USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 484 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 54 ASN : amide:sc= -0.208 K(o=0.027,f=-3.3!) USER MOD Set 1.2: A 88 ASN : amide:sc= 0.235 K(o=0.027,f=-2.4!) USER MOD Single : A 16 HIS : no HD1:sc= 0.495 K(o=0.5,f=-3.6!) USER MOD Single : A 20 HIS : no HD1:sc= 0.268 K(o=0.27,f=-3.4!) USER MOD Single : A 49 LYS NZ :NH3+ -161:sc= -0.038 (180deg=-0.337) USER MOD Single : A 53 SER OG : rot -60:sc= 0.458 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.311 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00449 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 32:sc= -0.344 USER MOD Single : A 62 ASN : amide:sc= 0.031 K(o=0.031,f=-3.9!) USER MOD Single : A 74 MET CE :methyl -166:sc= -0.378 (180deg=-0.577) USER MOD Single : A 75 HIS : no HE2:sc= -2.56 K(o=-2.6,f=-7.9!) USER MOD Single : A 76 SER OG : rot 80:sc= -0.682 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0349 USER MOD Single : A 79 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.011) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 THR OG1 : rot -168:sc= -0.504 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 97 ASN : amide:sc= -0.011 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.087 11.723 1.866 1.00 0.55 N ATOM 184 CA PHE A 14 -7.394 11.195 1.486 1.00 0.65 C ATOM 185 C PHE A 14 -7.226 9.854 0.785 1.00 0.61 C ATOM 186 O PHE A 14 -7.861 8.866 1.143 1.00 0.72 O ATOM 187 CB PHE A 14 -8.145 12.185 0.576 1.00 0.71 C ATOM 188 CG PHE A 14 -9.465 12.659 1.143 1.00 1.61 C ATOM 189 CD1 PHE A 14 -10.504 11.735 1.358 1.00 2.08 C ATOM 190 CD2 PHE A 14 -9.661 14.019 1.447 1.00 3.17 C ATOM 191 CE1 PHE A 14 -11.738 12.171 1.871 1.00 2.83 C ATOM 192 CE2 PHE A 14 -10.897 14.454 1.954 1.00 4.13 C ATOM 193 CZ PHE A 14 -11.936 13.532 2.165 1.00 3.64 C ATOM 0 HA PHE A 14 -7.986 11.054 2.390 1.00 0.65 H new ATOM 0 HB2 PHE A 14 -7.508 13.050 0.393 1.00 0.71 H new ATOM 0 HB3 PHE A 14 -8.324 11.712 -0.389 1.00 0.71 H new ATOM 0 HD1 PHE A 14 -10.353 10.690 1.129 1.00 2.08 H new ATOM 0 HD2 PHE A 14 -8.862 14.728 1.291 1.00 3.17 H new ATOM 0 HE1 PHE A 14 -12.534 11.461 2.039 1.00 2.83 H new ATOM 0 HE2 PHE A 14 -11.049 15.499 2.182 1.00 4.13 H new ATOM 0 HZ PHE A 14 -12.886 13.868 2.553 1.00 3.64 H new ATOM 203 N ILE A 15 -6.348 9.807 -0.214 1.00 0.49 N ATOM 204 CA ILE A 15 -6.078 8.579 -0.947 1.00 0.50 C ATOM 205 C ILE A 15 -5.493 7.477 -0.056 1.00 0.47 C ATOM 206 O ILE A 15 -5.751 6.300 -0.297 1.00 0.53 O ATOM 207 CB ILE A 15 -5.158 8.857 -2.133 1.00 0.46 C ATOM 208 CG1 ILE A 15 -3.779 9.297 -1.615 1.00 0.39 C ATOM 209 CG2 ILE A 15 -5.820 9.847 -3.098 1.00 0.51 C ATOM 210 CD1 ILE A 15 -3.112 10.429 -2.379 1.00 0.54 C ATOM 0 H ILE A 15 -5.810 10.612 -0.534 1.00 0.49 H new ATOM 0 HA ILE A 15 -7.035 8.211 -1.316 1.00 0.50 H new ATOM 0 HB ILE A 15 -4.992 7.952 -2.717 1.00 0.46 H new ATOM 0 HG12 ILE A 15 -3.884 9.600 -0.573 1.00 0.39 H new ATOM 0 HG13 ILE A 15 -3.114 8.433 -1.630 1.00 0.39 H new ATOM 0 HG21 ILE A 15 -5.153 10.036 -3.939 1.00 0.51 H new ATOM 0 HG22 ILE A 15 -6.756 9.427 -3.465 1.00 0.51 H new ATOM 0 HG23 ILE A 15 -6.022 10.783 -2.577 1.00 0.51 H new ATOM 0 HD11 ILE A 15 -2.147 10.655 -1.926 1.00 0.54 H new ATOM 0 HD12 ILE A 15 -2.964 10.130 -3.417 1.00 0.54 H new ATOM 0 HD13 ILE A 15 -3.746 11.315 -2.343 1.00 0.54 H new ATOM 222 N HIS A 16 -4.687 7.826 0.956 1.00 0.41 N ATOM 223 CA HIS A 16 -4.125 6.835 1.863 1.00 0.39 C ATOM 224 C HIS A 16 -5.307 6.156 2.559 1.00 0.53 C ATOM 225 O HIS A 16 -5.436 4.937 2.552 1.00 0.56 O ATOM 226 CB HIS A 16 -3.146 7.496 2.860 1.00 0.40 C ATOM 227 CG HIS A 16 -2.589 6.616 3.965 1.00 0.41 C ATOM 228 ND1 HIS A 16 -1.274 6.198 4.091 1.00 0.53 N ATOM 229 CD2 HIS A 16 -3.238 6.283 5.124 1.00 0.67 C ATOM 230 CE1 HIS A 16 -1.140 5.617 5.301 1.00 0.56 C ATOM 231 NE2 HIS A 16 -2.317 5.666 5.952 1.00 0.65 N ATOM 0 H HIS A 16 -4.414 8.787 1.161 1.00 0.41 H new ATOM 0 HA HIS A 16 -3.536 6.090 1.328 1.00 0.39 H new ATOM 0 HB2 HIS A 16 -2.307 7.900 2.293 1.00 0.40 H new ATOM 0 HB3 HIS A 16 -3.654 8.341 3.324 1.00 0.40 H new ATOM 0 HD2 HIS A 16 -4.278 6.468 5.350 1.00 0.67 H new ATOM 0 HE1 HIS A 16 -0.231 5.181 5.687 1.00 0.56 H new ATOM 0 HE2 HIS A 16 -2.498 5.311 6.891 1.00 0.65 H new ATOM 240 N GLU A 17 -6.204 6.947 3.146 1.00 0.60 N ATOM 241 CA GLU A 17 -7.407 6.426 3.785 1.00 0.67 C ATOM 242 C GLU A 17 -8.248 5.606 2.804 1.00 0.70 C ATOM 243 O GLU A 17 -8.792 4.570 3.175 1.00 0.73 O ATOM 244 CB GLU A 17 -8.210 7.556 4.433 1.00 0.76 C ATOM 245 CG GLU A 17 -7.404 8.161 5.588 1.00 0.84 C ATOM 246 CD GLU A 17 -8.270 9.079 6.449 1.00 1.30 C ATOM 247 OE1 GLU A 17 -9.076 8.524 7.228 1.00 2.63 O ATOM 248 OE2 GLU A 17 -8.106 10.312 6.324 1.00 2.06 O ATOM 0 H GLU A 17 -6.116 7.962 3.191 1.00 0.60 H new ATOM 0 HA GLU A 17 -7.104 5.746 4.581 1.00 0.67 H new ATOM 0 HB2 GLU A 17 -8.438 8.324 3.694 1.00 0.76 H new ATOM 0 HB3 GLU A 17 -9.162 7.175 4.801 1.00 0.76 H new ATOM 0 HG2 GLU A 17 -6.993 7.362 6.205 1.00 0.84 H new ATOM 0 HG3 GLU A 17 -6.559 8.723 5.190 1.00 0.84 H new ATOM 255 N PHE A 18 -8.315 6.012 1.539 1.00 0.69 N ATOM 256 CA PHE A 18 -9.004 5.257 0.501 1.00 0.73 C ATOM 257 C PHE A 18 -8.443 3.844 0.394 1.00 0.68 C ATOM 258 O PHE A 18 -9.208 2.891 0.284 1.00 0.62 O ATOM 259 CB PHE A 18 -8.911 6.016 -0.828 1.00 0.77 C ATOM 260 CG PHE A 18 -10.154 5.917 -1.683 1.00 0.89 C ATOM 261 CD1 PHE A 18 -10.461 4.722 -2.359 1.00 1.85 C ATOM 262 CD2 PHE A 18 -11.010 7.028 -1.796 1.00 1.91 C ATOM 263 CE1 PHE A 18 -11.621 4.643 -3.151 1.00 2.14 C ATOM 264 CE2 PHE A 18 -12.167 6.948 -2.589 1.00 2.04 C ATOM 265 CZ PHE A 18 -12.471 5.756 -3.267 1.00 1.57 C ATOM 0 H PHE A 18 -7.891 6.878 1.206 1.00 0.69 H new ATOM 0 HA PHE A 18 -10.057 5.156 0.763 1.00 0.73 H new ATOM 0 HB2 PHE A 18 -8.708 7.067 -0.621 1.00 0.77 H new ATOM 0 HB3 PHE A 18 -8.062 5.633 -1.394 1.00 0.77 H new ATOM 0 HD1 PHE A 18 -9.807 3.867 -2.270 1.00 1.85 H new ATOM 0 HD2 PHE A 18 -10.777 7.943 -1.272 1.00 1.91 H new ATOM 0 HE1 PHE A 18 -11.858 3.726 -3.670 1.00 2.14 H new ATOM 0 HE2 PHE A 18 -12.822 7.802 -2.677 1.00 2.04 H new ATOM 0 HZ PHE A 18 -13.359 5.695 -3.878 1.00 1.57 H new ATOM 275 N GLY A 19 -7.121 3.690 0.469 1.00 0.73 N ATOM 276 CA GLY A 19 -6.494 2.379 0.536 1.00 0.73 C ATOM 277 C GLY A 19 -7.091 1.536 1.664 1.00 0.70 C ATOM 278 O GLY A 19 -7.427 0.373 1.456 1.00 0.68 O ATOM 0 H GLY A 19 -6.462 4.468 0.485 1.00 0.73 H new ATOM 0 HA2 GLY A 19 -6.623 1.862 -0.415 1.00 0.73 H new ATOM 0 HA3 GLY A 19 -5.421 2.494 0.693 1.00 0.73 H new ATOM 282 N HIS A 20 -7.276 2.114 2.855 1.00 0.70 N ATOM 283 CA HIS A 20 -7.934 1.386 3.937 1.00 0.66 C ATOM 284 C HIS A 20 -9.345 0.966 3.543 1.00 0.52 C ATOM 285 O HIS A 20 -9.720 -0.184 3.749 1.00 0.46 O ATOM 286 CB HIS A 20 -8.001 2.204 5.233 1.00 0.83 C ATOM 287 CG HIS A 20 -6.724 2.251 6.020 1.00 0.97 C ATOM 288 ND1 HIS A 20 -6.305 1.249 6.864 1.00 0.68 N ATOM 289 CD2 HIS A 20 -5.881 3.319 6.159 1.00 3.32 C ATOM 290 CE1 HIS A 20 -5.241 1.716 7.538 1.00 1.55 C ATOM 291 NE2 HIS A 20 -4.951 2.964 7.119 1.00 3.62 N ATOM 0 H HIS A 20 -6.986 3.063 3.089 1.00 0.70 H new ATOM 0 HA HIS A 20 -7.326 0.500 4.118 1.00 0.66 H new ATOM 0 HB2 HIS A 20 -8.296 3.224 4.986 1.00 0.83 H new ATOM 0 HB3 HIS A 20 -8.785 1.790 5.866 1.00 0.83 H new ATOM 0 HD2 HIS A 20 -5.932 4.256 5.624 1.00 3.32 H new ATOM 0 HE1 HIS A 20 -4.700 1.174 8.300 1.00 1.55 H new ATOM 0 HE2 HIS A 20 -4.181 3.544 7.452 1.00 3.62 H new ATOM 300 N ALA A 21 -10.148 1.886 3.012 1.00 0.55 N ATOM 301 CA ALA A 21 -11.514 1.566 2.627 1.00 0.52 C ATOM 302 C ALA A 21 -11.542 0.437 1.591 1.00 0.50 C ATOM 303 O ALA A 21 -12.490 -0.341 1.538 1.00 0.53 O ATOM 304 CB ALA A 21 -12.219 2.823 2.112 1.00 0.60 C ATOM 0 H ALA A 21 -9.875 2.854 2.841 1.00 0.55 H new ATOM 0 HA ALA A 21 -12.054 1.209 3.504 1.00 0.52 H new ATOM 0 HB1 ALA A 21 -13.241 2.575 1.826 1.00 0.60 H new ATOM 0 HB2 ALA A 21 -12.235 3.579 2.897 1.00 0.60 H new ATOM 0 HB3 ALA A 21 -11.684 3.211 1.246 1.00 0.60 H new ATOM 310 N VAL A 22 -10.503 0.312 0.767 1.00 0.54 N ATOM 311 CA VAL A 22 -10.451 -0.798 -0.180 1.00 0.59 C ATOM 312 C VAL A 22 -10.312 -2.133 0.547 1.00 0.50 C ATOM 313 O VAL A 22 -11.005 -3.093 0.202 1.00 0.50 O ATOM 314 CB VAL A 22 -9.361 -0.547 -1.235 1.00 0.79 C ATOM 315 CG1 VAL A 22 -9.060 -1.786 -2.086 1.00 1.00 C ATOM 316 CG2 VAL A 22 -9.814 0.583 -2.167 1.00 0.84 C ATOM 0 H VAL A 22 -9.706 0.948 0.735 1.00 0.54 H new ATOM 0 HA VAL A 22 -11.395 -0.858 -0.722 1.00 0.59 H new ATOM 0 HB VAL A 22 -8.450 -0.283 -0.698 1.00 0.79 H new ATOM 0 HG11 VAL A 22 -8.283 -1.548 -2.813 1.00 1.00 H new ATOM 0 HG12 VAL A 22 -8.718 -2.596 -1.441 1.00 1.00 H new ATOM 0 HG13 VAL A 22 -9.964 -2.096 -2.610 1.00 1.00 H new ATOM 0 HG21 VAL A 22 -9.045 0.766 -2.918 1.00 0.84 H new ATOM 0 HG22 VAL A 22 -10.743 0.297 -2.661 1.00 0.84 H new ATOM 0 HG23 VAL A 22 -9.977 1.491 -1.586 1.00 0.84 H new ATOM 326 N ASP A 23 -9.470 -2.197 1.578 1.00 0.52 N ATOM 327 CA ASP A 23 -9.352 -3.412 2.378 1.00 0.56 C ATOM 328 C ASP A 23 -10.669 -3.762 3.069 1.00 0.52 C ATOM 329 O ASP A 23 -10.868 -4.914 3.457 1.00 0.58 O ATOM 330 CB ASP A 23 -8.256 -3.286 3.445 1.00 0.79 C ATOM 331 CG ASP A 23 -6.842 -3.506 2.931 1.00 0.93 C ATOM 332 OD1 ASP A 23 -6.710 -4.177 1.883 1.00 2.16 O ATOM 333 OD2 ASP A 23 -5.926 -2.992 3.613 1.00 2.17 O ATOM 0 H ASP A 23 -8.867 -1.430 1.875 1.00 0.52 H new ATOM 0 HA ASP A 23 -9.086 -4.208 1.682 1.00 0.56 H new ATOM 0 HB2 ASP A 23 -8.315 -2.294 3.892 1.00 0.79 H new ATOM 0 HB3 ASP A 23 -8.456 -4.006 4.239 1.00 0.79 H new ATOM 692 N ASP A 46 3.677 -11.608 5.531 1.00 0.68 N ATOM 693 CA ASP A 46 5.022 -11.859 5.000 1.00 0.63 C ATOM 694 C ASP A 46 5.526 -10.615 4.272 1.00 0.50 C ATOM 695 O ASP A 46 6.535 -10.030 4.659 1.00 0.51 O ATOM 696 CB ASP A 46 4.994 -13.082 4.072 1.00 0.74 C ATOM 697 CG ASP A 46 6.163 -13.115 3.081 1.00 1.05 C ATOM 698 OD1 ASP A 46 7.269 -13.506 3.504 1.00 1.89 O ATOM 699 OD2 ASP A 46 5.924 -12.764 1.901 1.00 2.19 O ATOM 0 HA ASP A 46 5.710 -12.074 5.818 1.00 0.63 H new ATOM 0 HB2 ASP A 46 5.013 -13.989 4.676 1.00 0.74 H new ATOM 0 HB3 ASP A 46 4.056 -13.088 3.517 1.00 0.74 H new ATOM 704 N ILE A 47 4.781 -10.163 3.260 1.00 0.45 N ATOM 705 CA ILE A 47 5.098 -8.967 2.483 1.00 0.41 C ATOM 706 C ILE A 47 5.374 -7.800 3.436 1.00 0.36 C ATOM 707 O ILE A 47 6.407 -7.141 3.362 1.00 0.41 O ATOM 708 CB ILE A 47 3.914 -8.653 1.549 1.00 0.39 C ATOM 709 CG1 ILE A 47 3.636 -9.755 0.518 1.00 0.43 C ATOM 710 CG2 ILE A 47 4.068 -7.301 0.857 1.00 0.46 C ATOM 711 CD1 ILE A 47 4.488 -9.577 -0.728 1.00 0.47 C ATOM 0 H ILE A 47 3.926 -10.628 2.954 1.00 0.45 H new ATOM 0 HA ILE A 47 5.989 -9.130 1.877 1.00 0.41 H new ATOM 0 HB ILE A 47 3.044 -8.607 2.205 1.00 0.39 H new ATOM 0 HG12 ILE A 47 3.837 -10.730 0.962 1.00 0.43 H new ATOM 0 HG13 ILE A 47 2.581 -9.741 0.244 1.00 0.43 H new ATOM 0 HG21 ILE A 47 3.209 -7.124 0.209 1.00 0.46 H new ATOM 0 HG22 ILE A 47 4.125 -6.513 1.607 1.00 0.46 H new ATOM 0 HG23 ILE A 47 4.980 -7.300 0.259 1.00 0.46 H new ATOM 0 HD11 ILE A 47 4.266 -10.374 -1.437 1.00 0.47 H new ATOM 0 HD12 ILE A 47 4.267 -8.613 -1.185 1.00 0.47 H new ATOM 0 HD13 ILE A 47 5.543 -9.616 -0.456 1.00 0.47 H new ATOM 723 N PHE A 48 4.434 -7.546 4.343 1.00 0.31 N ATOM 724 CA PHE A 48 4.547 -6.499 5.343 1.00 0.29 C ATOM 725 C PHE A 48 5.753 -6.700 6.256 1.00 0.30 C ATOM 726 O PHE A 48 6.315 -5.724 6.734 1.00 0.31 O ATOM 727 CB PHE A 48 3.244 -6.468 6.147 1.00 0.34 C ATOM 728 CG PHE A 48 3.322 -5.609 7.389 1.00 0.34 C ATOM 729 CD1 PHE A 48 3.718 -4.270 7.278 1.00 0.32 C ATOM 730 CD2 PHE A 48 3.104 -6.166 8.659 1.00 0.38 C ATOM 731 CE1 PHE A 48 3.925 -3.497 8.425 1.00 0.36 C ATOM 732 CE2 PHE A 48 3.261 -5.379 9.815 1.00 0.40 C ATOM 733 CZ PHE A 48 3.687 -4.044 9.697 1.00 0.39 C ATOM 0 H PHE A 48 3.562 -8.072 4.401 1.00 0.31 H new ATOM 0 HA PHE A 48 4.706 -5.543 4.844 1.00 0.29 H new ATOM 0 HB2 PHE A 48 2.441 -6.098 5.509 1.00 0.34 H new ATOM 0 HB3 PHE A 48 2.979 -7.486 6.435 1.00 0.34 H new ATOM 0 HD1 PHE A 48 3.864 -3.832 6.302 1.00 0.32 H new ATOM 0 HD2 PHE A 48 2.815 -7.203 8.749 1.00 0.38 H new ATOM 0 HE1 PHE A 48 4.269 -2.477 8.333 1.00 0.36 H new ATOM 0 HE2 PHE A 48 3.055 -5.798 10.789 1.00 0.40 H new ATOM 0 HZ PHE A 48 3.831 -3.441 10.581 1.00 0.39 H new ATOM 743 N LYS A 49 6.169 -7.929 6.555 1.00 0.36 N ATOM 744 CA LYS A 49 7.315 -8.074 7.442 1.00 0.38 C ATOM 745 C LYS A 49 8.558 -7.473 6.808 1.00 0.36 C ATOM 746 O LYS A 49 9.266 -6.712 7.461 1.00 0.39 O ATOM 747 CB LYS A 49 7.569 -9.539 7.821 1.00 0.47 C ATOM 748 CG LYS A 49 7.060 -9.883 9.220 1.00 0.86 C ATOM 749 CD LYS A 49 5.557 -9.632 9.380 1.00 0.91 C ATOM 750 CE LYS A 49 5.155 -8.253 9.912 1.00 0.72 C ATOM 751 NZ LYS A 49 5.767 -7.944 11.219 1.00 0.87 N ATOM 0 H LYS A 49 5.754 -8.797 6.216 1.00 0.36 H new ATOM 0 HA LYS A 49 7.083 -7.533 8.359 1.00 0.38 H new ATOM 0 HB2 LYS A 49 7.083 -10.188 7.092 1.00 0.47 H new ATOM 0 HB3 LYS A 49 8.638 -9.744 7.767 1.00 0.47 H new ATOM 0 HG2 LYS A 49 7.274 -10.930 9.433 1.00 0.86 H new ATOM 0 HG3 LYS A 49 7.604 -9.291 9.956 1.00 0.86 H new ATOM 0 HD2 LYS A 49 5.080 -9.778 8.411 1.00 0.91 H new ATOM 0 HD3 LYS A 49 5.153 -10.390 10.051 1.00 0.91 H new ATOM 0 HE2 LYS A 49 5.447 -7.491 9.190 1.00 0.72 H new ATOM 0 HE3 LYS A 49 4.070 -8.206 10.004 1.00 0.72 H new ATOM 0 HZ1 LYS A 49 5.235 -7.178 11.679 1.00 0.87 H new ATOM 0 HZ2 LYS A 49 5.745 -8.791 11.822 1.00 0.87 H new ATOM 0 HZ3 LYS A 49 6.753 -7.644 11.079 1.00 0.87 H new ATOM 765 N GLU A 50 8.847 -7.862 5.571 1.00 0.38 N ATOM 766 CA GLU A 50 10.066 -7.423 4.915 1.00 0.41 C ATOM 767 C GLU A 50 9.853 -5.999 4.393 1.00 0.39 C ATOM 768 O GLU A 50 10.459 -5.031 4.856 1.00 0.43 O ATOM 769 CB GLU A 50 10.398 -8.419 3.789 1.00 0.49 C ATOM 770 CG GLU A 50 11.809 -8.240 3.222 1.00 1.22 C ATOM 771 CD GLU A 50 12.853 -8.934 4.099 1.00 1.33 C ATOM 772 OE1 GLU A 50 13.002 -8.503 5.264 1.00 1.98 O ATOM 773 OE2 GLU A 50 13.470 -9.899 3.596 1.00 2.13 O ATOM 0 H GLU A 50 8.257 -8.475 5.009 1.00 0.38 H new ATOM 0 HA GLU A 50 10.911 -7.401 5.603 1.00 0.41 H new ATOM 0 HB2 GLU A 50 10.292 -9.435 4.169 1.00 0.49 H new ATOM 0 HB3 GLU A 50 9.672 -8.302 2.984 1.00 0.49 H new ATOM 0 HG2 GLU A 50 11.851 -8.647 2.212 1.00 1.22 H new ATOM 0 HG3 GLU A 50 12.041 -7.178 3.148 1.00 1.22 H new ATOM 780 N GLU A 51 8.952 -5.872 3.424 1.00 0.36 N ATOM 781 CA GLU A 51 8.790 -4.675 2.617 1.00 0.37 C ATOM 782 C GLU A 51 8.155 -3.563 3.454 1.00 0.34 C ATOM 783 O GLU A 51 8.443 -2.378 3.260 1.00 0.38 O ATOM 784 CB GLU A 51 7.940 -4.998 1.381 1.00 0.41 C ATOM 785 CG GLU A 51 8.347 -6.268 0.606 1.00 0.71 C ATOM 786 CD GLU A 51 9.742 -6.218 -0.023 1.00 1.05 C ATOM 787 OE1 GLU A 51 10.674 -5.721 0.637 1.00 2.30 O ATOM 788 OE2 GLU A 51 9.863 -6.723 -1.163 1.00 2.09 O ATOM 0 H GLU A 51 8.301 -6.617 3.175 1.00 0.36 H new ATOM 0 HA GLU A 51 9.765 -4.325 2.279 1.00 0.37 H new ATOM 0 HB2 GLU A 51 6.901 -5.102 1.694 1.00 0.41 H new ATOM 0 HB3 GLU A 51 7.984 -4.148 0.700 1.00 0.41 H new ATOM 0 HG2 GLU A 51 8.300 -7.121 1.283 1.00 0.71 H new ATOM 0 HG3 GLU A 51 7.615 -6.446 -0.182 1.00 0.71 H new ATOM 795 N GLY A 52 7.324 -3.941 4.433 1.00 0.30 N ATOM 796 CA GLY A 52 6.797 -3.081 5.475 1.00 0.31 C ATOM 797 C GLY A 52 7.847 -2.617 6.482 1.00 0.31 C ATOM 798 O GLY A 52 7.578 -2.519 7.676 1.00 0.33 O ATOM 0 H GLY A 52 6.991 -4.902 4.515 1.00 0.30 H new ATOM 0 HA2 GLY A 52 6.338 -2.206 5.014 1.00 0.31 H new ATOM 0 HA3 GLY A 52 6.007 -3.612 6.006 1.00 0.31 H new ATOM 802 N SER A 53 9.041 -2.251 6.018 1.00 0.32 N ATOM 803 CA SER A 53 9.937 -1.411 6.785 1.00 0.34 C ATOM 804 C SER A 53 10.743 -0.481 5.881 1.00 0.35 C ATOM 805 O SER A 53 11.798 0.006 6.280 1.00 0.54 O ATOM 806 CB SER A 53 10.819 -2.312 7.654 1.00 0.45 C ATOM 807 OG SER A 53 11.532 -3.250 6.872 1.00 1.98 O ATOM 0 H SER A 53 9.405 -2.530 5.107 1.00 0.32 H new ATOM 0 HA SER A 53 9.365 -0.752 7.438 1.00 0.34 H new ATOM 0 HB2 SER A 53 11.521 -1.699 8.219 1.00 0.45 H new ATOM 0 HB3 SER A 53 10.199 -2.838 8.380 1.00 0.45 H new ATOM 0 HG SER A 53 10.899 -3.813 6.379 1.00 1.98 H new ATOM 813 N ASN A 54 10.244 -0.211 4.669 1.00 0.32 N ATOM 814 CA ASN A 54 11.054 0.397 3.623 1.00 0.37 C ATOM 815 C ASN A 54 10.309 1.512 2.904 1.00 0.37 C ATOM 816 O ASN A 54 10.861 2.582 2.673 1.00 0.53 O ATOM 817 CB ASN A 54 11.491 -0.720 2.664 1.00 0.45 C ATOM 818 CG ASN A 54 12.606 -0.300 1.716 1.00 0.72 C ATOM 819 OD1 ASN A 54 12.846 0.875 1.477 1.00 1.38 O ATOM 820 ND2 ASN A 54 13.299 -1.265 1.129 1.00 1.58 N ATOM 0 H ASN A 54 9.281 -0.407 4.394 1.00 0.32 H new ATOM 0 HA ASN A 54 11.932 0.872 4.060 1.00 0.37 H new ATOM 0 HB2 ASN A 54 11.823 -1.579 3.246 1.00 0.45 H new ATOM 0 HB3 ASN A 54 10.630 -1.045 2.080 1.00 0.45 H new ATOM 0 HD21 ASN A 54 14.042 -1.031 0.470 1.00 1.58 H new ATOM 0 HD22 ASN A 54 13.090 -2.242 1.336 1.00 1.58 H new ATOM 827 N LEU A 55 9.041 1.278 2.565 1.00 0.30 N ATOM 828 CA LEU A 55 8.278 2.245 1.777 1.00 0.31 C ATOM 829 C LEU A 55 8.209 3.598 2.482 1.00 0.33 C ATOM 830 O LEU A 55 8.247 4.647 1.843 1.00 0.40 O ATOM 831 CB LEU A 55 6.856 1.731 1.529 1.00 0.30 C ATOM 832 CG LEU A 55 6.789 0.341 0.900 1.00 0.33 C ATOM 833 CD1 LEU A 55 5.347 0.033 0.491 1.00 0.37 C ATOM 834 CD2 LEU A 55 7.710 0.274 -0.316 1.00 0.34 C ATOM 0 H LEU A 55 8.525 0.436 2.821 1.00 0.30 H new ATOM 0 HA LEU A 55 8.791 2.371 0.824 1.00 0.31 H new ATOM 0 HB2 LEU A 55 6.318 1.714 2.477 1.00 0.30 H new ATOM 0 HB3 LEU A 55 6.336 2.436 0.880 1.00 0.30 H new ATOM 0 HG LEU A 55 7.118 -0.401 1.627 1.00 0.33 H new ATOM 0 HD11 LEU A 55 5.300 -0.959 0.042 1.00 0.37 H new ATOM 0 HD12 LEU A 55 4.705 0.064 1.371 1.00 0.37 H new ATOM 0 HD13 LEU A 55 5.008 0.775 -0.232 1.00 0.37 H new ATOM 0 HD21 LEU A 55 7.656 -0.721 -0.759 1.00 0.34 H new ATOM 0 HD22 LEU A 55 7.397 1.016 -1.051 1.00 0.34 H new ATOM 0 HD23 LEU A 55 8.735 0.479 -0.008 1.00 0.34 H new ATOM 846 N THR A 56 8.064 3.558 3.805 1.00 0.32 N ATOM 847 CA THR A 56 7.939 4.718 4.677 1.00 0.37 C ATOM 848 C THR A 56 7.747 4.204 6.106 1.00 0.35 C ATOM 849 O THR A 56 7.529 3.009 6.317 1.00 0.31 O ATOM 850 CB THR A 56 6.825 5.682 4.204 1.00 0.44 C ATOM 851 OG1 THR A 56 6.483 6.612 5.215 1.00 0.53 O ATOM 852 CG2 THR A 56 5.535 4.987 3.779 1.00 0.41 C ATOM 0 H THR A 56 8.029 2.677 4.318 1.00 0.32 H new ATOM 0 HA THR A 56 8.844 5.325 4.642 1.00 0.37 H new ATOM 0 HB THR A 56 7.256 6.177 3.334 1.00 0.44 H new ATOM 0 HG1 THR A 56 5.778 7.208 4.886 1.00 0.53 H new ATOM 0 HG21 THR A 56 4.807 5.734 3.462 1.00 0.41 H new ATOM 0 HG22 THR A 56 5.743 4.309 2.952 1.00 0.41 H new ATOM 0 HG23 THR A 56 5.132 4.422 4.619 1.00 0.41 H new ATOM 860 N SER A 57 7.772 5.095 7.098 1.00 0.42 N ATOM 861 CA SER A 57 7.328 4.782 8.446 1.00 0.46 C ATOM 862 C SER A 57 5.883 4.287 8.427 1.00 0.48 C ATOM 863 O SER A 57 5.540 3.383 9.184 1.00 0.47 O ATOM 864 CB SER A 57 7.461 6.025 9.324 1.00 0.60 C ATOM 865 OG SER A 57 8.759 6.565 9.183 1.00 1.00 O ATOM 0 H SER A 57 8.102 6.053 6.984 1.00 0.42 H new ATOM 0 HA SER A 57 7.951 3.988 8.857 1.00 0.46 H new ATOM 0 HB2 SER A 57 6.714 6.766 9.039 1.00 0.60 H new ATOM 0 HB3 SER A 57 7.274 5.768 10.367 1.00 0.60 H new ATOM 0 HG SER A 57 8.844 7.363 9.745 1.00 1.00 H new ATOM 871 N TYR A 58 5.043 4.836 7.539 1.00 0.54 N ATOM 872 CA TYR A 58 3.668 4.361 7.394 1.00 0.58 C ATOM 873 C TYR A 58 3.614 2.915 6.885 1.00 0.50 C ATOM 874 O TYR A 58 2.625 2.210 7.079 1.00 0.60 O ATOM 875 CB TYR A 58 2.846 5.284 6.477 1.00 0.71 C ATOM 876 CG TYR A 58 1.806 6.136 7.181 1.00 0.81 C ATOM 877 CD1 TYR A 58 1.008 5.593 8.208 1.00 0.79 C ATOM 878 CD2 TYR A 58 1.594 7.466 6.769 1.00 0.99 C ATOM 879 CE1 TYR A 58 0.044 6.383 8.853 1.00 0.96 C ATOM 880 CE2 TYR A 58 0.612 8.257 7.394 1.00 1.16 C ATOM 881 CZ TYR A 58 -0.162 7.720 8.448 1.00 1.14 C ATOM 882 OH TYR A 58 -1.109 8.475 9.071 1.00 1.31 O ATOM 0 H TYR A 58 5.293 5.604 6.916 1.00 0.54 H new ATOM 0 HA TYR A 58 3.222 4.383 8.389 1.00 0.58 H new ATOM 0 HB2 TYR A 58 3.531 5.943 5.943 1.00 0.71 H new ATOM 0 HB3 TYR A 58 2.344 4.672 5.728 1.00 0.71 H new ATOM 0 HD1 TYR A 58 1.139 4.562 8.501 1.00 0.79 H new ATOM 0 HD2 TYR A 58 2.189 7.881 5.969 1.00 0.99 H new ATOM 0 HE1 TYR A 58 -0.541 5.968 9.660 1.00 0.96 H new ATOM 0 HE2 TYR A 58 0.450 9.274 7.068 1.00 1.16 H new ATOM 0 HH TYR A 58 -1.125 9.372 8.676 1.00 1.31 H new ATOM 892 N GLY A 59 4.688 2.457 6.247 1.00 0.45 N ATOM 893 CA GLY A 59 4.811 1.096 5.780 1.00 0.43 C ATOM 894 C GLY A 59 5.219 0.166 6.907 1.00 0.38 C ATOM 895 O GLY A 59 5.142 -1.042 6.740 1.00 0.37 O ATOM 0 H GLY A 59 5.503 3.035 6.042 1.00 0.45 H new ATOM 0 HA2 GLY A 59 3.862 0.766 5.358 1.00 0.43 H new ATOM 0 HA3 GLY A 59 5.550 1.048 4.980 1.00 0.43 H new ATOM 899 N ARG A 60 5.650 0.697 8.054 1.00 0.43 N ATOM 900 CA ARG A 60 6.082 -0.105 9.190 1.00 0.45 C ATOM 901 C ARG A 60 5.113 -0.004 10.369 1.00 0.49 C ATOM 902 O ARG A 60 5.242 -0.750 11.338 1.00 0.54 O ATOM 903 CB ARG A 60 7.484 0.353 9.593 1.00 0.52 C ATOM 904 CG ARG A 60 8.216 -0.672 10.469 1.00 0.58 C ATOM 905 CD ARG A 60 9.624 -0.167 10.796 1.00 1.67 C ATOM 906 NE ARG A 60 10.185 -0.836 11.982 1.00 1.66 N ATOM 907 CZ ARG A 60 9.850 -0.556 13.249 1.00 1.65 C ATOM 908 NH1 ARG A 60 8.897 0.342 13.508 1.00 2.32 N ATOM 909 NH2 ARG A 60 10.466 -1.172 14.258 1.00 1.88 N ATOM 0 H ARG A 60 5.708 1.702 8.217 1.00 0.43 H new ATOM 0 HA ARG A 60 6.097 -1.155 8.899 1.00 0.45 H new ATOM 0 HB2 ARG A 60 8.072 0.542 8.695 1.00 0.52 H new ATOM 0 HB3 ARG A 60 7.412 1.298 10.131 1.00 0.52 H new ATOM 0 HG2 ARG A 60 7.658 -0.841 11.390 1.00 0.58 H new ATOM 0 HG3 ARG A 60 8.275 -1.630 9.952 1.00 0.58 H new ATOM 0 HD2 ARG A 60 10.278 -0.336 9.941 1.00 1.67 H new ATOM 0 HD3 ARG A 60 9.593 0.909 10.967 1.00 1.67 H new ATOM 0 HE ARG A 60 10.880 -1.567 11.828 1.00 1.66 H new ATOM 0 HH11 ARG A 60 8.422 0.817 12.741 1.00 2.32 H new ATOM 0 HH12 ARG A 60 8.644 0.553 14.473 1.00 2.32 H new ATOM 0 HH21 ARG A 60 11.195 -1.859 14.067 1.00 1.88 H new ATOM 0 HH22 ARG A 60 10.208 -0.956 15.221 1.00 1.88 H new ATOM 923 N THR A 61 4.175 0.940 10.319 1.00 0.52 N ATOM 924 CA THR A 61 3.026 0.987 11.220 1.00 0.55 C ATOM 925 C THR A 61 2.135 -0.249 10.998 1.00 0.57 C ATOM 926 O THR A 61 2.591 -1.254 10.462 1.00 0.89 O ATOM 927 CB THR A 61 2.297 2.329 11.011 1.00 0.60 C ATOM 928 OG1 THR A 61 2.283 2.692 9.657 1.00 0.99 O ATOM 929 CG2 THR A 61 3.029 3.445 11.749 1.00 0.79 C ATOM 0 H THR A 61 4.192 1.703 9.643 1.00 0.52 H new ATOM 0 HA THR A 61 3.335 0.945 12.265 1.00 0.55 H new ATOM 0 HB THR A 61 1.281 2.200 11.384 1.00 0.60 H new ATOM 0 HG1 THR A 61 2.247 1.885 9.102 1.00 0.99 H new ATOM 0 HG21 THR A 61 2.505 4.388 11.594 1.00 0.79 H new ATOM 0 HG22 THR A 61 3.060 3.218 12.815 1.00 0.79 H new ATOM 0 HG23 THR A 61 4.046 3.528 11.366 1.00 0.79 H new ATOM 937 N ASN A 62 0.873 -0.218 11.438 1.00 0.46 N ATOM 938 CA ASN A 62 -0.023 -1.362 11.316 1.00 0.45 C ATOM 939 C ASN A 62 -0.062 -1.868 9.870 1.00 0.36 C ATOM 940 O ASN A 62 0.105 -1.075 8.945 1.00 0.36 O ATOM 941 CB ASN A 62 -1.430 -0.951 11.780 1.00 0.53 C ATOM 942 CG ASN A 62 -2.226 -2.141 12.285 1.00 1.07 C ATOM 943 OD1 ASN A 62 -1.798 -3.282 12.162 1.00 2.14 O ATOM 944 ND2 ASN A 62 -3.389 -1.887 12.870 1.00 1.42 N ATOM 0 H ASN A 62 0.451 0.596 11.885 1.00 0.46 H new ATOM 0 HA ASN A 62 0.344 -2.174 11.944 1.00 0.45 H new ATOM 0 HB2 ASN A 62 -1.349 -0.206 12.571 1.00 0.53 H new ATOM 0 HB3 ASN A 62 -1.963 -0.481 10.953 1.00 0.53 H new ATOM 0 HD21 ASN A 62 -3.955 -2.654 13.233 1.00 1.42 H new ATOM 0 HD22 ASN A 62 -3.717 -0.925 12.957 1.00 1.42 H new ATOM 951 N GLU A 63 -0.325 -3.158 9.644 1.00 0.37 N ATOM 952 CA GLU A 63 -0.295 -3.689 8.282 1.00 0.36 C ATOM 953 C GLU A 63 -1.316 -2.962 7.405 1.00 0.37 C ATOM 954 O GLU A 63 -1.063 -2.684 6.237 1.00 0.45 O ATOM 955 CB GLU A 63 -0.526 -5.205 8.254 1.00 0.40 C ATOM 956 CG GLU A 63 -0.386 -5.675 6.800 1.00 0.81 C ATOM 957 CD GLU A 63 -0.463 -7.185 6.620 1.00 1.55 C ATOM 958 OE1 GLU A 63 0.395 -7.902 7.181 1.00 2.45 O ATOM 959 OE2 GLU A 63 -1.333 -7.596 5.816 1.00 2.47 O ATOM 0 H GLU A 63 -0.556 -3.838 10.368 1.00 0.37 H new ATOM 0 HA GLU A 63 0.702 -3.511 7.878 1.00 0.36 H new ATOM 0 HB2 GLU A 63 0.198 -5.713 8.891 1.00 0.40 H new ATOM 0 HB3 GLU A 63 -1.516 -5.448 8.640 1.00 0.40 H new ATOM 0 HG2 GLU A 63 -1.170 -5.209 6.203 1.00 0.81 H new ATOM 0 HG3 GLU A 63 0.567 -5.322 6.406 1.00 0.81 H new ATOM 966 N ALA A 64 -2.468 -2.608 7.971 1.00 0.34 N ATOM 967 CA ALA A 64 -3.487 -1.855 7.255 1.00 0.35 C ATOM 968 C ALA A 64 -2.958 -0.552 6.673 1.00 0.34 C ATOM 969 O ALA A 64 -3.455 -0.058 5.666 1.00 0.35 O ATOM 970 CB ALA A 64 -4.677 -1.642 8.188 1.00 0.42 C ATOM 0 H ALA A 64 -2.717 -2.835 8.934 1.00 0.34 H new ATOM 0 HA ALA A 64 -3.810 -2.431 6.388 1.00 0.35 H new ATOM 0 HB1 ALA A 64 -5.451 -1.079 7.667 1.00 0.42 H new ATOM 0 HB2 ALA A 64 -5.076 -2.609 8.495 1.00 0.42 H new ATOM 0 HB3 ALA A 64 -4.354 -1.086 9.068 1.00 0.42 H new ATOM 976 N GLU A 65 -1.969 0.037 7.326 1.00 0.37 N ATOM 977 CA GLU A 65 -1.382 1.288 6.896 1.00 0.35 C ATOM 978 C GLU A 65 -0.357 1.043 5.812 1.00 0.32 C ATOM 979 O GLU A 65 -0.313 1.812 4.864 1.00 0.39 O ATOM 980 CB GLU A 65 -0.772 2.000 8.088 1.00 0.37 C ATOM 981 CG GLU A 65 -1.901 2.178 9.101 1.00 0.45 C ATOM 982 CD GLU A 65 -2.175 3.650 9.355 1.00 0.97 C ATOM 983 OE1 GLU A 65 -2.728 4.264 8.404 1.00 2.65 O ATOM 984 OE2 GLU A 65 -1.855 4.129 10.460 1.00 1.32 O ATOM 0 H GLU A 65 -1.551 -0.345 8.174 1.00 0.37 H new ATOM 0 HA GLU A 65 -2.157 1.928 6.475 1.00 0.35 H new ATOM 0 HB2 GLU A 65 0.045 1.417 8.514 1.00 0.37 H new ATOM 0 HB3 GLU A 65 -0.356 2.964 7.795 1.00 0.37 H new ATOM 0 HG2 GLU A 65 -2.805 1.694 8.732 1.00 0.45 H new ATOM 0 HG3 GLU A 65 -1.636 1.687 10.037 1.00 0.45 H new ATOM 991 N PHE A 66 0.419 -0.030 5.928 1.00 0.30 N ATOM 992 CA PHE A 66 1.311 -0.510 4.888 1.00 0.29 C ATOM 993 C PHE A 66 0.561 -0.751 3.575 1.00 0.27 C ATOM 994 O PHE A 66 1.004 -0.326 2.510 1.00 0.32 O ATOM 995 CB PHE A 66 1.995 -1.769 5.421 1.00 0.32 C ATOM 996 CG PHE A 66 2.745 -2.550 4.378 1.00 0.32 C ATOM 997 CD1 PHE A 66 4.042 -2.164 4.012 1.00 0.31 C ATOM 998 CD2 PHE A 66 2.145 -3.669 3.776 1.00 0.35 C ATOM 999 CE1 PHE A 66 4.733 -2.868 3.022 1.00 0.33 C ATOM 1000 CE2 PHE A 66 2.854 -4.404 2.819 1.00 0.36 C ATOM 1001 CZ PHE A 66 4.154 -4.008 2.454 1.00 0.35 C ATOM 0 H PHE A 66 0.443 -0.602 6.772 1.00 0.30 H new ATOM 0 HA PHE A 66 2.067 0.238 4.649 1.00 0.29 H new ATOM 0 HB2 PHE A 66 2.687 -1.485 6.214 1.00 0.32 H new ATOM 0 HB3 PHE A 66 1.242 -2.415 5.871 1.00 0.32 H new ATOM 0 HD1 PHE A 66 4.509 -1.319 4.497 1.00 0.31 H new ATOM 0 HD2 PHE A 66 1.142 -3.960 4.050 1.00 0.35 H new ATOM 0 HE1 PHE A 66 5.708 -2.534 2.698 1.00 0.33 H new ATOM 0 HE2 PHE A 66 2.404 -5.273 2.362 1.00 0.36 H new ATOM 0 HZ PHE A 66 4.708 -4.588 1.731 1.00 0.35 H new ATOM 1011 N PHE A 67 -0.584 -1.430 3.621 1.00 0.26 N ATOM 1012 CA PHE A 67 -1.388 -1.623 2.428 1.00 0.25 C ATOM 1013 C PHE A 67 -1.916 -0.267 1.930 1.00 0.23 C ATOM 1014 O PHE A 67 -1.830 0.049 0.746 1.00 0.25 O ATOM 1015 CB PHE A 67 -2.522 -2.614 2.720 1.00 0.30 C ATOM 1016 CG PHE A 67 -3.417 -2.807 1.515 1.00 0.31 C ATOM 1017 CD1 PHE A 67 -4.506 -1.939 1.321 1.00 0.37 C ATOM 1018 CD2 PHE A 67 -3.142 -3.814 0.573 1.00 0.36 C ATOM 1019 CE1 PHE A 67 -5.318 -2.072 0.181 1.00 0.47 C ATOM 1020 CE2 PHE A 67 -3.971 -3.966 -0.552 1.00 0.43 C ATOM 1021 CZ PHE A 67 -5.053 -3.090 -0.753 1.00 0.49 C ATOM 0 H PHE A 67 -0.969 -1.850 4.467 1.00 0.26 H new ATOM 0 HA PHE A 67 -0.777 -2.049 1.632 1.00 0.25 H new ATOM 0 HB2 PHE A 67 -2.100 -3.574 3.018 1.00 0.30 H new ATOM 0 HB3 PHE A 67 -3.115 -2.252 3.560 1.00 0.30 H new ATOM 0 HD1 PHE A 67 -4.719 -1.169 2.048 1.00 0.37 H new ATOM 0 HD2 PHE A 67 -2.295 -4.470 0.714 1.00 0.36 H new ATOM 0 HE1 PHE A 67 -6.144 -1.394 0.023 1.00 0.47 H new ATOM 0 HE2 PHE A 67 -3.777 -4.756 -1.262 1.00 0.43 H new ATOM 0 HZ PHE A 67 -5.681 -3.199 -1.625 1.00 0.49 H new ATOM 1031 N ALA A 68 -2.479 0.543 2.828 1.00 0.23 N ATOM 1032 CA ALA A 68 -3.121 1.804 2.488 1.00 0.23 C ATOM 1033 C ALA A 68 -2.180 2.793 1.783 1.00 0.21 C ATOM 1034 O ALA A 68 -2.473 3.293 0.697 1.00 0.24 O ATOM 1035 CB ALA A 68 -3.691 2.391 3.776 1.00 0.27 C ATOM 0 H ALA A 68 -2.500 0.334 3.826 1.00 0.23 H new ATOM 0 HA ALA A 68 -3.915 1.615 1.765 1.00 0.23 H new ATOM 0 HB1 ALA A 68 -4.181 3.340 3.558 1.00 0.27 H new ATOM 0 HB2 ALA A 68 -4.416 1.698 4.202 1.00 0.27 H new ATOM 0 HB3 ALA A 68 -2.884 2.555 4.489 1.00 0.27 H new ATOM 1041 N GLU A 69 -1.046 3.113 2.402 1.00 0.23 N ATOM 1042 CA GLU A 69 0.021 3.886 1.783 1.00 0.25 C ATOM 1043 C GLU A 69 0.487 3.245 0.479 1.00 0.25 C ATOM 1044 O GLU A 69 0.678 3.969 -0.494 1.00 0.28 O ATOM 1045 CB GLU A 69 1.171 4.142 2.770 1.00 0.42 C ATOM 1046 CG GLU A 69 1.921 2.876 3.199 1.00 1.30 C ATOM 1047 CD GLU A 69 3.257 2.670 2.496 1.00 2.62 C ATOM 1048 OE1 GLU A 69 3.388 3.105 1.332 1.00 3.16 O ATOM 1049 OE2 GLU A 69 4.145 2.095 3.160 1.00 3.87 O ATOM 0 H GLU A 69 -0.842 2.837 3.363 1.00 0.23 H new ATOM 0 HA GLU A 69 -0.379 4.865 1.518 1.00 0.25 H new ATOM 0 HB2 GLU A 69 1.879 4.834 2.314 1.00 0.42 H new ATOM 0 HB3 GLU A 69 0.771 4.633 3.657 1.00 0.42 H new ATOM 0 HG2 GLU A 69 2.092 2.916 4.275 1.00 1.30 H new ATOM 0 HG3 GLU A 69 1.287 2.010 3.009 1.00 1.30 H new ATOM 1056 N ALA A 70 0.594 1.915 0.395 1.00 0.26 N ATOM 1057 CA ALA A 70 0.943 1.292 -0.872 1.00 0.31 C ATOM 1058 C ALA A 70 -0.098 1.622 -1.948 1.00 0.30 C ATOM 1059 O ALA A 70 0.265 1.779 -3.107 1.00 0.42 O ATOM 1060 CB ALA A 70 1.149 -0.214 -0.709 1.00 0.36 C ATOM 0 H ALA A 70 0.447 1.269 1.171 1.00 0.26 H new ATOM 0 HA ALA A 70 1.894 1.706 -1.207 1.00 0.31 H new ATOM 0 HB1 ALA A 70 1.409 -0.652 -1.673 1.00 0.36 H new ATOM 0 HB2 ALA A 70 1.955 -0.396 0.002 1.00 0.36 H new ATOM 0 HB3 ALA A 70 0.230 -0.669 -0.339 1.00 0.36 H new ATOM 1066 N PHE A 71 -1.376 1.775 -1.591 1.00 0.31 N ATOM 1067 CA PHE A 71 -2.403 2.320 -2.480 1.00 0.39 C ATOM 1068 C PHE A 71 -2.060 3.733 -2.948 1.00 0.37 C ATOM 1069 O PHE A 71 -2.130 4.012 -4.146 1.00 0.45 O ATOM 1070 CB PHE A 71 -3.792 2.252 -1.825 1.00 0.46 C ATOM 1071 CG PHE A 71 -4.806 1.543 -2.696 1.00 0.87 C ATOM 1072 CD1 PHE A 71 -4.796 0.138 -2.753 1.00 2.70 C ATOM 1073 CD2 PHE A 71 -5.726 2.270 -3.474 1.00 1.92 C ATOM 1074 CE1 PHE A 71 -5.689 -0.540 -3.597 1.00 3.37 C ATOM 1075 CE2 PHE A 71 -6.624 1.590 -4.318 1.00 2.15 C ATOM 1076 CZ PHE A 71 -6.600 0.186 -4.384 1.00 2.39 C ATOM 0 H PHE A 71 -1.729 1.521 -0.668 1.00 0.31 H new ATOM 0 HA PHE A 71 -2.431 1.696 -3.373 1.00 0.39 H new ATOM 0 HB2 PHE A 71 -3.715 1.736 -0.868 1.00 0.46 H new ATOM 0 HB3 PHE A 71 -4.141 3.263 -1.614 1.00 0.46 H new ATOM 0 HD1 PHE A 71 -4.099 -0.421 -2.146 1.00 2.70 H new ATOM 0 HD2 PHE A 71 -5.743 3.349 -3.424 1.00 1.92 H new ATOM 0 HE1 PHE A 71 -5.676 -1.619 -3.642 1.00 3.37 H new ATOM 0 HE2 PHE A 71 -7.331 2.147 -4.915 1.00 2.15 H new ATOM 0 HZ PHE A 71 -7.282 -0.335 -5.040 1.00 2.39 H new ATOM 1086 N ARG A 72 -1.705 4.647 -2.040 1.00 0.31 N ATOM 1087 CA ARG A 72 -1.259 5.985 -2.432 1.00 0.28 C ATOM 1088 C ARG A 72 -0.137 5.902 -3.475 1.00 0.27 C ATOM 1089 O ARG A 72 -0.276 6.397 -4.592 1.00 0.35 O ATOM 1090 CB ARG A 72 -0.839 6.774 -1.186 1.00 0.31 C ATOM 1091 CG ARG A 72 -0.251 8.139 -1.555 1.00 0.42 C ATOM 1092 CD ARG A 72 0.049 8.921 -0.278 1.00 0.59 C ATOM 1093 NE ARG A 72 1.481 8.934 0.036 1.00 0.75 N ATOM 1094 CZ ARG A 72 2.003 9.655 1.031 1.00 1.09 C ATOM 1095 NH1 ARG A 72 1.190 10.251 1.899 1.00 2.09 N ATOM 1096 NH2 ARG A 72 3.326 9.784 1.139 1.00 1.48 N ATOM 0 H ARG A 72 -1.718 4.485 -1.033 1.00 0.31 H new ATOM 0 HA ARG A 72 -2.084 6.519 -2.904 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -1.702 6.913 -0.535 1.00 0.31 H new ATOM 0 HB3 ARG A 72 -0.103 6.200 -0.622 1.00 0.31 H new ATOM 0 HG2 ARG A 72 0.661 8.009 -2.138 1.00 0.42 H new ATOM 0 HG3 ARG A 72 -0.952 8.693 -2.178 1.00 0.42 H new ATOM 0 HD2 ARG A 72 -0.307 9.945 -0.388 1.00 0.59 H new ATOM 0 HD3 ARG A 72 -0.500 8.481 0.554 1.00 0.59 H new ATOM 0 HE ARG A 72 2.108 8.365 -0.533 1.00 0.75 H new ATOM 0 HH11 ARG A 72 0.179 10.155 1.800 1.00 2.09 H new ATOM 0 HH12 ARG A 72 1.577 10.804 2.663 1.00 2.09 H new ATOM 0 HH21 ARG A 72 3.940 9.332 0.461 1.00 1.48 H new ATOM 0 HH22 ARG A 72 3.724 10.335 1.899 1.00 1.48 H new ATOM 1110 N LEU A 73 0.979 5.293 -3.094 1.00 0.25 N ATOM 1111 CA LEU A 73 2.226 5.263 -3.845 1.00 0.27 C ATOM 1112 C LEU A 73 2.030 4.562 -5.185 1.00 0.32 C ATOM 1113 O LEU A 73 2.463 5.062 -6.211 1.00 0.49 O ATOM 1114 CB LEU A 73 3.300 4.575 -3.010 1.00 0.27 C ATOM 1115 CG LEU A 73 3.815 5.284 -1.734 1.00 0.25 C ATOM 1116 CD1 LEU A 73 5.308 5.609 -1.827 1.00 0.43 C ATOM 1117 CD2 LEU A 73 3.103 6.582 -1.353 1.00 0.31 C ATOM 0 H LEU A 73 1.041 4.784 -2.213 1.00 0.25 H new ATOM 0 HA LEU A 73 2.547 6.283 -4.057 1.00 0.27 H new ATOM 0 HB2 LEU A 73 2.914 3.600 -2.714 1.00 0.27 H new ATOM 0 HB3 LEU A 73 4.158 4.395 -3.658 1.00 0.27 H new ATOM 0 HG LEU A 73 3.599 4.549 -0.959 1.00 0.25 H new ATOM 0 HD11 LEU A 73 5.630 6.106 -0.912 1.00 0.43 H new ATOM 0 HD12 LEU A 73 5.874 4.686 -1.957 1.00 0.43 H new ATOM 0 HD13 LEU A 73 5.485 6.266 -2.678 1.00 0.43 H new ATOM 0 HD21 LEU A 73 3.548 6.988 -0.445 1.00 0.31 H new ATOM 0 HD22 LEU A 73 3.206 7.305 -2.162 1.00 0.31 H new ATOM 0 HD23 LEU A 73 2.046 6.380 -1.180 1.00 0.31 H new ATOM 1129 N MET A 74 1.363 3.411 -5.229 1.00 0.41 N ATOM 1130 CA MET A 74 1.156 2.707 -6.490 1.00 0.49 C ATOM 1131 C MET A 74 0.304 3.523 -7.463 1.00 0.33 C ATOM 1132 O MET A 74 0.420 3.338 -8.674 1.00 0.39 O ATOM 1133 CB MET A 74 0.579 1.305 -6.256 1.00 0.92 C ATOM 1134 CG MET A 74 -0.874 1.341 -5.785 1.00 1.72 C ATOM 1135 SD MET A 74 -2.135 1.366 -7.095 1.00 2.31 S ATOM 1136 CE MET A 74 -3.621 1.640 -6.093 1.00 4.57 C ATOM 0 H MET A 74 0.960 2.950 -4.413 1.00 0.41 H new ATOM 0 HA MET A 74 2.132 2.581 -6.959 1.00 0.49 H new ATOM 0 HB2 MET A 74 0.644 0.730 -7.180 1.00 0.92 H new ATOM 0 HB3 MET A 74 1.185 0.785 -5.514 1.00 0.92 H new ATOM 0 HG2 MET A 74 -1.052 0.471 -5.153 1.00 1.72 H new ATOM 0 HG3 MET A 74 -1.011 2.223 -5.159 1.00 1.72 H new ATOM 0 HE1 MET A 74 -4.507 1.437 -6.694 1.00 4.57 H new ATOM 0 HE2 MET A 74 -3.606 0.973 -5.231 1.00 4.57 H new ATOM 0 HE3 MET A 74 -3.644 2.675 -5.751 1.00 4.57 H new ATOM 1146 N HIS A 75 -0.555 4.425 -6.970 1.00 0.44 N ATOM 1147 CA HIS A 75 -1.311 5.297 -7.860 1.00 0.60 C ATOM 1148 C HIS A 75 -0.598 6.618 -8.119 1.00 0.60 C ATOM 1149 O HIS A 75 -1.108 7.378 -8.944 1.00 1.00 O ATOM 1150 CB HIS A 75 -2.747 5.535 -7.358 1.00 0.81 C ATOM 1151 CG HIS A 75 -2.933 6.745 -6.471 1.00 0.66 C ATOM 1152 ND1 HIS A 75 -2.752 8.073 -6.838 1.00 0.62 N ATOM 1153 CD2 HIS A 75 -3.290 6.709 -5.156 1.00 0.93 C ATOM 1154 CE1 HIS A 75 -2.939 8.833 -5.742 1.00 0.88 C ATOM 1155 NE2 HIS A 75 -3.277 8.021 -4.721 1.00 1.03 N ATOM 0 H HIS A 75 -0.738 4.564 -5.976 1.00 0.44 H new ATOM 0 HA HIS A 75 -1.378 4.771 -8.812 1.00 0.60 H new ATOM 0 HB2 HIS A 75 -3.404 5.635 -8.222 1.00 0.81 H new ATOM 0 HB3 HIS A 75 -3.073 4.651 -6.810 1.00 0.81 H new ATOM 0 HD1 HIS A 75 -2.519 8.412 -7.771 1.00 0.62 H new ATOM 0 HD2 HIS A 75 -3.534 5.833 -4.573 1.00 0.93 H new ATOM 0 HE1 HIS A 75 -2.836 9.907 -5.690 1.00 0.88 H new ATOM 1164 N SER A 76 0.455 6.963 -7.370 1.00 0.43 N ATOM 1165 CA SER A 76 1.043 8.284 -7.346 1.00 0.45 C ATOM 1166 C SER A 76 1.264 8.733 -8.777 1.00 0.50 C ATOM 1167 O SER A 76 1.905 8.056 -9.575 1.00 0.59 O ATOM 1168 CB SER A 76 2.319 8.296 -6.491 1.00 0.50 C ATOM 1169 OG SER A 76 3.352 7.586 -7.108 1.00 2.25 O ATOM 0 H SER A 76 0.927 6.304 -6.750 1.00 0.43 H new ATOM 0 HA SER A 76 0.373 9.001 -6.871 1.00 0.45 H new ATOM 0 HB2 SER A 76 2.634 9.325 -6.320 1.00 0.50 H new ATOM 0 HB3 SER A 76 2.109 7.860 -5.514 1.00 0.50 H new ATOM 0 HG SER A 76 3.773 8.149 -7.791 1.00 2.25 H new ATOM 1175 N THR A 77 0.667 9.868 -9.097 1.00 0.60 N ATOM 1176 CA THR A 77 0.786 10.521 -10.388 1.00 0.75 C ATOM 1177 C THR A 77 2.258 10.664 -10.756 1.00 0.69 C ATOM 1178 O THR A 77 2.656 10.452 -11.901 1.00 0.74 O ATOM 1179 CB THR A 77 0.098 11.882 -10.298 1.00 0.95 C ATOM 1180 OG1 THR A 77 0.367 12.443 -9.026 1.00 0.95 O ATOM 1181 CG2 THR A 77 -1.415 11.712 -10.456 1.00 1.11 C ATOM 0 H THR A 77 0.068 10.375 -8.446 1.00 0.60 H new ATOM 0 HA THR A 77 0.307 9.930 -11.169 1.00 0.75 H new ATOM 0 HB THR A 77 0.472 12.533 -11.089 1.00 0.95 H new ATOM 0 HG1 THR A 77 -0.068 13.318 -8.956 1.00 0.95 H new ATOM 0 HG21 THR A 77 -1.899 12.686 -10.391 1.00 1.11 H new ATOM 0 HG22 THR A 77 -1.631 11.263 -11.425 1.00 1.11 H new ATOM 0 HG23 THR A 77 -1.793 11.065 -9.664 1.00 1.11 H new ATOM 1189 N ASP A 78 3.082 10.984 -9.760 1.00 0.64 N ATOM 1190 CA ASP A 78 4.517 10.868 -9.919 1.00 0.59 C ATOM 1191 C ASP A 78 4.899 9.402 -10.134 1.00 0.51 C ATOM 1192 O ASP A 78 4.958 8.606 -9.197 1.00 0.50 O ATOM 1193 CB ASP A 78 5.254 11.442 -8.711 1.00 0.71 C ATOM 1194 CG ASP A 78 6.740 11.130 -8.849 1.00 0.83 C ATOM 1195 OD1 ASP A 78 7.210 11.064 -10.011 1.00 1.57 O ATOM 1196 OD2 ASP A 78 7.369 10.864 -7.804 1.00 2.06 O ATOM 0 H ASP A 78 2.778 11.321 -8.847 1.00 0.64 H new ATOM 0 HA ASP A 78 4.814 11.446 -10.794 1.00 0.59 H new ATOM 0 HB2 ASP A 78 5.098 12.519 -8.651 1.00 0.71 H new ATOM 0 HB3 ASP A 78 4.862 11.011 -7.790 1.00 0.71 H new ATOM 1201 N HIS A 79 5.216 9.050 -11.379 1.00 0.50 N ATOM 1202 CA HIS A 79 5.717 7.727 -11.726 1.00 0.49 C ATOM 1203 C HIS A 79 6.877 7.302 -10.830 1.00 0.46 C ATOM 1204 O HIS A 79 7.030 6.117 -10.546 1.00 0.44 O ATOM 1205 CB HIS A 79 6.106 7.670 -13.206 1.00 0.60 C ATOM 1206 CG HIS A 79 7.316 8.499 -13.565 1.00 1.93 C ATOM 1207 ND1 HIS A 79 7.302 9.810 -14.005 1.00 2.97 N ATOM 1208 CD2 HIS A 79 8.617 8.080 -13.504 1.00 3.37 C ATOM 1209 CE1 HIS A 79 8.582 10.181 -14.200 1.00 4.28 C ATOM 1210 NE2 HIS A 79 9.397 9.149 -13.902 1.00 4.54 N ATOM 0 H HIS A 79 5.131 9.680 -12.177 1.00 0.50 H new ATOM 0 HA HIS A 79 4.910 7.014 -11.556 1.00 0.49 H new ATOM 0 HB2 HIS A 79 6.298 6.632 -13.479 1.00 0.60 H new ATOM 0 HB3 HIS A 79 5.260 8.006 -13.805 1.00 0.60 H new ATOM 0 HD2 HIS A 79 8.967 7.103 -13.203 1.00 3.37 H new ATOM 0 HE1 HIS A 79 8.905 11.153 -14.542 1.00 4.28 H new ATOM 0 HE2 HIS A 79 10.415 9.156 -13.960 1.00 4.54 H new ATOM 1219 N ALA A 80 7.727 8.241 -10.425 1.00 0.50 N ATOM 1220 CA ALA A 80 8.878 7.917 -9.607 1.00 0.53 C ATOM 1221 C ALA A 80 8.443 7.307 -8.282 1.00 0.48 C ATOM 1222 O ALA A 80 8.950 6.247 -7.931 1.00 0.45 O ATOM 1223 CB ALA A 80 9.739 9.146 -9.360 1.00 0.63 C ATOM 0 H ALA A 80 7.635 9.231 -10.653 1.00 0.50 H new ATOM 0 HA ALA A 80 9.475 7.185 -10.151 1.00 0.53 H new ATOM 0 HB1 ALA A 80 10.595 8.872 -8.743 1.00 0.63 H new ATOM 0 HB2 ALA A 80 10.090 9.542 -10.313 1.00 0.63 H new ATOM 0 HB3 ALA A 80 9.150 9.906 -8.846 1.00 0.63 H new ATOM 1229 N GLU A 81 7.524 7.942 -7.542 1.00 0.50 N ATOM 1230 CA GLU A 81 7.013 7.408 -6.283 1.00 0.49 C ATOM 1231 C GLU A 81 6.564 5.965 -6.460 1.00 0.40 C ATOM 1232 O GLU A 81 6.831 5.112 -5.611 1.00 0.40 O ATOM 1233 CB GLU A 81 5.877 8.262 -5.698 1.00 0.58 C ATOM 1234 CG GLU A 81 6.259 9.060 -4.444 1.00 0.73 C ATOM 1235 CD GLU A 81 5.015 9.380 -3.595 1.00 1.87 C ATOM 1236 OE1 GLU A 81 3.997 9.798 -4.192 1.00 2.52 O ATOM 1237 OE2 GLU A 81 5.073 9.164 -2.360 1.00 3.25 O ATOM 0 H GLU A 81 7.117 8.840 -7.804 1.00 0.50 H new ATOM 0 HA GLU A 81 7.833 7.440 -5.566 1.00 0.49 H new ATOM 0 HB2 GLU A 81 5.531 8.957 -6.463 1.00 0.58 H new ATOM 0 HB3 GLU A 81 5.037 7.610 -5.456 1.00 0.58 H new ATOM 0 HG2 GLU A 81 6.973 8.490 -3.849 1.00 0.73 H new ATOM 0 HG3 GLU A 81 6.754 9.987 -4.735 1.00 0.73 H new ATOM 1244 N ARG A 82 5.934 5.665 -7.593 1.00 0.35 N ATOM 1245 CA ARG A 82 5.456 4.309 -7.801 1.00 0.31 C ATOM 1246 C ARG A 82 6.647 3.366 -7.826 1.00 0.33 C ATOM 1247 O ARG A 82 6.674 2.359 -7.129 1.00 0.33 O ATOM 1248 CB ARG A 82 4.738 4.159 -9.137 1.00 0.31 C ATOM 1249 CG ARG A 82 3.479 4.995 -9.136 1.00 0.36 C ATOM 1250 CD ARG A 82 3.094 5.368 -10.562 1.00 0.37 C ATOM 1251 NE ARG A 82 1.757 4.881 -10.917 1.00 0.50 N ATOM 1252 CZ ARG A 82 1.482 3.682 -11.447 1.00 1.37 C ATOM 1253 NH1 ARG A 82 2.467 2.831 -11.741 1.00 3.03 N ATOM 1254 NH2 ARG A 82 0.220 3.335 -11.698 1.00 1.29 N ATOM 0 H ARG A 82 5.749 6.319 -8.354 1.00 0.35 H new ATOM 0 HA ARG A 82 4.763 4.078 -6.992 1.00 0.31 H new ATOM 0 HB2 ARG A 82 5.393 4.472 -9.950 1.00 0.31 H new ATOM 0 HB3 ARG A 82 4.491 3.112 -9.312 1.00 0.31 H new ATOM 0 HG2 ARG A 82 2.667 4.441 -8.665 1.00 0.36 H new ATOM 0 HG3 ARG A 82 3.634 5.898 -8.545 1.00 0.36 H new ATOM 0 HD2 ARG A 82 3.126 6.452 -10.674 1.00 0.37 H new ATOM 0 HD3 ARG A 82 3.826 4.954 -11.255 1.00 0.37 H new ATOM 0 HE ARG A 82 0.971 5.508 -10.746 1.00 0.50 H new ATOM 0 HH11 ARG A 82 3.437 3.092 -11.562 1.00 3.03 H new ATOM 0 HH12 ARG A 82 2.250 1.920 -12.144 1.00 3.03 H new ATOM 0 HH21 ARG A 82 -0.539 3.983 -11.487 1.00 1.29 H new ATOM 0 HH22 ARG A 82 0.013 2.421 -12.102 1.00 1.29 H new ATOM 1268 N LEU A 83 7.630 3.674 -8.675 1.00 0.37 N ATOM 1269 CA LEU A 83 8.834 2.872 -8.781 1.00 0.41 C ATOM 1270 C LEU A 83 9.664 2.914 -7.507 1.00 0.38 C ATOM 1271 O LEU A 83 10.483 2.024 -7.329 1.00 0.38 O ATOM 1272 CB LEU A 83 9.700 3.268 -9.983 1.00 0.48 C ATOM 1273 CG LEU A 83 9.232 2.695 -11.327 1.00 0.54 C ATOM 1274 CD1 LEU A 83 8.668 1.274 -11.237 1.00 0.55 C ATOM 1275 CD2 LEU A 83 8.173 3.579 -11.986 1.00 0.53 C ATOM 0 H LEU A 83 7.608 4.480 -9.300 1.00 0.37 H new ATOM 0 HA LEU A 83 8.492 1.849 -8.936 1.00 0.41 H new ATOM 0 HB2 LEU A 83 9.722 4.355 -10.055 1.00 0.48 H new ATOM 0 HB3 LEU A 83 10.723 2.940 -9.800 1.00 0.48 H new ATOM 0 HG LEU A 83 10.139 2.666 -11.931 1.00 0.54 H new ATOM 0 HD11 LEU A 83 8.360 0.942 -12.228 1.00 0.55 H new ATOM 0 HD12 LEU A 83 9.435 0.602 -10.851 1.00 0.55 H new ATOM 0 HD13 LEU A 83 7.808 1.266 -10.568 1.00 0.55 H new ATOM 0 HD21 LEU A 83 7.869 3.137 -12.935 1.00 0.53 H new ATOM 0 HD22 LEU A 83 7.307 3.660 -11.329 1.00 0.53 H new ATOM 0 HD23 LEU A 83 8.587 4.571 -12.164 1.00 0.53 H new ATOM 1287 N LYS A 84 9.480 3.877 -6.603 1.00 0.39 N ATOM 1288 CA LYS A 84 10.114 3.769 -5.297 1.00 0.40 C ATOM 1289 C LYS A 84 9.506 2.586 -4.569 1.00 0.37 C ATOM 1290 O LYS A 84 10.252 1.779 -4.028 1.00 0.39 O ATOM 1291 CB LYS A 84 10.011 5.075 -4.502 1.00 0.42 C ATOM 1292 CG LYS A 84 11.171 6.011 -4.881 1.00 0.51 C ATOM 1293 CD LYS A 84 10.694 7.440 -5.139 1.00 0.95 C ATOM 1294 CE LYS A 84 11.889 8.318 -5.523 1.00 0.88 C ATOM 1295 NZ LYS A 84 11.851 9.628 -4.840 1.00 1.23 N ATOM 0 H LYS A 84 8.915 4.714 -6.747 1.00 0.39 H new ATOM 0 HA LYS A 84 11.183 3.596 -5.417 1.00 0.40 H new ATOM 0 HB2 LYS A 84 9.058 5.562 -4.707 1.00 0.42 H new ATOM 0 HB3 LYS A 84 10.037 4.863 -3.433 1.00 0.42 H new ATOM 0 HG2 LYS A 84 11.910 6.015 -4.080 1.00 0.51 H new ATOM 0 HG3 LYS A 84 11.669 5.629 -5.772 1.00 0.51 H new ATOM 0 HD2 LYS A 84 9.952 7.448 -5.938 1.00 0.95 H new ATOM 0 HD3 LYS A 84 10.208 7.839 -4.248 1.00 0.95 H new ATOM 0 HE2 LYS A 84 12.815 7.802 -5.269 1.00 0.88 H new ATOM 0 HE3 LYS A 84 11.895 8.471 -6.602 1.00 0.88 H new ATOM 0 HZ1 LYS A 84 12.676 10.193 -5.126 1.00 1.23 H new ATOM 0 HZ2 LYS A 84 10.979 10.131 -5.102 1.00 1.23 H new ATOM 0 HZ3 LYS A 84 11.871 9.483 -3.810 1.00 1.23 H new ATOM 1309 N VAL A 85 8.181 2.428 -4.595 1.00 0.33 N ATOM 1310 CA VAL A 85 7.583 1.207 -4.072 1.00 0.31 C ATOM 1311 C VAL A 85 8.135 0.000 -4.809 1.00 0.28 C ATOM 1312 O VAL A 85 8.719 -0.862 -4.174 1.00 0.36 O ATOM 1313 CB VAL A 85 6.048 1.250 -4.077 1.00 0.38 C ATOM 1314 CG1 VAL A 85 5.420 -0.056 -3.565 1.00 0.42 C ATOM 1315 CG2 VAL A 85 5.634 2.352 -3.122 1.00 0.50 C ATOM 0 H VAL A 85 7.520 3.112 -4.963 1.00 0.33 H new ATOM 0 HA VAL A 85 7.862 1.119 -3.022 1.00 0.31 H new ATOM 0 HB VAL A 85 5.711 1.410 -5.101 1.00 0.38 H new ATOM 0 HG11 VAL A 85 4.334 0.029 -3.590 1.00 0.42 H new ATOM 0 HG12 VAL A 85 5.734 -0.884 -4.200 1.00 0.42 H new ATOM 0 HG13 VAL A 85 5.747 -0.240 -2.541 1.00 0.42 H new ATOM 0 HG21 VAL A 85 4.546 2.419 -3.093 1.00 0.50 H new ATOM 0 HG22 VAL A 85 6.010 2.129 -2.124 1.00 0.50 H new ATOM 0 HG23 VAL A 85 6.047 3.302 -3.461 1.00 0.50 H new ATOM 1325 N GLN A 86 7.959 -0.102 -6.125 1.00 0.29 N ATOM 1326 CA GLN A 86 8.277 -1.342 -6.819 1.00 0.32 C ATOM 1327 C GLN A 86 9.735 -1.755 -6.606 1.00 0.34 C ATOM 1328 O GLN A 86 10.017 -2.913 -6.318 1.00 0.41 O ATOM 1329 CB GLN A 86 7.962 -1.214 -8.321 1.00 0.39 C ATOM 1330 CG GLN A 86 7.008 -2.313 -8.804 1.00 0.86 C ATOM 1331 CD GLN A 86 7.444 -2.924 -10.131 1.00 1.20 C ATOM 1332 OE1 GLN A 86 7.765 -4.101 -10.203 1.00 2.35 O ATOM 1333 NE2 GLN A 86 7.471 -2.145 -11.204 1.00 2.24 N ATOM 0 H GLN A 86 7.604 0.646 -6.721 1.00 0.29 H new ATOM 0 HA GLN A 86 7.651 -2.127 -6.394 1.00 0.32 H new ATOM 0 HB2 GLN A 86 7.519 -0.238 -8.516 1.00 0.39 H new ATOM 0 HB3 GLN A 86 8.890 -1.263 -8.891 1.00 0.39 H new ATOM 0 HG2 GLN A 86 6.950 -3.097 -8.049 1.00 0.86 H new ATOM 0 HG3 GLN A 86 6.006 -1.898 -8.911 1.00 0.86 H new ATOM 0 HE21 GLN A 86 7.200 -1.164 -11.129 1.00 2.24 H new ATOM 0 HE22 GLN A 86 7.762 -2.526 -12.104 1.00 2.24 H new ATOM 1342 N LYS A 87 10.670 -0.814 -6.732 1.00 0.34 N ATOM 1343 CA LYS A 87 12.083 -1.046 -6.498 1.00 0.39 C ATOM 1344 C LYS A 87 12.292 -1.552 -5.077 1.00 0.40 C ATOM 1345 O LYS A 87 12.953 -2.563 -4.864 1.00 0.46 O ATOM 1346 CB LYS A 87 12.831 0.271 -6.737 1.00 0.53 C ATOM 1347 CG LYS A 87 14.294 0.157 -6.320 1.00 0.82 C ATOM 1348 CD LYS A 87 15.041 1.459 -6.589 1.00 0.86 C ATOM 1349 CE LYS A 87 16.256 1.435 -5.666 1.00 2.16 C ATOM 1350 NZ LYS A 87 17.304 2.388 -6.084 1.00 2.07 N ATOM 0 H LYS A 87 10.457 0.145 -7.005 1.00 0.34 H new ATOM 0 HA LYS A 87 12.469 -1.805 -7.179 1.00 0.39 H new ATOM 0 HB2 LYS A 87 12.770 0.541 -7.791 1.00 0.53 H new ATOM 0 HB3 LYS A 87 12.351 1.072 -6.175 1.00 0.53 H new ATOM 0 HG2 LYS A 87 14.356 -0.090 -5.260 1.00 0.82 H new ATOM 0 HG3 LYS A 87 14.769 -0.659 -6.865 1.00 0.82 H new ATOM 0 HD2 LYS A 87 15.344 1.528 -7.634 1.00 0.86 H new ATOM 0 HD3 LYS A 87 14.409 2.323 -6.383 1.00 0.86 H new ATOM 0 HE2 LYS A 87 15.940 1.670 -4.650 1.00 2.16 H new ATOM 0 HE3 LYS A 87 16.673 0.428 -5.646 1.00 2.16 H new ATOM 0 HZ1 LYS A 87 18.107 2.333 -5.425 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 17.627 2.150 -7.044 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 16.918 3.354 -6.078 1.00 2.07 H new ATOM 1364 N ASN A 88 11.772 -0.813 -4.100 1.00 0.36 N ATOM 1365 CA ASN A 88 12.001 -1.101 -2.694 1.00 0.36 C ATOM 1366 C ASN A 88 11.139 -2.274 -2.221 1.00 0.43 C ATOM 1367 O ASN A 88 11.273 -2.681 -1.070 1.00 0.76 O ATOM 1368 CB ASN A 88 11.700 0.146 -1.847 1.00 0.36 C ATOM 1369 CG ASN A 88 12.667 1.306 -2.092 1.00 0.40 C ATOM 1370 OD1 ASN A 88 13.257 1.453 -3.160 1.00 0.89 O ATOM 1371 ND2 ASN A 88 12.877 2.149 -1.089 1.00 0.92 N ATOM 0 H ASN A 88 11.181 0.001 -4.265 1.00 0.36 H new ATOM 0 HA ASN A 88 13.048 -1.379 -2.571 1.00 0.36 H new ATOM 0 HB2 ASN A 88 10.684 0.481 -2.058 1.00 0.36 H new ATOM 0 HB3 ASN A 88 11.733 -0.126 -0.792 1.00 0.36 H new ATOM 0 HD21 ASN A 88 13.531 2.924 -1.202 1.00 0.92 H new ATOM 0 HD22 ASN A 88 12.385 2.022 -0.205 1.00 0.92 H new ATOM 1378 N ALA A 89 10.231 -2.775 -3.065 1.00 0.34 N ATOM 1379 CA ALA A 89 9.231 -3.761 -2.717 1.00 0.36 C ATOM 1380 C ALA A 89 8.625 -4.383 -3.980 1.00 0.35 C ATOM 1381 O ALA A 89 7.449 -4.153 -4.291 1.00 0.36 O ATOM 1382 CB ALA A 89 8.119 -3.078 -1.926 1.00 0.39 C ATOM 0 H ALA A 89 10.180 -2.487 -4.042 1.00 0.34 H new ATOM 0 HA ALA A 89 9.701 -4.546 -2.124 1.00 0.36 H new ATOM 0 HB1 ALA A 89 7.359 -3.812 -1.658 1.00 0.39 H new ATOM 0 HB2 ALA A 89 8.535 -2.639 -1.019 1.00 0.39 H new ATOM 0 HB3 ALA A 89 7.668 -2.295 -2.535 1.00 0.39 H new ATOM 1388 N PRO A 90 9.365 -5.242 -4.692 1.00 0.44 N ATOM 1389 CA PRO A 90 8.944 -5.795 -5.977 1.00 0.53 C ATOM 1390 C PRO A 90 7.852 -6.867 -5.848 1.00 0.69 C ATOM 1391 O PRO A 90 7.609 -7.622 -6.782 1.00 1.47 O ATOM 1392 CB PRO A 90 10.236 -6.343 -6.596 1.00 0.65 C ATOM 1393 CG PRO A 90 11.080 -6.719 -5.380 1.00 0.66 C ATOM 1394 CD PRO A 90 10.732 -5.619 -4.382 1.00 0.54 C ATOM 0 HA PRO A 90 8.474 -5.037 -6.604 1.00 0.53 H new ATOM 0 HB2 PRO A 90 10.042 -7.206 -7.233 1.00 0.65 H new ATOM 0 HB3 PRO A 90 10.733 -5.596 -7.215 1.00 0.65 H new ATOM 0 HG2 PRO A 90 10.825 -7.708 -4.999 1.00 0.66 H new ATOM 0 HG3 PRO A 90 12.145 -6.733 -5.614 1.00 0.66 H new ATOM 0 HD2 PRO A 90 10.819 -5.976 -3.356 1.00 0.54 H new ATOM 0 HD3 PRO A 90 11.407 -4.769 -4.482 1.00 0.54 H new ATOM 1402 N LYS A 91 7.172 -6.940 -4.702 1.00 0.43 N ATOM 1403 CA LYS A 91 6.144 -7.921 -4.394 1.00 0.44 C ATOM 1404 C LYS A 91 4.938 -7.212 -3.776 1.00 0.44 C ATOM 1405 O LYS A 91 3.808 -7.497 -4.157 1.00 0.54 O ATOM 1406 CB LYS A 91 6.718 -9.042 -3.509 1.00 0.51 C ATOM 1407 CG LYS A 91 8.106 -8.720 -2.940 1.00 1.31 C ATOM 1408 CD LYS A 91 8.592 -9.787 -1.963 1.00 1.17 C ATOM 1409 CE LYS A 91 10.003 -9.414 -1.486 1.00 2.31 C ATOM 1410 NZ LYS A 91 10.880 -10.587 -1.283 1.00 2.69 N ATOM 0 H LYS A 91 7.334 -6.287 -3.935 1.00 0.43 H new ATOM 0 HA LYS A 91 5.798 -8.408 -5.306 1.00 0.44 H new ATOM 0 HB2 LYS A 91 6.031 -9.231 -2.684 1.00 0.51 H new ATOM 0 HB3 LYS A 91 6.777 -9.961 -4.092 1.00 0.51 H new ATOM 0 HG2 LYS A 91 8.820 -8.628 -3.759 1.00 1.31 H new ATOM 0 HG3 LYS A 91 8.074 -7.755 -2.435 1.00 1.31 H new ATOM 0 HD2 LYS A 91 7.913 -9.858 -1.113 1.00 1.17 H new ATOM 0 HD3 LYS A 91 8.603 -10.764 -2.446 1.00 1.17 H new ATOM 0 HE2 LYS A 91 10.462 -8.748 -2.217 1.00 2.31 H new ATOM 0 HE3 LYS A 91 9.928 -8.859 -0.551 1.00 2.31 H new ATOM 0 HZ1 LYS A 91 11.817 -10.269 -0.962 1.00 2.69 H new ATOM 0 HZ2 LYS A 91 10.462 -11.213 -0.565 1.00 2.69 H new ATOM 0 HZ3 LYS A 91 10.979 -11.106 -2.179 1.00 2.69 H new ATOM 1424 N THR A 92 5.141 -6.245 -2.876 1.00 0.38 N ATOM 1425 CA THR A 92 4.053 -5.405 -2.382 1.00 0.33 C ATOM 1426 C THR A 92 3.316 -4.748 -3.539 1.00 0.36 C ATOM 1427 O THR A 92 2.089 -4.784 -3.598 1.00 0.38 O ATOM 1428 CB THR A 92 4.614 -4.325 -1.461 1.00 0.27 C ATOM 1429 OG1 THR A 92 5.556 -4.935 -0.617 1.00 0.29 O ATOM 1430 CG2 THR A 92 3.526 -3.687 -0.598 1.00 0.26 C ATOM 0 H THR A 92 6.053 -6.026 -2.475 1.00 0.38 H new ATOM 0 HA THR A 92 3.354 -6.033 -1.830 1.00 0.33 H new ATOM 0 HB THR A 92 5.058 -3.538 -2.071 1.00 0.27 H new ATOM 0 HG1 THR A 92 5.795 -4.319 0.107 1.00 0.29 H new ATOM 0 HG21 THR A 92 3.970 -2.924 0.042 1.00 0.26 H new ATOM 0 HG22 THR A 92 2.774 -3.229 -1.240 1.00 0.26 H new ATOM 0 HG23 THR A 92 3.057 -4.452 0.021 1.00 0.26 H new ATOM 1438 N PHE A 93 4.060 -4.154 -4.474 1.00 0.38 N ATOM 1439 CA PHE A 93 3.418 -3.519 -5.615 1.00 0.43 C ATOM 1440 C PHE A 93 2.597 -4.521 -6.383 1.00 0.46 C ATOM 1441 O PHE A 93 1.453 -4.248 -6.735 1.00 0.48 O ATOM 1442 CB PHE A 93 4.452 -2.894 -6.544 1.00 0.44 C ATOM 1443 CG PHE A 93 3.920 -1.720 -7.346 1.00 0.58 C ATOM 1444 CD1 PHE A 93 2.982 -1.911 -8.378 1.00 1.87 C ATOM 1445 CD2 PHE A 93 4.369 -0.421 -7.057 1.00 2.24 C ATOM 1446 CE1 PHE A 93 2.478 -0.807 -9.091 1.00 1.84 C ATOM 1447 CE2 PHE A 93 3.868 0.682 -7.765 1.00 2.45 C ATOM 1448 CZ PHE A 93 2.917 0.493 -8.781 1.00 1.09 C ATOM 0 H PHE A 93 5.079 -4.102 -4.463 1.00 0.38 H new ATOM 0 HA PHE A 93 2.765 -2.733 -5.234 1.00 0.43 H new ATOM 0 HB2 PHE A 93 5.305 -2.562 -5.953 1.00 0.44 H new ATOM 0 HB3 PHE A 93 4.818 -3.657 -7.232 1.00 0.44 H new ATOM 0 HD1 PHE A 93 2.648 -2.908 -8.624 1.00 1.87 H new ATOM 0 HD2 PHE A 93 5.107 -0.270 -6.283 1.00 2.24 H new ATOM 0 HE1 PHE A 93 1.753 -0.958 -9.877 1.00 1.84 H new ATOM 0 HE2 PHE A 93 4.214 1.677 -7.528 1.00 2.45 H new ATOM 0 HZ PHE A 93 2.525 1.342 -9.322 1.00 1.09 H new ATOM 1458 N GLN A 94 3.196 -5.679 -6.639 1.00 0.49 N ATOM 1459 CA GLN A 94 2.500 -6.740 -7.324 1.00 0.54 C ATOM 1460 C GLN A 94 1.187 -7.064 -6.607 1.00 0.47 C ATOM 1461 O GLN A 94 0.201 -7.359 -7.270 1.00 0.46 O ATOM 1462 CB GLN A 94 3.408 -7.969 -7.466 1.00 0.63 C ATOM 1463 CG GLN A 94 2.631 -9.155 -8.040 1.00 1.28 C ATOM 1464 CD GLN A 94 3.494 -10.403 -8.203 1.00 1.40 C ATOM 1465 OE1 GLN A 94 4.708 -10.332 -8.337 1.00 1.11 O ATOM 1466 NE2 GLN A 94 2.883 -11.580 -8.173 1.00 2.41 N ATOM 0 H GLN A 94 4.158 -5.898 -6.380 1.00 0.49 H new ATOM 0 HA GLN A 94 2.244 -6.412 -8.331 1.00 0.54 H new ATOM 0 HB2 GLN A 94 4.250 -7.731 -8.116 1.00 0.63 H new ATOM 0 HB3 GLN A 94 3.821 -8.236 -6.493 1.00 0.63 H new ATOM 0 HG2 GLN A 94 1.790 -9.383 -7.386 1.00 1.28 H new ATOM 0 HG3 GLN A 94 2.215 -8.877 -9.009 1.00 1.28 H new ATOM 0 HE21 GLN A 94 1.870 -11.626 -8.061 1.00 2.41 H new ATOM 0 HE22 GLN A 94 3.426 -12.439 -8.262 1.00 2.41 H new ATOM 1475 N PHE A 95 1.160 -7.017 -5.272 1.00 0.45 N ATOM 1476 CA PHE A 95 -0.002 -7.418 -4.489 1.00 0.45 C ATOM 1477 C PHE A 95 -1.194 -6.541 -4.858 1.00 0.44 C ATOM 1478 O PHE A 95 -2.241 -7.037 -5.270 1.00 0.49 O ATOM 1479 CB PHE A 95 0.327 -7.340 -2.988 1.00 0.48 C ATOM 1480 CG PHE A 95 -0.642 -8.070 -2.077 1.00 0.57 C ATOM 1481 CD1 PHE A 95 -1.977 -7.638 -1.959 1.00 0.61 C ATOM 1482 CD2 PHE A 95 -0.199 -9.168 -1.316 1.00 0.78 C ATOM 1483 CE1 PHE A 95 -2.868 -8.320 -1.111 1.00 0.76 C ATOM 1484 CE2 PHE A 95 -1.085 -9.843 -0.458 1.00 0.94 C ATOM 1485 CZ PHE A 95 -2.425 -9.425 -0.365 1.00 0.90 C ATOM 0 H PHE A 95 1.947 -6.698 -4.707 1.00 0.45 H new ATOM 0 HA PHE A 95 -0.265 -8.451 -4.714 1.00 0.45 H new ATOM 0 HB2 PHE A 95 1.326 -7.746 -2.830 1.00 0.48 H new ATOM 0 HB3 PHE A 95 0.359 -6.291 -2.693 1.00 0.48 H new ATOM 0 HD1 PHE A 95 -2.318 -6.781 -2.521 1.00 0.61 H new ATOM 0 HD2 PHE A 95 0.828 -9.494 -1.392 1.00 0.78 H new ATOM 0 HE1 PHE A 95 -3.895 -7.994 -1.033 1.00 0.76 H new ATOM 0 HE2 PHE A 95 -0.738 -10.681 0.128 1.00 0.94 H new ATOM 0 HZ PHE A 95 -3.112 -9.953 0.279 1.00 0.90 H new ATOM 1495 N ILE A 96 -1.046 -5.223 -4.704 1.00 0.44 N ATOM 1496 CA ILE A 96 -2.110 -4.305 -5.079 1.00 0.51 C ATOM 1497 C ILE A 96 -2.401 -4.441 -6.572 1.00 0.53 C ATOM 1498 O ILE A 96 -3.553 -4.363 -6.977 1.00 0.63 O ATOM 1499 CB ILE A 96 -1.767 -2.857 -4.686 1.00 0.54 C ATOM 1500 CG1 ILE A 96 -1.864 -2.640 -3.164 1.00 0.75 C ATOM 1501 CG2 ILE A 96 -2.764 -1.890 -5.323 1.00 0.63 C ATOM 1502 CD1 ILE A 96 -0.550 -2.887 -2.441 1.00 0.74 C ATOM 0 H ILE A 96 -0.209 -4.778 -4.327 1.00 0.44 H new ATOM 0 HA ILE A 96 -3.014 -4.566 -4.529 1.00 0.51 H new ATOM 0 HB ILE A 96 -0.748 -2.676 -5.029 1.00 0.54 H new ATOM 0 HG12 ILE A 96 -2.193 -1.619 -2.969 1.00 0.75 H new ATOM 0 HG13 ILE A 96 -2.626 -3.304 -2.756 1.00 0.75 H new ATOM 0 HG21 ILE A 96 -2.512 -0.868 -5.039 1.00 0.63 H new ATOM 0 HG22 ILE A 96 -2.721 -1.986 -6.408 1.00 0.63 H new ATOM 0 HG23 ILE A 96 -3.771 -2.125 -4.977 1.00 0.63 H new ATOM 0 HD11 ILE A 96 -0.685 -2.717 -1.373 1.00 0.74 H new ATOM 0 HD12 ILE A 96 -0.231 -3.916 -2.608 1.00 0.74 H new ATOM 0 HD13 ILE A 96 0.209 -2.205 -2.823 1.00 0.74 H new ATOM 1514 N ASN A 97 -1.378 -4.615 -7.407 1.00 0.51 N ATOM 1515 CA ASN A 97 -1.563 -4.641 -8.850 1.00 0.56 C ATOM 1516 C ASN A 97 -2.465 -5.799 -9.277 1.00 0.61 C ATOM 1517 O ASN A 97 -3.246 -5.652 -10.213 1.00 0.71 O ATOM 1518 CB ASN A 97 -0.204 -4.719 -9.548 1.00 0.59 C ATOM 1519 CG ASN A 97 -0.316 -4.367 -11.022 1.00 0.77 C ATOM 1520 OD1 ASN A 97 -0.046 -5.180 -11.893 1.00 2.45 O ATOM 1521 ND2 ASN A 97 -0.675 -3.126 -11.330 1.00 1.88 N ATOM 0 H ASN A 97 -0.412 -4.740 -7.105 1.00 0.51 H new ATOM 0 HA ASN A 97 -2.060 -3.718 -9.149 1.00 0.56 H new ATOM 0 HB2 ASN A 97 0.496 -4.039 -9.062 1.00 0.59 H new ATOM 0 HB3 ASN A 97 0.204 -5.724 -9.443 1.00 0.59 H new ATOM 0 HD21 ASN A 97 -0.729 -2.838 -12.307 1.00 1.88 H new ATOM 0 HD22 ASN A 97 -0.897 -2.461 -10.589 1.00 1.88 H new ATOM 1528 N ASP A 98 -2.356 -6.933 -8.577 1.00 0.59 N ATOM 1529 CA ASP A 98 -3.189 -8.120 -8.744 1.00 0.66 C ATOM 1530 C ASP A 98 -4.648 -7.714 -8.545 1.00 0.79 C ATOM 1531 O ASP A 98 -5.518 -7.975 -9.376 1.00 1.00 O ATOM 1532 CB ASP A 98 -2.781 -9.182 -7.695 1.00 0.61 C ATOM 1533 CG ASP A 98 -2.580 -10.603 -8.228 1.00 0.90 C ATOM 1534 OD1 ASP A 98 -2.772 -10.815 -9.444 1.00 2.10 O ATOM 1535 OD2 ASP A 98 -2.202 -11.466 -7.399 1.00 1.76 O ATOM 0 H ASP A 98 -1.653 -7.050 -7.848 1.00 0.59 H new ATOM 0 HA ASP A 98 -3.059 -8.544 -9.740 1.00 0.66 H new ATOM 0 HB2 ASP A 98 -1.855 -8.858 -7.219 1.00 0.61 H new ATOM 0 HB3 ASP A 98 -3.545 -9.210 -6.918 1.00 0.61 H new