USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=15 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 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 97 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : +bothHN:sc= -1.27! C(o=-1.3!,f=-6.7!) USER MOD Single : A 20 HIS : no HE2:sc= -1.17 K(o=-1.2,f=-2.1!) USER MOD Single : A 49 LYS NZ :NH3+ -161:sc= -0.116 (180deg=-0.479) USER MOD Single : A 53 SER OG : rot -50:sc= 0.491 USER MOD Single : A 54 ASN : amide:sc= -0.0856 K(o=-0.086,f=-1.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0542 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -2.33 K(o=-2.3,f=-3.5) USER MOD Single : A 76 SER OG : rot -150:sc= -0.501 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0264 USER MOD Single : A 79 HIS : no HE2:sc= 0.579 K(o=0.58,f=-3.5!) USER MOD Single : A 84 LYS NZ :NH3+ 141:sc= 1.11 (180deg=-0.585) USER MOD Single : A 86 GLN : amide:sc= 0.618 K(o=0.62,f=-1.6!) USER MOD Single : A 87 LYS NZ :NH3+ 170:sc= -0.0377 (180deg=-0.217) USER MOD Single : A 88 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.3) USER MOD Single : A 91 LYS NZ :NH3+ 148:sc= 0.452 (180deg=0.132) USER MOD Single : A 92 THR OG1 : rot -148:sc= -0.343 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.599 11.386 0.915 1.00 0.99 N ATOM 184 CA PHE A 14 -7.704 10.971 0.064 1.00 1.18 C ATOM 185 C PHE A 14 -7.361 9.637 -0.586 1.00 1.07 C ATOM 186 O PHE A 14 -8.070 8.640 -0.446 1.00 1.21 O ATOM 187 CB PHE A 14 -7.974 12.058 -0.995 1.00 1.29 C ATOM 188 CG PHE A 14 -9.440 12.320 -1.267 1.00 1.45 C ATOM 189 CD1 PHE A 14 -10.255 11.309 -1.810 1.00 2.42 C ATOM 190 CD2 PHE A 14 -9.984 13.588 -0.987 1.00 2.31 C ATOM 191 CE1 PHE A 14 -11.612 11.571 -2.072 1.00 2.59 C ATOM 192 CE2 PHE A 14 -11.339 13.847 -1.251 1.00 2.81 C ATOM 193 CZ PHE A 14 -12.154 12.838 -1.794 1.00 2.34 C ATOM 0 HA PHE A 14 -8.610 10.843 0.656 1.00 1.18 H new ATOM 0 HB2 PHE A 14 -7.506 12.987 -0.671 1.00 1.29 H new ATOM 0 HB3 PHE A 14 -7.491 11.767 -1.928 1.00 1.29 H new ATOM 0 HD1 PHE A 14 -9.840 10.335 -2.025 1.00 2.42 H new ATOM 0 HD2 PHE A 14 -9.359 14.363 -0.569 1.00 2.31 H new ATOM 0 HE1 PHE A 14 -12.239 10.797 -2.488 1.00 2.59 H new ATOM 0 HE2 PHE A 14 -11.755 14.821 -1.037 1.00 2.81 H new ATOM 0 HZ PHE A 14 -13.196 13.036 -1.997 1.00 2.34 H new ATOM 203 N ILE A 15 -6.245 9.614 -1.310 1.00 0.86 N ATOM 204 CA ILE A 15 -5.856 8.425 -2.043 1.00 0.84 C ATOM 205 C ILE A 15 -5.387 7.310 -1.103 1.00 0.79 C ATOM 206 O ILE A 15 -5.528 6.137 -1.436 1.00 0.85 O ATOM 207 CB ILE A 15 -4.804 8.765 -3.096 1.00 0.77 C ATOM 208 CG1 ILE A 15 -3.477 9.140 -2.425 1.00 0.67 C ATOM 209 CG2 ILE A 15 -5.346 9.825 -4.063 1.00 0.82 C ATOM 210 CD1 ILE A 15 -2.725 10.313 -3.040 1.00 0.53 C ATOM 0 H ILE A 15 -5.603 10.401 -1.401 1.00 0.86 H new ATOM 0 HA ILE A 15 -6.735 8.044 -2.563 1.00 0.84 H new ATOM 0 HB ILE A 15 -4.586 7.889 -3.707 1.00 0.77 H new ATOM 0 HG12 ILE A 15 -3.675 9.370 -1.378 1.00 0.67 H new ATOM 0 HG13 ILE A 15 -2.825 8.267 -2.442 1.00 0.67 H new ATOM 0 HG21 ILE A 15 -4.587 10.059 -4.809 1.00 0.82 H new ATOM 0 HG22 ILE A 15 -6.237 9.442 -4.560 1.00 0.82 H new ATOM 0 HG23 ILE A 15 -5.600 10.728 -3.508 1.00 0.82 H new ATOM 0 HD11 ILE A 15 -1.804 10.486 -2.484 1.00 0.53 H new ATOM 0 HD12 ILE A 15 -2.485 10.087 -4.079 1.00 0.53 H new ATOM 0 HD13 ILE A 15 -3.348 11.207 -2.998 1.00 0.53 H new ATOM 222 N HIS A 16 -4.824 7.651 0.061 1.00 0.70 N ATOM 223 CA HIS A 16 -4.411 6.667 1.047 1.00 0.67 C ATOM 224 C HIS A 16 -5.665 5.888 1.444 1.00 0.87 C ATOM 225 O HIS A 16 -5.716 4.663 1.386 1.00 0.86 O ATOM 226 CB HIS A 16 -3.783 7.410 2.239 1.00 0.72 C ATOM 227 CG HIS A 16 -3.385 6.607 3.456 1.00 0.75 C ATOM 228 ND1 HIS A 16 -2.119 6.610 4.001 1.00 0.76 N ATOM 229 CD2 HIS A 16 -4.213 5.951 4.330 1.00 0.92 C ATOM 230 CE1 HIS A 16 -2.166 5.961 5.178 1.00 0.84 C ATOM 231 NE2 HIS A 16 -3.429 5.563 5.405 1.00 0.92 N ATOM 0 H HIS A 16 -4.645 8.616 0.338 1.00 0.70 H new ATOM 0 HA HIS A 16 -3.665 5.970 0.666 1.00 0.67 H new ATOM 0 HB2 HIS A 16 -2.894 7.927 1.877 1.00 0.72 H new ATOM 0 HB3 HIS A 16 -4.488 8.176 2.562 1.00 0.72 H new ATOM 0 HD1 HIS A 16 -1.289 7.032 3.584 1.00 0.76 H new ATOM 0 HD2 HIS A 16 -5.271 5.771 4.205 1.00 0.92 H new ATOM 0 HE1 HIS A 16 -1.326 5.788 5.834 1.00 0.84 H new ATOM 0 HE2 HIS A 16 -3.756 5.060 6.230 1.00 0.92 H new ATOM 240 N GLU A 17 -6.696 6.628 1.846 1.00 1.07 N ATOM 241 CA GLU A 17 -7.949 6.075 2.319 1.00 1.20 C ATOM 242 C GLU A 17 -8.661 5.289 1.232 1.00 1.24 C ATOM 243 O GLU A 17 -9.300 4.304 1.564 1.00 1.29 O ATOM 244 CB GLU A 17 -8.824 7.166 2.927 1.00 1.22 C ATOM 245 CG GLU A 17 -8.282 7.523 4.320 1.00 1.25 C ATOM 246 CD GLU A 17 -8.379 6.358 5.325 1.00 2.92 C ATOM 247 OE1 GLU A 17 -7.431 5.528 5.389 1.00 4.60 O ATOM 248 OE2 GLU A 17 -9.416 6.295 6.018 1.00 3.46 O ATOM 0 H GLU A 17 -6.677 7.648 1.850 1.00 1.07 H new ATOM 0 HA GLU A 17 -7.730 5.361 3.112 1.00 1.20 H new ATOM 0 HB2 GLU A 17 -8.826 8.048 2.286 1.00 1.22 H new ATOM 0 HB3 GLU A 17 -9.856 6.823 3.001 1.00 1.22 H new ATOM 0 HG2 GLU A 17 -7.240 7.831 4.230 1.00 1.25 H new ATOM 0 HG3 GLU A 17 -8.834 8.378 4.710 1.00 1.25 H new ATOM 255 N PHE A 18 -8.515 5.638 -0.047 1.00 1.24 N ATOM 256 CA PHE A 18 -8.965 4.767 -1.134 1.00 1.31 C ATOM 257 C PHE A 18 -8.380 3.371 -0.994 1.00 1.09 C ATOM 258 O PHE A 18 -9.131 2.397 -0.960 1.00 1.08 O ATOM 259 CB PHE A 18 -8.585 5.359 -2.496 1.00 1.44 C ATOM 260 CG PHE A 18 -9.744 5.956 -3.250 1.00 1.31 C ATOM 261 CD1 PHE A 18 -10.447 7.046 -2.709 1.00 1.73 C ATOM 262 CD2 PHE A 18 -10.125 5.410 -4.490 1.00 2.42 C ATOM 263 CE1 PHE A 18 -11.542 7.583 -3.406 1.00 2.13 C ATOM 264 CE2 PHE A 18 -11.215 5.951 -5.189 1.00 2.46 C ATOM 265 CZ PHE A 18 -11.924 7.034 -4.644 1.00 1.86 C ATOM 0 H PHE A 18 -8.091 6.513 -0.355 1.00 1.24 H new ATOM 0 HA PHE A 18 -10.051 4.694 -1.072 1.00 1.31 H new ATOM 0 HB2 PHE A 18 -7.827 6.128 -2.348 1.00 1.44 H new ATOM 0 HB3 PHE A 18 -8.132 4.578 -3.106 1.00 1.44 H new ATOM 0 HD1 PHE A 18 -10.147 7.469 -1.762 1.00 1.73 H new ATOM 0 HD2 PHE A 18 -9.579 4.575 -4.903 1.00 2.42 H new ATOM 0 HE1 PHE A 18 -12.090 8.416 -2.992 1.00 2.13 H new ATOM 0 HE2 PHE A 18 -11.508 5.536 -6.142 1.00 2.46 H new ATOM 0 HZ PHE A 18 -12.767 7.448 -5.178 1.00 1.86 H new ATOM 275 N GLY A 19 -7.053 3.267 -0.895 1.00 0.96 N ATOM 276 CA GLY A 19 -6.416 1.981 -0.650 1.00 0.80 C ATOM 277 C GLY A 19 -7.103 1.278 0.514 1.00 0.71 C ATOM 278 O GLY A 19 -7.470 0.107 0.439 1.00 0.63 O ATOM 0 H GLY A 19 -6.408 4.052 -0.980 1.00 0.96 H new ATOM 0 HA2 GLY A 19 -6.471 1.361 -1.545 1.00 0.80 H new ATOM 0 HA3 GLY A 19 -5.359 2.125 -0.427 1.00 0.80 H new ATOM 282 N HIS A 20 -7.320 2.017 1.598 1.00 0.76 N ATOM 283 CA HIS A 20 -7.898 1.442 2.794 1.00 0.73 C ATOM 284 C HIS A 20 -9.315 0.921 2.588 1.00 0.71 C ATOM 285 O HIS A 20 -9.652 -0.143 3.094 1.00 0.55 O ATOM 286 CB HIS A 20 -7.855 2.467 3.932 1.00 0.89 C ATOM 287 CG HIS A 20 -7.577 1.854 5.270 1.00 0.85 C ATOM 288 ND1 HIS A 20 -7.098 2.559 6.353 1.00 1.28 N ATOM 289 CD2 HIS A 20 -7.601 0.520 5.574 1.00 1.74 C ATOM 290 CE1 HIS A 20 -6.765 1.640 7.286 1.00 1.13 C ATOM 291 NE2 HIS A 20 -7.093 0.403 6.848 1.00 1.75 N ATOM 0 H HIS A 20 -7.103 3.011 1.667 1.00 0.76 H new ATOM 0 HA HIS A 20 -7.295 0.573 3.056 1.00 0.73 H new ATOM 0 HB2 HIS A 20 -7.088 3.210 3.714 1.00 0.89 H new ATOM 0 HB3 HIS A 20 -8.808 2.995 3.973 1.00 0.89 H new ATOM 0 HD1 HIS A 20 -7.012 3.572 6.434 1.00 1.28 H new ATOM 0 HD2 HIS A 20 -7.949 -0.282 4.940 1.00 1.74 H new ATOM 0 HE1 HIS A 20 -6.306 1.860 8.238 1.00 1.13 H new ATOM 300 N ALA A 21 -10.148 1.657 1.862 1.00 0.93 N ATOM 301 CA ALA A 21 -11.528 1.296 1.608 1.00 0.98 C ATOM 302 C ALA A 21 -11.568 0.033 0.756 1.00 0.90 C ATOM 303 O ALA A 21 -12.475 -0.784 0.883 1.00 0.90 O ATOM 304 CB ALA A 21 -12.234 2.463 0.916 1.00 1.22 C ATOM 0 H ALA A 21 -9.873 2.538 1.427 1.00 0.93 H new ATOM 0 HA ALA A 21 -12.048 1.091 2.544 1.00 0.98 H new ATOM 0 HB1 ALA A 21 -13.273 2.197 0.723 1.00 1.22 H new ATOM 0 HB2 ALA A 21 -12.199 3.342 1.559 1.00 1.22 H new ATOM 0 HB3 ALA A 21 -11.734 2.683 -0.027 1.00 1.22 H new ATOM 310 N VAL A 22 -10.571 -0.169 -0.104 1.00 0.89 N ATOM 311 CA VAL A 22 -10.517 -1.436 -0.824 1.00 0.90 C ATOM 312 C VAL A 22 -10.196 -2.578 0.138 1.00 0.68 C ATOM 313 O VAL A 22 -10.763 -3.668 0.032 1.00 0.76 O ATOM 314 CB VAL A 22 -9.552 -1.340 -2.017 1.00 1.06 C ATOM 315 CG1 VAL A 22 -9.391 -2.685 -2.732 1.00 1.18 C ATOM 316 CG2 VAL A 22 -10.090 -0.319 -3.027 1.00 1.32 C ATOM 0 H VAL A 22 -9.824 0.494 -0.312 1.00 0.89 H new ATOM 0 HA VAL A 22 -11.495 -1.660 -1.249 1.00 0.90 H new ATOM 0 HB VAL A 22 -8.581 -1.034 -1.628 1.00 1.06 H new ATOM 0 HG11 VAL A 22 -8.701 -2.572 -3.568 1.00 1.18 H new ATOM 0 HG12 VAL A 22 -8.997 -3.423 -2.034 1.00 1.18 H new ATOM 0 HG13 VAL A 22 -10.360 -3.018 -3.104 1.00 1.18 H new ATOM 0 HG21 VAL A 22 -9.407 -0.250 -3.873 1.00 1.32 H new ATOM 0 HG22 VAL A 22 -11.072 -0.637 -3.378 1.00 1.32 H new ATOM 0 HG23 VAL A 22 -10.174 0.657 -2.548 1.00 1.32 H new ATOM 326 N ASP A 23 -9.334 -2.317 1.118 1.00 0.48 N ATOM 327 CA ASP A 23 -9.052 -3.269 2.182 1.00 0.40 C ATOM 328 C ASP A 23 -10.294 -3.583 3.011 1.00 0.37 C ATOM 329 O ASP A 23 -10.384 -4.647 3.627 1.00 0.55 O ATOM 330 CB ASP A 23 -7.946 -2.725 3.093 1.00 0.50 C ATOM 331 CG ASP A 23 -7.039 -3.848 3.566 1.00 0.75 C ATOM 332 OD1 ASP A 23 -6.542 -4.569 2.671 1.00 1.70 O ATOM 333 OD2 ASP A 23 -6.865 -3.979 4.797 1.00 2.05 O ATOM 0 H ASP A 23 -8.815 -1.442 1.194 1.00 0.48 H new ATOM 0 HA ASP A 23 -8.722 -4.196 1.713 1.00 0.40 H new ATOM 0 HB2 ASP A 23 -7.360 -1.979 2.556 1.00 0.50 H new ATOM 0 HB3 ASP A 23 -8.390 -2.223 3.953 1.00 0.50 H new ATOM 692 N ASP A 46 3.702 -11.850 4.541 1.00 1.02 N ATOM 693 CA ASP A 46 5.090 -11.954 4.068 1.00 0.83 C ATOM 694 C ASP A 46 5.497 -10.619 3.465 1.00 0.71 C ATOM 695 O ASP A 46 6.455 -9.986 3.899 1.00 0.65 O ATOM 696 CB ASP A 46 5.236 -13.043 2.996 1.00 0.92 C ATOM 697 CG ASP A 46 6.640 -13.006 2.365 1.00 1.37 C ATOM 698 OD1 ASP A 46 6.867 -12.182 1.442 1.00 2.54 O ATOM 699 OD2 ASP A 46 7.476 -13.806 2.830 1.00 2.15 O ATOM 0 HA ASP A 46 5.726 -12.216 4.914 1.00 0.83 H new ATOM 0 HB2 ASP A 46 5.058 -14.022 3.440 1.00 0.92 H new ATOM 0 HB3 ASP A 46 4.481 -12.901 2.223 1.00 0.92 H new ATOM 704 N ILE A 47 4.690 -10.173 2.505 1.00 0.72 N ATOM 705 CA ILE A 47 4.811 -8.903 1.810 1.00 0.67 C ATOM 706 C ILE A 47 4.982 -7.794 2.861 1.00 0.63 C ATOM 707 O ILE A 47 5.959 -7.053 2.904 1.00 0.55 O ATOM 708 CB ILE A 47 3.547 -8.749 0.933 1.00 0.69 C ATOM 709 CG1 ILE A 47 3.381 -9.870 -0.111 1.00 0.72 C ATOM 710 CG2 ILE A 47 3.479 -7.387 0.253 1.00 0.71 C ATOM 711 CD1 ILE A 47 4.166 -9.581 -1.382 1.00 0.71 C ATOM 0 H ILE A 47 3.894 -10.720 2.177 1.00 0.72 H new ATOM 0 HA ILE A 47 5.680 -8.844 1.155 1.00 0.67 H new ATOM 0 HB ILE A 47 2.714 -8.833 1.630 1.00 0.69 H new ATOM 0 HG12 ILE A 47 3.715 -10.816 0.315 1.00 0.72 H new ATOM 0 HG13 ILE A 47 2.325 -9.986 -0.355 1.00 0.72 H new ATOM 0 HG21 ILE A 47 2.574 -7.327 -0.352 1.00 0.71 H new ATOM 0 HG22 ILE A 47 3.463 -6.603 1.010 1.00 0.71 H new ATOM 0 HG23 ILE A 47 4.352 -7.256 -0.387 1.00 0.71 H new ATOM 0 HD11 ILE A 47 4.022 -10.396 -2.092 1.00 0.71 H new ATOM 0 HD12 ILE A 47 3.814 -8.649 -1.823 1.00 0.71 H new ATOM 0 HD13 ILE A 47 5.226 -9.491 -1.143 1.00 0.71 H new ATOM 723 N PHE A 48 4.031 -7.710 3.784 1.00 0.71 N ATOM 724 CA PHE A 48 4.109 -6.769 4.889 1.00 0.70 C ATOM 725 C PHE A 48 5.291 -7.036 5.820 1.00 0.72 C ATOM 726 O PHE A 48 5.790 -6.111 6.447 1.00 0.72 O ATOM 727 CB PHE A 48 2.791 -6.834 5.655 1.00 0.82 C ATOM 728 CG PHE A 48 2.810 -6.037 6.942 1.00 0.84 C ATOM 729 CD1 PHE A 48 3.167 -4.682 6.912 1.00 0.75 C ATOM 730 CD2 PHE A 48 2.582 -6.670 8.174 1.00 0.95 C ATOM 731 CE1 PHE A 48 3.319 -3.959 8.102 1.00 0.76 C ATOM 732 CE2 PHE A 48 2.688 -5.942 9.372 1.00 0.95 C ATOM 733 CZ PHE A 48 3.069 -4.588 9.335 1.00 0.87 C ATOM 0 H PHE A 48 3.191 -8.289 3.786 1.00 0.71 H new ATOM 0 HA PHE A 48 4.275 -5.771 4.484 1.00 0.70 H new ATOM 0 HB2 PHE A 48 1.989 -6.463 5.017 1.00 0.82 H new ATOM 0 HB3 PHE A 48 2.562 -7.875 5.883 1.00 0.82 H new ATOM 0 HD1 PHE A 48 3.326 -4.191 5.963 1.00 0.75 H new ATOM 0 HD2 PHE A 48 2.325 -7.719 8.202 1.00 0.95 H new ATOM 0 HE1 PHE A 48 3.627 -2.924 8.073 1.00 0.76 H new ATOM 0 HE2 PHE A 48 2.478 -6.420 10.317 1.00 0.95 H new ATOM 0 HZ PHE A 48 3.170 -4.031 10.255 1.00 0.87 H new ATOM 743 N LYS A 49 5.743 -8.276 5.986 1.00 0.76 N ATOM 744 CA LYS A 49 6.854 -8.498 6.898 1.00 0.79 C ATOM 745 C LYS A 49 8.108 -7.791 6.403 1.00 0.70 C ATOM 746 O LYS A 49 8.765 -7.114 7.188 1.00 0.74 O ATOM 747 CB LYS A 49 7.134 -9.995 7.109 1.00 0.87 C ATOM 748 CG LYS A 49 6.515 -10.565 8.386 1.00 0.91 C ATOM 749 CD LYS A 49 5.010 -10.307 8.508 1.00 1.72 C ATOM 750 CE LYS A 49 4.604 -8.966 9.134 1.00 1.23 C ATOM 751 NZ LYS A 49 5.278 -8.702 10.423 1.00 1.30 N ATOM 0 H LYS A 49 5.375 -9.107 5.523 1.00 0.76 H new ATOM 0 HA LYS A 49 6.568 -8.076 7.862 1.00 0.79 H new ATOM 0 HB2 LYS A 49 6.753 -10.551 6.252 1.00 0.87 H new ATOM 0 HB3 LYS A 49 8.212 -10.153 7.137 1.00 0.87 H new ATOM 0 HG2 LYS A 49 6.694 -11.640 8.418 1.00 0.91 H new ATOM 0 HG3 LYS A 49 7.020 -10.132 9.249 1.00 0.91 H new ATOM 0 HD2 LYS A 49 4.569 -10.369 7.513 1.00 1.72 H new ATOM 0 HD3 LYS A 49 4.571 -11.109 9.101 1.00 1.72 H new ATOM 0 HE2 LYS A 49 4.837 -8.161 8.437 1.00 1.23 H new ATOM 0 HE3 LYS A 49 3.525 -8.954 9.286 1.00 1.23 H new ATOM 0 HZ1 LYS A 49 4.751 -7.975 10.948 1.00 1.30 H new ATOM 0 HZ2 LYS A 49 5.311 -9.578 10.983 1.00 1.30 H new ATOM 0 HZ3 LYS A 49 6.247 -8.368 10.246 1.00 1.30 H new ATOM 765 N GLU A 50 8.473 -7.999 5.142 1.00 0.61 N ATOM 766 CA GLU A 50 9.747 -7.507 4.642 1.00 0.53 C ATOM 767 C GLU A 50 9.575 -6.103 4.063 1.00 0.49 C ATOM 768 O GLU A 50 10.260 -5.163 4.467 1.00 0.52 O ATOM 769 CB GLU A 50 10.321 -8.534 3.661 1.00 0.53 C ATOM 770 CG GLU A 50 11.765 -8.210 3.263 1.00 1.20 C ATOM 771 CD GLU A 50 12.505 -9.480 2.835 1.00 1.96 C ATOM 772 OE1 GLU A 50 12.322 -9.905 1.671 1.00 3.78 O ATOM 773 OE2 GLU A 50 13.227 -10.028 3.699 1.00 2.12 O ATOM 0 H GLU A 50 7.909 -8.500 4.455 1.00 0.61 H new ATOM 0 HA GLU A 50 10.477 -7.400 5.445 1.00 0.53 H new ATOM 0 HB2 GLU A 50 10.284 -9.525 4.113 1.00 0.53 H new ATOM 0 HB3 GLU A 50 9.698 -8.568 2.767 1.00 0.53 H new ATOM 0 HG2 GLU A 50 11.769 -7.488 2.447 1.00 1.20 H new ATOM 0 HG3 GLU A 50 12.284 -7.746 4.102 1.00 1.20 H new ATOM 780 N GLU A 51 8.632 -5.924 3.139 1.00 0.45 N ATOM 781 CA GLU A 51 8.450 -4.633 2.493 1.00 0.37 C ATOM 782 C GLU A 51 7.785 -3.642 3.449 1.00 0.38 C ATOM 783 O GLU A 51 8.047 -2.437 3.386 1.00 0.37 O ATOM 784 CB GLU A 51 7.650 -4.780 1.198 1.00 0.35 C ATOM 785 CG GLU A 51 8.447 -5.539 0.131 1.00 0.69 C ATOM 786 CD GLU A 51 8.616 -7.024 0.426 1.00 1.24 C ATOM 787 OE1 GLU A 51 7.597 -7.733 0.549 1.00 2.78 O ATOM 788 OE2 GLU A 51 9.764 -7.507 0.453 1.00 1.97 O ATOM 0 H GLU A 51 7.990 -6.652 2.826 1.00 0.45 H new ATOM 0 HA GLU A 51 9.431 -4.238 2.231 1.00 0.37 H new ATOM 0 HB2 GLU A 51 6.718 -5.308 1.402 1.00 0.35 H new ATOM 0 HB3 GLU A 51 7.382 -3.793 0.820 1.00 0.35 H new ATOM 0 HG2 GLU A 51 7.948 -5.424 -0.831 1.00 0.69 H new ATOM 0 HG3 GLU A 51 9.433 -5.083 0.035 1.00 0.69 H new ATOM 795 N GLY A 52 6.957 -4.136 4.376 1.00 0.43 N ATOM 796 CA GLY A 52 6.352 -3.356 5.442 1.00 0.50 C ATOM 797 C GLY A 52 7.329 -2.915 6.531 1.00 0.55 C ATOM 798 O GLY A 52 6.949 -2.756 7.685 1.00 0.62 O ATOM 0 H GLY A 52 6.686 -5.119 4.399 1.00 0.43 H new ATOM 0 HA2 GLY A 52 5.885 -2.471 5.009 1.00 0.50 H new ATOM 0 HA3 GLY A 52 5.557 -3.944 5.900 1.00 0.50 H new ATOM 802 N SER A 53 8.580 -2.636 6.169 1.00 0.57 N ATOM 803 CA SER A 53 9.470 -1.806 6.952 1.00 0.62 C ATOM 804 C SER A 53 10.414 -1.095 5.983 1.00 0.65 C ATOM 805 O SER A 53 11.619 -1.019 6.228 1.00 0.90 O ATOM 806 CB SER A 53 10.205 -2.685 7.973 1.00 0.77 C ATOM 807 OG SER A 53 11.077 -1.912 8.777 1.00 1.69 O ATOM 0 H SER A 53 9.002 -2.989 5.310 1.00 0.57 H new ATOM 0 HA SER A 53 8.933 -1.047 7.520 1.00 0.62 H new ATOM 0 HB2 SER A 53 9.480 -3.197 8.606 1.00 0.77 H new ATOM 0 HB3 SER A 53 10.773 -3.456 7.452 1.00 0.77 H new ATOM 0 HG SER A 53 11.633 -1.344 8.204 1.00 1.69 H new ATOM 813 N ASN A 54 9.879 -0.584 4.868 1.00 0.51 N ATOM 814 CA ASN A 54 10.714 0.043 3.851 1.00 0.50 C ATOM 815 C ASN A 54 10.039 1.214 3.161 1.00 0.50 C ATOM 816 O ASN A 54 10.666 2.249 2.962 1.00 0.67 O ATOM 817 CB ASN A 54 11.165 -1.003 2.823 1.00 0.45 C ATOM 818 CG ASN A 54 12.650 -0.848 2.546 1.00 0.79 C ATOM 819 OD1 ASN A 54 13.060 -0.131 1.643 1.00 0.93 O ATOM 820 ND2 ASN A 54 13.481 -1.496 3.350 1.00 2.14 N ATOM 0 H ASN A 54 8.882 -0.594 4.653 1.00 0.51 H new ATOM 0 HA ASN A 54 11.584 0.452 4.364 1.00 0.50 H new ATOM 0 HB2 ASN A 54 10.959 -2.006 3.197 1.00 0.45 H new ATOM 0 HB3 ASN A 54 10.599 -0.885 1.899 1.00 0.45 H new ATOM 0 HD21 ASN A 54 14.489 -1.403 3.224 1.00 2.14 H new ATOM 0 HD22 ASN A 54 13.113 -2.087 4.095 1.00 2.14 H new ATOM 827 N LEU A 55 8.766 1.063 2.785 1.00 0.38 N ATOM 828 CA LEU A 55 8.065 2.091 2.017 1.00 0.37 C ATOM 829 C LEU A 55 8.102 3.443 2.729 1.00 0.35 C ATOM 830 O LEU A 55 8.216 4.489 2.098 1.00 0.40 O ATOM 831 CB LEU A 55 6.602 1.693 1.778 1.00 0.35 C ATOM 832 CG LEU A 55 6.421 0.305 1.154 1.00 0.40 C ATOM 833 CD1 LEU A 55 4.968 0.150 0.700 1.00 0.39 C ATOM 834 CD2 LEU A 55 7.357 0.103 -0.034 1.00 0.46 C ATOM 0 H LEU A 55 8.203 0.240 3.000 1.00 0.38 H new ATOM 0 HA LEU A 55 8.580 2.180 1.060 1.00 0.37 H new ATOM 0 HB2 LEU A 55 6.069 1.724 2.728 1.00 0.35 H new ATOM 0 HB3 LEU A 55 6.137 2.434 1.128 1.00 0.35 H new ATOM 0 HG LEU A 55 6.665 -0.448 1.903 1.00 0.40 H new ATOM 0 HD11 LEU A 55 4.829 -0.835 0.254 1.00 0.39 H new ATOM 0 HD12 LEU A 55 4.305 0.256 1.559 1.00 0.39 H new ATOM 0 HD13 LEU A 55 4.733 0.918 -0.037 1.00 0.39 H new ATOM 0 HD21 LEU A 55 7.203 -0.891 -0.453 1.00 0.46 H new ATOM 0 HD22 LEU A 55 7.146 0.854 -0.795 1.00 0.46 H new ATOM 0 HD23 LEU A 55 8.391 0.201 0.297 1.00 0.46 H new ATOM 846 N THR A 56 7.929 3.404 4.046 1.00 0.33 N ATOM 847 CA THR A 56 7.889 4.560 4.928 1.00 0.33 C ATOM 848 C THR A 56 7.677 4.029 6.345 1.00 0.31 C ATOM 849 O THR A 56 7.220 2.899 6.523 1.00 0.40 O ATOM 850 CB THR A 56 6.819 5.590 4.500 1.00 0.35 C ATOM 851 OG1 THR A 56 6.467 6.427 5.588 1.00 0.45 O ATOM 852 CG2 THR A 56 5.537 4.964 3.951 1.00 0.32 C ATOM 0 H THR A 56 7.808 2.525 4.548 1.00 0.33 H new ATOM 0 HA THR A 56 8.826 5.115 4.877 1.00 0.33 H new ATOM 0 HB THR A 56 7.283 6.160 3.695 1.00 0.35 H new ATOM 0 HG1 THR A 56 5.790 7.073 5.298 1.00 0.45 H new ATOM 0 HG21 THR A 56 4.837 5.752 3.673 1.00 0.32 H new ATOM 0 HG22 THR A 56 5.773 4.362 3.073 1.00 0.32 H new ATOM 0 HG23 THR A 56 5.086 4.330 4.714 1.00 0.32 H new ATOM 860 N SER A 57 7.967 4.847 7.361 1.00 0.37 N ATOM 861 CA SER A 57 7.635 4.502 8.736 1.00 0.39 C ATOM 862 C SER A 57 6.129 4.287 8.878 1.00 0.38 C ATOM 863 O SER A 57 5.702 3.426 9.642 1.00 0.39 O ATOM 864 CB SER A 57 8.120 5.589 9.693 1.00 0.61 C ATOM 865 OG SER A 57 9.532 5.633 9.681 1.00 1.31 O ATOM 0 H SER A 57 8.430 5.749 7.252 1.00 0.37 H new ATOM 0 HA SER A 57 8.141 3.572 8.995 1.00 0.39 H new ATOM 0 HB2 SER A 57 7.713 6.556 9.398 1.00 0.61 H new ATOM 0 HB3 SER A 57 7.761 5.387 10.702 1.00 0.61 H new ATOM 0 HG SER A 57 9.843 6.332 10.294 1.00 1.31 H new ATOM 871 N TYR A 58 5.311 5.025 8.121 1.00 0.49 N ATOM 872 CA TYR A 58 3.870 4.820 8.169 1.00 0.69 C ATOM 873 C TYR A 58 3.522 3.401 7.719 1.00 0.75 C ATOM 874 O TYR A 58 2.680 2.745 8.322 1.00 1.17 O ATOM 875 CB TYR A 58 3.126 5.864 7.319 1.00 0.77 C ATOM 876 CG TYR A 58 2.041 6.625 8.057 1.00 0.75 C ATOM 877 CD1 TYR A 58 1.279 6.000 9.061 1.00 0.74 C ATOM 878 CD2 TYR A 58 1.799 7.975 7.739 1.00 0.84 C ATOM 879 CE1 TYR A 58 0.335 6.737 9.795 1.00 0.82 C ATOM 880 CE2 TYR A 58 0.834 8.714 8.448 1.00 0.95 C ATOM 881 CZ TYR A 58 0.101 8.097 9.487 1.00 0.94 C ATOM 882 OH TYR A 58 -0.844 8.806 10.169 1.00 1.07 O ATOM 0 H TYR A 58 5.620 5.756 7.480 1.00 0.49 H new ATOM 0 HA TYR A 58 3.544 4.948 9.201 1.00 0.69 H new ATOM 0 HB2 TYR A 58 3.851 6.578 6.929 1.00 0.77 H new ATOM 0 HB3 TYR A 58 2.679 5.362 6.461 1.00 0.77 H new ATOM 0 HD1 TYR A 58 1.420 4.950 9.268 1.00 0.74 H new ATOM 0 HD2 TYR A 58 2.358 8.447 6.945 1.00 0.84 H new ATOM 0 HE1 TYR A 58 -0.213 6.264 10.596 1.00 0.82 H new ATOM 0 HE2 TYR A 58 0.654 9.749 8.199 1.00 0.95 H new ATOM 0 HH TYR A 58 -0.872 9.725 9.829 1.00 1.07 H new ATOM 892 N GLY A 59 4.215 2.900 6.694 1.00 0.68 N ATOM 893 CA GLY A 59 4.000 1.567 6.151 1.00 0.88 C ATOM 894 C GLY A 59 4.561 0.475 7.057 1.00 0.67 C ATOM 895 O GLY A 59 4.419 -0.703 6.745 1.00 0.76 O ATOM 0 H GLY A 59 4.950 3.420 6.215 1.00 0.68 H new ATOM 0 HA2 GLY A 59 2.932 1.404 6.007 1.00 0.88 H new ATOM 0 HA3 GLY A 59 4.468 1.497 5.169 1.00 0.88 H new ATOM 899 N ARG A 60 5.194 0.850 8.172 1.00 0.48 N ATOM 900 CA ARG A 60 5.674 -0.078 9.180 1.00 0.46 C ATOM 901 C ARG A 60 4.687 -0.208 10.339 1.00 0.43 C ATOM 902 O ARG A 60 4.895 -1.029 11.229 1.00 0.46 O ATOM 903 CB ARG A 60 7.026 0.434 9.679 1.00 0.53 C ATOM 904 CG ARG A 60 7.856 -0.636 10.397 1.00 0.59 C ATOM 905 CD ARG A 60 9.236 -0.068 10.729 1.00 1.53 C ATOM 906 NE ARG A 60 10.010 -1.008 11.553 1.00 1.74 N ATOM 907 CZ ARG A 60 11.312 -0.888 11.841 1.00 2.94 C ATOM 908 NH1 ARG A 60 12.009 0.150 11.377 1.00 4.14 N ATOM 909 NH2 ARG A 60 11.912 -1.798 12.611 1.00 3.15 N ATOM 0 H ARG A 60 5.387 1.826 8.396 1.00 0.48 H new ATOM 0 HA ARG A 60 5.778 -1.071 8.744 1.00 0.46 H new ATOM 0 HB2 ARG A 60 7.596 0.817 8.832 1.00 0.53 H new ATOM 0 HB3 ARG A 60 6.861 1.271 10.358 1.00 0.53 H new ATOM 0 HG2 ARG A 60 7.351 -0.952 11.310 1.00 0.59 H new ATOM 0 HG3 ARG A 60 7.956 -1.519 9.766 1.00 0.59 H new ATOM 0 HD2 ARG A 60 9.777 0.143 9.807 1.00 1.53 H new ATOM 0 HD3 ARG A 60 9.126 0.879 11.258 1.00 1.53 H new ATOM 0 HE ARG A 60 9.516 -1.815 11.935 1.00 1.74 H new ATOM 0 HH11 ARG A 60 11.550 0.856 10.801 1.00 4.14 H new ATOM 0 HH12 ARG A 60 13.001 0.238 11.598 1.00 4.14 H new ATOM 0 HH21 ARG A 60 11.379 -2.585 12.980 1.00 3.15 H new ATOM 0 HH22 ARG A 60 12.904 -1.706 12.830 1.00 3.15 H new ATOM 923 N THR A 61 3.635 0.614 10.360 1.00 0.50 N ATOM 924 CA THR A 61 2.506 0.378 11.258 1.00 0.67 C ATOM 925 C THR A 61 1.815 -0.940 10.904 1.00 0.75 C ATOM 926 O THR A 61 2.322 -1.743 10.125 1.00 1.10 O ATOM 927 CB THR A 61 1.549 1.571 11.330 1.00 0.89 C ATOM 928 OG1 THR A 61 0.829 1.566 12.544 1.00 2.89 O ATOM 929 CG2 THR A 61 0.579 1.541 10.193 1.00 3.43 C ATOM 0 H THR A 61 3.543 1.441 9.770 1.00 0.50 H new ATOM 0 HA THR A 61 2.893 0.278 12.272 1.00 0.67 H new ATOM 0 HB THR A 61 2.152 2.477 11.271 1.00 0.89 H new ATOM 0 HG1 THR A 61 0.225 2.337 12.569 1.00 2.89 H new ATOM 0 HG21 THR A 61 -0.091 2.398 10.264 1.00 3.43 H new ATOM 0 HG22 THR A 61 1.123 1.583 9.249 1.00 3.43 H new ATOM 0 HG23 THR A 61 -0.003 0.620 10.235 1.00 3.43 H new ATOM 937 N ASN A 62 0.626 -1.145 11.465 1.00 0.86 N ATOM 938 CA ASN A 62 -0.246 -2.243 11.075 1.00 0.86 C ATOM 939 C ASN A 62 -0.357 -2.346 9.555 1.00 0.62 C ATOM 940 O ASN A 62 -0.332 -1.341 8.842 1.00 0.50 O ATOM 941 CB ASN A 62 -1.650 -2.070 11.674 1.00 1.03 C ATOM 942 CG ASN A 62 -1.804 -2.861 12.962 1.00 1.40 C ATOM 943 OD1 ASN A 62 -1.115 -2.605 13.939 1.00 1.59 O ATOM 944 ND2 ASN A 62 -2.694 -3.845 12.982 1.00 2.59 N ATOM 0 H ASN A 62 0.243 -0.553 12.202 1.00 0.86 H new ATOM 0 HA ASN A 62 0.198 -3.160 11.462 1.00 0.86 H new ATOM 0 HB2 ASN A 62 -1.836 -1.014 11.869 1.00 1.03 H new ATOM 0 HB3 ASN A 62 -2.398 -2.398 10.952 1.00 1.03 H new ATOM 0 HD21 ASN A 62 -2.815 -4.407 13.825 1.00 2.59 H new ATOM 0 HD22 ASN A 62 -3.258 -4.040 12.154 1.00 2.59 H new ATOM 951 N GLU A 63 -0.578 -3.572 9.077 1.00 0.73 N ATOM 952 CA GLU A 63 -0.671 -3.891 7.659 1.00 0.75 C ATOM 953 C GLU A 63 -1.712 -3.013 6.947 1.00 0.61 C ATOM 954 O GLU A 63 -1.588 -2.725 5.766 1.00 0.68 O ATOM 955 CB GLU A 63 -0.926 -5.395 7.505 1.00 0.96 C ATOM 956 CG GLU A 63 -0.591 -5.896 6.097 1.00 1.28 C ATOM 957 CD GLU A 63 -1.681 -5.643 5.062 1.00 2.89 C ATOM 958 OE1 GLU A 63 -2.868 -5.772 5.430 1.00 3.53 O ATOM 959 OE2 GLU A 63 -1.305 -5.384 3.898 1.00 4.28 O ATOM 0 H GLU A 63 -0.699 -4.385 9.681 1.00 0.73 H new ATOM 0 HA GLU A 63 0.272 -3.661 7.163 1.00 0.75 H new ATOM 0 HB2 GLU A 63 -0.328 -5.940 8.235 1.00 0.96 H new ATOM 0 HB3 GLU A 63 -1.972 -5.609 7.726 1.00 0.96 H new ATOM 0 HG2 GLU A 63 0.329 -5.416 5.763 1.00 1.28 H new ATOM 0 HG3 GLU A 63 -0.393 -6.967 6.143 1.00 1.28 H new ATOM 966 N ALA A 64 -2.689 -2.494 7.685 1.00 0.50 N ATOM 967 CA ALA A 64 -3.628 -1.484 7.238 1.00 0.54 C ATOM 968 C ALA A 64 -2.973 -0.313 6.523 1.00 0.47 C ATOM 969 O ALA A 64 -3.359 0.008 5.400 1.00 0.50 O ATOM 970 CB ALA A 64 -4.422 -1.027 8.464 1.00 0.84 C ATOM 0 H ALA A 64 -2.850 -2.781 8.650 1.00 0.50 H new ATOM 0 HA ALA A 64 -4.286 -1.921 6.487 1.00 0.54 H new ATOM 0 HB1 ALA A 64 -5.142 -0.264 8.168 1.00 0.84 H new ATOM 0 HB2 ALA A 64 -4.951 -1.878 8.893 1.00 0.84 H new ATOM 0 HB3 ALA A 64 -3.739 -0.613 9.206 1.00 0.84 H new ATOM 976 N GLU A 65 -2.039 0.381 7.166 1.00 0.52 N ATOM 977 CA GLU A 65 -1.483 1.560 6.505 1.00 0.62 C ATOM 978 C GLU A 65 -0.343 1.174 5.587 1.00 0.46 C ATOM 979 O GLU A 65 -0.030 1.917 4.670 1.00 0.66 O ATOM 980 CB GLU A 65 -1.053 2.659 7.462 1.00 0.96 C ATOM 981 CG GLU A 65 -2.134 2.885 8.522 1.00 1.09 C ATOM 982 CD GLU A 65 -2.272 4.365 8.875 1.00 1.56 C ATOM 983 OE1 GLU A 65 -2.722 5.116 7.972 1.00 3.17 O ATOM 984 OE2 GLU A 65 -1.956 4.726 10.028 1.00 1.37 O ATOM 0 H GLU A 65 -1.667 0.167 8.091 1.00 0.52 H new ATOM 0 HA GLU A 65 -2.297 1.980 5.914 1.00 0.62 H new ATOM 0 HB2 GLU A 65 -0.113 2.387 7.942 1.00 0.96 H new ATOM 0 HB3 GLU A 65 -0.874 3.582 6.911 1.00 0.96 H new ATOM 0 HG2 GLU A 65 -3.089 2.507 8.156 1.00 1.09 H new ATOM 0 HG3 GLU A 65 -1.889 2.317 9.420 1.00 1.09 H new ATOM 991 N PHE A 66 0.250 0.001 5.779 1.00 0.36 N ATOM 992 CA PHE A 66 1.142 -0.545 4.776 1.00 0.35 C ATOM 993 C PHE A 66 0.429 -0.633 3.433 1.00 0.34 C ATOM 994 O PHE A 66 0.936 -0.150 2.425 1.00 0.32 O ATOM 995 CB PHE A 66 1.606 -1.917 5.250 1.00 0.49 C ATOM 996 CG PHE A 66 2.352 -2.704 4.204 1.00 0.47 C ATOM 997 CD1 PHE A 66 3.679 -2.374 3.894 1.00 0.43 C ATOM 998 CD2 PHE A 66 1.723 -3.781 3.558 1.00 0.51 C ATOM 999 CE1 PHE A 66 4.374 -3.113 2.926 1.00 0.43 C ATOM 1000 CE2 PHE A 66 2.436 -4.555 2.633 1.00 0.49 C ATOM 1001 CZ PHE A 66 3.771 -4.231 2.331 1.00 0.45 C ATOM 0 H PHE A 66 0.129 -0.579 6.609 1.00 0.36 H new ATOM 0 HA PHE A 66 2.009 0.102 4.641 1.00 0.35 H new ATOM 0 HB2 PHE A 66 2.247 -1.791 6.122 1.00 0.49 H new ATOM 0 HB3 PHE A 66 0.738 -2.492 5.573 1.00 0.49 H new ATOM 0 HD1 PHE A 66 4.165 -1.553 4.400 1.00 0.43 H new ATOM 0 HD2 PHE A 66 0.690 -4.012 3.774 1.00 0.51 H new ATOM 0 HE1 PHE A 66 5.373 -2.821 2.639 1.00 0.43 H new ATOM 0 HE2 PHE A 66 1.962 -5.398 2.153 1.00 0.49 H new ATOM 0 HZ PHE A 66 4.332 -4.843 1.641 1.00 0.45 H new ATOM 1011 N PHE A 67 -0.750 -1.244 3.417 1.00 0.39 N ATOM 1012 CA PHE A 67 -1.520 -1.464 2.214 1.00 0.38 C ATOM 1013 C PHE A 67 -2.052 -0.137 1.679 1.00 0.38 C ATOM 1014 O PHE A 67 -1.954 0.140 0.486 1.00 0.37 O ATOM 1015 CB PHE A 67 -2.650 -2.433 2.559 1.00 0.40 C ATOM 1016 CG PHE A 67 -3.539 -2.777 1.390 1.00 0.38 C ATOM 1017 CD1 PHE A 67 -3.083 -3.661 0.395 1.00 0.51 C ATOM 1018 CD2 PHE A 67 -4.817 -2.205 1.304 1.00 0.41 C ATOM 1019 CE1 PHE A 67 -3.911 -3.981 -0.695 1.00 0.52 C ATOM 1020 CE2 PHE A 67 -5.648 -2.539 0.217 1.00 0.48 C ATOM 1021 CZ PHE A 67 -5.195 -3.418 -0.783 1.00 0.45 C ATOM 0 H PHE A 67 -1.199 -1.604 4.259 1.00 0.39 H new ATOM 0 HA PHE A 67 -0.902 -1.895 1.426 1.00 0.38 H new ATOM 0 HB2 PHE A 67 -2.219 -3.351 2.957 1.00 0.40 H new ATOM 0 HB3 PHE A 67 -3.260 -1.998 3.351 1.00 0.40 H new ATOM 0 HD1 PHE A 67 -2.096 -4.094 0.469 1.00 0.51 H new ATOM 0 HD2 PHE A 67 -5.160 -1.517 2.062 1.00 0.41 H new ATOM 0 HE1 PHE A 67 -3.561 -4.657 -1.461 1.00 0.52 H new ATOM 0 HE2 PHE A 67 -6.640 -2.117 0.151 1.00 0.48 H new ATOM 0 HZ PHE A 67 -5.835 -3.660 -1.619 1.00 0.45 H new ATOM 1031 N ALA A 68 -2.632 0.693 2.547 1.00 0.40 N ATOM 1032 CA ALA A 68 -3.252 1.938 2.133 1.00 0.42 C ATOM 1033 C ALA A 68 -2.217 2.924 1.566 1.00 0.32 C ATOM 1034 O ALA A 68 -2.422 3.508 0.500 1.00 0.34 O ATOM 1035 CB ALA A 68 -4.030 2.481 3.329 1.00 0.53 C ATOM 0 H ALA A 68 -2.682 0.516 3.550 1.00 0.40 H new ATOM 0 HA ALA A 68 -3.947 1.775 1.309 1.00 0.42 H new ATOM 0 HB1 ALA A 68 -4.511 3.420 3.054 1.00 0.53 H new ATOM 0 HB2 ALA A 68 -4.789 1.758 3.628 1.00 0.53 H new ATOM 0 HB3 ALA A 68 -3.346 2.654 4.160 1.00 0.53 H new ATOM 1041 N GLU A 69 -1.078 3.097 2.241 1.00 0.28 N ATOM 1042 CA GLU A 69 0.037 3.867 1.692 1.00 0.26 C ATOM 1043 C GLU A 69 0.548 3.226 0.405 1.00 0.25 C ATOM 1044 O GLU A 69 0.856 3.930 -0.551 1.00 0.26 O ATOM 1045 CB GLU A 69 1.222 3.964 2.667 1.00 0.41 C ATOM 1046 CG GLU A 69 0.949 4.744 3.956 1.00 1.64 C ATOM 1047 CD GLU A 69 0.836 6.255 3.754 1.00 3.46 C ATOM 1048 OE1 GLU A 69 0.340 6.691 2.692 1.00 4.34 O ATOM 1049 OE2 GLU A 69 1.041 7.008 4.725 1.00 4.76 O ATOM 0 H GLU A 69 -0.905 2.713 3.170 1.00 0.28 H new ATOM 0 HA GLU A 69 -0.351 4.868 1.504 1.00 0.26 H new ATOM 0 HB2 GLU A 69 1.536 2.954 2.933 1.00 0.41 H new ATOM 0 HB3 GLU A 69 2.059 4.432 2.149 1.00 0.41 H new ATOM 0 HG2 GLU A 69 0.025 4.377 4.402 1.00 1.64 H new ATOM 0 HG3 GLU A 69 1.749 4.541 4.668 1.00 1.64 H new ATOM 1056 N ALA A 70 0.671 1.898 0.355 1.00 0.27 N ATOM 1057 CA ALA A 70 1.159 1.238 -0.845 1.00 0.33 C ATOM 1058 C ALA A 70 0.278 1.595 -2.039 1.00 0.39 C ATOM 1059 O ALA A 70 0.809 1.872 -3.106 1.00 0.45 O ATOM 1060 CB ALA A 70 1.264 -0.273 -0.640 1.00 0.38 C ATOM 0 H ALA A 70 0.441 1.270 1.125 1.00 0.27 H new ATOM 0 HA ALA A 70 2.166 1.597 -1.056 1.00 0.33 H new ATOM 0 HB1 ALA A 70 1.631 -0.740 -1.554 1.00 0.38 H new ATOM 0 HB2 ALA A 70 1.954 -0.482 0.177 1.00 0.38 H new ATOM 0 HB3 ALA A 70 0.281 -0.676 -0.397 1.00 0.38 H new ATOM 1066 N PHE A 71 -1.047 1.641 -1.870 1.00 0.41 N ATOM 1067 CA PHE A 71 -1.973 2.077 -2.909 1.00 0.51 C ATOM 1068 C PHE A 71 -1.675 3.511 -3.341 1.00 0.47 C ATOM 1069 O PHE A 71 -1.581 3.785 -4.537 1.00 0.51 O ATOM 1070 CB PHE A 71 -3.416 1.941 -2.414 1.00 0.58 C ATOM 1071 CG PHE A 71 -4.448 2.458 -3.398 1.00 0.93 C ATOM 1072 CD1 PHE A 71 -4.806 3.817 -3.381 1.00 2.83 C ATOM 1073 CD2 PHE A 71 -5.041 1.594 -4.336 1.00 1.65 C ATOM 1074 CE1 PHE A 71 -5.742 4.318 -4.301 1.00 3.55 C ATOM 1075 CE2 PHE A 71 -5.979 2.092 -5.257 1.00 1.80 C ATOM 1076 CZ PHE A 71 -6.327 3.454 -5.243 1.00 2.44 C ATOM 0 H PHE A 71 -1.507 1.374 -1.000 1.00 0.41 H new ATOM 0 HA PHE A 71 -1.843 1.437 -3.782 1.00 0.51 H new ATOM 0 HB2 PHE A 71 -3.621 0.891 -2.203 1.00 0.58 H new ATOM 0 HB3 PHE A 71 -3.521 2.481 -1.473 1.00 0.58 H new ATOM 0 HD1 PHE A 71 -4.359 4.481 -2.656 1.00 2.83 H new ATOM 0 HD2 PHE A 71 -4.776 0.547 -4.349 1.00 1.65 H new ATOM 0 HE1 PHE A 71 -6.011 5.364 -4.285 1.00 3.55 H new ATOM 0 HE2 PHE A 71 -6.433 1.427 -5.977 1.00 1.80 H new ATOM 0 HZ PHE A 71 -7.043 3.836 -5.955 1.00 2.44 H new ATOM 1086 N ARG A 72 -1.547 4.446 -2.392 1.00 0.40 N ATOM 1087 CA ARG A 72 -1.184 5.835 -2.683 1.00 0.37 C ATOM 1088 C ARG A 72 0.020 5.872 -3.628 1.00 0.36 C ATOM 1089 O ARG A 72 -0.053 6.432 -4.722 1.00 0.44 O ATOM 1090 CB ARG A 72 -0.941 6.571 -1.358 1.00 0.35 C ATOM 1091 CG ARG A 72 -0.133 7.871 -1.471 1.00 0.39 C ATOM 1092 CD ARG A 72 0.174 8.335 -0.050 1.00 0.63 C ATOM 1093 NE ARG A 72 1.323 9.246 0.015 1.00 0.73 N ATOM 1094 CZ ARG A 72 1.709 9.834 1.152 1.00 1.20 C ATOM 1095 NH1 ARG A 72 1.225 9.416 2.318 1.00 2.26 N ATOM 1096 NH2 ARG A 72 2.547 10.867 1.112 1.00 1.77 N ATOM 0 H ARG A 72 -1.693 4.259 -1.400 1.00 0.40 H new ATOM 0 HA ARG A 72 -1.993 6.351 -3.199 1.00 0.37 H new ATOM 0 HB2 ARG A 72 -1.906 6.800 -0.906 1.00 0.35 H new ATOM 0 HB3 ARG A 72 -0.422 5.897 -0.677 1.00 0.35 H new ATOM 0 HG2 ARG A 72 0.788 7.704 -2.029 1.00 0.39 H new ATOM 0 HG3 ARG A 72 -0.699 8.631 -2.010 1.00 0.39 H new ATOM 0 HD2 ARG A 72 -0.703 8.834 0.362 1.00 0.63 H new ATOM 0 HD3 ARG A 72 0.370 7.465 0.577 1.00 0.63 H new ATOM 0 HE ARG A 72 1.847 9.438 -0.839 1.00 0.73 H new ATOM 0 HH11 ARG A 72 0.558 8.645 2.346 1.00 2.26 H new ATOM 0 HH12 ARG A 72 1.521 9.866 3.184 1.00 2.26 H new ATOM 0 HH21 ARG A 72 2.893 11.208 0.215 1.00 1.77 H new ATOM 0 HH22 ARG A 72 2.843 11.317 1.978 1.00 1.77 H new ATOM 1110 N LEU A 73 1.116 5.260 -3.193 1.00 0.30 N ATOM 1111 CA LEU A 73 2.390 5.219 -3.891 1.00 0.32 C ATOM 1112 C LEU A 73 2.264 4.468 -5.208 1.00 0.43 C ATOM 1113 O LEU A 73 3.012 4.742 -6.139 1.00 0.62 O ATOM 1114 CB LEU A 73 3.444 4.573 -3.001 1.00 0.32 C ATOM 1115 CG LEU A 73 3.886 5.334 -1.726 1.00 0.28 C ATOM 1116 CD1 LEU A 73 5.309 5.904 -1.831 1.00 0.42 C ATOM 1117 CD2 LEU A 73 2.998 6.490 -1.268 1.00 0.27 C ATOM 0 H LEU A 73 1.139 4.758 -2.305 1.00 0.30 H new ATOM 0 HA LEU A 73 2.697 6.240 -4.119 1.00 0.32 H new ATOM 0 HB2 LEU A 73 3.069 3.597 -2.694 1.00 0.32 H new ATOM 0 HB3 LEU A 73 4.331 4.396 -3.609 1.00 0.32 H new ATOM 0 HG LEU A 73 3.811 4.538 -0.986 1.00 0.28 H new ATOM 0 HD11 LEU A 73 5.561 6.426 -0.908 1.00 0.42 H new ATOM 0 HD12 LEU A 73 6.016 5.090 -1.993 1.00 0.42 H new ATOM 0 HD13 LEU A 73 5.361 6.601 -2.667 1.00 0.42 H new ATOM 0 HD21 LEU A 73 3.418 6.937 -0.367 1.00 0.27 H new ATOM 0 HD22 LEU A 73 2.945 7.242 -2.055 1.00 0.27 H new ATOM 0 HD23 LEU A 73 1.996 6.117 -1.055 1.00 0.27 H new ATOM 1129 N MET A 74 1.322 3.532 -5.300 1.00 0.39 N ATOM 1130 CA MET A 74 1.122 2.722 -6.488 1.00 0.47 C ATOM 1131 C MET A 74 0.819 3.600 -7.696 1.00 0.66 C ATOM 1132 O MET A 74 1.301 3.342 -8.797 1.00 0.82 O ATOM 1133 CB MET A 74 -0.017 1.714 -6.287 1.00 0.54 C ATOM 1134 CG MET A 74 0.158 0.546 -7.254 1.00 0.98 C ATOM 1135 SD MET A 74 -1.343 0.048 -8.135 1.00 1.55 S ATOM 1136 CE MET A 74 -1.105 0.979 -9.670 1.00 2.53 C ATOM 0 H MET A 74 0.673 3.317 -4.543 1.00 0.39 H new ATOM 0 HA MET A 74 2.046 2.173 -6.668 1.00 0.47 H new ATOM 0 HB2 MET A 74 -0.018 1.351 -5.259 1.00 0.54 H new ATOM 0 HB3 MET A 74 -0.979 2.198 -6.456 1.00 0.54 H new ATOM 0 HG2 MET A 74 0.920 0.812 -7.987 1.00 0.98 H new ATOM 0 HG3 MET A 74 0.536 -0.312 -6.698 1.00 0.98 H new ATOM 0 HE1 MET A 74 -1.943 0.793 -10.342 1.00 2.53 H new ATOM 0 HE2 MET A 74 -1.050 2.044 -9.445 1.00 2.53 H new ATOM 0 HE3 MET A 74 -0.179 0.661 -10.148 1.00 2.53 H new ATOM 1146 N HIS A 75 -0.030 4.611 -7.512 1.00 0.72 N ATOM 1147 CA HIS A 75 -0.378 5.507 -8.604 1.00 0.98 C ATOM 1148 C HIS A 75 0.505 6.747 -8.639 1.00 1.00 C ATOM 1149 O HIS A 75 0.770 7.176 -9.755 1.00 1.59 O ATOM 1150 CB HIS A 75 -1.870 5.839 -8.632 1.00 1.16 C ATOM 1151 CG HIS A 75 -2.413 6.274 -7.303 1.00 0.90 C ATOM 1152 ND1 HIS A 75 -2.226 7.509 -6.715 1.00 0.90 N ATOM 1153 CD2 HIS A 75 -3.077 5.464 -6.427 1.00 1.43 C ATOM 1154 CE1 HIS A 75 -2.758 7.442 -5.482 1.00 1.35 C ATOM 1155 NE2 HIS A 75 -3.299 6.217 -5.298 1.00 1.64 N ATOM 0 H HIS A 75 -0.484 4.825 -6.624 1.00 0.72 H new ATOM 0 HA HIS A 75 -0.174 4.966 -9.528 1.00 0.98 H new ATOM 0 HB2 HIS A 75 -2.044 6.629 -9.363 1.00 1.16 H new ATOM 0 HB3 HIS A 75 -2.422 4.963 -8.972 1.00 1.16 H new ATOM 0 HD2 HIS A 75 -3.369 4.437 -6.589 1.00 1.43 H new ATOM 0 HE1 HIS A 75 -2.754 8.240 -4.754 1.00 1.35 H new ATOM 0 HE2 HIS A 75 -3.790 5.903 -4.461 1.00 1.64 H new ATOM 1164 N SER A 76 0.885 7.313 -7.479 1.00 0.62 N ATOM 1165 CA SER A 76 1.664 8.544 -7.278 1.00 0.71 C ATOM 1166 C SER A 76 2.001 9.310 -8.550 1.00 0.87 C ATOM 1167 O SER A 76 2.827 8.886 -9.349 1.00 1.07 O ATOM 1168 CB SER A 76 2.940 8.255 -6.489 1.00 0.71 C ATOM 1169 OG SER A 76 2.648 8.350 -5.111 1.00 1.15 O ATOM 0 H SER A 76 0.634 6.885 -6.588 1.00 0.62 H new ATOM 0 HA SER A 76 1.005 9.199 -6.708 1.00 0.71 H new ATOM 0 HB2 SER A 76 3.316 7.260 -6.728 1.00 0.71 H new ATOM 0 HB3 SER A 76 3.722 8.965 -6.760 1.00 0.71 H new ATOM 0 HG SER A 76 3.448 8.642 -4.626 1.00 1.15 H new ATOM 1175 N THR A 77 1.398 10.493 -8.675 1.00 0.95 N ATOM 1176 CA THR A 77 1.592 11.430 -9.767 1.00 1.20 C ATOM 1177 C THR A 77 3.065 11.571 -10.129 1.00 1.24 C ATOM 1178 O THR A 77 3.418 11.544 -11.308 1.00 1.36 O ATOM 1179 CB THR A 77 0.989 12.774 -9.347 1.00 1.37 C ATOM 1180 OG1 THR A 77 1.246 12.994 -7.971 1.00 1.33 O ATOM 1181 CG2 THR A 77 -0.527 12.758 -9.541 1.00 1.44 C ATOM 0 H THR A 77 0.731 10.834 -7.982 1.00 0.95 H new ATOM 0 HA THR A 77 1.093 11.061 -10.663 1.00 1.20 H new ATOM 0 HB THR A 77 1.436 13.559 -9.958 1.00 1.37 H new ATOM 0 HG1 THR A 77 0.863 13.854 -7.700 1.00 1.33 H new ATOM 0 HG21 THR A 77 -0.943 13.719 -9.239 1.00 1.44 H new ATOM 0 HG22 THR A 77 -0.758 12.577 -10.591 1.00 1.44 H new ATOM 0 HG23 THR A 77 -0.963 11.966 -8.932 1.00 1.44 H new ATOM 1189 N ASP A 78 3.940 11.690 -9.129 1.00 1.18 N ATOM 1190 CA ASP A 78 5.349 11.526 -9.447 1.00 1.13 C ATOM 1191 C ASP A 78 5.630 10.050 -9.685 1.00 1.06 C ATOM 1192 O ASP A 78 5.758 9.260 -8.749 1.00 1.08 O ATOM 1193 CB ASP A 78 6.305 12.096 -8.399 1.00 1.20 C ATOM 1194 CG ASP A 78 7.743 11.972 -8.924 1.00 1.24 C ATOM 1195 OD1 ASP A 78 7.898 11.626 -10.124 1.00 1.71 O ATOM 1196 OD2 ASP A 78 8.684 12.183 -8.135 1.00 2.33 O ATOM 0 H ASP A 78 3.715 11.887 -8.154 1.00 1.18 H new ATOM 0 HA ASP A 78 5.541 12.110 -10.347 1.00 1.13 H new ATOM 0 HB2 ASP A 78 6.065 13.140 -8.197 1.00 1.20 H new ATOM 0 HB3 ASP A 78 6.199 11.557 -7.458 1.00 1.20 H new ATOM 1201 N HIS A 79 5.803 9.701 -10.959 1.00 1.03 N ATOM 1202 CA HIS A 79 6.271 8.395 -11.396 1.00 1.03 C ATOM 1203 C HIS A 79 7.385 7.839 -10.505 1.00 0.94 C ATOM 1204 O HIS A 79 7.420 6.641 -10.235 1.00 0.86 O ATOM 1205 CB HIS A 79 6.708 8.463 -12.866 1.00 1.24 C ATOM 1206 CG HIS A 79 7.986 9.235 -13.117 1.00 2.71 C ATOM 1207 ND1 HIS A 79 8.335 10.465 -12.577 1.00 4.09 N ATOM 1208 CD2 HIS A 79 9.027 8.810 -13.897 1.00 3.73 C ATOM 1209 CE1 HIS A 79 9.569 10.767 -13.013 1.00 5.28 C ATOM 1210 NE2 HIS A 79 10.007 9.782 -13.824 1.00 5.11 N ATOM 0 H HIS A 79 5.615 10.339 -11.733 1.00 1.03 H new ATOM 0 HA HIS A 79 5.439 7.697 -11.305 1.00 1.03 H new ATOM 0 HB2 HIS A 79 6.836 7.447 -13.239 1.00 1.24 H new ATOM 0 HB3 HIS A 79 5.906 8.918 -13.447 1.00 1.24 H new ATOM 0 HD1 HIS A 79 7.758 11.037 -11.960 1.00 4.09 H new ATOM 0 HD2 HIS A 79 9.074 7.891 -14.462 1.00 3.73 H new ATOM 0 HE1 HIS A 79 10.123 11.658 -12.755 1.00 5.28 H new ATOM 1219 N ALA A 80 8.306 8.691 -10.055 1.00 0.99 N ATOM 1220 CA ALA A 80 9.432 8.266 -9.248 1.00 0.97 C ATOM 1221 C ALA A 80 8.956 7.634 -7.949 1.00 0.87 C ATOM 1222 O ALA A 80 9.485 6.600 -7.564 1.00 0.89 O ATOM 1223 CB ALA A 80 10.327 9.451 -8.927 1.00 1.08 C ATOM 0 H ALA A 80 8.286 9.693 -10.244 1.00 0.99 H new ATOM 0 HA ALA A 80 9.995 7.527 -9.819 1.00 0.97 H new ATOM 0 HB1 ALA A 80 11.169 9.117 -8.320 1.00 1.08 H new ATOM 0 HB2 ALA A 80 10.698 9.888 -9.854 1.00 1.08 H new ATOM 0 HB3 ALA A 80 9.757 10.199 -8.376 1.00 1.08 H new ATOM 1229 N GLU A 81 7.979 8.241 -7.268 1.00 0.80 N ATOM 1230 CA GLU A 81 7.415 7.699 -6.036 1.00 0.72 C ATOM 1231 C GLU A 81 6.978 6.259 -6.239 1.00 0.63 C ATOM 1232 O GLU A 81 7.183 5.402 -5.378 1.00 0.56 O ATOM 1233 CB GLU A 81 6.262 8.565 -5.513 1.00 0.73 C ATOM 1234 CG GLU A 81 6.653 9.287 -4.224 1.00 0.88 C ATOM 1235 CD GLU A 81 7.695 10.374 -4.481 1.00 2.42 C ATOM 1236 OE1 GLU A 81 8.871 10.000 -4.700 1.00 3.89 O ATOM 1237 OE2 GLU A 81 7.308 11.560 -4.448 1.00 3.17 O ATOM 0 H GLU A 81 7.559 9.124 -7.559 1.00 0.80 H new ATOM 0 HA GLU A 81 8.195 7.714 -5.275 1.00 0.72 H new ATOM 0 HB2 GLU A 81 5.980 9.296 -6.271 1.00 0.73 H new ATOM 0 HB3 GLU A 81 5.388 7.940 -5.332 1.00 0.73 H new ATOM 0 HG2 GLU A 81 5.766 9.732 -3.772 1.00 0.88 H new ATOM 0 HG3 GLU A 81 7.048 8.566 -3.508 1.00 0.88 H new ATOM 1244 N ARG A 82 6.414 5.977 -7.408 1.00 0.65 N ATOM 1245 CA ARG A 82 5.968 4.626 -7.695 1.00 0.60 C ATOM 1246 C ARG A 82 7.181 3.714 -7.735 1.00 0.62 C ATOM 1247 O ARG A 82 7.171 2.660 -7.110 1.00 0.53 O ATOM 1248 CB ARG A 82 5.226 4.567 -9.028 1.00 0.65 C ATOM 1249 CG ARG A 82 4.023 5.507 -9.029 1.00 0.72 C ATOM 1250 CD ARG A 82 3.656 5.901 -10.455 1.00 0.85 C ATOM 1251 NE ARG A 82 2.539 5.116 -10.987 1.00 0.90 N ATOM 1252 CZ ARG A 82 2.615 3.916 -11.574 1.00 1.78 C ATOM 1253 NH1 ARG A 82 3.802 3.346 -11.789 1.00 3.30 N ATOM 1254 NH2 ARG A 82 1.504 3.286 -11.957 1.00 1.74 N ATOM 0 H ARG A 82 6.258 6.653 -8.156 1.00 0.65 H new ATOM 0 HA ARG A 82 5.279 4.302 -6.915 1.00 0.60 H new ATOM 0 HB2 ARG A 82 5.904 4.838 -9.837 1.00 0.65 H new ATOM 0 HB3 ARG A 82 4.894 3.546 -9.218 1.00 0.65 H new ATOM 0 HG2 ARG A 82 3.173 5.021 -8.549 1.00 0.72 H new ATOM 0 HG3 ARG A 82 4.250 6.399 -8.446 1.00 0.72 H new ATOM 0 HD2 ARG A 82 3.396 6.959 -10.480 1.00 0.85 H new ATOM 0 HD3 ARG A 82 4.526 5.771 -11.099 1.00 0.85 H new ATOM 0 HE ARG A 82 1.609 5.526 -10.901 1.00 0.90 H new ATOM 0 HH11 ARG A 82 4.657 3.825 -11.506 1.00 3.30 H new ATOM 0 HH12 ARG A 82 3.855 2.431 -12.237 1.00 3.30 H new ATOM 0 HH21 ARG A 82 0.593 3.719 -11.803 1.00 1.74 H new ATOM 0 HH22 ARG A 82 1.565 2.371 -12.404 1.00 1.74 H new ATOM 1268 N LEU A 83 8.228 4.109 -8.463 1.00 0.77 N ATOM 1269 CA LEU A 83 9.471 3.355 -8.502 1.00 0.83 C ATOM 1270 C LEU A 83 10.151 3.271 -7.142 1.00 0.76 C ATOM 1271 O LEU A 83 10.896 2.322 -6.926 1.00 0.75 O ATOM 1272 CB LEU A 83 10.464 3.908 -9.530 1.00 1.05 C ATOM 1273 CG LEU A 83 10.181 3.495 -10.980 1.00 1.19 C ATOM 1274 CD1 LEU A 83 9.708 2.047 -11.123 1.00 1.15 C ATOM 1275 CD2 LEU A 83 9.157 4.413 -11.648 1.00 1.24 C ATOM 0 H LEU A 83 8.233 4.953 -9.035 1.00 0.77 H new ATOM 0 HA LEU A 83 9.179 2.350 -8.806 1.00 0.83 H new ATOM 0 HB2 LEU A 83 10.461 4.996 -9.469 1.00 1.05 H new ATOM 0 HB3 LEU A 83 11.467 3.577 -9.261 1.00 1.05 H new ATOM 0 HG LEU A 83 11.144 3.588 -11.483 1.00 1.19 H new ATOM 0 HD11 LEU A 83 9.527 1.825 -12.175 1.00 1.15 H new ATOM 0 HD12 LEU A 83 10.474 1.374 -10.737 1.00 1.15 H new ATOM 0 HD13 LEU A 83 8.785 1.908 -10.559 1.00 1.15 H new ATOM 0 HD21 LEU A 83 8.987 4.084 -12.673 1.00 1.24 H new ATOM 0 HD22 LEU A 83 8.219 4.375 -11.095 1.00 1.24 H new ATOM 0 HD23 LEU A 83 9.534 5.436 -11.653 1.00 1.24 H new ATOM 1287 N LYS A 84 9.939 4.211 -6.219 1.00 0.73 N ATOM 1288 CA LYS A 84 10.494 4.057 -4.879 1.00 0.72 C ATOM 1289 C LYS A 84 9.828 2.858 -4.228 1.00 0.63 C ATOM 1290 O LYS A 84 10.510 2.023 -3.642 1.00 0.67 O ATOM 1291 CB LYS A 84 10.351 5.341 -4.051 1.00 0.72 C ATOM 1292 CG LYS A 84 11.483 6.337 -4.374 1.00 0.77 C ATOM 1293 CD LYS A 84 10.921 7.734 -4.639 1.00 1.34 C ATOM 1294 CE LYS A 84 11.982 8.752 -5.070 1.00 1.20 C ATOM 1295 NZ LYS A 84 11.342 10.035 -5.438 1.00 1.45 N ATOM 0 H LYS A 84 9.401 5.064 -6.371 1.00 0.73 H new ATOM 0 HA LYS A 84 11.568 3.877 -4.937 1.00 0.72 H new ATOM 0 HB2 LYS A 84 9.386 5.804 -4.255 1.00 0.72 H new ATOM 0 HB3 LYS A 84 10.369 5.097 -2.989 1.00 0.72 H new ATOM 0 HG2 LYS A 84 12.187 6.376 -3.543 1.00 0.77 H new ATOM 0 HG3 LYS A 84 12.038 5.992 -5.246 1.00 0.77 H new ATOM 0 HD2 LYS A 84 10.157 7.668 -5.414 1.00 1.34 H new ATOM 0 HD3 LYS A 84 10.429 8.095 -3.736 1.00 1.34 H new ATOM 0 HE2 LYS A 84 12.693 8.912 -4.260 1.00 1.20 H new ATOM 0 HE3 LYS A 84 12.546 8.363 -5.917 1.00 1.20 H new ATOM 0 HZ1 LYS A 84 11.928 10.825 -5.099 1.00 1.45 H new ATOM 0 HZ2 LYS A 84 11.248 10.092 -6.472 1.00 1.45 H new ATOM 0 HZ3 LYS A 84 10.400 10.091 -5.002 1.00 1.45 H new ATOM 1309 N VAL A 85 8.510 2.732 -4.362 1.00 0.51 N ATOM 1310 CA VAL A 85 7.835 1.539 -3.883 1.00 0.41 C ATOM 1311 C VAL A 85 8.307 0.301 -4.633 1.00 0.42 C ATOM 1312 O VAL A 85 8.848 -0.575 -3.981 1.00 0.50 O ATOM 1313 CB VAL A 85 6.318 1.742 -3.844 1.00 0.42 C ATOM 1314 CG1 VAL A 85 5.554 0.477 -3.435 1.00 0.41 C ATOM 1315 CG2 VAL A 85 6.109 2.807 -2.773 1.00 0.51 C ATOM 0 H VAL A 85 7.902 3.430 -4.791 1.00 0.51 H new ATOM 0 HA VAL A 85 8.116 1.355 -2.846 1.00 0.41 H new ATOM 0 HB VAL A 85 5.946 2.013 -4.832 1.00 0.42 H new ATOM 0 HG11 VAL A 85 4.484 0.685 -3.426 1.00 0.41 H new ATOM 0 HG12 VAL A 85 5.763 -0.321 -4.148 1.00 0.41 H new ATOM 0 HG13 VAL A 85 5.872 0.166 -2.440 1.00 0.41 H new ATOM 0 HG21 VAL A 85 5.044 3.019 -2.674 1.00 0.51 H new ATOM 0 HG22 VAL A 85 6.497 2.446 -1.821 1.00 0.51 H new ATOM 0 HG23 VAL A 85 6.636 3.718 -3.058 1.00 0.51 H new ATOM 1325 N GLN A 86 8.160 0.190 -5.955 1.00 0.42 N ATOM 1326 CA GLN A 86 8.561 -1.025 -6.664 1.00 0.47 C ATOM 1327 C GLN A 86 9.979 -1.456 -6.295 1.00 0.55 C ATOM 1328 O GLN A 86 10.206 -2.613 -5.960 1.00 0.59 O ATOM 1329 CB GLN A 86 8.476 -0.864 -8.191 1.00 0.62 C ATOM 1330 CG GLN A 86 7.074 -1.152 -8.737 1.00 0.88 C ATOM 1331 CD GLN A 86 7.067 -1.538 -10.215 1.00 1.35 C ATOM 1332 OE1 GLN A 86 8.102 -1.753 -10.832 1.00 1.65 O ATOM 1333 NE2 GLN A 86 5.890 -1.657 -10.813 1.00 2.34 N ATOM 0 H GLN A 86 7.770 0.920 -6.551 1.00 0.42 H new ATOM 0 HA GLN A 86 7.855 -1.794 -6.350 1.00 0.47 H new ATOM 0 HB2 GLN A 86 8.766 0.151 -8.462 1.00 0.62 H new ATOM 0 HB3 GLN A 86 9.191 -1.537 -8.664 1.00 0.62 H new ATOM 0 HG2 GLN A 86 6.624 -1.957 -8.156 1.00 0.88 H new ATOM 0 HG3 GLN A 86 6.449 -0.270 -8.596 1.00 0.88 H new ATOM 0 HE21 GLN A 86 5.032 -1.476 -10.291 1.00 2.34 H new ATOM 0 HE22 GLN A 86 5.842 -1.930 -11.795 1.00 2.34 H new ATOM 1342 N LYS A 87 10.951 -0.549 -6.370 1.00 0.60 N ATOM 1343 CA LYS A 87 12.336 -0.919 -6.123 1.00 0.64 C ATOM 1344 C LYS A 87 12.533 -1.363 -4.671 1.00 0.63 C ATOM 1345 O LYS A 87 13.308 -2.279 -4.421 1.00 0.73 O ATOM 1346 CB LYS A 87 13.282 0.215 -6.550 1.00 0.74 C ATOM 1347 CG LYS A 87 13.431 1.291 -5.465 1.00 1.66 C ATOM 1348 CD LYS A 87 14.172 2.544 -5.943 1.00 1.70 C ATOM 1349 CE LYS A 87 15.663 2.496 -5.594 1.00 2.42 C ATOM 1350 NZ LYS A 87 16.353 1.333 -6.191 1.00 2.13 N ATOM 0 H LYS A 87 10.805 0.435 -6.597 1.00 0.60 H new ATOM 0 HA LYS A 87 12.592 -1.782 -6.738 1.00 0.64 H new ATOM 0 HB2 LYS A 87 14.262 -0.201 -6.783 1.00 0.74 H new ATOM 0 HB3 LYS A 87 12.906 0.674 -7.464 1.00 0.74 H new ATOM 0 HG2 LYS A 87 12.441 1.577 -5.110 1.00 1.66 H new ATOM 0 HG3 LYS A 87 13.964 0.866 -4.614 1.00 1.66 H new ATOM 0 HD2 LYS A 87 14.055 2.645 -7.022 1.00 1.70 H new ATOM 0 HD3 LYS A 87 13.722 3.427 -5.490 1.00 1.70 H new ATOM 0 HE2 LYS A 87 16.142 3.413 -5.938 1.00 2.42 H new ATOM 0 HE3 LYS A 87 15.777 2.464 -4.510 1.00 2.42 H new ATOM 0 HZ1 LYS A 87 17.380 1.438 -6.068 1.00 2.13 H new ATOM 0 HZ2 LYS A 87 16.035 0.462 -5.721 1.00 2.13 H new ATOM 0 HZ3 LYS A 87 16.130 1.280 -7.205 1.00 2.13 H new ATOM 1364 N ASN A 88 11.856 -0.715 -3.717 1.00 0.56 N ATOM 1365 CA ASN A 88 11.970 -1.061 -2.303 1.00 0.57 C ATOM 1366 C ASN A 88 11.010 -2.195 -1.933 1.00 0.58 C ATOM 1367 O ASN A 88 11.017 -2.656 -0.796 1.00 0.94 O ATOM 1368 CB ASN A 88 11.674 0.165 -1.425 1.00 0.59 C ATOM 1369 CG ASN A 88 12.705 1.281 -1.579 1.00 0.66 C ATOM 1370 OD1 ASN A 88 13.767 1.105 -2.168 1.00 1.13 O ATOM 1371 ND2 ASN A 88 12.412 2.466 -1.057 1.00 0.96 N ATOM 0 H ASN A 88 11.218 0.059 -3.905 1.00 0.56 H new ATOM 0 HA ASN A 88 12.992 -1.396 -2.126 1.00 0.57 H new ATOM 0 HB2 ASN A 88 10.687 0.554 -1.677 1.00 0.59 H new ATOM 0 HB3 ASN A 88 11.637 -0.145 -0.381 1.00 0.59 H new ATOM 0 HD21 ASN A 88 13.072 3.239 -1.144 1.00 0.96 H new ATOM 0 HD22 ASN A 88 11.527 2.604 -0.569 1.00 0.96 H new ATOM 1378 N ALA A 89 10.151 -2.617 -2.863 1.00 0.34 N ATOM 1379 CA ALA A 89 9.099 -3.585 -2.643 1.00 0.29 C ATOM 1380 C ALA A 89 8.665 -4.179 -3.982 1.00 0.31 C ATOM 1381 O ALA A 89 7.576 -3.867 -4.476 1.00 0.35 O ATOM 1382 CB ALA A 89 7.914 -2.895 -1.962 1.00 0.31 C ATOM 0 H ALA A 89 10.178 -2.275 -3.823 1.00 0.34 H new ATOM 0 HA ALA A 89 9.462 -4.388 -2.002 1.00 0.29 H new ATOM 0 HB1 ALA A 89 7.118 -3.620 -1.794 1.00 0.31 H new ATOM 0 HB2 ALA A 89 8.235 -2.480 -1.006 1.00 0.31 H new ATOM 0 HB3 ALA A 89 7.544 -2.092 -2.600 1.00 0.31 H new ATOM 1388 N PRO A 90 9.487 -5.064 -4.567 1.00 0.41 N ATOM 1389 CA PRO A 90 9.263 -5.647 -5.885 1.00 0.54 C ATOM 1390 C PRO A 90 8.286 -6.829 -5.804 1.00 0.74 C ATOM 1391 O PRO A 90 8.565 -7.924 -6.284 1.00 1.65 O ATOM 1392 CB PRO A 90 10.666 -6.057 -6.349 1.00 0.70 C ATOM 1393 CG PRO A 90 11.358 -6.445 -5.045 1.00 0.64 C ATOM 1394 CD PRO A 90 10.807 -5.411 -4.066 1.00 0.49 C ATOM 0 HA PRO A 90 8.797 -4.959 -6.590 1.00 0.54 H new ATOM 0 HB2 PRO A 90 10.632 -6.890 -7.051 1.00 0.70 H new ATOM 0 HB3 PRO A 90 11.181 -5.238 -6.851 1.00 0.70 H new ATOM 0 HG2 PRO A 90 11.114 -7.463 -4.742 1.00 0.64 H new ATOM 0 HG3 PRO A 90 12.443 -6.389 -5.128 1.00 0.64 H new ATOM 0 HD2 PRO A 90 10.749 -5.819 -3.057 1.00 0.49 H new ATOM 0 HD3 PRO A 90 11.452 -4.533 -4.019 1.00 0.49 H new ATOM 1402 N LYS A 91 7.138 -6.607 -5.161 1.00 0.59 N ATOM 1403 CA LYS A 91 6.113 -7.586 -4.850 1.00 0.61 C ATOM 1404 C LYS A 91 4.872 -6.841 -4.357 1.00 0.61 C ATOM 1405 O LYS A 91 3.828 -6.920 -4.994 1.00 0.83 O ATOM 1406 CB LYS A 91 6.664 -8.637 -3.865 1.00 0.63 C ATOM 1407 CG LYS A 91 7.471 -8.063 -2.683 1.00 1.09 C ATOM 1408 CD LYS A 91 8.557 -9.030 -2.184 1.00 1.20 C ATOM 1409 CE LYS A 91 8.011 -10.061 -1.177 1.00 1.77 C ATOM 1410 NZ LYS A 91 8.835 -10.214 0.047 1.00 2.31 N ATOM 0 H LYS A 91 6.891 -5.676 -4.825 1.00 0.59 H new ATOM 0 HA LYS A 91 5.815 -8.153 -5.732 1.00 0.61 H new ATOM 0 HB2 LYS A 91 5.829 -9.214 -3.469 1.00 0.63 H new ATOM 0 HB3 LYS A 91 7.299 -9.331 -4.416 1.00 0.63 H new ATOM 0 HG2 LYS A 91 7.936 -7.125 -2.987 1.00 1.09 H new ATOM 0 HG3 LYS A 91 6.792 -7.831 -1.863 1.00 1.09 H new ATOM 0 HD2 LYS A 91 8.992 -9.553 -3.035 1.00 1.20 H new ATOM 0 HD3 LYS A 91 9.360 -8.460 -1.716 1.00 1.20 H new ATOM 0 HE2 LYS A 91 7.002 -9.769 -0.887 1.00 1.77 H new ATOM 0 HE3 LYS A 91 7.933 -11.029 -1.672 1.00 1.77 H new ATOM 0 HZ1 LYS A 91 8.220 -10.448 0.852 1.00 2.31 H new ATOM 0 HZ2 LYS A 91 9.527 -10.978 -0.094 1.00 2.31 H new ATOM 0 HZ3 LYS A 91 9.337 -9.324 0.241 1.00 2.31 H new ATOM 1424 N THR A 92 4.983 -6.036 -3.296 1.00 0.47 N ATOM 1425 CA THR A 92 3.879 -5.240 -2.758 1.00 0.44 C ATOM 1426 C THR A 92 3.170 -4.431 -3.838 1.00 0.43 C ATOM 1427 O THR A 92 1.946 -4.403 -3.898 1.00 0.48 O ATOM 1428 CB THR A 92 4.417 -4.294 -1.682 1.00 0.35 C ATOM 1429 OG1 THR A 92 5.341 -5.014 -0.906 1.00 0.44 O ATOM 1430 CG2 THR A 92 3.316 -3.750 -0.771 1.00 0.37 C ATOM 0 H THR A 92 5.855 -5.918 -2.780 1.00 0.47 H new ATOM 0 HA THR A 92 3.149 -5.929 -2.333 1.00 0.44 H new ATOM 0 HB THR A 92 4.875 -3.436 -2.175 1.00 0.35 H new ATOM 0 HG1 THR A 92 5.322 -4.683 0.016 1.00 0.44 H new ATOM 0 HG21 THR A 92 3.755 -3.085 -0.027 1.00 0.37 H new ATOM 0 HG22 THR A 92 2.590 -3.198 -1.368 1.00 0.37 H new ATOM 0 HG23 THR A 92 2.818 -4.579 -0.268 1.00 0.37 H new ATOM 1438 N PHE A 93 3.928 -3.768 -4.710 1.00 0.41 N ATOM 1439 CA PHE A 93 3.315 -2.991 -5.782 1.00 0.49 C ATOM 1440 C PHE A 93 2.421 -3.865 -6.632 1.00 0.62 C ATOM 1441 O PHE A 93 1.267 -3.541 -6.905 1.00 0.66 O ATOM 1442 CB PHE A 93 4.413 -2.398 -6.657 1.00 0.52 C ATOM 1443 CG PHE A 93 3.955 -1.263 -7.547 1.00 0.70 C ATOM 1444 CD1 PHE A 93 3.250 -1.530 -8.736 1.00 1.79 C ATOM 1445 CD2 PHE A 93 4.252 0.063 -7.190 1.00 2.41 C ATOM 1446 CE1 PHE A 93 2.861 -0.471 -9.575 1.00 1.79 C ATOM 1447 CE2 PHE A 93 3.878 1.117 -8.035 1.00 2.57 C ATOM 1448 CZ PHE A 93 3.185 0.851 -9.228 1.00 1.14 C ATOM 0 H PHE A 93 4.948 -3.753 -4.696 1.00 0.41 H new ATOM 0 HA PHE A 93 2.711 -2.198 -5.341 1.00 0.49 H new ATOM 0 HB2 PHE A 93 5.218 -2.039 -6.016 1.00 0.52 H new ATOM 0 HB3 PHE A 93 4.830 -3.188 -7.281 1.00 0.52 H new ATOM 0 HD1 PHE A 93 3.008 -2.548 -9.004 1.00 1.79 H new ATOM 0 HD2 PHE A 93 4.769 0.270 -6.264 1.00 2.41 H new ATOM 0 HE1 PHE A 93 2.314 -0.673 -10.484 1.00 1.79 H new ATOM 0 HE2 PHE A 93 4.123 2.135 -7.769 1.00 2.57 H new ATOM 0 HZ PHE A 93 2.901 1.664 -9.879 1.00 1.14 H new ATOM 1458 N GLN A 94 2.997 -4.981 -7.058 1.00 0.71 N ATOM 1459 CA GLN A 94 2.305 -5.927 -7.896 1.00 0.86 C ATOM 1460 C GLN A 94 1.062 -6.454 -7.175 1.00 0.77 C ATOM 1461 O GLN A 94 0.086 -6.808 -7.821 1.00 0.79 O ATOM 1462 CB GLN A 94 3.269 -7.050 -8.296 1.00 1.04 C ATOM 1463 CG GLN A 94 2.884 -7.641 -9.653 1.00 1.58 C ATOM 1464 CD GLN A 94 3.893 -8.697 -10.103 1.00 1.85 C ATOM 1465 OE1 GLN A 94 4.498 -9.383 -9.291 1.00 1.50 O ATOM 1466 NE2 GLN A 94 4.112 -8.837 -11.405 1.00 2.83 N ATOM 0 H GLN A 94 3.954 -5.248 -6.828 1.00 0.71 H new ATOM 0 HA GLN A 94 1.962 -5.442 -8.810 1.00 0.86 H new ATOM 0 HB2 GLN A 94 4.287 -6.663 -8.339 1.00 1.04 H new ATOM 0 HB3 GLN A 94 3.257 -7.833 -7.537 1.00 1.04 H new ATOM 0 HG2 GLN A 94 1.891 -8.087 -9.590 1.00 1.58 H new ATOM 0 HG3 GLN A 94 2.830 -6.846 -10.397 1.00 1.58 H new ATOM 0 HE21 GLN A 94 3.602 -8.259 -12.073 1.00 2.83 H new ATOM 0 HE22 GLN A 94 4.791 -9.522 -11.737 1.00 2.83 H new ATOM 1475 N PHE A 95 1.087 -6.488 -5.838 1.00 0.70 N ATOM 1476 CA PHE A 95 0.010 -7.002 -5.011 1.00 0.66 C ATOM 1477 C PHE A 95 -1.229 -6.124 -5.154 1.00 0.57 C ATOM 1478 O PHE A 95 -2.308 -6.614 -5.476 1.00 0.59 O ATOM 1479 CB PHE A 95 0.483 -7.075 -3.552 1.00 0.66 C ATOM 1480 CG PHE A 95 -0.364 -7.945 -2.657 1.00 0.77 C ATOM 1481 CD1 PHE A 95 -1.689 -7.575 -2.365 1.00 0.74 C ATOM 1482 CD2 PHE A 95 0.184 -9.108 -2.087 1.00 1.02 C ATOM 1483 CE1 PHE A 95 -2.471 -8.381 -1.525 1.00 0.89 C ATOM 1484 CE2 PHE A 95 -0.586 -9.892 -1.214 1.00 1.17 C ATOM 1485 CZ PHE A 95 -1.914 -9.529 -0.938 1.00 1.08 C ATOM 0 H PHE A 95 1.881 -6.148 -5.295 1.00 0.70 H new ATOM 0 HA PHE A 95 -0.260 -8.006 -5.338 1.00 0.66 H new ATOM 0 HB2 PHE A 95 1.507 -7.448 -3.535 1.00 0.66 H new ATOM 0 HB3 PHE A 95 0.504 -6.066 -3.140 1.00 0.66 H new ATOM 0 HD1 PHE A 95 -2.104 -6.671 -2.787 1.00 0.74 H new ATOM 0 HD2 PHE A 95 1.198 -9.398 -2.321 1.00 1.02 H new ATOM 0 HE1 PHE A 95 -3.500 -8.119 -1.330 1.00 0.89 H new ATOM 0 HE2 PHE A 95 -0.158 -10.772 -0.756 1.00 1.17 H new ATOM 0 HZ PHE A 95 -2.510 -10.135 -0.272 1.00 1.08 H new ATOM 1495 N ILE A 96 -1.100 -4.820 -4.895 1.00 0.52 N ATOM 1496 CA ILE A 96 -2.210 -3.891 -5.081 1.00 0.54 C ATOM 1497 C ILE A 96 -2.678 -4.001 -6.529 1.00 0.58 C ATOM 1498 O ILE A 96 -3.876 -4.075 -6.787 1.00 0.63 O ATOM 1499 CB ILE A 96 -1.804 -2.450 -4.715 1.00 0.57 C ATOM 1500 CG1 ILE A 96 -1.699 -2.235 -3.195 1.00 0.74 C ATOM 1501 CG2 ILE A 96 -2.856 -1.440 -5.163 1.00 0.64 C ATOM 1502 CD1 ILE A 96 -0.393 -2.751 -2.622 1.00 0.83 C ATOM 0 H ILE A 96 -0.240 -4.388 -4.557 1.00 0.52 H new ATOM 0 HA ILE A 96 -3.031 -4.150 -4.412 1.00 0.54 H new ATOM 0 HB ILE A 96 -0.844 -2.305 -5.211 1.00 0.57 H new ATOM 0 HG12 ILE A 96 -1.793 -1.172 -2.975 1.00 0.74 H new ATOM 0 HG13 ILE A 96 -2.531 -2.737 -2.702 1.00 0.74 H new ATOM 0 HG21 ILE A 96 -2.536 -0.435 -4.888 1.00 0.64 H new ATOM 0 HG22 ILE A 96 -2.979 -1.499 -6.244 1.00 0.64 H new ATOM 0 HG23 ILE A 96 -3.806 -1.664 -4.677 1.00 0.64 H new ATOM 0 HD11 ILE A 96 -0.372 -2.574 -1.547 1.00 0.83 H new ATOM 0 HD12 ILE A 96 -0.308 -3.820 -2.815 1.00 0.83 H new ATOM 0 HD13 ILE A 96 0.441 -2.230 -3.092 1.00 0.83 H new ATOM 1514 N ASN A 97 -1.728 -4.021 -7.466 1.00 0.65 N ATOM 1515 CA ASN A 97 -2.045 -4.099 -8.884 1.00 0.73 C ATOM 1516 C ASN A 97 -2.870 -5.353 -9.221 1.00 0.74 C ATOM 1517 O ASN A 97 -3.691 -5.316 -10.133 1.00 0.82 O ATOM 1518 CB ASN A 97 -0.749 -4.038 -9.700 1.00 0.84 C ATOM 1519 CG ASN A 97 -1.003 -3.505 -11.102 1.00 1.00 C ATOM 1520 OD1 ASN A 97 -1.102 -2.300 -11.297 1.00 1.62 O ATOM 1521 ND2 ASN A 97 -1.071 -4.370 -12.103 1.00 1.37 N ATOM 0 H ASN A 97 -0.729 -3.984 -7.262 1.00 0.65 H new ATOM 0 HA ASN A 97 -2.669 -3.245 -9.148 1.00 0.73 H new ATOM 0 HB2 ASN A 97 -0.026 -3.400 -9.191 1.00 0.84 H new ATOM 0 HB3 ASN A 97 -0.308 -5.033 -9.761 1.00 0.84 H new ATOM 0 HD21 ASN A 97 -1.208 -4.036 -13.057 1.00 1.37 H new ATOM 0 HD22 ASN A 97 -0.986 -5.370 -11.920 1.00 1.37 H new ATOM 1528 N ASP A 98 -2.641 -6.461 -8.507 1.00 0.70 N ATOM 1529 CA ASP A 98 -3.352 -7.731 -8.668 1.00 0.72 C ATOM 1530 C ASP A 98 -4.775 -7.620 -8.154 1.00 0.64 C ATOM 1531 O ASP A 98 -5.715 -8.121 -8.768 1.00 0.73 O ATOM 1532 CB ASP A 98 -2.660 -8.834 -7.857 1.00 0.77 C ATOM 1533 CG ASP A 98 -3.143 -10.231 -8.241 1.00 0.96 C ATOM 1534 OD1 ASP A 98 -3.104 -10.528 -9.454 1.00 1.97 O ATOM 1535 OD2 ASP A 98 -3.497 -10.996 -7.312 1.00 1.90 O ATOM 0 H ASP A 98 -1.930 -6.498 -7.776 1.00 0.70 H new ATOM 0 HA ASP A 98 -3.351 -7.972 -9.731 1.00 0.72 H new ATOM 0 HB2 ASP A 98 -1.582 -8.771 -8.009 1.00 0.77 H new ATOM 0 HB3 ASP A 98 -2.842 -8.669 -6.795 1.00 0.77 H new