USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=13 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 34 GLN : amide:sc= -1.85 K(o=-2.5,f=-8.8!) USER MOD Set 1.2: A 38 CYS SG : rot -160:sc= -0.683 USER MOD Set 2.1: A 26 SER OG : rot 84:sc= 0.621 USER MOD Set 2.2: A 30 ASN : amide:sc= -1.39! C(o=-0.76!,f=-6.4!) USER MOD Set 3.1: A 25 TYR OH : rot -99:sc= 1.17 USER MOD Set 3.2: A 35 GLN : amide:sc= -4.2! C(o=-3!,f=-11!) USER MOD Single : A 8 LYS NZ :NH3+ 141:sc= -0.0116 (180deg=-0.196) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -20:sc= 0.28 USER MOD Single : A 24 THR OG1 : rot -117:sc= 0.506 USER MOD Single : A 27 ASN : amide:sc= -1.62 K(o=-1.6,f=-12!) USER MOD Single : A 32 SER OG : rot 71:sc= 0.432 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.246 F(o=-1.6!,f=-0.25) USER MOD Single : A 41 ASN : amide:sc= -0.0482 X(o=-0.048,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : +bothHN:sc= 1.49 K(o=1.5,f=-5.5!) USER MOD Single : A 47 MET CE :methyl 157:sc= -0.131 (180deg=-0.729) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -3.892 -0.596 -5.077 1.00 0.00 N ATOM 100 CA LYS A 8 -5.252 -0.105 -5.102 1.00 0.00 C ATOM 101 C LYS A 8 -5.219 1.399 -4.905 1.00 0.00 C ATOM 102 O LYS A 8 -4.715 1.893 -3.898 1.00 0.00 O ATOM 103 CB LYS A 8 -6.062 -0.783 -3.995 1.00 0.00 C ATOM 104 CG LYS A 8 -7.456 -0.217 -3.779 1.00 0.00 C ATOM 105 CD LYS A 8 -8.324 -0.332 -5.026 1.00 0.00 C ATOM 106 CE LYS A 8 -9.717 0.236 -4.796 1.00 0.00 C ATOM 107 NZ LYS A 8 -9.678 1.683 -4.446 1.00 0.00 N ATOM 0 HA LYS A 8 -5.726 -0.334 -6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.149 -1.844 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.506 -0.706 -3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.936 -0.744 -2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.380 0.830 -3.487 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.847 0.197 -5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.402 -1.379 -5.320 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.318 0.096 -5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.207 -0.318 -3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.468 2.174 -4.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.760 1.793 -3.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.778 2.094 -4.767 1.00 0.00 H new ATOM 121 N ALA A 9 -5.768 2.119 -5.864 1.00 0.00 N ATOM 122 CA ALA A 9 -5.583 3.557 -5.925 1.00 0.00 C ATOM 123 C ALA A 9 -6.424 4.292 -4.896 1.00 0.00 C ATOM 124 O ALA A 9 -7.645 4.147 -4.836 1.00 0.00 O ATOM 125 CB ALA A 9 -5.883 4.062 -7.327 1.00 0.00 C ATOM 0 H ALA A 9 -6.345 1.733 -6.611 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.540 3.764 -5.684 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.741 5.142 -7.363 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.209 3.584 -8.038 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.914 3.822 -7.587 1.00 0.00 H new ATOM 131 N CYS A 10 -5.733 5.055 -4.065 1.00 0.00 N ATOM 132 CA CYS A 10 -6.356 5.956 -3.113 1.00 0.00 C ATOM 133 C CYS A 10 -5.621 7.289 -3.193 1.00 0.00 C ATOM 134 O CYS A 10 -4.418 7.306 -3.447 1.00 0.00 O ATOM 135 CB CYS A 10 -6.271 5.362 -1.699 1.00 0.00 C ATOM 136 SG CYS A 10 -6.851 6.466 -0.363 1.00 0.00 S ATOM 0 H CYS A 10 -4.714 5.065 -4.033 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.411 6.101 -3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.857 4.443 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.236 5.086 -1.498 1.00 0.00 H new ATOM 141 N THR A 11 -6.315 8.396 -2.968 1.00 0.00 N ATOM 142 CA THR A 11 -5.720 9.709 -3.196 1.00 0.00 C ATOM 143 C THR A 11 -6.335 10.790 -2.315 1.00 0.00 C ATOM 144 O THR A 11 -6.639 11.887 -2.783 1.00 0.00 O ATOM 145 CB THR A 11 -5.855 10.128 -4.675 1.00 0.00 C ATOM 146 OG1 THR A 11 -7.060 9.580 -5.230 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.654 9.674 -5.494 1.00 0.00 C ATOM 0 H THR A 11 -7.278 8.414 -2.632 1.00 0.00 H new ATOM 0 HA THR A 11 -4.666 9.614 -2.933 1.00 0.00 H new ATOM 0 HB THR A 11 -5.897 11.216 -4.714 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.141 9.851 -6.168 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.782 9.986 -6.531 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.747 10.123 -5.089 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.572 8.588 -5.449 1.00 0.00 H new ATOM 155 N ARG A 12 -6.516 10.481 -1.040 1.00 0.00 N ATOM 156 CA ARG A 12 -6.973 11.482 -0.077 1.00 0.00 C ATOM 157 C ARG A 12 -5.777 12.279 0.436 1.00 0.00 C ATOM 158 O ARG A 12 -5.922 13.333 1.054 1.00 0.00 O ATOM 159 CB ARG A 12 -7.709 10.812 1.087 1.00 0.00 C ATOM 160 CG ARG A 12 -6.838 9.881 1.915 1.00 0.00 C ATOM 161 CD ARG A 12 -7.646 9.178 2.989 1.00 0.00 C ATOM 162 NE ARG A 12 -6.813 8.345 3.853 1.00 0.00 N ATOM 163 CZ ARG A 12 -7.291 7.571 4.830 1.00 0.00 C ATOM 164 NH1 ARG A 12 -8.598 7.472 5.023 1.00 0.00 N ATOM 165 NH2 ARG A 12 -6.461 6.884 5.603 1.00 0.00 N ATOM 0 H ARG A 12 -6.356 9.554 -0.646 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.669 12.160 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.118 11.585 1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.554 10.247 0.693 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.373 9.141 1.264 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.032 10.450 2.378 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.165 9.921 3.595 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.411 8.559 2.519 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.805 8.355 3.700 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.242 7.988 4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.960 6.880 5.770 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.454 6.946 5.452 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.829 6.294 6.349 1.00 0.00 H new ATOM 179 N GLU A 13 -4.596 11.744 0.157 1.00 0.00 N ATOM 180 CA GLU A 13 -3.325 12.332 0.555 1.00 0.00 C ATOM 181 C GLU A 13 -2.223 11.554 -0.146 1.00 0.00 C ATOM 182 O GLU A 13 -2.418 10.380 -0.456 1.00 0.00 O ATOM 183 CB GLU A 13 -3.147 12.238 2.075 1.00 0.00 C ATOM 184 CG GLU A 13 -1.906 12.941 2.600 1.00 0.00 C ATOM 185 CD GLU A 13 -1.724 12.745 4.088 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.416 13.430 4.868 1.00 0.00 O ATOM 187 OE2 GLU A 13 -0.893 11.902 4.487 1.00 0.00 O ATOM 0 H GLU A 13 -4.493 10.872 -0.362 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.290 13.386 0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.025 12.664 2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.104 11.187 2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.028 12.564 2.076 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.975 14.007 2.381 1.00 0.00 H new ATOM 195 N TRP A 14 -1.088 12.175 -0.420 1.00 0.00 N ATOM 196 CA TRP A 14 0.000 11.452 -1.054 1.00 0.00 C ATOM 197 C TRP A 14 1.234 11.433 -0.164 1.00 0.00 C ATOM 198 O TRP A 14 2.059 12.351 -0.187 1.00 0.00 O ATOM 199 CB TRP A 14 0.337 12.080 -2.410 1.00 0.00 C ATOM 200 CG TRP A 14 1.385 11.328 -3.175 1.00 0.00 C ATOM 201 CD1 TRP A 14 2.735 11.528 -3.132 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.170 10.253 -4.095 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.371 10.643 -3.962 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.432 9.849 -4.567 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.033 9.591 -4.565 1.00 0.00 C ATOM 206 CZ2 TRP A 14 2.590 8.813 -5.483 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.190 8.565 -5.476 1.00 0.00 C ATOM 208 CH2 TRP A 14 1.460 8.184 -5.926 1.00 0.00 C ATOM 0 H TRP A 14 -0.898 13.157 -0.219 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.324 10.423 -1.211 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.571 12.135 -3.011 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.678 13.103 -2.253 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.230 12.276 -2.530 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.379 10.585 -4.106 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.951 9.876 -4.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.569 8.517 -5.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.682 8.048 -5.848 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.549 7.377 -6.638 1.00 0.00 H new ATOM 219 N TYR A 15 1.335 10.395 0.645 1.00 0.00 N ATOM 220 CA TYR A 15 2.565 10.055 1.310 1.00 0.00 C ATOM 221 C TYR A 15 2.884 8.634 0.928 1.00 0.00 C ATOM 222 O TYR A 15 2.318 7.701 1.491 1.00 0.00 O ATOM 223 CB TYR A 15 2.450 10.213 2.826 1.00 0.00 C ATOM 224 CG TYR A 15 2.818 11.599 3.305 1.00 0.00 C ATOM 225 CD1 TYR A 15 1.977 12.681 3.083 1.00 0.00 C ATOM 226 CD2 TYR A 15 4.018 11.824 3.962 1.00 0.00 C ATOM 227 CE1 TYR A 15 2.322 13.949 3.503 1.00 0.00 C ATOM 228 CE2 TYR A 15 4.369 13.088 4.389 1.00 0.00 C ATOM 229 CZ TYR A 15 3.521 14.147 4.155 1.00 0.00 C ATOM 230 OH TYR A 15 3.874 15.410 4.570 1.00 0.00 O ATOM 0 H TYR A 15 0.560 9.766 0.856 1.00 0.00 H new ATOM 0 HA TYR A 15 3.365 10.728 1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.429 9.988 3.133 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.097 9.483 3.312 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.037 12.528 2.573 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.688 10.997 4.142 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.658 14.781 3.322 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.305 13.246 4.905 1.00 0.00 H new ATOM 0 HH TYR A 15 4.747 15.377 5.013 1.00 0.00 H new ATOM 240 N PRO A 16 3.788 8.438 -0.011 1.00 0.00 N ATOM 241 CA PRO A 16 4.008 7.126 -0.578 1.00 0.00 C ATOM 242 C PRO A 16 4.888 6.250 0.304 1.00 0.00 C ATOM 243 O PRO A 16 5.816 6.732 0.956 1.00 0.00 O ATOM 244 CB PRO A 16 4.673 7.454 -1.903 1.00 0.00 C ATOM 245 CG PRO A 16 5.445 8.702 -1.645 1.00 0.00 C ATOM 246 CD PRO A 16 4.662 9.467 -0.608 1.00 0.00 C ATOM 0 HA PRO A 16 3.092 6.545 -0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.327 6.645 -2.228 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.934 7.602 -2.690 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.448 8.473 -1.286 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.559 9.286 -2.558 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.317 9.919 0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.083 10.275 -1.056 1.00 0.00 H new ATOM 254 N VAL A 17 4.574 4.964 0.341 1.00 0.00 N ATOM 255 CA VAL A 17 5.343 4.008 1.123 1.00 0.00 C ATOM 256 C VAL A 17 5.559 2.736 0.320 1.00 0.00 C ATOM 257 O VAL A 17 5.127 2.632 -0.831 1.00 0.00 O ATOM 258 CB VAL A 17 4.654 3.644 2.463 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.437 4.878 3.323 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.339 2.914 2.226 1.00 0.00 C ATOM 0 H VAL A 17 3.787 4.557 -0.165 1.00 0.00 H new ATOM 0 HA VAL A 17 6.296 4.484 1.354 1.00 0.00 H new ATOM 0 HB VAL A 17 5.321 2.971 3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.952 4.591 4.256 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.398 5.343 3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.805 5.587 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.879 2.672 3.184 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.667 3.552 1.652 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.528 1.995 1.672 1.00 0.00 H new ATOM 270 N CYS A 18 6.228 1.771 0.918 1.00 0.00 N ATOM 271 CA CYS A 18 6.487 0.517 0.255 1.00 0.00 C ATOM 272 C CYS A 18 6.077 -0.645 1.144 1.00 0.00 C ATOM 273 O CYS A 18 6.406 -0.675 2.333 1.00 0.00 O ATOM 274 CB CYS A 18 7.967 0.416 -0.102 1.00 0.00 C ATOM 275 SG CYS A 18 8.367 -0.950 -1.238 1.00 0.00 S ATOM 0 H CYS A 18 6.602 1.835 1.865 1.00 0.00 H new ATOM 0 HA CYS A 18 5.899 0.473 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.285 1.355 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.543 0.292 0.815 1.00 0.00 H new ATOM 280 N GLY A 19 5.339 -1.582 0.569 1.00 0.00 N ATOM 281 CA GLY A 19 4.958 -2.775 1.288 1.00 0.00 C ATOM 282 C GLY A 19 6.109 -3.750 1.351 1.00 0.00 C ATOM 283 O GLY A 19 6.933 -3.776 0.441 1.00 0.00 O ATOM 0 H GLY A 19 4.996 -1.535 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.642 -2.512 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.104 -3.244 0.799 1.00 0.00 H new ATOM 287 N SER A 20 6.142 -4.561 2.407 1.00 0.00 N ATOM 288 CA SER A 20 7.274 -5.443 2.708 1.00 0.00 C ATOM 289 C SER A 20 7.568 -6.447 1.598 1.00 0.00 C ATOM 290 O SER A 20 8.602 -7.104 1.626 1.00 0.00 O ATOM 291 CB SER A 20 7.016 -6.193 4.016 1.00 0.00 C ATOM 292 OG SER A 20 8.129 -6.978 4.402 1.00 0.00 O ATOM 0 H SER A 20 5.381 -4.627 3.083 1.00 0.00 H new ATOM 0 HA SER A 20 8.151 -4.802 2.799 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.785 -5.478 4.805 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.142 -6.834 3.901 1.00 0.00 H new ATOM 0 HG SER A 20 8.701 -7.139 3.623 1.00 0.00 H new ATOM 298 N ASP A 21 6.659 -6.597 0.644 1.00 0.00 N ATOM 299 CA ASP A 21 6.920 -7.457 -0.505 1.00 0.00 C ATOM 300 C ASP A 21 7.785 -6.720 -1.527 1.00 0.00 C ATOM 301 O ASP A 21 8.286 -7.310 -2.483 1.00 0.00 O ATOM 302 CB ASP A 21 5.610 -7.910 -1.155 1.00 0.00 C ATOM 303 CG ASP A 21 5.835 -8.933 -2.252 1.00 0.00 C ATOM 304 OD1 ASP A 21 6.078 -10.116 -1.926 1.00 0.00 O ATOM 305 OD2 ASP A 21 5.783 -8.563 -3.444 1.00 0.00 O ATOM 0 H ASP A 21 5.746 -6.142 0.640 1.00 0.00 H new ATOM 0 HA ASP A 21 7.454 -8.341 -0.157 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.957 -8.335 -0.393 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.094 -7.044 -1.569 1.00 0.00 H new ATOM 311 N GLY A 22 7.985 -5.429 -1.288 1.00 0.00 N ATOM 312 CA GLY A 22 8.695 -4.592 -2.230 1.00 0.00 C ATOM 313 C GLY A 22 7.736 -3.889 -3.163 1.00 0.00 C ATOM 314 O GLY A 22 8.083 -3.574 -4.302 1.00 0.00 O ATOM 0 H GLY A 22 7.664 -4.946 -0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.289 -3.854 -1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.391 -5.200 -2.809 1.00 0.00 H new ATOM 318 N VAL A 23 6.526 -3.636 -2.680 1.00 0.00 N ATOM 319 CA VAL A 23 5.468 -3.116 -3.532 1.00 0.00 C ATOM 320 C VAL A 23 5.219 -1.628 -3.276 1.00 0.00 C ATOM 321 O VAL A 23 5.258 -1.165 -2.136 1.00 0.00 O ATOM 322 CB VAL A 23 4.172 -3.937 -3.344 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.794 -4.035 -1.877 1.00 0.00 C ATOM 324 CG2 VAL A 23 3.021 -3.363 -4.162 1.00 0.00 C ATOM 0 H VAL A 23 6.255 -3.782 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 23 5.792 -3.215 -4.568 1.00 0.00 H new ATOM 0 HB VAL A 23 4.370 -4.944 -3.712 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.879 -4.618 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.598 -4.523 -1.326 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.634 -3.035 -1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.127 -3.966 -4.005 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.827 -2.337 -3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.285 -3.374 -5.219 1.00 0.00 H new ATOM 334 N THR A 24 4.952 -0.891 -4.349 1.00 0.00 N ATOM 335 CA THR A 24 4.778 0.549 -4.289 1.00 0.00 C ATOM 336 C THR A 24 3.369 0.914 -3.861 1.00 0.00 C ATOM 337 O THR A 24 2.393 0.523 -4.501 1.00 0.00 O ATOM 338 CB THR A 24 4.996 1.148 -5.685 1.00 0.00 C ATOM 339 OG1 THR A 24 5.964 0.370 -6.399 1.00 0.00 O ATOM 340 CG2 THR A 24 5.440 2.595 -5.594 1.00 0.00 C ATOM 0 H THR A 24 4.851 -1.281 -5.286 1.00 0.00 H new ATOM 0 HA THR A 24 5.497 0.938 -3.568 1.00 0.00 H new ATOM 0 HB THR A 24 4.049 1.124 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.751 0.922 -6.589 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.587 2.994 -6.598 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.676 3.178 -5.080 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.376 2.654 -5.039 1.00 0.00 H new ATOM 348 N TYR A 25 3.266 1.657 -2.770 1.00 0.00 N ATOM 349 CA TYR A 25 1.993 2.131 -2.301 1.00 0.00 C ATOM 350 C TYR A 25 1.927 3.650 -2.335 1.00 0.00 C ATOM 351 O TYR A 25 2.852 4.339 -1.905 1.00 0.00 O ATOM 352 CB TYR A 25 1.745 1.605 -0.901 1.00 0.00 C ATOM 353 CG TYR A 25 1.367 0.148 -0.903 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.320 -0.306 -1.691 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.065 -0.775 -0.147 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.028 -1.637 -1.721 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.726 -2.111 -0.174 1.00 0.00 C ATOM 358 CZ TYR A 25 0.676 -2.537 -0.962 1.00 0.00 C ATOM 359 OH TYR A 25 0.338 -3.871 -1.000 1.00 0.00 O ATOM 0 H TYR A 25 4.060 1.941 -2.196 1.00 0.00 H new ATOM 0 HA TYR A 25 1.211 1.760 -2.963 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.641 1.746 -0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.950 2.185 -0.432 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.233 0.399 -2.293 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.886 -0.445 0.472 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.849 -1.971 -2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.281 -2.822 0.420 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.224 -4.088 -0.227 1.00 0.00 H new ATOM 369 N SER A 26 0.815 4.148 -2.855 1.00 0.00 N ATOM 370 CA SER A 26 0.624 5.570 -3.106 1.00 0.00 C ATOM 371 C SER A 26 0.554 6.375 -1.811 1.00 0.00 C ATOM 372 O SER A 26 0.881 7.562 -1.795 1.00 0.00 O ATOM 373 CB SER A 26 -0.670 5.762 -3.900 1.00 0.00 C ATOM 374 OG SER A 26 -0.681 4.945 -5.059 1.00 0.00 O ATOM 0 H SER A 26 0.014 3.573 -3.117 1.00 0.00 H new ATOM 0 HA SER A 26 1.481 5.935 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.526 5.519 -3.271 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.773 6.808 -4.187 1.00 0.00 H new ATOM 0 HG SER A 26 -0.989 4.045 -4.822 1.00 0.00 H new ATOM 380 N ASN A 27 0.136 5.721 -0.734 1.00 0.00 N ATOM 381 CA ASN A 27 -0.125 6.397 0.534 1.00 0.00 C ATOM 382 C ASN A 27 -0.583 5.384 1.586 1.00 0.00 C ATOM 383 O ASN A 27 -0.733 4.199 1.272 1.00 0.00 O ATOM 384 CB ASN A 27 -1.186 7.494 0.347 1.00 0.00 C ATOM 385 CG ASN A 27 -2.443 6.989 -0.330 1.00 0.00 C ATOM 386 OD1 ASN A 27 -2.782 5.815 -0.246 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.153 7.878 -0.996 1.00 0.00 N ATOM 0 H ASN A 27 -0.031 4.715 -0.713 1.00 0.00 H new ATOM 0 HA ASN A 27 0.797 6.865 0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.446 7.911 1.320 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.762 8.306 -0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.015 7.596 -1.462 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.840 8.848 -1.045 1.00 0.00 H new ATOM 394 N PRO A 28 -0.784 5.817 2.849 1.00 0.00 N ATOM 395 CA PRO A 28 -1.270 4.934 3.918 1.00 0.00 C ATOM 396 C PRO A 28 -2.540 4.164 3.548 1.00 0.00 C ATOM 397 O PRO A 28 -2.591 2.950 3.717 1.00 0.00 O ATOM 398 CB PRO A 28 -1.550 5.891 5.075 1.00 0.00 C ATOM 399 CG PRO A 28 -0.619 7.027 4.850 1.00 0.00 C ATOM 400 CD PRO A 28 -0.499 7.176 3.361 1.00 0.00 C ATOM 0 HA PRO A 28 -0.539 4.158 4.145 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.588 6.222 5.074 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.369 5.414 6.038 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.002 7.941 5.304 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.353 6.830 5.302 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.208 7.907 2.973 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.496 7.513 3.071 1.00 0.00 H new ATOM 408 N CYS A 29 -3.553 4.858 3.029 1.00 0.00 N ATOM 409 CA CYS A 29 -4.826 4.216 2.699 1.00 0.00 C ATOM 410 C CYS A 29 -4.641 3.148 1.623 1.00 0.00 C ATOM 411 O CYS A 29 -5.341 2.137 1.616 1.00 0.00 O ATOM 412 CB CYS A 29 -5.875 5.252 2.270 1.00 0.00 C ATOM 413 SG CYS A 29 -5.333 6.430 0.988 1.00 0.00 S ATOM 0 H CYS A 29 -3.518 5.858 2.829 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.192 3.724 3.600 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.755 4.723 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.185 5.816 3.150 1.00 0.00 H new ATOM 418 N ASN A 30 -3.686 3.373 0.733 1.00 0.00 N ATOM 419 CA ASN A 30 -3.335 2.388 -0.283 1.00 0.00 C ATOM 420 C ASN A 30 -2.795 1.124 0.384 1.00 0.00 C ATOM 421 O ASN A 30 -3.196 0.013 0.042 1.00 0.00 O ATOM 422 CB ASN A 30 -2.270 2.972 -1.223 1.00 0.00 C ATOM 423 CG ASN A 30 -2.048 2.174 -2.500 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.585 2.720 -3.500 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.379 0.896 -2.495 1.00 0.00 N ATOM 0 H ASN A 30 -3.138 4.232 0.693 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.225 2.136 -0.859 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.558 3.989 -1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.325 3.040 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.253 0.333 -3.336 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.761 0.471 -1.650 1.00 0.00 H new ATOM 432 N PHE A 31 -1.893 1.308 1.345 1.00 0.00 N ATOM 433 CA PHE A 31 -1.306 0.196 2.081 1.00 0.00 C ATOM 434 C PHE A 31 -2.368 -0.500 2.925 1.00 0.00 C ATOM 435 O PHE A 31 -2.496 -1.716 2.889 1.00 0.00 O ATOM 436 CB PHE A 31 -0.154 0.708 2.967 1.00 0.00 C ATOM 437 CG PHE A 31 0.508 -0.340 3.839 1.00 0.00 C ATOM 438 CD1 PHE A 31 -0.032 -0.675 5.074 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.680 -0.975 3.437 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.574 -1.617 5.883 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.290 -1.914 4.249 1.00 0.00 C ATOM 442 CZ PHE A 31 1.735 -2.237 5.469 1.00 0.00 C ATOM 0 H PHE A 31 -1.552 2.225 1.632 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.906 -0.530 1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.605 1.155 2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.536 1.502 3.609 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.939 -0.192 5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.118 -0.732 2.480 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.139 -1.868 6.839 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.202 -2.395 3.927 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.209 -2.975 6.100 1.00 0.00 H new ATOM 452 N SER A 32 -3.151 0.284 3.651 1.00 0.00 N ATOM 453 CA SER A 32 -4.153 -0.255 4.564 1.00 0.00 C ATOM 454 C SER A 32 -5.218 -1.066 3.823 1.00 0.00 C ATOM 455 O SER A 32 -5.506 -2.205 4.193 1.00 0.00 O ATOM 456 CB SER A 32 -4.807 0.884 5.352 1.00 0.00 C ATOM 457 OG SER A 32 -3.839 1.626 6.079 1.00 0.00 O ATOM 0 H SER A 32 -3.112 1.303 3.626 1.00 0.00 H new ATOM 0 HA SER A 32 -3.648 -0.931 5.254 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.338 1.546 4.667 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.548 0.476 6.039 1.00 0.00 H new ATOM 0 HG SER A 32 -3.297 2.154 5.457 1.00 0.00 H new ATOM 463 N ALA A 33 -5.782 -0.493 2.763 1.00 0.00 N ATOM 464 CA ALA A 33 -6.847 -1.155 2.015 1.00 0.00 C ATOM 465 C ALA A 33 -6.326 -2.388 1.296 1.00 0.00 C ATOM 466 O ALA A 33 -6.947 -3.460 1.323 1.00 0.00 O ATOM 467 CB ALA A 33 -7.458 -0.190 1.013 1.00 0.00 C ATOM 0 H ALA A 33 -5.521 0.425 2.404 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.612 -1.471 2.724 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.251 -0.693 0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.872 0.669 1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.689 0.148 0.318 1.00 0.00 H new ATOM 473 N GLN A 34 -5.166 -2.244 0.673 1.00 0.00 N ATOM 474 CA GLN A 34 -4.588 -3.331 -0.091 1.00 0.00 C ATOM 475 C GLN A 34 -4.169 -4.462 0.836 1.00 0.00 C ATOM 476 O GLN A 34 -4.265 -5.632 0.491 1.00 0.00 O ATOM 477 CB GLN A 34 -3.388 -2.837 -0.897 1.00 0.00 C ATOM 478 CG GLN A 34 -2.914 -3.833 -1.937 1.00 0.00 C ATOM 479 CD GLN A 34 -3.877 -3.960 -3.103 1.00 0.00 C ATOM 480 OE1 GLN A 34 -5.066 -3.673 -2.981 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.377 -4.427 -4.228 1.00 0.00 N ATOM 0 H GLN A 34 -4.611 -1.388 0.683 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.341 -3.706 -0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.652 -1.903 -1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.567 -2.616 -0.215 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.936 -3.527 -2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.785 -4.809 -1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.384 -4.654 -4.290 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.982 -4.562 -5.038 1.00 0.00 H new ATOM 490 N GLN A 35 -3.719 -4.111 2.024 1.00 0.00 N ATOM 491 CA GLN A 35 -3.256 -5.105 2.974 1.00 0.00 C ATOM 492 C GLN A 35 -4.422 -5.810 3.647 1.00 0.00 C ATOM 493 O GLN A 35 -4.376 -7.015 3.875 1.00 0.00 O ATOM 494 CB GLN A 35 -2.343 -4.454 4.008 1.00 0.00 C ATOM 495 CG GLN A 35 -0.849 -4.525 3.684 1.00 0.00 C ATOM 496 CD GLN A 35 -0.455 -4.074 2.292 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.154 -4.262 1.302 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.693 -3.454 2.220 1.00 0.00 N ATOM 0 H GLN A 35 -3.664 -3.148 2.355 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.688 -5.860 2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.627 -3.407 4.115 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.514 -4.931 4.973 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.310 -3.916 4.409 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.515 -5.554 3.821 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.251 -3.314 3.063 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.032 -3.110 1.321 1.00 0.00 H new ATOM 507 N GLU A 36 -5.479 -5.069 3.944 1.00 0.00 N ATOM 508 CA GLU A 36 -6.622 -5.650 4.628 1.00 0.00 C ATOM 509 C GLU A 36 -7.379 -6.610 3.713 1.00 0.00 C ATOM 510 O GLU A 36 -7.988 -7.569 4.182 1.00 0.00 O ATOM 511 CB GLU A 36 -7.574 -4.564 5.150 1.00 0.00 C ATOM 512 CG GLU A 36 -8.327 -3.813 4.061 1.00 0.00 C ATOM 513 CD GLU A 36 -9.404 -2.908 4.616 1.00 0.00 C ATOM 514 OE1 GLU A 36 -9.161 -1.689 4.753 1.00 0.00 O ATOM 515 OE2 GLU A 36 -10.505 -3.412 4.926 1.00 0.00 O ATOM 0 H GLU A 36 -5.568 -4.077 3.725 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.237 -6.209 5.481 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.297 -5.024 5.823 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.001 -3.848 5.739 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.621 -3.218 3.481 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.778 -4.531 3.376 1.00 0.00 H new ATOM 523 N GLN A 37 -7.347 -6.352 2.410 1.00 0.00 N ATOM 524 CA GLN A 37 -8.079 -7.188 1.468 1.00 0.00 C ATOM 525 C GLN A 37 -7.173 -8.157 0.713 1.00 0.00 C ATOM 526 O GLN A 37 -7.560 -9.295 0.452 1.00 0.00 O ATOM 527 CB GLN A 37 -8.814 -6.308 0.466 1.00 0.00 C ATOM 528 CG GLN A 37 -9.967 -5.529 1.069 1.00 0.00 C ATOM 529 CD GLN A 37 -10.341 -4.320 0.239 1.00 0.00 C ATOM 530 OE1 GLN A 37 -9.346 -3.685 -0.364 1.00 0.00 O flip ATOM 531 NE2 GLN A 37 -11.506 -3.936 0.169 1.00 0.00 N flip ATOM 0 H GLN A 37 -6.829 -5.581 1.987 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.784 -7.782 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.106 -5.607 0.023 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.193 -6.932 -0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.834 -6.183 1.165 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.698 -5.207 2.075 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -12.243 -4.453 0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.736 -3.100 -0.368 1.00 0.00 H new ATOM 540 N CYS A 38 -5.966 -7.729 0.390 1.00 0.00 N ATOM 541 CA CYS A 38 -5.125 -8.492 -0.521 1.00 0.00 C ATOM 542 C CYS A 38 -3.963 -9.176 0.196 1.00 0.00 C ATOM 543 O CYS A 38 -3.924 -10.403 0.276 1.00 0.00 O ATOM 544 CB CYS A 38 -4.607 -7.587 -1.635 1.00 0.00 C ATOM 545 SG CYS A 38 -5.891 -6.504 -2.341 1.00 0.00 S ATOM 0 H CYS A 38 -5.547 -6.867 0.739 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.741 -9.281 -0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.796 -6.971 -1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.186 -8.204 -2.429 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.513 -6.091 -3.514 1.00 0.00 H new ATOM 550 N ASP A 39 -3.021 -8.401 0.722 1.00 0.00 N ATOM 551 CA ASP A 39 -1.829 -8.987 1.327 1.00 0.00 C ATOM 552 C ASP A 39 -1.632 -8.473 2.749 1.00 0.00 C ATOM 553 O ASP A 39 -0.902 -7.510 2.974 1.00 0.00 O ATOM 554 CB ASP A 39 -0.589 -8.673 0.489 1.00 0.00 C ATOM 555 CG ASP A 39 0.487 -9.726 0.646 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.966 -9.940 1.781 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.850 -10.364 -0.368 1.00 0.00 O ATOM 0 H ASP A 39 -3.057 -7.382 0.743 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.970 -10.067 1.361 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.871 -8.598 -0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.190 -7.702 0.782 1.00 0.00 H new ATOM 563 N PRO A 40 -2.282 -9.116 3.726 1.00 0.00 N ATOM 564 CA PRO A 40 -2.225 -8.704 5.133 1.00 0.00 C ATOM 565 C PRO A 40 -0.878 -9.012 5.783 1.00 0.00 C ATOM 566 O PRO A 40 -0.575 -8.526 6.873 1.00 0.00 O ATOM 567 CB PRO A 40 -3.327 -9.536 5.808 1.00 0.00 C ATOM 568 CG PRO A 40 -4.079 -10.204 4.701 1.00 0.00 C ATOM 569 CD PRO A 40 -3.130 -10.299 3.545 1.00 0.00 C ATOM 0 HA PRO A 40 -2.358 -7.627 5.232 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.898 -10.272 6.488 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.987 -8.902 6.400 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.421 -11.193 5.005 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.965 -9.629 4.431 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.550 -11.221 3.572 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.653 -10.280 2.589 1.00 0.00 H new ATOM 577 N ASN A 41 -0.075 -9.823 5.109 1.00 0.00 N ATOM 578 CA ASN A 41 1.118 -10.396 5.717 1.00 0.00 C ATOM 579 C ASN A 41 2.394 -9.635 5.375 1.00 0.00 C ATOM 580 O ASN A 41 3.488 -10.185 5.491 1.00 0.00 O ATOM 581 CB ASN A 41 1.266 -11.865 5.309 1.00 0.00 C ATOM 582 CG ASN A 41 0.167 -12.737 5.887 1.00 0.00 C ATOM 583 OD1 ASN A 41 0.295 -13.264 6.991 1.00 0.00 O ATOM 584 ND2 ASN A 41 -0.917 -12.905 5.144 1.00 0.00 N ATOM 0 H ASN A 41 -0.228 -10.100 4.139 1.00 0.00 H new ATOM 0 HA ASN A 41 0.982 -10.317 6.796 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.253 -11.941 4.222 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.235 -12.237 5.643 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.682 -13.488 5.483 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.986 -12.451 4.233 1.00 0.00 H new ATOM 591 N ILE A 42 2.274 -8.387 4.942 1.00 0.00 N ATOM 592 CA ILE A 42 3.461 -7.558 4.764 1.00 0.00 C ATOM 593 C ILE A 42 3.439 -6.371 5.721 1.00 0.00 C ATOM 594 O ILE A 42 2.382 -5.951 6.191 1.00 0.00 O ATOM 595 CB ILE A 42 3.626 -7.032 3.321 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.557 -6.003 2.998 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.578 -8.166 2.316 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.559 -5.565 1.554 1.00 0.00 C ATOM 0 H ILE A 42 1.390 -7.934 4.712 1.00 0.00 H new ATOM 0 HA ILE A 42 4.310 -8.206 4.981 1.00 0.00 H new ATOM 0 HB ILE A 42 4.604 -6.555 3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.579 -6.418 3.242 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.701 -5.130 3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.697 -7.765 1.309 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.383 -8.870 2.524 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.619 -8.679 2.392 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.770 -4.830 1.396 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.524 -5.120 1.310 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.385 -6.428 0.912 1.00 0.00 H new ATOM 610 N THR A 43 4.618 -5.845 5.997 1.00 0.00 N ATOM 611 CA THR A 43 4.780 -4.692 6.870 1.00 0.00 C ATOM 612 C THR A 43 5.182 -3.484 6.033 1.00 0.00 C ATOM 613 O THR A 43 5.482 -3.631 4.850 1.00 0.00 O ATOM 614 CB THR A 43 5.878 -4.948 7.923 1.00 0.00 C ATOM 615 OG1 THR A 43 6.007 -6.355 8.170 1.00 0.00 O ATOM 616 CG2 THR A 43 5.563 -4.235 9.231 1.00 0.00 C ATOM 0 H THR A 43 5.495 -6.205 5.621 1.00 0.00 H new ATOM 0 HA THR A 43 3.834 -4.511 7.381 1.00 0.00 H new ATOM 0 HB THR A 43 6.815 -4.556 7.529 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.707 -6.507 8.838 1.00 0.00 H new ATOM 0 HG21 THR A 43 6.354 -4.434 9.954 1.00 0.00 H new ATOM 0 HG22 THR A 43 5.495 -3.162 9.053 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.613 -4.598 9.624 1.00 0.00 H new ATOM 624 N ILE A 44 5.149 -2.296 6.613 1.00 0.00 N ATOM 625 CA ILE A 44 5.721 -1.136 5.950 1.00 0.00 C ATOM 626 C ILE A 44 7.228 -1.338 5.854 1.00 0.00 C ATOM 627 O ILE A 44 7.905 -1.488 6.869 1.00 0.00 O ATOM 628 CB ILE A 44 5.433 0.194 6.702 1.00 0.00 C ATOM 629 CG1 ILE A 44 3.925 0.460 6.836 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.102 1.365 5.993 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.271 -0.225 8.020 1.00 0.00 C ATOM 0 H ILE A 44 4.739 -2.110 7.528 1.00 0.00 H new ATOM 0 HA ILE A 44 5.260 -1.051 4.966 1.00 0.00 H new ATOM 0 HB ILE A 44 5.848 0.094 7.705 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.764 1.535 6.919 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.428 0.133 5.923 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.889 2.287 6.534 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.179 1.203 5.961 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.716 1.443 4.976 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.208 0.016 8.039 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.396 -1.304 7.931 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.737 0.120 8.943 1.00 0.00 H new ATOM 643 N ALA A 45 7.744 -1.369 4.634 1.00 0.00 N ATOM 644 CA ALA A 45 9.163 -1.612 4.416 1.00 0.00 C ATOM 645 C ALA A 45 9.951 -0.327 4.591 1.00 0.00 C ATOM 646 O ALA A 45 10.978 -0.299 5.266 1.00 0.00 O ATOM 647 CB ALA A 45 9.397 -2.197 3.028 1.00 0.00 C ATOM 0 H ALA A 45 7.203 -1.229 3.781 1.00 0.00 H new ATOM 0 HA ALA A 45 9.509 -2.334 5.156 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.463 -2.372 2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.858 -3.140 2.935 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.038 -1.498 2.273 1.00 0.00 H new ATOM 653 N HIS A 46 9.460 0.731 3.964 1.00 0.00 N ATOM 654 CA HIS A 46 10.056 2.051 4.086 1.00 0.00 C ATOM 655 C HIS A 46 9.114 3.080 3.493 1.00 0.00 C ATOM 656 O HIS A 46 8.240 2.735 2.696 1.00 0.00 O ATOM 657 CB HIS A 46 11.428 2.123 3.388 1.00 0.00 C ATOM 658 CG HIS A 46 11.389 1.974 1.893 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.231 3.041 1.032 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.508 0.876 1.108 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.257 2.606 -0.214 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.425 1.297 -0.199 1.00 0.00 N ATOM 0 H HIS A 46 8.640 0.698 3.358 1.00 0.00 H new ATOM 0 HA HIS A 46 10.217 2.259 5.144 1.00 0.00 H new ATOM 0 HB2 HIS A 46 11.893 3.079 3.631 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.069 1.343 3.799 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.113 4.014 1.314 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.643 -0.141 1.446 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.157 3.219 -1.098 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.484 0.696 -1.021 1.00 0.00 H new ATOM 671 N MET A 47 9.270 4.329 3.892 1.00 0.00 N ATOM 672 CA MET A 47 8.519 5.402 3.276 1.00 0.00 C ATOM 673 C MET A 47 9.203 5.804 1.985 1.00 0.00 C ATOM 674 O MET A 47 10.411 5.603 1.827 1.00 0.00 O ATOM 675 CB MET A 47 8.378 6.602 4.214 1.00 0.00 C ATOM 676 CG MET A 47 7.587 6.290 5.474 1.00 0.00 C ATOM 677 SD MET A 47 7.219 7.758 6.452 1.00 0.00 S ATOM 678 CE MET A 47 6.114 8.634 5.346 1.00 0.00 C ATOM 0 H MET A 47 9.905 4.622 4.634 1.00 0.00 H new ATOM 0 HA MET A 47 7.511 5.048 3.061 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.371 6.954 4.494 1.00 0.00 H new ATOM 0 HB3 MET A 47 7.890 7.417 3.679 1.00 0.00 H new ATOM 0 HG2 MET A 47 6.653 5.799 5.199 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.150 5.584 6.085 1.00 0.00 H new ATOM 0 HE1 MET A 47 5.491 9.319 5.921 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.699 9.198 4.619 1.00 0.00 H new ATOM 0 HE3 MET A 47 5.479 7.918 4.824 1.00 0.00 H new ATOM 688 N GLY A 48 8.438 6.349 1.067 1.00 0.00 N ATOM 689 CA GLY A 48 8.935 6.577 -0.267 1.00 0.00 C ATOM 690 C GLY A 48 8.487 5.459 -1.176 1.00 0.00 C ATOM 691 O GLY A 48 8.542 4.287 -0.792 1.00 0.00 O ATOM 0 H GLY A 48 7.473 6.641 1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.570 7.533 -0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.023 6.634 -0.255 1.00 0.00 H new ATOM 695 N GLU A 49 8.025 5.806 -2.359 1.00 0.00 N ATOM 696 CA GLU A 49 7.472 4.822 -3.273 1.00 0.00 C ATOM 697 C GLU A 49 8.554 3.890 -3.802 1.00 0.00 C ATOM 698 O GLU A 49 9.682 4.310 -4.066 1.00 0.00 O ATOM 699 CB GLU A 49 6.771 5.515 -4.438 1.00 0.00 C ATOM 700 CG GLU A 49 7.678 6.457 -5.208 1.00 0.00 C ATOM 701 CD GLU A 49 7.042 6.970 -6.476 1.00 0.00 C ATOM 702 OE1 GLU A 49 7.022 6.218 -7.472 1.00 0.00 O ATOM 703 OE2 GLU A 49 6.578 8.129 -6.491 1.00 0.00 O ATOM 0 H GLU A 49 8.020 6.763 -2.713 1.00 0.00 H new ATOM 0 HA GLU A 49 6.746 4.225 -2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.380 4.759 -5.120 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.916 6.074 -4.058 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.942 7.301 -4.572 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.606 5.941 -5.455 1.00 0.00 H new ATOM 711 N CYS A 50 8.209 2.622 -3.929 1.00 0.00 N ATOM 712 CA CYS A 50 9.084 1.655 -4.560 1.00 0.00 C ATOM 713 C CYS A 50 8.910 1.698 -6.077 1.00 0.00 C ATOM 714 O CYS A 50 8.550 0.664 -6.669 1.00 0.00 O ATOM 715 CB CYS A 50 8.800 0.254 -4.012 1.00 0.00 C ATOM 716 SG CYS A 50 9.739 -0.145 -2.497 1.00 0.00 S ATOM 0 H CYS A 50 7.323 2.237 -3.601 1.00 0.00 H new ATOM 0 HA CYS A 50 10.120 1.907 -4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.734 0.164 -3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.037 -0.482 -4.780 1.00 0.00 H new