USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 584 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 ASN :FLIP amide:sc= -1.89 F(o=-3.7!,f=-1.9) USER MOD Set 1.2: A 60 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0305) USER MOD Set 2.1: A 54 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 64 GLN :FLIP amide:sc= -0.015 F(o=-1.4!,f=-0.015) USER MOD Single : A 17 SER OG : rot -124:sc= 0.437 USER MOD Single : A 18 GLN : amide:sc= -0.886 K(o=-0.89,f=-1.7) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -160:sc= -1.62! USER MOD Single : A 27 SER OG : rot 170:sc= 0.203 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -151:sc= -0.296 (180deg=-1.01) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 82:sc= 0.815 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 GLN :FLIP amide:sc= -5.35! C(o=-6.2!,f=-5.3!) USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 THR OG1 : rot -39:sc= 0.997 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN :FLIP amide:sc= -0.113 F(o=-1.3,f=-0.11) USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 GLN : amide:sc=-0.00193 X(o=-0.0019,f=0) USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 6 -8.655 -9.571 0.185 1.00 0.00 N ATOM 90 CA ARG A 6 -8.449 -8.171 0.302 1.00 0.00 C ATOM 91 C ARG A 6 -7.968 -7.979 1.720 1.00 0.00 C ATOM 92 O ARG A 6 -8.118 -8.889 2.547 1.00 0.00 O ATOM 93 CB ARG A 6 -9.700 -7.375 -0.077 1.00 0.00 C ATOM 94 CG ARG A 6 -10.276 -6.495 0.998 1.00 0.00 C ATOM 95 CD ARG A 6 -11.555 -5.846 0.514 1.00 0.00 C ATOM 96 NE ARG A 6 -12.009 -4.771 1.395 1.00 0.00 N ATOM 97 CZ ARG A 6 -12.279 -3.539 0.970 1.00 0.00 C ATOM 98 NH1 ARG A 6 -12.082 -3.219 -0.306 1.00 0.00 N ATOM 99 NH2 ARG A 6 -12.733 -2.624 1.818 1.00 0.00 N ATOM 0 HA ARG A 6 -7.709 -7.782 -0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.462 -6.752 -0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.470 -8.078 -0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.475 -7.085 1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.553 -5.728 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.399 -5.448 -0.488 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.336 -6.603 0.438 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.125 -4.976 2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.724 -3.918 -0.958 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.289 -2.275 -0.633 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.876 -2.864 2.799 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.939 -1.681 1.489 1.00 0.00 H new ATOM 113 N LEU A 7 -7.262 -6.910 1.974 1.00 0.00 N ATOM 114 CA LEU A 7 -6.473 -6.878 3.170 1.00 0.00 C ATOM 115 C LEU A 7 -6.400 -5.501 3.822 1.00 0.00 C ATOM 116 O LEU A 7 -7.025 -4.546 3.361 1.00 0.00 O ATOM 117 CB LEU A 7 -5.061 -7.410 2.937 1.00 0.00 C ATOM 118 CG LEU A 7 -4.625 -7.546 1.490 1.00 0.00 C ATOM 119 CD1 LEU A 7 -5.242 -8.748 0.814 1.00 0.00 C ATOM 120 CD2 LEU A 7 -4.829 -6.227 0.740 1.00 0.00 C ATOM 0 H LEU A 7 -7.217 -6.076 1.389 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.996 -7.537 3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.358 -6.750 3.446 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.981 -8.388 3.412 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.554 -7.747 1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.899 -8.801 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.945 -9.654 1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.328 -8.657 0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.511 -6.344 -0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.884 -5.953 0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.238 -5.443 1.215 1.00 0.00 H new ATOM 132 N PHE A 8 -5.633 -5.416 4.906 1.00 0.00 N ATOM 133 CA PHE A 8 -5.478 -4.154 5.634 1.00 0.00 C ATOM 134 C PHE A 8 -4.009 -3.722 5.603 1.00 0.00 C ATOM 135 O PHE A 8 -3.175 -4.291 6.313 1.00 0.00 O ATOM 136 CB PHE A 8 -5.913 -4.302 7.100 1.00 0.00 C ATOM 137 CG PHE A 8 -6.993 -5.322 7.346 1.00 0.00 C ATOM 138 CD1 PHE A 8 -8.196 -5.272 6.670 1.00 0.00 C ATOM 139 CD2 PHE A 8 -6.795 -6.330 8.270 1.00 0.00 C ATOM 140 CE1 PHE A 8 -9.179 -6.213 6.908 1.00 0.00 C ATOM 141 CE2 PHE A 8 -7.772 -7.271 8.513 1.00 0.00 C ATOM 142 CZ PHE A 8 -8.966 -7.211 7.832 1.00 0.00 C ATOM 0 H PHE A 8 -5.111 -6.199 5.300 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.108 -3.407 5.151 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.040 -4.568 7.697 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.261 -3.333 7.459 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.370 -4.489 5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.861 -6.381 8.810 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.114 -6.166 6.370 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.601 -8.054 9.237 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.735 -7.945 8.022 1.00 0.00 H new ATOM 152 N ALA A 9 -3.669 -2.741 4.787 1.00 0.00 N ATOM 153 CA ALA A 9 -2.268 -2.346 4.695 1.00 0.00 C ATOM 154 C ALA A 9 -1.988 -1.064 5.460 1.00 0.00 C ATOM 155 O ALA A 9 -2.818 -0.151 5.496 1.00 0.00 O ATOM 156 CB ALA A 9 -1.843 -2.193 3.250 1.00 0.00 C ATOM 0 H ALA A 9 -4.314 -2.217 4.196 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.682 -3.143 5.153 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.795 -1.898 3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.974 -3.142 2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.454 -1.429 2.770 1.00 0.00 H new ATOM 162 N ILE A 10 -0.815 -1.010 6.073 1.00 0.00 N ATOM 163 CA ILE A 10 -0.388 0.176 6.793 1.00 0.00 C ATOM 164 C ILE A 10 0.795 0.805 6.069 1.00 0.00 C ATOM 165 O ILE A 10 1.927 0.354 6.208 1.00 0.00 O ATOM 166 CB ILE A 10 0.026 -0.152 8.244 1.00 0.00 C ATOM 167 CG1 ILE A 10 -0.957 -1.143 8.882 1.00 0.00 C ATOM 168 CG2 ILE A 10 0.103 1.130 9.064 1.00 0.00 C ATOM 169 CD1 ILE A 10 -0.568 -1.576 10.281 1.00 0.00 C ATOM 0 H ILE A 10 -0.142 -1.776 6.085 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.230 0.867 6.829 1.00 0.00 H new ATOM 0 HB ILE A 10 1.010 -0.620 8.228 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.947 -0.688 8.915 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.033 -2.025 8.247 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.396 0.891 10.086 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.841 1.800 8.623 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.872 1.617 9.070 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.310 -2.276 10.665 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.408 -2.061 10.254 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.521 -0.703 10.932 1.00 0.00 H new ATOM 181 N LEU A 11 0.535 1.838 5.296 1.00 0.00 N ATOM 182 CA LEU A 11 1.581 2.396 4.473 1.00 0.00 C ATOM 183 C LEU A 11 2.255 3.534 5.217 1.00 0.00 C ATOM 184 O LEU A 11 1.588 4.430 5.733 1.00 0.00 O ATOM 185 CB LEU A 11 1.025 2.891 3.130 1.00 0.00 C ATOM 186 CG LEU A 11 0.371 1.833 2.227 1.00 0.00 C ATOM 187 CD1 LEU A 11 1.219 0.573 2.159 1.00 0.00 C ATOM 188 CD2 LEU A 11 -1.039 1.507 2.691 1.00 0.00 C ATOM 0 H LEU A 11 -0.372 2.299 5.222 1.00 0.00 H new ATOM 0 HA LEU A 11 2.312 1.616 4.261 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.289 3.670 3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.839 3.357 2.575 1.00 0.00 H new ATOM 0 HG LEU A 11 0.305 2.253 1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.733 -0.158 1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.202 0.817 1.755 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.332 0.156 3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.474 0.756 2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.007 1.121 3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.649 2.410 2.664 1.00 0.00 H new ATOM 200 N ARG A 12 3.572 3.482 5.292 1.00 0.00 N ATOM 201 CA ARG A 12 4.310 4.505 6.045 1.00 0.00 C ATOM 202 C ARG A 12 5.541 5.011 5.288 1.00 0.00 C ATOM 203 O ARG A 12 6.326 4.210 4.777 1.00 0.00 O ATOM 204 CB ARG A 12 4.756 3.939 7.398 1.00 0.00 C ATOM 205 CG ARG A 12 3.643 3.826 8.424 1.00 0.00 C ATOM 206 CD ARG A 12 3.124 5.197 8.810 1.00 0.00 C ATOM 207 NE ARG A 12 2.170 5.140 9.911 1.00 0.00 N ATOM 208 CZ ARG A 12 1.872 6.182 10.682 1.00 0.00 C ATOM 209 NH1 ARG A 12 2.506 7.333 10.504 1.00 0.00 N ATOM 210 NH2 ARG A 12 0.954 6.071 11.632 1.00 0.00 N ATOM 0 H ARG A 12 4.151 2.764 4.855 1.00 0.00 H new ATOM 0 HA ARG A 12 3.632 5.346 6.187 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.191 2.952 7.240 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.544 4.574 7.802 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.829 3.225 8.019 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.011 3.309 9.310 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.962 5.834 9.092 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.649 5.660 7.945 1.00 0.00 H new ATOM 0 HE ARG A 12 1.705 4.252 10.100 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.218 7.416 9.779 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.281 8.135 11.092 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.472 5.183 11.775 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.729 6.873 12.220 1.00 0.00 H new ATOM 224 N LEU A 13 5.697 6.345 5.211 1.00 0.00 N ATOM 225 CA LEU A 13 6.928 6.935 4.758 1.00 0.00 C ATOM 226 C LEU A 13 8.058 6.383 5.586 1.00 0.00 C ATOM 227 O LEU A 13 7.935 6.186 6.798 1.00 0.00 O ATOM 228 CB LEU A 13 6.925 8.457 4.936 1.00 0.00 C ATOM 229 CG LEU A 13 6.466 9.332 3.758 1.00 0.00 C ATOM 230 CD1 LEU A 13 7.265 9.023 2.503 1.00 0.00 C ATOM 231 CD2 LEU A 13 4.969 9.222 3.491 1.00 0.00 C ATOM 0 H LEU A 13 4.973 7.019 5.461 1.00 0.00 H new ATOM 0 HA LEU A 13 7.044 6.702 3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.288 8.690 5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.937 8.762 5.201 1.00 0.00 H new ATOM 0 HG LEU A 13 6.659 10.366 4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.919 9.656 1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.322 9.215 2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.128 7.976 2.233 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.702 9.861 2.649 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.716 8.188 3.257 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.417 9.539 4.376 1.00 0.00 H new ATOM 243 N ALA A 14 9.141 6.167 4.920 1.00 0.00 N ATOM 244 CA ALA A 14 10.352 5.636 5.540 1.00 0.00 C ATOM 245 C ALA A 14 10.862 6.579 6.632 1.00 0.00 C ATOM 246 O ALA A 14 11.514 6.149 7.583 1.00 0.00 O ATOM 247 CB ALA A 14 11.429 5.389 4.487 1.00 0.00 C ATOM 0 H ALA A 14 9.233 6.349 3.921 1.00 0.00 H new ATOM 0 HA ALA A 14 10.108 4.682 6.007 1.00 0.00 H new ATOM 0 HB1 ALA A 14 12.324 4.994 4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.063 4.670 3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.670 6.327 3.986 1.00 0.00 H new ATOM 253 N ASP A 15 10.538 7.864 6.494 1.00 0.00 N ATOM 254 CA ASP A 15 10.917 8.864 7.497 1.00 0.00 C ATOM 255 C ASP A 15 10.204 8.605 8.816 1.00 0.00 C ATOM 256 O ASP A 15 10.687 8.973 9.884 1.00 0.00 O ATOM 257 CB ASP A 15 10.554 10.284 7.034 1.00 0.00 C ATOM 258 CG ASP A 15 11.188 10.676 5.717 1.00 0.00 C ATOM 259 OD1 ASP A 15 12.399 10.973 5.696 1.00 0.00 O ATOM 260 OD2 ASP A 15 10.471 10.698 4.696 1.00 0.00 O ATOM 0 H ASP A 15 10.016 8.238 5.702 1.00 0.00 H new ATOM 0 HA ASP A 15 11.996 8.784 7.630 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.471 10.361 6.942 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.860 10.996 7.801 1.00 0.00 H new ATOM 265 N GLY A 16 9.056 7.952 8.729 1.00 0.00 N ATOM 266 CA GLY A 16 8.184 7.847 9.880 1.00 0.00 C ATOM 267 C GLY A 16 6.929 8.656 9.652 1.00 0.00 C ATOM 268 O GLY A 16 6.140 8.900 10.565 1.00 0.00 O ATOM 0 H GLY A 16 8.713 7.494 7.885 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.926 6.803 10.057 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.700 8.204 10.771 1.00 0.00 H new ATOM 272 N SER A 17 6.769 9.090 8.411 1.00 0.00 N ATOM 273 CA SER A 17 5.610 9.856 7.998 1.00 0.00 C ATOM 274 C SER A 17 4.587 8.923 7.350 1.00 0.00 C ATOM 275 O SER A 17 4.648 7.704 7.534 1.00 0.00 O ATOM 276 CB SER A 17 6.047 10.961 7.028 1.00 0.00 C ATOM 277 OG SER A 17 4.984 11.846 6.729 1.00 0.00 O ATOM 0 H SER A 17 7.442 8.919 7.663 1.00 0.00 H new ATOM 0 HA SER A 17 5.144 10.326 8.864 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.875 11.521 7.463 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.416 10.511 6.106 1.00 0.00 H new ATOM 0 HG SER A 17 4.852 11.883 5.759 1.00 0.00 H new ATOM 283 N GLN A 18 3.674 9.477 6.580 1.00 0.00 N ATOM 284 CA GLN A 18 2.565 8.707 6.051 1.00 0.00 C ATOM 285 C GLN A 18 2.244 9.044 4.625 1.00 0.00 C ATOM 286 O GLN A 18 2.182 10.221 4.257 1.00 0.00 O ATOM 287 CB GLN A 18 1.309 9.043 6.798 1.00 0.00 C ATOM 288 CG GLN A 18 0.608 7.868 7.439 1.00 0.00 C ATOM 289 CD GLN A 18 -0.330 8.307 8.545 1.00 0.00 C ATOM 290 OE1 GLN A 18 -0.603 7.556 9.477 1.00 0.00 O ATOM 291 NE2 GLN A 18 -0.809 9.539 8.469 1.00 0.00 N ATOM 0 H GLN A 18 3.677 10.459 6.305 1.00 0.00 H new ATOM 0 HA GLN A 18 2.870 7.665 6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.550 9.769 7.574 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.616 9.529 6.111 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.046 7.323 6.681 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.349 7.179 7.843 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.560 10.135 7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.426 9.892 9.200 1.00 0.00 H new ATOM 300 N PRO A 19 2.033 8.026 3.799 1.00 0.00 N ATOM 301 CA PRO A 19 1.123 8.171 2.707 1.00 0.00 C ATOM 302 C PRO A 19 -0.242 8.083 3.345 1.00 0.00 C ATOM 303 O PRO A 19 -0.691 7.013 3.745 1.00 0.00 O ATOM 304 CB PRO A 19 1.423 6.977 1.808 1.00 0.00 C ATOM 305 CG PRO A 19 2.027 5.956 2.707 1.00 0.00 C ATOM 306 CD PRO A 19 2.639 6.695 3.869 1.00 0.00 C ATOM 0 HA PRO A 19 1.192 9.090 2.125 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.515 6.600 1.337 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.108 7.250 1.005 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.270 5.252 3.054 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.783 5.376 2.178 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.416 6.204 4.816 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.724 6.745 3.783 1.00 0.00 H new ATOM 314 N PRO A 20 -0.890 9.219 3.503 1.00 0.00 N ATOM 315 CA PRO A 20 -1.991 9.363 4.403 1.00 0.00 C ATOM 316 C PRO A 20 -3.322 9.262 3.676 1.00 0.00 C ATOM 317 O PRO A 20 -3.363 8.771 2.558 1.00 0.00 O ATOM 318 CB PRO A 20 -1.679 10.753 4.948 1.00 0.00 C ATOM 319 CG PRO A 20 -1.185 11.512 3.766 1.00 0.00 C ATOM 320 CD PRO A 20 -0.612 10.484 2.825 1.00 0.00 C ATOM 0 HA PRO A 20 -2.093 8.599 5.174 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.565 11.220 5.378 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.927 10.711 5.736 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.995 12.067 3.292 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.428 12.240 4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.085 10.528 1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.457 10.631 2.670 1.00 0.00 H new ATOM 328 N PHE A 21 -4.395 9.699 4.314 1.00 0.00 N ATOM 329 CA PHE A 21 -5.747 9.506 3.791 1.00 0.00 C ATOM 330 C PHE A 21 -5.856 9.914 2.309 1.00 0.00 C ATOM 331 O PHE A 21 -5.765 11.093 1.966 1.00 0.00 O ATOM 332 CB PHE A 21 -6.711 10.302 4.652 1.00 0.00 C ATOM 333 CG PHE A 21 -8.156 9.882 4.582 1.00 0.00 C ATOM 334 CD1 PHE A 21 -8.771 9.609 3.372 1.00 0.00 C ATOM 335 CD2 PHE A 21 -8.900 9.763 5.745 1.00 0.00 C ATOM 336 CE1 PHE A 21 -10.095 9.228 3.324 1.00 0.00 C ATOM 337 CE2 PHE A 21 -10.227 9.383 5.702 1.00 0.00 C ATOM 338 CZ PHE A 21 -10.824 9.113 4.489 1.00 0.00 C ATOM 0 H PHE A 21 -4.360 10.195 5.204 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.999 8.446 3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.383 10.234 5.689 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.643 11.351 4.364 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.207 9.696 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.436 9.970 6.698 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.562 9.019 2.373 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.796 9.298 6.616 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.861 8.812 4.451 1.00 0.00 H new ATOM 348 N GLY A 22 -6.017 8.911 1.444 1.00 0.00 N ATOM 349 CA GLY A 22 -6.155 9.146 0.033 1.00 0.00 C ATOM 350 C GLY A 22 -4.961 8.633 -0.709 1.00 0.00 C ATOM 351 O GLY A 22 -4.849 8.806 -1.920 1.00 0.00 O ATOM 0 H GLY A 22 -6.053 7.928 1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.056 8.656 -0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.274 10.213 -0.153 1.00 0.00 H new ATOM 355 N ALA A 23 -4.056 8.016 0.037 1.00 0.00 N ATOM 356 CA ALA A 23 -2.888 7.414 -0.554 1.00 0.00 C ATOM 357 C ALA A 23 -3.294 6.263 -1.441 1.00 0.00 C ATOM 358 O ALA A 23 -3.587 5.164 -0.967 1.00 0.00 O ATOM 359 CB ALA A 23 -1.911 6.954 0.509 1.00 0.00 C ATOM 0 H ALA A 23 -4.115 7.924 1.051 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.384 8.166 -1.161 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.040 6.504 0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.596 7.809 1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.393 6.218 1.152 1.00 0.00 H new ATOM 365 N SER A 24 -3.404 6.596 -2.706 1.00 0.00 N ATOM 366 CA SER A 24 -3.644 5.650 -3.774 1.00 0.00 C ATOM 367 C SER A 24 -2.444 4.740 -3.964 1.00 0.00 C ATOM 368 O SER A 24 -1.422 5.170 -4.485 1.00 0.00 O ATOM 369 CB SER A 24 -3.906 6.420 -5.072 1.00 0.00 C ATOM 370 OG SER A 24 -5.285 6.714 -5.230 1.00 0.00 O ATOM 0 H SER A 24 -3.327 7.560 -3.031 1.00 0.00 H new ATOM 0 HA SER A 24 -4.508 5.037 -3.516 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.333 7.347 -5.069 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.558 5.833 -5.922 1.00 0.00 H new ATOM 0 HG SER A 24 -5.421 7.207 -6.066 1.00 0.00 H new ATOM 376 N VAL A 25 -2.560 3.501 -3.527 1.00 0.00 N ATOM 377 CA VAL A 25 -1.512 2.537 -3.763 1.00 0.00 C ATOM 378 C VAL A 25 -1.883 1.630 -4.939 1.00 0.00 C ATOM 379 O VAL A 25 -2.856 0.832 -4.882 1.00 0.00 O ATOM 380 CB VAL A 25 -1.175 1.702 -2.502 1.00 0.00 C ATOM 381 CG1 VAL A 25 -0.751 2.607 -1.358 1.00 0.00 C ATOM 382 CG2 VAL A 25 -2.339 0.844 -2.064 1.00 0.00 C ATOM 0 H VAL A 25 -3.364 3.144 -3.011 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.609 3.094 -4.014 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.350 1.042 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.519 2.001 -0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.132 3.175 -1.651 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.562 3.295 -1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.059 0.276 -1.177 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.193 1.480 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.606 0.156 -2.866 1.00 0.00 H new ATOM 392 N THR A 26 -1.118 1.797 -6.018 1.00 0.00 N ATOM 393 CA THR A 26 -1.297 1.021 -7.238 1.00 0.00 C ATOM 394 C THR A 26 0.043 0.870 -7.912 1.00 0.00 C ATOM 395 O THR A 26 0.738 1.858 -8.101 1.00 0.00 O ATOM 396 CB THR A 26 -2.302 1.676 -8.221 1.00 0.00 C ATOM 397 OG1 THR A 26 -1.947 1.372 -9.573 1.00 0.00 O ATOM 398 CG2 THR A 26 -2.367 3.188 -8.029 1.00 0.00 C ATOM 0 H THR A 26 -0.358 2.475 -6.067 1.00 0.00 H new ATOM 0 HA THR A 26 -1.710 0.051 -6.962 1.00 0.00 H new ATOM 0 HB THR A 26 -3.288 1.264 -8.007 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.367 2.021 -10.175 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.081 3.614 -8.734 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.685 3.412 -7.011 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.382 3.620 -8.205 1.00 0.00 H new ATOM 406 N SER A 27 0.423 -0.353 -8.261 1.00 0.00 N ATOM 407 CA SER A 27 1.749 -0.559 -8.830 1.00 0.00 C ATOM 408 C SER A 27 1.863 0.199 -10.150 1.00 0.00 C ATOM 409 O SER A 27 0.865 0.701 -10.658 1.00 0.00 O ATOM 410 CB SER A 27 2.035 -2.043 -9.042 1.00 0.00 C ATOM 411 OG SER A 27 1.527 -2.493 -10.290 1.00 0.00 O ATOM 0 H SER A 27 -0.147 -1.193 -8.165 1.00 0.00 H new ATOM 0 HA SER A 27 2.490 -0.176 -8.128 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.110 -2.218 -9.000 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.586 -2.621 -8.234 1.00 0.00 H new ATOM 0 HG SER A 27 1.861 -3.396 -10.472 1.00 0.00 H new ATOM 417 N GLU A 28 3.054 0.271 -10.722 1.00 0.00 N ATOM 418 CA GLU A 28 3.222 1.017 -11.968 1.00 0.00 C ATOM 419 C GLU A 28 2.513 0.336 -13.143 1.00 0.00 C ATOM 420 O GLU A 28 2.429 0.897 -14.235 1.00 0.00 O ATOM 421 CB GLU A 28 4.702 1.243 -12.280 1.00 0.00 C ATOM 422 CG GLU A 28 5.576 0.017 -12.083 1.00 0.00 C ATOM 423 CD GLU A 28 7.008 0.257 -12.510 1.00 0.00 C ATOM 424 OE1 GLU A 28 7.620 1.240 -12.036 1.00 0.00 O ATOM 425 OE2 GLU A 28 7.516 -0.526 -13.338 1.00 0.00 O ATOM 0 H GLU A 28 3.902 -0.164 -10.359 1.00 0.00 H new ATOM 0 HA GLU A 28 2.752 1.990 -11.825 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.796 1.580 -13.312 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.076 2.047 -11.647 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.557 -0.275 -11.033 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.164 -0.816 -12.653 1.00 0.00 H new ATOM 432 N LYS A 29 2.000 -0.867 -12.923 1.00 0.00 N ATOM 433 CA LYS A 29 1.170 -1.525 -13.925 1.00 0.00 C ATOM 434 C LYS A 29 -0.306 -1.226 -13.648 1.00 0.00 C ATOM 435 O LYS A 29 -1.173 -1.454 -14.491 1.00 0.00 O ATOM 436 CB LYS A 29 1.421 -3.038 -13.927 1.00 0.00 C ATOM 437 CG LYS A 29 0.755 -3.765 -15.087 1.00 0.00 C ATOM 438 CD LYS A 29 1.192 -3.182 -16.421 1.00 0.00 C ATOM 439 CE LYS A 29 0.427 -3.790 -17.582 1.00 0.00 C ATOM 440 NZ LYS A 29 0.766 -3.126 -18.865 1.00 0.00 N ATOM 0 H LYS A 29 2.142 -1.404 -12.067 1.00 0.00 H new ATOM 0 HA LYS A 29 1.432 -1.139 -14.910 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.495 -3.220 -13.964 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.059 -3.459 -12.989 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.008 -4.825 -15.049 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.328 -3.692 -14.992 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.041 -2.103 -16.412 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.259 -3.354 -16.560 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.654 -4.854 -17.651 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.644 -3.704 -17.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.226 -3.566 -19.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.527 -2.116 -18.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.784 -3.230 -19.052 1.00 0.00 H new ATOM 454 N GLY A 30 -0.569 -0.713 -12.454 1.00 0.00 N ATOM 455 CA GLY A 30 -1.910 -0.382 -12.073 1.00 0.00 C ATOM 456 C GLY A 30 -2.449 -1.460 -11.202 1.00 0.00 C ATOM 457 O GLY A 30 -3.639 -1.773 -11.241 1.00 0.00 O ATOM 0 H GLY A 30 0.136 -0.522 -11.742 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.926 0.571 -11.545 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.535 -0.267 -12.959 1.00 0.00 H new ATOM 461 N ARG A 31 -1.546 -2.072 -10.447 1.00 0.00 N ATOM 462 CA ARG A 31 -1.974 -3.022 -9.469 1.00 0.00 C ATOM 463 C ARG A 31 -2.586 -2.241 -8.334 1.00 0.00 C ATOM 464 O ARG A 31 -1.886 -1.820 -7.419 1.00 0.00 O ATOM 465 CB ARG A 31 -0.812 -3.872 -8.952 1.00 0.00 C ATOM 466 CG ARG A 31 -1.253 -5.108 -8.176 1.00 0.00 C ATOM 467 CD ARG A 31 -2.146 -6.018 -9.006 1.00 0.00 C ATOM 468 NE ARG A 31 -2.528 -7.227 -8.269 1.00 0.00 N ATOM 469 CZ ARG A 31 -3.388 -8.142 -8.723 1.00 0.00 C ATOM 470 NH1 ARG A 31 -4.004 -7.968 -9.885 1.00 0.00 N ATOM 471 NH2 ARG A 31 -3.642 -9.232 -8.008 1.00 0.00 N ATOM 0 H ARG A 31 -0.538 -1.923 -10.501 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.691 -3.711 -9.915 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.198 -4.184 -9.797 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.181 -3.257 -8.310 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.374 -5.663 -7.850 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.787 -4.800 -7.277 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.043 -5.475 -9.303 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.627 -6.300 -9.922 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.110 -7.379 -7.351 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.822 -7.131 -10.438 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.660 -8.672 -10.225 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.180 -9.372 -7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.299 -9.929 -8.357 1.00 0.00 H new ATOM 485 N GLU A 32 -3.873 -1.995 -8.436 1.00 0.00 N ATOM 486 CA GLU A 32 -4.520 -1.106 -7.513 1.00 0.00 C ATOM 487 C GLU A 32 -4.946 -1.862 -6.278 1.00 0.00 C ATOM 488 O GLU A 32 -6.007 -2.492 -6.246 1.00 0.00 O ATOM 489 CB GLU A 32 -5.707 -0.412 -8.173 1.00 0.00 C ATOM 490 CG GLU A 32 -5.357 0.238 -9.504 1.00 0.00 C ATOM 491 CD GLU A 32 -6.449 1.161 -10.003 1.00 0.00 C ATOM 492 OE1 GLU A 32 -6.649 2.235 -9.404 1.00 0.00 O ATOM 493 OE2 GLU A 32 -7.112 0.818 -11.005 1.00 0.00 O ATOM 0 H GLU A 32 -4.484 -2.398 -9.146 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.812 -0.333 -7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.504 -1.139 -8.329 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -6.098 0.348 -7.496 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.430 0.801 -9.397 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.174 -0.538 -10.247 1.00 0.00 H new ATOM 500 N LEU A 33 -4.093 -1.820 -5.274 1.00 0.00 N ATOM 501 CA LEU A 33 -4.371 -2.524 -4.044 1.00 0.00 C ATOM 502 C LEU A 33 -5.321 -1.711 -3.181 1.00 0.00 C ATOM 503 O LEU A 33 -6.194 -2.285 -2.548 1.00 0.00 O ATOM 504 CB LEU A 33 -3.081 -2.862 -3.295 1.00 0.00 C ATOM 505 CG LEU A 33 -2.231 -3.962 -3.944 1.00 0.00 C ATOM 506 CD1 LEU A 33 -3.101 -4.909 -4.752 1.00 0.00 C ATOM 507 CD2 LEU A 33 -1.150 -3.374 -4.822 1.00 0.00 C ATOM 0 H LEU A 33 -3.210 -1.310 -5.287 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.855 -3.470 -4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.478 -1.958 -3.212 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.336 -3.170 -2.281 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.752 -4.523 -3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.477 -5.681 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.838 -5.375 -4.097 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.614 -4.352 -5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.565 -4.179 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.607 -2.778 -5.612 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.497 -2.741 -4.221 1.00 0.00 H new ATOM 519 N GLY A 34 -5.182 -0.377 -3.158 1.00 0.00 N ATOM 520 CA GLY A 34 -6.144 0.397 -2.375 1.00 0.00 C ATOM 521 C GLY A 34 -5.759 1.847 -2.144 1.00 0.00 C ATOM 522 O GLY A 34 -4.965 2.401 -2.887 1.00 0.00 O ATOM 0 H GLY A 34 -4.460 0.158 -3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.109 0.368 -2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.277 -0.087 -1.408 1.00 0.00 H new ATOM 526 N MET A 35 -6.362 2.457 -1.110 1.00 0.00 N ATOM 527 CA MET A 35 -6.168 3.884 -0.766 1.00 0.00 C ATOM 528 C MET A 35 -6.374 4.082 0.714 1.00 0.00 C ATOM 529 O MET A 35 -7.290 3.491 1.294 1.00 0.00 O ATOM 530 CB MET A 35 -7.164 4.757 -1.516 1.00 0.00 C ATOM 531 CG MET A 35 -7.117 4.495 -2.990 1.00 0.00 C ATOM 532 SD MET A 35 -8.699 4.759 -3.821 1.00 0.00 S ATOM 533 CE MET A 35 -9.712 3.510 -3.031 1.00 0.00 C ATOM 0 H MET A 35 -7.004 1.974 -0.482 1.00 0.00 H new ATOM 0 HA MET A 35 -5.154 4.169 -1.048 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.170 4.567 -1.143 1.00 0.00 H new ATOM 0 HB3 MET A 35 -6.946 5.808 -1.324 1.00 0.00 H new ATOM 0 HG2 MET A 35 -6.366 5.143 -3.442 1.00 0.00 H new ATOM 0 HG3 MET A 35 -6.795 3.467 -3.158 1.00 0.00 H new ATOM 0 HE1 MET A 35 -10.491 3.184 -3.720 1.00 0.00 H new ATOM 0 HE2 MET A 35 -9.090 2.658 -2.756 1.00 0.00 H new ATOM 0 HE3 MET A 35 -10.172 3.928 -2.135 1.00 0.00 H new ATOM 543 N VAL A 36 -5.513 4.878 1.338 1.00 0.00 N ATOM 544 CA VAL A 36 -5.652 5.124 2.775 1.00 0.00 C ATOM 545 C VAL A 36 -6.983 5.799 3.056 1.00 0.00 C ATOM 546 O VAL A 36 -7.326 6.779 2.411 1.00 0.00 O ATOM 547 CB VAL A 36 -4.521 6.006 3.359 1.00 0.00 C ATOM 548 CG1 VAL A 36 -4.854 6.403 4.786 1.00 0.00 C ATOM 549 CG2 VAL A 36 -3.177 5.296 3.335 1.00 0.00 C ATOM 0 H VAL A 36 -4.730 5.354 0.890 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.593 4.149 3.258 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.446 6.894 2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.053 7.023 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.788 6.964 4.799 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.961 5.507 5.397 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.412 5.950 3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.237 4.383 3.927 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.916 5.045 2.307 1.00 0.00 H new ATOM 559 N ALA A 37 -7.745 5.275 3.996 1.00 0.00 N ATOM 560 CA ALA A 37 -8.950 5.965 4.398 1.00 0.00 C ATOM 561 C ALA A 37 -9.015 6.082 5.910 1.00 0.00 C ATOM 562 O ALA A 37 -10.007 5.690 6.527 1.00 0.00 O ATOM 563 CB ALA A 37 -10.176 5.262 3.846 1.00 0.00 C ATOM 0 H ALA A 37 -7.558 4.398 4.483 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.930 6.973 3.984 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -11.073 5.796 4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.126 5.244 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.211 4.240 4.225 1.00 0.00 H new ATOM 569 N ASP A 38 -7.939 6.663 6.461 1.00 0.00 N ATOM 570 CA ASP A 38 -7.798 7.008 7.884 1.00 0.00 C ATOM 571 C ASP A 38 -6.329 6.900 8.255 1.00 0.00 C ATOM 572 O ASP A 38 -5.730 5.836 8.089 1.00 0.00 O ATOM 573 CB ASP A 38 -8.591 6.082 8.815 1.00 0.00 C ATOM 574 CG ASP A 38 -8.952 6.743 10.131 1.00 0.00 C ATOM 575 OD1 ASP A 38 -8.034 7.126 10.883 1.00 0.00 O ATOM 576 OD2 ASP A 38 -10.160 6.871 10.423 1.00 0.00 O ATOM 0 H ASP A 38 -7.117 6.914 5.912 1.00 0.00 H new ATOM 0 HA ASP A 38 -8.191 8.017 8.013 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.503 5.762 8.312 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.005 5.184 9.013 1.00 0.00 H new ATOM 581 N GLU A 39 -5.759 7.993 8.744 1.00 0.00 N ATOM 582 CA GLU A 39 -4.339 8.046 9.086 1.00 0.00 C ATOM 583 C GLU A 39 -3.470 7.577 7.921 1.00 0.00 C ATOM 584 O GLU A 39 -3.259 8.313 6.959 1.00 0.00 O ATOM 585 CB GLU A 39 -4.026 7.211 10.334 1.00 0.00 C ATOM 586 CG GLU A 39 -4.835 7.598 11.555 1.00 0.00 C ATOM 587 CD GLU A 39 -4.208 7.085 12.833 1.00 0.00 C ATOM 588 OE1 GLU A 39 -3.310 7.767 13.373 1.00 0.00 O ATOM 589 OE2 GLU A 39 -4.593 5.997 13.303 1.00 0.00 O ATOM 0 H GLU A 39 -6.262 8.864 8.915 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.106 9.089 9.301 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.207 6.160 10.110 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.966 7.309 10.568 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.922 8.683 11.604 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.846 7.201 11.462 1.00 0.00 H new ATOM 596 N GLY A 40 -2.987 6.342 8.016 1.00 0.00 N ATOM 597 CA GLY A 40 -2.160 5.766 6.973 1.00 0.00 C ATOM 598 C GLY A 40 -2.545 4.330 6.703 1.00 0.00 C ATOM 599 O GLY A 40 -1.714 3.506 6.315 1.00 0.00 O ATOM 0 H GLY A 40 -3.157 5.723 8.809 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.262 6.351 6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.112 5.815 7.267 1.00 0.00 H new ATOM 603 N LEU A 41 -3.814 4.030 6.929 1.00 0.00 N ATOM 604 CA LEU A 41 -4.334 2.692 6.730 1.00 0.00 C ATOM 605 C LEU A 41 -5.130 2.629 5.434 1.00 0.00 C ATOM 606 O LEU A 41 -6.198 3.240 5.325 1.00 0.00 O ATOM 607 CB LEU A 41 -5.243 2.311 7.897 1.00 0.00 C ATOM 608 CG LEU A 41 -5.435 0.810 8.123 1.00 0.00 C ATOM 609 CD1 LEU A 41 -4.163 0.190 8.672 1.00 0.00 C ATOM 610 CD2 LEU A 41 -6.605 0.564 9.065 1.00 0.00 C ATOM 0 H LEU A 41 -4.507 4.705 7.254 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.498 1.995 6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.836 2.748 8.809 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.221 2.764 7.735 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.659 0.338 7.166 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.316 -0.878 8.827 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.349 0.340 7.963 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.909 0.662 9.621 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.730 -0.508 9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.409 1.046 10.023 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.515 0.978 8.631 1.00 0.00 H new ATOM 622 N ALA A 42 -4.610 1.920 4.450 1.00 0.00 N ATOM 623 CA ALA A 42 -5.367 1.723 3.226 1.00 0.00 C ATOM 624 C ALA A 42 -5.972 0.334 3.230 1.00 0.00 C ATOM 625 O ALA A 42 -5.276 -0.658 3.458 1.00 0.00 O ATOM 626 CB ALA A 42 -4.508 1.945 1.976 1.00 0.00 C ATOM 0 H ALA A 42 -3.690 1.480 4.470 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.164 2.466 3.191 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.115 1.787 1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.122 2.964 1.976 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.675 1.242 1.977 1.00 0.00 H new ATOM 632 N TRP A 43 -7.273 0.270 3.027 1.00 0.00 N ATOM 633 CA TRP A 43 -7.968 -0.995 2.945 1.00 0.00 C ATOM 634 C TRP A 43 -7.678 -1.633 1.617 1.00 0.00 C ATOM 635 O TRP A 43 -8.390 -1.389 0.640 1.00 0.00 O ATOM 636 CB TRP A 43 -9.437 -0.773 3.073 1.00 0.00 C ATOM 637 CG TRP A 43 -9.663 -0.390 4.459 1.00 0.00 C ATOM 638 CD1 TRP A 43 -9.463 0.828 5.030 1.00 0.00 C ATOM 639 CD2 TRP A 43 -9.989 -1.291 5.490 1.00 0.00 C ATOM 640 NE1 TRP A 43 -9.626 0.723 6.377 1.00 0.00 N ATOM 641 CE2 TRP A 43 -9.961 -0.570 6.672 1.00 0.00 C ATOM 642 CE3 TRP A 43 -10.309 -2.650 5.525 1.00 0.00 C ATOM 643 CZ2 TRP A 43 -10.213 -1.152 7.872 1.00 0.00 C ATOM 644 CZ3 TRP A 43 -10.585 -3.230 6.739 1.00 0.00 C ATOM 645 CH2 TRP A 43 -10.525 -2.480 7.909 1.00 0.00 C ATOM 0 H TRP A 43 -7.872 1.088 2.915 1.00 0.00 H new ATOM 0 HA TRP A 43 -7.630 -1.646 3.751 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -9.775 0.008 2.392 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -9.992 -1.677 2.822 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -9.214 1.735 4.499 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -9.517 1.480 7.052 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -10.339 -3.233 4.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -10.167 -0.573 8.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -10.851 -4.276 6.786 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -10.728 -2.954 8.858 1.00 0.00 H new ATOM 656 N LEU A 44 -6.632 -2.402 1.549 1.00 0.00 N ATOM 657 CA LEU A 44 -6.241 -2.870 0.253 1.00 0.00 C ATOM 658 C LEU A 44 -7.050 -4.091 -0.124 1.00 0.00 C ATOM 659 O LEU A 44 -7.877 -4.571 0.645 1.00 0.00 O ATOM 660 CB LEU A 44 -4.737 -3.153 0.189 1.00 0.00 C ATOM 661 CG LEU A 44 -3.832 -1.983 0.573 1.00 0.00 C ATOM 662 CD1 LEU A 44 -2.443 -2.157 -0.011 1.00 0.00 C ATOM 663 CD2 LEU A 44 -4.426 -0.675 0.110 1.00 0.00 C ATOM 0 H LEU A 44 -6.058 -2.707 2.335 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.447 -2.083 -0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.514 -3.993 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.486 -3.466 -0.824 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.751 -1.967 1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.819 -1.311 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.002 -3.079 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.509 -2.206 -1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.766 0.145 0.393 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.540 -0.691 -0.974 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -5.401 -0.533 0.576 1.00 0.00 H new ATOM 675 N SER A 45 -6.819 -4.575 -1.310 1.00 0.00 N ATOM 676 CA SER A 45 -7.498 -5.737 -1.789 1.00 0.00 C ATOM 677 C SER A 45 -6.506 -6.609 -2.528 1.00 0.00 C ATOM 678 O SER A 45 -6.340 -6.498 -3.740 1.00 0.00 O ATOM 679 CB SER A 45 -8.660 -5.335 -2.701 1.00 0.00 C ATOM 680 OG SER A 45 -9.559 -4.475 -2.020 1.00 0.00 O ATOM 0 H SER A 45 -6.154 -4.173 -1.970 1.00 0.00 H new ATOM 0 HA SER A 45 -7.914 -6.296 -0.951 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.275 -4.836 -3.590 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.188 -6.226 -3.040 1.00 0.00 H new ATOM 0 HG SER A 45 -10.294 -4.228 -2.620 1.00 0.00 H new ATOM 686 N GLY A 46 -5.814 -7.444 -1.774 1.00 0.00 N ATOM 687 CA GLY A 46 -4.918 -8.410 -2.394 1.00 0.00 C ATOM 688 C GLY A 46 -3.617 -7.847 -2.913 1.00 0.00 C ATOM 689 O GLY A 46 -3.434 -7.723 -4.116 1.00 0.00 O ATOM 0 H GLY A 46 -5.851 -7.476 -0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.692 -9.190 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.443 -8.888 -3.221 1.00 0.00 H new ATOM 693 N VAL A 47 -2.690 -7.560 -2.010 1.00 0.00 N ATOM 694 CA VAL A 47 -1.370 -7.112 -2.431 1.00 0.00 C ATOM 695 C VAL A 47 -0.516 -8.318 -2.810 1.00 0.00 C ATOM 696 O VAL A 47 -0.507 -9.318 -2.091 1.00 0.00 O ATOM 697 CB VAL A 47 -0.647 -6.323 -1.320 1.00 0.00 C ATOM 698 CG1 VAL A 47 0.525 -5.545 -1.890 1.00 0.00 C ATOM 699 CG2 VAL A 47 -1.609 -5.400 -0.596 1.00 0.00 C ATOM 0 H VAL A 47 -2.822 -7.627 -1.001 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.507 -6.452 -3.287 1.00 0.00 H new ATOM 0 HB VAL A 47 -0.259 -7.038 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.021 -4.996 -1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.232 -6.236 -2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.165 -4.843 -2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.074 -4.855 0.182 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -2.037 -4.692 -1.305 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -2.407 -5.989 -0.144 1.00 0.00 H new ATOM 709 N THR A 48 0.181 -8.241 -3.935 1.00 0.00 N ATOM 710 CA THR A 48 1.030 -9.345 -4.349 1.00 0.00 C ATOM 711 C THR A 48 2.407 -9.206 -3.705 1.00 0.00 C ATOM 712 O THR A 48 3.024 -8.146 -3.781 1.00 0.00 O ATOM 713 CB THR A 48 1.193 -9.376 -5.878 1.00 0.00 C ATOM 714 OG1 THR A 48 0.005 -8.870 -6.505 1.00 0.00 O ATOM 715 CG2 THR A 48 1.475 -10.789 -6.368 1.00 0.00 C ATOM 0 H THR A 48 0.176 -7.440 -4.567 1.00 0.00 H new ATOM 0 HA THR A 48 0.557 -10.273 -4.028 1.00 0.00 H new ATOM 0 HB THR A 48 2.041 -8.746 -6.145 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.032 -7.890 -6.515 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.586 -10.783 -7.452 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.394 -11.156 -5.911 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.647 -11.442 -6.092 1.00 0.00 H new ATOM 723 N PRO A 49 2.895 -10.259 -3.038 1.00 0.00 N ATOM 724 CA PRO A 49 4.220 -10.246 -2.416 1.00 0.00 C ATOM 725 C PRO A 49 5.334 -10.123 -3.452 1.00 0.00 C ATOM 726 O PRO A 49 5.515 -11.014 -4.287 1.00 0.00 O ATOM 727 CB PRO A 49 4.298 -11.602 -1.706 1.00 0.00 C ATOM 728 CG PRO A 49 3.295 -12.462 -2.394 1.00 0.00 C ATOM 729 CD PRO A 49 2.196 -11.538 -2.832 1.00 0.00 C ATOM 0 HA PRO A 49 4.350 -9.396 -1.746 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.299 -12.028 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.071 -11.504 -0.644 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.739 -12.974 -3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.914 -13.232 -1.723 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.717 -11.887 -3.747 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.416 -11.453 -2.076 1.00 0.00 H new ATOM 737 N GLY A 50 6.072 -9.018 -3.416 1.00 0.00 N ATOM 738 CA GLY A 50 7.159 -8.847 -4.362 1.00 0.00 C ATOM 739 C GLY A 50 6.866 -7.786 -5.404 1.00 0.00 C ATOM 740 O GLY A 50 7.263 -7.922 -6.562 1.00 0.00 O ATOM 0 H GLY A 50 5.940 -8.249 -2.759 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.067 -8.579 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.354 -9.796 -4.861 1.00 0.00 H new ATOM 744 N GLU A 51 6.182 -6.722 -5.001 1.00 0.00 N ATOM 745 CA GLU A 51 5.789 -5.710 -5.987 1.00 0.00 C ATOM 746 C GLU A 51 6.421 -4.377 -5.712 1.00 0.00 C ATOM 747 O GLU A 51 7.109 -4.187 -4.709 1.00 0.00 O ATOM 748 CB GLU A 51 4.284 -5.480 -6.013 1.00 0.00 C ATOM 749 CG GLU A 51 3.490 -6.678 -6.436 1.00 0.00 C ATOM 750 CD GLU A 51 2.076 -6.321 -6.867 1.00 0.00 C ATOM 751 OE1 GLU A 51 1.893 -5.950 -8.044 1.00 0.00 O ATOM 752 OE2 GLU A 51 1.143 -6.420 -6.037 1.00 0.00 O ATOM 0 H GLU A 51 5.895 -6.536 -4.040 1.00 0.00 H new ATOM 0 HA GLU A 51 6.130 -6.108 -6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.957 -5.173 -5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.065 -4.654 -6.690 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.002 -7.176 -7.259 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.446 -7.389 -5.611 1.00 0.00 H new ATOM 759 N THR A 52 6.151 -3.446 -6.611 1.00 0.00 N ATOM 760 CA THR A 52 6.476 -2.078 -6.356 1.00 0.00 C ATOM 761 C THR A 52 5.244 -1.189 -6.568 1.00 0.00 C ATOM 762 O THR A 52 4.917 -0.768 -7.682 1.00 0.00 O ATOM 763 CB THR A 52 7.690 -1.594 -7.193 1.00 0.00 C ATOM 764 OG1 THR A 52 7.913 -0.188 -6.998 1.00 0.00 O ATOM 765 CG2 THR A 52 7.500 -1.891 -8.675 1.00 0.00 C ATOM 0 H THR A 52 5.711 -3.623 -7.514 1.00 0.00 H new ATOM 0 HA THR A 52 6.779 -1.998 -5.312 1.00 0.00 H new ATOM 0 HB THR A 52 8.565 -2.143 -6.846 1.00 0.00 H new ATOM 0 HG1 THR A 52 8.683 0.098 -7.532 1.00 0.00 H new ATOM 0 HG21 THR A 52 8.369 -1.539 -9.231 1.00 0.00 H new ATOM 0 HG22 THR A 52 7.388 -2.966 -8.819 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.607 -1.381 -9.037 1.00 0.00 H new ATOM 773 N LEU A 53 4.532 -0.977 -5.472 1.00 0.00 N ATOM 774 CA LEU A 53 3.374 -0.102 -5.426 1.00 0.00 C ATOM 775 C LEU A 53 3.723 1.310 -5.830 1.00 0.00 C ATOM 776 O LEU A 53 4.873 1.708 -5.750 1.00 0.00 O ATOM 777 CB LEU A 53 2.841 -0.044 -4.002 1.00 0.00 C ATOM 778 CG LEU A 53 1.718 -1.003 -3.687 1.00 0.00 C ATOM 779 CD1 LEU A 53 1.364 -0.963 -2.209 1.00 0.00 C ATOM 780 CD2 LEU A 53 0.517 -0.632 -4.526 1.00 0.00 C ATOM 0 H LEU A 53 4.747 -1.415 -4.576 1.00 0.00 H new ATOM 0 HA LEU A 53 2.636 -0.506 -6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 53 3.665 -0.240 -3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.495 0.970 -3.803 1.00 0.00 H new ATOM 0 HG LEU A 53 2.036 -2.019 -3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.553 -1.663 -2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.237 -1.242 -1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.049 0.044 -1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.303 -1.316 -4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.211 0.387 -4.292 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.776 -0.699 -5.583 1.00 0.00 H new ATOM 792 N SER A 54 2.719 2.060 -6.236 1.00 0.00 N ATOM 793 CA SER A 54 2.886 3.483 -6.413 1.00 0.00 C ATOM 794 C SER A 54 1.843 4.226 -5.604 1.00 0.00 C ATOM 795 O SER A 54 0.650 3.998 -5.775 1.00 0.00 O ATOM 796 CB SER A 54 2.833 3.865 -7.894 1.00 0.00 C ATOM 797 OG SER A 54 3.792 3.131 -8.639 1.00 0.00 O ATOM 0 H SER A 54 1.785 1.708 -6.448 1.00 0.00 H new ATOM 0 HA SER A 54 3.872 3.771 -6.048 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.835 3.673 -8.288 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.019 4.933 -8.005 1.00 0.00 H new ATOM 0 HG SER A 54 3.740 3.389 -9.583 1.00 0.00 H new ATOM 803 N VAL A 55 2.301 5.082 -4.694 1.00 0.00 N ATOM 804 CA VAL A 55 1.413 5.700 -3.730 1.00 0.00 C ATOM 805 C VAL A 55 1.222 7.194 -4.020 1.00 0.00 C ATOM 806 O VAL A 55 2.189 7.973 -4.048 1.00 0.00 O ATOM 807 CB VAL A 55 1.946 5.496 -2.305 1.00 0.00 C ATOM 808 CG1 VAL A 55 0.890 5.854 -1.279 1.00 0.00 C ATOM 809 CG2 VAL A 55 2.436 4.066 -2.113 1.00 0.00 C ATOM 0 H VAL A 55 3.279 5.359 -4.609 1.00 0.00 H new ATOM 0 HA VAL A 55 0.440 5.217 -3.816 1.00 0.00 H new ATOM 0 HB VAL A 55 2.794 6.164 -2.158 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.290 5.702 -0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.604 6.899 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.015 5.219 -1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.810 3.943 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.612 3.373 -2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.237 3.858 -2.822 1.00 0.00 H new ATOM 819 N ASN A 56 -0.040 7.573 -4.215 1.00 0.00 N ATOM 820 CA ASN A 56 -0.403 8.893 -4.693 1.00 0.00 C ATOM 821 C ASN A 56 -1.362 9.596 -3.736 1.00 0.00 C ATOM 822 O ASN A 56 -2.343 9.002 -3.315 1.00 0.00 O ATOM 823 CB ASN A 56 -1.074 8.717 -6.058 1.00 0.00 C ATOM 824 CG ASN A 56 -2.063 9.810 -6.395 1.00 0.00 C ATOM 825 OD1 ASN A 56 -3.309 9.597 -6.018 1.00 0.00 O flip ATOM 826 ND2 ASN A 56 -1.718 10.824 -6.997 1.00 0.00 N flip ATOM 0 H ASN A 56 -0.840 6.964 -4.043 1.00 0.00 H new ATOM 0 HA ASN A 56 0.491 9.512 -4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.305 8.685 -6.830 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.587 7.756 -6.079 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -0.743 10.948 -7.270 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.407 11.542 -7.224 1.00 0.00 H new ATOM 833 N TRP A 57 -1.102 10.855 -3.394 1.00 0.00 N ATOM 834 CA TRP A 57 -2.110 11.577 -2.626 1.00 0.00 C ATOM 835 C TRP A 57 -2.140 13.085 -2.955 1.00 0.00 C ATOM 836 O TRP A 57 -2.064 13.447 -4.122 1.00 0.00 O ATOM 837 CB TRP A 57 -1.960 11.249 -1.131 1.00 0.00 C ATOM 838 CG TRP A 57 -0.876 11.959 -0.378 1.00 0.00 C ATOM 839 CD1 TRP A 57 -0.978 13.199 0.149 1.00 0.00 C ATOM 840 CD2 TRP A 57 0.419 11.479 0.004 1.00 0.00 C ATOM 841 NE1 TRP A 57 0.171 13.562 0.759 1.00 0.00 N ATOM 842 CE2 TRP A 57 1.035 12.524 0.706 1.00 0.00 C ATOM 843 CE3 TRP A 57 1.134 10.294 -0.177 1.00 0.00 C ATOM 844 CZ2 TRP A 57 2.301 12.433 1.219 1.00 0.00 C ATOM 845 CZ3 TRP A 57 2.414 10.214 0.355 1.00 0.00 C ATOM 846 CH2 TRP A 57 2.981 11.279 1.041 1.00 0.00 C ATOM 0 H TRP A 57 -0.253 11.373 -3.620 1.00 0.00 H new ATOM 0 HA TRP A 57 -3.100 11.232 -2.925 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -2.909 11.466 -0.641 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -1.790 10.177 -1.036 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -1.861 13.818 0.090 1.00 0.00 H new ATOM 0 HE1 TRP A 57 0.356 14.469 1.188 1.00 0.00 H new ATOM 0 HE3 TRP A 57 0.704 9.463 -0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 2.744 13.261 1.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 2.981 9.303 0.232 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.981 11.184 1.438 1.00 0.00 H new ATOM 857 N ASP A 58 -2.371 13.939 -1.961 1.00 0.00 N ATOM 858 CA ASP A 58 -2.163 15.393 -2.091 1.00 0.00 C ATOM 859 C ASP A 58 -0.937 15.702 -2.934 1.00 0.00 C ATOM 860 O ASP A 58 -1.053 16.298 -4.005 1.00 0.00 O ATOM 861 CB ASP A 58 -1.963 16.039 -0.718 1.00 0.00 C ATOM 862 CG ASP A 58 -3.232 16.121 0.102 1.00 0.00 C ATOM 863 OD1 ASP A 58 -3.905 15.083 0.272 1.00 0.00 O ATOM 864 OD2 ASP A 58 -3.542 17.213 0.617 1.00 0.00 O ATOM 0 H ASP A 58 -2.707 13.651 -1.042 1.00 0.00 H new ATOM 0 HA ASP A 58 -3.054 15.796 -2.573 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.217 15.470 -0.163 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.562 17.043 -0.853 1.00 0.00 H new ATOM 869 N GLY A 59 0.248 15.290 -2.465 1.00 0.00 N ATOM 870 CA GLY A 59 1.441 15.498 -3.273 1.00 0.00 C ATOM 871 C GLY A 59 1.552 14.437 -4.345 1.00 0.00 C ATOM 872 O GLY A 59 2.511 14.398 -5.120 1.00 0.00 O ATOM 0 H GLY A 59 0.398 14.830 -1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.407 16.485 -3.734 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.326 15.474 -2.637 1.00 0.00 H new ATOM 876 N LYS A 60 0.559 13.560 -4.337 1.00 0.00 N ATOM 877 CA LYS A 60 0.384 12.540 -5.353 1.00 0.00 C ATOM 878 C LYS A 60 1.353 11.411 -5.225 1.00 0.00 C ATOM 879 O LYS A 60 1.616 10.936 -4.123 1.00 0.00 O ATOM 880 CB LYS A 60 0.343 13.172 -6.729 1.00 0.00 C ATOM 881 CG LYS A 60 -0.893 14.031 -6.861 1.00 0.00 C ATOM 882 CD LYS A 60 -1.440 13.989 -8.280 1.00 0.00 C ATOM 883 CE LYS A 60 -2.779 14.693 -8.391 1.00 0.00 C ATOM 884 NZ LYS A 60 -3.879 13.913 -7.765 1.00 0.00 N ATOM 0 H LYS A 60 -0.158 13.539 -3.612 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.584 12.065 -5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 60 1.236 13.777 -6.888 1.00 0.00 H new ATOM 0 HB3 LYS A 60 0.342 12.397 -7.495 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -1.656 13.685 -6.163 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -0.655 15.060 -6.590 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.726 14.457 -8.958 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -1.548 12.952 -8.597 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.713 15.671 -7.915 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.011 14.865 -9.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -4.791 14.363 -7.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.874 12.943 -8.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.743 13.886 -6.734 1.00 0.00 H new ATOM 898 N ILE A 61 1.825 10.954 -6.339 1.00 0.00 N ATOM 899 CA ILE A 61 2.673 9.792 -6.302 1.00 0.00 C ATOM 900 C ILE A 61 4.025 10.273 -5.851 1.00 0.00 C ATOM 901 O ILE A 61 4.772 10.925 -6.586 1.00 0.00 O ATOM 902 CB ILE A 61 2.694 9.006 -7.660 1.00 0.00 C ATOM 903 CG1 ILE A 61 2.022 7.635 -7.495 1.00 0.00 C ATOM 904 CG2 ILE A 61 4.103 8.799 -8.211 1.00 0.00 C ATOM 905 CD1 ILE A 61 1.559 7.032 -8.803 1.00 0.00 C ATOM 0 H ILE A 61 1.649 11.348 -7.263 1.00 0.00 H new ATOM 0 HA ILE A 61 2.290 9.050 -5.601 1.00 0.00 H new ATOM 0 HB ILE A 61 2.144 9.620 -8.373 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.722 6.951 -7.016 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.167 7.736 -6.827 1.00 0.00 H new ATOM 0 HG21 ILE A 61 4.049 8.250 -9.151 1.00 0.00 H new ATOM 0 HG22 ILE A 61 4.572 9.768 -8.383 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.695 8.232 -7.493 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.094 6.065 -8.613 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.835 7.697 -9.274 1.00 0.00 H new ATOM 0 HD13 ILE A 61 2.414 6.899 -9.466 1.00 0.00 H new ATOM 917 N GLN A 62 4.268 10.088 -4.580 1.00 0.00 N ATOM 918 CA GLN A 62 5.468 10.632 -4.021 1.00 0.00 C ATOM 919 C GLN A 62 6.345 9.541 -3.469 1.00 0.00 C ATOM 920 O GLN A 62 7.564 9.548 -3.648 1.00 0.00 O ATOM 921 CB GLN A 62 5.193 11.699 -2.968 1.00 0.00 C ATOM 922 CG GLN A 62 3.787 12.263 -2.872 1.00 0.00 C ATOM 923 CD GLN A 62 3.791 13.491 -1.975 1.00 0.00 C ATOM 924 OE1 GLN A 62 2.668 13.812 -1.362 1.00 0.00 O flip ATOM 925 NE2 GLN A 62 4.810 14.173 -1.857 1.00 0.00 N flip ATOM 0 H GLN A 62 3.668 9.579 -3.931 1.00 0.00 H new ATOM 0 HA GLN A 62 6.000 11.126 -4.834 1.00 0.00 H new ATOM 0 HB2 GLN A 62 5.452 11.282 -1.995 1.00 0.00 H new ATOM 0 HB3 GLN A 62 5.874 12.530 -3.150 1.00 0.00 H new ATOM 0 HG2 GLN A 62 3.421 12.526 -3.864 1.00 0.00 H new ATOM 0 HG3 GLN A 62 3.109 11.510 -2.472 1.00 0.00 H new ATOM 0 HE21 GLN A 62 5.665 13.901 -2.343 1.00 0.00 H new ATOM 0 HE22 GLN A 62 4.799 15.010 -1.274 1.00 0.00 H new ATOM 934 N CYS A 63 5.719 8.604 -2.811 1.00 0.00 N ATOM 935 CA CYS A 63 6.410 7.420 -2.378 1.00 0.00 C ATOM 936 C CYS A 63 5.782 6.226 -3.039 1.00 0.00 C ATOM 937 O CYS A 63 4.649 6.287 -3.526 1.00 0.00 O ATOM 938 CB CYS A 63 6.370 7.291 -0.870 1.00 0.00 C ATOM 939 SG CYS A 63 4.757 6.839 -0.190 1.00 0.00 S ATOM 0 H CYS A 63 4.730 8.637 -2.563 1.00 0.00 H new ATOM 0 HA CYS A 63 7.459 7.484 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.100 6.542 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.682 8.238 -0.430 1.00 0.00 H new ATOM 944 N GLN A 64 6.532 5.166 -3.113 1.00 0.00 N ATOM 945 CA GLN A 64 6.015 3.965 -3.684 1.00 0.00 C ATOM 946 C GLN A 64 6.229 2.874 -2.711 1.00 0.00 C ATOM 947 O GLN A 64 7.103 2.983 -1.847 1.00 0.00 O ATOM 948 CB GLN A 64 6.694 3.665 -4.996 1.00 0.00 C ATOM 949 CG GLN A 64 6.335 4.680 -6.038 1.00 0.00 C ATOM 950 CD GLN A 64 6.868 4.328 -7.414 1.00 0.00 C ATOM 951 OE1 GLN A 64 6.980 3.038 -7.688 1.00 0.00 O flip ATOM 952 NE2 GLN A 64 7.164 5.207 -8.226 1.00 0.00 N flip ATOM 0 H GLN A 64 7.497 5.111 -2.787 1.00 0.00 H new ATOM 0 HA GLN A 64 4.951 4.071 -3.893 1.00 0.00 H new ATOM 0 HB2 GLN A 64 7.775 3.652 -4.854 1.00 0.00 H new ATOM 0 HB3 GLN A 64 6.406 2.671 -5.338 1.00 0.00 H new ATOM 0 HG2 GLN A 64 5.250 4.774 -6.087 1.00 0.00 H new ATOM 0 HG3 GLN A 64 6.726 5.653 -5.740 1.00 0.00 H new ATOM 0 HE21 GLN A 64 7.062 6.190 -7.973 1.00 0.00 H new ATOM 0 HE22 GLN A 64 7.511 4.951 -9.151 1.00 0.00 H new ATOM 961 N VAL A 65 5.450 1.836 -2.802 1.00 0.00 N ATOM 962 CA VAL A 65 5.598 0.898 -1.750 1.00 0.00 C ATOM 963 C VAL A 65 6.307 -0.350 -2.187 1.00 0.00 C ATOM 964 O VAL A 65 5.979 -0.942 -3.208 1.00 0.00 O ATOM 965 CB VAL A 65 4.274 0.554 -1.043 1.00 0.00 C ATOM 966 CG1 VAL A 65 4.320 -0.828 -0.403 1.00 0.00 C ATOM 967 CG2 VAL A 65 4.001 1.587 0.011 1.00 0.00 C ATOM 0 H VAL A 65 4.764 1.633 -3.529 1.00 0.00 H new ATOM 0 HA VAL A 65 6.227 1.401 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 65 3.478 0.549 -1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.368 -1.034 0.086 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.504 -1.579 -1.171 1.00 0.00 H new ATOM 0 HG13 VAL A 65 5.121 -0.861 0.335 1.00 0.00 H new ATOM 0 HG21 VAL A 65 3.065 1.352 0.517 1.00 0.00 H new ATOM 0 HG22 VAL A 65 4.815 1.591 0.736 1.00 0.00 H new ATOM 0 HG23 VAL A 65 3.925 2.570 -0.454 1.00 0.00 H new ATOM 977 N ASN A 66 7.280 -0.752 -1.408 1.00 0.00 N ATOM 978 CA ASN A 66 7.975 -1.969 -1.726 1.00 0.00 C ATOM 979 C ASN A 66 7.301 -3.151 -1.047 1.00 0.00 C ATOM 980 O ASN A 66 7.324 -3.271 0.176 1.00 0.00 O ATOM 981 CB ASN A 66 9.449 -1.878 -1.334 1.00 0.00 C ATOM 982 CG ASN A 66 10.248 -3.083 -1.790 1.00 0.00 C ATOM 983 OD1 ASN A 66 10.434 -4.043 -1.043 1.00 0.00 O ATOM 984 ND2 ASN A 66 10.718 -3.046 -3.028 1.00 0.00 N ATOM 0 H ASN A 66 7.601 -0.267 -0.570 1.00 0.00 H new ATOM 0 HA ASN A 66 7.931 -2.120 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.881 -0.975 -1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 66 9.528 -1.783 -0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.256 -3.832 -3.393 1.00 0.00 H new ATOM 0 HD22 ASN A 66 10.542 -2.231 -3.616 1.00 0.00 H new ATOM 991 N VAL A 67 6.676 -4.007 -1.844 1.00 0.00 N ATOM 992 CA VAL A 67 5.960 -5.145 -1.291 1.00 0.00 C ATOM 993 C VAL A 67 6.853 -6.365 -1.228 1.00 0.00 C ATOM 994 O VAL A 67 7.280 -6.873 -2.257 1.00 0.00 O ATOM 995 CB VAL A 67 4.681 -5.470 -2.084 1.00 0.00 C ATOM 996 CG1 VAL A 67 3.856 -6.511 -1.343 1.00 0.00 C ATOM 997 CG2 VAL A 67 3.868 -4.209 -2.328 1.00 0.00 C ATOM 0 H VAL A 67 6.650 -3.936 -2.861 1.00 0.00 H new ATOM 0 HA VAL A 67 5.662 -4.867 -0.280 1.00 0.00 H new ATOM 0 HB VAL A 67 4.965 -5.880 -3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 67 2.954 -6.733 -1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 67 4.443 -7.422 -1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 67 3.579 -6.125 -0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.968 -4.459 -2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 67 3.588 -3.766 -1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 67 4.464 -3.496 -2.897 1.00 0.00 H new ATOM 1007 N PRO A 68 7.155 -6.822 -0.002 1.00 0.00 N ATOM 1008 CA PRO A 68 7.963 -8.011 0.258 1.00 0.00 C ATOM 1009 C PRO A 68 7.143 -9.292 0.145 1.00 0.00 C ATOM 1010 O PRO A 68 5.919 -9.246 0.004 1.00 0.00 O ATOM 1011 CB PRO A 68 8.451 -7.818 1.706 1.00 0.00 C ATOM 1012 CG PRO A 68 7.900 -6.501 2.156 1.00 0.00 C ATOM 1013 CD PRO A 68 6.741 -6.199 1.255 1.00 0.00 C ATOM 0 HA PRO A 68 8.774 -8.115 -0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 68 8.100 -8.627 2.347 1.00 0.00 H new ATOM 0 HB3 PRO A 68 9.540 -7.822 1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 68 7.581 -6.549 3.197 1.00 0.00 H new ATOM 0 HG3 PRO A 68 8.657 -5.720 2.090 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.811 -6.623 1.633 1.00 0.00 H new ATOM 0 HD3 PRO A 68 6.580 -5.127 1.144 1.00 0.00 H new ATOM 1021 N GLU A 69 7.820 -10.430 0.216 1.00 0.00 N ATOM 1022 CA GLU A 69 7.164 -11.724 0.043 1.00 0.00 C ATOM 1023 C GLU A 69 6.301 -12.090 1.252 1.00 0.00 C ATOM 1024 O GLU A 69 5.567 -13.075 1.226 1.00 0.00 O ATOM 1025 CB GLU A 69 8.210 -12.812 -0.195 1.00 0.00 C ATOM 1026 CG GLU A 69 9.078 -12.561 -1.415 1.00 0.00 C ATOM 1027 CD GLU A 69 10.127 -13.634 -1.607 1.00 0.00 C ATOM 1028 OE1 GLU A 69 9.804 -14.689 -2.191 1.00 0.00 O ATOM 1029 OE2 GLU A 69 11.278 -13.432 -1.163 1.00 0.00 O ATOM 0 H GLU A 69 8.823 -10.486 0.392 1.00 0.00 H new ATOM 0 HA GLU A 69 6.508 -11.648 -0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 69 8.848 -12.890 0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.705 -13.771 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 69 8.447 -12.511 -2.302 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.567 -11.592 -1.316 1.00 0.00 H new ATOM 1036 N THR A 70 6.381 -11.287 2.302 1.00 0.00 N ATOM 1037 CA THR A 70 5.629 -11.571 3.519 1.00 0.00 C ATOM 1038 C THR A 70 4.192 -11.023 3.448 1.00 0.00 C ATOM 1039 O THR A 70 3.523 -10.881 4.474 1.00 0.00 O ATOM 1040 CB THR A 70 6.353 -10.992 4.758 1.00 0.00 C ATOM 1041 OG1 THR A 70 5.662 -11.361 5.960 1.00 0.00 O ATOM 1042 CG2 THR A 70 6.459 -9.476 4.671 1.00 0.00 C ATOM 0 H THR A 70 6.952 -10.442 2.339 1.00 0.00 H new ATOM 0 HA THR A 70 5.570 -12.655 3.613 1.00 0.00 H new ATOM 0 HB THR A 70 7.360 -11.409 4.781 1.00 0.00 H new ATOM 0 HG1 THR A 70 4.695 -11.321 5.807 1.00 0.00 H new ATOM 0 HG21 THR A 70 6.972 -9.096 5.554 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.021 -9.201 3.779 1.00 0.00 H new ATOM 0 HG23 THR A 70 5.460 -9.044 4.618 1.00 0.00 H new ATOM 1050 N ALA A 71 3.714 -10.739 2.237 1.00 0.00 N ATOM 1051 CA ALA A 71 2.345 -10.257 2.065 1.00 0.00 C ATOM 1052 C ALA A 71 1.343 -11.340 2.446 1.00 0.00 C ATOM 1053 O ALA A 71 1.645 -12.533 2.370 1.00 0.00 O ATOM 1054 CB ALA A 71 2.119 -9.788 0.636 1.00 0.00 C ATOM 0 H ALA A 71 4.246 -10.833 1.372 1.00 0.00 H new ATOM 0 HA ALA A 71 2.193 -9.406 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.094 -9.433 0.527 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.810 -8.977 0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.290 -10.617 -0.050 1.00 0.00 H new ATOM 1060 N ILE A 72 0.150 -10.928 2.861 1.00 0.00 N ATOM 1061 CA ILE A 72 -0.815 -11.883 3.369 1.00 0.00 C ATOM 1062 C ILE A 72 -2.246 -11.433 3.057 1.00 0.00 C ATOM 1063 O ILE A 72 -2.468 -10.295 2.636 1.00 0.00 O ATOM 1064 CB ILE A 72 -0.610 -12.085 4.891 1.00 0.00 C ATOM 1065 CG1 ILE A 72 -1.303 -13.364 5.372 1.00 0.00 C ATOM 1066 CG2 ILE A 72 -1.115 -10.873 5.666 1.00 0.00 C ATOM 1067 CD1 ILE A 72 -0.942 -13.751 6.787 1.00 0.00 C ATOM 0 H ILE A 72 -0.164 -9.957 2.855 1.00 0.00 H new ATOM 0 HA ILE A 72 -0.657 -12.839 2.871 1.00 0.00 H new ATOM 0 HB ILE A 72 0.459 -12.191 5.078 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -2.383 -13.230 5.305 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -1.042 -14.183 4.702 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -0.962 -11.034 6.733 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -0.567 -9.985 5.351 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -2.178 -10.732 5.469 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -1.469 -14.665 7.060 1.00 0.00 H new ATOM 0 HD12 ILE A 72 0.133 -13.918 6.856 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -1.229 -12.950 7.468 1.00 0.00 H new ATOM 1079 N SER A 73 -3.203 -12.334 3.249 1.00 0.00 N ATOM 1080 CA SER A 73 -4.593 -12.082 2.894 1.00 0.00 C ATOM 1081 C SER A 73 -5.434 -11.721 4.117 1.00 0.00 C ATOM 1082 O SER A 73 -5.224 -12.277 5.195 1.00 0.00 O ATOM 1083 CB SER A 73 -5.180 -13.327 2.234 1.00 0.00 C ATOM 1084 OG SER A 73 -6.531 -13.121 1.874 1.00 0.00 O ATOM 0 H SER A 73 -3.037 -13.256 3.653 1.00 0.00 H new ATOM 0 HA SER A 73 -4.615 -11.237 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 73 -4.599 -13.581 1.348 1.00 0.00 H new ATOM 0 HB3 SER A 73 -5.107 -14.173 2.917 1.00 0.00 H new ATOM 0 HG SER A 73 -6.884 -13.932 1.452 1.00 0.00 H new ATOM 1090 N ASP A 74 -6.391 -10.795 3.930 1.00 0.00 N ATOM 1091 CA ASP A 74 -7.360 -10.438 4.990 1.00 0.00 C ATOM 1092 C ASP A 74 -6.710 -10.080 6.328 1.00 0.00 C ATOM 1093 O ASP A 74 -7.356 -10.174 7.373 1.00 0.00 O ATOM 1094 CB ASP A 74 -8.361 -11.578 5.215 1.00 0.00 C ATOM 1095 CG ASP A 74 -9.584 -11.469 4.329 1.00 0.00 C ATOM 1096 OD1 ASP A 74 -10.422 -10.574 4.573 1.00 0.00 O ATOM 1097 OD2 ASP A 74 -9.724 -12.286 3.403 1.00 0.00 O ATOM 0 H ASP A 74 -6.517 -10.280 3.059 1.00 0.00 H new ATOM 0 HA ASP A 74 -7.868 -9.545 4.627 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -7.867 -12.531 5.028 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -8.674 -11.580 6.259 1.00 0.00 H new ATOM 1102 N GLN A 75 -5.455 -9.661 6.313 1.00 0.00 N ATOM 1103 CA GLN A 75 -4.783 -9.288 7.554 1.00 0.00 C ATOM 1104 C GLN A 75 -4.041 -7.972 7.378 1.00 0.00 C ATOM 1105 O GLN A 75 -3.975 -7.434 6.267 1.00 0.00 O ATOM 1106 CB GLN A 75 -3.820 -10.390 8.012 1.00 0.00 C ATOM 1107 CG GLN A 75 -4.521 -11.691 8.387 1.00 0.00 C ATOM 1108 CD GLN A 75 -3.575 -12.752 8.921 1.00 0.00 C ATOM 1109 OE1 GLN A 75 -2.523 -12.331 9.609 1.00 0.00 O flip ATOM 1110 NE2 GLN A 75 -3.798 -13.950 8.727 1.00 0.00 N flip ATOM 0 H GLN A 75 -4.886 -9.570 5.471 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.542 -9.162 8.326 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.103 -10.589 7.216 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.252 -10.032 8.871 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.282 -11.482 9.139 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.037 -12.083 7.511 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.618 -14.236 8.192 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -3.162 -14.654 9.101 1.00 0.00 H new ATOM 1119 N GLN A 76 -3.504 -7.449 8.475 1.00 0.00 N ATOM 1120 CA GLN A 76 -2.779 -6.192 8.424 1.00 0.00 C ATOM 1121 C GLN A 76 -1.325 -6.426 8.061 1.00 0.00 C ATOM 1122 O GLN A 76 -0.718 -7.404 8.495 1.00 0.00 O ATOM 1123 CB GLN A 76 -2.854 -5.452 9.760 1.00 0.00 C ATOM 1124 CG GLN A 76 -4.255 -5.011 10.142 1.00 0.00 C ATOM 1125 CD GLN A 76 -4.264 -4.027 11.298 1.00 0.00 C ATOM 1126 OE1 GLN A 76 -3.391 -4.058 12.169 1.00 0.00 O ATOM 1127 NE2 GLN A 76 -5.246 -3.139 11.310 1.00 0.00 N ATOM 0 H GLN A 76 -3.558 -7.874 9.401 1.00 0.00 H new ATOM 0 HA GLN A 76 -3.249 -5.577 7.656 1.00 0.00 H new ATOM 0 HB2 GLN A 76 -2.461 -6.098 10.545 1.00 0.00 H new ATOM 0 HB3 GLN A 76 -2.208 -4.576 9.715 1.00 0.00 H new ATOM 0 HG2 GLN A 76 -4.736 -4.554 9.277 1.00 0.00 H new ATOM 0 HG3 GLN A 76 -4.847 -5.886 10.410 1.00 0.00 H new ATOM 0 HE21 GLN A 76 -5.949 -3.146 10.571 1.00 0.00 H new ATOM 0 HE22 GLN A 76 -5.299 -2.448 12.058 1.00 0.00 H new ATOM 1136 N LEU A 77 -0.771 -5.530 7.263 1.00 0.00 N ATOM 1137 CA LEU A 77 0.625 -5.607 6.901 1.00 0.00 C ATOM 1138 C LEU A 77 1.135 -4.211 6.643 1.00 0.00 C ATOM 1139 O LEU A 77 0.649 -3.521 5.744 1.00 0.00 O ATOM 1140 CB LEU A 77 0.823 -6.478 5.659 1.00 0.00 C ATOM 1141 CG LEU A 77 2.278 -6.662 5.216 1.00 0.00 C ATOM 1142 CD1 LEU A 77 3.060 -7.460 6.250 1.00 0.00 C ATOM 1143 CD2 LEU A 77 2.336 -7.345 3.859 1.00 0.00 C ATOM 0 H LEU A 77 -1.272 -4.741 6.855 1.00 0.00 H new ATOM 0 HA LEU A 77 1.182 -6.064 7.719 1.00 0.00 H new ATOM 0 HB2 LEU A 77 0.392 -7.460 5.851 1.00 0.00 H new ATOM 0 HB3 LEU A 77 0.262 -6.039 4.834 1.00 0.00 H new ATOM 0 HG LEU A 77 2.737 -5.677 5.129 1.00 0.00 H new ATOM 0 HD11 LEU A 77 4.090 -7.579 5.915 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.047 -6.932 7.203 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.603 -8.442 6.373 1.00 0.00 H new ATOM 0 HD21 LEU A 77 3.376 -7.469 3.558 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.858 -8.323 3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.815 -6.734 3.122 1.00 0.00 H new ATOM 1155 N LEU A 78 2.079 -3.770 7.446 1.00 0.00 N ATOM 1156 CA LEU A 78 2.609 -2.450 7.218 1.00 0.00 C ATOM 1157 C LEU A 78 3.676 -2.512 6.130 1.00 0.00 C ATOM 1158 O LEU A 78 4.437 -3.480 6.048 1.00 0.00 O ATOM 1159 CB LEU A 78 3.113 -1.772 8.524 1.00 0.00 C ATOM 1160 CG LEU A 78 4.308 -2.398 9.291 1.00 0.00 C ATOM 1161 CD1 LEU A 78 4.107 -3.882 9.568 1.00 0.00 C ATOM 1162 CD2 LEU A 78 5.629 -2.151 8.568 1.00 0.00 C ATOM 0 H LEU A 78 2.480 -4.283 8.231 1.00 0.00 H new ATOM 0 HA LEU A 78 1.801 -1.808 6.867 1.00 0.00 H new ATOM 0 HB2 LEU A 78 3.384 -0.745 8.277 1.00 0.00 H new ATOM 0 HB3 LEU A 78 2.271 -1.722 9.214 1.00 0.00 H new ATOM 0 HG LEU A 78 4.353 -1.895 10.257 1.00 0.00 H new ATOM 0 HD11 LEU A 78 4.971 -4.272 10.106 1.00 0.00 H new ATOM 0 HD12 LEU A 78 3.210 -4.021 10.172 1.00 0.00 H new ATOM 0 HD13 LEU A 78 3.996 -4.416 8.625 1.00 0.00 H new ATOM 0 HD21 LEU A 78 6.444 -2.603 9.134 1.00 0.00 H new ATOM 0 HD22 LEU A 78 5.588 -2.595 7.573 1.00 0.00 H new ATOM 0 HD23 LEU A 78 5.800 -1.078 8.480 1.00 0.00 H new ATOM 1174 N LEU A 79 3.707 -1.502 5.278 1.00 0.00 N ATOM 1175 CA LEU A 79 4.576 -1.525 4.117 1.00 0.00 C ATOM 1176 C LEU A 79 5.377 -0.229 3.976 1.00 0.00 C ATOM 1177 O LEU A 79 4.908 0.863 4.355 1.00 0.00 O ATOM 1178 CB LEU A 79 3.749 -1.778 2.853 1.00 0.00 C ATOM 1179 CG LEU A 79 3.067 -3.146 2.777 1.00 0.00 C ATOM 1180 CD1 LEU A 79 2.226 -3.257 1.517 1.00 0.00 C ATOM 1181 CD2 LEU A 79 4.100 -4.258 2.819 1.00 0.00 C ATOM 0 H LEU A 79 3.141 -0.658 5.369 1.00 0.00 H new ATOM 0 HA LEU A 79 5.292 -2.336 4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 79 2.984 -1.005 2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 79 4.399 -1.667 1.985 1.00 0.00 H new ATOM 0 HG LEU A 79 2.410 -3.248 3.641 1.00 0.00 H new ATOM 0 HD11 LEU A 79 1.750 -4.237 1.482 1.00 0.00 H new ATOM 0 HD12 LEU A 79 1.460 -2.481 1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 79 2.864 -3.132 0.642 1.00 0.00 H new ATOM 0 HD21 LEU A 79 3.597 -5.224 2.764 1.00 0.00 H new ATOM 0 HD22 LEU A 79 4.781 -4.154 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 79 4.665 -4.195 3.749 1.00 0.00 H new ATOM 1193 N PRO A 80 6.605 -0.356 3.432 1.00 0.00 N ATOM 1194 CA PRO A 80 7.517 0.767 3.224 1.00 0.00 C ATOM 1195 C PRO A 80 7.136 1.642 2.032 1.00 0.00 C ATOM 1196 O PRO A 80 7.223 1.231 0.867 1.00 0.00 O ATOM 1197 CB PRO A 80 8.868 0.093 2.985 1.00 0.00 C ATOM 1198 CG PRO A 80 8.532 -1.234 2.405 1.00 0.00 C ATOM 1199 CD PRO A 80 7.207 -1.634 3.000 1.00 0.00 C ATOM 0 HA PRO A 80 7.506 1.448 4.075 1.00 0.00 H new ATOM 0 HB2 PRO A 80 9.487 0.677 2.304 1.00 0.00 H new ATOM 0 HB3 PRO A 80 9.428 -0.012 3.914 1.00 0.00 H new ATOM 0 HG2 PRO A 80 8.469 -1.178 1.318 1.00 0.00 H new ATOM 0 HG3 PRO A 80 9.302 -1.968 2.642 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.579 -2.143 2.269 1.00 0.00 H new ATOM 0 HD3 PRO A 80 7.337 -2.317 3.839 1.00 0.00 H new ATOM 1207 N CYS A 81 6.685 2.838 2.368 1.00 0.00 N ATOM 1208 CA CYS A 81 6.417 3.903 1.414 1.00 0.00 C ATOM 1209 C CYS A 81 7.678 4.739 1.266 1.00 0.00 C ATOM 1210 O CYS A 81 7.973 5.626 2.069 1.00 0.00 O ATOM 1211 CB CYS A 81 5.200 4.695 1.925 1.00 0.00 C ATOM 1212 SG CYS A 81 5.247 6.501 1.735 1.00 0.00 S ATOM 0 H CYS A 81 6.490 3.103 3.334 1.00 0.00 H new ATOM 0 HA CYS A 81 6.168 3.532 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 81 4.314 4.324 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 81 5.070 4.470 2.984 1.00 0.00 H new ATOM 1217 N THR A 82 8.462 4.369 0.267 1.00 0.00 N ATOM 1218 CA THR A 82 9.756 4.974 0.031 1.00 0.00 C ATOM 1219 C THR A 82 9.649 6.058 -1.034 1.00 0.00 C ATOM 1220 O THR A 82 9.120 5.817 -2.120 1.00 0.00 O ATOM 1221 CB THR A 82 10.775 3.906 -0.416 1.00 0.00 C ATOM 1222 OG1 THR A 82 10.748 2.799 0.497 1.00 0.00 O ATOM 1223 CG2 THR A 82 12.184 4.483 -0.481 1.00 0.00 C ATOM 0 H THR A 82 8.216 3.640 -0.402 1.00 0.00 H new ATOM 0 HA THR A 82 10.098 5.424 0.963 1.00 0.00 H new ATOM 0 HB THR A 82 10.498 3.567 -1.414 1.00 0.00 H new ATOM 0 HG1 THR A 82 11.395 2.122 0.209 1.00 0.00 H new ATOM 0 HG21 THR A 82 12.881 3.707 -0.799 1.00 0.00 H new ATOM 0 HG22 THR A 82 12.207 5.306 -1.195 1.00 0.00 H new ATOM 0 HG23 THR A 82 12.473 4.849 0.504 1.00 0.00 H new ATOM 1231 N PRO A 83 10.116 7.275 -0.722 1.00 0.00 N ATOM 1232 CA PRO A 83 10.112 8.392 -1.669 1.00 0.00 C ATOM 1233 C PRO A 83 10.954 8.089 -2.905 1.00 0.00 C ATOM 1234 O PRO A 83 11.941 7.355 -2.831 1.00 0.00 O ATOM 1235 CB PRO A 83 10.731 9.549 -0.873 1.00 0.00 C ATOM 1236 CG PRO A 83 10.588 9.158 0.556 1.00 0.00 C ATOM 1237 CD PRO A 83 10.683 7.662 0.578 1.00 0.00 C ATOM 0 HA PRO A 83 9.110 8.609 -2.041 1.00 0.00 H new ATOM 0 HB2 PRO A 83 11.778 9.694 -1.139 1.00 0.00 H new ATOM 0 HB3 PRO A 83 10.217 10.488 -1.078 1.00 0.00 H new ATOM 0 HG2 PRO A 83 11.371 9.609 1.166 1.00 0.00 H new ATOM 0 HG3 PRO A 83 9.634 9.496 0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 83 11.714 7.325 0.685 1.00 0.00 H new ATOM 0 HD3 PRO A 83 10.120 7.234 1.407 1.00 0.00 H new ATOM 1245 N GLN A 84 10.552 8.650 -4.039 1.00 0.00 N ATOM 1246 CA GLN A 84 11.278 8.460 -5.291 1.00 0.00 C ATOM 1247 C GLN A 84 12.650 9.121 -5.220 1.00 0.00 C ATOM 1248 O GLN A 84 13.607 8.664 -5.842 1.00 0.00 O ATOM 1249 CB GLN A 84 10.473 9.034 -6.455 1.00 0.00 C ATOM 1250 CG GLN A 84 9.154 8.318 -6.685 1.00 0.00 C ATOM 1251 CD GLN A 84 8.295 9.010 -7.720 1.00 0.00 C ATOM 1252 OE1 GLN A 84 8.390 8.734 -8.914 1.00 0.00 O ATOM 1253 NE2 GLN A 84 7.452 9.922 -7.267 1.00 0.00 N ATOM 0 H GLN A 84 9.725 9.242 -4.118 1.00 0.00 H new ATOM 0 HA GLN A 84 11.420 7.391 -5.453 1.00 0.00 H new ATOM 0 HB2 GLN A 84 10.277 10.090 -6.266 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.072 8.978 -7.364 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.350 7.295 -7.005 1.00 0.00 H new ATOM 0 HG3 GLN A 84 8.607 8.258 -5.744 1.00 0.00 H new ATOM 0 HE21 GLN A 84 7.404 10.121 -6.268 1.00 0.00 H new ATOM 0 HE22 GLN A 84 6.849 10.427 -7.917 1.00 0.00 H new