USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 337 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 24 TYR OH : rot 172:sc= 1.26 USER MOD Set 1.2: A 33 LYS NZ :NH3+ -166:sc= -0.0254 (180deg=-0.291) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.43) USER MOD Single : A 10 SER OG : rot 28:sc= 0.164 USER MOD Single : A 19 SER OG : rot -32:sc= 0.141 USER MOD Single : A 21 THR OG1 : rot 170:sc= 0.542 USER MOD Single : A 22 ASN : amide:sc= 0.86 K(o=0.86,f=-4.4!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot -56:sc= 0.0336 USER MOD Single : A 27 LYS NZ :NH3+ -138:sc= -2.04! (180deg=-4.26!) USER MOD Single : A 29 THR OG1 : rot -43:sc= 0.351 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -63:sc= 0.682 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.08 K(o=-1.1,f=-2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc=-0.00669 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -116:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 44 N ASP A 4 12.136 -4.963 4.701 1.00 1.13 N ATOM 45 CA ASP A 4 11.235 -5.559 5.673 1.00 1.09 C ATOM 46 C ASP A 4 9.946 -5.974 4.978 1.00 0.93 C ATOM 47 O ASP A 4 9.838 -5.897 3.753 1.00 1.22 O ATOM 48 CB ASP A 4 10.936 -4.545 6.782 1.00 1.25 C ATOM 49 CG ASP A 4 10.130 -5.101 7.938 1.00 1.14 C ATOM 50 OD1 ASP A 4 10.683 -5.867 8.743 1.00 1.28 O ATOM 51 OD2 ASP A 4 8.928 -4.782 8.028 1.00 1.31 O ATOM 0 HA ASP A 4 11.700 -6.440 6.116 1.00 1.09 H new ATOM 0 HB2 ASP A 4 11.879 -4.157 7.166 1.00 1.25 H new ATOM 0 HB3 ASP A 4 10.396 -3.702 6.351 1.00 1.25 H new ATOM 56 N TYR A 5 8.972 -6.391 5.749 1.00 0.75 N ATOM 57 CA TYR A 5 7.676 -6.735 5.203 1.00 0.60 C ATOM 58 C TYR A 5 6.782 -5.509 5.148 1.00 0.61 C ATOM 59 O TYR A 5 5.778 -5.499 4.451 1.00 0.64 O ATOM 60 CB TYR A 5 7.018 -7.859 5.994 1.00 0.61 C ATOM 61 CG TYR A 5 7.557 -9.223 5.626 1.00 0.74 C ATOM 62 CD1 TYR A 5 8.803 -9.648 6.069 1.00 1.09 C ATOM 63 CD2 TYR A 5 6.823 -10.080 4.814 1.00 0.81 C ATOM 64 CE1 TYR A 5 9.301 -10.886 5.714 1.00 1.36 C ATOM 65 CE2 TYR A 5 7.312 -11.320 4.459 1.00 1.04 C ATOM 66 CZ TYR A 5 8.552 -11.718 4.911 1.00 1.27 C ATOM 67 OH TYR A 5 9.045 -12.949 4.551 1.00 1.58 O ATOM 0 H TYR A 5 9.050 -6.502 6.760 1.00 0.75 H new ATOM 0 HA TYR A 5 7.824 -7.099 4.186 1.00 0.60 H new ATOM 0 HB2 TYR A 5 7.172 -7.687 7.059 1.00 0.61 H new ATOM 0 HB3 TYR A 5 5.942 -7.839 5.820 1.00 0.61 H new ATOM 0 HD1 TYR A 5 9.392 -9.000 6.701 1.00 1.09 H new ATOM 0 HD2 TYR A 5 5.853 -9.770 4.455 1.00 0.81 H new ATOM 0 HE1 TYR A 5 10.273 -11.201 6.064 1.00 1.36 H new ATOM 0 HE2 TYR A 5 6.727 -11.975 3.831 1.00 1.04 H new ATOM 0 HH TYR A 5 8.392 -13.410 3.984 1.00 1.58 H new ATOM 77 N ARG A 6 7.182 -4.456 5.854 1.00 0.70 N ATOM 78 CA ARG A 6 6.468 -3.184 5.815 1.00 0.76 C ATOM 79 C ARG A 6 6.616 -2.533 4.437 1.00 0.74 C ATOM 80 O ARG A 6 5.945 -1.556 4.120 1.00 0.87 O ATOM 81 CB ARG A 6 7.009 -2.254 6.895 1.00 0.92 C ATOM 82 CG ARG A 6 8.430 -1.818 6.632 1.00 0.99 C ATOM 83 CD ARG A 6 8.978 -0.968 7.763 1.00 1.23 C ATOM 84 NE ARG A 6 9.189 -1.753 8.976 1.00 1.97 N ATOM 85 CZ ARG A 6 9.550 -1.227 10.147 1.00 2.35 C ATOM 86 NH1 ARG A 6 9.678 0.093 10.279 1.00 2.13 N ATOM 87 NH2 ARG A 6 9.771 -2.020 11.189 1.00 3.18 N ATOM 0 H ARG A 6 8.000 -4.459 6.463 1.00 0.70 H new ATOM 0 HA ARG A 6 5.410 -3.368 6.000 1.00 0.76 H new ATOM 0 HB2 ARG A 6 6.370 -1.373 6.963 1.00 0.92 H new ATOM 0 HB3 ARG A 6 6.961 -2.758 7.860 1.00 0.92 H new ATOM 0 HG2 ARG A 6 9.061 -2.697 6.499 1.00 0.99 H new ATOM 0 HG3 ARG A 6 8.470 -1.253 5.701 1.00 0.99 H new ATOM 0 HD2 ARG A 6 9.920 -0.515 7.454 1.00 1.23 H new ATOM 0 HD3 ARG A 6 8.286 -0.152 7.973 1.00 1.23 H new ATOM 0 HE ARG A 6 9.052 -2.762 8.925 1.00 1.97 H new ATOM 0 HH11 ARG A 6 9.500 0.705 9.483 1.00 2.13 H new ATOM 0 HH12 ARG A 6 9.954 0.491 11.176 1.00 2.13 H new ATOM 0 HH21 ARG A 6 9.665 -3.030 11.093 1.00 3.18 H new ATOM 0 HH22 ARG A 6 10.047 -1.619 12.085 1.00 3.18 H new ATOM 101 N CYS A 7 7.506 -3.093 3.626 1.00 0.64 N ATOM 102 CA CYS A 7 7.737 -2.616 2.270 1.00 0.62 C ATOM 103 C CYS A 7 7.038 -3.555 1.280 1.00 0.69 C ATOM 104 O CYS A 7 7.413 -3.656 0.113 1.00 0.92 O ATOM 105 CB CYS A 7 9.250 -2.555 2.010 1.00 0.64 C ATOM 106 SG CYS A 7 9.773 -1.644 0.516 1.00 0.61 S ATOM 0 H CYS A 7 8.086 -3.889 3.890 1.00 0.64 H new ATOM 0 HA CYS A 7 7.325 -1.615 2.141 1.00 0.62 H new ATOM 0 HB2 CYS A 7 9.729 -2.097 2.876 1.00 0.64 H new ATOM 0 HB3 CYS A 7 9.627 -3.575 1.939 1.00 0.64 H new ATOM 111 N GLN A 8 6.025 -4.261 1.776 1.00 0.76 N ATOM 112 CA GLN A 8 5.235 -5.170 0.953 1.00 0.92 C ATOM 113 C GLN A 8 3.862 -5.412 1.580 1.00 0.97 C ATOM 114 O GLN A 8 2.872 -4.822 1.144 1.00 1.43 O ATOM 115 CB GLN A 8 5.982 -6.495 0.719 1.00 1.02 C ATOM 116 CG GLN A 8 6.826 -6.955 1.901 1.00 0.84 C ATOM 117 CD GLN A 8 7.568 -8.251 1.637 1.00 1.17 C ATOM 118 OE1 GLN A 8 7.083 -9.131 0.924 1.00 1.77 O ATOM 119 NE2 GLN A 8 8.763 -8.371 2.194 1.00 1.57 N ATOM 0 H GLN A 8 5.731 -4.219 2.752 1.00 0.76 H new ATOM 0 HA GLN A 8 5.083 -4.702 -0.019 1.00 0.92 H new ATOM 0 HB2 GLN A 8 5.255 -7.272 0.482 1.00 1.02 H new ATOM 0 HB3 GLN A 8 6.627 -6.386 -0.153 1.00 1.02 H new ATOM 0 HG2 GLN A 8 7.546 -6.176 2.150 1.00 0.84 H new ATOM 0 HG3 GLN A 8 6.182 -7.083 2.771 1.00 0.84 H new ATOM 0 HE21 GLN A 8 9.131 -7.620 2.778 1.00 1.57 H new ATOM 0 HE22 GLN A 8 9.316 -9.214 2.039 1.00 1.57 H new ATOM 128 N LEU A 9 3.818 -6.261 2.608 1.00 0.85 N ATOM 129 CA LEU A 9 2.581 -6.569 3.335 1.00 0.98 C ATOM 130 C LEU A 9 1.458 -6.992 2.384 1.00 1.06 C ATOM 131 O LEU A 9 1.719 -7.477 1.278 1.00 1.30 O ATOM 132 CB LEU A 9 2.153 -5.362 4.180 1.00 1.22 C ATOM 133 CG LEU A 9 3.076 -5.029 5.353 1.00 1.55 C ATOM 134 CD1 LEU A 9 2.658 -3.727 6.013 1.00 1.99 C ATOM 135 CD2 LEU A 9 3.080 -6.160 6.367 1.00 1.79 C ATOM 0 H LEU A 9 4.637 -6.755 2.961 1.00 0.85 H new ATOM 0 HA LEU A 9 2.779 -7.412 3.997 1.00 0.98 H new ATOM 0 HB2 LEU A 9 2.087 -4.489 3.531 1.00 1.22 H new ATOM 0 HB3 LEU A 9 1.151 -5.547 4.568 1.00 1.22 H new ATOM 0 HG LEU A 9 4.088 -4.908 4.966 1.00 1.55 H new ATOM 0 HD11 LEU A 9 3.328 -3.509 6.845 1.00 1.99 H new ATOM 0 HD12 LEU A 9 2.708 -2.917 5.285 1.00 1.99 H new ATOM 0 HD13 LEU A 9 1.637 -3.818 6.384 1.00 1.99 H new ATOM 0 HD21 LEU A 9 3.742 -5.905 7.194 1.00 1.79 H new ATOM 0 HD22 LEU A 9 2.069 -6.313 6.745 1.00 1.79 H new ATOM 0 HD23 LEU A 9 3.431 -7.075 5.890 1.00 1.79 H new ATOM 147 N SER A 10 0.214 -6.834 2.817 1.00 1.32 N ATOM 148 CA SER A 10 -0.918 -7.212 1.995 1.00 1.64 C ATOM 149 C SER A 10 -1.600 -5.991 1.386 1.00 1.14 C ATOM 150 O SER A 10 -2.046 -5.081 2.094 1.00 1.14 O ATOM 151 CB SER A 10 -1.920 -8.038 2.803 1.00 2.35 C ATOM 152 OG SER A 10 -2.414 -7.323 3.928 1.00 2.44 O ATOM 0 H SER A 10 -0.032 -6.448 3.729 1.00 1.32 H new ATOM 0 HA SER A 10 -0.541 -7.825 1.176 1.00 1.64 H new ATOM 0 HB2 SER A 10 -2.753 -8.326 2.162 1.00 2.35 H new ATOM 0 HB3 SER A 10 -1.443 -8.959 3.139 1.00 2.35 H new ATOM 0 HG SER A 10 -2.383 -6.361 3.743 1.00 2.44 H new ATOM 158 N ARG A 11 -1.654 -5.978 0.061 1.00 0.86 N ATOM 159 CA ARG A 11 -2.404 -4.968 -0.676 1.00 0.60 C ATOM 160 C ARG A 11 -3.843 -5.436 -0.829 1.00 1.01 C ATOM 161 O ARG A 11 -4.785 -4.644 -0.874 1.00 1.95 O ATOM 162 CB ARG A 11 -1.801 -4.722 -2.054 1.00 0.47 C ATOM 163 CG ARG A 11 -1.069 -5.907 -2.623 1.00 0.68 C ATOM 164 CD ARG A 11 -0.369 -5.560 -3.918 1.00 0.82 C ATOM 165 NE ARG A 11 0.283 -6.735 -4.501 1.00 1.15 N ATOM 166 CZ ARG A 11 0.302 -7.034 -5.804 1.00 1.22 C ATOM 167 NH1 ARG A 11 -0.228 -6.213 -6.697 1.00 1.36 N ATOM 168 NH2 ARG A 11 0.882 -8.155 -6.216 1.00 1.59 N ATOM 0 H ARG A 11 -1.183 -6.662 -0.531 1.00 0.86 H new ATOM 0 HA ARG A 11 -2.364 -4.032 -0.119 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -2.597 -4.435 -2.741 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -1.113 -3.878 -1.993 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -0.338 -6.266 -1.899 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -1.773 -6.721 -2.796 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -1.091 -5.153 -4.626 1.00 0.82 H new ATOM 0 HD3 ARG A 11 0.373 -4.782 -3.736 1.00 0.82 H new ATOM 0 HE ARG A 11 0.759 -7.374 -3.864 1.00 1.15 H new ATOM 0 HH11 ARG A 11 -0.658 -5.339 -6.394 1.00 1.36 H new ATOM 0 HH12 ARG A 11 -0.206 -6.454 -7.688 1.00 1.36 H new ATOM 0 HH21 ARG A 11 1.312 -8.786 -5.539 1.00 1.59 H new ATOM 0 HH22 ARG A 11 0.898 -8.386 -7.209 1.00 1.59 H new ATOM 271 N SER A 19 -14.925 2.449 1.262 1.00 1.01 N ATOM 272 CA SER A 19 -14.070 3.063 0.230 1.00 0.80 C ATOM 273 C SER A 19 -13.518 4.431 0.640 1.00 0.84 C ATOM 274 O SER A 19 -14.239 5.419 0.752 1.00 1.18 O ATOM 275 CB SER A 19 -14.769 3.137 -1.130 1.00 0.86 C ATOM 276 OG SER A 19 -16.090 3.646 -1.039 1.00 1.02 O ATOM 0 HA SER A 19 -13.213 2.397 0.129 1.00 0.80 H new ATOM 0 HB2 SER A 19 -14.186 3.769 -1.800 1.00 0.86 H new ATOM 0 HB3 SER A 19 -14.797 2.142 -1.574 1.00 0.86 H new ATOM 0 HG SER A 19 -16.481 3.389 -0.178 1.00 1.02 H new ATOM 282 N PHE A 20 -12.212 4.470 0.827 1.00 0.78 N ATOM 283 CA PHE A 20 -11.532 5.651 1.339 1.00 0.93 C ATOM 284 C PHE A 20 -10.523 6.166 0.329 1.00 0.85 C ATOM 285 O PHE A 20 -10.427 7.365 0.079 1.00 1.66 O ATOM 286 CB PHE A 20 -10.802 5.293 2.623 1.00 1.06 C ATOM 287 CG PHE A 20 -10.512 6.469 3.510 1.00 1.51 C ATOM 288 CD1 PHE A 20 -9.407 7.272 3.280 1.00 1.83 C ATOM 289 CD2 PHE A 20 -11.341 6.767 4.577 1.00 2.13 C ATOM 290 CE1 PHE A 20 -9.136 8.350 4.097 1.00 2.48 C ATOM 291 CE2 PHE A 20 -11.075 7.844 5.398 1.00 2.78 C ATOM 292 CZ PHE A 20 -9.972 8.636 5.157 1.00 2.89 C ATOM 0 H PHE A 20 -11.591 3.686 0.629 1.00 0.78 H new ATOM 0 HA PHE A 20 -12.275 6.426 1.528 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -11.400 4.571 3.179 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -9.862 4.802 2.370 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -8.750 7.052 2.452 1.00 1.83 H new ATOM 0 HD2 PHE A 20 -12.206 6.150 4.770 1.00 2.13 H new ATOM 0 HE1 PHE A 20 -8.271 8.969 3.907 1.00 2.48 H new ATOM 0 HE2 PHE A 20 -11.730 8.066 6.228 1.00 2.78 H new ATOM 0 HZ PHE A 20 -9.763 9.480 5.798 1.00 2.89 H new ATOM 302 N THR A 21 -9.784 5.222 -0.223 1.00 0.73 N ATOM 303 CA THR A 21 -8.698 5.497 -1.166 1.00 0.54 C ATOM 304 C THR A 21 -7.444 5.936 -0.437 1.00 0.43 C ATOM 305 O THR A 21 -7.326 7.061 0.045 1.00 0.56 O ATOM 306 CB THR A 21 -9.062 6.541 -2.223 1.00 0.65 C ATOM 307 OG1 THR A 21 -10.325 6.213 -2.823 1.00 0.84 O ATOM 308 CG2 THR A 21 -7.987 6.598 -3.295 1.00 0.58 C ATOM 0 H THR A 21 -9.917 4.229 -0.032 1.00 0.73 H new ATOM 0 HA THR A 21 -8.516 4.557 -1.686 1.00 0.54 H new ATOM 0 HB THR A 21 -9.136 7.516 -1.741 1.00 0.65 H new ATOM 0 HG1 THR A 21 -10.628 6.962 -3.377 1.00 0.84 H new ATOM 0 HG21 THR A 21 -8.257 7.345 -4.042 1.00 0.58 H new ATOM 0 HG22 THR A 21 -7.034 6.868 -2.840 1.00 0.58 H new ATOM 0 HG23 THR A 21 -7.898 5.622 -3.773 1.00 0.58 H new ATOM 316 N ASN A 22 -6.529 5.003 -0.354 1.00 0.31 N ATOM 317 CA ASN A 22 -5.218 5.222 0.211 1.00 0.25 C ATOM 318 C ASN A 22 -4.226 4.619 -0.759 1.00 0.24 C ATOM 319 O ASN A 22 -4.635 4.003 -1.745 1.00 0.28 O ATOM 320 CB ASN A 22 -5.097 4.547 1.586 1.00 0.34 C ATOM 321 CG ASN A 22 -5.843 5.288 2.680 1.00 0.51 C ATOM 322 OD1 ASN A 22 -5.278 6.132 3.376 1.00 1.01 O ATOM 323 ND2 ASN A 22 -7.113 4.964 2.860 1.00 1.12 N ATOM 0 H ASN A 22 -6.676 4.049 -0.684 1.00 0.31 H new ATOM 0 HA ASN A 22 -5.032 6.286 0.359 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -5.480 3.529 1.519 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.044 4.475 1.857 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -7.656 5.418 3.594 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -7.549 4.260 2.264 1.00 1.12 H new ATOM 330 N TYR A 23 -2.950 4.776 -0.504 1.00 0.25 N ATOM 331 CA TYR A 23 -1.948 4.188 -1.368 1.00 0.25 C ATOM 332 C TYR A 23 -1.512 2.839 -0.819 1.00 0.27 C ATOM 333 O TYR A 23 -1.697 2.549 0.362 1.00 0.26 O ATOM 334 CB TYR A 23 -0.726 5.104 -1.525 1.00 0.26 C ATOM 335 CG TYR A 23 -1.010 6.396 -2.257 1.00 0.32 C ATOM 336 CD1 TYR A 23 -1.821 7.373 -1.699 1.00 0.38 C ATOM 337 CD2 TYR A 23 -0.459 6.639 -3.508 1.00 0.41 C ATOM 338 CE1 TYR A 23 -2.079 8.556 -2.364 1.00 0.50 C ATOM 339 CE2 TYR A 23 -0.711 7.819 -4.180 1.00 0.52 C ATOM 340 CZ TYR A 23 -1.520 8.773 -3.605 1.00 0.56 C ATOM 341 OH TYR A 23 -1.767 9.951 -4.269 1.00 0.69 O ATOM 0 H TYR A 23 -2.580 5.301 0.288 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.397 4.055 -2.352 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.332 5.339 -0.536 1.00 0.26 H new ATOM 0 HB3 TYR A 23 0.055 4.561 -2.058 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.259 7.206 -0.726 1.00 0.38 H new ATOM 0 HD2 TYR A 23 0.177 5.894 -3.963 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -2.714 9.305 -1.915 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.275 7.993 -5.153 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.298 9.946 -5.129 1.00 0.69 H new ATOM 351 N TYR A 24 -0.956 2.020 -1.686 1.00 0.31 N ATOM 352 CA TYR A 24 -0.394 0.741 -1.297 1.00 0.35 C ATOM 353 C TYR A 24 0.739 0.413 -2.257 1.00 0.37 C ATOM 354 O TYR A 24 0.653 0.718 -3.443 1.00 0.38 O ATOM 355 CB TYR A 24 -1.463 -0.358 -1.331 1.00 0.38 C ATOM 356 CG TYR A 24 -1.818 -0.846 -2.718 1.00 0.37 C ATOM 357 CD1 TYR A 24 -2.769 -0.197 -3.494 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.206 -1.971 -3.248 1.00 0.39 C ATOM 359 CE1 TYR A 24 -3.089 -0.656 -4.757 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.515 -2.431 -4.494 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.458 -1.775 -5.255 1.00 0.42 C ATOM 362 OH TYR A 24 -2.770 -2.234 -6.515 1.00 0.47 O ATOM 0 H TYR A 24 -0.880 2.221 -2.683 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.018 0.797 -0.276 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -1.114 -1.205 -0.740 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -2.366 0.016 -0.849 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.266 0.679 -3.105 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -0.467 -2.496 -2.660 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -3.830 -0.141 -5.351 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -1.021 -3.309 -4.884 1.00 0.41 H new ATOM 0 HH TYR A 24 -2.144 -2.944 -6.769 1.00 0.47 H new ATOM 372 N TYR A 25 1.804 -0.172 -1.758 1.00 0.39 N ATOM 373 CA TYR A 25 2.931 -0.515 -2.607 1.00 0.39 C ATOM 374 C TYR A 25 2.601 -1.752 -3.434 1.00 0.39 C ATOM 375 O TYR A 25 2.467 -2.859 -2.904 1.00 0.50 O ATOM 376 CB TYR A 25 4.175 -0.732 -1.754 1.00 0.44 C ATOM 377 CG TYR A 25 5.463 -0.911 -2.531 1.00 1.03 C ATOM 378 CD1 TYR A 25 6.237 0.184 -2.902 1.00 1.53 C ATOM 379 CD2 TYR A 25 5.891 -2.176 -2.918 1.00 1.31 C ATOM 380 CE1 TYR A 25 7.400 0.022 -3.631 1.00 2.23 C ATOM 381 CE2 TYR A 25 7.051 -2.344 -3.651 1.00 1.98 C ATOM 382 CZ TYR A 25 7.858 -1.236 -3.912 1.00 2.45 C ATOM 383 OH TYR A 25 8.954 -1.407 -4.741 1.00 3.15 O ATOM 0 H TYR A 25 1.917 -0.421 -0.775 1.00 0.39 H new ATOM 0 HA TYR A 25 3.133 0.306 -3.295 1.00 0.39 H new ATOM 0 HB2 TYR A 25 4.289 0.119 -1.082 1.00 0.44 H new ATOM 0 HB3 TYR A 25 4.020 -1.612 -1.130 1.00 0.44 H new ATOM 0 HD1 TYR A 25 5.924 1.177 -2.616 1.00 1.53 H new ATOM 0 HD2 TYR A 25 5.308 -3.042 -2.641 1.00 1.31 H new ATOM 0 HE1 TYR A 25 7.946 0.887 -3.978 1.00 2.23 H new ATOM 0 HE2 TYR A 25 7.329 -3.321 -4.017 1.00 1.98 H new ATOM 0 HH TYR A 25 8.785 -0.969 -5.601 1.00 3.15 H new ATOM 393 N ASP A 26 2.461 -1.550 -4.733 1.00 0.36 N ATOM 394 CA ASP A 26 2.024 -2.600 -5.635 1.00 0.38 C ATOM 395 C ASP A 26 3.211 -3.209 -6.368 1.00 0.35 C ATOM 396 O ASP A 26 3.999 -2.503 -7.002 1.00 0.37 O ATOM 397 CB ASP A 26 1.015 -2.047 -6.637 1.00 0.48 C ATOM 398 CG ASP A 26 0.422 -3.129 -7.507 1.00 0.56 C ATOM 399 OD1 ASP A 26 1.030 -3.456 -8.539 1.00 0.59 O ATOM 400 OD2 ASP A 26 -0.649 -3.666 -7.148 1.00 0.83 O ATOM 0 H ASP A 26 2.646 -0.657 -5.190 1.00 0.36 H new ATOM 0 HA ASP A 26 1.546 -3.382 -5.045 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.216 -1.536 -6.100 1.00 0.48 H new ATOM 0 HB3 ASP A 26 1.502 -1.303 -7.267 1.00 0.48 H new ATOM 405 N LYS A 27 3.327 -4.526 -6.277 1.00 0.47 N ATOM 406 CA LYS A 27 4.459 -5.246 -6.850 1.00 0.60 C ATOM 407 C LYS A 27 4.243 -5.596 -8.322 1.00 0.61 C ATOM 408 O LYS A 27 4.998 -6.376 -8.902 1.00 0.76 O ATOM 409 CB LYS A 27 4.740 -6.507 -6.035 1.00 0.82 C ATOM 410 CG LYS A 27 3.736 -6.708 -4.924 1.00 0.81 C ATOM 411 CD LYS A 27 4.371 -7.238 -3.647 1.00 0.99 C ATOM 412 CE LYS A 27 5.307 -6.216 -3.015 1.00 1.01 C ATOM 413 NZ LYS A 27 6.676 -6.250 -3.601 1.00 1.10 N ATOM 0 H LYS A 27 2.646 -5.123 -5.808 1.00 0.47 H new ATOM 0 HA LYS A 27 5.324 -4.584 -6.807 1.00 0.60 H new ATOM 0 HB2 LYS A 27 4.726 -7.374 -6.695 1.00 0.82 H new ATOM 0 HB3 LYS A 27 5.742 -6.446 -5.610 1.00 0.82 H new ATOM 0 HG2 LYS A 27 3.240 -5.761 -4.712 1.00 0.81 H new ATOM 0 HG3 LYS A 27 2.966 -7.403 -5.257 1.00 0.81 H new ATOM 0 HD2 LYS A 27 3.589 -7.504 -2.935 1.00 0.99 H new ATOM 0 HD3 LYS A 27 4.925 -8.150 -3.868 1.00 0.99 H new ATOM 0 HE2 LYS A 27 4.887 -5.218 -3.141 1.00 1.01 H new ATOM 0 HE3 LYS A 27 5.371 -6.402 -1.943 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 7.381 -6.164 -2.841 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 6.816 -7.150 -4.104 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 6.788 -5.460 -4.268 1.00 1.10 H new ATOM 427 N ALA A 28 3.207 -5.033 -8.926 1.00 0.58 N ATOM 428 CA ALA A 28 2.996 -5.180 -10.357 1.00 0.72 C ATOM 429 C ALA A 28 3.385 -3.889 -11.063 1.00 0.87 C ATOM 430 O ALA A 28 3.460 -3.827 -12.290 1.00 1.06 O ATOM 431 CB ALA A 28 1.552 -5.548 -10.662 1.00 0.79 C ATOM 0 H ALA A 28 2.502 -4.472 -8.449 1.00 0.58 H new ATOM 0 HA ALA A 28 3.625 -5.991 -10.724 1.00 0.72 H new ATOM 0 HB1 ALA A 28 1.423 -5.652 -11.739 1.00 0.79 H new ATOM 0 HB2 ALA A 28 1.306 -6.492 -10.175 1.00 0.79 H new ATOM 0 HB3 ALA A 28 0.891 -4.765 -10.291 1.00 0.79 H new ATOM 437 N THR A 29 3.631 -2.855 -10.268 1.00 0.85 N ATOM 438 CA THR A 29 4.065 -1.570 -10.790 1.00 1.03 C ATOM 439 C THR A 29 5.365 -1.137 -10.105 1.00 0.92 C ATOM 440 O THR A 29 5.898 -0.058 -10.372 1.00 1.06 O ATOM 441 CB THR A 29 2.965 -0.495 -10.600 1.00 1.12 C ATOM 442 OG1 THR A 29 3.320 0.725 -11.269 1.00 1.33 O ATOM 443 CG2 THR A 29 2.725 -0.213 -9.123 1.00 0.89 C ATOM 0 H THR A 29 3.536 -2.885 -9.253 1.00 0.85 H new ATOM 0 HA THR A 29 4.249 -1.676 -11.859 1.00 1.03 H new ATOM 0 HB THR A 29 2.047 -0.887 -11.038 1.00 1.12 H new ATOM 0 HG1 THR A 29 4.267 0.920 -11.112 1.00 1.33 H new ATOM 0 HG21 THR A 29 1.949 0.545 -9.019 1.00 0.89 H new ATOM 0 HG22 THR A 29 2.407 -1.129 -8.625 1.00 0.89 H new ATOM 0 HG23 THR A 29 3.647 0.147 -8.667 1.00 0.89 H new ATOM 451 N SER A 30 5.855 -2.006 -9.212 1.00 0.76 N ATOM 452 CA SER A 30 7.120 -1.805 -8.505 1.00 0.84 C ATOM 453 C SER A 30 7.158 -0.478 -7.747 1.00 0.70 C ATOM 454 O SER A 30 8.226 0.110 -7.557 1.00 0.89 O ATOM 455 CB SER A 30 8.284 -1.887 -9.491 1.00 1.21 C ATOM 456 OG SER A 30 8.348 -3.168 -10.097 1.00 1.99 O ATOM 0 H SER A 30 5.380 -2.873 -8.960 1.00 0.76 H new ATOM 0 HA SER A 30 7.211 -2.598 -7.763 1.00 0.84 H new ATOM 0 HB2 SER A 30 8.169 -1.123 -10.259 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.220 -1.679 -8.972 1.00 1.21 H new ATOM 0 HG SER A 30 9.100 -3.196 -10.725 1.00 1.99 H new ATOM 462 N SER A 31 5.995 -0.016 -7.303 1.00 0.45 N ATOM 463 CA SER A 31 5.896 1.244 -6.585 1.00 0.40 C ATOM 464 C SER A 31 4.513 1.407 -5.966 1.00 0.33 C ATOM 465 O SER A 31 3.714 0.474 -5.963 1.00 0.31 O ATOM 466 CB SER A 31 6.225 2.417 -7.513 1.00 0.47 C ATOM 467 OG SER A 31 5.595 2.267 -8.776 1.00 1.05 O ATOM 0 H SER A 31 5.106 -0.499 -7.429 1.00 0.45 H new ATOM 0 HA SER A 31 6.625 1.237 -5.775 1.00 0.40 H new ATOM 0 HB2 SER A 31 5.902 3.350 -7.052 1.00 0.47 H new ATOM 0 HB3 SER A 31 7.304 2.485 -7.648 1.00 0.47 H new ATOM 0 HG SER A 31 5.941 1.466 -9.221 1.00 1.05 H new ATOM 473 N CYS A 32 4.235 2.593 -5.454 1.00 0.37 N ATOM 474 CA CYS A 32 3.012 2.840 -4.707 1.00 0.35 C ATOM 475 C CYS A 32 1.834 3.131 -5.639 1.00 0.32 C ATOM 476 O CYS A 32 1.904 4.005 -6.506 1.00 0.36 O ATOM 477 CB CYS A 32 3.248 4.005 -3.752 1.00 0.48 C ATOM 478 SG CYS A 32 4.762 3.800 -2.760 1.00 1.22 S ATOM 0 H CYS A 32 4.844 3.406 -5.542 1.00 0.37 H new ATOM 0 HA CYS A 32 2.754 1.945 -4.141 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.315 4.931 -4.323 1.00 0.48 H new ATOM 0 HB3 CYS A 32 2.391 4.103 -3.085 1.00 0.48 H new ATOM 483 N LYS A 33 0.769 2.371 -5.448 1.00 0.33 N ATOM 484 CA LYS A 33 -0.487 2.546 -6.165 1.00 0.38 C ATOM 485 C LYS A 33 -1.548 2.998 -5.179 1.00 0.30 C ATOM 486 O LYS A 33 -1.220 3.388 -4.066 1.00 0.37 O ATOM 487 CB LYS A 33 -0.901 1.235 -6.805 1.00 0.56 C ATOM 488 CG LYS A 33 -1.001 1.292 -8.317 1.00 0.77 C ATOM 489 CD LYS A 33 -2.189 2.116 -8.767 1.00 0.76 C ATOM 490 CE LYS A 33 -3.486 1.479 -8.311 1.00 1.31 C ATOM 491 NZ LYS A 33 -3.683 0.118 -8.882 1.00 2.22 N ATOM 0 H LYS A 33 0.751 1.601 -4.779 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.367 3.294 -6.949 1.00 0.38 H new ATOM 0 HB2 LYS A 33 -0.182 0.464 -6.527 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -1.866 0.933 -6.398 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -0.086 1.719 -8.727 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -1.087 0.281 -8.715 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -2.112 3.125 -8.363 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -2.185 2.207 -9.853 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -3.494 1.418 -7.223 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -4.322 2.116 -8.601 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -4.670 -0.178 -8.741 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -3.468 0.134 -9.899 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -3.049 -0.554 -8.405 1.00 2.22 H new ATOM 505 N THR A 34 -2.806 2.932 -5.568 1.00 0.43 N ATOM 506 CA THR A 34 -3.892 3.274 -4.654 1.00 0.36 C ATOM 507 C THR A 34 -5.003 2.241 -4.669 1.00 0.38 C ATOM 508 O THR A 34 -5.118 1.437 -5.597 1.00 0.44 O ATOM 509 CB THR A 34 -4.511 4.648 -4.937 1.00 0.36 C ATOM 510 OG1 THR A 34 -4.623 4.872 -6.348 1.00 0.42 O ATOM 511 CG2 THR A 34 -3.702 5.752 -4.296 1.00 0.36 C ATOM 0 H THR A 34 -3.106 2.648 -6.501 1.00 0.43 H new ATOM 0 HA THR A 34 -3.422 3.297 -3.671 1.00 0.36 H new ATOM 0 HB THR A 34 -5.510 4.659 -4.501 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.022 5.753 -6.509 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.164 6.715 -4.513 1.00 0.36 H new ATOM 0 HG22 THR A 34 -3.670 5.600 -3.217 1.00 0.36 H new ATOM 0 HG23 THR A 34 -2.688 5.738 -4.695 1.00 0.36 H new ATOM 519 N PHE A 35 -5.831 2.298 -3.639 1.00 0.37 N ATOM 520 CA PHE A 35 -6.915 1.357 -3.453 1.00 0.41 C ATOM 521 C PHE A 35 -7.919 1.943 -2.489 1.00 0.36 C ATOM 522 O PHE A 35 -7.603 2.835 -1.702 1.00 0.32 O ATOM 523 CB PHE A 35 -6.385 -0.008 -2.963 1.00 0.47 C ATOM 524 CG PHE A 35 -5.685 -0.024 -1.616 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.395 1.141 -0.914 1.00 0.36 C ATOM 526 CD2 PHE A 35 -5.322 -1.236 -1.049 1.00 0.60 C ATOM 527 CE1 PHE A 35 -4.767 1.091 0.315 1.00 0.41 C ATOM 528 CE2 PHE A 35 -4.690 -1.288 0.179 1.00 0.67 C ATOM 529 CZ PHE A 35 -4.413 -0.123 0.860 1.00 0.57 C ATOM 0 H PHE A 35 -5.767 3.004 -2.906 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.409 1.179 -4.408 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -7.224 -0.703 -2.919 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -5.692 -0.392 -3.711 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.665 2.098 -1.336 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -5.537 -2.154 -1.575 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.553 2.005 0.849 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -4.413 -2.241 0.604 1.00 0.67 H new ATOM 0 HZ PHE A 35 -3.919 -0.162 1.820 1.00 0.57 H new ATOM 539 N ARG A 36 -9.130 1.450 -2.579 1.00 0.43 N ATOM 540 CA ARG A 36 -10.227 1.929 -1.777 1.00 0.41 C ATOM 541 C ARG A 36 -9.981 1.707 -0.300 1.00 0.38 C ATOM 542 O ARG A 36 -10.637 2.324 0.536 1.00 0.40 O ATOM 543 CB ARG A 36 -11.465 1.177 -2.190 1.00 0.50 C ATOM 544 CG ARG A 36 -11.950 1.520 -3.584 1.00 0.60 C ATOM 545 CD ARG A 36 -12.223 3.009 -3.725 1.00 0.67 C ATOM 546 NE ARG A 36 -12.734 3.350 -5.052 1.00 0.83 N ATOM 547 CZ ARG A 36 -12.666 4.571 -5.587 1.00 1.12 C ATOM 548 NH1 ARG A 36 -12.080 5.562 -4.929 1.00 1.37 N ATOM 549 NH2 ARG A 36 -13.178 4.807 -6.786 1.00 1.28 N ATOM 0 H ARG A 36 -9.383 0.697 -3.218 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.339 3.002 -1.936 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.264 0.107 -2.138 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.262 1.386 -1.476 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -11.203 1.214 -4.316 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -12.859 0.959 -3.803 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -12.944 3.318 -2.969 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -11.305 3.565 -3.536 1.00 0.67 H new ATOM 0 HE ARG A 36 -13.169 2.610 -5.602 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -11.677 5.394 -4.007 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -12.032 6.492 -5.345 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -13.628 4.053 -7.306 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -13.123 5.742 -7.189 1.00 1.28 H new ATOM 563 N TYR A 37 -9.065 0.787 -0.004 1.00 0.41 N ATOM 564 CA TYR A 37 -8.717 0.408 1.366 1.00 0.50 C ATOM 565 C TYR A 37 -9.798 -0.511 1.943 1.00 0.70 C ATOM 566 O TYR A 37 -9.640 -1.094 3.017 1.00 0.88 O ATOM 567 CB TYR A 37 -8.497 1.666 2.235 1.00 0.49 C ATOM 568 CG TYR A 37 -8.546 1.442 3.735 1.00 0.66 C ATOM 569 CD1 TYR A 37 -7.468 0.895 4.422 1.00 0.62 C ATOM 570 CD2 TYR A 37 -9.679 1.790 4.464 1.00 1.01 C ATOM 571 CE1 TYR A 37 -7.522 0.701 5.791 1.00 0.81 C ATOM 572 CE2 TYR A 37 -9.738 1.598 5.832 1.00 1.21 C ATOM 573 CZ TYR A 37 -8.658 1.052 6.490 1.00 1.10 C ATOM 574 OH TYR A 37 -8.715 0.855 7.852 1.00 1.31 O ATOM 0 H TYR A 37 -8.538 0.278 -0.714 1.00 0.41 H new ATOM 0 HA TYR A 37 -7.779 -0.146 1.362 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.528 2.096 1.981 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.253 2.405 1.971 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.576 0.618 3.880 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -10.528 2.218 3.952 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -6.676 0.276 6.311 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -10.626 1.875 6.381 1.00 1.21 H new ATOM 0 HH TYR A 37 -9.584 1.157 8.190 1.00 1.31 H new ATOM 661 N ASN A 45 -1.927 -3.162 4.398 1.00 0.77 N ATOM 662 CA ASN A 45 -0.865 -2.211 4.103 1.00 0.80 C ATOM 663 C ASN A 45 -1.434 -0.907 3.552 1.00 0.86 C ATOM 664 O ASN A 45 -1.515 -0.708 2.339 1.00 1.81 O ATOM 665 CB ASN A 45 0.138 -2.816 3.123 1.00 1.26 C ATOM 666 CG ASN A 45 1.391 -1.972 2.991 1.00 1.73 C ATOM 667 OD1 ASN A 45 1.731 -1.205 3.891 1.00 2.35 O ATOM 668 ND2 ASN A 45 2.106 -2.134 1.892 1.00 2.14 N ATOM 0 HA ASN A 45 -0.346 -1.984 5.034 1.00 0.80 H new ATOM 0 HB2 ASN A 45 0.410 -3.817 3.456 1.00 1.26 H new ATOM 0 HB3 ASN A 45 -0.331 -2.922 2.145 1.00 1.26 H new ATOM 0 HD21 ASN A 45 2.974 -1.613 1.767 1.00 2.14 H new ATOM 0 HD22 ASN A 45 1.790 -2.780 1.169 1.00 2.14 H new ATOM 675 N ARG A 46 -1.846 -0.035 4.460 1.00 0.61 N ATOM 676 CA ARG A 46 -2.383 1.263 4.089 1.00 0.45 C ATOM 677 C ARG A 46 -1.305 2.341 4.125 1.00 0.38 C ATOM 678 O ARG A 46 -0.642 2.549 5.145 1.00 0.47 O ATOM 679 CB ARG A 46 -3.533 1.667 5.021 1.00 0.45 C ATOM 680 CG ARG A 46 -3.950 3.123 4.859 1.00 0.45 C ATOM 681 CD ARG A 46 -4.954 3.548 5.919 1.00 0.67 C ATOM 682 NE ARG A 46 -5.195 4.994 5.905 1.00 1.26 N ATOM 683 CZ ARG A 46 -5.330 5.737 7.005 1.00 1.65 C ATOM 684 NH1 ARG A 46 -5.232 5.176 8.206 1.00 1.74 N ATOM 685 NH2 ARG A 46 -5.556 7.041 6.907 1.00 2.59 N ATOM 0 H ARG A 46 -1.818 -0.206 5.465 1.00 0.61 H new ATOM 0 HA ARG A 46 -2.759 1.175 3.070 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.393 1.025 4.827 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.233 1.494 6.055 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.069 3.761 4.918 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.384 3.268 3.870 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -5.895 3.023 5.757 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -4.589 3.252 6.902 1.00 0.67 H new ATOM 0 HE ARG A 46 -5.264 5.460 5.000 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -5.053 4.175 8.288 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -5.336 5.746 9.045 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -5.627 7.479 5.988 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -5.659 7.606 7.750 1.00 2.59 H new ATOM 699 N PHE A 47 -1.145 3.023 3.009 1.00 0.30 N ATOM 700 CA PHE A 47 -0.282 4.188 2.926 1.00 0.26 C ATOM 701 C PHE A 47 -1.144 5.407 2.629 1.00 0.26 C ATOM 702 O PHE A 47 -2.117 5.311 1.898 1.00 0.40 O ATOM 703 CB PHE A 47 0.766 3.999 1.831 1.00 0.28 C ATOM 704 CG PHE A 47 1.824 2.994 2.183 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.679 3.221 3.248 1.00 0.45 C ATOM 706 CD2 PHE A 47 1.973 1.834 1.444 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.661 2.312 3.571 1.00 0.59 C ATOM 708 CE2 PHE A 47 2.956 0.918 1.762 1.00 0.65 C ATOM 709 CZ PHE A 47 3.802 1.157 2.827 1.00 0.68 C ATOM 0 H PHE A 47 -1.609 2.786 2.132 1.00 0.30 H new ATOM 0 HA PHE A 47 0.243 4.326 3.871 1.00 0.26 H new ATOM 0 HB2 PHE A 47 0.269 3.685 0.913 1.00 0.28 H new ATOM 0 HB3 PHE A 47 1.241 4.958 1.624 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.574 4.123 3.833 1.00 0.45 H new ATOM 0 HD2 PHE A 47 1.314 1.643 0.610 1.00 0.52 H new ATOM 0 HE1 PHE A 47 4.320 2.502 4.405 1.00 0.59 H new ATOM 0 HE2 PHE A 47 3.063 0.016 1.178 1.00 0.65 H new ATOM 0 HZ PHE A 47 4.572 0.442 3.078 1.00 0.68 H new ATOM 719 N LYS A 48 -0.811 6.542 3.215 1.00 0.30 N ATOM 720 CA LYS A 48 -1.634 7.737 3.047 1.00 0.34 C ATOM 721 C LYS A 48 -1.293 8.446 1.745 1.00 0.35 C ATOM 722 O LYS A 48 -2.174 8.919 1.036 1.00 0.41 O ATOM 723 CB LYS A 48 -1.466 8.705 4.228 1.00 0.47 C ATOM 724 CG LYS A 48 -2.161 8.271 5.519 1.00 0.85 C ATOM 725 CD LYS A 48 -1.718 6.892 5.980 1.00 0.84 C ATOM 726 CE LYS A 48 -1.849 6.731 7.487 1.00 1.33 C ATOM 727 NZ LYS A 48 -1.332 5.418 7.958 1.00 2.50 N ATOM 0 H LYS A 48 0.011 6.667 3.805 1.00 0.30 H new ATOM 0 HA LYS A 48 -2.675 7.414 3.015 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.402 8.829 4.429 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -1.851 9.682 3.936 1.00 0.47 H new ATOM 0 HG2 LYS A 48 -1.951 8.998 6.303 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -3.240 8.270 5.365 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -2.318 6.132 5.480 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -0.682 6.726 5.685 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -1.305 7.534 7.985 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -2.896 6.831 7.772 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 -1.441 5.352 8.990 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 -1.867 4.651 7.503 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 -0.326 5.332 7.710 1.00 2.50 H new ATOM 741 N THR A 49 -0.007 8.522 1.448 1.00 0.36 N ATOM 742 CA THR A 49 0.465 9.112 0.206 1.00 0.42 C ATOM 743 C THR A 49 1.549 8.232 -0.401 1.00 0.37 C ATOM 744 O THR A 49 2.076 7.347 0.276 1.00 0.36 O ATOM 745 CB THR A 49 1.019 10.533 0.424 1.00 0.53 C ATOM 746 OG1 THR A 49 2.035 10.514 1.435 1.00 0.52 O ATOM 747 CG2 THR A 49 -0.084 11.497 0.830 1.00 0.67 C ATOM 0 H THR A 49 0.736 8.179 2.057 1.00 0.36 H new ATOM 0 HA THR A 49 -0.385 9.182 -0.473 1.00 0.42 H new ATOM 0 HB THR A 49 1.446 10.875 -0.519 1.00 0.53 H new ATOM 0 HG1 THR A 49 2.383 11.421 1.566 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.338 12.491 0.977 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.840 11.536 0.046 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.541 11.156 1.759 1.00 0.67 H new ATOM 755 N LEU A 50 1.893 8.463 -1.664 1.00 0.36 N ATOM 756 CA LEU A 50 2.922 7.665 -2.308 1.00 0.32 C ATOM 757 C LEU A 50 4.285 8.161 -1.874 1.00 0.27 C ATOM 758 O LEU A 50 5.215 7.389 -1.762 1.00 0.24 O ATOM 759 CB LEU A 50 2.704 7.629 -3.849 1.00 0.37 C ATOM 760 CG LEU A 50 3.890 7.885 -4.818 1.00 0.47 C ATOM 761 CD1 LEU A 50 4.422 9.305 -4.694 1.00 0.55 C ATOM 762 CD2 LEU A 50 5.005 6.846 -4.664 1.00 0.49 C ATOM 0 H LEU A 50 1.479 9.186 -2.252 1.00 0.36 H new ATOM 0 HA LEU A 50 2.859 6.624 -1.991 1.00 0.32 H new ATOM 0 HB2 LEU A 50 2.294 6.649 -4.093 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.933 8.364 -4.082 1.00 0.37 H new ATOM 0 HG LEU A 50 3.497 7.772 -5.828 1.00 0.47 H new ATOM 0 HD11 LEU A 50 5.251 9.445 -5.388 1.00 0.55 H new ATOM 0 HD12 LEU A 50 3.628 10.013 -4.930 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.769 9.476 -3.675 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.810 7.070 -5.364 1.00 0.49 H new ATOM 0 HD22 LEU A 50 5.391 6.875 -3.645 1.00 0.49 H new ATOM 0 HD23 LEU A 50 4.608 5.853 -4.874 1.00 0.49 H new ATOM 774 N GLU A 51 4.378 9.438 -1.568 1.00 0.29 N ATOM 775 CA GLU A 51 5.639 10.003 -1.102 1.00 0.27 C ATOM 776 C GLU A 51 5.980 9.482 0.291 1.00 0.24 C ATOM 777 O GLU A 51 7.146 9.342 0.643 1.00 0.25 O ATOM 778 CB GLU A 51 5.605 11.532 -1.123 1.00 0.33 C ATOM 779 CG GLU A 51 4.495 12.146 -0.291 1.00 0.44 C ATOM 780 CD GLU A 51 4.547 13.654 -0.316 1.00 0.61 C ATOM 781 OE1 GLU A 51 5.300 14.239 0.489 1.00 0.76 O ATOM 782 OE2 GLU A 51 3.852 14.263 -1.150 1.00 0.87 O ATOM 0 H GLU A 51 3.607 10.103 -1.631 1.00 0.29 H new ATOM 0 HA GLU A 51 6.424 9.683 -1.788 1.00 0.27 H new ATOM 0 HB2 GLU A 51 6.563 11.909 -0.764 1.00 0.33 H new ATOM 0 HB3 GLU A 51 5.497 11.867 -2.155 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.529 11.809 -0.667 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.576 11.796 0.738 1.00 0.44 H new ATOM 789 N ASP A 52 4.950 9.184 1.069 1.00 0.27 N ATOM 790 CA ASP A 52 5.121 8.532 2.368 1.00 0.29 C ATOM 791 C ASP A 52 5.476 7.071 2.157 1.00 0.27 C ATOM 792 O ASP A 52 6.443 6.545 2.716 1.00 0.29 O ATOM 793 CB ASP A 52 3.823 8.620 3.171 1.00 0.34 C ATOM 794 CG ASP A 52 3.934 8.000 4.550 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.310 8.717 5.500 1.00 0.51 O ATOM 796 OD2 ASP A 52 3.674 6.787 4.684 1.00 0.63 O ATOM 0 H ASP A 52 3.980 9.383 0.825 1.00 0.27 H new ATOM 0 HA ASP A 52 5.920 9.033 2.915 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.535 9.666 3.272 1.00 0.34 H new ATOM 0 HB3 ASP A 52 3.026 8.122 2.618 1.00 0.34 H new ATOM 801 N CYS A 53 4.663 6.434 1.338 1.00 0.25 N ATOM 802 CA CYS A 53 4.854 5.047 0.950 1.00 0.25 C ATOM 803 C CYS A 53 6.249 4.814 0.370 1.00 0.25 C ATOM 804 O CYS A 53 6.958 3.892 0.782 1.00 0.31 O ATOM 805 CB CYS A 53 3.780 4.662 -0.067 1.00 0.24 C ATOM 806 SG CYS A 53 4.103 3.119 -0.970 1.00 0.29 S ATOM 0 H CYS A 53 3.841 6.868 0.917 1.00 0.25 H new ATOM 0 HA CYS A 53 4.765 4.420 1.837 1.00 0.25 H new ATOM 0 HB2 CYS A 53 2.825 4.570 0.451 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.675 5.473 -0.788 1.00 0.24 H new ATOM 811 N GLU A 54 6.649 5.659 -0.570 1.00 0.22 N ATOM 812 CA GLU A 54 7.941 5.519 -1.216 1.00 0.26 C ATOM 813 C GLU A 54 9.044 5.898 -0.263 1.00 0.28 C ATOM 814 O GLU A 54 10.164 5.412 -0.383 1.00 0.32 O ATOM 815 CB GLU A 54 8.055 6.392 -2.468 1.00 0.27 C ATOM 816 CG GLU A 54 8.246 7.872 -2.182 1.00 0.25 C ATOM 817 CD GLU A 54 8.621 8.658 -3.418 1.00 0.32 C ATOM 818 OE1 GLU A 54 7.717 9.063 -4.173 1.00 0.44 O ATOM 819 OE2 GLU A 54 9.831 8.872 -3.644 1.00 0.52 O ATOM 0 H GLU A 54 6.095 6.449 -0.901 1.00 0.22 H new ATOM 0 HA GLU A 54 8.036 4.474 -1.512 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.893 6.039 -3.068 1.00 0.27 H new ATOM 0 HB3 GLU A 54 7.155 6.263 -3.070 1.00 0.27 H new ATOM 0 HG2 GLU A 54 7.326 8.279 -1.762 1.00 0.25 H new ATOM 0 HG3 GLU A 54 9.023 7.995 -1.428 1.00 0.25 H new ATOM 826 N ALA A 55 8.735 6.772 0.676 1.00 0.29 N ATOM 827 CA ALA A 55 9.724 7.198 1.628 1.00 0.33 C ATOM 828 C ALA A 55 10.309 5.981 2.314 1.00 0.36 C ATOM 829 O ALA A 55 11.474 5.656 2.127 1.00 0.42 O ATOM 830 CB ALA A 55 9.134 8.172 2.637 1.00 0.35 C ATOM 0 H ALA A 55 7.814 7.194 0.794 1.00 0.29 H new ATOM 0 HA ALA A 55 10.520 7.728 1.105 1.00 0.33 H new ATOM 0 HB1 ALA A 55 9.906 8.476 3.344 1.00 0.35 H new ATOM 0 HB2 ALA A 55 8.753 9.050 2.115 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.319 7.689 3.176 1.00 0.35 H new ATOM 836 N THR A 56 9.477 5.266 3.042 1.00 0.34 N ATOM 837 CA THR A 56 9.928 4.082 3.757 1.00 0.37 C ATOM 838 C THR A 56 10.343 2.961 2.797 1.00 0.34 C ATOM 839 O THR A 56 11.480 2.473 2.845 1.00 0.41 O ATOM 840 CB THR A 56 8.846 3.579 4.753 1.00 0.38 C ATOM 841 OG1 THR A 56 9.206 2.299 5.291 1.00 0.41 O ATOM 842 CG2 THR A 56 7.471 3.491 4.100 1.00 0.36 C ATOM 0 H THR A 56 8.486 5.480 3.157 1.00 0.34 H new ATOM 0 HA THR A 56 10.810 4.371 4.329 1.00 0.37 H new ATOM 0 HB THR A 56 8.793 4.309 5.561 1.00 0.38 H new ATOM 0 HG1 THR A 56 8.513 2.001 5.917 1.00 0.41 H new ATOM 0 HG21 THR A 56 6.744 3.136 4.830 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.174 4.477 3.743 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.511 2.797 3.260 1.00 0.36 H new ATOM 850 N CYS A 57 9.458 2.622 1.879 1.00 0.30 N ATOM 851 CA CYS A 57 9.606 1.412 1.079 1.00 0.33 C ATOM 852 C CYS A 57 10.632 1.600 -0.037 1.00 0.43 C ATOM 853 O CYS A 57 11.487 0.744 -0.256 1.00 0.61 O ATOM 854 CB CYS A 57 8.237 1.016 0.507 1.00 0.34 C ATOM 855 SG CYS A 57 8.113 -0.683 -0.149 1.00 0.56 S ATOM 0 H CYS A 57 8.623 3.168 1.665 1.00 0.30 H new ATOM 0 HA CYS A 57 9.977 0.611 1.718 1.00 0.33 H new ATOM 0 HB2 CYS A 57 7.488 1.139 1.289 1.00 0.34 H new ATOM 0 HB3 CYS A 57 7.982 1.713 -0.291 1.00 0.34 H new ATOM 860 N VAL A 58 10.581 2.737 -0.716 1.00 0.37 N ATOM 861 CA VAL A 58 11.440 2.958 -1.868 1.00 0.46 C ATOM 862 C VAL A 58 12.877 3.311 -1.459 1.00 0.54 C ATOM 863 O VAL A 58 13.814 2.920 -2.151 1.00 0.62 O ATOM 864 CB VAL A 58 10.855 4.028 -2.829 1.00 0.46 C ATOM 865 CG1 VAL A 58 11.905 4.527 -3.811 1.00 0.58 C ATOM 866 CG2 VAL A 58 9.661 3.455 -3.584 1.00 0.47 C ATOM 0 H VAL A 58 9.959 3.514 -0.491 1.00 0.37 H new ATOM 0 HA VAL A 58 11.479 2.013 -2.410 1.00 0.46 H new ATOM 0 HB VAL A 58 10.528 4.877 -2.228 1.00 0.46 H new ATOM 0 HG11 VAL A 58 11.462 5.275 -4.469 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.734 4.973 -3.262 1.00 0.58 H new ATOM 0 HG13 VAL A 58 12.272 3.691 -4.407 1.00 0.58 H new ATOM 0 HG21 VAL A 58 9.257 4.213 -4.256 1.00 0.47 H new ATOM 0 HG22 VAL A 58 9.979 2.589 -4.164 1.00 0.47 H new ATOM 0 HG23 VAL A 58 8.892 3.153 -2.873 1.00 0.47 H new ATOM 876 N THR A 59 13.077 4.022 -0.342 1.00 0.56 N ATOM 877 CA THR A 59 14.446 4.319 0.083 1.00 0.70 C ATOM 878 C THR A 59 15.153 3.058 0.542 1.00 0.78 C ATOM 879 O THR A 59 16.321 2.824 0.225 1.00 0.95 O ATOM 880 CB THR A 59 14.523 5.345 1.217 1.00 0.91 C ATOM 881 OG1 THR A 59 13.827 4.869 2.374 1.00 1.11 O ATOM 882 CG2 THR A 59 13.966 6.685 0.772 1.00 0.99 C ATOM 0 H THR A 59 12.340 4.388 0.261 1.00 0.56 H new ATOM 0 HA THR A 59 14.934 4.743 -0.794 1.00 0.70 H new ATOM 0 HB THR A 59 15.572 5.484 1.479 1.00 0.91 H new ATOM 0 HG1 THR A 59 13.062 5.453 2.559 1.00 1.11 H new ATOM 0 HG21 THR A 59 14.031 7.397 1.594 1.00 0.99 H new ATOM 0 HG22 THR A 59 14.543 7.055 -0.076 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.923 6.566 0.477 1.00 0.99 H new ATOM 890 N ALA A 60 14.435 2.264 1.314 1.00 0.74 N ATOM 891 CA ALA A 60 14.943 0.986 1.789 1.00 0.91 C ATOM 892 C ALA A 60 15.215 0.033 0.626 1.00 0.96 C ATOM 893 O ALA A 60 16.104 -0.814 0.709 1.00 1.14 O ATOM 894 CB ALA A 60 13.971 0.365 2.777 1.00 1.09 C ATOM 0 H ALA A 60 13.490 2.482 1.629 1.00 0.74 H new ATOM 0 HA ALA A 60 15.889 1.166 2.299 1.00 0.91 H new ATOM 0 HB1 ALA A 60 14.365 -0.590 3.123 1.00 1.09 H new ATOM 0 HB2 ALA A 60 13.840 1.034 3.628 1.00 1.09 H new ATOM 0 HB3 ALA A 60 13.009 0.206 2.290 1.00 1.09 H new ATOM 900 N GLU A 61 14.454 0.207 -0.454 1.00 0.97 N ATOM 901 CA GLU A 61 14.587 -0.595 -1.667 1.00 1.21 C ATOM 902 C GLU A 61 14.345 -2.076 -1.401 1.00 1.48 C ATOM 903 O GLU A 61 13.191 -2.518 -1.558 1.00 2.04 O ATOM 904 CB GLU A 61 15.956 -0.383 -2.311 1.00 1.34 C ATOM 905 CG GLU A 61 16.136 0.998 -2.913 1.00 1.55 C ATOM 906 CD GLU A 61 17.375 1.097 -3.774 1.00 2.21 C ATOM 907 OE1 GLU A 61 17.406 0.477 -4.859 1.00 2.51 O ATOM 908 OE2 GLU A 61 18.319 1.813 -3.380 1.00 2.69 O ATOM 909 OXT GLU A 61 15.311 -2.792 -1.052 1.00 1.82 O ATOM 0 H GLU A 61 13.722 0.915 -0.511 1.00 0.97 H new ATOM 0 HA GLU A 61 13.818 -0.257 -2.362 1.00 1.21 H new ATOM 0 HB2 GLU A 61 16.730 -0.547 -1.562 1.00 1.34 H new ATOM 0 HB3 GLU A 61 16.102 -1.132 -3.090 1.00 1.34 H new ATOM 0 HG2 GLU A 61 15.260 1.247 -3.512 1.00 1.55 H new ATOM 0 HG3 GLU A 61 16.194 1.735 -2.112 1.00 1.55 H new