USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 26:sc= 0.256 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0.12) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0738 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= -0.0297 USER MOD Single : A 101 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -160:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 29:sc= 0.0287 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 169:sc= 1.14 USER MOD Single : A 102 23Y OE2 : rot -50:sc= 1.33 USER MOD Single : A 102 23Y OF2 : rot -93:sc= 0.635 USER MOD Single : A 102 23Y OF3 : rot 68:sc= 1.34 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0.576 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 30.533 39.426 23.792 1.00 0.00 N ATOM 2 CA ASP A 1 29.933 39.722 25.118 1.00 0.00 C ATOM 3 C ASP A 1 30.309 38.642 26.195 1.00 0.00 C ATOM 4 O ASP A 1 31.003 38.986 27.154 1.00 0.00 O ATOM 5 CB ASP A 1 28.429 39.999 24.884 1.00 0.00 C ATOM 6 CG ASP A 1 27.759 40.638 26.090 1.00 0.00 C ATOM 7 OD1 ASP A 1 27.352 39.897 27.006 1.00 0.00 O ATOM 8 OD2 ASP A 1 27.664 41.881 26.130 1.00 0.00 O ATOM 0 H1 ASP A 1 30.258 40.165 23.114 1.00 0.00 H new ATOM 0 H2 ASP A 1 31.569 39.403 23.877 1.00 0.00 H new ATOM 0 H3 ASP A 1 30.193 38.503 23.455 1.00 0.00 H new ATOM 0 HA ASP A 1 30.350 40.620 25.573 1.00 0.00 H new ATOM 0 HB2 ASP A 1 28.314 40.653 24.020 1.00 0.00 H new ATOM 0 HB3 ASP A 1 27.924 39.063 24.645 1.00 0.00 H new ATOM 15 N ALA A 2 29.916 37.360 26.024 1.00 0.00 N ATOM 16 CA ALA A 2 30.241 36.271 26.993 1.00 0.00 C ATOM 17 C ALA A 2 31.010 35.055 26.377 1.00 0.00 C ATOM 18 O ALA A 2 32.052 34.674 26.918 1.00 0.00 O ATOM 19 CB ALA A 2 28.929 35.873 27.699 1.00 0.00 C ATOM 0 H ALA A 2 29.370 37.046 25.222 1.00 0.00 H new ATOM 0 HA ALA A 2 30.959 36.651 27.720 1.00 0.00 H new ATOM 0 HB1 ALA A 2 29.129 35.077 28.416 1.00 0.00 H new ATOM 0 HB2 ALA A 2 28.520 36.738 28.221 1.00 0.00 H new ATOM 0 HB3 ALA A 2 28.210 35.522 26.959 1.00 0.00 H new ATOM 25 N GLU A 3 30.523 34.446 25.275 1.00 0.00 N ATOM 26 CA GLU A 3 31.209 33.306 24.604 1.00 0.00 C ATOM 27 C GLU A 3 32.295 33.804 23.591 1.00 0.00 C ATOM 28 O GLU A 3 32.053 34.699 22.771 1.00 0.00 O ATOM 29 CB GLU A 3 30.121 32.434 23.914 1.00 0.00 C ATOM 30 CG GLU A 3 30.573 31.021 23.452 1.00 0.00 C ATOM 31 CD GLU A 3 30.726 29.999 24.564 1.00 0.00 C ATOM 32 OE1 GLU A 3 31.795 29.971 25.210 1.00 0.00 O ATOM 33 OE2 GLU A 3 29.783 29.211 24.785 1.00 0.00 O ATOM 0 H GLU A 3 29.651 34.723 24.824 1.00 0.00 H new ATOM 0 HA GLU A 3 31.745 32.706 25.339 1.00 0.00 H new ATOM 0 HB2 GLU A 3 29.285 32.319 24.603 1.00 0.00 H new ATOM 0 HB3 GLU A 3 29.746 32.976 23.046 1.00 0.00 H new ATOM 0 HG2 GLU A 3 29.850 30.643 22.729 1.00 0.00 H new ATOM 0 HG3 GLU A 3 31.526 31.114 22.931 1.00 0.00 H new ATOM 40 N PHE A 4 33.492 33.200 23.644 1.00 0.00 N ATOM 41 CA PHE A 4 34.612 33.537 22.720 1.00 0.00 C ATOM 42 C PHE A 4 34.542 32.652 21.435 1.00 0.00 C ATOM 43 O PHE A 4 34.551 31.419 21.508 1.00 0.00 O ATOM 44 CB PHE A 4 35.979 33.364 23.443 1.00 0.00 C ATOM 45 CG PHE A 4 36.279 34.381 24.561 1.00 0.00 C ATOM 46 CD1 PHE A 4 36.926 35.589 24.273 1.00 0.00 C ATOM 47 CD2 PHE A 4 35.907 34.101 25.880 1.00 0.00 C ATOM 48 CE1 PHE A 4 37.195 36.502 25.291 1.00 0.00 C ATOM 49 CE2 PHE A 4 36.173 35.016 26.896 1.00 0.00 C ATOM 50 CZ PHE A 4 36.818 36.214 26.601 1.00 0.00 C ATOM 0 H PHE A 4 33.721 32.469 24.318 1.00 0.00 H new ATOM 0 HA PHE A 4 34.517 34.580 22.418 1.00 0.00 H new ATOM 0 HB2 PHE A 4 36.019 32.362 23.869 1.00 0.00 H new ATOM 0 HB3 PHE A 4 36.773 33.426 22.699 1.00 0.00 H new ATOM 0 HD1 PHE A 4 37.218 35.814 23.258 1.00 0.00 H new ATOM 0 HD2 PHE A 4 35.411 33.170 26.112 1.00 0.00 H new ATOM 0 HE1 PHE A 4 37.695 37.432 25.065 1.00 0.00 H new ATOM 0 HE2 PHE A 4 35.879 34.796 27.912 1.00 0.00 H new ATOM 0 HZ PHE A 4 37.027 36.922 27.390 1.00 0.00 H new ATOM 60 N ARG A 5 34.487 33.291 20.255 1.00 0.00 N ATOM 61 CA ARG A 5 34.466 32.583 18.946 1.00 0.00 C ATOM 62 C ARG A 5 35.631 33.145 18.077 1.00 0.00 C ATOM 63 O ARG A 5 35.642 34.328 17.722 1.00 0.00 O ATOM 64 CB ARG A 5 33.058 32.778 18.312 1.00 0.00 C ATOM 65 CG ARG A 5 32.727 31.923 17.060 1.00 0.00 C ATOM 66 CD ARG A 5 32.277 30.475 17.354 1.00 0.00 C ATOM 67 NE ARG A 5 31.951 29.810 16.061 1.00 0.00 N ATOM 68 CZ ARG A 5 31.219 28.702 15.907 1.00 0.00 C ATOM 69 NH1 ARG A 5 30.679 28.036 16.898 1.00 0.00 N ATOM 70 NH2 ARG A 5 31.028 28.253 14.698 1.00 0.00 N ATOM 0 H ARG A 5 34.456 34.307 20.172 1.00 0.00 H new ATOM 0 HA ARG A 5 34.626 31.509 19.042 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.310 32.565 19.076 1.00 0.00 H new ATOM 0 HB3 ARG A 5 32.949 33.829 18.043 1.00 0.00 H new ATOM 0 HG2 ARG A 5 31.940 32.424 16.495 1.00 0.00 H new ATOM 0 HG3 ARG A 5 33.608 31.890 16.419 1.00 0.00 H new ATOM 0 HD2 ARG A 5 33.067 29.930 17.872 1.00 0.00 H new ATOM 0 HD3 ARG A 5 31.407 30.475 18.010 1.00 0.00 H new ATOM 0 HE ARG A 5 32.321 30.241 15.214 1.00 0.00 H new ATOM 0 HH11 ARG A 5 30.807 28.357 17.858 1.00 0.00 H new ATOM 0 HH12 ARG A 5 30.131 27.197 16.710 1.00 0.00 H new ATOM 0 HH21 ARG A 5 31.433 28.745 13.901 1.00 0.00 H new ATOM 0 HH22 ARG A 5 30.474 27.410 14.549 1.00 0.00 H new ATOM 84 N HIS A 6 36.615 32.294 17.744 1.00 0.00 N ATOM 85 CA HIS A 6 37.784 32.692 16.915 1.00 0.00 C ATOM 86 C HIS A 6 37.475 32.552 15.388 1.00 0.00 C ATOM 87 O HIS A 6 37.161 31.458 14.905 1.00 0.00 O ATOM 88 CB HIS A 6 39.038 31.902 17.399 1.00 0.00 C ATOM 89 CG HIS A 6 39.068 30.381 17.193 1.00 0.00 C ATOM 90 ND1 HIS A 6 38.597 29.464 18.125 1.00 0.00 N ATOM 91 CD2 HIS A 6 39.565 29.724 16.054 1.00 0.00 C ATOM 92 CE1 HIS A 6 38.863 28.304 17.440 1.00 0.00 C ATOM 93 NE2 HIS A 6 39.436 28.355 16.197 1.00 0.00 N ATOM 0 H HIS A 6 36.631 31.316 18.035 1.00 0.00 H new ATOM 0 HA HIS A 6 38.004 33.751 17.048 1.00 0.00 H new ATOM 0 HB2 HIS A 6 39.909 32.322 16.896 1.00 0.00 H new ATOM 0 HB3 HIS A 6 39.161 32.095 18.465 1.00 0.00 H new ATOM 0 HD2 HIS A 6 39.987 30.218 15.191 1.00 0.00 H new ATOM 0 HE1 HIS A 6 38.620 27.349 17.882 1.00 0.00 H new ATOM 0 HE2 HIS A 6 39.693 27.601 15.561 1.00 0.00 H new ATOM 101 N ASP A 7 37.562 33.654 14.630 1.00 0.00 N ATOM 102 CA ASP A 7 37.357 33.645 13.158 1.00 0.00 C ATOM 103 C ASP A 7 38.708 33.410 12.405 1.00 0.00 C ATOM 104 O ASP A 7 39.668 34.180 12.512 1.00 0.00 O ATOM 105 CB ASP A 7 36.572 34.910 12.720 1.00 0.00 C ATOM 106 CG ASP A 7 37.225 36.270 12.942 1.00 0.00 C ATOM 107 OD1 ASP A 7 37.687 36.533 14.073 1.00 0.00 O ATOM 108 OD2 ASP A 7 37.254 37.076 11.988 1.00 0.00 O ATOM 0 H ASP A 7 37.775 34.577 15.009 1.00 0.00 H new ATOM 0 HA ASP A 7 36.732 32.799 12.872 1.00 0.00 H new ATOM 0 HB2 ASP A 7 36.352 34.815 11.657 1.00 0.00 H new ATOM 0 HB3 ASP A 7 35.617 34.909 13.245 1.00 0.00 H new ATOM 113 N SER A 8 38.786 32.301 11.653 1.00 0.00 N ATOM 114 CA SER A 8 39.998 31.941 10.874 1.00 0.00 C ATOM 115 C SER A 8 39.991 32.567 9.447 1.00 0.00 C ATOM 116 O SER A 8 39.067 32.335 8.659 1.00 0.00 O ATOM 117 CB SER A 8 40.107 30.402 10.804 1.00 0.00 C ATOM 118 OG SER A 8 39.027 29.817 10.071 1.00 0.00 O ATOM 0 H SER A 8 38.023 31.630 11.563 1.00 0.00 H new ATOM 0 HA SER A 8 40.871 32.351 11.382 1.00 0.00 H new ATOM 0 HB2 SER A 8 41.052 30.127 10.336 1.00 0.00 H new ATOM 0 HB3 SER A 8 40.121 29.994 11.815 1.00 0.00 H new ATOM 0 HG SER A 8 38.679 30.468 9.427 1.00 0.00 H new ATOM 124 N GLY A 9 41.052 33.309 9.114 1.00 0.00 N ATOM 125 CA GLY A 9 41.183 33.966 7.793 1.00 0.00 C ATOM 126 C GLY A 9 42.259 35.059 7.839 1.00 0.00 C ATOM 127 O GLY A 9 43.450 34.765 7.720 1.00 0.00 O ATOM 0 H GLY A 9 41.841 33.475 9.739 1.00 0.00 H new ATOM 0 HA2 GLY A 9 41.441 33.225 7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.227 34.401 7.500 1.00 0.00 H new ATOM 131 N TYR A 10 41.826 36.312 8.021 1.00 0.00 N ATOM 132 CA TYR A 10 42.745 37.473 8.176 1.00 0.00 C ATOM 133 C TYR A 10 42.174 38.387 9.299 1.00 0.00 C ATOM 134 O TYR A 10 41.110 38.992 9.133 1.00 0.00 O ATOM 135 CB TYR A 10 42.878 38.255 6.839 1.00 0.00 C ATOM 136 CG TYR A 10 43.699 37.571 5.733 1.00 0.00 C ATOM 137 CD1 TYR A 10 45.081 37.763 5.650 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.067 36.730 4.811 1.00 0.00 C ATOM 139 CE1 TYR A 10 45.822 37.117 4.662 1.00 0.00 C ATOM 140 CE2 TYR A 10 43.810 36.077 3.830 1.00 0.00 C ATOM 141 CZ TYR A 10 45.186 36.273 3.756 1.00 0.00 C ATOM 142 OH TYR A 10 45.919 35.632 2.794 1.00 0.00 O ATOM 0 H TYR A 10 40.838 36.561 8.066 1.00 0.00 H new ATOM 0 HA TYR A 10 43.743 37.128 8.446 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.877 38.448 6.453 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.330 39.224 7.052 1.00 0.00 H new ATOM 0 HD1 TYR A 10 45.577 38.415 6.354 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.998 36.586 4.860 1.00 0.00 H new ATOM 0 HE1 TYR A 10 46.889 37.271 4.599 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.319 35.420 3.128 1.00 0.00 H new ATOM 0 HH TYR A 10 45.325 35.080 2.244 1.00 0.00 H new ATOM 152 N GLU A 11 42.895 38.489 10.428 1.00 0.00 N ATOM 153 CA GLU A 11 42.487 39.347 11.576 1.00 0.00 C ATOM 154 C GLU A 11 43.685 40.285 11.931 1.00 0.00 C ATOM 155 O GLU A 11 44.546 39.964 12.757 1.00 0.00 O ATOM 156 CB GLU A 11 41.998 38.414 12.721 1.00 0.00 C ATOM 157 CG GLU A 11 41.322 39.113 13.932 1.00 0.00 C ATOM 158 CD GLU A 11 39.918 39.684 13.746 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.716 40.546 12.865 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.034 39.339 14.555 1.00 0.00 O ATOM 0 H GLU A 11 43.770 37.988 10.580 1.00 0.00 H new ATOM 0 HA GLU A 11 41.650 40.009 11.354 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.292 37.697 12.301 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.852 37.844 13.087 1.00 0.00 H new ATOM 0 HG2 GLU A 11 41.283 38.395 14.751 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.972 39.927 14.252 1.00 0.00 H new ATOM 167 N VAL A 12 43.761 41.440 11.246 1.00 0.00 N ATOM 168 CA VAL A 12 44.827 42.462 11.464 1.00 0.00 C ATOM 169 C VAL A 12 44.180 43.864 11.217 1.00 0.00 C ATOM 170 O VAL A 12 43.943 44.264 10.073 1.00 0.00 O ATOM 171 CB VAL A 12 46.141 42.142 10.659 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.039 42.197 9.118 1.00 0.00 C ATOM 173 CG2 VAL A 12 47.347 43.005 11.095 1.00 0.00 C ATOM 0 H VAL A 12 43.090 41.701 10.523 1.00 0.00 H new ATOM 0 HA VAL A 12 45.196 42.451 12.490 1.00 0.00 H new ATOM 0 HB VAL A 12 46.299 41.097 10.926 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.008 41.958 8.680 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.298 41.474 8.776 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.738 43.198 8.809 1.00 0.00 H new ATOM 0 HG21 VAL A 12 48.221 42.735 10.502 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.115 44.059 10.941 1.00 0.00 H new ATOM 0 HG23 VAL A 12 47.557 42.830 12.150 1.00 0.00 H new ATOM 183 N HIS A 13 43.855 44.600 12.296 1.00 0.00 N ATOM 184 CA HIS A 13 43.154 45.917 12.192 1.00 0.00 C ATOM 185 C HIS A 13 44.106 47.104 11.832 1.00 0.00 C ATOM 186 O HIS A 13 43.848 47.813 10.855 1.00 0.00 O ATOM 187 CB HIS A 13 42.322 46.189 13.479 1.00 0.00 C ATOM 188 CG HIS A 13 41.049 45.351 13.632 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.983 44.177 14.369 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.797 45.659 13.069 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.661 43.859 14.160 1.00 0.00 C ATOM 192 NE2 HIS A 13 38.867 44.697 13.418 1.00 0.00 N ATOM 0 H HIS A 13 44.061 44.315 13.253 1.00 0.00 H new ATOM 0 HA HIS A 13 42.467 45.850 11.349 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.959 46.012 14.346 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.046 47.243 13.496 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.592 46.522 12.453 1.00 0.00 H new ATOM 0 HE1 HIS A 13 39.249 42.953 14.579 1.00 0.00 H new ATOM 0 HE2 HIS A 13 37.875 44.630 13.189 1.00 0.00 H new ATOM 200 N HIS A 14 45.188 47.327 12.601 1.00 0.00 N ATOM 201 CA HIS A 14 46.208 48.364 12.287 1.00 0.00 C ATOM 202 C HIS A 14 47.436 47.710 11.586 1.00 0.00 C ATOM 203 O HIS A 14 48.110 46.839 12.148 1.00 0.00 O ATOM 204 CB HIS A 14 46.643 49.106 13.580 1.00 0.00 C ATOM 205 CG HIS A 14 45.594 50.041 14.182 1.00 0.00 C ATOM 206 ND1 HIS A 14 44.721 49.662 15.191 1.00 0.00 N ATOM 207 CD2 HIS A 14 45.373 51.379 13.807 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.027 50.836 15.333 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.352 51.923 14.564 1.00 0.00 N ATOM 0 H HIS A 14 45.386 46.802 13.453 1.00 0.00 H new ATOM 0 HA HIS A 14 45.770 49.095 11.608 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.917 48.364 14.330 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.540 49.686 13.362 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.921 51.905 13.039 1.00 0.00 H new ATOM 0 HE1 HIS A 14 43.224 50.904 16.051 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.955 52.863 14.553 1.00 0.00 H new ATOM 217 N GLN A 15 47.755 48.178 10.370 1.00 0.00 N ATOM 218 CA GLN A 15 48.933 47.697 9.602 1.00 0.00 C ATOM 219 C GLN A 15 50.165 48.612 9.913 1.00 0.00 C ATOM 220 O GLN A 15 50.400 49.621 9.241 1.00 0.00 O ATOM 221 CB GLN A 15 48.477 47.652 8.116 1.00 0.00 C ATOM 222 CG GLN A 15 49.443 46.948 7.132 1.00 0.00 C ATOM 223 CD GLN A 15 48.920 46.937 5.693 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.075 46.135 5.316 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.381 47.829 4.852 1.00 0.00 N ATOM 0 H GLN A 15 47.214 48.895 9.887 1.00 0.00 H new ATOM 0 HA GLN A 15 49.273 46.698 9.875 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.511 47.150 8.068 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.322 48.675 7.773 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.410 47.450 7.158 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.607 45.922 7.462 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.085 48.501 5.157 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.036 47.851 3.892 1.00 0.00 H new ATOM 234 N LYS A 16 50.942 48.263 10.958 1.00 0.00 N ATOM 235 CA LYS A 16 52.171 49.021 11.346 1.00 0.00 C ATOM 236 C LYS A 16 53.437 48.370 10.685 1.00 0.00 C ATOM 237 O LYS A 16 54.198 47.630 11.314 1.00 0.00 O ATOM 238 CB LYS A 16 52.248 49.124 12.901 1.00 0.00 C ATOM 239 CG LYS A 16 51.218 50.043 13.619 1.00 0.00 C ATOM 240 CD LYS A 16 51.563 51.555 13.592 1.00 0.00 C ATOM 241 CE LYS A 16 50.602 52.469 14.387 1.00 0.00 C ATOM 242 NZ LYS A 16 49.345 52.744 13.636 1.00 0.00 N ATOM 0 H LYS A 16 50.748 47.460 11.556 1.00 0.00 H new ATOM 0 HA LYS A 16 52.130 50.043 10.969 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.141 48.119 13.309 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.247 49.471 13.165 1.00 0.00 H new ATOM 0 HG2 LYS A 16 50.241 49.900 13.157 1.00 0.00 H new ATOM 0 HG3 LYS A 16 51.130 49.724 14.657 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.571 51.687 13.985 1.00 0.00 H new ATOM 0 HD3 LYS A 16 51.579 51.888 12.554 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.360 51.999 15.340 1.00 0.00 H new ATOM 0 HE3 LYS A 16 51.102 53.411 14.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.729 53.360 14.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.573 53.216 12.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.854 51.848 13.441 1.00 0.00 H new ATOM 256 N LEU A 17 53.628 48.662 9.388 1.00 0.00 N ATOM 257 CA LEU A 17 54.759 48.164 8.554 1.00 0.00 C ATOM 258 C LEU A 17 54.739 48.953 7.205 1.00 0.00 C ATOM 259 O LEU A 17 53.672 49.151 6.605 1.00 0.00 O ATOM 260 CB LEU A 17 54.841 46.613 8.328 1.00 0.00 C ATOM 261 CG LEU A 17 53.700 45.858 7.579 1.00 0.00 C ATOM 262 CD1 LEU A 17 54.202 44.519 7.001 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.496 45.557 8.487 1.00 0.00 C ATOM 0 H LEU A 17 52.990 49.265 8.868 1.00 0.00 H new ATOM 0 HA LEU A 17 55.670 48.353 9.121 1.00 0.00 H new ATOM 0 HB2 LEU A 17 55.766 46.416 7.786 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.942 46.150 9.310 1.00 0.00 H new ATOM 0 HG LEU A 17 53.384 46.526 6.777 1.00 0.00 H new ATOM 0 HD11 LEU A 17 53.384 44.016 6.485 1.00 0.00 H new ATOM 0 HD12 LEU A 17 55.013 44.708 6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.564 43.886 7.811 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.732 45.031 7.915 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.817 44.935 9.322 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.085 46.492 8.868 1.00 0.00 H new ATOM 275 N VAL A 18 55.912 49.379 6.690 1.00 0.00 N ATOM 276 CA VAL A 18 56.002 50.026 5.340 1.00 0.00 C ATOM 277 C VAL A 18 55.842 48.955 4.205 1.00 0.00 C ATOM 278 O VAL A 18 56.801 48.322 3.758 1.00 0.00 O ATOM 279 CB VAL A 18 57.241 50.975 5.159 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.138 52.275 5.988 1.00 0.00 C ATOM 281 CG2 VAL A 18 58.635 50.349 5.396 1.00 0.00 C ATOM 0 H VAL A 18 56.806 49.293 7.173 1.00 0.00 H new ATOM 0 HA VAL A 18 55.159 50.712 5.257 1.00 0.00 H new ATOM 0 HB VAL A 18 57.180 51.197 4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.025 52.886 5.818 1.00 0.00 H new ATOM 0 HG12 VAL A 18 56.251 52.831 5.684 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.066 52.027 7.047 1.00 0.00 H new ATOM 0 HG21 VAL A 18 59.405 51.105 5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 18 58.696 49.974 6.418 1.00 0.00 H new ATOM 0 HG23 VAL A 18 58.788 49.526 4.697 1.00 0.00 H new ATOM 291 N PHE A 19 54.586 48.743 3.777 1.00 0.00 N ATOM 292 CA PHE A 19 54.209 47.684 2.803 1.00 0.00 C ATOM 293 C PHE A 19 54.843 47.845 1.380 1.00 0.00 C ATOM 294 O PHE A 19 54.833 48.930 0.790 1.00 0.00 O ATOM 295 CB PHE A 19 52.652 47.569 2.778 1.00 0.00 C ATOM 296 CG PHE A 19 51.845 48.751 2.192 1.00 0.00 C ATOM 297 CD1 PHE A 19 51.457 49.821 3.008 1.00 0.00 C ATOM 298 CD2 PHE A 19 51.503 48.769 0.835 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.737 50.887 2.476 1.00 0.00 C ATOM 300 CE2 PHE A 19 50.787 49.839 0.303 1.00 0.00 C ATOM 301 CZ PHE A 19 50.403 50.896 1.124 1.00 0.00 C ATOM 0 H PHE A 19 53.793 49.301 4.094 1.00 0.00 H new ATOM 0 HA PHE A 19 54.639 46.743 3.146 1.00 0.00 H new ATOM 0 HB2 PHE A 19 52.393 46.674 2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 19 52.313 47.408 3.801 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.718 49.819 4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 19 51.796 47.949 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.437 51.707 3.112 1.00 0.00 H new ATOM 0 HE2 PHE A 19 50.530 49.849 -0.746 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.845 51.724 0.712 1.00 0.00 H new ATOM 311 N PHE A 20 55.379 46.744 0.835 1.00 0.00 N ATOM 312 CA PHE A 20 55.967 46.714 -0.530 1.00 0.00 C ATOM 313 C PHE A 20 55.540 45.388 -1.225 1.00 0.00 C ATOM 314 O PHE A 20 55.912 44.292 -0.791 1.00 0.00 O ATOM 315 CB PHE A 20 57.507 46.967 -0.524 1.00 0.00 C ATOM 316 CG PHE A 20 58.415 46.017 0.287 1.00 0.00 C ATOM 317 CD1 PHE A 20 58.906 44.838 -0.285 1.00 0.00 C ATOM 318 CD2 PHE A 20 58.756 46.327 1.608 1.00 0.00 C ATOM 319 CE1 PHE A 20 59.709 43.974 0.454 1.00 0.00 C ATOM 320 CE2 PHE A 20 59.561 45.464 2.348 1.00 0.00 C ATOM 321 CZ PHE A 20 60.036 44.288 1.771 1.00 0.00 C ATOM 0 H PHE A 20 55.422 45.847 1.319 1.00 0.00 H new ATOM 0 HA PHE A 20 55.575 47.543 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 20 57.849 46.946 -1.559 1.00 0.00 H new ATOM 0 HB3 PHE A 20 57.674 47.979 -0.154 1.00 0.00 H new ATOM 0 HD1 PHE A 20 58.660 44.596 -1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 20 58.393 47.240 2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 20 60.078 43.062 0.007 1.00 0.00 H new ATOM 0 HE2 PHE A 20 59.817 45.706 3.369 1.00 0.00 H new ATOM 0 HZ PHE A 20 60.659 43.619 2.346 1.00 0.00 H new ATOM 331 N ALA A 21 54.763 45.478 -2.316 1.00 0.00 N ATOM 332 CA ALA A 21 54.427 44.293 -3.147 1.00 0.00 C ATOM 333 C ALA A 21 55.478 44.065 -4.282 1.00 0.00 C ATOM 334 O ALA A 21 55.233 44.342 -5.460 1.00 0.00 O ATOM 335 CB ALA A 21 52.977 44.497 -3.616 1.00 0.00 C ATOM 0 H ALA A 21 54.354 46.351 -2.649 1.00 0.00 H new ATOM 0 HA ALA A 21 54.480 43.360 -2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.672 43.653 -4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 21 52.320 44.567 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 21 52.909 45.416 -4.198 1.00 0.00 H new ATOM 341 N GLU A 22 56.654 43.548 -3.885 1.00 0.00 N ATOM 342 CA GLU A 22 57.785 43.259 -4.810 1.00 0.00 C ATOM 343 C GLU A 22 57.812 41.743 -5.181 1.00 0.00 C ATOM 344 O GLU A 22 57.667 40.862 -4.322 1.00 0.00 O ATOM 345 CB GLU A 22 59.127 43.667 -4.133 1.00 0.00 C ATOM 346 CG GLU A 22 59.392 45.188 -3.963 1.00 0.00 C ATOM 347 CD GLU A 22 59.822 45.932 -5.218 1.00 0.00 C ATOM 348 OE1 GLU A 22 58.943 46.367 -5.990 1.00 0.00 O ATOM 349 OE2 GLU A 22 61.042 46.099 -5.423 1.00 0.00 O ATOM 0 H GLU A 22 56.856 43.315 -2.913 1.00 0.00 H new ATOM 0 HA GLU A 22 57.651 43.835 -5.725 1.00 0.00 H new ATOM 0 HB2 GLU A 22 59.165 43.203 -3.147 1.00 0.00 H new ATOM 0 HB3 GLU A 22 59.944 43.243 -4.716 1.00 0.00 H new ATOM 0 HG2 GLU A 22 58.484 45.655 -3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 22 60.163 45.320 -3.204 1.00 0.00 H new ATOM 356 N ASP A 23 58.064 41.441 -6.465 1.00 0.00 N ATOM 357 CA ASP A 23 58.249 40.044 -6.941 1.00 0.00 C ATOM 358 C ASP A 23 59.734 39.601 -6.702 1.00 0.00 C ATOM 359 O ASP A 23 60.641 39.897 -7.488 1.00 0.00 O ATOM 360 CB ASP A 23 57.753 39.994 -8.410 1.00 0.00 C ATOM 361 CG ASP A 23 57.516 38.590 -8.964 1.00 0.00 C ATOM 362 OD1 ASP A 23 58.496 37.903 -9.321 1.00 0.00 O ATOM 363 OD2 ASP A 23 56.333 38.177 -9.044 1.00 0.00 O ATOM 0 H ASP A 23 58.146 42.142 -7.201 1.00 0.00 H new ATOM 0 HA ASP A 23 57.661 39.313 -6.386 1.00 0.00 H new ATOM 0 HB2 ASP A 23 56.824 40.559 -8.483 1.00 0.00 H new ATOM 0 HB3 ASP A 23 58.484 40.499 -9.042 1.00 0.00 H new ATOM 368 N VAL A 24 59.974 38.924 -5.564 1.00 0.00 N ATOM 369 CA VAL A 24 61.325 38.414 -5.188 1.00 0.00 C ATOM 370 C VAL A 24 61.377 36.927 -5.659 1.00 0.00 C ATOM 371 O VAL A 24 60.680 36.060 -5.106 1.00 0.00 O ATOM 372 CB VAL A 24 61.634 38.561 -3.653 1.00 0.00 C ATOM 373 CG1 VAL A 24 63.084 38.149 -3.294 1.00 0.00 C ATOM 374 CG2 VAL A 24 61.423 39.979 -3.069 1.00 0.00 C ATOM 0 H VAL A 24 59.250 38.711 -4.878 1.00 0.00 H new ATOM 0 HA VAL A 24 62.100 39.008 -5.672 1.00 0.00 H new ATOM 0 HB VAL A 24 60.903 37.886 -3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 24 63.242 38.270 -2.222 1.00 0.00 H new ATOM 0 HG12 VAL A 24 63.245 37.106 -3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 24 63.787 38.780 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 24 61.663 39.974 -2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 24 62.074 40.685 -3.584 1.00 0.00 H new ATOM 0 HG23 VAL A 24 60.384 40.278 -3.205 1.00 0.00 H new ATOM 384 N GLY A 25 62.231 36.627 -6.655 1.00 0.00 N ATOM 385 CA GLY A 25 62.403 35.237 -7.161 1.00 0.00 C ATOM 386 C GLY A 25 63.357 34.354 -6.330 1.00 0.00 C ATOM 387 O GLY A 25 64.402 33.919 -6.818 1.00 0.00 O ATOM 0 H GLY A 25 62.813 37.318 -7.128 1.00 0.00 H new ATOM 0 HA2 GLY A 25 61.426 34.756 -7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 25 62.774 35.282 -8.185 1.00 0.00 H new ATOM 391 N SER A 26 62.968 34.076 -5.079 1.00 0.00 N ATOM 392 CA SER A 26 63.747 33.223 -4.150 1.00 0.00 C ATOM 393 C SER A 26 63.431 31.714 -4.363 1.00 0.00 C ATOM 394 O SER A 26 62.270 31.317 -4.529 1.00 0.00 O ATOM 395 CB SER A 26 63.424 33.643 -2.695 1.00 0.00 C ATOM 396 OG SER A 26 63.817 34.987 -2.414 1.00 0.00 O ATOM 0 H SER A 26 62.103 34.434 -4.674 1.00 0.00 H new ATOM 0 HA SER A 26 64.809 33.362 -4.350 1.00 0.00 H new ATOM 0 HB2 SER A 26 62.354 33.536 -2.519 1.00 0.00 H new ATOM 0 HB3 SER A 26 63.930 32.968 -2.005 1.00 0.00 H new ATOM 0 HG SER A 26 63.592 35.206 -1.486 1.00 0.00 H new ATOM 402 N ASN A 27 64.470 30.862 -4.308 1.00 0.00 N ATOM 403 CA ASN A 27 64.314 29.385 -4.441 1.00 0.00 C ATOM 404 C ASN A 27 63.660 28.721 -3.175 1.00 0.00 C ATOM 405 O ASN A 27 64.333 28.201 -2.284 1.00 0.00 O ATOM 406 CB ASN A 27 65.657 28.766 -4.931 1.00 0.00 C ATOM 407 CG ASN A 27 66.871 28.776 -3.987 1.00 0.00 C ATOM 408 OD1 ASN A 27 67.172 27.806 -3.304 1.00 0.00 O ATOM 409 ND2 ASN A 27 67.630 29.846 -3.936 1.00 0.00 N ATOM 0 H ASN A 27 65.435 31.164 -4.172 1.00 0.00 H new ATOM 0 HA ASN A 27 63.580 29.157 -5.214 1.00 0.00 H new ATOM 0 HB2 ASN A 27 65.461 27.729 -5.204 1.00 0.00 H new ATOM 0 HB3 ASN A 27 65.946 29.287 -5.844 1.00 0.00 H new ATOM 0 HD21 ASN A 27 68.454 29.859 -3.335 1.00 0.00 H new ATOM 0 HD22 ASN A 27 67.396 30.665 -4.498 1.00 0.00 H new ATOM 416 N LYS A 28 62.318 28.773 -3.110 1.00 0.00 N ATOM 417 CA LYS A 28 61.527 28.219 -1.972 1.00 0.00 C ATOM 418 C LYS A 28 61.194 26.699 -2.147 1.00 0.00 C ATOM 419 O LYS A 28 61.441 25.918 -1.224 1.00 0.00 O ATOM 420 CB LYS A 28 60.262 29.103 -1.742 1.00 0.00 C ATOM 421 CG LYS A 28 60.521 30.483 -1.080 1.00 0.00 C ATOM 422 CD LYS A 28 59.244 31.350 -0.980 1.00 0.00 C ATOM 423 CE LYS A 28 59.489 32.704 -0.284 1.00 0.00 C ATOM 424 NZ LYS A 28 58.229 33.498 -0.255 1.00 0.00 N ATOM 0 H LYS A 28 61.743 29.197 -3.838 1.00 0.00 H new ATOM 0 HA LYS A 28 62.139 28.260 -1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 28 59.775 29.267 -2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 28 59.560 28.547 -1.120 1.00 0.00 H new ATOM 0 HG2 LYS A 28 60.930 30.330 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 28 61.275 31.021 -1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 28 58.853 31.528 -1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 28 58.479 30.799 -0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 28 59.849 32.540 0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 28 60.265 33.258 -0.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 58.403 34.409 0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 57.903 33.668 -1.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 57.499 32.972 0.267 1.00 0.00 H new ATOM 438 N GLY A 29 60.626 26.274 -3.295 1.00 0.00 N ATOM 439 CA GLY A 29 60.289 24.847 -3.543 1.00 0.00 C ATOM 440 C GLY A 29 58.876 24.466 -3.070 1.00 0.00 C ATOM 441 O GLY A 29 57.919 24.530 -3.844 1.00 0.00 O ATOM 0 H GLY A 29 60.389 26.895 -4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 29 60.376 24.640 -4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 29 61.018 24.215 -3.035 1.00 0.00 H new ATOM 445 N ALA A 30 58.762 24.082 -1.791 1.00 0.00 N ATOM 446 CA ALA A 30 57.455 23.778 -1.159 1.00 0.00 C ATOM 447 C ALA A 30 56.716 25.051 -0.643 1.00 0.00 C ATOM 448 O ALA A 30 57.282 25.881 0.077 1.00 0.00 O ATOM 449 CB ALA A 30 57.729 22.798 -0.006 1.00 0.00 C ATOM 0 H ALA A 30 59.559 23.972 -1.165 1.00 0.00 H new ATOM 0 HA ALA A 30 56.789 23.341 -1.903 1.00 0.00 H new ATOM 0 HB1 ALA A 30 56.791 22.547 0.489 1.00 0.00 H new ATOM 0 HB2 ALA A 30 58.186 21.890 -0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 30 58.405 23.261 0.713 1.00 0.00 H new ATOM 455 N ILE A 31 55.435 25.189 -1.020 1.00 0.00 N ATOM 456 CA ILE A 31 54.557 26.302 -0.548 1.00 0.00 C ATOM 457 C ILE A 31 53.231 25.593 -0.104 1.00 0.00 C ATOM 458 O ILE A 31 52.384 25.262 -0.940 1.00 0.00 O ATOM 459 CB ILE A 31 54.382 27.423 -1.644 1.00 0.00 C ATOM 460 CG1 ILE A 31 55.721 28.069 -2.135 1.00 0.00 C ATOM 461 CG2 ILE A 31 53.441 28.559 -1.159 1.00 0.00 C ATOM 462 CD1 ILE A 31 55.693 28.650 -3.559 1.00 0.00 C ATOM 0 H ILE A 31 54.969 24.543 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 31 54.981 26.860 0.287 1.00 0.00 H new ATOM 0 HB ILE A 31 53.943 26.894 -2.490 1.00 0.00 H new ATOM 0 HG12 ILE A 31 55.996 28.864 -1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 31 56.507 27.316 -2.084 1.00 0.00 H new ATOM 0 HG21 ILE A 31 53.346 29.312 -1.942 1.00 0.00 H new ATOM 0 HG22 ILE A 31 52.458 28.145 -0.932 1.00 0.00 H new ATOM 0 HG23 ILE A 31 53.857 29.018 -0.262 1.00 0.00 H new ATOM 0 HD11 ILE A 31 56.669 29.072 -3.799 1.00 0.00 H new ATOM 0 HD12 ILE A 31 55.455 27.859 -4.270 1.00 0.00 H new ATOM 0 HD13 ILE A 31 54.935 29.431 -3.618 1.00 0.00 H new ATOM 474 N ILE A 32 53.076 25.325 1.207 1.00 0.00 N ATOM 475 CA ILE A 32 51.864 24.657 1.777 1.00 0.00 C ATOM 476 C ILE A 32 51.541 25.325 3.154 1.00 0.00 C ATOM 477 O ILE A 32 52.379 25.346 4.064 1.00 0.00 O ATOM 478 CB ILE A 32 51.939 23.084 1.890 1.00 0.00 C ATOM 479 CG1 ILE A 32 53.163 22.506 2.668 1.00 0.00 C ATOM 480 CG2 ILE A 32 51.802 22.394 0.510 1.00 0.00 C ATOM 481 CD1 ILE A 32 52.900 21.179 3.407 1.00 0.00 C ATOM 0 H ILE A 32 53.778 25.560 1.908 1.00 0.00 H new ATOM 0 HA ILE A 32 51.053 24.810 1.065 1.00 0.00 H new ATOM 0 HB ILE A 32 51.075 22.843 2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 32 53.983 22.356 1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 32 53.496 23.248 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 32 51.859 21.313 0.636 1.00 0.00 H new ATOM 0 HG22 ILE A 32 50.842 22.657 0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 32 52.608 22.726 -0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 32 53.809 20.860 3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 32 52.105 21.322 4.139 1.00 0.00 H new ATOM 0 HD13 ILE A 32 52.599 20.416 2.689 1.00 0.00 H new ATOM 493 N GLY A 33 50.317 25.858 3.326 1.00 0.00 N ATOM 494 CA GLY A 33 49.889 26.455 4.621 1.00 0.00 C ATOM 495 C GLY A 33 49.272 25.444 5.609 1.00 0.00 C ATOM 496 O GLY A 33 48.051 25.381 5.753 1.00 0.00 O ATOM 0 H GLY A 33 49.606 25.891 2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 33 50.750 26.928 5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 33 49.162 27.243 4.423 1.00 0.00 H new ATOM 500 N LEU A 34 50.134 24.673 6.287 1.00 0.00 N ATOM 501 CA LEU A 34 49.715 23.659 7.293 1.00 0.00 C ATOM 502 C LEU A 34 50.516 23.929 8.606 1.00 0.00 C ATOM 503 O LEU A 34 51.734 23.732 8.658 1.00 0.00 O ATOM 504 CB LEU A 34 49.952 22.241 6.693 1.00 0.00 C ATOM 505 CG LEU A 34 49.388 21.034 7.494 1.00 0.00 C ATOM 506 CD1 LEU A 34 47.861 20.882 7.355 1.00 0.00 C ATOM 507 CD2 LEU A 34 50.057 19.727 7.033 1.00 0.00 C ATOM 0 H LEU A 34 51.145 24.727 6.161 1.00 0.00 H new ATOM 0 HA LEU A 34 48.655 23.722 7.540 1.00 0.00 H new ATOM 0 HB2 LEU A 34 49.516 22.218 5.694 1.00 0.00 H new ATOM 0 HB3 LEU A 34 51.026 22.098 6.576 1.00 0.00 H new ATOM 0 HG LEU A 34 49.612 21.233 8.542 1.00 0.00 H new ATOM 0 HD11 LEU A 34 47.526 20.023 7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 34 47.371 21.783 7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 34 47.604 20.733 6.306 1.00 0.00 H new ATOM 0 HD21 LEU A 34 49.652 18.890 7.603 1.00 0.00 H new ATOM 0 HD22 LEU A 34 49.861 19.572 5.972 1.00 0.00 H new ATOM 0 HD23 LEU A 34 51.133 19.791 7.197 1.00 0.00 H new ATOM 519 N MET A 35 49.825 24.397 9.659 1.00 0.00 N ATOM 520 CA MET A 35 50.448 24.701 10.978 1.00 0.00 C ATOM 521 C MET A 35 49.640 23.944 12.077 1.00 0.00 C ATOM 522 O MET A 35 48.474 24.262 12.337 1.00 0.00 O ATOM 523 CB MET A 35 50.472 26.245 11.162 1.00 0.00 C ATOM 524 CG MET A 35 51.333 26.759 12.334 1.00 0.00 C ATOM 525 SD MET A 35 51.221 28.562 12.443 1.00 0.00 S ATOM 526 CE MET A 35 52.548 29.089 11.338 1.00 0.00 C ATOM 0 H MET A 35 48.822 24.578 9.630 1.00 0.00 H new ATOM 0 HA MET A 35 51.481 24.360 11.048 1.00 0.00 H new ATOM 0 HB2 MET A 35 50.836 26.698 10.240 1.00 0.00 H new ATOM 0 HB3 MET A 35 49.449 26.593 11.305 1.00 0.00 H new ATOM 0 HG2 MET A 35 50.996 26.309 13.268 1.00 0.00 H new ATOM 0 HG3 MET A 35 52.371 26.459 12.192 1.00 0.00 H new ATOM 0 HE1 MET A 35 52.589 30.178 11.313 1.00 0.00 H new ATOM 0 HE2 MET A 35 53.499 28.698 11.699 1.00 0.00 H new ATOM 0 HE3 MET A 35 52.358 28.710 10.334 1.00 0.00 H new ATOM 536 N VAL A 36 50.250 22.924 12.710 1.00 0.00 N ATOM 537 CA VAL A 36 49.578 22.113 13.772 1.00 0.00 C ATOM 538 C VAL A 36 49.824 22.761 15.178 1.00 0.00 C ATOM 539 O VAL A 36 50.859 22.545 15.814 1.00 0.00 O ATOM 540 CB VAL A 36 49.939 20.594 13.601 1.00 0.00 C ATOM 541 CG1 VAL A 36 51.408 20.193 13.875 1.00 0.00 C ATOM 542 CG2 VAL A 36 49.015 19.669 14.424 1.00 0.00 C ATOM 0 H VAL A 36 51.207 22.633 12.512 1.00 0.00 H new ATOM 0 HA VAL A 36 48.493 22.128 13.671 1.00 0.00 H new ATOM 0 HB VAL A 36 49.780 20.451 12.532 1.00 0.00 H new ATOM 0 HG11 VAL A 36 51.527 19.120 13.723 1.00 0.00 H new ATOM 0 HG12 VAL A 36 52.066 20.731 13.192 1.00 0.00 H new ATOM 0 HG13 VAL A 36 51.668 20.444 14.903 1.00 0.00 H new ATOM 0 HG21 VAL A 36 49.308 18.631 14.269 1.00 0.00 H new ATOM 0 HG22 VAL A 36 49.101 19.917 15.482 1.00 0.00 H new ATOM 0 HG23 VAL A 36 47.983 19.806 14.102 1.00 0.00 H new ATOM 552 N GLY A 37 48.874 23.602 15.633 1.00 0.00 N ATOM 553 CA GLY A 37 49.044 24.405 16.875 1.00 0.00 C ATOM 554 C GLY A 37 49.723 25.772 16.651 1.00 0.00 C ATOM 555 O GLY A 37 50.939 25.890 16.810 1.00 0.00 O ATOM 0 H GLY A 37 47.980 23.747 15.164 1.00 0.00 H new ATOM 0 HA2 GLY A 37 48.066 24.567 17.327 1.00 0.00 H new ATOM 0 HA3 GLY A 37 49.634 23.830 17.589 1.00 0.00 H new ATOM 559 N GLY A 38 48.934 26.799 16.295 1.00 0.00 N ATOM 560 CA GLY A 38 49.463 28.175 16.079 1.00 0.00 C ATOM 561 C GLY A 38 49.420 29.063 17.338 1.00 0.00 C ATOM 562 O GLY A 38 50.395 29.126 18.089 1.00 0.00 O ATOM 0 H GLY A 38 47.928 26.713 16.149 1.00 0.00 H new ATOM 0 HA2 GLY A 38 50.493 28.107 15.729 1.00 0.00 H new ATOM 0 HA3 GLY A 38 48.888 28.655 15.287 1.00 0.00 H new ATOM 566 N VAL A 39 48.285 29.742 17.556 1.00 0.00 N ATOM 567 CA VAL A 39 48.032 30.522 18.808 1.00 0.00 C ATOM 568 C VAL A 39 47.022 29.673 19.649 1.00 0.00 C ATOM 569 O VAL A 39 45.819 29.657 19.363 1.00 0.00 O ATOM 570 CB VAL A 39 47.539 31.976 18.477 1.00 0.00 C ATOM 571 CG1 VAL A 39 47.225 32.820 19.736 1.00 0.00 C ATOM 572 CG2 VAL A 39 48.538 32.802 17.629 1.00 0.00 C ATOM 0 H VAL A 39 47.516 29.776 16.887 1.00 0.00 H new ATOM 0 HA VAL A 39 48.938 30.680 19.393 1.00 0.00 H new ATOM 0 HB VAL A 39 46.630 31.792 17.904 1.00 0.00 H new ATOM 0 HG11 VAL A 39 46.890 33.812 19.434 1.00 0.00 H new ATOM 0 HG12 VAL A 39 46.440 32.332 20.315 1.00 0.00 H new ATOM 0 HG13 VAL A 39 48.123 32.910 20.347 1.00 0.00 H new ATOM 0 HG21 VAL A 39 48.125 33.793 17.443 1.00 0.00 H new ATOM 0 HG22 VAL A 39 49.481 32.897 18.168 1.00 0.00 H new ATOM 0 HG23 VAL A 39 48.712 32.298 16.679 1.00 0.00 H new ATOM 582 N VAL A 40 47.534 28.933 20.645 1.00 0.00 N ATOM 583 CA VAL A 40 46.711 28.085 21.553 1.00 0.00 C ATOM 584 C VAL A 40 47.304 28.352 22.963 1.00 0.00 C ATOM 585 O VAL A 40 46.663 29.083 23.753 1.00 0.00 O ATOM 586 CB VAL A 40 46.703 26.570 21.128 1.00 0.00 C ATOM 587 CG1 VAL A 40 45.922 25.658 22.105 1.00 0.00 C ATOM 588 CG2 VAL A 40 46.124 26.304 19.716 1.00 0.00 C ATOM 589 OXT VAL A 40 48.409 27.848 23.284 1.00 0.00 O ATOM 0 H VAL A 40 48.532 28.899 20.852 1.00 0.00 H new ATOM 0 HA VAL A 40 45.651 28.338 21.520 1.00 0.00 H new ATOM 0 HB VAL A 40 47.765 26.324 21.140 1.00 0.00 H new ATOM 0 HG11 VAL A 40 45.959 24.628 21.749 1.00 0.00 H new ATOM 0 HG12 VAL A 40 46.373 25.716 23.096 1.00 0.00 H new ATOM 0 HG13 VAL A 40 44.884 25.987 22.159 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.157 25.235 19.505 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.091 26.651 19.675 1.00 0.00 H new ATOM 0 HG23 VAL A 40 46.716 26.839 18.973 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 46.199 45.131 2.057 1.00 0.00 C HETATM 601 CG9 23Y A 101 46.503 46.171 1.164 1.00 0.00 C HETATM 602 CG8 23Y A 101 45.542 46.616 0.262 1.00 0.00 C HETATM 603 OG2 23Y A 101 47.049 44.581 2.976 1.00 0.00 O HETATM 604 CG3 23Y A 101 46.249 43.707 3.822 1.00 0.00 C HETATM 605 CG5 23Y A 101 44.901 44.542 2.045 1.00 0.00 C HETATM 606 CG6 23Y A 101 43.907 44.988 1.097 1.00 0.00 C HETATM 607 CG7 23Y A 101 44.266 46.044 0.241 1.00 0.00 C HETATM 608 CG4 23Y A 101 44.892 43.425 3.090 1.00 0.00 C HETATM 609 CB1 23Y A 101 46.790 41.878 5.516 1.00 0.00 C HETATM 610 CB2 23Y A 101 47.474 40.731 5.915 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.386 40.130 5.053 1.00 0.00 C HETATM 612 OB3 23Y A 101 49.058 39.001 5.439 1.00 0.00 O HETATM 613 CB4 23Y A 101 48.618 40.672 3.793 1.00 0.00 C HETATM 614 CB5 23Y A 101 47.935 41.818 3.391 1.00 0.00 C HETATM 615 CB6 23Y A 101 47.016 42.434 4.251 1.00 0.00 C HETATM 616 CC1 23Y A 101 43.138 42.044 4.312 1.00 0.00 C HETATM 617 CC2 23Y A 101 42.033 41.904 5.145 1.00 0.00 C HETATM 618 OC2 23Y A 101 41.484 40.672 5.355 1.00 0.00 O HETATM 619 CC3 23Y A 101 41.467 43.022 5.747 1.00 0.00 C HETATM 620 CC4 23Y A 101 41.998 44.285 5.512 1.00 0.00 C HETATM 621 OC4 23Y A 101 41.418 45.381 6.093 1.00 0.00 O HETATM 622 CC5 23Y A 101 43.102 44.432 4.676 1.00 0.00 C HETATM 623 CC6 23Y A 101 43.679 43.311 4.058 1.00 0.00 C HETATM 624 CD1 23Y A 101 42.526 44.313 1.030 1.00 0.00 C HETATM 625 CD2 23Y A 101 41.472 44.622 0.246 1.00 0.00 C HETATM 626 CE1 23Y A 101 38.459 42.311 0.930 1.00 0.00 C HETATM 627 CE2 23Y A 101 37.543 42.799 0.001 1.00 0.00 C HETATM 628 OE2 23Y A 101 36.301 42.233 -0.088 1.00 0.00 O HETATM 629 CE3 23Y A 101 37.893 43.857 -0.830 1.00 0.00 C HETATM 630 CE4 23Y A 101 39.158 44.430 -0.738 1.00 0.00 C HETATM 631 CE5 23Y A 101 40.094 43.950 0.192 1.00 0.00 C HETATM 632 CE6 23Y A 101 39.725 42.882 1.027 1.00 0.00 C HETATM 633 CF5 23Y A 101 48.390 46.637 -3.040 1.00 0.00 C HETATM 634 OF 23Y A 101 47.688 46.850 -1.778 1.00 0.00 O HETATM 635 CF1 23Y A 101 46.381 47.509 -1.859 1.00 0.00 C HETATM 636 OF1 23Y A 101 45.833 47.716 -0.529 1.00 0.00 O HETATM 637 CF2 23Y A 101 46.542 48.894 -2.539 1.00 0.00 C HETATM 638 OF2 23Y A 101 45.270 49.483 -2.787 1.00 0.00 O HETATM 639 CF3 23Y A 101 47.297 48.776 -3.883 1.00 0.00 C HETATM 640 OF3 23Y A 101 47.567 50.077 -4.389 1.00 0.00 O HETATM 641 CF4 23Y A 101 48.630 48.004 -3.746 1.00 0.00 C HETATM 642 OF4 23Y A 101 49.177 47.813 -5.050 1.00 0.00 O HETATM 643 CF6 23Y A 101 49.681 45.859 -2.733 1.00 0.00 C HETATM 644 OF6 23Y A 101 50.475 46.545 -1.769 1.00 0.00 O HETATM 0 HOF4 23Y A 101 49.318 48.684 -5.476 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 47.746 50.023 -5.351 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 45.392 50.356 -3.215 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 35.783 42.689 -0.783 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 41.908 46.188 5.831 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 40.721 40.754 5.964 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 49.654 38.712 4.717 1.00 0.00 H new HETATM 0 HF62 23Y A 101 49.431 44.865 -2.362 1.00 0.00 H new HETATM 0 HF61 23Y A 101 50.254 45.722 -3.650 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 47.492 46.630 1.178 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 43.526 46.429 -0.461 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 44.785 42.449 2.617 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 46.029 44.201 4.768 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 49.893 47.067 -1.178 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 47.802 46.043 -3.740 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 49.332 48.573 -3.137 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 46.657 48.217 -4.566 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 47.116 49.520 -1.856 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 45.710 46.873 -2.437 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 40.436 42.497 1.757 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 39.424 45.259 -1.394 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 37.175 44.239 -1.556 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 38.184 41.481 1.582 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 41.619 45.458 -0.438 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 42.379 43.472 1.707 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 43.521 45.423 4.500 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 40.605 42.908 6.405 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 43.586 41.162 3.854 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 48.117 42.238 2.402 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 49.334 40.200 3.120 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 47.295 40.305 6.902 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 46.075 42.345 6.193 1.00 0.00 H new HETATM 677 CG1 23Y A 102 50.501 33.151 -9.910 1.00 0.00 C HETATM 678 CG9 23Y A 102 50.124 31.805 -9.840 1.00 0.00 C HETATM 679 CG8 23Y A 102 50.849 30.912 -9.062 1.00 0.00 C HETATM 680 OG2 23Y A 102 49.875 34.119 -10.647 1.00 0.00 O HETATM 681 CG3 23Y A 102 50.478 35.385 -10.263 1.00 0.00 C HETATM 682 CG5 23Y A 102 51.643 33.606 -9.191 1.00 0.00 C HETATM 683 CG6 23Y A 102 52.426 32.684 -8.404 1.00 0.00 C HETATM 684 CG7 23Y A 102 51.981 31.350 -8.353 1.00 0.00 C HETATM 685 CG4 23Y A 102 51.830 35.085 -9.529 1.00 0.00 C HETATM 686 CB1 23Y A 102 50.898 35.911 -12.743 1.00 0.00 C HETATM 687 CB2 23Y A 102 50.997 36.811 -13.803 1.00 0.00 C HETATM 688 CB3 23Y A 102 50.803 38.171 -13.581 1.00 0.00 C HETATM 689 OB3 23Y A 102 50.901 39.049 -14.626 1.00 0.00 O HETATM 690 CB4 23Y A 102 50.510 38.636 -12.301 1.00 0.00 C HETATM 691 CB5 23Y A 102 50.408 37.738 -11.241 1.00 0.00 C HETATM 692 CB6 23Y A 102 50.600 36.366 -11.452 1.00 0.00 C HETATM 693 CC1 23Y A 102 51.476 36.044 -7.146 1.00 0.00 C HETATM 694 CC2 23Y A 102 51.783 36.963 -6.149 1.00 0.00 C HETATM 695 OC2 23Y A 102 51.136 36.893 -4.944 1.00 0.00 O HETATM 696 CC3 23Y A 102 52.744 37.946 -6.380 1.00 0.00 C HETATM 697 CC4 23Y A 102 53.405 38.002 -7.605 1.00 0.00 C HETATM 698 OC4 23Y A 102 54.344 38.976 -7.844 1.00 0.00 O HETATM 699 CC5 23Y A 102 53.108 37.075 -8.597 1.00 0.00 C HETATM 700 CC6 23Y A 102 52.140 36.086 -8.381 1.00 0.00 C HETATM 701 CD1 23Y A 102 53.708 33.154 -7.689 1.00 0.00 C HETATM 702 CD2 23Y A 102 54.549 32.451 -6.901 1.00 0.00 C HETATM 703 CE1 23Y A 102 57.419 34.653 -5.539 1.00 0.00 C HETATM 704 CE2 23Y A 102 58.125 33.718 -4.783 1.00 0.00 C HETATM 705 OE2 23Y A 102 59.236 34.103 -4.077 1.00 0.00 O HETATM 706 CE3 23Y A 102 57.694 32.396 -4.739 1.00 0.00 C HETATM 707 CE4 23Y A 102 56.549 32.008 -5.428 1.00 0.00 C HETATM 708 CE5 23Y A 102 55.815 32.939 -6.180 1.00 0.00 C HETATM 709 CE6 23Y A 102 56.271 34.268 -6.228 1.00 0.00 C HETATM 710 CF5 23Y A 102 52.669 27.586 -10.015 1.00 0.00 C HETATM 711 OF 23Y A 102 52.301 28.201 -8.735 1.00 0.00 O HETATM 712 CF1 23Y A 102 50.900 28.468 -8.399 1.00 0.00 C HETATM 713 OF1 23Y A 102 50.371 29.603 -9.129 1.00 0.00 O HETATM 714 CF2 23Y A 102 49.999 27.235 -8.692 1.00 0.00 C HETATM 715 OF2 23Y A 102 50.271 26.199 -7.745 1.00 0.00 O HETATM 716 CF3 23Y A 102 50.231 26.691 -10.123 1.00 0.00 C HETATM 717 OF3 23Y A 102 49.740 27.653 -11.048 1.00 0.00 O HETATM 718 CF4 23Y A 102 51.726 26.412 -10.414 1.00 0.00 C HETATM 719 OF4 23Y A 102 52.101 25.270 -9.650 1.00 0.00 O HETATM 720 CF6 23Y A 102 52.933 28.641 -11.115 1.00 0.00 C HETATM 721 OF6 23Y A 102 51.752 29.275 -11.597 1.00 0.00 O HETATM 0 HOF4 23Y A 102 51.520 24.516 -9.882 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 50.302 28.455 -11.015 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 50.953 25.596 -8.107 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 59.838 34.608 -4.663 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 54.830 38.766 -8.669 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 51.464 37.604 -4.355 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 50.737 39.960 -14.304 1.00 0.00 H new HETATM 0 HF62 23Y A 102 53.608 29.401 -10.722 1.00 0.00 H new HETATM 0 HF61 23Y A 102 53.444 28.162 -11.950 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 49.256 31.456 -10.399 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 52.532 30.633 -7.744 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 52.745 35.239 -10.101 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 49.828 35.913 -9.566 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 51.990 29.929 -12.287 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 53.634 27.097 -9.882 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 51.832 26.267 -11.489 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 49.704 25.742 -10.219 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 48.960 27.555 -8.609 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 50.886 28.690 -7.332 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 55.720 35.006 -6.811 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 56.218 30.970 -5.383 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 58.256 31.661 -4.162 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 57.765 35.685 -5.591 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 54.297 31.400 -6.758 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 53.973 34.200 -7.841 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 53.633 37.118 -9.551 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 52.979 38.672 -5.601 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 50.714 35.285 -6.967 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 50.177 38.105 -10.241 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 50.361 39.702 -12.129 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 51.226 36.450 -14.805 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 51.053 34.847 -12.920 1.00 0.00 H new