USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 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 Set 1.1: A 10 GLN : amide:sc= 0 X(o=-0.33,f=-0.59) USER MOD Set 1.2: A 13 GLN : amide:sc= -0.331 X(o=-0.33,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= -0.0773 (180deg=-0.537) USER MOD Single : A 14 MET CE :methyl 156:sc= -0.254 (180deg=-0.884) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 51 LYS NZ :NH3+ -166:sc= -0.0074 (180deg=-0.155) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 174:sc= 0.0275 (180deg=0.00697) USER MOD Single : A 62 GLN : amide:sc= -0.0909 X(o=-0.091,f=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 9.211 -27.344 -0.921 1.00 11.12 N ATOM 92 CA GLU A 6 10.544 -27.934 -0.952 1.00 32.53 C ATOM 93 C GLU A 6 11.418 -27.250 -1.999 1.00 31.21 C ATOM 94 O GLU A 6 11.917 -27.892 -2.923 1.00 23.52 O ATOM 95 CB GLU A 6 10.455 -29.433 -1.246 1.00 61.42 C ATOM 96 CG GLU A 6 11.600 -30.239 -0.654 1.00 54.34 C ATOM 97 CD GLU A 6 11.446 -31.729 -0.888 1.00 62.10 C ATOM 98 OE1 GLU A 6 12.025 -32.514 -0.107 1.00 53.15 O ATOM 99 OE2 GLU A 6 10.749 -32.111 -1.851 1.00 15.43 O ATOM 0 HA GLU A 6 11.000 -27.789 0.027 1.00 32.53 H new ATOM 0 HB2 GLU A 6 9.512 -29.816 -0.855 1.00 61.42 H new ATOM 0 HB3 GLU A 6 10.437 -29.582 -2.326 1.00 61.42 H new ATOM 0 HG2 GLU A 6 12.540 -29.902 -1.090 1.00 54.34 H new ATOM 0 HG3 GLU A 6 11.659 -30.047 0.417 1.00 54.34 H new ATOM 106 N VAL A 7 11.598 -25.942 -1.848 1.00 12.24 N ATOM 107 CA VAL A 7 12.411 -25.169 -2.779 1.00 24.33 C ATOM 108 C VAL A 7 13.772 -25.823 -2.993 1.00 30.02 C ATOM 109 O VAL A 7 14.338 -25.761 -4.084 1.00 50.34 O ATOM 110 CB VAL A 7 12.620 -23.727 -2.279 1.00 71.42 C ATOM 111 CG1 VAL A 7 13.327 -23.726 -0.932 1.00 50.44 C ATOM 112 CG2 VAL A 7 13.402 -22.917 -3.302 1.00 72.32 C ATOM 0 H VAL A 7 11.191 -25.395 -1.089 1.00 12.24 H new ATOM 0 HA VAL A 7 11.870 -25.143 -3.725 1.00 24.33 H new ATOM 0 HB VAL A 7 11.643 -23.260 -2.150 1.00 71.42 H new ATOM 0 HG11 VAL A 7 13.466 -22.699 -0.595 1.00 50.44 H new ATOM 0 HG12 VAL A 7 12.724 -24.268 -0.204 1.00 50.44 H new ATOM 0 HG13 VAL A 7 14.299 -24.210 -1.031 1.00 50.44 H new ATOM 0 HG21 VAL A 7 13.541 -21.901 -2.933 1.00 72.32 H new ATOM 0 HG22 VAL A 7 14.375 -23.380 -3.465 1.00 72.32 H new ATOM 0 HG23 VAL A 7 12.851 -22.889 -4.242 1.00 72.32 H new ATOM 122 N PHE A 8 14.292 -26.451 -1.943 1.00 43.24 N ATOM 123 CA PHE A 8 15.588 -27.117 -2.016 1.00 13.53 C ATOM 124 C PHE A 8 15.627 -28.106 -3.177 1.00 35.14 C ATOM 125 O PHE A 8 16.662 -28.288 -3.817 1.00 33.25 O ATOM 126 CB PHE A 8 15.886 -27.842 -0.702 1.00 61.21 C ATOM 127 CG PHE A 8 17.332 -28.214 -0.537 1.00 41.55 C ATOM 128 CD1 PHE A 8 17.873 -29.276 -1.243 1.00 32.41 C ATOM 129 CD2 PHE A 8 18.151 -27.500 0.323 1.00 15.13 C ATOM 130 CE1 PHE A 8 19.203 -29.621 -1.094 1.00 2.50 C ATOM 131 CE2 PHE A 8 19.482 -27.839 0.476 1.00 74.11 C ATOM 132 CZ PHE A 8 20.008 -28.901 -0.233 1.00 23.44 C ATOM 0 H PHE A 8 13.836 -26.513 -1.032 1.00 43.24 H new ATOM 0 HA PHE A 8 16.351 -26.357 -2.185 1.00 13.53 H new ATOM 0 HB2 PHE A 8 15.585 -27.206 0.131 1.00 61.21 H new ATOM 0 HB3 PHE A 8 15.278 -28.745 -0.649 1.00 61.21 H new ATOM 0 HD1 PHE A 8 17.248 -29.841 -1.918 1.00 32.41 H new ATOM 0 HD2 PHE A 8 17.744 -26.669 0.880 1.00 15.13 H new ATOM 0 HE1 PHE A 8 19.612 -30.452 -1.650 1.00 2.50 H new ATOM 0 HE2 PHE A 8 20.110 -27.274 1.149 1.00 74.11 H new ATOM 0 HZ PHE A 8 21.048 -29.168 -0.114 1.00 23.44 H new ATOM 142 N ALA A 9 14.491 -28.743 -3.442 1.00 34.04 N ATOM 143 CA ALA A 9 14.393 -29.713 -4.525 1.00 44.24 C ATOM 144 C ALA A 9 14.789 -29.087 -5.859 1.00 34.32 C ATOM 145 O ALA A 9 15.195 -29.787 -6.786 1.00 20.00 O ATOM 146 CB ALA A 9 12.983 -30.278 -4.603 1.00 30.21 C ATOM 0 H ALA A 9 13.625 -28.604 -2.921 1.00 34.04 H new ATOM 0 HA ALA A 9 15.087 -30.527 -4.314 1.00 44.24 H new ATOM 0 HB1 ALA A 9 12.925 -31.001 -5.417 1.00 30.21 H new ATOM 0 HB2 ALA A 9 12.736 -30.770 -3.662 1.00 30.21 H new ATOM 0 HB3 ALA A 9 12.276 -29.469 -4.786 1.00 30.21 H new ATOM 152 N GLN A 10 14.666 -27.767 -5.947 1.00 53.13 N ATOM 153 CA GLN A 10 15.009 -27.048 -7.169 1.00 22.33 C ATOM 154 C GLN A 10 16.458 -27.310 -7.565 1.00 64.31 C ATOM 155 O GLN A 10 16.828 -27.177 -8.732 1.00 34.10 O ATOM 156 CB GLN A 10 14.782 -25.547 -6.983 1.00 61.03 C ATOM 157 CG GLN A 10 13.318 -25.167 -6.834 1.00 32.25 C ATOM 158 CD GLN A 10 12.590 -25.113 -8.162 1.00 41.23 C ATOM 159 OE1 GLN A 10 12.221 -26.145 -8.724 1.00 0.32 O ATOM 160 NE2 GLN A 10 12.379 -23.905 -8.673 1.00 64.43 N ATOM 0 H GLN A 10 14.332 -27.174 -5.188 1.00 53.13 H new ATOM 0 HA GLN A 10 14.362 -27.410 -7.968 1.00 22.33 H new ATOM 0 HB2 GLN A 10 15.327 -25.212 -6.101 1.00 61.03 H new ATOM 0 HB3 GLN A 10 15.201 -25.016 -7.837 1.00 61.03 H new ATOM 0 HG2 GLN A 10 12.824 -25.888 -6.183 1.00 32.25 H new ATOM 0 HG3 GLN A 10 13.247 -24.195 -6.346 1.00 32.25 H new ATOM 0 HE21 GLN A 10 12.702 -23.076 -8.173 1.00 64.43 H new ATOM 0 HE22 GLN A 10 11.894 -23.806 -9.565 1.00 64.43 H new ATOM 169 N VAL A 11 17.276 -27.683 -6.586 1.00 25.30 N ATOM 170 CA VAL A 11 18.686 -27.965 -6.833 1.00 13.33 C ATOM 171 C VAL A 11 18.854 -29.000 -7.939 1.00 72.00 C ATOM 172 O VAL A 11 19.820 -28.959 -8.702 1.00 34.24 O ATOM 173 CB VAL A 11 19.388 -28.472 -5.559 1.00 40.21 C ATOM 174 CG1 VAL A 11 18.782 -29.790 -5.104 1.00 33.43 C ATOM 175 CG2 VAL A 11 20.883 -28.617 -5.798 1.00 23.31 C ATOM 0 H VAL A 11 16.987 -27.797 -5.614 1.00 25.30 H new ATOM 0 HA VAL A 11 19.147 -27.027 -7.144 1.00 13.33 H new ATOM 0 HB VAL A 11 19.239 -27.739 -4.766 1.00 40.21 H new ATOM 0 HG11 VAL A 11 19.291 -30.133 -4.203 1.00 33.43 H new ATOM 0 HG12 VAL A 11 17.722 -29.649 -4.891 1.00 33.43 H new ATOM 0 HG13 VAL A 11 18.898 -30.535 -5.891 1.00 33.43 H new ATOM 0 HG21 VAL A 11 21.364 -28.976 -4.888 1.00 23.31 H new ATOM 0 HG22 VAL A 11 21.055 -29.329 -6.605 1.00 23.31 H new ATOM 0 HG23 VAL A 11 21.303 -27.649 -6.073 1.00 23.31 H new ATOM 185 N LYS A 12 17.907 -29.928 -8.022 1.00 31.41 N ATOM 186 CA LYS A 12 17.947 -30.975 -9.036 1.00 65.02 C ATOM 187 C LYS A 12 17.399 -30.466 -10.365 1.00 75.23 C ATOM 188 O LYS A 12 17.710 -31.010 -11.424 1.00 63.32 O ATOM 189 CB LYS A 12 17.145 -32.193 -8.574 1.00 21.33 C ATOM 190 CG LYS A 12 15.641 -31.990 -8.633 1.00 41.55 C ATOM 191 CD LYS A 12 15.020 -32.758 -9.788 1.00 34.25 C ATOM 192 CE LYS A 12 13.528 -32.968 -9.578 1.00 53.34 C ATOM 193 NZ LYS A 12 13.249 -33.843 -8.406 1.00 5.52 N ATOM 0 H LYS A 12 17.101 -29.976 -7.398 1.00 31.41 H new ATOM 0 HA LYS A 12 18.987 -31.267 -9.180 1.00 65.02 H new ATOM 0 HB2 LYS A 12 17.412 -33.049 -9.193 1.00 21.33 H new ATOM 0 HB3 LYS A 12 17.430 -32.438 -7.551 1.00 21.33 H new ATOM 0 HG2 LYS A 12 15.192 -32.316 -7.695 1.00 41.55 H new ATOM 0 HG3 LYS A 12 15.420 -30.928 -8.740 1.00 41.55 H new ATOM 0 HD2 LYS A 12 15.185 -32.215 -10.718 1.00 34.25 H new ATOM 0 HD3 LYS A 12 15.514 -33.724 -9.891 1.00 34.25 H new ATOM 0 HE2 LYS A 12 13.042 -32.003 -9.434 1.00 53.34 H new ATOM 0 HE3 LYS A 12 13.094 -33.412 -10.474 1.00 53.34 H new ATOM 0 HZ1 LYS A 12 12.316 -34.289 -8.520 1.00 5.52 H new ATOM 0 HZ2 LYS A 12 13.980 -34.580 -8.341 1.00 5.52 H new ATOM 0 HZ3 LYS A 12 13.255 -33.272 -7.537 1.00 5.52 H new ATOM 207 N GLN A 13 16.582 -29.420 -10.301 1.00 53.33 N ATOM 208 CA GLN A 13 15.991 -28.838 -11.501 1.00 32.03 C ATOM 209 C GLN A 13 17.069 -28.468 -12.514 1.00 12.31 C ATOM 210 O GLN A 13 16.900 -28.670 -13.716 1.00 51.20 O ATOM 211 CB GLN A 13 15.166 -27.601 -11.140 1.00 45.12 C ATOM 212 CG GLN A 13 14.157 -27.210 -12.208 1.00 30.35 C ATOM 213 CD GLN A 13 13.317 -26.014 -11.806 1.00 41.34 C ATOM 214 OE1 GLN A 13 12.095 -26.020 -11.958 1.00 1.50 O ATOM 215 NE2 GLN A 13 13.969 -24.978 -11.291 1.00 24.31 N ATOM 0 H GLN A 13 16.314 -28.958 -9.432 1.00 53.33 H new ATOM 0 HA GLN A 13 15.336 -29.584 -11.952 1.00 32.03 H new ATOM 0 HB2 GLN A 13 14.639 -27.787 -10.204 1.00 45.12 H new ATOM 0 HB3 GLN A 13 15.841 -26.763 -10.965 1.00 45.12 H new ATOM 0 HG2 GLN A 13 14.684 -26.984 -13.135 1.00 30.35 H new ATOM 0 HG3 GLN A 13 13.502 -28.057 -12.412 1.00 30.35 H new ATOM 0 HE21 GLN A 13 14.983 -25.016 -11.183 1.00 24.31 H new ATOM 0 HE22 GLN A 13 13.456 -24.144 -11.004 1.00 24.31 H new ATOM 224 N MET A 14 18.177 -27.924 -12.020 1.00 75.30 N ATOM 225 CA MET A 14 19.283 -27.526 -12.883 1.00 74.52 C ATOM 226 C MET A 14 20.479 -27.067 -12.056 1.00 43.14 C ATOM 227 O MET A 14 20.322 -26.579 -10.937 1.00 52.41 O ATOM 228 CB MET A 14 18.842 -26.408 -13.830 1.00 23.22 C ATOM 229 CG MET A 14 19.708 -26.289 -15.073 1.00 42.54 C ATOM 230 SD MET A 14 19.322 -27.541 -16.312 1.00 23.14 S ATOM 231 CE MET A 14 17.656 -27.066 -16.766 1.00 42.10 C ATOM 0 H MET A 14 18.332 -27.749 -11.027 1.00 75.30 H new ATOM 0 HA MET A 14 19.583 -28.393 -13.472 1.00 74.52 H new ATOM 0 HB2 MET A 14 17.810 -26.585 -14.132 1.00 23.22 H new ATOM 0 HB3 MET A 14 18.859 -25.460 -13.293 1.00 23.22 H new ATOM 0 HG2 MET A 14 19.576 -25.299 -15.509 1.00 42.54 H new ATOM 0 HG3 MET A 14 20.757 -26.375 -14.790 1.00 42.54 H new ATOM 0 HE1 MET A 14 17.434 -27.432 -17.768 1.00 42.10 H new ATOM 0 HE2 MET A 14 16.949 -27.497 -16.057 1.00 42.10 H new ATOM 0 HE3 MET A 14 17.570 -25.980 -16.749 1.00 42.10 H new ATOM 696 N SER A 42 31.681 -65.283 -7.618 1.00 44.10 N ATOM 697 CA SER A 42 31.182 -65.040 -8.966 1.00 74.43 C ATOM 698 C SER A 42 29.657 -65.085 -8.997 1.00 32.05 C ATOM 699 O SER A 42 29.062 -65.991 -9.581 1.00 22.24 O ATOM 700 CB SER A 42 31.753 -66.074 -9.938 1.00 72.54 C ATOM 701 OG SER A 42 33.060 -65.717 -10.353 1.00 72.02 O ATOM 0 HA SER A 42 31.506 -64.045 -9.273 1.00 74.43 H new ATOM 0 HB2 SER A 42 31.775 -67.054 -9.460 1.00 72.54 H new ATOM 0 HB3 SER A 42 31.102 -66.158 -10.808 1.00 72.54 H new ATOM 0 HG SER A 42 33.403 -66.395 -10.972 1.00 72.02 H new ATOM 707 N PHE A 43 29.030 -64.100 -8.363 1.00 13.34 N ATOM 708 CA PHE A 43 27.574 -64.026 -8.315 1.00 41.31 C ATOM 709 C PHE A 43 27.013 -63.493 -9.631 1.00 24.34 C ATOM 710 O PHE A 43 25.878 -63.794 -10.001 1.00 22.53 O ATOM 711 CB PHE A 43 27.125 -63.132 -7.157 1.00 43.44 C ATOM 712 CG PHE A 43 26.248 -63.835 -6.162 1.00 33.20 C ATOM 713 CD1 PHE A 43 25.023 -63.299 -5.797 1.00 64.00 C ATOM 714 CD2 PHE A 43 26.647 -65.033 -5.591 1.00 5.32 C ATOM 715 CE1 PHE A 43 24.213 -63.944 -4.882 1.00 22.14 C ATOM 716 CE2 PHE A 43 25.841 -65.682 -4.675 1.00 65.53 C ATOM 717 CZ PHE A 43 24.623 -65.137 -4.319 1.00 44.03 C ATOM 0 H PHE A 43 29.507 -63.342 -7.875 1.00 13.34 H new ATOM 0 HA PHE A 43 27.189 -65.033 -8.157 1.00 41.31 H new ATOM 0 HB2 PHE A 43 28.006 -62.746 -6.644 1.00 43.44 H new ATOM 0 HB3 PHE A 43 26.588 -62.273 -7.559 1.00 43.44 H new ATOM 0 HD1 PHE A 43 24.698 -62.366 -6.233 1.00 64.00 H new ATOM 0 HD2 PHE A 43 27.599 -65.464 -5.865 1.00 5.32 H new ATOM 0 HE1 PHE A 43 23.260 -63.516 -4.607 1.00 22.14 H new ATOM 0 HE2 PHE A 43 26.164 -66.615 -4.238 1.00 65.53 H new ATOM 0 HZ PHE A 43 23.993 -65.642 -3.602 1.00 44.03 H new ATOM 727 N ILE A 44 27.817 -62.700 -10.331 1.00 71.34 N ATOM 728 CA ILE A 44 27.402 -62.126 -11.605 1.00 72.33 C ATOM 729 C ILE A 44 26.955 -63.212 -12.578 1.00 63.42 C ATOM 730 O ILE A 44 26.146 -62.964 -13.471 1.00 33.30 O ATOM 731 CB ILE A 44 28.536 -61.309 -12.251 1.00 23.20 C ATOM 732 CG1 ILE A 44 29.773 -62.186 -12.456 1.00 23.23 C ATOM 733 CG2 ILE A 44 28.874 -60.100 -11.391 1.00 71.33 C ATOM 734 CD1 ILE A 44 30.852 -61.525 -13.284 1.00 64.13 C ATOM 0 H ILE A 44 28.759 -62.440 -10.038 1.00 71.34 H new ATOM 0 HA ILE A 44 26.563 -61.463 -11.393 1.00 72.33 H new ATOM 0 HB ILE A 44 28.199 -60.955 -13.225 1.00 23.20 H new ATOM 0 HG12 ILE A 44 30.185 -62.452 -11.483 1.00 23.23 H new ATOM 0 HG13 ILE A 44 29.473 -63.116 -12.940 1.00 23.23 H new ATOM 0 HG21 ILE A 44 29.677 -59.532 -11.861 1.00 71.33 H new ATOM 0 HG22 ILE A 44 27.993 -59.467 -11.291 1.00 71.33 H new ATOM 0 HG23 ILE A 44 29.195 -60.434 -10.404 1.00 71.33 H new ATOM 0 HD11 ILE A 44 31.698 -62.204 -13.388 1.00 64.13 H new ATOM 0 HD12 ILE A 44 30.457 -61.284 -14.271 1.00 64.13 H new ATOM 0 HD13 ILE A 44 31.180 -60.610 -12.791 1.00 64.13 H new ATOM 746 N GLU A 45 27.488 -64.417 -12.397 1.00 41.22 N ATOM 747 CA GLU A 45 27.143 -65.541 -13.259 1.00 61.31 C ATOM 748 C GLU A 45 25.641 -65.808 -13.230 1.00 71.21 C ATOM 749 O GLU A 45 25.063 -66.270 -14.214 1.00 34.11 O ATOM 750 CB GLU A 45 27.904 -66.796 -12.826 1.00 73.53 C ATOM 751 CG GLU A 45 27.373 -67.418 -11.545 1.00 45.11 C ATOM 752 CD GLU A 45 28.325 -68.442 -10.956 1.00 54.51 C ATOM 753 OE1 GLU A 45 29.546 -68.319 -11.189 1.00 15.10 O ATOM 754 OE2 GLU A 45 27.849 -69.365 -10.263 1.00 53.21 O ATOM 0 H GLU A 45 28.159 -64.639 -11.662 1.00 41.22 H new ATOM 0 HA GLU A 45 27.429 -65.285 -14.279 1.00 61.31 H new ATOM 0 HB2 GLU A 45 27.855 -67.535 -13.626 1.00 73.53 H new ATOM 0 HB3 GLU A 45 28.956 -66.544 -12.689 1.00 73.53 H new ATOM 0 HG2 GLU A 45 27.191 -66.632 -10.812 1.00 45.11 H new ATOM 0 HG3 GLU A 45 26.413 -67.893 -11.747 1.00 45.11 H new ATOM 761 N ASP A 46 25.016 -65.515 -12.095 1.00 52.33 N ATOM 762 CA ASP A 46 23.581 -65.722 -11.937 1.00 21.11 C ATOM 763 C ASP A 46 22.797 -64.886 -12.943 1.00 72.05 C ATOM 764 O ASP A 46 22.006 -65.416 -13.725 1.00 34.34 O ATOM 765 CB ASP A 46 23.147 -65.369 -10.514 1.00 1.45 C ATOM 766 CG ASP A 46 23.671 -66.354 -9.487 1.00 54.11 C ATOM 767 OD1 ASP A 46 22.909 -67.262 -9.093 1.00 55.22 O ATOM 768 OD2 ASP A 46 24.842 -66.218 -9.078 1.00 45.24 O ATOM 0 H ASP A 46 25.480 -65.133 -11.271 1.00 52.33 H new ATOM 0 HA ASP A 46 23.368 -66.775 -12.123 1.00 21.11 H new ATOM 0 HB2 ASP A 46 23.501 -64.368 -10.267 1.00 1.45 H new ATOM 0 HB3 ASP A 46 22.058 -65.343 -10.465 1.00 1.45 H new ATOM 773 N LEU A 47 23.020 -63.577 -12.919 1.00 4.21 N ATOM 774 CA LEU A 47 22.334 -62.666 -13.829 1.00 30.22 C ATOM 775 C LEU A 47 22.856 -62.824 -15.253 1.00 51.23 C ATOM 776 O LEU A 47 22.144 -62.550 -16.221 1.00 2.33 O ATOM 777 CB LEU A 47 22.513 -61.220 -13.365 1.00 52.51 C ATOM 778 CG LEU A 47 21.943 -60.881 -11.987 1.00 72.02 C ATOM 779 CD1 LEU A 47 22.281 -59.448 -11.607 1.00 51.10 C ATOM 780 CD2 LEU A 47 20.437 -61.100 -11.965 1.00 10.34 C ATOM 0 H LEU A 47 23.671 -63.122 -12.279 1.00 4.21 H new ATOM 0 HA LEU A 47 21.273 -62.914 -13.821 1.00 30.22 H new ATOM 0 HB2 LEU A 47 23.578 -60.990 -13.362 1.00 52.51 H new ATOM 0 HB3 LEU A 47 22.047 -60.564 -14.100 1.00 52.51 H new ATOM 0 HG LEU A 47 22.398 -61.546 -11.253 1.00 72.02 H new ATOM 0 HD11 LEU A 47 21.867 -59.225 -10.624 1.00 51.10 H new ATOM 0 HD12 LEU A 47 23.364 -59.324 -11.582 1.00 51.10 H new ATOM 0 HD13 LEU A 47 21.855 -58.766 -12.343 1.00 51.10 H new ATOM 0 HD21 LEU A 47 20.048 -60.854 -10.977 1.00 10.34 H new ATOM 0 HD22 LEU A 47 19.965 -60.460 -12.710 1.00 10.34 H new ATOM 0 HD23 LEU A 47 20.218 -62.143 -12.192 1.00 10.34 H new ATOM 792 N LEU A 48 24.102 -63.269 -15.376 1.00 15.15 N ATOM 793 CA LEU A 48 24.719 -63.466 -16.683 1.00 11.25 C ATOM 794 C LEU A 48 23.915 -64.454 -17.521 1.00 72.12 C ATOM 795 O LEU A 48 23.674 -64.226 -18.707 1.00 64.51 O ATOM 796 CB LEU A 48 26.155 -63.967 -16.520 1.00 32.41 C ATOM 797 CG LEU A 48 26.975 -64.083 -17.805 1.00 70.22 C ATOM 798 CD1 LEU A 48 28.457 -63.918 -17.509 1.00 45.01 C ATOM 799 CD2 LEU A 48 26.711 -65.417 -18.488 1.00 20.52 C ATOM 0 H LEU A 48 24.705 -63.500 -14.586 1.00 15.15 H new ATOM 0 HA LEU A 48 24.732 -62.507 -17.200 1.00 11.25 H new ATOM 0 HB2 LEU A 48 26.678 -63.296 -15.839 1.00 32.41 H new ATOM 0 HB3 LEU A 48 26.125 -64.946 -16.042 1.00 32.41 H new ATOM 0 HG LEU A 48 26.669 -63.285 -18.481 1.00 70.22 H new ATOM 0 HD11 LEU A 48 29.025 -64.004 -18.435 1.00 45.01 H new ATOM 0 HD12 LEU A 48 28.632 -62.938 -17.065 1.00 45.01 H new ATOM 0 HD13 LEU A 48 28.778 -64.694 -16.814 1.00 45.01 H new ATOM 0 HD21 LEU A 48 27.303 -65.482 -19.401 1.00 20.52 H new ATOM 0 HD22 LEU A 48 26.988 -66.230 -17.817 1.00 20.52 H new ATOM 0 HD23 LEU A 48 25.652 -65.496 -18.736 1.00 20.52 H new ATOM 811 N PHE A 49 23.500 -65.551 -16.897 1.00 33.30 N ATOM 812 CA PHE A 49 22.721 -66.574 -17.585 1.00 62.34 C ATOM 813 C PHE A 49 21.313 -66.072 -17.891 1.00 30.32 C ATOM 814 O PHE A 49 20.746 -66.381 -18.938 1.00 42.11 O ATOM 815 CB PHE A 49 22.649 -67.846 -16.738 1.00 73.42 C ATOM 816 CG PHE A 49 21.838 -68.942 -17.370 1.00 3.12 C ATOM 817 CD1 PHE A 49 22.453 -69.934 -18.117 1.00 12.13 C ATOM 818 CD2 PHE A 49 20.462 -68.979 -17.217 1.00 74.30 C ATOM 819 CE1 PHE A 49 21.710 -70.944 -18.699 1.00 0.20 C ATOM 820 CE2 PHE A 49 19.714 -69.987 -17.797 1.00 13.25 C ATOM 821 CZ PHE A 49 20.338 -70.969 -18.539 1.00 64.44 C ATOM 0 H PHE A 49 23.690 -65.755 -15.916 1.00 33.30 H new ATOM 0 HA PHE A 49 23.219 -66.801 -18.528 1.00 62.34 H new ATOM 0 HB2 PHE A 49 23.660 -68.211 -16.558 1.00 73.42 H new ATOM 0 HB3 PHE A 49 22.220 -67.602 -15.766 1.00 73.42 H new ATOM 0 HD1 PHE A 49 23.525 -69.918 -18.246 1.00 12.13 H new ATOM 0 HD2 PHE A 49 19.968 -68.212 -16.639 1.00 74.30 H new ATOM 0 HE1 PHE A 49 22.201 -71.712 -19.278 1.00 0.20 H new ATOM 0 HE2 PHE A 49 18.642 -70.006 -17.669 1.00 13.25 H new ATOM 0 HZ PHE A 49 19.755 -71.756 -18.994 1.00 64.44 H new ATOM 831 N ASN A 50 20.754 -65.297 -16.967 1.00 43.11 N ATOM 832 CA ASN A 50 19.412 -64.752 -17.136 1.00 70.52 C ATOM 833 C ASN A 50 19.360 -63.792 -18.321 1.00 35.23 C ATOM 834 O ASN A 50 18.314 -63.616 -18.946 1.00 14.12 O ATOM 835 CB ASN A 50 18.967 -64.033 -15.862 1.00 13.34 C ATOM 836 CG ASN A 50 17.538 -63.533 -15.949 1.00 53.31 C ATOM 837 OD1 ASN A 50 17.284 -62.425 -16.422 1.00 53.12 O ATOM 838 ND2 ASN A 50 16.596 -64.350 -15.492 1.00 1.13 N ATOM 0 H ASN A 50 21.210 -65.032 -16.094 1.00 43.11 H new ATOM 0 HA ASN A 50 18.732 -65.581 -17.333 1.00 70.52 H new ATOM 0 HB2 ASN A 50 19.061 -64.711 -15.014 1.00 13.34 H new ATOM 0 HB3 ASN A 50 19.633 -63.191 -15.672 1.00 13.34 H new ATOM 0 HD21 ASN A 50 15.616 -64.068 -15.525 1.00 1.13 H new ATOM 0 HD22 ASN A 50 16.852 -65.260 -15.108 1.00 1.13 H new ATOM 845 N LYS A 51 20.496 -63.174 -18.624 1.00 54.34 N ATOM 846 CA LYS A 51 20.582 -62.232 -19.735 1.00 33.53 C ATOM 847 C LYS A 51 21.697 -62.627 -20.698 1.00 32.54 C ATOM 848 O LYS A 51 22.368 -61.770 -21.271 1.00 3.30 O ATOM 849 CB LYS A 51 20.824 -60.815 -19.211 1.00 31.10 C ATOM 850 CG LYS A 51 19.629 -60.223 -18.484 1.00 52.45 C ATOM 851 CD LYS A 51 18.879 -59.232 -19.360 1.00 31.52 C ATOM 852 CE LYS A 51 19.664 -57.942 -19.540 1.00 73.24 C ATOM 853 NZ LYS A 51 19.714 -57.143 -18.285 1.00 33.12 N ATOM 0 H LYS A 51 21.370 -63.308 -18.116 1.00 54.34 H new ATOM 0 HA LYS A 51 19.635 -62.257 -20.274 1.00 33.53 H new ATOM 0 HB2 LYS A 51 21.680 -60.828 -18.536 1.00 31.10 H new ATOM 0 HB3 LYS A 51 21.087 -60.167 -20.047 1.00 31.10 H new ATOM 0 HG2 LYS A 51 18.955 -61.023 -18.178 1.00 52.45 H new ATOM 0 HG3 LYS A 51 19.965 -59.725 -17.575 1.00 52.45 H new ATOM 0 HD2 LYS A 51 18.685 -59.680 -20.335 1.00 31.52 H new ATOM 0 HD3 LYS A 51 17.910 -59.010 -18.913 1.00 31.52 H new ATOM 0 HE2 LYS A 51 20.679 -58.176 -19.862 1.00 73.24 H new ATOM 0 HE3 LYS A 51 19.208 -57.347 -20.331 1.00 73.24 H new ATOM 0 HZ1 LYS A 51 20.043 -56.180 -18.499 1.00 33.12 H new ATOM 0 HZ2 LYS A 51 18.764 -57.099 -17.864 1.00 33.12 H new ATOM 0 HZ3 LYS A 51 20.370 -57.591 -17.614 1.00 33.12 H new ATOM 897 N LEU A 54 23.053 -66.972 -25.346 1.00 54.14 N ATOM 898 CA LEU A 54 22.648 -68.340 -25.651 1.00 14.04 C ATOM 899 C LEU A 54 21.353 -68.698 -24.928 1.00 22.25 C ATOM 900 O LEU A 54 20.891 -69.837 -24.990 1.00 14.12 O ATOM 901 CB LEU A 54 23.754 -69.320 -25.256 1.00 12.13 C ATOM 902 CG LEU A 54 24.199 -69.276 -23.793 1.00 50.15 C ATOM 903 CD1 LEU A 54 23.241 -70.071 -22.920 1.00 24.22 C ATOM 904 CD2 LEU A 54 25.618 -69.806 -23.652 1.00 23.11 C ATOM 0 HA LEU A 54 22.475 -68.411 -26.725 1.00 14.04 H new ATOM 0 HB2 LEU A 54 23.414 -70.331 -25.481 1.00 12.13 H new ATOM 0 HB3 LEU A 54 24.623 -69.129 -25.885 1.00 12.13 H new ATOM 0 HG LEU A 54 24.185 -68.238 -23.459 1.00 50.15 H new ATOM 0 HD11 LEU A 54 23.573 -70.028 -21.883 1.00 24.22 H new ATOM 0 HD12 LEU A 54 22.240 -69.646 -22.998 1.00 24.22 H new ATOM 0 HD13 LEU A 54 23.222 -71.109 -23.253 1.00 24.22 H new ATOM 0 HD21 LEU A 54 25.918 -69.767 -22.605 1.00 23.11 H new ATOM 0 HD22 LEU A 54 25.658 -70.837 -24.003 1.00 23.11 H new ATOM 0 HD23 LEU A 54 26.296 -69.194 -24.247 1.00 23.11 H new ATOM 916 N ALA A 55 20.773 -67.718 -24.244 1.00 14.34 N ATOM 917 CA ALA A 55 19.529 -67.928 -23.512 1.00 64.45 C ATOM 918 C ALA A 55 18.475 -68.581 -24.399 1.00 72.45 C ATOM 919 O ALA A 55 17.726 -69.450 -23.953 1.00 31.52 O ATOM 920 CB ALA A 55 19.013 -66.609 -22.959 1.00 14.23 C ATOM 0 H ALA A 55 21.144 -66.770 -24.181 1.00 14.34 H new ATOM 0 HA ALA A 55 19.734 -68.602 -22.680 1.00 64.45 H new ATOM 0 HB1 ALA A 55 18.084 -66.781 -22.415 1.00 14.23 H new ATOM 0 HB2 ALA A 55 19.755 -66.182 -22.284 1.00 14.23 H new ATOM 0 HB3 ALA A 55 18.829 -65.917 -23.781 1.00 14.23 H new ATOM 926 N ASP A 56 18.421 -68.157 -25.657 1.00 42.21 N ATOM 927 CA ASP A 56 17.458 -68.701 -26.607 1.00 51.23 C ATOM 928 C ASP A 56 18.031 -69.919 -27.325 1.00 42.42 C ATOM 929 O ASP A 56 17.290 -70.789 -27.780 1.00 71.21 O ATOM 930 CB ASP A 56 17.057 -67.634 -27.627 1.00 41.12 C ATOM 931 CG ASP A 56 16.378 -68.225 -28.847 1.00 65.02 C ATOM 932 OD1 ASP A 56 15.465 -69.059 -28.673 1.00 12.33 O ATOM 933 OD2 ASP A 56 16.760 -67.853 -29.976 1.00 63.54 O ATOM 0 H ASP A 56 19.033 -67.438 -26.042 1.00 42.21 H new ATOM 0 HA ASP A 56 16.573 -69.012 -26.052 1.00 51.23 H new ATOM 0 HB2 ASP A 56 16.387 -66.917 -27.154 1.00 41.12 H new ATOM 0 HB3 ASP A 56 17.944 -67.083 -27.940 1.00 41.12 H new ATOM 938 N ALA A 57 19.355 -69.972 -27.424 1.00 25.02 N ATOM 939 CA ALA A 57 20.028 -71.083 -28.085 1.00 61.14 C ATOM 940 C ALA A 57 19.729 -72.403 -27.383 1.00 13.12 C ATOM 941 O ALA A 57 19.905 -73.477 -27.957 1.00 14.22 O ATOM 942 CB ALA A 57 21.529 -70.838 -28.134 1.00 51.35 C ATOM 0 H ALA A 57 19.983 -69.258 -27.055 1.00 25.02 H new ATOM 0 HA ALA A 57 19.648 -71.150 -29.104 1.00 61.14 H new ATOM 0 HB1 ALA A 57 22.018 -71.676 -28.630 1.00 51.35 H new ATOM 0 HB2 ALA A 57 21.730 -69.921 -28.687 1.00 51.35 H new ATOM 0 HB3 ALA A 57 21.915 -70.742 -27.119 1.00 51.35 H new ATOM 948 N GLY A 58 19.276 -72.315 -26.136 1.00 35.02 N ATOM 949 CA GLY A 58 18.960 -73.510 -25.375 1.00 51.03 C ATOM 950 C GLY A 58 17.782 -74.270 -25.952 1.00 61.11 C ATOM 951 O GLY A 58 17.552 -75.429 -25.606 1.00 21.02 O ATOM 0 H GLY A 58 19.122 -71.438 -25.639 1.00 35.02 H new ATOM 0 HA2 GLY A 58 19.833 -74.163 -25.350 1.00 51.03 H new ATOM 0 HA3 GLY A 58 18.740 -73.233 -24.344 1.00 51.03 H new ATOM 955 N PHE A 59 17.033 -73.617 -26.834 1.00 14.44 N ATOM 956 CA PHE A 59 15.870 -74.237 -27.458 1.00 21.41 C ATOM 957 C PHE A 59 16.254 -75.546 -28.142 1.00 20.43 C ATOM 958 O PHE A 59 15.423 -76.439 -28.308 1.00 42.21 O ATOM 959 CB PHE A 59 15.240 -73.283 -28.475 1.00 24.31 C ATOM 960 CG PHE A 59 15.953 -73.261 -29.797 1.00 0.32 C ATOM 961 CD1 PHE A 59 15.281 -73.575 -30.967 1.00 32.43 C ATOM 962 CD2 PHE A 59 17.295 -72.925 -29.869 1.00 65.25 C ATOM 963 CE1 PHE A 59 15.933 -73.555 -32.185 1.00 65.30 C ATOM 964 CE2 PHE A 59 17.953 -72.903 -31.085 1.00 3.13 C ATOM 965 CZ PHE A 59 17.272 -73.220 -32.244 1.00 12.52 C ATOM 0 H PHE A 59 17.211 -72.658 -27.133 1.00 14.44 H new ATOM 0 HA PHE A 59 15.142 -74.455 -26.676 1.00 21.41 H new ATOM 0 HB2 PHE A 59 14.201 -73.571 -28.636 1.00 24.31 H new ATOM 0 HB3 PHE A 59 15.231 -72.275 -28.059 1.00 24.31 H new ATOM 0 HD1 PHE A 59 14.234 -73.839 -30.927 1.00 32.43 H new ATOM 0 HD2 PHE A 59 17.833 -72.678 -28.966 1.00 65.25 H new ATOM 0 HE1 PHE A 59 15.397 -73.801 -33.090 1.00 65.30 H new ATOM 0 HE2 PHE A 59 18.999 -72.638 -31.128 1.00 3.13 H new ATOM 0 HZ PHE A 59 17.785 -73.206 -33.194 1.00 12.52 H new ATOM 975 N MET A 60 17.519 -75.652 -28.536 1.00 73.21 N ATOM 976 CA MET A 60 18.014 -76.852 -29.201 1.00 54.24 C ATOM 977 C MET A 60 17.691 -78.099 -28.384 1.00 42.22 C ATOM 978 O MET A 60 17.513 -79.186 -28.935 1.00 13.44 O ATOM 979 CB MET A 60 19.524 -76.751 -29.425 1.00 54.22 C ATOM 980 CG MET A 60 20.094 -77.893 -30.250 1.00 75.22 C ATOM 981 SD MET A 60 19.640 -77.786 -31.992 1.00 14.11 S ATOM 982 CE MET A 60 21.170 -78.293 -32.772 1.00 72.44 C ATOM 0 H MET A 60 18.219 -74.922 -28.406 1.00 73.21 H new ATOM 0 HA MET A 60 17.516 -76.933 -30.167 1.00 54.24 H new ATOM 0 HB2 MET A 60 19.747 -75.807 -29.923 1.00 54.22 H new ATOM 0 HB3 MET A 60 20.026 -76.727 -28.458 1.00 54.22 H new ATOM 0 HG2 MET A 60 21.180 -77.893 -30.161 1.00 75.22 H new ATOM 0 HG3 MET A 60 19.741 -78.841 -29.844 1.00 75.22 H new ATOM 0 HE1 MET A 60 21.049 -78.278 -33.855 1.00 72.44 H new ATOM 0 HE2 MET A 60 21.968 -77.608 -32.487 1.00 72.44 H new ATOM 0 HE3 MET A 60 21.426 -79.302 -32.450 1.00 72.44 H new ATOM 992 N LYS A 61 17.618 -77.935 -27.068 1.00 23.44 N ATOM 993 CA LYS A 61 17.317 -79.047 -26.174 1.00 34.14 C ATOM 994 C LYS A 61 16.030 -79.750 -26.595 1.00 11.15 C ATOM 995 O LYS A 61 15.874 -80.953 -26.389 1.00 21.14 O ATOM 996 CB LYS A 61 17.190 -78.549 -24.732 1.00 23.40 C ATOM 997 CG LYS A 61 15.905 -77.786 -24.462 1.00 60.34 C ATOM 998 CD LYS A 61 15.835 -77.302 -23.024 1.00 5.21 C ATOM 999 CE LYS A 61 16.745 -76.105 -22.794 1.00 42.33 C ATOM 1000 NZ LYS A 61 16.074 -74.823 -23.146 1.00 2.41 N ATOM 0 H LYS A 61 17.763 -77.042 -26.596 1.00 23.44 H new ATOM 0 HA LYS A 61 18.138 -79.762 -26.234 1.00 34.14 H new ATOM 0 HB2 LYS A 61 17.245 -79.402 -24.056 1.00 23.40 H new ATOM 0 HB3 LYS A 61 18.039 -77.906 -24.503 1.00 23.40 H new ATOM 0 HG2 LYS A 61 15.839 -76.933 -25.137 1.00 60.34 H new ATOM 0 HG3 LYS A 61 15.049 -78.427 -24.673 1.00 60.34 H new ATOM 0 HD2 LYS A 61 14.808 -77.032 -22.780 1.00 5.21 H new ATOM 0 HD3 LYS A 61 16.120 -78.112 -22.352 1.00 5.21 H new ATOM 0 HE2 LYS A 61 17.053 -76.079 -21.749 1.00 42.33 H new ATOM 0 HE3 LYS A 61 17.650 -76.217 -23.391 1.00 42.33 H new ATOM 0 HZ1 LYS A 61 16.687 -74.026 -22.881 1.00 2.41 H new ATOM 0 HZ2 LYS A 61 15.894 -74.795 -24.170 1.00 2.41 H new ATOM 0 HZ3 LYS A 61 15.172 -74.751 -22.633 1.00 2.41 H new ATOM 1014 N GLN A 62 15.113 -78.991 -27.186 1.00 34.14 N ATOM 1015 CA GLN A 62 13.840 -79.543 -27.636 1.00 2.22 C ATOM 1016 C GLN A 62 14.052 -80.555 -28.757 1.00 52.20 C ATOM 1017 O GLN A 62 13.530 -81.669 -28.708 1.00 24.03 O ATOM 1018 CB GLN A 62 12.914 -78.422 -28.112 1.00 63.21 C ATOM 1019 CG GLN A 62 11.445 -78.682 -27.822 1.00 20.24 C ATOM 1020 CD GLN A 62 10.955 -77.950 -26.588 1.00 44.40 C ATOM 1021 OE1 GLN A 62 9.960 -77.226 -26.636 1.00 21.34 O ATOM 1022 NE2 GLN A 62 11.654 -78.133 -25.474 1.00 20.42 N ATOM 0 H GLN A 62 15.227 -77.993 -27.364 1.00 34.14 H new ATOM 0 HA GLN A 62 13.375 -80.054 -26.793 1.00 2.22 H new ATOM 0 HB2 GLN A 62 13.211 -77.489 -27.633 1.00 63.21 H new ATOM 0 HB3 GLN A 62 13.045 -78.285 -29.185 1.00 63.21 H new ATOM 0 HG2 GLN A 62 10.849 -78.376 -28.682 1.00 20.24 H new ATOM 0 HG3 GLN A 62 11.289 -79.753 -27.691 1.00 20.24 H new ATOM 0 HE21 GLN A 62 12.472 -78.742 -25.480 1.00 20.42 H new ATOM 0 HE22 GLN A 62 11.373 -77.665 -24.613 1.00 20.42 H new ATOM 1031 N TYR A 63 14.819 -80.160 -29.767 1.00 2.54 N ATOM 1032 CA TYR A 63 15.098 -81.031 -30.902 1.00 35.11 C ATOM 1033 C TYR A 63 15.651 -82.374 -30.435 1.00 32.01 C ATOM 1034 O TYR A 63 15.264 -83.427 -30.940 1.00 65.11 O ATOM 1035 CB TYR A 63 16.090 -80.362 -31.855 1.00 15.35 C ATOM 1036 CG TYR A 63 16.102 -80.968 -33.240 1.00 12.42 C ATOM 1037 CD1 TYR A 63 14.917 -81.197 -33.929 1.00 44.13 C ATOM 1038 CD2 TYR A 63 17.297 -81.312 -33.859 1.00 1.54 C ATOM 1039 CE1 TYR A 63 14.923 -81.751 -35.195 1.00 5.11 C ATOM 1040 CE2 TYR A 63 17.313 -81.865 -35.124 1.00 52.44 C ATOM 1041 CZ TYR A 63 16.124 -82.083 -35.788 1.00 54.53 C ATOM 1042 OH TYR A 63 16.135 -82.635 -37.049 1.00 10.52 O ATOM 0 H TYR A 63 15.259 -79.241 -29.823 1.00 2.54 H new ATOM 0 HA TYR A 63 14.161 -81.208 -31.430 1.00 35.11 H new ATOM 0 HB2 TYR A 63 15.847 -79.302 -31.933 1.00 15.35 H new ATOM 0 HB3 TYR A 63 17.091 -80.429 -31.430 1.00 15.35 H new ATOM 0 HD1 TYR A 63 13.976 -80.938 -33.467 1.00 44.13 H new ATOM 0 HD2 TYR A 63 18.230 -81.144 -33.342 1.00 1.54 H new ATOM 0 HE1 TYR A 63 13.993 -81.923 -35.717 1.00 5.11 H new ATOM 0 HE2 TYR A 63 18.251 -82.125 -35.591 1.00 52.44 H new ATOM 0 HH TYR A 63 17.060 -82.809 -37.322 1.00 10.52 H new ATOM 1052 N GLY A 64 16.559 -82.328 -29.465 1.00 1.41 N ATOM 1053 CA GLY A 64 17.151 -83.546 -28.944 1.00 45.14 C ATOM 1054 C GLY A 64 18.313 -83.272 -28.009 1.00 72.44 C ATOM 1055 O GLY A 64 18.673 -82.119 -27.779 1.00 44.31 O ATOM 0 H GLY A 64 16.895 -81.469 -29.031 1.00 1.41 H new ATOM 0 HA2 GLY A 64 16.390 -84.119 -28.414 1.00 45.14 H new ATOM 0 HA3 GLY A 64 17.494 -84.163 -29.774 1.00 45.14 H new