USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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= -0.119 K(o=-0.12,f=-2.1!) USER MOD Single : A 14 MET CE :methyl -171:sc= -0.886 (180deg=-0.991) USER MOD Single : A 42 SER OG : rot 66:sc= 0.51 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 165:sc= -0.0565 (180deg=-0.347) USER MOD Single : A 60 MET CE :methyl -147:sc= 0 (180deg=-0.167) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.0402 X(o=-0.04,f=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 21.840 -21.293 4.234 1.00 1.51 N ATOM 92 CA GLU A 6 22.803 -22.376 4.394 1.00 72.04 C ATOM 93 C GLU A 6 22.867 -23.236 3.135 1.00 64.22 C ATOM 94 O GLU A 6 21.844 -23.531 2.517 1.00 11.24 O ATOM 95 CB GLU A 6 22.433 -23.243 5.599 1.00 71.43 C ATOM 96 CG GLU A 6 22.113 -22.443 6.850 1.00 43.52 C ATOM 97 CD GLU A 6 22.970 -22.844 8.034 1.00 24.34 C ATOM 98 OE1 GLU A 6 24.208 -22.898 7.879 1.00 65.42 O ATOM 99 OE2 GLU A 6 22.404 -23.105 9.116 1.00 11.32 O ATOM 0 HA GLU A 6 23.785 -21.934 4.562 1.00 72.04 H new ATOM 0 HB2 GLU A 6 21.571 -23.859 5.342 1.00 71.43 H new ATOM 0 HB3 GLU A 6 23.258 -23.923 5.814 1.00 71.43 H new ATOM 0 HG2 GLU A 6 22.257 -21.382 6.645 1.00 43.52 H new ATOM 0 HG3 GLU A 6 21.062 -22.579 7.105 1.00 43.52 H new ATOM 106 N VAL A 7 24.078 -23.635 2.759 1.00 25.55 N ATOM 107 CA VAL A 7 24.278 -24.462 1.575 1.00 1.01 C ATOM 108 C VAL A 7 23.352 -25.673 1.588 1.00 41.04 C ATOM 109 O VAL A 7 22.552 -25.866 0.672 1.00 13.41 O ATOM 110 CB VAL A 7 25.736 -24.946 1.467 1.00 4.35 C ATOM 111 CG1 VAL A 7 25.921 -25.814 0.233 1.00 63.34 C ATOM 112 CG2 VAL A 7 26.690 -23.761 1.443 1.00 11.35 C ATOM 0 H VAL A 7 24.936 -23.399 3.258 1.00 25.55 H new ATOM 0 HA VAL A 7 24.045 -23.839 0.711 1.00 1.01 H new ATOM 0 HB VAL A 7 25.965 -25.551 2.344 1.00 4.35 H new ATOM 0 HG11 VAL A 7 26.957 -26.146 0.174 1.00 63.34 H new ATOM 0 HG12 VAL A 7 25.265 -26.682 0.297 1.00 63.34 H new ATOM 0 HG13 VAL A 7 25.674 -25.237 -0.658 1.00 63.34 H new ATOM 0 HG21 VAL A 7 27.716 -24.121 1.366 1.00 11.35 H new ATOM 0 HG22 VAL A 7 26.463 -23.128 0.585 1.00 11.35 H new ATOM 0 HG23 VAL A 7 26.576 -23.183 2.360 1.00 11.35 H new ATOM 122 N PHE A 8 23.466 -26.487 2.632 1.00 60.23 N ATOM 123 CA PHE A 8 22.639 -27.681 2.764 1.00 61.10 C ATOM 124 C PHE A 8 21.157 -27.325 2.703 1.00 75.35 C ATOM 125 O PHE A 8 20.327 -28.143 2.304 1.00 2.43 O ATOM 126 CB PHE A 8 22.949 -28.399 4.079 1.00 11.44 C ATOM 127 CG PHE A 8 22.412 -27.690 5.290 1.00 42.42 C ATOM 128 CD1 PHE A 8 21.133 -27.953 5.753 1.00 3.01 C ATOM 129 CD2 PHE A 8 23.187 -26.759 5.964 1.00 34.21 C ATOM 130 CE1 PHE A 8 20.636 -27.302 6.867 1.00 65.50 C ATOM 131 CE2 PHE A 8 22.695 -26.106 7.079 1.00 64.04 C ATOM 132 CZ PHE A 8 21.418 -26.377 7.530 1.00 64.01 C ATOM 0 H PHE A 8 24.123 -26.342 3.399 1.00 60.23 H new ATOM 0 HA PHE A 8 22.869 -28.346 1.932 1.00 61.10 H new ATOM 0 HB2 PHE A 8 22.531 -29.405 4.042 1.00 11.44 H new ATOM 0 HB3 PHE A 8 24.029 -28.506 4.180 1.00 11.44 H new ATOM 0 HD1 PHE A 8 20.517 -28.675 5.238 1.00 3.01 H new ATOM 0 HD2 PHE A 8 24.185 -26.541 5.615 1.00 34.21 H new ATOM 0 HE1 PHE A 8 19.637 -27.517 7.218 1.00 65.50 H new ATOM 0 HE2 PHE A 8 23.309 -25.384 7.597 1.00 64.04 H new ATOM 0 HZ PHE A 8 21.032 -25.866 8.400 1.00 64.01 H new ATOM 142 N ALA A 9 20.831 -26.100 3.101 1.00 43.34 N ATOM 143 CA ALA A 9 19.450 -25.634 3.090 1.00 60.42 C ATOM 144 C ALA A 9 18.997 -25.294 1.674 1.00 15.33 C ATOM 145 O ALA A 9 17.804 -25.323 1.372 1.00 41.14 O ATOM 146 CB ALA A 9 19.293 -24.426 4.002 1.00 71.55 C ATOM 0 H ALA A 9 21.505 -25.412 3.435 1.00 43.34 H new ATOM 0 HA ALA A 9 18.817 -26.440 3.462 1.00 60.42 H new ATOM 0 HB1 ALA A 9 18.257 -24.089 3.984 1.00 71.55 H new ATOM 0 HB2 ALA A 9 19.567 -24.701 5.020 1.00 71.55 H new ATOM 0 HB3 ALA A 9 19.942 -23.622 3.656 1.00 71.55 H new ATOM 152 N GLN A 10 19.955 -24.970 0.812 1.00 23.44 N ATOM 153 CA GLN A 10 19.653 -24.623 -0.571 1.00 13.31 C ATOM 154 C GLN A 10 18.779 -25.690 -1.222 1.00 64.20 C ATOM 155 O GLN A 10 17.976 -25.395 -2.106 1.00 55.24 O ATOM 156 CB GLN A 10 20.946 -24.448 -1.369 1.00 54.15 C ATOM 157 CG GLN A 10 21.824 -23.314 -0.865 1.00 31.44 C ATOM 158 CD GLN A 10 21.311 -21.949 -1.279 1.00 73.51 C ATOM 159 OE1 GLN A 10 21.237 -21.636 -2.468 1.00 12.25 O ATOM 160 NE2 GLN A 10 20.952 -21.129 -0.299 1.00 4.33 N ATOM 0 H GLN A 10 20.947 -24.941 1.047 1.00 23.44 H new ATOM 0 HA GLN A 10 19.104 -23.681 -0.571 1.00 13.31 H new ATOM 0 HB2 GLN A 10 21.513 -25.378 -1.334 1.00 54.15 H new ATOM 0 HB3 GLN A 10 20.696 -24.266 -2.414 1.00 54.15 H new ATOM 0 HG2 GLN A 10 21.883 -23.361 0.222 1.00 31.44 H new ATOM 0 HG3 GLN A 10 22.837 -23.448 -1.245 1.00 31.44 H new ATOM 0 HE21 GLN A 10 21.030 -21.430 0.672 1.00 4.33 H new ATOM 0 HE22 GLN A 10 20.598 -20.198 -0.517 1.00 4.33 H new ATOM 169 N VAL A 11 18.943 -26.933 -0.779 1.00 50.20 N ATOM 170 CA VAL A 11 18.169 -28.045 -1.318 1.00 41.41 C ATOM 171 C VAL A 11 16.673 -27.759 -1.245 1.00 62.43 C ATOM 172 O VAL A 11 15.898 -28.234 -2.076 1.00 30.14 O ATOM 173 CB VAL A 11 18.468 -29.354 -0.564 1.00 61.13 C ATOM 174 CG1 VAL A 11 19.945 -29.704 -0.666 1.00 51.13 C ATOM 175 CG2 VAL A 11 18.038 -29.241 0.890 1.00 33.24 C ATOM 0 H VAL A 11 19.605 -27.195 -0.048 1.00 50.20 H new ATOM 0 HA VAL A 11 18.463 -28.160 -2.361 1.00 41.41 H new ATOM 0 HB VAL A 11 17.896 -30.158 -1.027 1.00 61.13 H new ATOM 0 HG11 VAL A 11 20.137 -30.632 -0.127 1.00 51.13 H new ATOM 0 HG12 VAL A 11 20.218 -29.830 -1.714 1.00 51.13 H new ATOM 0 HG13 VAL A 11 20.540 -28.901 -0.230 1.00 51.13 H new ATOM 0 HG21 VAL A 11 18.257 -30.175 1.408 1.00 33.24 H new ATOM 0 HG22 VAL A 11 18.581 -28.426 1.368 1.00 33.24 H new ATOM 0 HG23 VAL A 11 16.968 -29.041 0.938 1.00 33.24 H new ATOM 185 N LYS A 12 16.273 -26.980 -0.246 1.00 41.14 N ATOM 186 CA LYS A 12 14.870 -26.628 -0.064 1.00 72.44 C ATOM 187 C LYS A 12 14.315 -25.944 -1.309 1.00 54.14 C ATOM 188 O LYS A 12 13.113 -25.990 -1.569 1.00 74.34 O ATOM 189 CB LYS A 12 14.706 -25.712 1.150 1.00 33.23 C ATOM 190 CG LYS A 12 13.264 -25.322 1.428 1.00 61.32 C ATOM 191 CD LYS A 12 12.932 -23.961 0.840 1.00 75.21 C ATOM 192 CE LYS A 12 11.524 -23.932 0.265 1.00 52.55 C ATOM 193 NZ LYS A 12 11.309 -22.749 -0.614 1.00 15.50 N ATOM 0 H LYS A 12 16.901 -26.580 0.451 1.00 41.14 H new ATOM 0 HA LYS A 12 14.309 -27.548 0.104 1.00 72.44 H new ATOM 0 HB2 LYS A 12 15.114 -26.211 2.029 1.00 33.23 H new ATOM 0 HB3 LYS A 12 15.295 -24.808 0.994 1.00 33.23 H new ATOM 0 HG2 LYS A 12 12.595 -26.074 1.008 1.00 61.32 H new ATOM 0 HG3 LYS A 12 13.091 -25.307 2.504 1.00 61.32 H new ATOM 0 HD2 LYS A 12 13.027 -23.197 1.611 1.00 75.21 H new ATOM 0 HD3 LYS A 12 13.651 -23.716 0.058 1.00 75.21 H new ATOM 0 HE2 LYS A 12 11.345 -24.845 -0.304 1.00 52.55 H new ATOM 0 HE3 LYS A 12 10.799 -23.916 1.079 1.00 52.55 H new ATOM 0 HZ1 LYS A 12 10.338 -22.765 -0.986 1.00 15.50 H new ATOM 0 HZ2 LYS A 12 11.455 -21.878 -0.065 1.00 15.50 H new ATOM 0 HZ3 LYS A 12 11.984 -22.777 -1.405 1.00 15.50 H new ATOM 207 N GLN A 13 15.198 -25.311 -2.075 1.00 32.20 N ATOM 208 CA GLN A 13 14.794 -24.618 -3.293 1.00 24.31 C ATOM 209 C GLN A 13 14.029 -25.554 -4.223 1.00 42.42 C ATOM 210 O GLN A 13 13.201 -25.112 -5.019 1.00 15.04 O ATOM 211 CB GLN A 13 16.020 -24.054 -4.013 1.00 40.33 C ATOM 212 CG GLN A 13 15.685 -22.974 -5.029 1.00 53.23 C ATOM 213 CD GLN A 13 15.622 -21.591 -4.412 1.00 11.32 C ATOM 214 OE1 GLN A 13 16.043 -21.387 -3.273 1.00 33.24 O ATOM 215 NE2 GLN A 13 15.095 -20.630 -5.162 1.00 73.42 N ATOM 0 H GLN A 13 16.197 -25.264 -1.874 1.00 32.20 H new ATOM 0 HA GLN A 13 14.135 -23.796 -3.013 1.00 24.31 H new ATOM 0 HB2 GLN A 13 16.709 -23.645 -3.274 1.00 40.33 H new ATOM 0 HB3 GLN A 13 16.541 -24.868 -4.518 1.00 40.33 H new ATOM 0 HG2 GLN A 13 16.434 -22.981 -5.821 1.00 53.23 H new ATOM 0 HG3 GLN A 13 14.727 -23.204 -5.495 1.00 53.23 H new ATOM 0 HE21 GLN A 13 14.758 -20.843 -6.101 1.00 73.42 H new ATOM 0 HE22 GLN A 13 15.027 -19.679 -4.799 1.00 73.42 H new ATOM 224 N MET A 14 14.313 -26.848 -4.118 1.00 1.32 N ATOM 225 CA MET A 14 13.650 -27.845 -4.950 1.00 24.32 C ATOM 226 C MET A 14 12.134 -27.699 -4.871 1.00 1.34 C ATOM 227 O MET A 14 11.575 -27.503 -3.791 1.00 44.51 O ATOM 228 CB MET A 14 14.061 -29.254 -4.519 1.00 23.53 C ATOM 229 CG MET A 14 13.435 -29.695 -3.205 1.00 62.15 C ATOM 230 SD MET A 14 13.876 -31.385 -2.758 1.00 62.33 S ATOM 231 CE MET A 14 15.622 -31.197 -2.403 1.00 74.10 C ATOM 0 H MET A 14 14.997 -27.230 -3.465 1.00 1.32 H new ATOM 0 HA MET A 14 13.959 -27.683 -5.983 1.00 24.32 H new ATOM 0 HB2 MET A 14 13.781 -29.960 -5.301 1.00 23.53 H new ATOM 0 HB3 MET A 14 15.146 -29.295 -4.427 1.00 23.53 H new ATOM 0 HG2 MET A 14 13.752 -29.019 -2.411 1.00 62.15 H new ATOM 0 HG3 MET A 14 12.351 -29.614 -3.278 1.00 62.15 H new ATOM 0 HE1 MET A 14 16.074 -32.180 -2.267 1.00 74.10 H new ATOM 0 HE2 MET A 14 16.109 -30.685 -3.233 1.00 74.10 H new ATOM 0 HE3 MET A 14 15.747 -30.611 -1.492 1.00 74.10 H new ATOM 696 N SER A 42 32.398 -63.341 -5.377 1.00 13.33 N ATOM 697 CA SER A 42 31.936 -64.429 -6.230 1.00 63.40 C ATOM 698 C SER A 42 30.920 -65.300 -5.498 1.00 33.01 C ATOM 699 O SER A 42 30.811 -66.499 -5.756 1.00 44.12 O ATOM 700 CB SER A 42 33.120 -65.283 -6.688 1.00 62.40 C ATOM 701 OG SER A 42 33.456 -66.255 -5.712 1.00 51.25 O ATOM 0 HA SER A 42 31.452 -63.992 -7.103 1.00 63.40 H new ATOM 0 HB2 SER A 42 32.874 -65.777 -7.628 1.00 62.40 H new ATOM 0 HB3 SER A 42 33.981 -64.643 -6.880 1.00 62.40 H new ATOM 0 HG SER A 42 32.723 -66.899 -5.626 1.00 51.25 H new ATOM 707 N PHE A 43 30.176 -64.688 -4.582 1.00 41.44 N ATOM 708 CA PHE A 43 29.168 -65.406 -3.811 1.00 3.31 C ATOM 709 C PHE A 43 28.019 -65.860 -4.707 1.00 25.05 C ATOM 710 O PHE A 43 27.490 -66.960 -4.544 1.00 54.33 O ATOM 711 CB PHE A 43 28.632 -64.521 -2.684 1.00 11.41 C ATOM 712 CG PHE A 43 27.565 -65.182 -1.859 1.00 3.34 C ATOM 713 CD1 PHE A 43 26.225 -64.934 -2.108 1.00 30.04 C ATOM 714 CD2 PHE A 43 27.903 -66.050 -0.833 1.00 71.43 C ATOM 715 CE1 PHE A 43 25.241 -65.541 -1.350 1.00 52.02 C ATOM 716 CE2 PHE A 43 26.923 -66.661 -0.073 1.00 3.51 C ATOM 717 CZ PHE A 43 25.591 -66.405 -0.331 1.00 13.41 C ATOM 0 H PHE A 43 30.252 -63.696 -4.356 1.00 41.44 H new ATOM 0 HA PHE A 43 29.638 -66.289 -3.378 1.00 3.31 H new ATOM 0 HB2 PHE A 43 29.458 -64.235 -2.033 1.00 11.41 H new ATOM 0 HB3 PHE A 43 28.232 -63.603 -3.113 1.00 11.41 H new ATOM 0 HD1 PHE A 43 25.946 -64.259 -2.903 1.00 30.04 H new ATOM 0 HD2 PHE A 43 28.943 -66.251 -0.625 1.00 71.43 H new ATOM 0 HE1 PHE A 43 24.200 -65.340 -1.554 1.00 52.02 H new ATOM 0 HE2 PHE A 43 27.199 -67.338 0.722 1.00 3.51 H new ATOM 0 HZ PHE A 43 24.824 -66.880 0.263 1.00 13.41 H new ATOM 727 N ILE A 44 27.640 -65.006 -5.651 1.00 11.33 N ATOM 728 CA ILE A 44 26.555 -65.319 -6.572 1.00 51.02 C ATOM 729 C ILE A 44 27.052 -66.164 -7.740 1.00 42.22 C ATOM 730 O ILE A 44 26.285 -66.906 -8.353 1.00 1.41 O ATOM 731 CB ILE A 44 25.896 -64.040 -7.122 1.00 44.12 C ATOM 732 CG1 ILE A 44 26.900 -63.243 -7.959 1.00 15.03 C ATOM 733 CG2 ILE A 44 25.356 -63.190 -5.982 1.00 30.11 C ATOM 734 CD1 ILE A 44 26.758 -63.468 -9.448 1.00 13.41 C ATOM 0 H ILE A 44 28.068 -64.092 -5.798 1.00 11.33 H new ATOM 0 HA ILE A 44 25.815 -65.885 -6.006 1.00 51.02 H new ATOM 0 HB ILE A 44 25.062 -64.325 -7.763 1.00 44.12 H new ATOM 0 HG12 ILE A 44 26.776 -62.181 -7.747 1.00 15.03 H new ATOM 0 HG13 ILE A 44 27.911 -63.513 -7.654 1.00 15.03 H new ATOM 0 HG21 ILE A 44 24.893 -62.290 -6.387 1.00 30.11 H new ATOM 0 HG22 ILE A 44 24.613 -63.760 -5.423 1.00 30.11 H new ATOM 0 HG23 ILE A 44 26.174 -62.910 -5.318 1.00 30.11 H new ATOM 0 HD11 ILE A 44 27.501 -62.872 -9.978 1.00 13.41 H new ATOM 0 HD12 ILE A 44 26.912 -64.523 -9.673 1.00 13.41 H new ATOM 0 HD13 ILE A 44 25.759 -63.171 -9.767 1.00 13.41 H new ATOM 746 N GLU A 45 28.342 -66.047 -8.041 1.00 52.34 N ATOM 747 CA GLU A 45 28.941 -66.801 -9.136 1.00 25.13 C ATOM 748 C GLU A 45 29.414 -68.171 -8.657 1.00 71.04 C ATOM 749 O GLU A 45 29.699 -69.057 -9.463 1.00 22.20 O ATOM 750 CB GLU A 45 30.116 -66.025 -9.736 1.00 31.40 C ATOM 751 CG GLU A 45 30.646 -66.627 -11.027 1.00 3.53 C ATOM 752 CD GLU A 45 31.691 -65.752 -11.691 1.00 43.35 C ATOM 753 OE1 GLU A 45 32.839 -65.722 -11.200 1.00 62.52 O ATOM 754 OE2 GLU A 45 31.362 -65.097 -12.702 1.00 12.50 O ATOM 0 H GLU A 45 28.991 -65.438 -7.543 1.00 52.34 H new ATOM 0 HA GLU A 45 28.180 -66.945 -9.903 1.00 25.13 H new ATOM 0 HB2 GLU A 45 29.804 -64.998 -9.925 1.00 31.40 H new ATOM 0 HB3 GLU A 45 30.924 -65.983 -9.006 1.00 31.40 H new ATOM 0 HG2 GLU A 45 31.077 -67.606 -10.817 1.00 3.53 H new ATOM 0 HG3 GLU A 45 29.817 -66.785 -11.717 1.00 3.53 H new ATOM 761 N ASP A 46 29.494 -68.336 -7.342 1.00 25.12 N ATOM 762 CA ASP A 46 29.932 -69.597 -6.755 1.00 33.52 C ATOM 763 C ASP A 46 29.152 -70.769 -7.342 1.00 74.52 C ATOM 764 O ASP A 46 29.737 -71.721 -7.861 1.00 31.11 O ATOM 765 CB ASP A 46 29.759 -69.564 -5.235 1.00 65.44 C ATOM 766 CG ASP A 46 30.526 -70.673 -4.542 1.00 21.14 C ATOM 767 OD1 ASP A 46 30.387 -71.842 -4.959 1.00 22.11 O ATOM 768 OD2 ASP A 46 31.266 -70.372 -3.582 1.00 13.32 O ATOM 0 H ASP A 46 29.261 -67.612 -6.662 1.00 25.12 H new ATOM 0 HA ASP A 46 30.988 -69.732 -6.990 1.00 33.52 H new ATOM 0 HB2 ASP A 46 30.096 -68.600 -4.854 1.00 65.44 H new ATOM 0 HB3 ASP A 46 28.700 -69.650 -4.991 1.00 65.44 H new ATOM 773 N LEU A 47 27.828 -70.695 -7.256 1.00 41.24 N ATOM 774 CA LEU A 47 26.967 -71.750 -7.779 1.00 32.14 C ATOM 775 C LEU A 47 26.642 -71.510 -9.249 1.00 52.14 C ATOM 776 O LEU A 47 26.126 -72.394 -9.935 1.00 23.01 O ATOM 777 CB LEU A 47 25.674 -71.829 -6.965 1.00 73.32 C ATOM 778 CG LEU A 47 25.065 -70.492 -6.540 1.00 61.53 C ATOM 779 CD1 LEU A 47 25.795 -69.935 -5.328 1.00 42.45 C ATOM 780 CD2 LEU A 47 25.103 -69.499 -7.692 1.00 42.13 C ATOM 0 H LEU A 47 27.328 -69.915 -6.829 1.00 41.24 H new ATOM 0 HA LEU A 47 27.501 -72.696 -7.695 1.00 32.14 H new ATOM 0 HB2 LEU A 47 24.933 -72.373 -7.550 1.00 73.32 H new ATOM 0 HB3 LEU A 47 25.868 -72.418 -6.069 1.00 73.32 H new ATOM 0 HG LEU A 47 24.023 -70.659 -6.266 1.00 61.53 H new ATOM 0 HD11 LEU A 47 25.348 -68.984 -5.040 1.00 42.45 H new ATOM 0 HD12 LEU A 47 25.715 -70.639 -4.500 1.00 42.45 H new ATOM 0 HD13 LEU A 47 26.846 -69.782 -5.574 1.00 42.45 H new ATOM 0 HD21 LEU A 47 24.666 -68.553 -7.372 1.00 42.13 H new ATOM 0 HD22 LEU A 47 26.136 -69.336 -7.998 1.00 42.13 H new ATOM 0 HD23 LEU A 47 24.534 -69.895 -8.533 1.00 42.13 H new ATOM 792 N LEU A 48 26.948 -70.310 -9.729 1.00 42.41 N ATOM 793 CA LEU A 48 26.691 -69.953 -11.120 1.00 70.11 C ATOM 794 C LEU A 48 27.787 -70.494 -12.032 1.00 42.05 C ATOM 795 O LEU A 48 27.590 -70.640 -13.239 1.00 14.30 O ATOM 796 CB LEU A 48 26.592 -68.434 -11.268 1.00 2.21 C ATOM 797 CG LEU A 48 25.696 -67.926 -12.398 1.00 63.34 C ATOM 798 CD1 LEU A 48 24.232 -68.179 -12.074 1.00 22.43 C ATOM 799 CD2 LEU A 48 25.941 -66.445 -12.649 1.00 34.35 C ATOM 0 H LEU A 48 27.375 -69.567 -9.175 1.00 42.41 H new ATOM 0 HA LEU A 48 25.743 -70.403 -11.415 1.00 70.11 H new ATOM 0 HB2 LEU A 48 26.227 -68.021 -10.328 1.00 2.21 H new ATOM 0 HB3 LEU A 48 27.596 -68.038 -11.421 1.00 2.21 H new ATOM 0 HG LEU A 48 25.945 -68.474 -13.307 1.00 63.34 H new ATOM 0 HD11 LEU A 48 23.610 -67.811 -12.890 1.00 22.43 H new ATOM 0 HD12 LEU A 48 24.067 -69.249 -11.946 1.00 22.43 H new ATOM 0 HD13 LEU A 48 23.968 -67.659 -11.153 1.00 22.43 H new ATOM 0 HD21 LEU A 48 25.295 -66.101 -13.456 1.00 34.35 H new ATOM 0 HD22 LEU A 48 25.721 -65.881 -11.743 1.00 34.35 H new ATOM 0 HD23 LEU A 48 26.983 -66.291 -12.928 1.00 34.35 H new ATOM 811 N PHE A 49 28.943 -70.792 -11.448 1.00 32.11 N ATOM 812 CA PHE A 49 30.071 -71.318 -12.208 1.00 34.52 C ATOM 813 C PHE A 49 29.803 -72.752 -12.656 1.00 32.44 C ATOM 814 O PHE A 49 30.345 -73.212 -13.660 1.00 11.31 O ATOM 815 CB PHE A 49 31.348 -71.265 -11.368 1.00 4.31 C ATOM 816 CG PHE A 49 32.590 -71.599 -12.144 1.00 3.31 C ATOM 817 CD1 PHE A 49 33.400 -72.656 -11.760 1.00 54.21 C ATOM 818 CD2 PHE A 49 32.949 -70.855 -13.257 1.00 33.12 C ATOM 819 CE1 PHE A 49 34.543 -72.966 -12.472 1.00 71.12 C ATOM 820 CE2 PHE A 49 34.090 -71.161 -13.973 1.00 5.01 C ATOM 821 CZ PHE A 49 34.889 -72.217 -13.579 1.00 42.15 C ATOM 0 H PHE A 49 29.123 -70.678 -10.451 1.00 32.11 H new ATOM 0 HA PHE A 49 30.201 -70.697 -13.094 1.00 34.52 H new ATOM 0 HB2 PHE A 49 31.452 -70.267 -10.943 1.00 4.31 H new ATOM 0 HB3 PHE A 49 31.253 -71.959 -10.533 1.00 4.31 H new ATOM 0 HD1 PHE A 49 33.135 -73.244 -10.894 1.00 54.21 H new ATOM 0 HD2 PHE A 49 32.330 -70.027 -13.568 1.00 33.12 H new ATOM 0 HE1 PHE A 49 35.165 -73.793 -12.163 1.00 71.12 H new ATOM 0 HE2 PHE A 49 34.357 -70.575 -14.840 1.00 5.01 H new ATOM 0 HZ PHE A 49 35.783 -72.456 -14.136 1.00 42.15 H new ATOM 831 N ASN A 50 28.963 -73.454 -11.902 1.00 30.34 N ATOM 832 CA ASN A 50 28.623 -74.837 -12.219 1.00 45.44 C ATOM 833 C ASN A 50 27.506 -74.898 -13.256 1.00 51.22 C ATOM 834 O ASN A 50 27.391 -75.868 -14.005 1.00 73.21 O ATOM 835 CB ASN A 50 28.201 -75.584 -10.953 1.00 12.11 C ATOM 836 CG ASN A 50 28.472 -77.073 -11.043 1.00 32.32 C ATOM 837 OD1 ASN A 50 27.737 -77.811 -11.700 1.00 13.33 O ATOM 838 ND2 ASN A 50 29.532 -77.523 -10.381 1.00 15.34 N ATOM 0 H ASN A 50 28.505 -73.088 -11.067 1.00 30.34 H new ATOM 0 HA ASN A 50 29.509 -75.316 -12.636 1.00 45.44 H new ATOM 0 HB2 ASN A 50 28.734 -75.172 -10.096 1.00 12.11 H new ATOM 0 HB3 ASN A 50 27.138 -75.421 -10.776 1.00 12.11 H new ATOM 0 HD21 ASN A 50 29.764 -78.516 -10.405 1.00 15.34 H new ATOM 0 HD22 ASN A 50 30.114 -76.876 -9.849 1.00 15.34 H new ATOM 845 N LYS A 51 26.684 -73.854 -13.295 1.00 23.24 N ATOM 846 CA LYS A 51 25.576 -73.787 -14.240 1.00 44.51 C ATOM 847 C LYS A 51 25.970 -72.997 -15.484 1.00 43.42 C ATOM 848 O LYS A 51 25.123 -72.395 -16.144 1.00 72.10 O ATOM 849 CB LYS A 51 24.355 -73.143 -13.580 1.00 75.44 C ATOM 850 CG LYS A 51 23.529 -74.113 -12.754 1.00 34.55 C ATOM 851 CD LYS A 51 24.211 -74.445 -11.437 1.00 33.11 C ATOM 852 CE LYS A 51 23.397 -75.439 -10.622 1.00 52.32 C ATOM 853 NZ LYS A 51 23.116 -76.685 -11.387 1.00 61.12 N ATOM 0 H LYS A 51 26.765 -73.042 -12.682 1.00 23.24 H new ATOM 0 HA LYS A 51 25.325 -74.804 -14.541 1.00 44.51 H new ATOM 0 HB2 LYS A 51 24.687 -72.325 -12.940 1.00 75.44 H new ATOM 0 HB3 LYS A 51 23.722 -72.707 -14.353 1.00 75.44 H new ATOM 0 HG2 LYS A 51 22.548 -73.681 -12.558 1.00 34.55 H new ATOM 0 HG3 LYS A 51 23.367 -75.029 -13.322 1.00 34.55 H new ATOM 0 HD2 LYS A 51 25.201 -74.858 -11.633 1.00 33.11 H new ATOM 0 HD3 LYS A 51 24.355 -73.531 -10.860 1.00 33.11 H new ATOM 0 HE2 LYS A 51 23.937 -75.688 -9.708 1.00 52.32 H new ATOM 0 HE3 LYS A 51 22.456 -74.978 -10.321 1.00 52.32 H new ATOM 0 HZ1 LYS A 51 22.791 -77.427 -10.735 1.00 61.12 H new ATOM 0 HZ2 LYS A 51 22.378 -76.498 -12.095 1.00 61.12 H new ATOM 0 HZ3 LYS A 51 23.983 -77.001 -11.866 1.00 61.12 H new ATOM 897 N LEU A 54 24.593 -74.768 -18.784 1.00 72.45 N ATOM 898 CA LEU A 54 23.182 -74.538 -19.078 1.00 65.40 C ATOM 899 C LEU A 54 22.990 -73.226 -19.831 1.00 0.22 C ATOM 900 O LEU A 54 22.117 -73.114 -20.690 1.00 74.25 O ATOM 901 CB LEU A 54 22.368 -74.521 -17.783 1.00 60.13 C ATOM 902 CG LEU A 54 20.848 -74.537 -17.946 1.00 73.25 C ATOM 903 CD1 LEU A 54 20.364 -75.934 -18.306 1.00 1.45 C ATOM 904 CD2 LEU A 54 20.170 -74.046 -16.676 1.00 33.44 C ATOM 0 HA LEU A 54 22.830 -75.353 -19.711 1.00 65.40 H new ATOM 0 HB2 LEU A 54 22.658 -75.384 -17.184 1.00 60.13 H new ATOM 0 HB3 LEU A 54 22.643 -73.632 -17.216 1.00 60.13 H new ATOM 0 HG LEU A 54 20.582 -73.862 -18.760 1.00 73.25 H new ATOM 0 HD11 LEU A 54 19.280 -75.926 -18.418 1.00 1.45 H new ATOM 0 HD12 LEU A 54 20.823 -76.248 -19.243 1.00 1.45 H new ATOM 0 HD13 LEU A 54 20.642 -76.630 -17.515 1.00 1.45 H new ATOM 0 HD21 LEU A 54 19.088 -74.064 -16.811 1.00 33.44 H new ATOM 0 HD22 LEU A 54 20.443 -74.695 -15.844 1.00 33.44 H new ATOM 0 HD23 LEU A 54 20.492 -73.027 -16.462 1.00 33.44 H new ATOM 916 N ALA A 55 23.813 -72.235 -19.503 1.00 22.32 N ATOM 917 CA ALA A 55 23.736 -70.932 -20.151 1.00 4.13 C ATOM 918 C ALA A 55 23.856 -71.064 -21.665 1.00 51.22 C ATOM 919 O ALA A 55 23.348 -70.227 -22.413 1.00 25.53 O ATOM 920 CB ALA A 55 24.820 -70.010 -19.612 1.00 64.01 C ATOM 0 H ALA A 55 24.541 -72.310 -18.792 1.00 22.32 H new ATOM 0 HA ALA A 55 22.761 -70.499 -19.927 1.00 4.13 H new ATOM 0 HB1 ALA A 55 24.751 -69.040 -20.105 1.00 64.01 H new ATOM 0 HB2 ALA A 55 24.687 -69.882 -18.538 1.00 64.01 H new ATOM 0 HB3 ALA A 55 25.799 -70.447 -19.807 1.00 64.01 H new ATOM 926 N ASP A 56 24.530 -72.118 -22.111 1.00 61.01 N ATOM 927 CA ASP A 56 24.716 -72.359 -23.537 1.00 60.52 C ATOM 928 C ASP A 56 23.415 -72.825 -24.184 1.00 22.44 C ATOM 929 O ASP A 56 23.111 -72.464 -25.320 1.00 12.53 O ATOM 930 CB ASP A 56 25.813 -73.402 -23.761 1.00 0.50 C ATOM 931 CG ASP A 56 27.183 -72.896 -23.355 1.00 3.03 C ATOM 932 OD1 ASP A 56 27.309 -71.687 -23.068 1.00 42.35 O ATOM 933 OD2 ASP A 56 28.130 -73.710 -23.322 1.00 13.20 O ATOM 0 H ASP A 56 24.957 -72.819 -21.506 1.00 61.01 H new ATOM 0 HA ASP A 56 25.017 -71.420 -24.003 1.00 60.52 H new ATOM 0 HB2 ASP A 56 25.577 -74.301 -23.192 1.00 0.50 H new ATOM 0 HB3 ASP A 56 25.831 -73.686 -24.813 1.00 0.50 H new ATOM 938 N ALA A 57 22.652 -73.631 -23.452 1.00 42.00 N ATOM 939 CA ALA A 57 21.384 -74.146 -23.954 1.00 1.44 C ATOM 940 C ALA A 57 20.454 -73.009 -24.364 1.00 43.14 C ATOM 941 O ALA A 57 19.640 -73.158 -25.274 1.00 73.22 O ATOM 942 CB ALA A 57 20.718 -75.022 -22.903 1.00 54.32 C ATOM 0 H ALA A 57 22.890 -73.941 -22.510 1.00 42.00 H new ATOM 0 HA ALA A 57 21.589 -74.750 -24.838 1.00 1.44 H new ATOM 0 HB1 ALA A 57 19.772 -75.400 -23.291 1.00 54.32 H new ATOM 0 HB2 ALA A 57 21.372 -75.860 -22.660 1.00 54.32 H new ATOM 0 HB3 ALA A 57 20.533 -74.434 -22.004 1.00 54.32 H new ATOM 948 N GLY A 58 20.581 -71.872 -23.687 1.00 4.03 N ATOM 949 CA GLY A 58 19.745 -70.727 -23.996 1.00 2.23 C ATOM 950 C GLY A 58 19.935 -70.237 -25.418 1.00 2.04 C ATOM 951 O GLY A 58 18.968 -69.894 -26.098 1.00 62.33 O ATOM 0 H GLY A 58 21.248 -71.723 -22.930 1.00 4.03 H new ATOM 0 HA2 GLY A 58 18.699 -70.993 -23.843 1.00 2.23 H new ATOM 0 HA3 GLY A 58 19.972 -69.917 -23.303 1.00 2.23 H new ATOM 955 N PHE A 59 21.185 -70.202 -25.868 1.00 1.14 N ATOM 956 CA PHE A 59 21.499 -69.748 -27.217 1.00 43.52 C ATOM 957 C PHE A 59 20.865 -70.663 -28.261 1.00 3.25 C ATOM 958 O PHE A 59 20.444 -70.210 -29.325 1.00 20.24 O ATOM 959 CB PHE A 59 23.015 -69.696 -27.421 1.00 32.01 C ATOM 960 CG PHE A 59 23.445 -68.717 -28.476 1.00 31.30 C ATOM 961 CD1 PHE A 59 23.080 -67.383 -28.392 1.00 65.20 C ATOM 962 CD2 PHE A 59 24.213 -69.132 -29.552 1.00 43.40 C ATOM 963 CE1 PHE A 59 23.475 -66.480 -29.361 1.00 51.20 C ATOM 964 CE2 PHE A 59 24.611 -68.233 -30.524 1.00 10.23 C ATOM 965 CZ PHE A 59 24.240 -66.906 -30.429 1.00 3.42 C ATOM 0 H PHE A 59 21.997 -70.483 -25.318 1.00 1.14 H new ATOM 0 HA PHE A 59 21.088 -68.746 -27.341 1.00 43.52 H new ATOM 0 HB2 PHE A 59 23.492 -69.433 -26.477 1.00 32.01 H new ATOM 0 HB3 PHE A 59 23.371 -70.690 -27.692 1.00 32.01 H new ATOM 0 HD1 PHE A 59 22.480 -67.045 -27.560 1.00 65.20 H new ATOM 0 HD2 PHE A 59 24.504 -70.169 -29.632 1.00 43.40 H new ATOM 0 HE1 PHE A 59 23.186 -65.442 -29.283 1.00 51.20 H new ATOM 0 HE2 PHE A 59 25.211 -68.568 -31.357 1.00 10.23 H new ATOM 0 HZ PHE A 59 24.548 -66.203 -31.189 1.00 3.42 H new ATOM 975 N MET A 60 20.802 -71.953 -27.947 1.00 41.21 N ATOM 976 CA MET A 60 20.219 -72.932 -28.857 1.00 22.21 C ATOM 977 C MET A 60 18.708 -72.749 -28.957 1.00 21.41 C ATOM 978 O MET A 60 18.098 -73.079 -29.975 1.00 4.33 O ATOM 979 CB MET A 60 20.543 -74.352 -28.388 1.00 10.14 C ATOM 980 CG MET A 60 20.630 -75.361 -29.521 1.00 22.43 C ATOM 981 SD MET A 60 21.142 -76.996 -28.957 1.00 2.30 S ATOM 982 CE MET A 60 22.885 -76.718 -28.653 1.00 24.30 C ATOM 0 H MET A 60 21.147 -72.344 -27.070 1.00 41.21 H new ATOM 0 HA MET A 60 20.652 -72.776 -29.845 1.00 22.21 H new ATOM 0 HB2 MET A 60 21.490 -74.341 -27.849 1.00 10.14 H new ATOM 0 HB3 MET A 60 19.778 -74.676 -27.682 1.00 10.14 H new ATOM 0 HG2 MET A 60 19.659 -75.437 -30.010 1.00 22.43 H new ATOM 0 HG3 MET A 60 21.336 -75.001 -30.269 1.00 22.43 H new ATOM 0 HE1 MET A 60 23.442 -77.629 -28.873 1.00 24.30 H new ATOM 0 HE2 MET A 60 23.242 -75.911 -29.293 1.00 24.30 H new ATOM 0 HE3 MET A 60 23.033 -76.445 -27.608 1.00 24.30 H new ATOM 992 N LYS A 61 18.109 -72.223 -27.894 1.00 53.25 N ATOM 993 CA LYS A 61 16.669 -71.995 -27.862 1.00 71.02 C ATOM 994 C LYS A 61 16.300 -70.733 -28.636 1.00 62.31 C ATOM 995 O LYS A 61 15.253 -70.674 -29.280 1.00 42.01 O ATOM 996 CB LYS A 61 16.182 -71.879 -26.416 1.00 23.51 C ATOM 997 CG LYS A 61 14.727 -72.272 -26.230 1.00 70.55 C ATOM 998 CD LYS A 61 13.800 -71.083 -26.418 1.00 30.15 C ATOM 999 CE LYS A 61 12.385 -71.402 -25.960 1.00 71.00 C ATOM 1000 NZ LYS A 61 11.433 -70.307 -26.296 1.00 62.25 N ATOM 0 H LYS A 61 18.599 -71.946 -27.043 1.00 53.25 H new ATOM 0 HA LYS A 61 16.181 -72.847 -28.336 1.00 71.02 H new ATOM 0 HB2 LYS A 61 16.804 -72.510 -25.781 1.00 23.51 H new ATOM 0 HB3 LYS A 61 16.318 -70.852 -26.077 1.00 23.51 H new ATOM 0 HG2 LYS A 61 14.466 -73.054 -26.943 1.00 70.55 H new ATOM 0 HG3 LYS A 61 14.587 -72.690 -25.233 1.00 70.55 H new ATOM 0 HD2 LYS A 61 14.182 -70.230 -25.857 1.00 30.15 H new ATOM 0 HD3 LYS A 61 13.787 -70.793 -27.469 1.00 30.15 H new ATOM 0 HE2 LYS A 61 12.052 -72.329 -26.428 1.00 71.00 H new ATOM 0 HE3 LYS A 61 12.381 -71.569 -24.883 1.00 71.00 H new ATOM 0 HZ1 LYS A 61 10.480 -70.563 -25.967 1.00 62.25 H new ATOM 0 HZ2 LYS A 61 11.736 -69.428 -25.829 1.00 62.25 H new ATOM 0 HZ3 LYS A 61 11.417 -70.164 -27.326 1.00 62.25 H new ATOM 1014 N GLN A 62 17.168 -69.729 -28.569 1.00 14.42 N ATOM 1015 CA GLN A 62 16.932 -68.469 -29.264 1.00 42.14 C ATOM 1016 C GLN A 62 16.979 -68.665 -30.776 1.00 45.31 C ATOM 1017 O GLN A 62 16.086 -68.222 -31.498 1.00 13.52 O ATOM 1018 CB GLN A 62 17.968 -67.427 -28.841 1.00 3.55 C ATOM 1019 CG GLN A 62 17.617 -66.711 -27.546 1.00 52.54 C ATOM 1020 CD GLN A 62 16.666 -65.549 -27.762 1.00 22.44 C ATOM 1021 OE1 GLN A 62 15.544 -65.549 -27.255 1.00 53.03 O ATOM 1022 NE2 GLN A 62 17.111 -64.551 -28.516 1.00 25.31 N ATOM 0 H GLN A 62 18.040 -69.763 -28.041 1.00 14.42 H new ATOM 0 HA GLN A 62 15.938 -68.114 -28.992 1.00 42.14 H new ATOM 0 HB2 GLN A 62 18.936 -67.915 -28.726 1.00 3.55 H new ATOM 0 HB3 GLN A 62 18.075 -66.690 -29.637 1.00 3.55 H new ATOM 0 HG2 GLN A 62 17.166 -67.421 -26.853 1.00 52.54 H new ATOM 0 HG3 GLN A 62 18.531 -66.346 -27.078 1.00 52.54 H new ATOM 0 HE21 GLN A 62 18.048 -64.593 -28.916 1.00 25.31 H new ATOM 0 HE22 GLN A 62 16.516 -63.742 -28.695 1.00 25.31 H new ATOM 1031 N TYR A 63 18.027 -69.330 -31.249 1.00 23.32 N ATOM 1032 CA TYR A 63 18.193 -69.582 -32.675 1.00 75.34 C ATOM 1033 C TYR A 63 17.282 -70.716 -33.138 1.00 13.44 C ATOM 1034 O TYR A 63 16.714 -70.666 -34.228 1.00 2.00 O ATOM 1035 CB TYR A 63 19.650 -69.924 -32.989 1.00 21.53 C ATOM 1036 CG TYR A 63 20.042 -69.647 -34.422 1.00 64.44 C ATOM 1037 CD1 TYR A 63 19.841 -68.395 -34.989 1.00 13.44 C ATOM 1038 CD2 TYR A 63 20.614 -70.638 -35.211 1.00 73.21 C ATOM 1039 CE1 TYR A 63 20.197 -68.137 -36.298 1.00 51.23 C ATOM 1040 CE2 TYR A 63 20.974 -70.389 -36.521 1.00 63.11 C ATOM 1041 CZ TYR A 63 20.764 -69.137 -37.060 1.00 73.12 C ATOM 1042 OH TYR A 63 21.120 -68.885 -38.365 1.00 63.42 O ATOM 0 H TYR A 63 18.775 -69.704 -30.665 1.00 23.32 H new ATOM 0 HA TYR A 63 17.916 -68.675 -33.212 1.00 75.34 H new ATOM 0 HB2 TYR A 63 20.299 -69.352 -32.327 1.00 21.53 H new ATOM 0 HB3 TYR A 63 19.822 -70.978 -32.772 1.00 21.53 H new ATOM 0 HD1 TYR A 63 19.398 -67.609 -34.395 1.00 13.44 H new ATOM 0 HD2 TYR A 63 20.780 -71.620 -34.793 1.00 73.21 H new ATOM 0 HE1 TYR A 63 20.032 -67.158 -36.723 1.00 51.23 H new ATOM 0 HE2 TYR A 63 21.418 -71.171 -37.120 1.00 63.11 H new ATOM 0 HH TYR A 63 21.506 -69.694 -38.761 1.00 63.42 H new ATOM 1052 N GLY A 64 17.147 -71.738 -32.298 1.00 13.32 N ATOM 1053 CA GLY A 64 16.304 -72.869 -32.636 1.00 73.41 C ATOM 1054 C GLY A 64 17.009 -73.872 -33.528 1.00 41.53 C ATOM 1055 O GLY A 64 17.676 -73.493 -34.490 1.00 44.13 O ATOM 0 H GLY A 64 17.607 -71.802 -31.390 1.00 13.32 H new ATOM 0 HA2 GLY A 64 15.982 -73.365 -31.720 1.00 73.41 H new ATOM 0 HA3 GLY A 64 15.405 -72.511 -33.137 1.00 73.41 H new