.259 2.687 1.00 0.00 H new ATOM 577 N ASN A 41 -0.120 -9.880 5.085 1.00 0.00 N ATOM 578 CA ASN A 41 1.084 -10.475 5.652 1.00 0.00 C ATOM 579 C ASN A 41 2.266 -9.509 5.648 1.00 0.00 C ATOM 580 O ASN A 41 3.210 -9.683 6.417 1.00 0.00 O ATOM 581 CB ASN A 41 1.460 -11.748 4.883 1.00 0.00 C ATOM 582 CG ASN A 41 0.338 -12.768 4.845 1.00 0.00 C ATOM 583 OD1 ASN A 41 -0.445 -12.839 5.909 1.00 0.00 O flip ATOM 584 ND2 ASN A 41 0.184 -13.498 3.867 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.329 -10.179 4.132 1.00 0.00 H new ATOM 0 HA ASN A 41 0.859 -10.720 6.690 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.737 -11.482 3.863 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.339 -12.199 5.344 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.808 -13.414 3.065 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.568 -14.187 3.858 1.00 0.00 H new ATOM 591 N ILE A 42 2.222 -8.489 4.802 1.00 0.00 N ATOM 592 CA ILE A 42 3.362 -7.593 4.671 1.00 0.00 C ATOM 593 C ILE A 42 3.207 -6.354 5.550 1.00 0.00 C ATOM 594 O ILE A 42 2.093 -5.931 5.866 1.00 0.00 O ATOM 595 CB ILE A 42 3.603 -7.153 3.209 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.554 -6.146 2.749 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.599 -8.359 2.287 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.704 -5.743 1.299 1.00 0.00 C ATOM 0 H ILE A 42 1.425 -8.264 4.206 1.00 0.00 H new ATOM 0 HA ILE A 42 4.228 -8.164 5.004 1.00 0.00 H new ATOM 0 HB ILE A 42 4.579 -6.670 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.562 -6.572 2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.617 -5.255 3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.770 -8.033 1.261 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.389 -9.048 2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.635 -8.863 2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.926 -5.025 1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.683 -5.288 1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.611 -6.625 0.665 1.00 0.00 H new ATOM 610 N THR A 43 4.337 -5.787 5.936 1.00 0.00 N ATOM 611 CA THR A 43 4.369 -4.575 6.741 1.00 0.00 C ATOM 612 C THR A 43 4.931 -3.429 5.916 1.00 0.00 C ATOM 613 O THR A 43 5.432 -3.652 4.815 1.00 0.00 O ATOM 614 CB THR A 43 5.228 -4.774 8.007 1.00 0.00 C ATOM 615 OG1 THR A 43 6.494 -5.350 7.660 1.00 0.00 O ATOM 616 CG2 THR A 43 4.519 -5.670 9.009 1.00 0.00 C ATOM 0 H THR A 43 5.260 -6.153 5.701 1.00 0.00 H new ATOM 0 HA THR A 43 3.351 -4.341 7.051 1.00 0.00 H new ATOM 0 HB THR A 43 5.387 -3.797 8.464 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.032 -5.470 8.470 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.145 -5.795 9.892 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.571 -5.215 9.297 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.331 -6.644 8.557 1.00 0.00 H new ATOM 624 N ILE A 44 4.812 -2.203 6.406 1.00 0.00 N ATOM 625 CA ILE A 44 5.412 -1.070 5.721 1.00 0.00 C ATOM 626 C ILE A 44 6.931 -1.203 5.756 1.00 0.00 C ATOM 627 O ILE A 44 7.542 -1.216 6.825 1.00 0.00 O ATOM 628 CB ILE A 44 5.002 0.274 6.363 1.00 0.00 C ATOM 629 CG1 ILE A 44 3.479 0.420 6.368 1.00 0.00 C ATOM 630 CG2 ILE A 44 5.643 1.436 5.616 1.00 0.00 C ATOM 631 CD1 ILE A 44 2.987 1.672 7.065 1.00 0.00 C ATOM 0 H ILE A 44 4.312 -1.970 7.264 1.00 0.00 H new ATOM 0 HA ILE A 44 5.053 -1.074 4.692 1.00 0.00 H new ATOM 0 HB ILE A 44 5.355 0.287 7.394 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.120 0.424 5.339 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.041 -0.451 6.855 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.345 2.376 6.080 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.728 1.340 5.656 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.316 1.425 4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.898 1.705 7.028 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.314 1.662 8.105 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.394 2.551 6.565 1.00 0.00 H new ATOM 643 N ALA A 45 7.528 -1.293 4.579 1.00 0.00 N ATOM 644 CA ALA A 45 8.960 -1.509 4.465 1.00 0.00 C ATOM 645 C ALA A 45 9.719 -0.219 4.718 1.00 0.00 C ATOM 646 O ALA A 45 10.639 -0.181 5.532 1.00 0.00 O ATOM 647 CB ALA A 45 9.309 -2.076 3.096 1.00 0.00 C ATOM 0 H ALA A 45 7.041 -1.219 3.686 1.00 0.00 H new ATOM 0 HA ALA A 45 9.257 -2.234 5.223 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.386 -2.231 3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.796 -3.027 2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 45 8.995 -1.376 2.322 1.00 0.00 H new ATOM 653 N HIS A 46 9.320 0.841 4.026 1.00 0.00 N ATOM 654 CA HIS A 46 9.954 2.141 4.189 1.00 0.00 C ATOM 655 C HIS A 46 9.101 3.222 3.557 1.00 0.00 C ATOM 656 O HIS A 46 8.207 2.928 2.760 1.00 0.00 O ATOM 657 CB HIS A 46 11.367 2.162 3.571 1.00 0.00 C ATOM 658 CG HIS A 46 11.405 1.971 2.081 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.395 3.017 1.181 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.477 0.846 1.339 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.462 2.536 -0.047 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.513 1.220 0.021 1.00 0.00 N ATOM 0 H HIS A 46 8.560 0.825 3.346 1.00 0.00 H new ATOM 0 HA HIS A 46 10.049 2.332 5.258 1.00 0.00 H new ATOM 0 HB2 HIS A 46 11.840 3.113 3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 46 11.965 1.380 4.039 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.344 4.006 1.426 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.502 -0.166 1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.473 3.122 -0.954 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.570 0.585 -0.776 1.00 0.00 H new ATOM 671 N MET A 47 9.379 4.464 3.927 1.00 0.00 N ATOM 672 CA MET A 47 8.745 5.611 3.304 1.00 0.00 C ATOM 673 C MET A 47 9.358 5.817 1.931 1.00 0.00 C ATOM 674 O MET A 47 10.540 5.530 1.725 1.00 0.00 O ATOM 675 CB MET A 47 8.938 6.871 4.156 1.00 0.00 C ATOM 676 CG MET A 47 8.244 6.824 5.509 1.00 0.00 C ATOM 677 SD MET A 47 6.444 6.827 5.379 1.00 0.00 S ATOM 678 CE MET A 47 6.168 8.354 4.478 1.00 0.00 C ATOM 0 H MET A 47 10.045 4.701 4.662 1.00 0.00 H new ATOM 0 HA MET A 47 7.675 5.426 3.215 1.00 0.00 H new ATOM 0 HB2 MET A 47 10.005 7.029 4.313 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.567 7.732 3.600 1.00 0.00 H new ATOM 0 HG2 MET A 47 8.563 5.929 6.044 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.561 7.681 6.104 1.00 0.00 H new ATOM 0 HE1 MET A 47 5.111 8.615 4.520 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.757 9.153 4.928 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.469 8.223 3.439 1.00 0.00 H new ATOM 688 N GLY A 48 8.565 6.282 0.991 1.00 0.00 N ATOM 689 CA GLY A 48 9.060 6.464 -0.349 1.00 0.00 C ATOM 690 C GLY A 48 8.620 5.344 -1.263 1.00 0.00 C ATOM 691 O GLY A 48 8.482 4.198 -0.832 1.00 0.00 O ATOM 0 H GLY A 48 7.587 6.537 1.130 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.704 7.416 -0.742 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.149 6.513 -0.331 1.00 0.00 H new ATOM 695 N GLU A 49 8.390 5.682 -2.519 1.00 0.00 N ATOM 696 CA GLU A 49 7.950 4.718 -3.516 1.00 0.00 C ATOM 697 C GLU A 49 9.042 3.680 -3.795 1.00 0.00 C ATOM 698 O GLU A 49 10.233 3.974 -3.683 1.00 0.00 O ATOM 699 CB GLU A 49 7.554 5.457 -4.795 1.00 0.00 C ATOM 700 CG GLU A 49 8.666 6.322 -5.372 1.00 0.00 C ATOM 701 CD GLU A 49 8.159 7.334 -6.375 1.00 0.00 C ATOM 702 OE1 GLU A 49 8.316 8.549 -6.127 1.00 0.00 O ATOM 703 OE2 GLU A 49 7.594 6.922 -7.409 1.00 0.00 O ATOM 0 H GLU A 49 8.502 6.630 -2.878 1.00 0.00 H new ATOM 0 HA GLU A 49 7.082 4.181 -3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.247 4.728 -5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.688 6.085 -4.588 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.173 6.844 -4.560 1.00 0.00 H new ATOM 0 HG3 GLU A 49 9.407 5.682 -5.851 1.00 0.00 H new ATOM 711 N CYS A 50 8.629 2.470 -4.138 1.00 0.00 N ATOM 712 CA CYS A 50 9.565 1.388 -4.405 1.00 0.00 C ATOM 713 C CYS A 50 9.784 1.213 -5.904 1.00 0.00 C ATOM 714 O CYS A 50 9.483 0.125 -6.436 1.00 0.00 O ATOM 715 CB CYS A 50 9.049 0.091 -3.779 1.00 0.00 C ATOM 716 SG CYS A 50 9.935 -0.402 -2.264 1.00 0.00 S ATOM 0 H CYS A 50 7.647 2.211 -4.238 1.00 0.00 H new ATOM 0 HA CYS A 50 10.526 1.640 -3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.990 0.207 -3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.129 -0.712 -4.512 1.00 0.00 H new