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= -0.0363 K(o=-0.036,f=-1.8!) USER MOD Single : A 12 LYS NZ :NH3+ 144:sc= -0.0612 (180deg=-1.45!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= -0.233 USER MOD Single : A 50 ASN : amide:sc= -0.016 X(o=-0.016,f=-0.016) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 152:sc= -0.172 (180deg=-0.733) USER MOD Single : A 61 LYS NZ :NH3+ -120:sc= -0.203 (180deg=-1.61!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 9.558 -11.042 -8.195 1.00 62.44 N ATOM 92 CA GLU A 6 10.605 -10.979 -7.182 1.00 73.20 C ATOM 93 C GLU A 6 11.495 -12.217 -7.241 1.00 71.33 C ATOM 94 O GLU A 6 11.116 -13.291 -6.775 1.00 35.52 O ATOM 95 CB GLU A 6 9.988 -10.847 -5.788 1.00 22.32 C ATOM 96 CG GLU A 6 9.672 -9.414 -5.395 1.00 41.13 C ATOM 97 CD GLU A 6 9.197 -9.293 -3.960 1.00 75.25 C ATOM 98 OE1 GLU A 6 8.569 -10.251 -3.462 1.00 13.12 O ATOM 99 OE2 GLU A 6 9.452 -8.242 -3.337 1.00 34.14 O ATOM 0 HA GLU A 6 11.219 -10.102 -7.385 1.00 73.20 H new ATOM 0 HB2 GLU A 6 9.072 -11.436 -5.748 1.00 22.32 H new ATOM 0 HB3 GLU A 6 10.673 -11.273 -5.055 1.00 22.32 H new ATOM 0 HG2 GLU A 6 10.562 -8.799 -5.532 1.00 41.13 H new ATOM 0 HG3 GLU A 6 8.906 -9.019 -6.062 1.00 41.13 H new ATOM 106 N VAL A 7 12.681 -12.059 -7.819 1.00 44.34 N ATOM 107 CA VAL A 7 13.627 -13.162 -7.940 1.00 73.20 C ATOM 108 C VAL A 7 13.831 -13.860 -6.600 1.00 0.31 C ATOM 109 O VAL A 7 14.076 -15.065 -6.546 1.00 75.22 O ATOM 110 CB VAL A 7 14.990 -12.678 -8.468 1.00 4.15 C ATOM 111 CG1 VAL A 7 15.948 -13.849 -8.625 1.00 45.21 C ATOM 112 CG2 VAL A 7 14.819 -11.938 -9.785 1.00 50.43 C ATOM 0 H VAL A 7 13.010 -11.177 -8.211 1.00 44.34 H new ATOM 0 HA VAL A 7 13.201 -13.868 -8.653 1.00 73.20 H new ATOM 0 HB VAL A 7 15.416 -11.986 -7.742 1.00 4.15 H new ATOM 0 HG11 VAL A 7 16.906 -13.488 -8.999 1.00 45.21 H new ATOM 0 HG12 VAL A 7 16.094 -14.331 -7.659 1.00 45.21 H new ATOM 0 HG13 VAL A 7 15.531 -14.568 -9.330 1.00 45.21 H new ATOM 0 HG21 VAL A 7 15.792 -11.603 -10.143 1.00 50.43 H new ATOM 0 HG22 VAL A 7 14.371 -12.605 -10.522 1.00 50.43 H new ATOM 0 HG23 VAL A 7 14.171 -11.075 -9.636 1.00 50.43 H new ATOM 122 N PHE A 8 13.729 -13.094 -5.519 1.00 12.22 N ATOM 123 CA PHE A 8 13.903 -13.638 -4.177 1.00 52.01 C ATOM 124 C PHE A 8 12.985 -14.836 -3.953 1.00 32.02 C ATOM 125 O PHE A 8 13.343 -15.783 -3.253 1.00 74.25 O ATOM 126 CB PHE A 8 13.621 -12.562 -3.127 1.00 2.43 C ATOM 127 CG PHE A 8 13.879 -13.016 -1.719 1.00 25.04 C ATOM 128 CD1 PHE A 8 12.830 -13.378 -0.890 1.00 12.33 C ATOM 129 CD2 PHE A 8 15.172 -13.081 -1.224 1.00 0.03 C ATOM 130 CE1 PHE A 8 13.064 -13.797 0.406 1.00 10.45 C ATOM 131 CE2 PHE A 8 15.412 -13.500 0.071 1.00 4.53 C ATOM 132 CZ PHE A 8 14.357 -13.857 0.888 1.00 40.42 C ATOM 0 H PHE A 8 13.527 -12.095 -5.546 1.00 12.22 H new ATOM 0 HA PHE A 8 14.936 -13.970 -4.078 1.00 52.01 H new ATOM 0 HB2 PHE A 8 14.239 -11.689 -3.338 1.00 2.43 H new ATOM 0 HB3 PHE A 8 12.582 -12.245 -3.213 1.00 2.43 H new ATOM 0 HD1 PHE A 8 11.817 -13.332 -1.261 1.00 12.33 H new ATOM 0 HD2 PHE A 8 16.001 -12.801 -1.857 1.00 0.03 H new ATOM 0 HE1 PHE A 8 12.237 -14.077 1.041 1.00 10.45 H new ATOM 0 HE2 PHE A 8 16.424 -13.548 0.444 1.00 4.53 H new ATOM 0 HZ PHE A 8 14.543 -14.182 1.901 1.00 40.42 H new ATOM 142 N ALA A 9 11.799 -14.786 -4.551 1.00 42.42 N ATOM 143 CA ALA A 9 10.830 -15.866 -4.419 1.00 20.24 C ATOM 144 C ALA A 9 11.303 -17.120 -5.146 1.00 72.03 C ATOM 145 O ALA A 9 11.138 -18.235 -4.651 1.00 54.45 O ATOM 146 CB ALA A 9 9.473 -15.426 -4.948 1.00 62.12 C ATOM 0 H ALA A 9 11.486 -14.008 -5.132 1.00 42.42 H new ATOM 0 HA ALA A 9 10.734 -16.107 -3.360 1.00 20.24 H new ATOM 0 HB1 ALA A 9 8.759 -16.243 -4.843 1.00 62.12 H new ATOM 0 HB2 ALA A 9 9.123 -14.564 -4.380 1.00 62.12 H new ATOM 0 HB3 ALA A 9 9.563 -15.156 -6.000 1.00 62.12 H new ATOM 152 N GLN A 10 11.890 -16.929 -6.323 1.00 63.52 N ATOM 153 CA GLN A 10 12.385 -18.046 -7.119 1.00 64.51 C ATOM 154 C GLN A 10 13.355 -18.902 -6.312 1.00 25.54 C ATOM 155 O GLN A 10 13.447 -20.113 -6.513 1.00 62.53 O ATOM 156 CB GLN A 10 13.072 -17.533 -8.386 1.00 5.25 C ATOM 157 CG GLN A 10 12.160 -16.712 -9.282 1.00 40.14 C ATOM 158 CD GLN A 10 12.705 -16.563 -10.689 1.00 75.24 C ATOM 159 OE1 GLN A 10 13.632 -17.269 -11.086 1.00 61.24 O ATOM 160 NE2 GLN A 10 12.129 -15.641 -11.453 1.00 23.42 N ATOM 0 H GLN A 10 12.034 -16.012 -6.746 1.00 63.52 H new ATOM 0 HA GLN A 10 11.532 -18.663 -7.401 1.00 64.51 H new ATOM 0 HB2 GLN A 10 13.932 -16.926 -8.103 1.00 5.25 H new ATOM 0 HB3 GLN A 10 13.454 -18.383 -8.952 1.00 5.25 H new ATOM 0 HG2 GLN A 10 11.178 -17.184 -9.325 1.00 40.14 H new ATOM 0 HG3 GLN A 10 12.020 -15.724 -8.844 1.00 40.14 H new ATOM 0 HE21 GLN A 10 11.363 -15.078 -11.083 1.00 23.42 H new ATOM 0 HE22 GLN A 10 12.453 -15.496 -12.409 1.00 23.42 H new ATOM 169 N VAL A 11 14.079 -18.265 -5.396 1.00 73.13 N ATOM 170 CA VAL A 11 15.042 -18.968 -4.557 1.00 71.24 C ATOM 171 C VAL A 11 14.343 -19.944 -3.618 1.00 32.15 C ATOM 172 O VAL A 11 14.865 -21.018 -3.318 1.00 64.04 O ATOM 173 CB VAL A 11 15.884 -17.984 -3.724 1.00 62.11 C ATOM 174 CG1 VAL A 11 16.979 -18.724 -2.970 1.00 12.51 C ATOM 175 CG2 VAL A 11 16.476 -16.903 -4.616 1.00 3.05 C ATOM 0 H VAL A 11 14.016 -17.263 -5.217 1.00 73.13 H new ATOM 0 HA VAL A 11 15.701 -19.521 -5.226 1.00 71.24 H new ATOM 0 HB VAL A 11 15.234 -17.504 -2.993 1.00 62.11 H new ATOM 0 HG11 VAL A 11 17.564 -18.013 -2.387 1.00 12.51 H new ATOM 0 HG12 VAL A 11 16.528 -19.458 -2.301 1.00 12.51 H new ATOM 0 HG13 VAL A 11 17.630 -19.233 -3.681 1.00 12.51 H new ATOM 0 HG21 VAL A 11 17.068 -16.216 -4.011 1.00 3.05 H new ATOM 0 HG22 VAL A 11 17.113 -17.363 -5.371 1.00 3.05 H new ATOM 0 HG23 VAL A 11 15.671 -16.354 -5.106 1.00 3.05 H new ATOM 185 N LYS A 12 13.157 -19.564 -3.154 1.00 71.03 N ATOM 186 CA LYS A 12 12.383 -20.405 -2.249 1.00 61.31 C ATOM 187 C LYS A 12 12.030 -21.734 -2.910 1.00 31.14 C ATOM 188 O LYS A 12 11.902 -22.757 -2.237 1.00 1.42 O ATOM 189 CB LYS A 12 11.105 -19.683 -1.816 1.00 22.31 C ATOM 190 CG LYS A 12 10.474 -20.264 -0.562 1.00 51.33 C ATOM 191 CD LYS A 12 9.031 -19.814 -0.405 1.00 1.41 C ATOM 192 CE LYS A 12 8.944 -18.434 0.228 1.00 13.54 C ATOM 193 NZ LYS A 12 9.179 -17.351 -0.766 1.00 42.24 N ATOM 0 H LYS A 12 12.711 -18.678 -3.390 1.00 71.03 H new ATOM 0 HA LYS A 12 12.994 -20.608 -1.369 1.00 61.31 H new ATOM 0 HB2 LYS A 12 11.332 -18.631 -1.644 1.00 22.31 H new ATOM 0 HB3 LYS A 12 10.381 -19.724 -2.630 1.00 22.31 H new ATOM 0 HG2 LYS A 12 10.514 -21.352 -0.604 1.00 51.33 H new ATOM 0 HG3 LYS A 12 11.049 -19.957 0.312 1.00 51.33 H new ATOM 0 HD2 LYS A 12 8.545 -19.799 -1.381 1.00 1.41 H new ATOM 0 HD3 LYS A 12 8.489 -20.533 0.210 1.00 1.41 H new ATOM 0 HE2 LYS A 12 7.961 -18.304 0.681 1.00 13.54 H new ATOM 0 HE3 LYS A 12 9.678 -18.356 1.030 1.00 13.54 H new ATOM 0 HZ1 LYS A 12 8.570 -16.538 -0.544 1.00 42.24 H new ATOM 0 HZ2 LYS A 12 10.176 -17.057 -0.730 1.00 42.24 H new ATOM 0 HZ3 LYS A 12 8.955 -17.701 -1.720 1.00 42.24 H new ATOM 207 N GLN A 13 11.875 -21.711 -4.229 1.00 41.05 N ATOM 208 CA GLN A 13 11.537 -22.915 -4.980 1.00 5.23 C ATOM 209 C GLN A 13 12.538 -24.031 -4.698 1.00 2.43 C ATOM 210 O GLN A 13 12.207 -25.212 -4.790 1.00 21.21 O ATOM 211 CB GLN A 13 11.501 -22.613 -6.479 1.00 32.41 C ATOM 212 CG GLN A 13 10.821 -23.697 -7.301 1.00 11.52 C ATOM 213 CD GLN A 13 10.423 -23.217 -8.683 1.00 30.12 C ATOM 214 OE1 GLN A 13 11.263 -23.088 -9.574 1.00 23.14 O ATOM 215 NE2 GLN A 13 9.136 -22.950 -8.869 1.00 74.32 N ATOM 0 H GLN A 13 11.978 -20.872 -4.800 1.00 41.05 H new ATOM 0 HA GLN A 13 10.550 -23.248 -4.660 1.00 5.23 H new ATOM 0 HB2 GLN A 13 10.982 -21.668 -6.639 1.00 32.41 H new ATOM 0 HB3 GLN A 13 12.521 -22.481 -6.839 1.00 32.41 H new ATOM 0 HG2 GLN A 13 11.492 -24.551 -7.396 1.00 11.52 H new ATOM 0 HG3 GLN A 13 9.934 -24.046 -6.772 1.00 11.52 H new ATOM 0 HE21 GLN A 13 8.474 -23.071 -8.102 1.00 74.32 H new ATOM 0 HE22 GLN A 13 8.809 -22.624 -9.778 1.00 74.32 H new ATOM 224 N MET A 14 13.763 -23.647 -4.354 1.00 44.11 N ATOM 225 CA MET A 14 14.812 -24.616 -4.058 1.00 3.22 C ATOM 226 C MET A 14 15.092 -24.673 -2.559 1.00 74.53 C ATOM 227 O MET A 14 16.156 -24.259 -2.100 1.00 64.53 O ATOM 228 CB MET A 14 16.094 -24.260 -4.814 1.00 13.51 C ATOM 229 CG MET A 14 16.125 -24.787 -6.239 1.00 61.40 C ATOM 230 SD MET A 14 17.499 -24.120 -7.197 1.00 1.31 S ATOM 231 CE MET A 14 17.647 -25.356 -8.484 1.00 20.50 C ATOM 0 H MET A 14 14.054 -22.673 -4.273 1.00 44.11 H new ATOM 0 HA MET A 14 14.467 -25.597 -4.384 1.00 3.22 H new ATOM 0 HB2 MET A 14 16.205 -23.176 -4.834 1.00 13.51 H new ATOM 0 HB3 MET A 14 16.950 -24.658 -4.269 1.00 13.51 H new ATOM 0 HG2 MET A 14 16.196 -25.875 -6.218 1.00 61.40 H new ATOM 0 HG3 MET A 14 15.187 -24.538 -6.735 1.00 61.40 H new ATOM 0 HE1 MET A 14 18.458 -25.083 -9.159 1.00 20.50 H new ATOM 0 HE2 MET A 14 17.860 -26.326 -8.034 1.00 20.50 H new ATOM 0 HE3 MET A 14 16.713 -25.413 -9.043 1.00 20.50 H new ATOM 696 N SER A 42 33.375 -59.596 -15.835 1.00 52.42 N ATOM 697 CA SER A 42 34.550 -60.329 -16.291 1.00 31.24 C ATOM 698 C SER A 42 34.258 -61.069 -17.593 1.00 14.23 C ATOM 699 O SER A 42 33.109 -61.156 -18.026 1.00 54.12 O ATOM 700 CB SER A 42 35.005 -61.321 -15.219 1.00 21.25 C ATOM 701 OG SER A 42 36.174 -62.011 -15.625 1.00 42.14 O ATOM 0 HA SER A 42 35.348 -59.610 -16.474 1.00 31.24 H new ATOM 0 HB2 SER A 42 35.198 -60.790 -14.287 1.00 21.25 H new ATOM 0 HB3 SER A 42 34.207 -62.037 -15.020 1.00 21.25 H new ATOM 0 HG SER A 42 36.445 -62.637 -14.922 1.00 42.14 H new ATOM 707 N PHE A 43 35.306 -61.600 -18.212 1.00 64.30 N ATOM 708 CA PHE A 43 35.164 -62.332 -19.465 1.00 61.13 C ATOM 709 C PHE A 43 34.574 -63.718 -19.222 1.00 22.10 C ATOM 710 O PHE A 43 33.936 -64.296 -20.102 1.00 54.33 O ATOM 711 CB PHE A 43 36.520 -62.458 -20.164 1.00 14.22 C ATOM 712 CG PHE A 43 37.086 -61.142 -20.615 1.00 11.22 C ATOM 713 CD1 PHE A 43 36.975 -60.741 -21.937 1.00 22.44 C ATOM 714 CD2 PHE A 43 37.729 -60.305 -19.717 1.00 65.40 C ATOM 715 CE1 PHE A 43 37.495 -59.531 -22.355 1.00 11.21 C ATOM 716 CE2 PHE A 43 38.251 -59.094 -20.129 1.00 53.44 C ATOM 717 CZ PHE A 43 38.134 -58.706 -21.450 1.00 64.41 C ATOM 0 H PHE A 43 36.264 -61.537 -17.867 1.00 64.30 H new ATOM 0 HA PHE A 43 34.483 -61.774 -20.107 1.00 61.13 H new ATOM 0 HB2 PHE A 43 37.227 -62.935 -19.485 1.00 14.22 H new ATOM 0 HB3 PHE A 43 36.415 -63.115 -21.028 1.00 14.22 H new ATOM 0 HD1 PHE A 43 36.476 -61.382 -22.649 1.00 22.44 H new ATOM 0 HD2 PHE A 43 37.823 -60.603 -18.683 1.00 65.40 H new ATOM 0 HE1 PHE A 43 37.402 -59.231 -23.388 1.00 11.21 H new ATOM 0 HE2 PHE A 43 38.750 -58.451 -19.419 1.00 53.44 H new ATOM 0 HZ PHE A 43 38.541 -57.760 -21.774 1.00 64.41 H new ATOM 727 N ILE A 44 34.793 -64.245 -18.022 1.00 64.42 N ATOM 728 CA ILE A 44 34.284 -65.563 -17.663 1.00 14.34 C ATOM 729 C ILE A 44 32.790 -65.671 -17.949 1.00 33.01 C ATOM 730 O ILE A 44 32.283 -66.751 -18.251 1.00 52.32 O ATOM 731 CB ILE A 44 34.534 -65.877 -16.176 1.00 10.42 C ATOM 732 CG1 ILE A 44 33.812 -64.860 -15.289 1.00 32.32 C ATOM 733 CG2 ILE A 44 36.026 -65.881 -15.879 1.00 42.43 C ATOM 734 CD1 ILE A 44 32.448 -65.324 -14.825 1.00 45.24 C ATOM 0 H ILE A 44 35.319 -63.780 -17.282 1.00 64.42 H new ATOM 0 HA ILE A 44 34.823 -66.287 -18.274 1.00 14.34 H new ATOM 0 HB ILE A 44 34.137 -66.868 -15.958 1.00 10.42 H new ATOM 0 HG12 ILE A 44 34.430 -64.647 -14.417 1.00 32.32 H new ATOM 0 HG13 ILE A 44 33.702 -63.925 -15.838 1.00 32.32 H new ATOM 0 HG21 ILE A 44 36.186 -66.104 -14.824 1.00 42.43 H new ATOM 0 HG22 ILE A 44 36.516 -66.639 -16.489 1.00 42.43 H new ATOM 0 HG23 ILE A 44 36.446 -64.902 -16.110 1.00 42.43 H new ATOM 0 HD11 ILE A 44 31.994 -64.554 -14.201 1.00 45.24 H new ATOM 0 HD12 ILE A 44 31.813 -65.510 -15.691 1.00 45.24 H new ATOM 0 HD13 ILE A 44 32.553 -66.243 -14.248 1.00 45.24 H new ATOM 746 N GLU A 45 32.091 -64.544 -17.853 1.00 20.11 N ATOM 747 CA GLU A 45 30.655 -64.513 -18.103 1.00 12.11 C ATOM 748 C GLU A 45 30.324 -65.143 -19.453 1.00 34.24 C ATOM 749 O GLU A 45 29.311 -65.828 -19.598 1.00 22.40 O ATOM 750 CB GLU A 45 30.138 -63.073 -18.059 1.00 62.34 C ATOM 751 CG GLU A 45 28.629 -62.964 -18.197 1.00 11.23 C ATOM 752 CD GLU A 45 28.187 -61.607 -18.710 1.00 33.11 C ATOM 753 OE1 GLU A 45 29.047 -60.710 -18.829 1.00 50.43 O ATOM 754 OE2 GLU A 45 26.981 -61.443 -18.992 1.00 5.23 O ATOM 0 H GLU A 45 32.496 -63.641 -17.604 1.00 20.11 H new ATOM 0 HA GLU A 45 30.163 -65.092 -17.321 1.00 12.11 H new ATOM 0 HB2 GLU A 45 30.442 -62.615 -17.118 1.00 62.34 H new ATOM 0 HB3 GLU A 45 30.610 -62.502 -18.859 1.00 62.34 H new ATOM 0 HG2 GLU A 45 28.273 -63.739 -18.876 1.00 11.23 H new ATOM 0 HG3 GLU A 45 28.165 -63.151 -17.229 1.00 11.23 H new ATOM 761 N ASP A 46 31.184 -64.906 -20.437 1.00 12.44 N ATOM 762 CA ASP A 46 30.984 -65.450 -21.775 1.00 10.32 C ATOM 763 C ASP A 46 31.396 -66.917 -21.832 1.00 31.43 C ATOM 764 O ASP A 46 30.886 -67.685 -22.649 1.00 20.21 O ATOM 765 CB ASP A 46 31.782 -64.643 -22.801 1.00 34.13 C ATOM 766 CG ASP A 46 31.503 -65.082 -24.225 1.00 41.40 C ATOM 767 OD1 ASP A 46 30.619 -64.479 -24.870 1.00 4.22 O ATOM 768 OD2 ASP A 46 32.170 -66.027 -24.695 1.00 75.02 O ATOM 0 H ASP A 46 32.027 -64.341 -20.333 1.00 12.44 H new ATOM 0 HA ASP A 46 29.923 -65.380 -22.014 1.00 10.32 H new ATOM 0 HB2 ASP A 46 31.540 -63.586 -22.696 1.00 34.13 H new ATOM 0 HB3 ASP A 46 32.847 -64.748 -22.593 1.00 34.13 H new ATOM 773 N LEU A 47 32.322 -67.301 -20.960 1.00 10.22 N ATOM 774 CA LEU A 47 32.804 -68.677 -20.911 1.00 51.20 C ATOM 775 C LEU A 47 31.656 -69.647 -20.650 1.00 40.21 C ATOM 776 O LEU A 47 31.591 -70.724 -21.245 1.00 4.50 O ATOM 777 CB LEU A 47 33.870 -68.826 -19.824 1.00 61.44 C ATOM 778 CG LEU A 47 34.883 -69.953 -20.029 1.00 22.33 C ATOM 779 CD1 LEU A 47 35.924 -69.554 -21.063 1.00 72.45 C ATOM 780 CD2 LEU A 47 35.551 -70.316 -18.710 1.00 40.42 C ATOM 0 H LEU A 47 32.754 -66.679 -20.277 1.00 10.22 H new ATOM 0 HA LEU A 47 33.245 -68.917 -21.879 1.00 51.20 H new ATOM 0 HB2 LEU A 47 34.414 -67.885 -19.745 1.00 61.44 H new ATOM 0 HB3 LEU A 47 33.368 -68.985 -18.870 1.00 61.44 H new ATOM 0 HG LEU A 47 34.352 -70.830 -20.398 1.00 22.33 H new ATOM 0 HD11 LEU A 47 36.636 -70.368 -21.195 1.00 72.45 H new ATOM 0 HD12 LEU A 47 35.432 -69.344 -22.013 1.00 72.45 H new ATOM 0 HD13 LEU A 47 36.451 -68.663 -20.723 1.00 72.45 H new ATOM 0 HD21 LEU A 47 36.269 -71.120 -18.875 1.00 40.42 H new ATOM 0 HD22 LEU A 47 36.069 -69.443 -18.312 1.00 40.42 H new ATOM 0 HD23 LEU A 47 34.795 -70.645 -17.998 1.00 40.42 H new ATOM 792 N LEU A 48 30.751 -69.258 -19.759 1.00 52.10 N ATOM 793 CA LEU A 48 29.603 -70.092 -19.421 1.00 32.14 C ATOM 794 C LEU A 48 28.673 -70.251 -20.619 1.00 53.30 C ATOM 795 O LEU A 48 27.982 -71.261 -20.753 1.00 12.15 O ATOM 796 CB LEU A 48 28.837 -69.487 -18.243 1.00 1.41 C ATOM 797 CG LEU A 48 29.354 -69.847 -16.850 1.00 33.54 C ATOM 798 CD1 LEU A 48 29.241 -71.345 -16.610 1.00 13.02 C ATOM 799 CD2 LEU A 48 30.793 -69.385 -16.678 1.00 63.23 C ATOM 0 H LEU A 48 30.790 -68.371 -19.258 1.00 52.10 H new ATOM 0 HA LEU A 48 29.973 -71.078 -19.138 1.00 32.14 H new ATOM 0 HB2 LEU A 48 28.852 -68.402 -18.345 1.00 1.41 H new ATOM 0 HB3 LEU A 48 27.795 -69.800 -18.314 1.00 1.41 H new ATOM 0 HG LEU A 48 28.739 -69.333 -16.111 1.00 33.54 H new ATOM 0 HD11 LEU A 48 29.614 -71.583 -15.614 1.00 13.02 H new ATOM 0 HD12 LEU A 48 28.197 -71.648 -16.689 1.00 13.02 H new ATOM 0 HD13 LEU A 48 29.831 -71.878 -17.355 1.00 13.02 H new ATOM 0 HD21 LEU A 48 31.143 -69.650 -15.680 1.00 63.23 H new ATOM 0 HD22 LEU A 48 31.422 -69.870 -17.424 1.00 63.23 H new ATOM 0 HD23 LEU A 48 30.846 -68.304 -16.806 1.00 63.23 H new ATOM 811 N PHE A 49 28.662 -69.247 -21.490 1.00 11.01 N ATOM 812 CA PHE A 49 27.818 -69.275 -22.679 1.00 33.34 C ATOM 813 C PHE A 49 28.458 -70.114 -23.781 1.00 3.12 C ATOM 814 O PHE A 49 27.765 -70.731 -24.588 1.00 50.54 O ATOM 815 CB PHE A 49 27.566 -67.854 -23.185 1.00 53.31 C ATOM 816 CG PHE A 49 26.507 -67.120 -22.411 1.00 64.55 C ATOM 817 CD1 PHE A 49 25.199 -67.576 -22.399 1.00 51.22 C ATOM 818 CD2 PHE A 49 26.821 -65.976 -21.697 1.00 2.51 C ATOM 819 CE1 PHE A 49 24.223 -66.904 -21.688 1.00 53.40 C ATOM 820 CE2 PHE A 49 25.849 -65.300 -20.984 1.00 4.54 C ATOM 821 CZ PHE A 49 24.548 -65.763 -20.980 1.00 64.42 C ATOM 0 H PHE A 49 29.228 -68.404 -21.395 1.00 11.01 H new ATOM 0 HA PHE A 49 26.866 -69.730 -22.407 1.00 33.34 H new ATOM 0 HB2 PHE A 49 28.497 -67.289 -23.137 1.00 53.31 H new ATOM 0 HB3 PHE A 49 27.274 -67.897 -24.234 1.00 53.31 H new ATOM 0 HD1 PHE A 49 24.939 -68.467 -22.952 1.00 51.22 H new ATOM 0 HD2 PHE A 49 27.836 -65.608 -21.697 1.00 2.51 H new ATOM 0 HE1 PHE A 49 23.207 -67.270 -21.686 1.00 53.40 H new ATOM 0 HE2 PHE A 49 26.107 -64.410 -20.430 1.00 4.54 H new ATOM 0 HZ PHE A 49 23.787 -65.235 -20.425 1.00 64.42 H new ATOM 831 N ASN A 50 29.787 -70.130 -23.807 1.00 21.42 N ATOM 832 CA ASN A 50 30.522 -70.892 -24.810 1.00 45.20 C ATOM 833 C ASN A 50 30.130 -72.366 -24.770 1.00 1.42 C ATOM 834 O ASN A 50 30.196 -73.065 -25.781 1.00 25.32 O ATOM 835 CB ASN A 50 32.029 -70.747 -24.587 1.00 22.33 C ATOM 836 CG ASN A 50 32.832 -71.744 -25.400 1.00 24.12 C ATOM 837 OD1 ASN A 50 32.749 -71.771 -26.628 1.00 11.02 O ATOM 838 ND2 ASN A 50 33.616 -72.570 -24.716 1.00 71.13 N ATOM 0 H ASN A 50 30.376 -69.624 -23.146 1.00 21.42 H new ATOM 0 HA ASN A 50 30.266 -70.494 -25.792 1.00 45.20 H new ATOM 0 HB2 ASN A 50 32.337 -69.735 -24.851 1.00 22.33 H new ATOM 0 HB3 ASN A 50 32.252 -70.882 -23.529 1.00 22.33 H new ATOM 0 HD21 ASN A 50 34.180 -73.262 -25.208 1.00 71.13 H new ATOM 0 HD22 ASN A 50 33.653 -72.512 -23.698 1.00 71.13 H new ATOM 845 N LYS A 51 29.721 -72.831 -23.595 1.00 35.32 N ATOM 846 CA LYS A 51 29.315 -74.221 -23.421 1.00 61.12 C ATOM 847 C LYS A 51 28.123 -74.556 -24.312 1.00 43.45 C ATOM 848 O LYS A 51 27.950 -75.700 -24.731 1.00 22.41 O ATOM 849 CB LYS A 51 28.962 -74.492 -21.957 1.00 2.21 C ATOM 850 CG LYS A 51 30.144 -74.361 -21.012 1.00 63.12 C ATOM 851 CD LYS A 51 29.727 -74.567 -19.565 1.00 44.45 C ATOM 852 CE LYS A 51 29.290 -76.001 -19.310 1.00 12.42 C ATOM 853 NZ LYS A 51 29.549 -76.417 -17.904 1.00 34.23 N ATOM 0 H LYS A 51 29.662 -72.266 -22.748 1.00 35.32 H new ATOM 0 HA LYS A 51 30.152 -74.856 -23.710 1.00 61.12 H new ATOM 0 HB2 LYS A 51 28.180 -73.799 -21.646 1.00 2.21 H new ATOM 0 HB3 LYS A 51 28.549 -75.497 -21.872 1.00 2.21 H new ATOM 0 HG2 LYS A 51 30.907 -75.092 -21.279 1.00 63.12 H new ATOM 0 HG3 LYS A 51 30.594 -73.375 -21.125 1.00 63.12 H new ATOM 0 HD2 LYS A 51 30.559 -74.316 -18.906 1.00 44.45 H new ATOM 0 HD3 LYS A 51 28.910 -73.888 -19.320 1.00 44.45 H new ATOM 0 HE2 LYS A 51 28.227 -76.101 -19.529 1.00 12.42 H new ATOM 0 HE3 LYS A 51 29.819 -76.669 -19.990 1.00 12.42 H new ATOM 0 HZ1 LYS A 51 29.238 -77.400 -17.770 1.00 34.23 H new ATOM 0 HZ2 LYS A 51 30.567 -76.346 -17.703 1.00 34.23 H new ATOM 0 HZ3 LYS A 51 29.024 -75.796 -17.256 1.00 34.23 H new ATOM 897 N LEU A 54 22.694 -75.487 -23.889 1.00 74.43 N ATOM 898 CA LEU A 54 21.278 -75.361 -24.220 1.00 64.02 C ATOM 899 C LEU A 54 20.957 -76.085 -25.524 1.00 22.13 C ATOM 900 O LEU A 54 19.829 -76.526 -25.738 1.00 73.33 O ATOM 901 CB LEU A 54 20.891 -73.886 -24.334 1.00 51.31 C ATOM 902 CG LEU A 54 19.395 -73.577 -24.257 1.00 43.31 C ATOM 903 CD1 LEU A 54 19.167 -72.177 -23.707 1.00 31.52 C ATOM 904 CD2 LEU A 54 18.749 -73.725 -25.627 1.00 32.23 C ATOM 0 HA LEU A 54 20.700 -75.821 -23.419 1.00 64.02 H new ATOM 0 HB2 LEU A 54 21.397 -73.336 -23.540 1.00 51.31 H new ATOM 0 HB3 LEU A 54 21.273 -73.503 -25.280 1.00 51.31 H new ATOM 0 HG LEU A 54 18.930 -74.292 -23.579 1.00 43.31 H new ATOM 0 HD11 LEU A 54 18.097 -71.975 -23.659 1.00 31.52 H new ATOM 0 HD12 LEU A 54 19.595 -72.105 -22.707 1.00 31.52 H new ATOM 0 HD13 LEU A 54 19.646 -71.447 -24.360 1.00 31.52 H new ATOM 0 HD21 LEU A 54 17.685 -73.501 -25.553 1.00 32.23 H new ATOM 0 HD22 LEU A 54 19.218 -73.033 -26.327 1.00 32.23 H new ATOM 0 HD23 LEU A 54 18.881 -74.747 -25.983 1.00 32.23 H new ATOM 916 N ALA A 55 21.958 -76.205 -26.390 1.00 31.20 N ATOM 917 CA ALA A 55 21.783 -76.880 -27.670 1.00 42.53 C ATOM 918 C ALA A 55 21.210 -78.280 -27.480 1.00 4.24 C ATOM 919 O ALA A 55 20.475 -78.781 -28.330 1.00 71.22 O ATOM 920 CB ALA A 55 23.107 -76.946 -28.417 1.00 2.01 C ATOM 0 H ALA A 55 22.898 -75.844 -26.228 1.00 31.20 H new ATOM 0 HA ALA A 55 21.072 -76.303 -28.262 1.00 42.53 H new ATOM 0 HB1 ALA A 55 22.962 -77.453 -29.371 1.00 2.01 H new ATOM 0 HB2 ALA A 55 23.475 -75.936 -28.595 1.00 2.01 H new ATOM 0 HB3 ALA A 55 23.834 -77.497 -27.821 1.00 2.01 H new ATOM 926 N ASP A 56 21.552 -78.906 -26.359 1.00 65.23 N ATOM 927 CA ASP A 56 21.072 -80.249 -26.057 1.00 33.42 C ATOM 928 C ASP A 56 19.550 -80.269 -25.944 1.00 65.52 C ATOM 929 O ASP A 56 18.905 -81.254 -26.302 1.00 32.24 O ATOM 930 CB ASP A 56 21.698 -80.758 -24.758 1.00 25.03 C ATOM 931 CG ASP A 56 21.678 -82.271 -24.658 1.00 54.33 C ATOM 932 OD1 ASP A 56 22.133 -82.935 -25.613 1.00 54.23 O ATOM 933 OD2 ASP A 56 21.207 -82.790 -23.625 1.00 70.41 O ATOM 0 H ASP A 56 22.160 -78.505 -25.645 1.00 65.23 H new ATOM 0 HA ASP A 56 21.367 -80.906 -26.875 1.00 33.42 H new ATOM 0 HB2 ASP A 56 22.728 -80.406 -24.692 1.00 25.03 H new ATOM 0 HB3 ASP A 56 21.162 -80.334 -23.909 1.00 25.03 H new ATOM 938 N ALA A 57 18.985 -79.176 -25.444 1.00 12.10 N ATOM 939 CA ALA A 57 17.540 -79.068 -25.285 1.00 11.30 C ATOM 940 C ALA A 57 16.831 -79.165 -26.631 1.00 53.34 C ATOM 941 O ALA A 57 15.675 -79.580 -26.707 1.00 10.42 O ATOM 942 CB ALA A 57 17.182 -77.762 -24.590 1.00 73.25 C ATOM 0 H ALA A 57 19.505 -78.352 -25.142 1.00 12.10 H new ATOM 0 HA ALA A 57 17.204 -79.900 -24.666 1.00 11.30 H new ATOM 0 HB1 ALA A 57 16.100 -77.694 -24.478 1.00 73.25 H new ATOM 0 HB2 ALA A 57 17.651 -77.733 -23.607 1.00 73.25 H new ATOM 0 HB3 ALA A 57 17.538 -76.923 -25.187 1.00 73.25 H new ATOM 948 N GLY A 58 17.531 -78.778 -27.694 1.00 22.35 N ATOM 949 CA GLY A 58 16.951 -78.829 -29.023 1.00 5.10 C ATOM 950 C GLY A 58 17.050 -80.207 -29.647 1.00 3.15 C ATOM 951 O GLY A 58 16.302 -80.534 -30.568 1.00 23.50 O ATOM 0 H GLY A 58 18.489 -78.430 -27.658 1.00 22.35 H new ATOM 0 HA2 GLY A 58 15.904 -78.532 -28.970 1.00 5.10 H new ATOM 0 HA3 GLY A 58 17.456 -78.106 -29.664 1.00 5.10 H new ATOM 955 N PHE A 59 17.977 -81.017 -29.145 1.00 11.42 N ATOM 956 CA PHE A 59 18.173 -82.366 -29.661 1.00 30.55 C ATOM 957 C PHE A 59 16.938 -83.228 -29.412 1.00 63.15 C ATOM 958 O PHE A 59 16.651 -84.153 -30.172 1.00 51.31 O ATOM 959 CB PHE A 59 19.398 -83.011 -29.009 1.00 21.31 C ATOM 960 CG PHE A 59 19.756 -84.347 -29.596 1.00 2.40 C ATOM 961 CD1 PHE A 59 20.199 -84.446 -30.905 1.00 73.51 C ATOM 962 CD2 PHE A 59 19.650 -85.502 -28.839 1.00 32.03 C ATOM 963 CE1 PHE A 59 20.529 -85.674 -31.448 1.00 45.33 C ATOM 964 CE2 PHE A 59 19.980 -86.732 -29.376 1.00 55.23 C ATOM 965 CZ PHE A 59 20.419 -86.818 -30.683 1.00 53.00 C ATOM 0 H PHE A 59 18.604 -80.762 -28.382 1.00 11.42 H new ATOM 0 HA PHE A 59 18.336 -82.297 -30.737 1.00 30.55 H new ATOM 0 HB2 PHE A 59 20.250 -82.339 -29.110 1.00 21.31 H new ATOM 0 HB3 PHE A 59 19.211 -83.130 -27.942 1.00 21.31 H new ATOM 0 HD1 PHE A 59 20.288 -83.554 -31.508 1.00 73.51 H new ATOM 0 HD2 PHE A 59 19.305 -85.441 -27.817 1.00 32.03 H new ATOM 0 HE1 PHE A 59 20.873 -85.738 -32.470 1.00 45.33 H new ATOM 0 HE2 PHE A 59 19.895 -87.625 -28.774 1.00 55.23 H new ATOM 0 HZ PHE A 59 20.676 -87.778 -31.106 1.00 53.00 H new ATOM 975 N MET A 60 16.213 -82.918 -28.343 1.00 54.32 N ATOM 976 CA MET A 60 15.008 -83.663 -27.995 1.00 5.12 C ATOM 977 C MET A 60 14.033 -83.698 -29.167 1.00 31.51 C ATOM 978 O MET A 60 13.235 -84.627 -29.296 1.00 14.12 O ATOM 979 CB MET A 60 14.333 -83.039 -26.772 1.00 54.13 C ATOM 980 CG MET A 60 13.694 -81.688 -27.054 1.00 64.31 C ATOM 981 SD MET A 60 11.923 -81.809 -27.370 1.00 63.41 S ATOM 982 CE MET A 60 11.329 -82.339 -25.766 1.00 14.24 C ATOM 0 H MET A 60 16.438 -82.157 -27.703 1.00 54.32 H new ATOM 0 HA MET A 60 15.299 -84.686 -27.758 1.00 5.12 H new ATOM 0 HB2 MET A 60 13.570 -83.722 -26.400 1.00 54.13 H new ATOM 0 HB3 MET A 60 15.072 -82.924 -25.979 1.00 54.13 H new ATOM 0 HG2 MET A 60 13.863 -81.026 -26.205 1.00 64.31 H new ATOM 0 HG3 MET A 60 14.182 -81.232 -27.915 1.00 64.31 H new ATOM 0 HE1 MET A 60 10.304 -81.996 -25.626 1.00 14.24 H new ATOM 0 HE2 MET A 60 11.359 -83.427 -25.708 1.00 14.24 H new ATOM 0 HE3 MET A 60 11.962 -81.917 -24.986 1.00 14.24 H new ATOM 992 N LYS A 61 14.102 -82.682 -30.020 1.00 1.25 N ATOM 993 CA LYS A 61 13.226 -82.596 -31.182 1.00 21.50 C ATOM 994 C LYS A 61 13.299 -83.874 -32.013 1.00 14.33 C ATOM 995 O LYS A 61 12.316 -84.275 -32.636 1.00 23.20 O ATOM 996 CB LYS A 61 13.606 -81.392 -32.045 1.00 44.45 C ATOM 997 CG LYS A 61 12.614 -81.104 -33.159 1.00 42.00 C ATOM 998 CD LYS A 61 13.135 -80.037 -34.108 1.00 35.22 C ATOM 999 CE LYS A 61 13.111 -78.659 -33.464 1.00 23.41 C ATOM 1000 NZ LYS A 61 14.365 -78.378 -32.711 1.00 12.12 N ATOM 0 H LYS A 61 14.757 -81.905 -29.928 1.00 1.25 H new ATOM 0 HA LYS A 61 12.203 -82.472 -30.827 1.00 21.50 H new ATOM 0 HB2 LYS A 61 13.690 -80.511 -31.408 1.00 44.45 H new ATOM 0 HB3 LYS A 61 14.590 -81.565 -32.482 1.00 44.45 H new ATOM 0 HG2 LYS A 61 12.414 -82.020 -33.715 1.00 42.00 H new ATOM 0 HG3 LYS A 61 11.667 -80.779 -32.729 1.00 42.00 H new ATOM 0 HD2 LYS A 61 14.154 -80.282 -34.408 1.00 35.22 H new ATOM 0 HD3 LYS A 61 12.529 -80.027 -35.014 1.00 35.22 H new ATOM 0 HE2 LYS A 61 12.972 -77.900 -34.234 1.00 23.41 H new ATOM 0 HE3 LYS A 61 12.258 -78.588 -32.789 1.00 23.41 H new ATOM 0 HZ1 LYS A 61 14.138 -78.205 -31.711 1.00 12.12 H new ATOM 0 HZ2 LYS A 61 15.004 -79.195 -32.784 1.00 12.12 H new ATOM 0 HZ3 LYS A 61 14.829 -77.538 -33.111 1.00 12.12 H new ATOM 1014 N GLN A 62 14.467 -84.507 -32.015 1.00 31.30 N ATOM 1015 CA GLN A 62 14.666 -85.740 -32.769 1.00 14.52 C ATOM 1016 C GLN A 62 13.631 -86.789 -32.378 1.00 75.45 C ATOM 1017 O GLN A 62 13.060 -87.463 -33.237 1.00 44.23 O ATOM 1018 CB GLN A 62 16.076 -86.284 -32.534 1.00 34.32 C ATOM 1019 CG GLN A 62 16.382 -87.543 -33.329 1.00 50.25 C ATOM 1020 CD GLN A 62 16.760 -87.247 -34.767 1.00 43.33 C ATOM 1021 OE1 GLN A 62 17.812 -86.667 -35.038 1.00 3.34 O ATOM 1022 NE2 GLN A 62 15.902 -87.645 -35.699 1.00 44.45 N ATOM 0 H GLN A 62 15.290 -84.187 -31.504 1.00 31.30 H new ATOM 0 HA GLN A 62 14.544 -85.513 -33.828 1.00 14.52 H new ATOM 0 HB2 GLN A 62 16.802 -85.514 -32.795 1.00 34.32 H new ATOM 0 HB3 GLN A 62 16.203 -86.495 -31.472 1.00 34.32 H new ATOM 0 HG2 GLN A 62 17.197 -88.084 -32.847 1.00 50.25 H new ATOM 0 HG3 GLN A 62 15.511 -88.199 -33.314 1.00 50.25 H new ATOM 0 HE21 GLN A 62 15.042 -88.122 -35.430 1.00 44.45 H new ATOM 0 HE22 GLN A 62 16.103 -87.473 -36.684 1.00 44.45 H new ATOM 1031 N TYR A 63 13.393 -86.924 -31.079 1.00 11.25 N ATOM 1032 CA TYR A 63 12.428 -87.894 -30.574 1.00 42.12 C ATOM 1033 C TYR A 63 11.014 -87.540 -31.023 1.00 52.23 C ATOM 1034 O TYR A 63 10.169 -88.416 -31.201 1.00 32.13 O ATOM 1035 CB TYR A 63 12.489 -87.959 -29.047 1.00 43.42 C ATOM 1036 CG TYR A 63 11.601 -89.026 -28.450 1.00 74.54 C ATOM 1037 CD1 TYR A 63 10.403 -88.694 -27.829 1.00 51.33 C ATOM 1038 CD2 TYR A 63 11.959 -90.368 -28.507 1.00 13.34 C ATOM 1039 CE1 TYR A 63 9.588 -89.666 -27.282 1.00 10.20 C ATOM 1040 CE2 TYR A 63 11.149 -91.346 -27.963 1.00 63.54 C ATOM 1041 CZ TYR A 63 9.965 -90.991 -27.352 1.00 2.40 C ATOM 1042 OH TYR A 63 9.157 -91.963 -26.808 1.00 51.44 O ATOM 0 H TYR A 63 13.855 -86.374 -30.355 1.00 11.25 H new ATOM 0 HA TYR A 63 12.686 -88.871 -30.983 1.00 42.12 H new ATOM 0 HB2 TYR A 63 13.519 -88.142 -28.741 1.00 43.42 H new ATOM 0 HB3 TYR A 63 12.203 -86.990 -28.639 1.00 43.42 H new ATOM 0 HD1 TYR A 63 10.104 -87.658 -27.773 1.00 51.33 H new ATOM 0 HD2 TYR A 63 12.886 -90.651 -28.984 1.00 13.34 H new ATOM 0 HE1 TYR A 63 8.661 -89.390 -26.802 1.00 10.20 H new ATOM 0 HE2 TYR A 63 11.442 -92.384 -28.016 1.00 63.54 H new ATOM 0 HH TYR A 63 9.567 -92.843 -26.943 1.00 51.44 H new ATOM 1052 N GLY A 64 10.764 -86.247 -31.206 1.00 42.41 N ATOM 1053 CA GLY A 64 9.452 -85.798 -31.633 1.00 50.44 C ATOM 1054 C GLY A 64 8.971 -86.514 -32.880 1.00 24.44 C ATOM 1055 O GLY A 64 9.754 -87.169 -33.567 1.00 43.11 O ATOM 0 H GLY A 64 11.447 -85.502 -31.066 1.00 42.41 H new ATOM 0 HA2 GLY A 64 8.736 -85.959 -30.827 1.00 50.44 H new ATOM 0 HA3 GLY A 64 9.483 -84.725 -31.823 1.00 50.44 H new