USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 507 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 33 THR OG1 : rot -66:sc= 0.707 USER MOD Set 1.2: A 56 HIS : no HD1:sc= -0.021 X(o=0.99,f=0.85) USER MOD Set 1.3: A 59 SER OG : rot -169:sc= 0.309 USER MOD Single : A 1 GLY N :NH3+ -103:sc= 0.0872 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.0606 K(o=0.061,f=-2.7!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0634 K(o=-0.063,f=-0.59) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= -0.0719 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.0695 K(o=0.07,f=-1.1) USER MOD Single : A 51 HIS : no HE2:sc= 0.391 K(o=0.39,f=-1.5) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 43.908 -37.623 1.348 1.00 74.19 N ATOM 2 CA GLY A 1 43.003 -37.083 0.322 1.00 72.93 C ATOM 3 C GLY A 1 43.053 -35.572 0.276 1.00 71.90 C ATOM 4 O GLY A 1 43.554 -34.937 1.204 1.00 72.06 O ATOM 0 H1 GLY A 1 44.764 -37.998 0.893 1.00 74.19 H new ATOM 0 H2 GLY A 1 44.172 -36.867 2.011 1.00 74.19 H new ATOM 0 H3 GLY A 1 43.429 -38.387 1.866 1.00 74.19 H new ATOM 0 HA2 GLY A 1 43.275 -37.487 -0.653 1.00 72.93 H new ATOM 0 HA3 GLY A 1 41.983 -37.408 0.528 1.00 72.93 H new ATOM 10 N SER A 2 42.494 -34.980 -0.778 1.00 70.86 N ATOM 11 CA SER A 2 42.135 -33.557 -0.823 1.00 69.67 C ATOM 12 C SER A 2 40.877 -33.270 0.013 1.00 68.36 C ATOM 13 O SER A 2 40.065 -34.167 0.265 1.00 68.26 O ATOM 14 CB SER A 2 41.938 -33.116 -2.279 1.00 69.26 C ATOM 15 OG SER A 2 40.969 -33.929 -2.921 1.00 69.27 O ATOM 0 H SER A 2 42.273 -35.480 -1.639 1.00 70.86 H new ATOM 0 HA SER A 2 42.952 -32.981 -0.387 1.00 69.67 H new ATOM 0 HB2 SER A 2 41.623 -32.073 -2.309 1.00 69.26 H new ATOM 0 HB3 SER A 2 42.885 -33.178 -2.815 1.00 69.26 H new ATOM 0 HG SER A 2 40.855 -33.632 -3.848 1.00 69.27 H new ATOM 21 N PHE A 3 40.705 -32.022 0.446 1.00 67.42 N ATOM 22 CA PHE A 3 39.516 -31.507 1.139 1.00 66.09 C ATOM 23 C PHE A 3 39.079 -30.165 0.533 1.00 64.41 C ATOM 24 O PHE A 3 39.898 -29.449 -0.053 1.00 64.27 O ATOM 25 CB PHE A 3 39.789 -31.394 2.650 1.00 66.61 C ATOM 26 CG PHE A 3 40.971 -30.520 3.045 1.00 66.86 C ATOM 27 CD1 PHE A 3 40.829 -29.120 3.133 1.00 66.20 C ATOM 28 CD2 PHE A 3 42.217 -31.109 3.337 1.00 67.84 C ATOM 29 CE1 PHE A 3 41.925 -28.317 3.499 1.00 66.53 C ATOM 30 CE2 PHE A 3 43.313 -30.304 3.704 1.00 68.15 C ATOM 31 CZ PHE A 3 43.168 -28.909 3.780 1.00 67.50 C ATOM 0 H PHE A 3 41.421 -31.307 0.319 1.00 67.42 H new ATOM 0 HA PHE A 3 38.692 -32.207 1.004 1.00 66.09 H new ATOM 0 HB2 PHE A 3 38.894 -31.003 3.134 1.00 66.61 H new ATOM 0 HB3 PHE A 3 39.953 -32.396 3.047 1.00 66.61 H new ATOM 0 HD1 PHE A 3 39.875 -28.662 2.919 1.00 66.20 H new ATOM 0 HD2 PHE A 3 42.332 -32.181 3.279 1.00 67.84 H new ATOM 0 HE1 PHE A 3 41.811 -27.245 3.564 1.00 66.53 H new ATOM 0 HE2 PHE A 3 44.266 -30.760 3.927 1.00 68.15 H new ATOM 0 HZ PHE A 3 44.011 -28.292 4.054 1.00 67.50 H new ATOM 41 N THR A 4 37.798 -29.807 0.647 1.00 63.19 N ATOM 42 CA THR A 4 37.263 -28.556 0.086 1.00 61.56 C ATOM 43 C THR A 4 37.745 -27.345 0.882 1.00 60.88 C ATOM 44 O THR A 4 37.513 -27.252 2.092 1.00 60.91 O ATOM 45 CB THR A 4 35.731 -28.576 0.003 1.00 60.59 C ATOM 46 OG1 THR A 4 35.313 -29.720 -0.705 1.00 61.04 O ATOM 47 CG2 THR A 4 35.193 -27.376 -0.769 1.00 59.95 C ATOM 0 H THR A 4 37.100 -30.373 1.130 1.00 63.19 H new ATOM 0 HA THR A 4 37.646 -28.472 -0.931 1.00 61.56 H new ATOM 0 HB THR A 4 35.357 -28.563 1.027 1.00 60.59 H new ATOM 0 HG1 THR A 4 34.334 -29.733 -0.756 1.00 61.04 H new ATOM 0 HG21 THR A 4 34.105 -27.426 -0.806 1.00 59.95 H new ATOM 0 HG22 THR A 4 35.498 -26.456 -0.270 1.00 59.95 H new ATOM 0 HG23 THR A 4 35.592 -27.388 -1.783 1.00 59.95 H new ATOM 55 N MET A 5 38.418 -26.416 0.207 1.00 60.32 N ATOM 56 CA MET A 5 39.070 -25.246 0.799 1.00 59.80 C ATOM 57 C MET A 5 38.178 -23.987 0.770 1.00 58.04 C ATOM 58 O MET A 5 37.406 -23.799 -0.180 1.00 57.12 O ATOM 59 CB MET A 5 40.397 -24.985 0.070 1.00 60.34 C ATOM 60 CG MET A 5 41.472 -26.024 0.403 1.00 61.73 C ATOM 61 SD MET A 5 43.024 -25.775 -0.502 1.00 62.53 S ATOM 62 CE MET A 5 44.120 -26.818 0.497 1.00 63.77 C ATOM 0 H MET A 5 38.530 -26.457 -0.806 1.00 60.32 H new ATOM 0 HA MET A 5 39.257 -25.465 1.850 1.00 59.80 H new ATOM 0 HB2 MET A 5 40.221 -24.983 -1.006 1.00 60.34 H new ATOM 0 HB3 MET A 5 40.763 -23.993 0.335 1.00 60.34 H new ATOM 0 HG2 MET A 5 41.676 -25.994 1.473 1.00 61.73 H new ATOM 0 HG3 MET A 5 41.086 -27.019 0.180 1.00 61.73 H new ATOM 0 HE1 MET A 5 45.128 -26.786 0.084 1.00 63.77 H new ATOM 0 HE2 MET A 5 44.136 -26.450 1.523 1.00 63.77 H new ATOM 0 HE3 MET A 5 43.755 -27.845 0.485 1.00 63.77 H new ATOM 72 N PRO A 6 38.291 -23.098 1.781 1.00 57.59 N ATOM 73 CA PRO A 6 37.580 -21.822 1.835 1.00 55.98 C ATOM 74 C PRO A 6 38.237 -20.750 0.954 1.00 55.12 C ATOM 75 O PRO A 6 39.464 -20.706 0.815 1.00 55.81 O ATOM 76 CB PRO A 6 37.606 -21.415 3.310 1.00 56.12 C ATOM 77 CG PRO A 6 38.949 -21.971 3.785 1.00 57.80 C ATOM 78 CD PRO A 6 39.059 -23.282 3.008 1.00 58.69 C ATOM 0 HA PRO A 6 36.565 -21.921 1.450 1.00 55.98 H new ATOM 0 HB2 PRO A 6 37.548 -20.334 3.433 1.00 56.12 H new ATOM 0 HB3 PRO A 6 36.771 -21.844 3.864 1.00 56.12 H new ATOM 0 HG2 PRO A 6 39.772 -21.294 3.556 1.00 57.80 H new ATOM 0 HG3 PRO A 6 38.962 -22.136 4.862 1.00 57.80 H new ATOM 0 HD2 PRO A 6 40.100 -23.515 2.784 1.00 58.69 H new ATOM 0 HD3 PRO A 6 38.665 -24.114 3.592 1.00 58.69 H new ATOM 86 N GLY A 7 37.417 -19.843 0.418 1.00 53.66 N ATOM 87 CA GLY A 7 37.826 -18.667 -0.359 1.00 52.71 C ATOM 88 C GLY A 7 38.633 -19.002 -1.609 1.00 53.09 C ATOM 89 O GLY A 7 39.761 -18.536 -1.766 1.00 53.02 O ATOM 0 H GLY A 7 36.404 -19.910 0.517 1.00 53.66 H new ATOM 0 HA2 GLY A 7 36.936 -18.110 -0.652 1.00 52.71 H new ATOM 0 HA3 GLY A 7 38.418 -18.010 0.279 1.00 52.71 H new ATOM 93 N LEU A 8 38.083 -19.867 -2.461 1.00 53.59 N ATOM 94 CA LEU A 8 38.812 -20.573 -3.531 1.00 54.23 C ATOM 95 C LEU A 8 38.445 -20.136 -4.966 1.00 53.61 C ATOM 96 O LEU A 8 38.739 -20.837 -5.939 1.00 54.43 O ATOM 97 CB LEU A 8 38.741 -22.098 -3.272 1.00 55.50 C ATOM 98 CG LEU A 8 40.079 -22.864 -3.317 1.00 56.84 C ATOM 99 CD1 LEU A 8 40.778 -22.817 -4.676 1.00 57.59 C ATOM 100 CD2 LEU A 8 41.062 -22.365 -2.255 1.00 57.34 C ATOM 0 H LEU A 8 37.092 -20.107 -2.431 1.00 53.59 H new ATOM 0 HA LEU A 8 39.859 -20.273 -3.482 1.00 54.23 H new ATOM 0 HB2 LEU A 8 38.289 -22.258 -2.293 1.00 55.50 H new ATOM 0 HB3 LEU A 8 38.070 -22.539 -4.009 1.00 55.50 H new ATOM 0 HG LEU A 8 39.798 -23.898 -3.116 1.00 56.84 H new ATOM 0 HD11 LEU A 8 41.711 -23.379 -4.625 1.00 57.59 H new ATOM 0 HD12 LEU A 8 40.130 -23.258 -5.434 1.00 57.59 H new ATOM 0 HD13 LEU A 8 40.992 -21.781 -4.939 1.00 57.59 H new ATOM 0 HD21 LEU A 8 41.990 -22.932 -2.323 1.00 57.34 H new ATOM 0 HD22 LEU A 8 41.270 -21.308 -2.420 1.00 57.34 H new ATOM 0 HD23 LEU A 8 40.627 -22.499 -1.265 1.00 57.34 H new ATOM 112 N VAL A 9 37.855 -18.949 -5.111 1.00 52.27 N ATOM 113 CA VAL A 9 37.747 -18.173 -6.351 1.00 51.69 C ATOM 114 C VAL A 9 37.860 -16.698 -5.984 1.00 50.46 C ATOM 115 O VAL A 9 37.280 -16.243 -4.993 1.00 49.60 O ATOM 116 CB VAL A 9 36.454 -18.413 -7.156 1.00 51.29 C ATOM 117 CG1 VAL A 9 36.490 -19.759 -7.881 1.00 52.32 C ATOM 118 CG2 VAL A 9 35.166 -18.324 -6.329 1.00 50.72 C ATOM 0 H VAL A 9 37.414 -18.475 -4.323 1.00 52.27 H new ATOM 0 HA VAL A 9 38.552 -18.503 -7.008 1.00 51.69 H new ATOM 0 HB VAL A 9 36.427 -17.596 -7.876 1.00 51.29 H new ATOM 0 HG11 VAL A 9 35.564 -19.897 -8.439 1.00 52.32 H new ATOM 0 HG12 VAL A 9 37.335 -19.779 -8.570 1.00 52.32 H new ATOM 0 HG13 VAL A 9 36.597 -20.562 -7.152 1.00 52.32 H new ATOM 0 HG21 VAL A 9 34.306 -18.506 -6.974 1.00 50.72 H new ATOM 0 HG22 VAL A 9 35.190 -19.072 -5.537 1.00 50.72 H new ATOM 0 HG23 VAL A 9 35.085 -17.331 -5.888 1.00 50.72 H new ATOM 128 N ASP A 10 38.625 -15.956 -6.771 1.00 50.47 N ATOM 129 CA ASP A 10 39.011 -14.570 -6.500 1.00 49.54 C ATOM 130 C ASP A 10 38.819 -13.657 -7.726 1.00 48.95 C ATOM 131 O ASP A 10 39.733 -13.468 -8.536 1.00 49.54 O ATOM 132 CB ASP A 10 40.457 -14.572 -5.982 1.00 50.28 C ATOM 133 CG ASP A 10 40.977 -13.157 -5.736 1.00 50.08 C ATOM 134 OD1 ASP A 10 40.301 -12.406 -4.998 1.00 49.37 O ATOM 135 OD2 ASP A 10 42.058 -12.808 -6.276 1.00 50.74 O ATOM 0 H ASP A 10 39.010 -16.310 -7.647 1.00 50.47 H new ATOM 0 HA ASP A 10 38.356 -14.149 -5.737 1.00 49.54 H new ATOM 0 HB2 ASP A 10 40.510 -15.144 -5.056 1.00 50.28 H new ATOM 0 HB3 ASP A 10 41.100 -15.075 -6.704 1.00 50.28 H new ATOM 140 N SER A 11 37.629 -13.056 -7.826 1.00 47.87 N ATOM 141 CA SER A 11 37.274 -11.980 -8.766 1.00 47.25 C ATOM 142 C SER A 11 36.087 -11.165 -8.234 1.00 45.42 C ATOM 143 O SER A 11 35.147 -11.731 -7.674 1.00 44.80 O ATOM 144 CB SER A 11 36.975 -12.533 -10.168 1.00 47.89 C ATOM 145 OG SER A 11 36.075 -13.625 -10.128 1.00 47.91 O ATOM 0 H SER A 11 36.847 -13.317 -7.226 1.00 47.87 H new ATOM 0 HA SER A 11 38.135 -11.317 -8.852 1.00 47.25 H new ATOM 0 HB2 SER A 11 36.556 -11.741 -10.788 1.00 47.89 H new ATOM 0 HB3 SER A 11 37.906 -12.848 -10.639 1.00 47.89 H new ATOM 0 HG SER A 11 35.910 -13.946 -11.039 1.00 47.91 H new ATOM 151 N ASN A 12 36.127 -9.833 -8.369 1.00 44.63 N ATOM 152 CA ASN A 12 35.223 -8.907 -7.669 1.00 42.99 C ATOM 153 C ASN A 12 34.313 -8.071 -8.609 1.00 41.75 C ATOM 154 O ASN A 12 34.773 -7.083 -9.202 1.00 41.79 O ATOM 155 CB ASN A 12 36.024 -8.060 -6.655 1.00 43.11 C ATOM 156 CG ASN A 12 37.259 -7.322 -7.156 1.00 43.96 C ATOM 157 OD1 ASN A 12 37.728 -7.468 -8.278 1.00 44.53 O ATOM 158 ND2 ASN A 12 37.879 -6.556 -6.292 1.00 44.25 N ATOM 0 H ASN A 12 36.797 -9.360 -8.976 1.00 44.63 H new ATOM 0 HA ASN A 12 34.505 -9.508 -7.111 1.00 42.99 H new ATOM 0 HB2 ASN A 12 35.345 -7.322 -6.227 1.00 43.11 H new ATOM 0 HB3 ASN A 12 36.335 -8.717 -5.843 1.00 43.11 H new ATOM 0 HD21 ASN A 12 38.745 -6.087 -6.556 1.00 44.25 H new ATOM 0 HD22 ASN A 12 37.495 -6.429 -5.356 1.00 44.25 H new ATOM 165 N PRO A 13 33.013 -8.419 -8.736 1.00 40.76 N ATOM 166 CA PRO A 13 32.065 -7.725 -9.611 1.00 39.69 C ATOM 167 C PRO A 13 31.439 -6.467 -8.979 1.00 38.24 C ATOM 168 O PRO A 13 31.001 -6.469 -7.821 1.00 37.68 O ATOM 169 CB PRO A 13 30.994 -8.762 -9.950 1.00 39.40 C ATOM 170 CG PRO A 13 30.947 -9.638 -8.700 1.00 39.73 C ATOM 171 CD PRO A 13 32.395 -9.637 -8.216 1.00 40.83 C ATOM 0 HA PRO A 13 32.581 -7.348 -10.494 1.00 39.69 H new ATOM 0 HB2 PRO A 13 30.030 -8.294 -10.150 1.00 39.40 H new ATOM 0 HB3 PRO A 13 31.259 -9.339 -10.836 1.00 39.40 H new ATOM 0 HG2 PRO A 13 30.271 -9.230 -7.948 1.00 39.73 H new ATOM 0 HG3 PRO A 13 30.600 -10.646 -8.928 1.00 39.73 H new ATOM 0 HD2 PRO A 13 32.439 -9.658 -7.127 1.00 40.83 H new ATOM 0 HD3 PRO A 13 32.923 -10.521 -8.573 1.00 40.83 H new ATOM 179 N ALA A 14 31.323 -5.405 -9.779 1.00 37.72 N ATOM 180 CA ALA A 14 30.602 -4.181 -9.426 1.00 36.42 C ATOM 181 C ALA A 14 29.069 -4.329 -9.602 1.00 35.22 C ATOM 182 O ALA A 14 28.628 -4.823 -10.648 1.00 35.47 O ATOM 183 CB ALA A 14 31.142 -3.034 -10.287 1.00 36.93 C ATOM 0 H ALA A 14 31.737 -5.372 -10.711 1.00 37.72 H new ATOM 0 HA ALA A 14 30.768 -3.970 -8.370 1.00 36.42 H new ATOM 0 HB1 ALA A 14 30.616 -2.113 -10.037 1.00 36.93 H new ATOM 0 HB2 ALA A 14 32.208 -2.906 -10.096 1.00 36.93 H new ATOM 0 HB3 ALA A 14 30.987 -3.266 -11.341 1.00 36.93 H new ATOM 189 N PRO A 15 28.240 -3.879 -8.639 1.00 34.06 N ATOM 190 CA PRO A 15 26.781 -3.910 -8.754 1.00 33.01 C ATOM 191 C PRO A 15 26.218 -2.713 -9.552 1.00 32.32 C ATOM 192 O PRO A 15 26.794 -1.618 -9.496 1.00 32.27 O ATOM 193 CB PRO A 15 26.270 -3.915 -7.315 1.00 32.20 C ATOM 194 CG PRO A 15 27.335 -3.120 -6.558 1.00 32.45 C ATOM 195 CD PRO A 15 28.629 -3.444 -7.303 1.00 33.81 C ATOM 0 HA PRO A 15 26.452 -4.787 -9.312 1.00 33.01 H new ATOM 0 HB2 PRO A 15 25.288 -3.448 -7.236 1.00 32.20 H new ATOM 0 HB3 PRO A 15 26.173 -4.929 -6.926 1.00 32.20 H new ATOM 0 HG2 PRO A 15 27.122 -2.051 -6.572 1.00 32.45 H new ATOM 0 HG3 PRO A 15 27.390 -3.420 -5.512 1.00 32.45 H new ATOM 0 HD2 PRO A 15 29.277 -2.569 -7.353 1.00 33.81 H new ATOM 0 HD3 PRO A 15 29.188 -4.225 -6.788 1.00 33.81 H new ATOM 203 N PRO A 16 25.074 -2.875 -10.249 1.00 31.91 N ATOM 204 CA PRO A 16 24.448 -1.838 -11.075 1.00 31.45 C ATOM 205 C PRO A 16 24.076 -0.579 -10.276 1.00 30.39 C ATOM 206 O PRO A 16 23.636 -0.670 -9.126 1.00 29.63 O ATOM 207 CB PRO A 16 23.218 -2.497 -11.713 1.00 31.42 C ATOM 208 CG PRO A 16 22.879 -3.638 -10.757 1.00 31.36 C ATOM 209 CD PRO A 16 24.256 -4.077 -10.266 1.00 32.03 C ATOM 0 HA PRO A 16 25.146 -1.478 -11.831 1.00 31.45 H new ATOM 0 HB2 PRO A 16 22.390 -1.794 -11.806 1.00 31.42 H new ATOM 0 HB3 PRO A 16 23.437 -2.866 -12.715 1.00 31.42 H new ATOM 0 HG2 PRO A 16 22.243 -3.305 -9.937 1.00 31.36 H new ATOM 0 HG3 PRO A 16 22.351 -4.447 -11.262 1.00 31.36 H new ATOM 0 HD2 PRO A 16 24.193 -4.521 -9.273 1.00 32.03 H new ATOM 0 HD3 PRO A 16 24.684 -4.832 -10.926 1.00 32.03 H new ATOM 217 N GLU A 17 24.255 0.593 -10.890 1.00 30.51 N ATOM 218 CA GLU A 17 24.346 1.889 -10.199 1.00 29.90 C ATOM 219 C GLU A 17 23.046 2.333 -9.508 1.00 29.11 C ATOM 220 O GLU A 17 21.938 2.070 -9.999 1.00 29.21 O ATOM 221 CB GLU A 17 24.865 2.985 -11.156 1.00 30.54 C ATOM 222 CG GLU A 17 23.794 3.550 -12.104 1.00 30.76 C ATOM 223 CD GLU A 17 24.362 4.635 -13.026 1.00 31.58 C ATOM 224 OE1 GLU A 17 24.782 5.711 -12.537 1.00 31.66 O ATOM 225 OE2 GLU A 17 24.349 4.456 -14.268 1.00 32.28 O ATOM 0 H GLU A 17 24.343 0.673 -11.903 1.00 30.51 H new ATOM 0 HA GLU A 17 25.065 1.741 -9.394 1.00 29.90 H new ATOM 0 HB2 GLU A 17 25.279 3.802 -10.565 1.00 30.54 H new ATOM 0 HB3 GLU A 17 25.682 2.576 -11.751 1.00 30.54 H new ATOM 0 HG2 GLU A 17 23.380 2.742 -12.707 1.00 30.76 H new ATOM 0 HG3 GLU A 17 22.973 3.964 -11.519 1.00 30.76 H new ATOM 232 N SER A 18 23.187 3.050 -8.391 1.00 28.47 N ATOM 233 CA SER A 18 22.099 3.796 -7.753 1.00 27.88 C ATOM 234 C SER A 18 22.613 4.846 -6.756 1.00 27.24 C ATOM 235 O SER A 18 23.656 4.660 -6.113 1.00 27.08 O ATOM 236 CB SER A 18 21.114 2.840 -7.074 1.00 27.51 C ATOM 237 OG SER A 18 21.688 2.153 -5.972 1.00 27.36 O ATOM 0 H SER A 18 24.075 3.130 -7.896 1.00 28.47 H new ATOM 0 HA SER A 18 21.578 4.337 -8.543 1.00 27.88 H new ATOM 0 HB2 SER A 18 20.245 3.402 -6.733 1.00 27.51 H new ATOM 0 HB3 SER A 18 20.758 2.113 -7.804 1.00 27.51 H new ATOM 0 HG SER A 18 21.019 1.558 -5.573 1.00 27.36 H new ATOM 243 N GLN A 19 21.863 5.937 -6.592 1.00 27.02 N ATOM 244 CA GLN A 19 22.148 7.004 -5.632 1.00 26.54 C ATOM 245 C GLN A 19 21.981 6.535 -4.177 1.00 25.25 C ATOM 246 O GLN A 19 21.360 5.510 -3.894 1.00 24.96 O ATOM 247 CB GLN A 19 21.287 8.243 -5.941 1.00 27.17 C ATOM 248 CG GLN A 19 21.558 8.847 -7.332 1.00 28.26 C ATOM 249 CD GLN A 19 22.983 9.362 -7.544 1.00 29.13 C ATOM 250 OE1 GLN A 19 23.761 9.589 -6.620 1.00 29.06 O ATOM 251 NE2 GLN A 19 23.388 9.568 -8.777 1.00 30.16 N ATOM 0 H GLN A 19 21.018 6.107 -7.138 1.00 27.02 H new ATOM 0 HA GLN A 19 23.196 7.283 -5.741 1.00 26.54 H new ATOM 0 HB2 GLN A 19 20.234 7.971 -5.871 1.00 27.17 H new ATOM 0 HB3 GLN A 19 21.471 9.003 -5.181 1.00 27.17 H new ATOM 0 HG2 GLN A 19 21.344 8.092 -8.088 1.00 28.26 H new ATOM 0 HG3 GLN A 19 20.862 9.669 -7.497 1.00 28.26 H new ATOM 0 HE21 GLN A 19 22.758 9.386 -9.558 1.00 30.16 H new ATOM 0 HE22 GLN A 19 24.333 9.910 -8.953 1.00 30.16 H new ATOM 260 N GLU A 20 22.597 7.262 -3.248 1.00 24.64 N ATOM 261 CA GLU A 20 22.957 6.742 -1.926 1.00 23.66 C ATOM 262 C GLU A 20 21.848 6.956 -0.884 1.00 22.09 C ATOM 263 O GLU A 20 21.417 8.096 -0.649 1.00 21.97 O ATOM 264 CB GLU A 20 24.275 7.382 -1.480 1.00 24.28 C ATOM 265 CG GLU A 20 25.456 7.096 -2.420 1.00 25.16 C ATOM 266 CD GLU A 20 26.518 8.176 -2.248 1.00 25.76 C ATOM 267 OE1 GLU A 20 26.428 9.212 -2.956 1.00 26.20 O ATOM 268 OE2 GLU A 20 27.440 8.001 -1.411 1.00 25.95 O ATOM 0 H GLU A 20 22.864 8.236 -3.390 1.00 24.64 H new ATOM 0 HA GLU A 20 23.083 5.662 -2.006 1.00 23.66 H new ATOM 0 HB2 GLU A 20 24.136 8.461 -1.405 1.00 24.28 H new ATOM 0 HB3 GLU A 20 24.523 7.022 -0.481 1.00 24.28 H new ATOM 0 HG2 GLU A 20 25.880 6.116 -2.200 1.00 25.16 H new ATOM 0 HG3 GLU A 20 25.113 7.070 -3.454 1.00 25.16 H new ATOM 275 N LYS A 21 21.389 5.866 -0.257 1.00 21.03 N ATOM 276 CA LYS A 21 20.395 5.867 0.831 1.00 19.52 C ATOM 277 C LYS A 21 20.565 4.623 1.711 1.00 18.48 C ATOM 278 O LYS A 21 20.672 3.516 1.185 1.00 18.81 O ATOM 279 CB LYS A 21 18.988 5.919 0.204 1.00 19.41 C ATOM 280 CG LYS A 21 17.868 6.175 1.224 1.00 18.43 C ATOM 281 CD LYS A 21 16.507 6.177 0.513 1.00 18.90 C ATOM 282 CE LYS A 21 15.381 6.539 1.482 1.00 18.44 C ATOM 283 NZ LYS A 21 14.057 6.402 0.835 1.00 18.77 N ATOM 0 H LYS A 21 21.707 4.928 -0.498 1.00 21.03 H new ATOM 0 HA LYS A 21 20.538 6.738 1.470 1.00 19.52 H new ATOM 0 HB2 LYS A 21 18.965 6.704 -0.552 1.00 19.41 H new ATOM 0 HB3 LYS A 21 18.793 4.977 -0.308 1.00 19.41 H new ATOM 0 HG2 LYS A 21 17.884 5.406 1.996 1.00 18.43 H new ATOM 0 HG3 LYS A 21 18.029 7.131 1.723 1.00 18.43 H new ATOM 0 HD2 LYS A 21 16.525 6.890 -0.311 1.00 18.90 H new ATOM 0 HD3 LYS A 21 16.317 5.194 0.081 1.00 18.90 H new ATOM 0 HE2 LYS A 21 15.430 5.893 2.359 1.00 18.44 H new ATOM 0 HE3 LYS A 21 15.514 7.562 1.833 1.00 18.44 H new ATOM 0 HZ1 LYS A 21 13.311 6.654 1.514 1.00 18.77 H new ATOM 0 HZ2 LYS A 21 14.005 7.037 0.013 1.00 18.77 H new ATOM 0 HZ3 LYS A 21 13.923 5.419 0.522 1.00 18.77 H new ATOM 297 N LYS A 22 20.562 4.773 3.038 1.00 17.42 N ATOM 298 CA LYS A 22 20.639 3.648 3.997 1.00 16.46 C ATOM 299 C LYS A 22 19.232 3.105 4.314 1.00 15.10 C ATOM 300 O LYS A 22 18.302 3.913 4.397 1.00 14.65 O ATOM 301 CB LYS A 22 21.360 4.072 5.292 1.00 16.31 C ATOM 302 CG LYS A 22 22.701 4.814 5.146 1.00 17.58 C ATOM 303 CD LYS A 22 23.850 4.037 4.485 1.00 18.81 C ATOM 304 CE LYS A 22 23.769 4.002 2.954 1.00 19.83 C ATOM 305 NZ LYS A 22 25.099 3.772 2.345 1.00 21.23 N ATOM 0 H LYS A 22 20.506 5.686 3.490 1.00 17.42 H new ATOM 0 HA LYS A 22 21.220 2.851 3.532 1.00 16.46 H new ATOM 0 HB2 LYS A 22 20.683 4.709 5.861 1.00 16.31 H new ATOM 0 HB3 LYS A 22 21.534 3.177 5.889 1.00 16.31 H new ATOM 0 HG2 LYS A 22 22.527 5.721 4.568 1.00 17.58 H new ATOM 0 HG3 LYS A 22 23.027 5.126 6.138 1.00 17.58 H new ATOM 0 HD2 LYS A 22 24.798 4.487 4.780 1.00 18.81 H new ATOM 0 HD3 LYS A 22 23.851 3.015 4.864 1.00 18.81 H new ATOM 0 HE2 LYS A 22 23.084 3.213 2.643 1.00 19.83 H new ATOM 0 HE3 LYS A 22 23.358 4.943 2.589 1.00 19.83 H new ATOM 0 HZ1 LYS A 22 25.008 3.754 1.309 1.00 21.23 H new ATOM 0 HZ2 LYS A 22 25.745 4.538 2.623 1.00 21.23 H new ATOM 0 HZ3 LYS A 22 25.479 2.862 2.675 1.00 21.23 H new ATOM 319 N PRO A 23 19.046 1.789 4.529 1.00 14.70 N ATOM 320 CA PRO A 23 17.729 1.199 4.793 1.00 13.69 C ATOM 321 C PRO A 23 17.126 1.651 6.134 1.00 12.26 C ATOM 322 O PRO A 23 17.855 1.895 7.102 1.00 12.07 O ATOM 323 CB PRO A 23 17.951 -0.317 4.750 1.00 14.18 C ATOM 324 CG PRO A 23 19.411 -0.471 5.176 1.00 14.98 C ATOM 325 CD PRO A 23 20.069 0.751 4.536 1.00 15.54 C ATOM 0 HA PRO A 23 17.001 1.527 4.051 1.00 13.69 H new ATOM 0 HB2 PRO A 23 17.277 -0.842 5.427 1.00 14.18 H new ATOM 0 HB3 PRO A 23 17.778 -0.721 3.752 1.00 14.18 H new ATOM 0 HG2 PRO A 23 19.520 -0.470 6.261 1.00 14.98 H new ATOM 0 HG3 PRO A 23 19.844 -1.403 4.813 1.00 14.98 H new ATOM 0 HD2 PRO A 23 20.944 1.067 5.104 1.00 15.54 H new ATOM 0 HD3 PRO A 23 20.408 0.529 3.524 1.00 15.54 H new ATOM 333 N LEU A 24 15.793 1.730 6.203 1.00 11.54 N ATOM 334 CA LEU A 24 15.019 2.076 7.408 1.00 10.26 C ATOM 335 C LEU A 24 14.312 0.829 7.972 1.00 9.63 C ATOM 336 O LEU A 24 13.523 0.183 7.278 1.00 10.17 O ATOM 337 CB LEU A 24 14.063 3.231 7.040 1.00 10.45 C ATOM 338 CG LEU A 24 13.273 3.937 8.162 1.00 10.32 C ATOM 339 CD1 LEU A 24 12.067 3.137 8.656 1.00 10.40 C ATOM 340 CD2 LEU A 24 14.138 4.315 9.364 1.00 10.63 C ATOM 0 H LEU A 24 15.199 1.549 5.394 1.00 11.54 H new ATOM 0 HA LEU A 24 15.665 2.422 8.215 1.00 10.26 H new ATOM 0 HB2 LEU A 24 14.649 3.991 6.523 1.00 10.45 H new ATOM 0 HB3 LEU A 24 13.340 2.843 6.323 1.00 10.45 H new ATOM 0 HG LEU A 24 12.913 4.849 7.686 1.00 10.32 H new ATOM 0 HD11 LEU A 24 11.559 3.693 9.444 1.00 10.40 H new ATOM 0 HD12 LEU A 24 11.378 2.969 7.828 1.00 10.40 H new ATOM 0 HD13 LEU A 24 12.403 2.177 9.049 1.00 10.40 H new ATOM 0 HD21 LEU A 24 13.521 4.807 10.116 1.00 10.63 H new ATOM 0 HD22 LEU A 24 14.581 3.415 9.791 1.00 10.63 H new ATOM 0 HD23 LEU A 24 14.930 4.992 9.044 1.00 10.63 H new ATOM 352 N LYS A 25 14.600 0.474 9.230 1.00 8.99 N ATOM 353 CA LYS A 25 14.156 -0.784 9.858 1.00 8.90 C ATOM 354 C LYS A 25 12.707 -0.724 10.396 1.00 8.04 C ATOM 355 O LYS A 25 12.371 0.253 11.078 1.00 7.28 O ATOM 356 CB LYS A 25 15.135 -1.187 10.973 1.00 9.47 C ATOM 357 CG LYS A 25 16.533 -1.543 10.441 1.00 10.70 C ATOM 358 CD LYS A 25 17.452 -1.985 11.589 1.00 11.74 C ATOM 359 CE LYS A 25 18.765 -2.571 11.057 1.00 12.88 C ATOM 360 NZ LYS A 25 19.742 -1.523 10.694 1.00 13.54 N ATOM 0 H LYS A 25 15.157 1.059 9.853 1.00 8.99 H new ATOM 0 HA LYS A 25 14.155 -1.544 9.077 1.00 8.90 H new ATOM 0 HB2 LYS A 25 15.221 -0.368 11.687 1.00 9.47 H new ATOM 0 HB3 LYS A 25 14.729 -2.041 11.515 1.00 9.47 H new ATOM 0 HG2 LYS A 25 16.455 -2.341 9.703 1.00 10.70 H new ATOM 0 HG3 LYS A 25 16.965 -0.681 9.933 1.00 10.70 H new ATOM 0 HD2 LYS A 25 17.667 -1.133 12.235 1.00 11.74 H new ATOM 0 HD3 LYS A 25 16.941 -2.728 12.201 1.00 11.74 H new ATOM 0 HE2 LYS A 25 19.201 -3.225 11.813 1.00 12.88 H new ATOM 0 HE3 LYS A 25 18.557 -3.189 10.183 1.00 12.88 H new ATOM 0 HZ1 LYS A 25 20.613 -1.968 10.340 1.00 13.54 H new ATOM 0 HZ2 LYS A 25 19.339 -0.914 9.954 1.00 13.54 H new ATOM 0 HZ3 LYS A 25 19.963 -0.949 11.533 1.00 13.54 H new ATOM 374 N PRO A 26 11.868 -1.767 10.192 1.00 8.59 N ATOM 375 CA PRO A 26 10.515 -1.922 10.765 1.00 8.27 C ATOM 376 C PRO A 26 10.414 -2.095 12.300 1.00 7.70 C ATOM 377 O PRO A 26 9.634 -2.916 12.789 1.00 8.54 O ATOM 378 CB PRO A 26 9.887 -3.125 10.037 1.00 9.82 C ATOM 379 CG PRO A 26 10.649 -3.209 8.725 1.00 10.54 C ATOM 380 CD PRO A 26 12.047 -2.783 9.159 1.00 10.01 C ATOM 0 HA PRO A 26 9.987 -0.982 10.609 1.00 8.27 H new ATOM 0 HB2 PRO A 26 9.993 -4.041 10.618 1.00 9.82 H new ATOM 0 HB3 PRO A 26 8.820 -2.976 9.869 1.00 9.82 H new ATOM 0 HG2 PRO A 26 10.638 -4.216 8.308 1.00 10.54 H new ATOM 0 HG3 PRO A 26 10.235 -2.545 7.966 1.00 10.54 H new ATOM 0 HD2 PRO A 26 12.610 -3.633 9.544 1.00 10.01 H new ATOM 0 HD3 PRO A 26 12.610 -2.384 8.316 1.00 10.01 H new ATOM 388 N CYS A 27 11.192 -1.357 13.093 1.00 6.88 N ATOM 389 CA CYS A 27 11.211 -1.494 14.555 1.00 6.95 C ATOM 390 C CYS A 27 10.036 -0.781 15.258 1.00 5.85 C ATOM 391 O CYS A 27 9.631 -1.209 16.342 1.00 6.62 O ATOM 392 CB CYS A 27 12.563 -0.995 15.081 1.00 7.43 C ATOM 393 SG CYS A 27 13.931 -1.888 14.282 1.00 9.24 S ATOM 0 H CYS A 27 11.830 -0.644 12.741 1.00 6.88 H new ATOM 0 HA CYS A 27 11.082 -2.550 14.792 1.00 6.95 H new ATOM 0 HB2 CYS A 27 12.660 0.074 14.892 1.00 7.43 H new ATOM 0 HB3 CYS A 27 12.613 -1.134 16.161 1.00 7.43 H new ATOM 0 HG CYS A 27 15.064 -1.447 14.742 1.00 9.24 H new ATOM 399 N CYS A 28 9.464 0.265 14.654 1.00 4.49 N ATOM 400 CA CYS A 28 8.415 1.105 15.255 1.00 3.58 C ATOM 401 C CYS A 28 7.112 1.152 14.430 1.00 3.57 C ATOM 402 O CYS A 28 6.031 1.282 15.010 1.00 4.33 O ATOM 403 CB CYS A 28 8.989 2.516 15.460 1.00 3.17 C ATOM 404 SG CYS A 28 10.426 2.488 16.576 1.00 4.10 S ATOM 0 H CYS A 28 9.721 0.561 13.712 1.00 4.49 H new ATOM 0 HA CYS A 28 8.131 0.660 16.208 1.00 3.58 H new ATOM 0 HB2 CYS A 28 9.281 2.936 14.497 1.00 3.17 H new ATOM 0 HB3 CYS A 28 8.219 3.168 15.871 1.00 3.17 H new ATOM 0 HG CYS A 28 10.885 3.695 16.723 1.00 4.10 H new ATOM 410 N ALA A 29 7.197 1.019 13.103 1.00 2.88 N ATOM 411 CA ALA A 29 6.074 0.972 12.156 1.00 2.86 C ATOM 412 C ALA A 29 6.284 -0.157 11.116 1.00 2.34 C ATOM 413 O ALA A 29 7.211 -0.958 11.269 1.00 2.23 O ATOM 414 CB ALA A 29 5.961 2.362 11.511 1.00 2.91 C ATOM 0 H ALA A 29 8.099 0.937 12.633 1.00 2.88 H new ATOM 0 HA ALA A 29 5.138 0.736 12.662 1.00 2.86 H new ATOM 0 HB1 ALA A 29 5.135 2.367 10.799 1.00 2.91 H new ATOM 0 HB2 ALA A 29 5.778 3.108 12.284 1.00 2.91 H new ATOM 0 HB3 ALA A 29 6.889 2.599 10.991 1.00 2.91 H new ATOM 420 N SER A 30 5.457 -0.233 10.067 1.00 2.19 N ATOM 421 CA SER A 30 5.583 -1.222 8.977 1.00 1.79 C ATOM 422 C SER A 30 5.885 -0.553 7.618 1.00 1.39 C ATOM 423 O SER A 30 5.032 -0.555 6.727 1.00 1.47 O ATOM 424 CB SER A 30 4.329 -2.108 8.883 1.00 2.10 C ATOM 425 OG SER A 30 3.900 -2.609 10.139 1.00 2.78 O ATOM 0 H SER A 30 4.666 0.399 9.945 1.00 2.19 H new ATOM 0 HA SER A 30 6.434 -1.858 9.222 1.00 1.79 H new ATOM 0 HB2 SER A 30 3.519 -1.533 8.433 1.00 2.10 H new ATOM 0 HB3 SER A 30 4.534 -2.946 8.216 1.00 2.10 H new ATOM 0 HG SER A 30 3.100 -3.162 10.015 1.00 2.78 H new ATOM 431 N PRO A 31 7.084 0.036 7.404 1.00 1.11 N ATOM 432 CA PRO A 31 7.442 0.720 6.149 1.00 1.10 C ATOM 433 C PRO A 31 7.369 -0.186 4.905 1.00 0.82 C ATOM 434 O PRO A 31 7.180 0.304 3.787 1.00 1.02 O ATOM 435 CB PRO A 31 8.858 1.264 6.374 1.00 1.20 C ATOM 436 CG PRO A 31 9.434 0.314 7.421 1.00 0.92 C ATOM 437 CD PRO A 31 8.226 0.022 8.303 1.00 1.10 C ATOM 0 HA PRO A 31 6.724 1.511 5.932 1.00 1.10 H new ATOM 0 HB2 PRO A 31 9.444 1.254 5.455 1.00 1.20 H new ATOM 0 HB3 PRO A 31 8.842 2.294 6.730 1.00 1.20 H new ATOM 0 HG2 PRO A 31 9.835 -0.593 6.969 1.00 0.92 H new ATOM 0 HG3 PRO A 31 10.246 0.775 7.984 1.00 0.92 H new ATOM 0 HD2 PRO A 31 8.325 -0.944 8.799 1.00 1.10 H new ATOM 0 HD3 PRO A 31 8.120 0.773 9.086 1.00 1.10 H new ATOM 445 N GLU A 32 7.426 -1.509 5.084 1.00 0.55 N ATOM 446 CA GLU A 32 7.217 -2.477 4.004 1.00 0.52 C ATOM 447 C GLU A 32 5.868 -2.314 3.286 1.00 0.49 C ATOM 448 O GLU A 32 5.789 -2.671 2.109 1.00 0.46 O ATOM 449 CB GLU A 32 7.305 -3.907 4.554 1.00 0.64 C ATOM 450 CG GLU A 32 8.708 -4.293 5.036 1.00 1.91 C ATOM 451 CD GLU A 32 8.723 -5.754 5.499 1.00 2.38 C ATOM 452 OE1 GLU A 32 8.164 -6.052 6.581 1.00 2.68 O ATOM 453 OE2 GLU A 32 9.207 -6.635 4.744 1.00 3.76 O ATOM 0 H GLU A 32 7.620 -1.941 5.988 1.00 0.55 H new ATOM 0 HA GLU A 32 8.004 -2.285 3.275 1.00 0.52 H new ATOM 0 HB2 GLU A 32 6.604 -4.013 5.382 1.00 0.64 H new ATOM 0 HB3 GLU A 32 6.991 -4.606 3.779 1.00 0.64 H new ATOM 0 HG2 GLU A 32 9.429 -4.151 4.231 1.00 1.91 H new ATOM 0 HG3 GLU A 32 9.012 -3.641 5.855 1.00 1.91 H new ATOM 460 N THR A 33 4.826 -1.758 3.927 1.00 0.54 N ATOM 461 CA THR A 33 3.495 -1.626 3.310 1.00 0.55 C ATOM 462 C THR A 33 3.482 -0.466 2.327 1.00 0.60 C ATOM 463 O THR A 33 2.978 -0.606 1.213 1.00 0.56 O ATOM 464 CB THR A 33 2.360 -1.439 4.335 1.00 0.68 C ATOM 465 OG1 THR A 33 2.534 -0.243 5.059 1.00 0.75 O ATOM 466 CG2 THR A 33 2.252 -2.603 5.318 1.00 0.71 C ATOM 0 H THR A 33 4.881 -1.391 4.877 1.00 0.54 H new ATOM 0 HA THR A 33 3.308 -2.567 2.792 1.00 0.55 H new ATOM 0 HB THR A 33 1.436 -1.399 3.759 1.00 0.68 H new ATOM 0 HG1 THR A 33 3.339 -0.311 5.614 1.00 0.75 H new ATOM 0 HG21 THR A 33 1.436 -2.416 6.016 1.00 0.71 H new ATOM 0 HG22 THR A 33 2.057 -3.525 4.770 1.00 0.71 H new ATOM 0 HG23 THR A 33 3.186 -2.700 5.871 1.00 0.71 H new ATOM 474 N LYS A 34 4.121 0.657 2.684 1.00 0.74 N ATOM 475 CA LYS A 34 4.283 1.803 1.787 1.00 0.91 C ATOM 476 C LYS A 34 5.259 1.509 0.641 1.00 0.82 C ATOM 477 O LYS A 34 4.949 1.825 -0.507 1.00 0.79 O ATOM 478 CB LYS A 34 4.592 3.083 2.581 1.00 1.34 C ATOM 479 CG LYS A 34 5.974 3.201 3.234 1.00 1.75 C ATOM 480 CD LYS A 34 6.246 4.636 3.708 1.00 2.22 C ATOM 481 CE LYS A 34 7.711 4.780 4.125 1.00 3.06 C ATOM 482 NZ LYS A 34 8.083 6.195 4.335 1.00 4.07 N ATOM 0 H LYS A 34 4.539 0.793 3.604 1.00 0.74 H new ATOM 0 HA LYS A 34 3.332 1.989 1.287 1.00 0.91 H new ATOM 0 HB2 LYS A 34 4.465 3.933 1.910 1.00 1.34 H new ATOM 0 HB3 LYS A 34 3.841 3.181 3.365 1.00 1.34 H new ATOM 0 HG2 LYS A 34 6.038 2.518 4.081 1.00 1.75 H new ATOM 0 HG3 LYS A 34 6.742 2.899 2.522 1.00 1.75 H new ATOM 0 HD2 LYS A 34 6.015 5.341 2.910 1.00 2.22 H new ATOM 0 HD3 LYS A 34 5.595 4.880 4.547 1.00 2.22 H new ATOM 0 HE2 LYS A 34 7.885 4.218 5.043 1.00 3.06 H new ATOM 0 HE3 LYS A 34 8.352 4.345 3.358 1.00 3.06 H new ATOM 0 HZ1 LYS A 34 9.083 6.253 4.616 1.00 4.07 H new ATOM 0 HZ2 LYS A 34 7.940 6.726 3.452 1.00 4.07 H new ATOM 0 HZ3 LYS A 34 7.488 6.603 5.084 1.00 4.07 H new ATOM 496 N LYS A 35 6.350 0.769 0.898 1.00 0.83 N ATOM 497 CA LYS A 35 7.235 0.258 -0.171 1.00 0.83 C ATOM 498 C LYS A 35 6.515 -0.717 -1.121 1.00 0.66 C ATOM 499 O LYS A 35 6.711 -0.637 -2.338 1.00 0.67 O ATOM 500 CB LYS A 35 8.494 -0.395 0.435 1.00 0.94 C ATOM 501 CG LYS A 35 9.683 0.568 0.599 1.00 1.27 C ATOM 502 CD LYS A 35 9.547 1.573 1.756 1.00 1.45 C ATOM 503 CE LYS A 35 10.877 2.306 1.983 1.00 1.89 C ATOM 504 NZ LYS A 35 11.086 3.383 0.992 1.00 2.65 N ATOM 0 H LYS A 35 6.644 0.509 1.839 1.00 0.83 H new ATOM 0 HA LYS A 35 7.536 1.116 -0.773 1.00 0.83 H new ATOM 0 HB2 LYS A 35 8.241 -0.812 1.410 1.00 0.94 H new ATOM 0 HB3 LYS A 35 8.799 -1.228 -0.199 1.00 0.94 H new ATOM 0 HG2 LYS A 35 10.589 -0.019 0.751 1.00 1.27 H new ATOM 0 HG3 LYS A 35 9.814 1.122 -0.331 1.00 1.27 H new ATOM 0 HD2 LYS A 35 8.761 2.293 1.531 1.00 1.45 H new ATOM 0 HD3 LYS A 35 9.251 1.052 2.667 1.00 1.45 H new ATOM 0 HE2 LYS A 35 10.892 2.728 2.988 1.00 1.89 H new ATOM 0 HE3 LYS A 35 11.700 1.593 1.924 1.00 1.89 H new ATOM 0 HZ1 LYS A 35 11.994 3.854 1.178 1.00 2.65 H new ATOM 0 HZ2 LYS A 35 11.097 2.977 0.035 1.00 2.65 H new ATOM 0 HZ3 LYS A 35 10.315 4.077 1.065 1.00 2.65 H new ATOM 518 N ALA A 36 5.656 -1.594 -0.596 1.00 0.54 N ATOM 519 CA ALA A 36 4.835 -2.505 -1.400 1.00 0.45 C ATOM 520 C ALA A 36 3.708 -1.780 -2.164 1.00 0.39 C ATOM 521 O ALA A 36 3.341 -2.226 -3.256 1.00 0.35 O ATOM 522 CB ALA A 36 4.277 -3.608 -0.493 1.00 0.44 C ATOM 0 H ALA A 36 5.509 -1.693 0.408 1.00 0.54 H new ATOM 0 HA ALA A 36 5.471 -2.947 -2.167 1.00 0.45 H new ATOM 0 HB1 ALA A 36 3.665 -4.290 -1.084 1.00 0.44 H new ATOM 0 HB2 ALA A 36 5.102 -4.159 -0.041 1.00 0.44 H new ATOM 0 HB3 ALA A 36 3.667 -3.160 0.291 1.00 0.44 H new ATOM 528 N ARG A 37 3.188 -0.659 -1.635 1.00 0.46 N ATOM 529 CA ARG A 37 2.220 0.208 -2.328 1.00 0.50 C ATOM 530 C ARG A 37 2.874 0.944 -3.490 1.00 0.56 C ATOM 531 O ARG A 37 2.348 0.865 -4.591 1.00 0.56 O ATOM 532 CB ARG A 37 1.527 1.181 -1.359 1.00 0.74 C ATOM 533 CG ARG A 37 0.263 1.750 -2.030 1.00 0.97 C ATOM 534 CD ARG A 37 -0.457 2.791 -1.175 1.00 1.17 C ATOM 535 NE ARG A 37 0.322 4.037 -1.084 1.00 1.69 N ATOM 536 CZ ARG A 37 -0.188 5.275 -0.962 1.00 2.16 C ATOM 537 NH1 ARG A 37 -1.510 5.493 -0.876 1.00 2.75 N ATOM 538 NH2 ARG A 37 0.649 6.321 -0.924 1.00 2.92 N ATOM 0 H ARG A 37 3.431 -0.326 -0.702 1.00 0.46 H new ATOM 0 HA ARG A 37 1.443 -0.436 -2.740 1.00 0.50 H new ATOM 0 HB2 ARG A 37 1.262 0.666 -0.435 1.00 0.74 H new ATOM 0 HB3 ARG A 37 2.206 1.990 -1.090 1.00 0.74 H new ATOM 0 HG2 ARG A 37 0.538 2.200 -2.984 1.00 0.97 H new ATOM 0 HG3 ARG A 37 -0.423 0.932 -2.249 1.00 0.97 H new ATOM 0 HD2 ARG A 37 -1.437 3.002 -1.603 1.00 1.17 H new ATOM 0 HD3 ARG A 37 -0.626 2.391 -0.175 1.00 1.17 H new ATOM 0 HE ARG A 37 1.338 3.954 -1.116 1.00 1.69 H new ATOM 0 HH11 ARG A 37 -2.159 4.707 -0.902 1.00 2.75 H new ATOM 0 HH12 ARG A 37 -1.865 6.445 -0.784 1.00 2.75 H new ATOM 0 HH21 ARG A 37 1.656 6.171 -0.987 1.00 2.92 H new ATOM 0 HH22 ARG A 37 0.279 7.267 -0.832 1.00 2.92 H new ATOM 552 N ASP A 38 4.036 1.567 -3.276 1.00 0.67 N ATOM 553 CA ASP A 38 4.849 2.184 -4.330 1.00 0.75 C ATOM 554 C ASP A 38 5.133 1.170 -5.446 1.00 0.70 C ATOM 555 O ASP A 38 4.890 1.452 -6.615 1.00 0.74 O ATOM 556 CB ASP A 38 6.194 2.682 -3.765 1.00 0.82 C ATOM 557 CG ASP A 38 6.137 3.931 -2.883 1.00 1.73 C ATOM 558 OD1 ASP A 38 5.078 4.590 -2.772 1.00 3.04 O ATOM 559 OD2 ASP A 38 7.205 4.297 -2.330 1.00 2.53 O ATOM 0 H ASP A 38 4.447 1.659 -2.347 1.00 0.67 H new ATOM 0 HA ASP A 38 4.288 3.029 -4.729 1.00 0.75 H new ATOM 0 HB2 ASP A 38 6.642 1.874 -3.186 1.00 0.82 H new ATOM 0 HB3 ASP A 38 6.863 2.884 -4.602 1.00 0.82 H new ATOM 564 N ALA A 39 5.563 -0.043 -5.084 1.00 0.65 N ATOM 565 CA ALA A 39 5.831 -1.110 -6.041 1.00 0.67 C ATOM 566 C ALA A 39 4.575 -1.512 -6.832 1.00 0.61 C ATOM 567 O ALA A 39 4.635 -1.601 -8.055 1.00 0.77 O ATOM 568 CB ALA A 39 6.436 -2.298 -5.288 1.00 0.68 C ATOM 0 H ALA A 39 5.734 -0.309 -4.114 1.00 0.65 H new ATOM 0 HA ALA A 39 6.542 -0.751 -6.785 1.00 0.67 H new ATOM 0 HB1 ALA A 39 6.643 -3.106 -5.989 1.00 0.68 H new ATOM 0 HB2 ALA A 39 7.364 -1.989 -4.806 1.00 0.68 H new ATOM 0 HB3 ALA A 39 5.733 -2.646 -4.531 1.00 0.68 H new ATOM 574 N CYS A 40 3.427 -1.698 -6.172 1.00 0.43 N ATOM 575 CA CYS A 40 2.183 -2.066 -6.857 1.00 0.34 C ATOM 576 C CYS A 40 1.667 -0.931 -7.763 1.00 0.33 C ATOM 577 O CYS A 40 1.302 -1.171 -8.915 1.00 0.36 O ATOM 578 CB CYS A 40 1.142 -2.508 -5.816 1.00 0.28 C ATOM 579 SG CYS A 40 -0.304 -3.370 -6.496 1.00 0.40 S ATOM 0 H CYS A 40 3.333 -1.599 -5.161 1.00 0.43 H new ATOM 0 HA CYS A 40 2.380 -2.905 -7.524 1.00 0.34 H new ATOM 0 HB2 CYS A 40 1.629 -3.162 -5.092 1.00 0.28 H new ATOM 0 HB3 CYS A 40 0.799 -1.629 -5.271 1.00 0.28 H new ATOM 584 N ILE A 41 1.702 0.321 -7.299 1.00 0.44 N ATOM 585 CA ILE A 41 1.335 1.492 -8.110 1.00 0.62 C ATOM 586 C ILE A 41 2.296 1.661 -9.299 1.00 0.76 C ATOM 587 O ILE A 41 1.831 1.993 -10.389 1.00 0.83 O ATOM 588 CB ILE A 41 1.195 2.752 -7.219 1.00 0.82 C ATOM 589 CG1 ILE A 41 -0.233 2.905 -6.637 1.00 0.87 C ATOM 590 CG2 ILE A 41 1.487 4.061 -7.969 1.00 1.06 C ATOM 591 CD1 ILE A 41 -0.789 1.697 -5.877 1.00 0.79 C ATOM 0 H ILE A 41 1.986 0.555 -6.348 1.00 0.44 H new ATOM 0 HA ILE A 41 0.352 1.333 -8.553 1.00 0.62 H new ATOM 0 HB ILE A 41 1.931 2.594 -6.430 1.00 0.82 H new ATOM 0 HG12 ILE A 41 -0.239 3.764 -5.966 1.00 0.87 H new ATOM 0 HG13 ILE A 41 -0.913 3.136 -7.456 1.00 0.87 H new ATOM 0 HG21 ILE A 41 1.371 4.904 -7.288 1.00 1.06 H new ATOM 0 HG22 ILE A 41 2.507 4.041 -8.352 1.00 1.06 H new ATOM 0 HG23 ILE A 41 0.790 4.167 -8.800 1.00 1.06 H new ATOM 0 HD11 ILE A 41 -1.793 1.924 -5.518 1.00 0.79 H new ATOM 0 HD12 ILE A 41 -0.828 0.835 -6.543 1.00 0.79 H new ATOM 0 HD13 ILE A 41 -0.143 1.472 -5.029 1.00 0.79 H new ATOM 603 N ILE A 42 3.592 1.349 -9.159 1.00 0.86 N ATOM 604 CA ILE A 42 4.529 1.358 -10.302 1.00 1.08 C ATOM 605 C ILE A 42 4.226 0.207 -11.282 1.00 1.03 C ATOM 606 O ILE A 42 4.089 0.435 -12.490 1.00 1.22 O ATOM 607 CB ILE A 42 5.997 1.361 -9.801 1.00 1.27 C ATOM 608 CG1 ILE A 42 6.330 2.745 -9.192 1.00 1.44 C ATOM 609 CG2 ILE A 42 6.996 1.039 -10.932 1.00 1.55 C ATOM 610 CD1 ILE A 42 7.612 2.768 -8.349 1.00 1.95 C ATOM 0 H ILE A 42 4.019 1.087 -8.270 1.00 0.86 H new ATOM 0 HA ILE A 42 4.387 2.279 -10.867 1.00 1.08 H new ATOM 0 HB ILE A 42 6.093 0.582 -9.045 1.00 1.27 H new ATOM 0 HG12 ILE A 42 6.426 3.471 -9.999 1.00 1.44 H new ATOM 0 HG13 ILE A 42 5.494 3.067 -8.571 1.00 1.44 H new ATOM 0 HG21 ILE A 42 8.011 1.052 -10.535 1.00 1.55 H new ATOM 0 HG22 ILE A 42 6.778 0.052 -11.340 1.00 1.55 H new ATOM 0 HG23 ILE A 42 6.905 1.785 -11.721 1.00 1.55 H new ATOM 0 HD11 ILE A 42 7.773 3.773 -7.959 1.00 1.95 H new ATOM 0 HD12 ILE A 42 7.514 2.068 -7.519 1.00 1.95 H new ATOM 0 HD13 ILE A 42 8.460 2.479 -8.969 1.00 1.95 H new ATOM 622 N GLU A 43 4.064 -1.020 -10.789 1.00 0.90 N ATOM 623 CA GLU A 43 3.933 -2.224 -11.621 1.00 1.02 C ATOM 624 C GLU A 43 2.539 -2.424 -12.239 1.00 0.87 C ATOM 625 O GLU A 43 2.444 -3.037 -13.307 1.00 1.10 O ATOM 626 CB GLU A 43 4.320 -3.462 -10.793 1.00 1.27 C ATOM 627 CG GLU A 43 5.805 -3.493 -10.398 1.00 2.01 C ATOM 628 CD GLU A 43 6.515 -4.759 -10.880 1.00 2.57 C ATOM 629 OE1 GLU A 43 6.824 -4.863 -12.094 1.00 3.53 O ATOM 630 OE2 GLU A 43 6.833 -5.637 -10.044 1.00 3.29 O ATOM 0 H GLU A 43 4.019 -1.213 -9.788 1.00 0.90 H new ATOM 0 HA GLU A 43 4.611 -2.086 -12.463 1.00 1.02 H new ATOM 0 HB2 GLU A 43 3.711 -3.490 -9.890 1.00 1.27 H new ATOM 0 HB3 GLU A 43 4.085 -4.360 -11.364 1.00 1.27 H new ATOM 0 HG2 GLU A 43 6.306 -2.619 -10.814 1.00 2.01 H new ATOM 0 HG3 GLU A 43 5.890 -3.423 -9.314 1.00 2.01 H new ATOM 637 N LYS A 44 1.471 -1.932 -11.593 1.00 0.64 N ATOM 638 CA LYS A 44 0.064 -2.149 -11.991 1.00 0.67 C ATOM 639 C LYS A 44 -0.825 -0.895 -12.013 1.00 0.59 C ATOM 640 O LYS A 44 -1.773 -0.847 -12.801 1.00 0.87 O ATOM 641 CB LYS A 44 -0.604 -3.169 -11.055 1.00 0.87 C ATOM 642 CG LYS A 44 0.187 -4.435 -10.701 1.00 1.23 C ATOM 643 CD LYS A 44 -0.774 -5.474 -10.111 1.00 1.26 C ATOM 644 CE LYS A 44 -0.082 -6.824 -9.921 1.00 1.81 C ATOM 645 NZ LYS A 44 -1.081 -7.903 -9.757 1.00 2.27 N ATOM 0 H LYS A 44 1.560 -1.356 -10.756 1.00 0.64 H new ATOM 0 HA LYS A 44 0.137 -2.505 -13.019 1.00 0.67 H new ATOM 0 HB2 LYS A 44 -0.853 -2.658 -10.125 1.00 0.87 H new ATOM 0 HB3 LYS A 44 -1.545 -3.478 -11.511 1.00 0.87 H new ATOM 0 HG2 LYS A 44 0.675 -4.835 -11.590 1.00 1.23 H new ATOM 0 HG3 LYS A 44 0.974 -4.200 -9.984 1.00 1.23 H new ATOM 0 HD2 LYS A 44 -1.153 -5.119 -9.153 1.00 1.26 H new ATOM 0 HD3 LYS A 44 -1.634 -5.593 -10.770 1.00 1.26 H new ATOM 0 HE2 LYS A 44 0.554 -7.037 -10.781 1.00 1.81 H new ATOM 0 HE3 LYS A 44 0.567 -6.786 -9.046 1.00 1.81 H new ATOM 0 HZ1 LYS A 44 -0.592 -8.812 -9.629 1.00 2.27 H new ATOM 0 HZ2 LYS A 44 -1.670 -7.707 -8.923 1.00 2.27 H new ATOM 0 HZ3 LYS A 44 -1.683 -7.950 -10.603 1.00 2.27 H new ATOM 659 N GLY A 45 -0.556 0.098 -11.166 1.00 0.49 N ATOM 660 CA GLY A 45 -1.388 1.306 -11.027 1.00 0.66 C ATOM 661 C GLY A 45 -2.550 1.180 -10.028 1.00 0.80 C ATOM 662 O GLY A 45 -2.871 0.099 -9.538 1.00 0.84 O ATOM 0 H GLY A 45 0.254 0.092 -10.547 1.00 0.49 H new ATOM 0 HA2 GLY A 45 -0.751 2.135 -10.718 1.00 0.66 H new ATOM 0 HA3 GLY A 45 -1.795 1.564 -12.005 1.00 0.66 H new ATOM 666 N GLU A 46 -3.194 2.308 -9.712 1.00 1.05 N ATOM 667 CA GLU A 46 -4.150 2.427 -8.591 1.00 1.24 C ATOM 668 C GLU A 46 -5.399 1.533 -8.749 1.00 1.27 C ATOM 669 O GLU A 46 -5.978 1.079 -7.761 1.00 1.43 O ATOM 670 CB GLU A 46 -4.610 3.891 -8.442 1.00 1.54 C ATOM 671 CG GLU A 46 -3.481 4.902 -8.168 1.00 1.71 C ATOM 672 CD GLU A 46 -3.992 6.351 -8.045 1.00 2.42 C ATOM 673 OE1 GLU A 46 -5.072 6.683 -8.595 1.00 3.71 O ATOM 674 OE2 GLU A 46 -3.314 7.199 -7.417 1.00 2.59 O ATOM 0 H GLU A 46 -3.069 3.178 -10.230 1.00 1.05 H new ATOM 0 HA GLU A 46 -3.615 2.090 -7.703 1.00 1.24 H new ATOM 0 HB2 GLU A 46 -5.130 4.187 -9.353 1.00 1.54 H new ATOM 0 HB3 GLU A 46 -5.334 3.948 -7.629 1.00 1.54 H new ATOM 0 HG2 GLU A 46 -2.966 4.624 -7.248 1.00 1.71 H new ATOM 0 HG3 GLU A 46 -2.748 4.847 -8.973 1.00 1.71 H new ATOM 681 N GLU A 47 -5.810 1.253 -9.989 1.00 1.24 N ATOM 682 CA GLU A 47 -6.983 0.430 -10.330 1.00 1.41 C ATOM 683 C GLU A 47 -6.763 -1.093 -10.202 1.00 1.37 C ATOM 684 O GLU A 47 -7.687 -1.878 -10.427 1.00 1.96 O ATOM 685 CB GLU A 47 -7.513 0.833 -11.720 1.00 1.57 C ATOM 686 CG GLU A 47 -6.495 0.677 -12.862 1.00 2.41 C ATOM 687 CD GLU A 47 -7.158 0.951 -14.216 1.00 3.28 C ATOM 688 OE1 GLU A 47 -7.844 0.048 -14.752 1.00 4.69 O ATOM 689 OE2 GLU A 47 -7.046 2.097 -14.723 1.00 3.25 O ATOM 0 H GLU A 47 -5.322 1.603 -10.813 1.00 1.24 H new ATOM 0 HA GLU A 47 -7.744 0.642 -9.579 1.00 1.41 H new ATOM 0 HB2 GLU A 47 -8.391 0.229 -11.949 1.00 1.57 H new ATOM 0 HB3 GLU A 47 -7.841 1.872 -11.682 1.00 1.57 H new ATOM 0 HG2 GLU A 47 -5.664 1.366 -12.712 1.00 2.41 H new ATOM 0 HG3 GLU A 47 -6.080 -0.331 -12.851 1.00 2.41 H new ATOM 696 N HIS A 48 -5.553 -1.533 -9.835 1.00 1.04 N ATOM 697 CA HIS A 48 -5.182 -2.949 -9.673 1.00 1.06 C ATOM 698 C HIS A 48 -4.550 -3.259 -8.298 1.00 0.90 C ATOM 699 O HIS A 48 -4.022 -4.354 -8.092 1.00 1.07 O ATOM 700 CB HIS A 48 -4.240 -3.348 -10.821 1.00 1.10 C ATOM 701 CG HIS A 48 -4.763 -3.185 -12.231 1.00 1.36 C ATOM 702 ND1 HIS A 48 -6.075 -3.077 -12.639 1.00 2.00 N ATOM 703 CD2 HIS A 48 -3.995 -3.095 -13.358 1.00 2.72 C ATOM 704 CE1 HIS A 48 -6.093 -2.884 -13.968 1.00 1.75 C ATOM 705 NE2 HIS A 48 -4.840 -2.877 -14.455 1.00 2.37 N ATOM 0 H HIS A 48 -4.781 -0.897 -9.636 1.00 1.04 H new ATOM 0 HA HIS A 48 -6.095 -3.543 -9.713 1.00 1.06 H new ATOM 0 HB2 HIS A 48 -3.327 -2.760 -10.729 1.00 1.10 H new ATOM 0 HB3 HIS A 48 -3.962 -4.393 -10.682 1.00 1.10 H new ATOM 0 HD1 HIS A 48 -6.894 -3.134 -12.034 1.00 2.00 H new ATOM 0 HD2 HIS A 48 -2.919 -3.178 -13.397 1.00 2.72 H new ATOM 0 HE1 HIS A 48 -6.986 -2.753 -14.561 1.00 1.75 H new ATOM 713 N CYS A 49 -4.584 -2.305 -7.360 1.00 0.74 N ATOM 714 CA CYS A 49 -3.893 -2.373 -6.063 1.00 0.58 C ATOM 715 C CYS A 49 -4.810 -2.039 -4.868 1.00 0.54 C ATOM 716 O CYS A 49 -4.333 -1.592 -3.823 1.00 0.46 O ATOM 717 CB CYS A 49 -2.661 -1.457 -6.119 1.00 0.49 C ATOM 718 SG CYS A 49 -1.437 -1.922 -7.370 1.00 0.41 S ATOM 0 H CYS A 49 -5.108 -1.439 -7.484 1.00 0.74 H new ATOM 0 HA CYS A 49 -3.579 -3.402 -5.891 1.00 0.58 H new ATOM 0 HB2 CYS A 49 -2.991 -0.437 -6.313 1.00 0.49 H new ATOM 0 HB3 CYS A 49 -2.180 -1.456 -5.141 1.00 0.49 H new ATOM 723 N GLY A 50 -6.132 -2.194 -5.016 1.00 0.63 N ATOM 724 CA GLY A 50 -7.133 -1.747 -4.038 1.00 0.61 C ATOM 725 C GLY A 50 -6.956 -2.333 -2.631 1.00 0.45 C ATOM 726 O GLY A 50 -7.046 -1.593 -1.646 1.00 0.43 O ATOM 0 H GLY A 50 -6.544 -2.642 -5.834 1.00 0.63 H new ATOM 0 HA2 GLY A 50 -7.097 -0.660 -3.972 1.00 0.61 H new ATOM 0 HA3 GLY A 50 -8.125 -2.011 -4.406 1.00 0.61 H new ATOM 730 N HIS A 51 -6.634 -3.625 -2.526 1.00 0.49 N ATOM 731 CA HIS A 51 -6.396 -4.295 -1.242 1.00 0.50 C ATOM 732 C HIS A 51 -5.051 -3.883 -0.606 1.00 0.46 C ATOM 733 O HIS A 51 -4.942 -3.852 0.622 1.00 0.47 O ATOM 734 CB HIS A 51 -6.517 -5.817 -1.439 1.00 0.76 C ATOM 735 CG HIS A 51 -6.807 -6.597 -0.177 1.00 1.97 C ATOM 736 ND1 HIS A 51 -6.245 -6.404 1.065 1.00 3.54 N ATOM 737 CD2 HIS A 51 -7.680 -7.646 -0.060 1.00 3.01 C ATOM 738 CE1 HIS A 51 -6.764 -7.316 1.906 1.00 4.66 C ATOM 739 NE2 HIS A 51 -7.652 -8.100 1.269 1.00 4.29 N ATOM 0 H HIS A 51 -6.530 -4.240 -3.333 1.00 0.49 H new ATOM 0 HA HIS A 51 -7.156 -3.975 -0.530 1.00 0.50 H new ATOM 0 HB2 HIS A 51 -7.309 -6.014 -2.162 1.00 0.76 H new ATOM 0 HB3 HIS A 51 -5.589 -6.188 -1.874 1.00 0.76 H new ATOM 0 HD1 HIS A 51 -5.555 -5.693 1.306 1.00 3.54 H new ATOM 0 HD2 HIS A 51 -8.287 -8.055 -0.855 1.00 3.01 H new ATOM 0 HE1 HIS A 51 -6.503 -7.407 2.950 1.00 4.66 H new ATOM 747 N LEU A 52 -4.044 -3.507 -1.406 1.00 0.51 N ATOM 748 CA LEU A 52 -2.769 -2.951 -0.933 1.00 0.54 C ATOM 749 C LEU A 52 -2.932 -1.496 -0.447 1.00 0.48 C ATOM 750 O LEU A 52 -2.433 -1.127 0.614 1.00 0.50 O ATOM 751 CB LEU A 52 -1.723 -3.076 -2.067 1.00 0.76 C ATOM 752 CG LEU A 52 -0.266 -3.307 -1.623 1.00 0.60 C ATOM 753 CD1 LEU A 52 0.214 -2.291 -0.593 1.00 0.78 C ATOM 754 CD2 LEU A 52 -0.060 -4.702 -1.035 1.00 1.18 C ATOM 0 H LEU A 52 -4.094 -3.583 -2.422 1.00 0.51 H new ATOM 0 HA LEU A 52 -2.421 -3.517 -0.069 1.00 0.54 H new ATOM 0 HB2 LEU A 52 -2.018 -3.900 -2.717 1.00 0.76 H new ATOM 0 HB3 LEU A 52 -1.758 -2.167 -2.668 1.00 0.76 H new ATOM 0 HG LEU A 52 0.320 -3.193 -2.535 1.00 0.60 H new ATOM 0 HD11 LEU A 52 1.247 -2.508 -0.322 1.00 0.78 H new ATOM 0 HD12 LEU A 52 0.153 -1.288 -1.016 1.00 0.78 H new ATOM 0 HD13 LEU A 52 -0.415 -2.349 0.296 1.00 0.78 H new ATOM 0 HD21 LEU A 52 0.981 -4.821 -0.736 1.00 1.18 H new ATOM 0 HD22 LEU A 52 -0.704 -4.829 -0.165 1.00 1.18 H new ATOM 0 HD23 LEU A 52 -0.310 -5.453 -1.784 1.00 1.18 H new ATOM 766 N ILE A 53 -3.697 -0.676 -1.174 1.00 0.53 N ATOM 767 CA ILE A 53 -4.081 0.688 -0.762 1.00 0.65 C ATOM 768 C ILE A 53 -4.817 0.647 0.591 1.00 0.58 C ATOM 769 O ILE A 53 -4.502 1.432 1.494 1.00 0.71 O ATOM 770 CB ILE A 53 -4.927 1.341 -1.878 1.00 0.77 C ATOM 771 CG1 ILE A 53 -4.026 1.626 -3.104 1.00 0.93 C ATOM 772 CG2 ILE A 53 -5.611 2.644 -1.427 1.00 0.95 C ATOM 773 CD1 ILE A 53 -4.841 1.840 -4.380 1.00 1.01 C ATOM 0 H ILE A 53 -4.076 -0.941 -2.083 1.00 0.53 H new ATOM 0 HA ILE A 53 -3.192 1.302 -0.619 1.00 0.65 H new ATOM 0 HB ILE A 53 -5.719 0.638 -2.136 1.00 0.77 H new ATOM 0 HG12 ILE A 53 -3.419 2.510 -2.909 1.00 0.93 H new ATOM 0 HG13 ILE A 53 -3.338 0.793 -3.249 1.00 0.93 H new ATOM 0 HG21 ILE A 53 -6.190 3.056 -2.253 1.00 0.95 H new ATOM 0 HG22 ILE A 53 -6.274 2.435 -0.588 1.00 0.95 H new ATOM 0 HG23 ILE A 53 -4.854 3.365 -1.120 1.00 0.95 H new ATOM 0 HD11 ILE A 53 -4.167 2.037 -5.214 1.00 1.01 H new ATOM 0 HD12 ILE A 53 -5.428 0.946 -4.591 1.00 1.01 H new ATOM 0 HD13 ILE A 53 -5.510 2.690 -4.246 1.00 1.01 H new ATOM 785 N GLU A 54 -5.730 -0.321 0.743 1.00 0.48 N ATOM 786 CA GLU A 54 -6.453 -0.611 1.989 1.00 0.54 C ATOM 787 C GLU A 54 -5.510 -1.070 3.120 1.00 0.51 C ATOM 788 O GLU A 54 -5.573 -0.565 4.240 1.00 0.58 O ATOM 789 CB GLU A 54 -7.545 -1.654 1.692 1.00 0.61 C ATOM 790 CG GLU A 54 -8.531 -1.848 2.852 1.00 0.81 C ATOM 791 CD GLU A 54 -9.791 -2.586 2.384 1.00 1.29 C ATOM 792 OE1 GLU A 54 -10.543 -2.028 1.545 1.00 2.82 O ATOM 793 OE2 GLU A 54 -10.048 -3.731 2.839 1.00 1.50 O ATOM 0 H GLU A 54 -5.994 -0.943 -0.021 1.00 0.48 H new ATOM 0 HA GLU A 54 -6.917 0.306 2.352 1.00 0.54 H new ATOM 0 HB2 GLU A 54 -8.097 -1.349 0.803 1.00 0.61 H new ATOM 0 HB3 GLU A 54 -7.073 -2.609 1.462 1.00 0.61 H new ATOM 0 HG2 GLU A 54 -8.051 -2.412 3.652 1.00 0.81 H new ATOM 0 HG3 GLU A 54 -8.806 -0.878 3.266 1.00 0.81 H new ATOM 800 N ALA A 55 -4.574 -1.974 2.826 1.00 0.43 N ATOM 801 CA ALA A 55 -3.560 -2.422 3.782 1.00 0.47 C ATOM 802 C ALA A 55 -2.654 -1.280 4.267 1.00 0.53 C ATOM 803 O ALA A 55 -2.331 -1.229 5.452 1.00 0.57 O ATOM 804 CB ALA A 55 -2.731 -3.541 3.145 1.00 0.50 C ATOM 0 H ALA A 55 -4.498 -2.419 1.911 1.00 0.43 H new ATOM 0 HA ALA A 55 -4.075 -2.796 4.667 1.00 0.47 H new ATOM 0 HB1 ALA A 55 -1.973 -3.880 3.852 1.00 0.50 H new ATOM 0 HB2 ALA A 55 -3.384 -4.375 2.885 1.00 0.50 H new ATOM 0 HB3 ALA A 55 -2.245 -3.166 2.244 1.00 0.50 H new ATOM 810 N HIS A 56 -2.272 -0.348 3.390 1.00 0.59 N ATOM 811 CA HIS A 56 -1.444 0.810 3.731 1.00 0.69 C ATOM 812 C HIS A 56 -2.193 1.844 4.592 1.00 0.73 C ATOM 813 O HIS A 56 -1.668 2.270 5.625 1.00 0.77 O ATOM 814 CB HIS A 56 -0.917 1.416 2.426 1.00 0.75 C ATOM 815 CG HIS A 56 -0.206 2.734 2.600 1.00 1.02 C ATOM 816 ND1 HIS A 56 -0.640 3.946 2.120 1.00 1.36 N ATOM 817 CD2 HIS A 56 0.993 2.954 3.222 1.00 1.82 C ATOM 818 CE1 HIS A 56 0.288 4.870 2.401 1.00 2.10 C ATOM 819 NE2 HIS A 56 1.300 4.316 3.093 1.00 2.47 N ATOM 0 H HIS A 56 -2.535 -0.378 2.405 1.00 0.59 H new ATOM 0 HA HIS A 56 -0.609 0.485 4.351 1.00 0.69 H new ATOM 0 HB2 HIS A 56 -0.234 0.706 1.959 1.00 0.75 H new ATOM 0 HB3 HIS A 56 -1.752 1.554 1.739 1.00 0.75 H new ATOM 0 HD2 HIS A 56 1.596 2.211 3.723 1.00 1.82 H new ATOM 0 HE1 HIS A 56 0.232 5.910 2.114 1.00 2.10 H new ATOM 0 HE2 HIS A 56 2.127 4.793 3.453 1.00 2.47 H new ATOM 827 N LYS A 57 -3.439 2.202 4.243 1.00 0.77 N ATOM 828 CA LYS A 57 -4.227 3.131 5.083 1.00 0.86 C ATOM 829 C LYS A 57 -4.519 2.545 6.470 1.00 0.84 C ATOM 830 O LYS A 57 -4.399 3.251 7.468 1.00 0.93 O ATOM 831 CB LYS A 57 -5.476 3.636 4.339 1.00 0.91 C ATOM 832 CG LYS A 57 -6.553 2.574 4.087 1.00 0.85 C ATOM 833 CD LYS A 57 -7.665 3.027 3.128 1.00 1.24 C ATOM 834 CE LYS A 57 -8.454 4.229 3.652 1.00 2.25 C ATOM 835 NZ LYS A 57 -9.596 4.552 2.769 1.00 2.19 N ATOM 0 H LYS A 57 -3.918 1.873 3.405 1.00 0.77 H new ATOM 0 HA LYS A 57 -3.618 4.015 5.273 1.00 0.86 H new ATOM 0 HB2 LYS A 57 -5.918 4.451 4.913 1.00 0.91 H new ATOM 0 HB3 LYS A 57 -5.166 4.052 3.380 1.00 0.91 H new ATOM 0 HG2 LYS A 57 -6.079 1.680 3.681 1.00 0.85 H new ATOM 0 HG3 LYS A 57 -7.001 2.293 5.040 1.00 0.85 H new ATOM 0 HD2 LYS A 57 -7.224 3.281 2.164 1.00 1.24 H new ATOM 0 HD3 LYS A 57 -8.350 2.197 2.957 1.00 1.24 H new ATOM 0 HE2 LYS A 57 -8.818 4.017 4.657 1.00 2.25 H new ATOM 0 HE3 LYS A 57 -7.795 5.094 3.728 1.00 2.25 H new ATOM 0 HZ1 LYS A 57 -10.110 5.371 3.152 1.00 2.19 H new ATOM 0 HZ2 LYS A 57 -9.245 4.778 1.816 1.00 2.19 H new ATOM 0 HZ3 LYS A 57 -10.237 3.734 2.717 1.00 2.19 H new ATOM 849 N GLU A 58 -4.777 1.239 6.546 1.00 0.77 N ATOM 850 CA GLU A 58 -4.877 0.495 7.816 1.00 0.83 C ATOM 851 C GLU A 58 -3.528 0.410 8.568 1.00 0.89 C ATOM 852 O GLU A 58 -3.486 0.489 9.801 1.00 0.96 O ATOM 853 CB GLU A 58 -5.441 -0.910 7.531 1.00 0.92 C ATOM 854 CG GLU A 58 -6.921 -0.859 7.107 1.00 0.98 C ATOM 855 CD GLU A 58 -7.512 -2.198 6.619 1.00 1.32 C ATOM 856 OE1 GLU A 58 -6.787 -3.205 6.410 1.00 2.39 O ATOM 857 OE2 GLU A 58 -8.757 -2.266 6.463 1.00 1.92 O ATOM 0 H GLU A 58 -4.925 0.656 5.722 1.00 0.77 H new ATOM 0 HA GLU A 58 -5.553 1.040 8.475 1.00 0.83 H new ATOM 0 HB2 GLU A 58 -4.854 -1.384 6.744 1.00 0.92 H new ATOM 0 HB3 GLU A 58 -5.340 -1.530 8.422 1.00 0.92 H new ATOM 0 HG2 GLU A 58 -7.512 -0.506 7.952 1.00 0.98 H new ATOM 0 HG3 GLU A 58 -7.029 -0.121 6.312 1.00 0.98 H new ATOM 864 N SER A 59 -2.406 0.288 7.847 1.00 0.93 N ATOM 865 CA SER A 59 -1.046 0.237 8.408 1.00 1.02 C ATOM 866 C SER A 59 -0.650 1.535 9.103 1.00 1.08 C ATOM 867 O SER A 59 -0.029 1.483 10.162 1.00 1.30 O ATOM 868 CB SER A 59 -0.032 -0.089 7.305 1.00 1.13 C ATOM 869 OG SER A 59 1.280 -0.259 7.809 1.00 1.82 O ATOM 0 H SER A 59 -2.417 0.220 6.829 1.00 0.93 H new ATOM 0 HA SER A 59 -1.043 -0.550 9.162 1.00 1.02 H new ATOM 0 HB2 SER A 59 -0.341 -0.998 6.789 1.00 1.13 H new ATOM 0 HB3 SER A 59 -0.033 0.712 6.566 1.00 1.13 H new ATOM 0 HG SER A 59 1.916 -0.288 7.064 1.00 1.82 H new ATOM 875 N MET A 60 -1.040 2.697 8.566 1.00 1.00 N ATOM 876 CA MET A 60 -0.809 3.974 9.258 1.00 1.10 C ATOM 877 C MET A 60 -1.924 4.354 10.249 1.00 1.12 C ATOM 878 O MET A 60 -1.620 5.000 11.254 1.00 1.20 O ATOM 879 CB MET A 60 -0.456 5.095 8.272 1.00 1.33 C ATOM 880 CG MET A 60 1.001 5.006 7.801 1.00 1.65 C ATOM 881 SD MET A 60 1.400 3.620 6.696 1.00 2.24 S ATOM 882 CE MET A 60 3.183 3.871 6.501 1.00 2.20 C ATOM 0 H MET A 60 -1.512 2.782 7.666 1.00 1.00 H new ATOM 0 HA MET A 60 0.067 3.827 9.890 1.00 1.10 H new ATOM 0 HB2 MET A 60 -1.120 5.042 7.409 1.00 1.33 H new ATOM 0 HB3 MET A 60 -0.626 6.062 8.746 1.00 1.33 H new ATOM 0 HG2 MET A 60 1.254 5.935 7.291 1.00 1.65 H new ATOM 0 HG3 MET A 60 1.642 4.940 8.680 1.00 1.65 H new ATOM 0 HE1 MET A 60 3.590 3.100 5.847 1.00 2.20 H new ATOM 0 HE2 MET A 60 3.367 4.852 6.063 1.00 2.20 H new ATOM 0 HE3 MET A 60 3.667 3.812 7.476 1.00 2.20 H new ATOM 892 N ARG A 61 -3.181 3.900 10.072 1.00 1.11 N ATOM 893 CA ARG A 61 -4.200 3.973 11.140 1.00 1.18 C ATOM 894 C ARG A 61 -3.762 3.247 12.419 1.00 1.11 C ATOM 895 O ARG A 61 -4.023 3.747 13.514 1.00 1.19 O ATOM 896 CB ARG A 61 -5.519 3.381 10.620 1.00 1.19 C ATOM 897 CG ARG A 61 -6.696 3.599 11.589 1.00 1.35 C ATOM 898 CD ARG A 61 -7.965 2.873 11.131 1.00 1.99 C ATOM 899 NE ARG A 61 -7.804 1.412 11.205 1.00 2.10 N ATOM 900 CZ ARG A 61 -8.500 0.505 10.497 1.00 3.35 C ATOM 901 NH1 ARG A 61 -9.445 0.872 9.616 1.00 4.77 N ATOM 902 NH2 ARG A 61 -8.239 -0.796 10.677 1.00 4.18 N ATOM 0 H ARG A 61 -3.514 3.481 9.204 1.00 1.11 H new ATOM 0 HA ARG A 61 -4.335 5.022 11.403 1.00 1.18 H new ATOM 0 HB2 ARG A 61 -5.759 3.832 9.657 1.00 1.19 H new ATOM 0 HB3 ARG A 61 -5.389 2.312 10.448 1.00 1.19 H new ATOM 0 HG2 ARG A 61 -6.417 3.247 12.582 1.00 1.35 H new ATOM 0 HG3 ARG A 61 -6.901 4.666 11.675 1.00 1.35 H new ATOM 0 HD2 ARG A 61 -8.806 3.180 11.753 1.00 1.99 H new ATOM 0 HD3 ARG A 61 -8.203 3.163 10.108 1.00 1.99 H new ATOM 0 HE ARG A 61 -7.101 1.055 11.852 1.00 2.10 H new ATOM 0 HH11 ARG A 61 -9.650 1.860 9.470 1.00 4.77 H new ATOM 0 HH12 ARG A 61 -9.957 0.162 9.093 1.00 4.77 H new ATOM 0 HH21 ARG A 61 -7.522 -1.085 11.343 1.00 4.18 H new ATOM 0 HH22 ARG A 61 -8.757 -1.498 10.149 1.00 4.18 H new ATOM 916 N ALA A 62 -3.032 2.135 12.307 1.00 0.99 N ATOM 917 CA ALA A 62 -2.434 1.457 13.466 1.00 0.95 C ATOM 918 C ALA A 62 -1.432 2.331 14.261 1.00 0.94 C ATOM 919 O ALA A 62 -1.279 2.137 15.474 1.00 0.97 O ATOM 920 CB ALA A 62 -1.781 0.157 12.988 1.00 1.05 C ATOM 0 H ALA A 62 -2.838 1.679 11.416 1.00 0.99 H new ATOM 0 HA ALA A 62 -3.236 1.245 14.173 1.00 0.95 H new ATOM 0 HB1 ALA A 62 -1.332 -0.358 13.837 1.00 1.05 H new ATOM 0 HB2 ALA A 62 -2.536 -0.484 12.533 1.00 1.05 H new ATOM 0 HB3 ALA A 62 -1.009 0.386 12.253 1.00 1.05 H new ATOM 926 N LEU A 63 -0.804 3.334 13.627 1.00 1.05 N ATOM 927 CA LEU A 63 0.070 4.314 14.300 1.00 1.21 C ATOM 928 C LEU A 63 -0.708 5.522 14.850 1.00 1.39 C ATOM 929 O LEU A 63 -0.122 6.372 15.521 1.00 1.60 O ATOM 930 CB LEU A 63 1.196 4.771 13.346 1.00 1.29 C ATOM 931 CG LEU A 63 2.427 3.854 13.227 1.00 1.35 C ATOM 932 CD1 LEU A 63 3.228 3.766 14.527 1.00 1.66 C ATOM 933 CD2 LEU A 63 2.063 2.446 12.771 1.00 1.24 C ATOM 0 H LEU A 63 -0.888 3.491 12.623 1.00 1.05 H new ATOM 0 HA LEU A 63 0.514 3.813 15.161 1.00 1.21 H new ATOM 0 HB2 LEU A 63 0.768 4.894 12.351 1.00 1.29 H new ATOM 0 HB3 LEU A 63 1.536 5.754 13.670 1.00 1.29 H new ATOM 0 HG LEU A 63 3.051 4.322 12.465 1.00 1.35 H new ATOM 0 HD11 LEU A 63 4.084 3.106 14.383 1.00 1.66 H new ATOM 0 HD12 LEU A 63 3.579 4.760 14.806 1.00 1.66 H new ATOM 0 HD13 LEU A 63 2.593 3.370 15.319 1.00 1.66 H new ATOM 0 HD21 LEU A 63 2.967 1.840 12.703 1.00 1.24 H new ATOM 0 HD22 LEU A 63 1.378 1.996 13.490 1.00 1.24 H new ATOM 0 HD23 LEU A 63 1.584 2.493 11.793 1.00 1.24 H new ATOM 945 N GLY A 64 -2.012 5.610 14.572 1.00 1.38 N ATOM 946 CA GLY A 64 -2.894 6.692 15.010 1.00 1.61 C ATOM 947 C GLY A 64 -2.685 8.024 14.274 1.00 1.80 C ATOM 948 O GLY A 64 -3.114 9.061 14.788 1.00 2.12 O ATOM 0 H GLY A 64 -2.498 4.905 14.017 1.00 1.38 H new ATOM 0 HA2 GLY A 64 -3.929 6.376 14.876 1.00 1.61 H new ATOM 0 HA3 GLY A 64 -2.746 6.855 16.078 1.00 1.61 H new ATOM 952 N PHE A 65 -2.028 8.019 13.103 1.00 1.71 N ATOM 953 CA PHE A 65 -1.791 9.215 12.272 1.00 1.91 C ATOM 954 C PHE A 65 -2.242 9.081 10.802 1.00 1.89 C ATOM 955 O PHE A 65 -1.665 9.687 9.891 1.00 2.10 O ATOM 956 CB PHE A 65 -0.356 9.738 12.467 1.00 2.02 C ATOM 957 CG PHE A 65 0.829 8.797 12.263 1.00 1.93 C ATOM 958 CD1 PHE A 65 0.978 8.005 11.102 1.00 2.22 C ATOM 959 CD2 PHE A 65 1.867 8.805 13.219 1.00 2.51 C ATOM 960 CE1 PHE A 65 2.150 7.254 10.901 1.00 2.19 C ATOM 961 CE2 PHE A 65 3.038 8.054 13.015 1.00 2.59 C ATOM 962 CZ PHE A 65 3.182 7.280 11.853 1.00 2.00 C ATOM 0 H PHE A 65 -1.638 7.168 12.698 1.00 1.71 H new ATOM 0 HA PHE A 65 -2.460 9.994 12.639 1.00 1.91 H new ATOM 0 HB2 PHE A 65 -0.222 10.581 11.789 1.00 2.02 H new ATOM 0 HB3 PHE A 65 -0.288 10.131 13.481 1.00 2.02 H new ATOM 0 HD1 PHE A 65 0.188 7.976 10.366 1.00 2.22 H new ATOM 0 HD2 PHE A 65 1.761 9.395 14.118 1.00 2.51 H new ATOM 0 HE1 PHE A 65 2.257 6.654 10.009 1.00 2.19 H new ATOM 0 HE2 PHE A 65 3.827 8.073 13.752 1.00 2.59 H new ATOM 0 HZ PHE A 65 4.083 6.707 11.692 1.00 2.00 H new ATOM 972 N LYS A 66 -3.294 8.287 10.568 1.00 1.72 N ATOM 973 CA LYS A 66 -3.993 8.155 9.274 1.00 1.62 C ATOM 974 C LYS A 66 -5.450 7.724 9.495 1.00 1.94 C ATOM 975 O LYS A 66 -5.725 6.921 10.385 1.00 3.60 O ATOM 976 CB LYS A 66 -3.220 7.162 8.388 1.00 1.67 C ATOM 977 CG LYS A 66 -3.678 7.047 6.923 1.00 1.78 C ATOM 978 CD LYS A 66 -3.198 8.222 6.054 1.00 1.93 C ATOM 979 CE LYS A 66 -3.875 8.187 4.675 1.00 2.28 C ATOM 980 NZ LYS A 66 -3.460 9.331 3.829 1.00 2.40 N ATOM 0 H LYS A 66 -3.699 7.697 11.295 1.00 1.72 H new ATOM 0 HA LYS A 66 -4.024 9.117 8.763 1.00 1.62 H new ATOM 0 HB2 LYS A 66 -2.168 7.446 8.395 1.00 1.67 H new ATOM 0 HB3 LYS A 66 -3.286 6.174 8.845 1.00 1.67 H new ATOM 0 HG2 LYS A 66 -3.304 6.114 6.502 1.00 1.78 H new ATOM 0 HG3 LYS A 66 -4.766 6.998 6.890 1.00 1.78 H new ATOM 0 HD2 LYS A 66 -3.423 9.165 6.552 1.00 1.93 H new ATOM 0 HD3 LYS A 66 -2.116 8.175 5.935 1.00 1.93 H new ATOM 0 HE2 LYS A 66 -3.626 7.253 4.171 1.00 2.28 H new ATOM 0 HE3 LYS A 66 -4.958 8.202 4.801 1.00 2.28 H new ATOM 0 HZ1 LYS A 66 -3.938 9.272 2.907 1.00 2.40 H new ATOM 0 HZ2 LYS A 66 -3.721 10.222 4.298 1.00 2.40 H new ATOM 0 HZ3 LYS A 66 -2.430 9.303 3.688 1.00 2.40 H new ATOM 994 N ILE A 67 -6.363 8.247 8.674 1.00 2.25 N ATOM 995 CA ILE A 67 -7.835 8.054 8.688 1.00 2.35 C ATOM 996 C ILE A 67 -8.473 8.069 10.089 1.00 2.48 C ATOM 997 O ILE A 67 -8.098 8.944 10.907 1.00 2.95 O ATOM 998 CB ILE A 67 -8.246 6.860 7.787 1.00 2.45 C ATOM 999 CG1 ILE A 67 -7.585 5.532 8.212 1.00 2.09 C ATOM 1000 CG2 ILE A 67 -7.942 7.216 6.320 1.00 2.86 C ATOM 1001 CD1 ILE A 67 -8.125 4.295 7.486 1.00 2.18 C ATOM 1002 OXT ILE A 67 -9.434 7.307 10.348 1.00 3.00 O ATOM 0 H ILE A 67 -6.080 8.869 7.916 1.00 2.25 H new ATOM 0 HA ILE A 67 -8.275 8.943 8.237 1.00 2.35 H new ATOM 0 HB ILE A 67 -9.317 6.691 7.903 1.00 2.45 H new ATOM 0 HG12 ILE A 67 -6.512 5.602 8.036 1.00 2.09 H new ATOM 0 HG13 ILE A 67 -7.724 5.398 9.285 1.00 2.09 H new ATOM 0 HG21 ILE A 67 -8.227 6.383 5.677 1.00 2.86 H new ATOM 0 HG22 ILE A 67 -8.507 8.104 6.036 1.00 2.86 H new ATOM 0 HG23 ILE A 67 -6.876 7.413 6.207 1.00 2.86 H new ATOM 0 HD11 ILE A 67 -7.606 3.407 7.845 1.00 2.18 H new ATOM 0 HD12 ILE A 67 -9.193 4.195 7.682 1.00 2.18 H new ATOM 0 HD13 ILE A 67 -7.961 4.402 6.414 1.00 2.18 H new TER 1014 ILE A 67