USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.601 K(o=-0.6,f=-4.6!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1.06 K(o=-1.1,f=-0.18) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl -157:sc= -0.119 (180deg=-0.746) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.305 K(o=-0.3,f=-1.2!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 3.207 -10.783 -0.891 1.00 75.31 N ATOM 92 CA GLU A 6 4.359 -9.981 -1.284 1.00 52.33 C ATOM 93 C GLU A 6 5.541 -10.871 -1.655 1.00 70.35 C ATOM 94 O GLU A 6 6.306 -11.299 -0.791 1.00 30.20 O ATOM 95 CB GLU A 6 4.757 -9.031 -0.152 1.00 61.24 C ATOM 96 CG GLU A 6 4.795 -9.695 1.214 1.00 63.12 C ATOM 97 CD GLU A 6 5.064 -8.709 2.334 1.00 25.21 C ATOM 98 OE1 GLU A 6 6.243 -8.558 2.720 1.00 34.44 O ATOM 99 OE2 GLU A 6 4.098 -8.089 2.824 1.00 20.15 O ATOM 0 HA GLU A 6 4.079 -9.395 -2.159 1.00 52.33 H new ATOM 0 HB2 GLU A 6 5.739 -8.611 -0.370 1.00 61.24 H new ATOM 0 HB3 GLU A 6 4.053 -8.199 -0.123 1.00 61.24 H new ATOM 0 HG2 GLU A 6 3.845 -10.196 1.397 1.00 63.12 H new ATOM 0 HG3 GLU A 6 5.567 -10.464 1.219 1.00 63.12 H new ATOM 106 N VAL A 7 5.684 -11.147 -2.948 1.00 34.20 N ATOM 107 CA VAL A 7 6.772 -11.986 -3.435 1.00 60.21 C ATOM 108 C VAL A 7 8.116 -11.515 -2.890 1.00 55.43 C ATOM 109 O VAL A 7 9.026 -12.315 -2.676 1.00 2.13 O ATOM 110 CB VAL A 7 6.829 -11.994 -4.974 1.00 71.23 C ATOM 111 CG1 VAL A 7 7.908 -12.948 -5.464 1.00 0.21 C ATOM 112 CG2 VAL A 7 5.473 -12.367 -5.555 1.00 41.31 C ATOM 0 H VAL A 7 5.060 -10.801 -3.677 1.00 34.20 H new ATOM 0 HA VAL A 7 6.574 -12.998 -3.081 1.00 60.21 H new ATOM 0 HB VAL A 7 7.082 -10.990 -5.316 1.00 71.23 H new ATOM 0 HG11 VAL A 7 7.933 -12.940 -6.554 1.00 0.21 H new ATOM 0 HG12 VAL A 7 8.876 -12.632 -5.076 1.00 0.21 H new ATOM 0 HG13 VAL A 7 7.688 -13.957 -5.114 1.00 0.21 H new ATOM 0 HG21 VAL A 7 5.531 -12.368 -6.643 1.00 41.31 H new ATOM 0 HG22 VAL A 7 5.188 -13.360 -5.206 1.00 41.31 H new ATOM 0 HG23 VAL A 7 4.727 -11.641 -5.232 1.00 41.31 H new ATOM 122 N PHE A 8 8.232 -10.210 -2.668 1.00 3.43 N ATOM 123 CA PHE A 8 9.465 -9.630 -2.148 1.00 24.21 C ATOM 124 C PHE A 8 9.897 -10.332 -0.863 1.00 54.42 C ATOM 125 O PHE A 8 11.085 -10.553 -0.633 1.00 60.12 O ATOM 126 CB PHE A 8 9.281 -8.134 -1.888 1.00 13.31 C ATOM 127 CG PHE A 8 8.834 -7.365 -3.099 1.00 65.50 C ATOM 128 CD1 PHE A 8 7.495 -7.069 -3.293 1.00 40.00 C ATOM 129 CD2 PHE A 8 9.755 -6.940 -4.044 1.00 34.32 C ATOM 130 CE1 PHE A 8 7.081 -6.362 -4.406 1.00 41.13 C ATOM 131 CE2 PHE A 8 9.347 -6.233 -5.159 1.00 13.44 C ATOM 132 CZ PHE A 8 8.008 -5.944 -5.341 1.00 22.13 C ATOM 0 H PHE A 8 7.488 -9.534 -2.840 1.00 3.43 H new ATOM 0 HA PHE A 8 10.245 -9.768 -2.897 1.00 24.21 H new ATOM 0 HB2 PHE A 8 8.549 -7.999 -1.091 1.00 13.31 H new ATOM 0 HB3 PHE A 8 10.222 -7.717 -1.530 1.00 13.31 H new ATOM 0 HD1 PHE A 8 6.766 -7.395 -2.566 1.00 40.00 H new ATOM 0 HD2 PHE A 8 10.803 -7.164 -3.907 1.00 34.32 H new ATOM 0 HE1 PHE A 8 6.034 -6.137 -4.545 1.00 41.13 H new ATOM 0 HE2 PHE A 8 10.074 -5.907 -5.888 1.00 13.44 H new ATOM 0 HZ PHE A 8 7.687 -5.393 -6.212 1.00 22.13 H new ATOM 142 N ALA A 9 8.921 -10.678 -0.029 1.00 45.22 N ATOM 143 CA ALA A 9 9.199 -11.355 1.231 1.00 31.03 C ATOM 144 C ALA A 9 9.592 -12.810 0.998 1.00 0.21 C ATOM 145 O ALA A 9 10.290 -13.411 1.814 1.00 60.32 O ATOM 146 CB ALA A 9 7.990 -11.274 2.151 1.00 34.12 C ATOM 0 H ALA A 9 7.932 -10.500 -0.204 1.00 45.22 H new ATOM 0 HA ALA A 9 10.040 -10.851 1.708 1.00 31.03 H new ATOM 0 HB1 ALA A 9 8.211 -11.784 3.089 1.00 34.12 H new ATOM 0 HB2 ALA A 9 7.756 -10.229 2.353 1.00 34.12 H new ATOM 0 HB3 ALA A 9 7.135 -11.751 1.672 1.00 34.12 H new ATOM 152 N GLN A 10 9.139 -13.369 -0.119 1.00 52.54 N ATOM 153 CA GLN A 10 9.443 -14.754 -0.458 1.00 51.21 C ATOM 154 C GLN A 10 10.949 -14.993 -0.471 1.00 41.14 C ATOM 155 O GLN A 10 11.412 -16.113 -0.258 1.00 62.41 O ATOM 156 CB GLN A 10 8.846 -15.111 -1.820 1.00 52.24 C ATOM 157 CG GLN A 10 8.862 -16.601 -2.120 1.00 35.11 C ATOM 158 CD GLN A 10 7.868 -16.990 -3.197 1.00 31.54 C ATOM 159 OE1 GLN A 10 8.186 -16.974 -4.386 1.00 73.01 O ATOM 160 NE2 GLN A 10 6.656 -17.344 -2.784 1.00 62.14 N ATOM 0 H GLN A 10 8.560 -12.884 -0.805 1.00 52.54 H new ATOM 0 HA GLN A 10 8.999 -15.394 0.304 1.00 51.21 H new ATOM 0 HB2 GLN A 10 7.818 -14.751 -1.862 1.00 52.24 H new ATOM 0 HB3 GLN A 10 9.399 -14.586 -2.599 1.00 52.24 H new ATOM 0 HG2 GLN A 10 9.864 -16.894 -2.433 1.00 35.11 H new ATOM 0 HG3 GLN A 10 8.638 -17.154 -1.208 1.00 35.11 H new ATOM 0 HE21 GLN A 10 6.436 -17.343 -1.788 1.00 62.14 H new ATOM 0 HE22 GLN A 10 5.945 -17.617 -3.463 1.00 62.14 H new ATOM 169 N VAL A 11 11.709 -13.932 -0.724 1.00 25.21 N ATOM 170 CA VAL A 11 13.164 -14.026 -0.764 1.00 71.54 C ATOM 171 C VAL A 11 13.709 -14.664 0.509 1.00 50.33 C ATOM 172 O VAL A 11 14.743 -15.331 0.489 1.00 62.42 O ATOM 173 CB VAL A 11 13.811 -12.641 -0.950 1.00 21.22 C ATOM 174 CG1 VAL A 11 13.559 -11.767 0.269 1.00 43.51 C ATOM 175 CG2 VAL A 11 15.302 -12.782 -1.217 1.00 2.34 C ATOM 0 H VAL A 11 11.342 -12.998 -0.904 1.00 25.21 H new ATOM 0 HA VAL A 11 13.417 -14.654 -1.618 1.00 71.54 H new ATOM 0 HB VAL A 11 13.355 -12.158 -1.814 1.00 21.22 H new ATOM 0 HG11 VAL A 11 14.023 -10.792 0.120 1.00 43.51 H new ATOM 0 HG12 VAL A 11 12.486 -11.640 0.410 1.00 43.51 H new ATOM 0 HG13 VAL A 11 13.987 -12.242 1.152 1.00 43.51 H new ATOM 0 HG21 VAL A 11 15.744 -11.794 -1.346 1.00 2.34 H new ATOM 0 HG22 VAL A 11 15.777 -13.284 -0.374 1.00 2.34 H new ATOM 0 HG23 VAL A 11 15.456 -13.369 -2.122 1.00 2.34 H new ATOM 185 N LYS A 12 13.006 -14.454 1.617 1.00 41.34 N ATOM 186 CA LYS A 12 13.417 -15.009 2.901 1.00 41.42 C ATOM 187 C LYS A 12 13.365 -16.533 2.876 1.00 5.15 C ATOM 188 O LYS A 12 14.164 -17.200 3.534 1.00 52.21 O ATOM 189 CB LYS A 12 12.521 -14.475 4.021 1.00 73.25 C ATOM 190 CG LYS A 12 11.130 -15.085 4.029 1.00 72.31 C ATOM 191 CD LYS A 12 11.051 -16.281 4.963 1.00 20.12 C ATOM 192 CE LYS A 12 10.688 -15.859 6.379 1.00 75.53 C ATOM 193 NZ LYS A 12 9.996 -16.949 7.122 1.00 71.14 N ATOM 0 H LYS A 12 12.148 -13.903 1.651 1.00 41.34 H new ATOM 0 HA LYS A 12 14.446 -14.701 3.090 1.00 41.42 H new ATOM 0 HB2 LYS A 12 12.999 -14.669 4.981 1.00 73.25 H new ATOM 0 HB3 LYS A 12 12.434 -13.393 3.921 1.00 73.25 H new ATOM 0 HG2 LYS A 12 10.404 -14.333 4.337 1.00 72.31 H new ATOM 0 HG3 LYS A 12 10.861 -15.393 3.019 1.00 72.31 H new ATOM 0 HD2 LYS A 12 10.308 -16.986 4.591 1.00 20.12 H new ATOM 0 HD3 LYS A 12 12.009 -16.801 4.971 1.00 20.12 H new ATOM 0 HE2 LYS A 12 11.592 -15.571 6.915 1.00 75.53 H new ATOM 0 HE3 LYS A 12 10.045 -14.979 6.342 1.00 75.53 H new ATOM 0 HZ1 LYS A 12 9.765 -16.623 8.082 1.00 71.14 H new ATOM 0 HZ2 LYS A 12 9.120 -17.207 6.624 1.00 71.14 H new ATOM 0 HZ3 LYS A 12 10.619 -17.780 7.179 1.00 71.14 H new ATOM 207 N GLN A 13 12.423 -17.076 2.114 1.00 75.44 N ATOM 208 CA GLN A 13 12.269 -18.522 2.004 1.00 74.21 C ATOM 209 C GLN A 13 13.577 -19.178 1.574 1.00 12.12 C ATOM 210 O GLN A 13 13.887 -20.295 1.987 1.00 4.21 O ATOM 211 CB GLN A 13 11.161 -18.864 1.006 1.00 60.21 C ATOM 212 CG GLN A 13 9.800 -18.310 1.394 1.00 11.21 C ATOM 213 CD GLN A 13 9.128 -19.121 2.484 1.00 24.42 C ATOM 214 OE1 GLN A 13 9.326 -18.869 3.673 1.00 23.41 O ATOM 215 NE2 GLN A 13 8.328 -20.103 2.084 1.00 1.22 N ATOM 0 H GLN A 13 11.754 -16.537 1.563 1.00 75.44 H new ATOM 0 HA GLN A 13 11.996 -18.908 2.986 1.00 74.21 H new ATOM 0 HB2 GLN A 13 11.435 -18.477 0.025 1.00 60.21 H new ATOM 0 HB3 GLN A 13 11.090 -19.948 0.912 1.00 60.21 H new ATOM 0 HG2 GLN A 13 9.914 -17.280 1.731 1.00 11.21 H new ATOM 0 HG3 GLN A 13 9.157 -18.288 0.514 1.00 11.21 H new ATOM 0 HE21 GLN A 13 8.193 -20.277 1.088 1.00 1.22 H new ATOM 0 HE22 GLN A 13 7.849 -20.683 2.773 1.00 1.22 H new ATOM 224 N MET A 14 14.339 -18.476 0.742 1.00 4.13 N ATOM 225 CA MET A 14 15.615 -18.990 0.257 1.00 30.24 C ATOM 226 C MET A 14 16.603 -19.164 1.406 1.00 4.32 C ATOM 227 O MET A 14 17.272 -18.212 1.811 1.00 30.54 O ATOM 228 CB MET A 14 16.201 -18.049 -0.797 1.00 72.42 C ATOM 229 CG MET A 14 17.130 -18.742 -1.781 1.00 21.24 C ATOM 230 SD MET A 14 18.236 -17.592 -2.620 1.00 3.45 S ATOM 231 CE MET A 14 18.112 -18.173 -4.309 1.00 30.30 C ATOM 0 H MET A 14 14.096 -17.550 0.390 1.00 4.13 H new ATOM 0 HA MET A 14 15.437 -19.965 -0.196 1.00 30.24 H new ATOM 0 HB2 MET A 14 15.385 -17.581 -1.348 1.00 72.42 H new ATOM 0 HB3 MET A 14 16.747 -17.250 -0.296 1.00 72.42 H new ATOM 0 HG2 MET A 14 17.722 -19.489 -1.252 1.00 21.24 H new ATOM 0 HG3 MET A 14 16.535 -19.275 -2.523 1.00 21.24 H new ATOM 0 HE1 MET A 14 18.743 -17.559 -4.952 1.00 30.30 H new ATOM 0 HE2 MET A 14 18.441 -19.211 -4.362 1.00 30.30 H new ATOM 0 HE3 MET A 14 17.077 -18.103 -4.643 1.00 30.30 H new ATOM 696 N SER A 42 28.494 -66.906 -6.383 1.00 61.50 N ATOM 697 CA SER A 42 27.202 -67.108 -7.029 1.00 23.13 C ATOM 698 C SER A 42 26.991 -68.579 -7.374 1.00 23.20 C ATOM 699 O SER A 42 27.703 -69.142 -8.206 1.00 51.34 O ATOM 700 CB SER A 42 27.103 -66.256 -8.295 1.00 51.14 C ATOM 701 OG SER A 42 25.790 -66.285 -8.828 1.00 10.12 O ATOM 0 HA SER A 42 26.423 -66.801 -6.331 1.00 23.13 H new ATOM 0 HB2 SER A 42 27.384 -65.228 -8.068 1.00 51.14 H new ATOM 0 HB3 SER A 42 27.809 -66.622 -9.040 1.00 51.14 H new ATOM 0 HG SER A 42 25.753 -65.731 -9.636 1.00 10.12 H new ATOM 707 N PHE A 43 26.008 -69.197 -6.728 1.00 11.21 N ATOM 708 CA PHE A 43 25.702 -70.603 -6.965 1.00 4.14 C ATOM 709 C PHE A 43 25.045 -70.795 -8.328 1.00 43.44 C ATOM 710 O PHE A 43 25.160 -71.857 -8.940 1.00 51.14 O ATOM 711 CB PHE A 43 24.785 -71.140 -5.864 1.00 50.20 C ATOM 712 CG PHE A 43 23.466 -70.426 -5.782 1.00 1.33 C ATOM 713 CD1 PHE A 43 22.399 -70.819 -6.573 1.00 64.53 C ATOM 714 CD2 PHE A 43 23.293 -69.360 -4.913 1.00 24.21 C ATOM 715 CE1 PHE A 43 21.184 -70.165 -6.500 1.00 3.22 C ATOM 716 CE2 PHE A 43 22.081 -68.702 -4.835 1.00 34.03 C ATOM 717 CZ PHE A 43 21.025 -69.104 -5.630 1.00 2.01 C ATOM 0 H PHE A 43 25.409 -68.746 -6.036 1.00 11.21 H new ATOM 0 HA PHE A 43 26.639 -71.160 -6.952 1.00 4.14 H new ATOM 0 HB2 PHE A 43 24.605 -72.201 -6.038 1.00 50.20 H new ATOM 0 HB3 PHE A 43 25.295 -71.056 -4.904 1.00 50.20 H new ATOM 0 HD1 PHE A 43 22.518 -71.647 -7.256 1.00 64.53 H new ATOM 0 HD2 PHE A 43 24.115 -69.040 -4.290 1.00 24.21 H new ATOM 0 HE1 PHE A 43 20.360 -70.483 -7.122 1.00 3.22 H new ATOM 0 HE2 PHE A 43 21.959 -67.874 -4.153 1.00 34.03 H new ATOM 0 HZ PHE A 43 20.077 -68.590 -5.571 1.00 2.01 H new ATOM 727 N ILE A 44 24.357 -69.759 -8.797 1.00 71.44 N ATOM 728 CA ILE A 44 23.682 -69.813 -10.088 1.00 61.23 C ATOM 729 C ILE A 44 24.647 -70.223 -11.196 1.00 55.22 C ATOM 730 O ILE A 44 24.252 -70.864 -12.170 1.00 1.24 O ATOM 731 CB ILE A 44 23.049 -68.456 -10.450 1.00 22.44 C ATOM 732 CG1 ILE A 44 22.050 -68.032 -9.371 1.00 51.25 C ATOM 733 CG2 ILE A 44 22.369 -68.534 -11.808 1.00 65.14 C ATOM 734 CD1 ILE A 44 21.404 -66.691 -9.641 1.00 11.22 C ATOM 0 H ILE A 44 24.252 -68.873 -8.303 1.00 71.44 H new ATOM 0 HA ILE A 44 22.894 -70.561 -10.001 1.00 61.23 H new ATOM 0 HB ILE A 44 23.838 -67.706 -10.504 1.00 22.44 H new ATOM 0 HG12 ILE A 44 21.272 -68.791 -9.289 1.00 51.25 H new ATOM 0 HG13 ILE A 44 22.561 -67.993 -8.409 1.00 51.25 H new ATOM 0 HG21 ILE A 44 21.927 -67.568 -12.049 1.00 65.14 H new ATOM 0 HG22 ILE A 44 23.104 -68.797 -12.569 1.00 65.14 H new ATOM 0 HG23 ILE A 44 21.588 -69.294 -11.781 1.00 65.14 H new ATOM 0 HD11 ILE A 44 20.708 -66.454 -8.836 1.00 11.22 H new ATOM 0 HD12 ILE A 44 22.173 -65.921 -9.694 1.00 11.22 H new ATOM 0 HD13 ILE A 44 20.865 -66.731 -10.587 1.00 11.22 H new ATOM 746 N GLU A 45 25.913 -69.849 -11.039 1.00 74.22 N ATOM 747 CA GLU A 45 26.934 -70.179 -12.027 1.00 33.14 C ATOM 748 C GLU A 45 26.966 -71.681 -12.295 1.00 10.01 C ATOM 749 O GLU A 45 27.204 -72.116 -13.422 1.00 25.14 O ATOM 750 CB GLU A 45 28.308 -69.706 -11.549 1.00 42.53 C ATOM 751 CG GLU A 45 29.443 -70.091 -12.484 1.00 12.53 C ATOM 752 CD GLU A 45 30.652 -69.188 -12.335 1.00 65.32 C ATOM 753 OE1 GLU A 45 30.900 -68.710 -11.208 1.00 43.04 O ATOM 754 OE2 GLU A 45 31.351 -68.960 -13.345 1.00 32.21 O ATOM 0 H GLU A 45 26.256 -69.318 -10.238 1.00 74.22 H new ATOM 0 HA GLU A 45 26.684 -69.667 -12.956 1.00 33.14 H new ATOM 0 HB2 GLU A 45 28.292 -68.622 -11.438 1.00 42.53 H new ATOM 0 HB3 GLU A 45 28.504 -70.124 -10.562 1.00 42.53 H new ATOM 0 HG2 GLU A 45 29.737 -71.122 -12.287 1.00 12.53 H new ATOM 0 HG3 GLU A 45 29.089 -70.052 -13.514 1.00 12.53 H new ATOM 761 N ASP A 46 26.725 -72.467 -11.252 1.00 30.42 N ATOM 762 CA ASP A 46 26.726 -73.921 -11.374 1.00 13.34 C ATOM 763 C ASP A 46 25.405 -74.418 -11.953 1.00 61.00 C ATOM 764 O ASP A 46 25.348 -75.480 -12.574 1.00 21.41 O ATOM 765 CB ASP A 46 26.975 -74.568 -10.010 1.00 52.14 C ATOM 766 CG ASP A 46 27.331 -76.037 -10.124 1.00 21.15 C ATOM 767 OD1 ASP A 46 28.530 -76.368 -10.005 1.00 33.23 O ATOM 768 OD2 ASP A 46 26.412 -76.856 -10.330 1.00 75.00 O ATOM 0 H ASP A 46 26.526 -72.123 -10.313 1.00 30.42 H new ATOM 0 HA ASP A 46 27.530 -74.204 -12.054 1.00 13.34 H new ATOM 0 HB2 ASP A 46 27.782 -74.040 -9.502 1.00 52.14 H new ATOM 0 HB3 ASP A 46 26.084 -74.460 -9.391 1.00 52.14 H new ATOM 773 N LEU A 47 24.345 -73.645 -11.745 1.00 43.54 N ATOM 774 CA LEU A 47 23.024 -74.007 -12.246 1.00 52.42 C ATOM 775 C LEU A 47 22.959 -73.866 -13.764 1.00 1.53 C ATOM 776 O LEU A 47 22.167 -74.536 -14.427 1.00 61.21 O ATOM 777 CB LEU A 47 21.952 -73.131 -11.595 1.00 42.40 C ATOM 778 CG LEU A 47 21.140 -73.784 -10.476 1.00 3.41 C ATOM 779 CD1 LEU A 47 21.822 -73.579 -9.132 1.00 44.41 C ATOM 780 CD2 LEU A 47 19.725 -73.225 -10.448 1.00 71.53 C ATOM 0 H LEU A 47 24.375 -72.763 -11.233 1.00 43.54 H new ATOM 0 HA LEU A 47 22.839 -75.050 -11.988 1.00 52.42 H new ATOM 0 HB2 LEU A 47 22.434 -72.239 -11.194 1.00 42.40 H new ATOM 0 HB3 LEU A 47 21.262 -72.799 -12.371 1.00 42.40 H new ATOM 0 HG LEU A 47 21.083 -74.855 -10.672 1.00 3.41 H new ATOM 0 HD11 LEU A 47 21.230 -74.050 -8.348 1.00 44.41 H new ATOM 0 HD12 LEU A 47 22.815 -74.027 -9.156 1.00 44.41 H new ATOM 0 HD13 LEU A 47 21.911 -72.512 -8.928 1.00 44.41 H new ATOM 0 HD21 LEU A 47 19.162 -73.701 -9.646 1.00 71.53 H new ATOM 0 HD22 LEU A 47 19.762 -72.149 -10.277 1.00 71.53 H new ATOM 0 HD23 LEU A 47 19.236 -73.424 -11.402 1.00 71.53 H new ATOM 792 N LEU A 48 23.798 -72.991 -14.307 1.00 62.05 N ATOM 793 CA LEU A 48 23.839 -72.763 -15.748 1.00 35.21 C ATOM 794 C LEU A 48 24.091 -74.067 -16.499 1.00 15.15 C ATOM 795 O LEU A 48 23.716 -74.208 -17.663 1.00 13.52 O ATOM 796 CB LEU A 48 24.926 -71.744 -16.093 1.00 22.43 C ATOM 797 CG LEU A 48 24.839 -71.114 -17.483 1.00 60.21 C ATOM 798 CD1 LEU A 48 23.527 -70.362 -17.647 1.00 63.52 C ATOM 799 CD2 LEU A 48 26.021 -70.186 -17.723 1.00 61.53 C ATOM 0 H LEU A 48 24.459 -72.428 -13.772 1.00 62.05 H new ATOM 0 HA LEU A 48 22.870 -72.369 -16.056 1.00 35.21 H new ATOM 0 HB2 LEU A 48 24.896 -70.945 -15.352 1.00 22.43 H new ATOM 0 HB3 LEU A 48 25.896 -72.231 -15.997 1.00 22.43 H new ATOM 0 HG LEU A 48 24.872 -71.912 -18.225 1.00 60.21 H new ATOM 0 HD11 LEU A 48 23.483 -69.920 -18.642 1.00 63.52 H new ATOM 0 HD12 LEU A 48 22.693 -71.053 -17.519 1.00 63.52 H new ATOM 0 HD13 LEU A 48 23.463 -69.574 -16.897 1.00 63.52 H new ATOM 0 HD21 LEU A 48 25.942 -69.746 -18.717 1.00 61.53 H new ATOM 0 HD22 LEU A 48 26.019 -69.393 -16.975 1.00 61.53 H new ATOM 0 HD23 LEU A 48 26.949 -70.753 -17.649 1.00 61.53 H new ATOM 811 N PHE A 49 24.726 -75.019 -15.823 1.00 40.05 N ATOM 812 CA PHE A 49 25.027 -76.312 -16.426 1.00 60.40 C ATOM 813 C PHE A 49 23.758 -76.974 -16.956 1.00 2.01 C ATOM 814 O PHE A 49 23.808 -77.786 -17.879 1.00 50.40 O ATOM 815 CB PHE A 49 25.706 -77.229 -15.406 1.00 14.33 C ATOM 816 CG PHE A 49 27.205 -77.135 -15.419 1.00 54.14 C ATOM 817 CD1 PHE A 49 27.955 -77.953 -16.248 1.00 45.44 C ATOM 818 CD2 PHE A 49 27.863 -76.229 -14.603 1.00 32.51 C ATOM 819 CE1 PHE A 49 29.335 -77.869 -16.264 1.00 1.31 C ATOM 820 CE2 PHE A 49 29.242 -76.141 -14.614 1.00 51.23 C ATOM 821 CZ PHE A 49 29.979 -76.962 -15.445 1.00 20.22 C ATOM 0 H PHE A 49 25.042 -74.919 -14.858 1.00 40.05 H new ATOM 0 HA PHE A 49 25.705 -76.145 -17.263 1.00 60.40 H new ATOM 0 HB2 PHE A 49 25.343 -76.981 -14.409 1.00 14.33 H new ATOM 0 HB3 PHE A 49 25.413 -78.260 -15.605 1.00 14.33 H new ATOM 0 HD1 PHE A 49 27.456 -78.665 -16.889 1.00 45.44 H new ATOM 0 HD2 PHE A 49 27.292 -75.585 -13.951 1.00 32.51 H new ATOM 0 HE1 PHE A 49 29.908 -78.511 -16.916 1.00 1.31 H new ATOM 0 HE2 PHE A 49 29.743 -75.431 -13.973 1.00 51.23 H new ATOM 0 HZ PHE A 49 31.057 -76.895 -15.454 1.00 20.22 H new ATOM 831 N ASN A 50 22.622 -76.621 -16.364 1.00 1.44 N ATOM 832 CA ASN A 50 21.340 -77.180 -16.774 1.00 74.45 C ATOM 833 C ASN A 50 21.134 -77.024 -18.278 1.00 43.41 C ATOM 834 O ASN A 50 20.458 -77.834 -18.912 1.00 23.32 O ATOM 835 CB ASN A 50 20.197 -76.500 -16.019 1.00 12.44 C ATOM 836 CG ASN A 50 19.780 -75.189 -16.658 1.00 64.23 C ATOM 837 OD1 ASN A 50 18.632 -75.024 -17.071 1.00 63.43 O ATOM 838 ND2 ASN A 50 20.715 -74.249 -16.743 1.00 74.32 N ATOM 0 H ASN A 50 22.564 -75.950 -15.598 1.00 1.44 H new ATOM 0 HA ASN A 50 21.343 -78.243 -16.533 1.00 74.45 H new ATOM 0 HB2 ASN A 50 19.339 -77.172 -15.982 1.00 12.44 H new ATOM 0 HB3 ASN A 50 20.504 -76.318 -14.989 1.00 12.44 H new ATOM 0 HD21 ASN A 50 20.494 -73.347 -17.164 1.00 74.32 H new ATOM 0 HD22 ASN A 50 21.654 -74.430 -16.387 1.00 74.32 H new ATOM 845 N LYS A 51 21.723 -75.975 -18.844 1.00 30.31 N ATOM 846 CA LYS A 51 21.607 -75.712 -20.273 1.00 45.52 C ATOM 847 C LYS A 51 22.804 -76.279 -21.030 1.00 23.03 C ATOM 848 O LYS A 51 23.255 -75.703 -22.020 1.00 25.12 O ATOM 849 CB LYS A 51 21.497 -74.206 -20.528 1.00 32.53 C ATOM 850 CG LYS A 51 20.395 -73.834 -21.504 1.00 72.13 C ATOM 851 CD LYS A 51 19.135 -73.391 -20.780 1.00 55.24 C ATOM 852 CE LYS A 51 18.291 -72.466 -21.645 1.00 21.30 C ATOM 853 NZ LYS A 51 16.849 -72.526 -21.278 1.00 2.22 N ATOM 0 H LYS A 51 22.285 -75.294 -18.334 1.00 30.31 H new ATOM 0 HA LYS A 51 20.704 -76.204 -20.635 1.00 45.52 H new ATOM 0 HB2 LYS A 51 21.319 -73.698 -19.580 1.00 32.53 H new ATOM 0 HB3 LYS A 51 22.449 -73.840 -20.912 1.00 32.53 H new ATOM 0 HG2 LYS A 51 20.741 -73.033 -22.157 1.00 72.13 H new ATOM 0 HG3 LYS A 51 20.168 -74.689 -22.141 1.00 72.13 H new ATOM 0 HD2 LYS A 51 18.548 -74.266 -20.501 1.00 55.24 H new ATOM 0 HD3 LYS A 51 19.406 -72.880 -19.856 1.00 55.24 H new ATOM 0 HE2 LYS A 51 18.650 -71.442 -21.540 1.00 21.30 H new ATOM 0 HE3 LYS A 51 18.411 -72.740 -22.693 1.00 21.30 H new ATOM 0 HZ1 LYS A 51 16.308 -71.882 -21.890 1.00 2.22 H new ATOM 0 HZ2 LYS A 51 16.499 -73.497 -21.403 1.00 2.22 H new ATOM 0 HZ3 LYS A 51 16.731 -72.240 -20.285 1.00 2.22 H new ATOM 897 N LEU A 54 22.235 -78.417 -24.619 1.00 54.42 N ATOM 898 CA LEU A 54 22.246 -77.673 -25.874 1.00 73.03 C ATOM 899 C LEU A 54 23.400 -78.123 -26.764 1.00 20.42 C ATOM 900 O LEU A 54 23.308 -78.073 -27.990 1.00 31.41 O ATOM 901 CB LEU A 54 22.354 -76.172 -25.600 1.00 31.13 C ATOM 902 CG LEU A 54 22.411 -75.267 -26.831 1.00 15.12 C ATOM 903 CD1 LEU A 54 21.231 -75.542 -27.750 1.00 52.12 C ATOM 904 CD2 LEU A 54 22.436 -73.803 -26.416 1.00 32.13 C ATOM 0 HA LEU A 54 21.310 -77.874 -26.395 1.00 73.03 H new ATOM 0 HB2 LEU A 54 21.500 -75.872 -24.992 1.00 31.13 H new ATOM 0 HB3 LEU A 54 23.248 -75.996 -25.002 1.00 31.13 H new ATOM 0 HG LEU A 54 23.329 -75.485 -27.377 1.00 15.12 H new ATOM 0 HD11 LEU A 54 21.288 -74.889 -28.621 1.00 52.12 H new ATOM 0 HD12 LEU A 54 21.257 -76.582 -28.074 1.00 52.12 H new ATOM 0 HD13 LEU A 54 20.301 -75.352 -27.214 1.00 52.12 H new ATOM 0 HD21 LEU A 54 22.477 -73.173 -27.305 1.00 32.13 H new ATOM 0 HD22 LEU A 54 21.536 -73.571 -25.848 1.00 32.13 H new ATOM 0 HD23 LEU A 54 23.314 -73.615 -25.798 1.00 32.13 H new ATOM 916 N ALA A 55 24.486 -78.565 -26.137 1.00 73.02 N ATOM 917 CA ALA A 55 25.656 -79.028 -26.872 1.00 23.42 C ATOM 918 C ALA A 55 25.441 -80.437 -27.415 1.00 43.12 C ATOM 919 O ALA A 55 25.884 -80.762 -28.517 1.00 5.12 O ATOM 920 CB ALA A 55 26.889 -78.987 -25.981 1.00 10.21 C ATOM 0 H ALA A 55 24.579 -78.612 -25.122 1.00 73.02 H new ATOM 0 HA ALA A 55 25.810 -78.360 -27.719 1.00 23.42 H new ATOM 0 HB1 ALA A 55 27.756 -79.335 -26.543 1.00 10.21 H new ATOM 0 HB2 ALA A 55 27.061 -77.964 -25.645 1.00 10.21 H new ATOM 0 HB3 ALA A 55 26.734 -79.632 -25.116 1.00 10.21 H new ATOM 926 N ASP A 56 24.760 -81.269 -26.636 1.00 14.04 N ATOM 927 CA ASP A 56 24.486 -82.643 -27.039 1.00 74.31 C ATOM 928 C ASP A 56 23.532 -82.680 -28.229 1.00 60.33 C ATOM 929 O ASP A 56 23.618 -83.566 -29.079 1.00 23.31 O ATOM 930 CB ASP A 56 23.893 -83.432 -25.870 1.00 61.04 C ATOM 931 CG ASP A 56 24.859 -83.560 -24.709 1.00 64.13 C ATOM 932 OD1 ASP A 56 25.041 -82.566 -23.976 1.00 2.43 O ATOM 933 OD2 ASP A 56 25.433 -84.655 -24.534 1.00 3.05 O ATOM 0 H ASP A 56 24.387 -81.016 -25.721 1.00 14.04 H new ATOM 0 HA ASP A 56 25.428 -83.103 -27.337 1.00 74.31 H new ATOM 0 HB2 ASP A 56 22.982 -82.940 -25.528 1.00 61.04 H new ATOM 0 HB3 ASP A 56 23.609 -84.427 -26.214 1.00 61.04 H new ATOM 938 N ALA A 57 22.623 -81.713 -28.283 1.00 14.42 N ATOM 939 CA ALA A 57 21.654 -81.634 -29.369 1.00 34.12 C ATOM 940 C ALA A 57 22.350 -81.613 -30.725 1.00 51.13 C ATOM 941 O ALA A 57 21.777 -82.021 -31.735 1.00 20.35 O ATOM 942 CB ALA A 57 20.776 -80.402 -29.205 1.00 34.33 C ATOM 0 H ALA A 57 22.537 -80.973 -27.587 1.00 14.42 H new ATOM 0 HA ALA A 57 21.025 -82.523 -29.327 1.00 34.12 H new ATOM 0 HB1 ALA A 57 20.057 -80.356 -30.023 1.00 34.33 H new ATOM 0 HB2 ALA A 57 20.243 -80.459 -28.256 1.00 34.33 H new ATOM 0 HB3 ALA A 57 21.398 -79.507 -29.218 1.00 34.33 H new ATOM 948 N GLY A 58 23.590 -81.133 -30.742 1.00 12.13 N ATOM 949 CA GLY A 58 24.343 -81.067 -31.980 1.00 43.42 C ATOM 950 C GLY A 58 24.455 -82.415 -32.664 1.00 1.03 C ATOM 951 O GLY A 58 24.617 -82.490 -33.882 1.00 33.11 O ATOM 0 H GLY A 58 24.086 -80.789 -29.920 1.00 12.13 H new ATOM 0 HA2 GLY A 58 23.863 -80.359 -32.656 1.00 43.42 H new ATOM 0 HA3 GLY A 58 25.342 -80.684 -31.774 1.00 43.42 H new ATOM 955 N PHE A 59 24.371 -83.484 -31.878 1.00 52.52 N ATOM 956 CA PHE A 59 24.466 -84.836 -32.415 1.00 23.24 C ATOM 957 C PHE A 59 23.249 -85.168 -33.272 1.00 73.41 C ATOM 958 O PHE A 59 23.337 -85.953 -34.216 1.00 34.21 O ATOM 959 CB PHE A 59 24.595 -85.851 -31.277 1.00 0.03 C ATOM 960 CG PHE A 59 25.344 -87.094 -31.664 1.00 4.22 C ATOM 961 CD1 PHE A 59 26.717 -87.172 -31.493 1.00 61.41 C ATOM 962 CD2 PHE A 59 24.676 -88.183 -32.199 1.00 21.22 C ATOM 963 CE1 PHE A 59 27.410 -88.315 -31.848 1.00 12.31 C ATOM 964 CE2 PHE A 59 25.363 -89.328 -32.555 1.00 63.20 C ATOM 965 CZ PHE A 59 26.732 -89.394 -32.381 1.00 11.44 C ATOM 0 H PHE A 59 24.237 -83.440 -30.868 1.00 52.52 H new ATOM 0 HA PHE A 59 25.355 -84.889 -33.043 1.00 23.24 H new ATOM 0 HB2 PHE A 59 25.101 -85.379 -30.435 1.00 0.03 H new ATOM 0 HB3 PHE A 59 23.598 -86.129 -30.934 1.00 0.03 H new ATOM 0 HD1 PHE A 59 27.252 -86.331 -31.078 1.00 61.41 H new ATOM 0 HD2 PHE A 59 23.606 -88.137 -32.340 1.00 21.22 H new ATOM 0 HE1 PHE A 59 28.480 -88.364 -31.709 1.00 12.31 H new ATOM 0 HE2 PHE A 59 24.830 -90.171 -32.969 1.00 63.20 H new ATOM 0 HZ PHE A 59 27.271 -90.287 -32.661 1.00 11.44 H new ATOM 975 N MET A 60 22.113 -84.565 -32.936 1.00 22.33 N ATOM 976 CA MET A 60 20.877 -84.796 -33.675 1.00 25.32 C ATOM 977 C MET A 60 21.054 -84.451 -35.150 1.00 52.21 C ATOM 978 O MET A 60 20.410 -85.041 -36.018 1.00 13.21 O ATOM 979 CB MET A 60 19.738 -83.968 -33.078 1.00 3.14 C ATOM 980 CG MET A 60 18.358 -84.534 -33.368 1.00 70.33 C ATOM 981 SD MET A 60 17.047 -83.648 -32.503 1.00 64.13 S ATOM 982 CE MET A 60 17.448 -84.029 -30.800 1.00 21.32 C ATOM 0 H MET A 60 22.023 -83.913 -32.157 1.00 22.33 H new ATOM 0 HA MET A 60 20.627 -85.854 -33.595 1.00 25.32 H new ATOM 0 HB2 MET A 60 19.875 -83.902 -31.999 1.00 3.14 H new ATOM 0 HB3 MET A 60 19.795 -82.952 -33.469 1.00 3.14 H new ATOM 0 HG2 MET A 60 18.171 -84.494 -34.441 1.00 70.33 H new ATOM 0 HG3 MET A 60 18.333 -85.585 -33.079 1.00 70.33 H new ATOM 0 HE1 MET A 60 16.556 -83.921 -30.183 1.00 21.32 H new ATOM 0 HE2 MET A 60 17.814 -85.054 -30.733 1.00 21.32 H new ATOM 0 HE3 MET A 60 18.219 -83.344 -30.446 1.00 21.32 H new ATOM 992 N LYS A 61 21.930 -83.491 -35.428 1.00 32.22 N ATOM 993 CA LYS A 61 22.192 -83.067 -36.798 1.00 21.20 C ATOM 994 C LYS A 61 22.647 -84.245 -37.654 1.00 52.34 C ATOM 995 O LYS A 61 22.194 -84.411 -38.787 1.00 3.43 O ATOM 996 CB LYS A 61 23.256 -81.967 -36.818 1.00 71.24 C ATOM 997 CG LYS A 61 23.263 -81.152 -38.100 1.00 3.00 C ATOM 998 CD LYS A 61 24.085 -79.883 -37.949 1.00 14.54 C ATOM 999 CE LYS A 61 24.430 -79.278 -39.301 1.00 3.23 C ATOM 1000 NZ LYS A 61 25.677 -78.466 -39.243 1.00 2.34 N ATOM 0 H LYS A 61 22.471 -82.992 -34.722 1.00 32.22 H new ATOM 0 HA LYS A 61 21.264 -82.675 -37.215 1.00 21.20 H new ATOM 0 HB2 LYS A 61 23.092 -81.298 -35.973 1.00 71.24 H new ATOM 0 HB3 LYS A 61 24.238 -82.420 -36.680 1.00 71.24 H new ATOM 0 HG2 LYS A 61 23.668 -81.754 -38.913 1.00 3.00 H new ATOM 0 HG3 LYS A 61 22.240 -80.894 -38.374 1.00 3.00 H new ATOM 0 HD2 LYS A 61 23.529 -79.157 -37.355 1.00 14.54 H new ATOM 0 HD3 LYS A 61 25.002 -80.105 -37.404 1.00 14.54 H new ATOM 0 HE2 LYS A 61 24.549 -80.074 -40.036 1.00 3.23 H new ATOM 0 HE3 LYS A 61 23.605 -78.652 -39.640 1.00 3.23 H new ATOM 0 HZ1 LYS A 61 25.878 -78.071 -40.184 1.00 2.34 H new ATOM 0 HZ2 LYS A 61 25.555 -77.691 -38.561 1.00 2.34 H new ATOM 0 HZ3 LYS A 61 26.470 -79.069 -38.944 1.00 2.34 H new ATOM 1014 N GLN A 62 23.542 -85.059 -37.105 1.00 61.12 N ATOM 1015 CA GLN A 62 24.056 -86.221 -37.820 1.00 23.42 C ATOM 1016 C GLN A 62 22.922 -87.157 -38.225 1.00 21.24 C ATOM 1017 O GLN A 62 22.771 -87.494 -39.399 1.00 50.23 O ATOM 1018 CB GLN A 62 25.068 -86.973 -36.953 1.00 45.31 C ATOM 1019 CG GLN A 62 26.375 -86.221 -36.754 1.00 32.24 C ATOM 1020 CD GLN A 62 27.099 -86.635 -35.487 1.00 55.04 C ATOM 1021 OE1 GLN A 62 26.531 -87.306 -34.625 1.00 14.20 O ATOM 1022 NE2 GLN A 62 28.360 -86.236 -35.369 1.00 34.31 N ATOM 0 H GLN A 62 23.926 -84.936 -36.168 1.00 61.12 H new ATOM 0 HA GLN A 62 24.553 -85.869 -38.724 1.00 23.42 H new ATOM 0 HB2 GLN A 62 24.622 -87.174 -35.979 1.00 45.31 H new ATOM 0 HB3 GLN A 62 25.280 -87.939 -37.411 1.00 45.31 H new ATOM 0 HG2 GLN A 62 27.024 -86.395 -37.612 1.00 32.24 H new ATOM 0 HG3 GLN A 62 26.172 -85.151 -36.719 1.00 32.24 H new ATOM 0 HE21 GLN A 62 28.791 -85.681 -36.109 1.00 34.31 H new ATOM 0 HE22 GLN A 62 28.898 -86.484 -34.539 1.00 34.31 H new ATOM 1031 N TYR A 63 22.128 -87.574 -37.245 1.00 31.30 N ATOM 1032 CA TYR A 63 21.009 -88.474 -37.499 1.00 12.22 C ATOM 1033 C TYR A 63 20.049 -87.874 -38.522 1.00 64.45 C ATOM 1034 O TYR A 63 19.345 -88.596 -39.227 1.00 15.04 O ATOM 1035 CB TYR A 63 20.262 -88.773 -36.198 1.00 4.13 C ATOM 1036 CG TYR A 63 21.026 -89.676 -35.255 1.00 51.23 C ATOM 1037 CD1 TYR A 63 21.118 -89.380 -33.901 1.00 2.12 C ATOM 1038 CD2 TYR A 63 21.656 -90.824 -35.719 1.00 52.13 C ATOM 1039 CE1 TYR A 63 21.815 -90.201 -33.036 1.00 63.41 C ATOM 1040 CE2 TYR A 63 22.354 -91.652 -34.862 1.00 13.13 C ATOM 1041 CZ TYR A 63 22.431 -91.336 -33.521 1.00 72.42 C ATOM 1042 OH TYR A 63 23.126 -92.158 -32.664 1.00 3.11 O ATOM 0 H TYR A 63 22.238 -87.303 -36.268 1.00 31.30 H new ATOM 0 HA TYR A 63 21.409 -89.404 -37.903 1.00 12.22 H new ATOM 0 HB2 TYR A 63 20.043 -87.834 -35.690 1.00 4.13 H new ATOM 0 HB3 TYR A 63 19.305 -89.237 -36.437 1.00 4.13 H new ATOM 0 HD1 TYR A 63 20.636 -88.493 -33.518 1.00 2.12 H new ATOM 0 HD2 TYR A 63 21.599 -91.073 -36.768 1.00 52.13 H new ATOM 0 HE1 TYR A 63 21.877 -89.956 -31.986 1.00 63.41 H new ATOM 0 HE2 TYR A 63 22.837 -92.541 -35.239 1.00 13.13 H new ATOM 0 HH TYR A 63 23.498 -92.913 -33.165 1.00 3.11 H new ATOM 1052 N GLY A 64 20.029 -86.547 -38.599 1.00 23.01 N ATOM 1053 CA GLY A 64 19.154 -85.871 -39.539 1.00 22.32 C ATOM 1054 C GLY A 64 19.624 -86.012 -40.973 1.00 23.10 C ATOM 1055 O GLY A 64 19.375 -87.030 -41.617 1.00 74.40 O ATOM 0 H GLY A 64 20.603 -85.928 -38.027 1.00 23.01 H new ATOM 0 HA2 GLY A 64 18.146 -86.276 -39.449 1.00 22.32 H new ATOM 0 HA3 GLY A 64 19.096 -84.814 -39.281 1.00 22.32 H new