USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 437 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 32 THR OG1 : rot 0:sc= 0.902 USER MOD Set 1.2: A 36 CYS SG : rot 126:sc= 1.31 USER MOD Set 2.1: A 27 HIS : no HD1:sc= 0.293 K(o=0.63,f=-0.6) USER MOD Set 2.2: A 61 THR OG1 : rot -121:sc= 0.339 USER MOD Single : A 25 SER OG : rot 37:sc= 0.0818 USER MOD Single : A 31 MET CE :methyl -144:sc= -0.176 (180deg=-1.67) USER MOD Single : A 33 CYS SG : rot 180:sc= 0.521 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -124:sc= -0.0514 (180deg=-1.05) USER MOD Single : A 46 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0748) USER MOD Single : A 47 THR OG1 : rot 95:sc= 1.22 USER MOD Single : A 54 HIS : no HD1:sc= 0.154 K(o=0.15,f=-0.61) USER MOD Single : A 59 SER OG : rot 84:sc= 0.0909 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.0418 K(o=-0.042,f=-1.3) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 165:sc= -0.206 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 4.134 8.324 11.661 1.00 0.00 N ATOM 2 CA ALA A 22 5.012 8.067 10.499 1.00 0.00 C ATOM 3 C ALA A 22 4.305 7.139 9.493 1.00 0.00 C ATOM 4 O ALA A 22 3.842 6.048 9.863 1.00 0.00 O ATOM 5 CB ALA A 22 6.355 7.475 10.962 1.00 0.00 C ATOM 0 HA ALA A 22 5.221 9.011 9.996 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.990 7.291 10.095 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.850 8.177 11.632 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.177 6.536 11.487 1.00 0.00 H new ATOM 11 N GLY A 23 4.217 7.589 8.226 1.00 0.00 N ATOM 12 CA GLY A 23 3.548 6.837 7.159 1.00 0.00 C ATOM 13 C GLY A 23 4.528 6.360 6.094 1.00 0.00 C ATOM 14 O GLY A 23 5.241 7.178 5.497 1.00 0.00 O ATOM 0 H GLY A 23 4.607 8.480 7.920 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.034 5.978 7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.787 7.465 6.696 1.00 0.00 H new ATOM 18 N LEU A 24 4.553 5.040 5.846 1.00 0.00 N ATOM 19 CA LEU A 24 5.466 4.405 4.882 1.00 0.00 C ATOM 20 C LEU A 24 4.923 4.569 3.450 1.00 0.00 C ATOM 21 O LEU A 24 3.924 3.944 3.082 1.00 0.00 O ATOM 22 CB LEU A 24 5.611 2.905 5.230 1.00 0.00 C ATOM 23 CG LEU A 24 6.162 2.575 6.648 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.949 1.088 6.993 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.652 2.968 6.769 1.00 0.00 C ATOM 0 H LEU A 24 3.934 4.378 6.314 1.00 0.00 H new ATOM 0 HA LEU A 24 6.443 4.885 4.937 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.634 2.434 5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.268 2.445 4.492 1.00 0.00 H new ATOM 0 HG LEU A 24 5.601 3.167 7.371 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.343 0.885 7.989 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.884 0.858 6.971 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.469 0.467 6.264 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.012 2.727 7.769 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.235 2.417 6.031 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.762 4.038 6.592 1.00 0.00 H new ATOM 37 N SER A 25 5.587 5.419 2.660 1.00 0.00 N ATOM 38 CA SER A 25 5.191 5.724 1.279 1.00 0.00 C ATOM 39 C SER A 25 5.836 4.727 0.284 1.00 0.00 C ATOM 40 O SER A 25 7.065 4.571 0.269 1.00 0.00 O ATOM 41 CB SER A 25 5.602 7.178 0.963 1.00 0.00 C ATOM 42 OG SER A 25 6.961 7.420 1.303 1.00 0.00 O ATOM 0 H SER A 25 6.422 5.920 2.963 1.00 0.00 H new ATOM 0 HA SER A 25 4.111 5.621 1.173 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.450 7.378 -0.098 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.960 7.866 1.513 1.00 0.00 H new ATOM 0 HG SER A 25 7.494 6.621 1.108 1.00 0.00 H new ATOM 48 N PHE A 26 4.999 4.049 -0.532 1.00 0.00 N ATOM 49 CA PHE A 26 5.453 3.055 -1.537 1.00 0.00 C ATOM 50 C PHE A 26 4.997 3.470 -2.945 1.00 0.00 C ATOM 51 O PHE A 26 3.797 3.469 -3.237 1.00 0.00 O ATOM 52 CB PHE A 26 4.910 1.637 -1.202 1.00 0.00 C ATOM 53 CG PHE A 26 5.430 1.070 0.120 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.678 0.444 0.191 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.677 1.166 1.290 1.00 0.00 C ATOM 56 CE1 PHE A 26 7.152 -0.061 1.387 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.155 0.660 2.481 1.00 0.00 C ATOM 58 CZ PHE A 26 6.387 0.044 2.531 1.00 0.00 C ATOM 0 H PHE A 26 3.987 4.174 -0.514 1.00 0.00 H new ATOM 0 HA PHE A 26 6.542 3.023 -1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.821 1.675 -1.166 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.179 0.956 -2.009 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.280 0.354 -0.701 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.708 1.642 1.263 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.120 -0.537 1.426 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.561 0.747 3.379 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.754 -0.356 3.465 1.00 0.00 H new ATOM 68 N HIS A 27 5.959 3.824 -3.814 1.00 0.00 N ATOM 69 CA HIS A 27 5.687 4.204 -5.214 1.00 0.00 C ATOM 70 C HIS A 27 5.575 2.949 -6.091 1.00 0.00 C ATOM 71 O HIS A 27 6.583 2.303 -6.396 1.00 0.00 O ATOM 72 CB HIS A 27 6.794 5.147 -5.756 1.00 0.00 C ATOM 73 CG HIS A 27 6.790 6.516 -5.129 1.00 0.00 C ATOM 74 ND1 HIS A 27 7.236 6.764 -3.849 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.359 7.710 -5.607 1.00 0.00 C ATOM 76 CE1 HIS A 27 7.076 8.043 -3.571 1.00 0.00 C ATOM 77 NE2 HIS A 27 6.551 8.637 -4.620 1.00 0.00 N ATOM 0 H HIS A 27 6.948 3.855 -3.567 1.00 0.00 H new ATOM 0 HA HIS A 27 4.739 4.741 -5.246 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.766 4.684 -5.588 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.673 5.252 -6.834 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.942 7.894 -6.586 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.333 8.522 -2.638 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.324 9.629 -4.687 1.00 0.00 H new ATOM 86 N VAL A 28 4.333 2.594 -6.453 1.00 0.00 N ATOM 87 CA VAL A 28 4.045 1.490 -7.375 1.00 0.00 C ATOM 88 C VAL A 28 4.008 2.030 -8.813 1.00 0.00 C ATOM 89 O VAL A 28 3.302 3.004 -9.097 1.00 0.00 O ATOM 90 CB VAL A 28 2.683 0.801 -7.021 1.00 0.00 C ATOM 91 CG1 VAL A 28 2.340 -0.341 -8.004 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.676 0.296 -5.563 1.00 0.00 C ATOM 0 H VAL A 28 3.497 3.069 -6.111 1.00 0.00 H new ATOM 0 HA VAL A 28 4.831 0.741 -7.283 1.00 0.00 H new ATOM 0 HB VAL A 28 1.906 1.559 -7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.388 -0.791 -7.721 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.266 0.059 -9.015 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.123 -1.098 -7.970 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.718 -0.177 -5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.478 -0.429 -5.425 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.826 1.137 -4.886 1.00 0.00 H new ATOM 102 N GLU A 29 4.769 1.384 -9.704 1.00 0.00 N ATOM 103 CA GLU A 29 4.908 1.801 -11.113 1.00 0.00 C ATOM 104 C GLU A 29 3.573 1.696 -11.891 1.00 0.00 C ATOM 105 O GLU A 29 3.233 2.579 -12.683 1.00 0.00 O ATOM 106 CB GLU A 29 6.000 0.939 -11.813 1.00 0.00 C ATOM 107 CG GLU A 29 5.784 -0.592 -11.690 1.00 0.00 C ATOM 108 CD GLU A 29 6.711 -1.423 -12.584 1.00 0.00 C ATOM 109 OE1 GLU A 29 7.943 -1.347 -12.409 1.00 0.00 O ATOM 110 OE2 GLU A 29 6.217 -2.159 -13.468 1.00 0.00 O ATOM 0 H GLU A 29 5.311 0.552 -9.471 1.00 0.00 H new ATOM 0 HA GLU A 29 5.204 2.850 -11.116 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.034 1.205 -12.869 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.972 1.192 -11.389 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.935 -0.888 -10.652 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.749 -0.824 -11.941 1.00 0.00 H new ATOM 117 N ASP A 30 2.821 0.626 -11.621 1.00 0.00 N ATOM 118 CA ASP A 30 1.678 0.198 -12.456 1.00 0.00 C ATOM 119 C ASP A 30 0.315 0.520 -11.830 1.00 0.00 C ATOM 120 O ASP A 30 -0.714 0.299 -12.485 1.00 0.00 O ATOM 121 CB ASP A 30 1.786 -1.326 -12.713 1.00 0.00 C ATOM 122 CG ASP A 30 1.749 -2.153 -11.410 1.00 0.00 C ATOM 123 OD1 ASP A 30 2.804 -2.297 -10.764 1.00 0.00 O ATOM 124 OD2 ASP A 30 0.666 -2.656 -11.027 1.00 0.00 O ATOM 0 H ASP A 30 2.983 0.024 -10.814 1.00 0.00 H new ATOM 0 HA ASP A 30 1.731 0.758 -13.389 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.968 -1.640 -13.361 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.714 -1.536 -13.246 1.00 0.00 H new ATOM 129 N MET A 31 0.292 1.015 -10.571 1.00 0.00 N ATOM 130 CA MET A 31 -0.979 1.235 -9.845 1.00 0.00 C ATOM 131 C MET A 31 -1.829 2.331 -10.520 1.00 0.00 C ATOM 132 O MET A 31 -1.323 3.394 -10.901 1.00 0.00 O ATOM 133 CB MET A 31 -0.763 1.588 -8.345 1.00 0.00 C ATOM 134 CG MET A 31 -0.087 2.944 -8.067 1.00 0.00 C ATOM 135 SD MET A 31 -0.201 3.449 -6.335 1.00 0.00 S ATOM 136 CE MET A 31 -1.944 3.851 -6.204 1.00 0.00 C ATOM 0 H MET A 31 1.128 1.267 -10.043 1.00 0.00 H new ATOM 0 HA MET A 31 -1.515 0.287 -9.888 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.732 1.577 -7.845 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.160 0.802 -7.889 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.963 2.886 -8.354 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.547 3.708 -8.693 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.072 4.703 -5.536 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.335 4.101 -7.190 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.486 2.993 -5.806 1.00 0.00 H new ATOM 146 N THR A 32 -3.116 2.032 -10.689 1.00 0.00 N ATOM 147 CA THR A 32 -4.127 2.992 -11.148 1.00 0.00 C ATOM 148 C THR A 32 -5.034 3.361 -9.950 1.00 0.00 C ATOM 149 O THR A 32 -5.046 2.641 -8.939 1.00 0.00 O ATOM 150 CB THR A 32 -4.943 2.396 -12.342 1.00 0.00 C ATOM 151 OG1 THR A 32 -5.583 1.180 -11.937 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.051 2.105 -13.566 1.00 0.00 C ATOM 0 H THR A 32 -3.495 1.102 -10.509 1.00 0.00 H new ATOM 0 HA THR A 32 -3.649 3.900 -11.517 1.00 0.00 H new ATOM 0 HB THR A 32 -5.685 3.141 -12.629 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.366 0.993 -11.000 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.660 1.692 -14.370 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.583 3.030 -13.903 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.279 1.387 -13.291 1.00 0.00 H new ATOM 160 N CYS A 33 -5.768 4.489 -10.055 1.00 0.00 N ATOM 161 CA CYS A 33 -6.444 5.114 -8.903 1.00 0.00 C ATOM 162 C CYS A 33 -7.730 4.358 -8.435 1.00 0.00 C ATOM 163 O CYS A 33 -7.633 3.226 -7.962 1.00 0.00 O ATOM 164 CB CYS A 33 -6.700 6.611 -9.206 1.00 0.00 C ATOM 165 SG CYS A 33 -7.664 6.923 -10.704 1.00 0.00 S ATOM 0 H CYS A 33 -5.907 4.987 -10.934 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.774 5.039 -8.046 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.219 7.056 -8.357 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.740 7.119 -9.295 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.820 8.204 -10.860 1.00 0.00 H new ATOM 171 N GLY A 34 -8.928 4.937 -8.661 1.00 0.00 N ATOM 172 CA GLY A 34 -10.124 4.645 -7.843 1.00 0.00 C ATOM 173 C GLY A 34 -10.836 3.318 -8.088 1.00 0.00 C ATOM 174 O GLY A 34 -11.908 3.091 -7.511 1.00 0.00 O ATOM 0 H GLY A 34 -9.093 5.613 -9.407 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.831 4.681 -6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.844 5.448 -8.001 1.00 0.00 H new ATOM 178 N HIS A 35 -10.281 2.453 -8.947 1.00 0.00 N ATOM 179 CA HIS A 35 -10.832 1.092 -9.186 1.00 0.00 C ATOM 180 C HIS A 35 -9.891 0.017 -8.604 1.00 0.00 C ATOM 181 O HIS A 35 -10.343 -1.048 -8.162 1.00 0.00 O ATOM 182 CB HIS A 35 -11.062 0.858 -10.696 1.00 0.00 C ATOM 183 CG HIS A 35 -12.045 1.814 -11.313 1.00 0.00 C ATOM 184 ND1 HIS A 35 -11.672 2.907 -12.066 1.00 0.00 N ATOM 185 CD2 HIS A 35 -13.400 1.837 -11.278 1.00 0.00 C ATOM 186 CE1 HIS A 35 -12.748 3.555 -12.461 1.00 0.00 C ATOM 187 NE2 HIS A 35 -13.806 2.928 -11.995 1.00 0.00 N ATOM 0 H HIS A 35 -9.447 2.663 -9.495 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.793 1.015 -8.678 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -10.109 0.944 -11.217 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -11.417 -0.162 -10.847 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -14.040 1.126 -10.777 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.760 4.450 -13.065 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -14.775 3.211 -12.145 1.00 0.00 H new ATOM 196 N CYS A 36 -8.581 0.317 -8.599 1.00 0.00 N ATOM 197 CA CYS A 36 -7.536 -0.593 -8.090 1.00 0.00 C ATOM 198 C CYS A 36 -7.071 -0.166 -6.685 1.00 0.00 C ATOM 199 O CYS A 36 -6.326 -0.902 -6.020 1.00 0.00 O ATOM 200 CB CYS A 36 -6.357 -0.610 -9.078 1.00 0.00 C ATOM 201 SG CYS A 36 -6.824 -1.155 -10.738 1.00 0.00 S ATOM 0 H CYS A 36 -8.214 1.202 -8.949 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.947 -1.599 -8.005 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.928 0.390 -9.139 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.578 -1.268 -8.693 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.462 -0.258 -11.607 1.00 0.00 H new ATOM 207 N ALA A 37 -7.531 1.028 -6.243 1.00 0.00 N ATOM 208 CA ALA A 37 -7.203 1.594 -4.928 1.00 0.00 C ATOM 209 C ALA A 37 -7.709 0.677 -3.813 1.00 0.00 C ATOM 210 O ALA A 37 -6.971 0.358 -2.893 1.00 0.00 O ATOM 211 CB ALA A 37 -7.790 3.010 -4.776 1.00 0.00 C ATOM 0 H ALA A 37 -8.144 1.624 -6.799 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.118 1.670 -4.849 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.533 3.407 -3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.379 3.659 -5.549 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.874 2.967 -4.878 1.00 0.00 H new ATOM 217 N GLY A 38 -8.967 0.229 -3.956 1.00 0.00 N ATOM 218 CA GLY A 38 -9.631 -0.625 -2.968 1.00 0.00 C ATOM 219 C GLY A 38 -8.999 -2.008 -2.823 1.00 0.00 C ATOM 220 O GLY A 38 -9.088 -2.622 -1.753 1.00 0.00 O ATOM 0 H GLY A 38 -9.550 0.451 -4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.614 -0.125 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.678 -0.742 -3.248 1.00 0.00 H new ATOM 224 N VAL A 39 -8.365 -2.496 -3.903 1.00 0.00 N ATOM 225 CA VAL A 39 -7.665 -3.798 -3.911 1.00 0.00 C ATOM 226 C VAL A 39 -6.372 -3.698 -3.087 1.00 0.00 C ATOM 227 O VAL A 39 -6.087 -4.562 -2.254 1.00 0.00 O ATOM 228 CB VAL A 39 -7.337 -4.264 -5.378 1.00 0.00 C ATOM 229 CG1 VAL A 39 -6.652 -5.654 -5.398 1.00 0.00 C ATOM 230 CG2 VAL A 39 -8.613 -4.254 -6.253 1.00 0.00 C ATOM 0 H VAL A 39 -8.322 -2.002 -4.795 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.325 -4.542 -3.464 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.629 -3.552 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.441 -5.941 -6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.719 -5.608 -4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -7.313 -6.392 -4.944 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.364 -4.579 -7.263 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -9.353 -4.931 -5.826 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -9.023 -3.244 -6.288 1.00 0.00 H new ATOM 240 N ILE A 40 -5.616 -2.616 -3.340 1.00 0.00 N ATOM 241 CA ILE A 40 -4.380 -2.290 -2.606 1.00 0.00 C ATOM 242 C ILE A 40 -4.672 -2.104 -1.105 1.00 0.00 C ATOM 243 O ILE A 40 -4.071 -2.771 -0.250 1.00 0.00 O ATOM 244 CB ILE A 40 -3.728 -0.976 -3.180 1.00 0.00 C ATOM 245 CG1 ILE A 40 -3.246 -1.178 -4.651 1.00 0.00 C ATOM 246 CG2 ILE A 40 -2.575 -0.479 -2.282 1.00 0.00 C ATOM 247 CD1 ILE A 40 -2.659 0.062 -5.316 1.00 0.00 C ATOM 0 H ILE A 40 -5.847 -1.937 -4.065 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.685 -3.120 -2.733 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.499 -0.205 -3.185 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.496 -1.969 -4.666 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.088 -1.527 -5.248 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -2.148 0.429 -2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.957 -0.267 -1.283 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.805 -1.248 -2.220 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.354 -0.181 -6.334 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.410 0.852 -5.341 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.793 0.403 -4.749 1.00 0.00 H new ATOM 259 N LYS A 41 -5.621 -1.190 -0.823 1.00 0.00 N ATOM 260 CA LYS A 41 -5.996 -0.799 0.541 1.00 0.00 C ATOM 261 C LYS A 41 -6.542 -1.995 1.321 1.00 0.00 C ATOM 262 O LYS A 41 -6.158 -2.206 2.459 1.00 0.00 O ATOM 263 CB LYS A 41 -7.038 0.354 0.514 1.00 0.00 C ATOM 264 CG LYS A 41 -6.521 1.674 -0.110 1.00 0.00 C ATOM 265 CD LYS A 41 -7.519 2.861 -0.007 1.00 0.00 C ATOM 266 CE LYS A 41 -8.901 2.586 -0.653 1.00 0.00 C ATOM 267 NZ LYS A 41 -9.837 1.857 0.251 1.00 0.00 N ATOM 0 H LYS A 41 -6.150 -0.701 -1.545 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.099 -0.442 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.914 0.022 -0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.367 0.554 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.589 1.954 0.381 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.288 1.500 -1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.665 3.109 1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.076 3.736 -0.482 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.353 3.534 -0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.760 2.005 -1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.164 0.987 -0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.346 1.612 1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -10.655 2.463 0.466 1.00 0.00 H new ATOM 281 N GLY A 42 -7.400 -2.789 0.656 1.00 0.00 N ATOM 282 CA GLY A 42 -8.015 -3.971 1.266 1.00 0.00 C ATOM 283 C GLY A 42 -6.985 -5.036 1.637 1.00 0.00 C ATOM 284 O GLY A 42 -7.042 -5.609 2.733 1.00 0.00 O ATOM 0 H GLY A 42 -7.682 -2.628 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.563 -3.672 2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.742 -4.397 0.574 1.00 0.00 H new ATOM 288 N ALA A 43 -6.017 -5.267 0.729 1.00 0.00 N ATOM 289 CA ALA A 43 -4.958 -6.267 0.928 1.00 0.00 C ATOM 290 C ALA A 43 -4.093 -5.912 2.152 1.00 0.00 C ATOM 291 O ALA A 43 -3.981 -6.704 3.090 1.00 0.00 O ATOM 292 CB ALA A 43 -4.087 -6.373 -0.338 1.00 0.00 C ATOM 0 H ALA A 43 -5.950 -4.767 -0.157 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.425 -7.234 1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.305 -7.116 -0.181 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.708 -6.672 -1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.631 -5.406 -0.548 1.00 0.00 H new ATOM 298 N ILE A 44 -3.544 -4.688 2.144 1.00 0.00 N ATOM 299 CA ILE A 44 -2.628 -4.191 3.194 1.00 0.00 C ATOM 300 C ILE A 44 -3.321 -4.076 4.570 1.00 0.00 C ATOM 301 O ILE A 44 -2.818 -4.605 5.566 1.00 0.00 O ATOM 302 CB ILE A 44 -2.022 -2.800 2.774 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.197 -2.934 1.451 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.158 -2.189 3.905 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.660 -1.621 0.903 1.00 0.00 C ATOM 0 H ILE A 44 -3.721 -4.007 1.406 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.826 -4.922 3.295 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.853 -2.118 2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.359 -3.608 1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.826 -3.399 0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.757 -1.230 3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.772 -2.042 4.793 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.336 -2.865 4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.102 -1.811 -0.014 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.491 -0.949 0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.002 -1.161 1.640 1.00 0.00 H new ATOM 317 N GLU A 45 -4.480 -3.401 4.587 1.00 0.00 N ATOM 318 CA GLU A 45 -5.228 -3.050 5.824 1.00 0.00 C ATOM 319 C GLU A 45 -5.656 -4.299 6.621 1.00 0.00 C ATOM 320 O GLU A 45 -5.501 -4.348 7.841 1.00 0.00 O ATOM 321 CB GLU A 45 -6.479 -2.197 5.444 1.00 0.00 C ATOM 322 CG GLU A 45 -7.440 -1.827 6.594 1.00 0.00 C ATOM 323 CD GLU A 45 -6.835 -0.864 7.629 1.00 0.00 C ATOM 324 OE1 GLU A 45 -6.877 0.363 7.403 1.00 0.00 O ATOM 325 OE2 GLU A 45 -6.345 -1.322 8.680 1.00 0.00 O ATOM 0 H GLU A 45 -4.938 -3.075 3.736 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.563 -2.474 6.468 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.133 -1.274 4.979 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.046 -2.741 4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.337 -1.374 6.172 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.752 -2.740 7.101 1.00 0.00 H new ATOM 332 N LYS A 46 -6.198 -5.304 5.917 1.00 0.00 N ATOM 333 CA LYS A 46 -6.774 -6.508 6.565 1.00 0.00 C ATOM 334 C LYS A 46 -5.679 -7.504 7.007 1.00 0.00 C ATOM 335 O LYS A 46 -5.920 -8.334 7.891 1.00 0.00 O ATOM 336 CB LYS A 46 -7.839 -7.185 5.640 1.00 0.00 C ATOM 337 CG LYS A 46 -9.222 -6.464 5.586 1.00 0.00 C ATOM 338 CD LYS A 46 -9.167 -5.039 4.986 1.00 0.00 C ATOM 339 CE LYS A 46 -10.503 -4.288 5.072 1.00 0.00 C ATOM 340 NZ LYS A 46 -10.894 -4.000 6.475 1.00 0.00 N ATOM 0 H LYS A 46 -6.253 -5.314 4.899 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.283 -6.183 7.472 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.436 -7.241 4.629 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.994 -8.209 5.979 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.912 -7.068 4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.630 -6.406 6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.401 -4.463 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.862 -5.104 3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.428 -3.352 4.518 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.283 -4.881 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.727 -3.378 6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.123 -4.890 6.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.106 -3.530 6.965 1.00 0.00 H new ATOM 354 N THR A 47 -4.478 -7.406 6.399 1.00 0.00 N ATOM 355 CA THR A 47 -3.323 -8.258 6.759 1.00 0.00 C ATOM 356 C THR A 47 -2.554 -7.644 7.950 1.00 0.00 C ATOM 357 O THR A 47 -2.095 -8.362 8.847 1.00 0.00 O ATOM 358 CB THR A 47 -2.383 -8.463 5.528 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.146 -8.969 4.420 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.225 -9.439 5.814 1.00 0.00 C ATOM 0 H THR A 47 -4.282 -6.741 5.651 1.00 0.00 H new ATOM 0 HA THR A 47 -3.694 -9.237 7.062 1.00 0.00 H new ATOM 0 HB THR A 47 -1.949 -7.490 5.297 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.433 -8.223 3.853 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.607 -9.541 4.922 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.619 -9.054 6.634 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.630 -10.413 6.088 1.00 0.00 H new ATOM 368 N VAL A 48 -2.427 -6.304 7.944 1.00 0.00 N ATOM 369 CA VAL A 48 -1.823 -5.529 9.046 1.00 0.00 C ATOM 370 C VAL A 48 -2.902 -4.571 9.606 1.00 0.00 C ATOM 371 O VAL A 48 -3.032 -3.432 9.127 1.00 0.00 O ATOM 372 CB VAL A 48 -0.550 -4.725 8.569 1.00 0.00 C ATOM 373 CG1 VAL A 48 0.110 -3.940 9.726 1.00 0.00 C ATOM 374 CG2 VAL A 48 0.479 -5.658 7.899 1.00 0.00 C ATOM 0 H VAL A 48 -2.743 -5.723 7.168 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.483 -6.212 9.824 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.895 -4.000 7.832 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.981 -3.403 9.351 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.606 -3.228 10.138 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.421 -4.635 10.506 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.344 -5.077 7.581 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.796 -6.421 8.610 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.025 -6.137 7.031 1.00 0.00 H new ATOM 384 N PRO A 49 -3.750 -5.048 10.582 1.00 0.00 N ATOM 385 CA PRO A 49 -4.893 -4.267 11.108 1.00 0.00 C ATOM 386 C PRO A 49 -4.456 -2.952 11.792 1.00 0.00 C ATOM 387 O PRO A 49 -3.892 -2.964 12.894 1.00 0.00 O ATOM 388 CB PRO A 49 -5.582 -5.242 12.108 1.00 0.00 C ATOM 389 CG PRO A 49 -5.091 -6.604 11.710 1.00 0.00 C ATOM 390 CD PRO A 49 -3.675 -6.388 11.231 1.00 0.00 C ATOM 0 HA PRO A 49 -5.561 -3.937 10.312 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.312 -5.009 13.138 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.668 -5.177 12.040 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.121 -7.295 12.552 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.712 -7.033 10.923 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -2.962 -6.399 12.056 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.363 -7.161 10.529 1.00 0.00 H new ATOM 398 N GLY A 50 -4.712 -1.828 11.106 1.00 0.00 N ATOM 399 CA GLY A 50 -4.363 -0.490 11.588 1.00 0.00 C ATOM 400 C GLY A 50 -3.426 0.261 10.648 1.00 0.00 C ATOM 401 O GLY A 50 -2.933 1.340 11.004 1.00 0.00 O ATOM 0 H GLY A 50 -5.171 -1.826 10.195 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.276 0.091 11.721 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.893 -0.575 12.568 1.00 0.00 H new ATOM 405 N ALA A 51 -3.171 -0.300 9.448 1.00 0.00 N ATOM 406 CA ALA A 51 -2.350 0.370 8.424 1.00 0.00 C ATOM 407 C ALA A 51 -3.189 1.459 7.740 1.00 0.00 C ATOM 408 O ALA A 51 -4.101 1.146 6.968 1.00 0.00 O ATOM 409 CB ALA A 51 -1.824 -0.653 7.404 1.00 0.00 C ATOM 0 H ALA A 51 -3.523 -1.215 9.166 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.485 0.837 8.895 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.220 -0.142 6.655 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.214 -1.397 7.916 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.665 -1.146 6.917 1.00 0.00 H new ATOM 415 N ALA A 52 -2.885 2.741 8.043 1.00 0.00 N ATOM 416 CA ALA A 52 -3.646 3.874 7.502 1.00 0.00 C ATOM 417 C ALA A 52 -3.258 4.091 6.039 1.00 0.00 C ATOM 418 O ALA A 52 -2.278 4.767 5.735 1.00 0.00 O ATOM 419 CB ALA A 52 -3.408 5.140 8.342 1.00 0.00 C ATOM 0 H ALA A 52 -2.118 3.010 8.659 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.712 3.652 7.550 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.981 5.967 7.924 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.726 4.961 9.369 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.347 5.391 8.330 1.00 0.00 H new ATOM 425 N VAL A 53 -4.066 3.529 5.149 1.00 0.00 N ATOM 426 CA VAL A 53 -3.751 3.412 3.719 1.00 0.00 C ATOM 427 C VAL A 53 -4.189 4.669 2.936 1.00 0.00 C ATOM 428 O VAL A 53 -5.310 5.165 3.117 1.00 0.00 O ATOM 429 CB VAL A 53 -4.418 2.112 3.113 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.664 0.826 3.533 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.910 2.006 3.518 1.00 0.00 C ATOM 0 H VAL A 53 -4.973 3.134 5.397 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.669 3.328 3.621 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.354 2.203 2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.155 -0.043 3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.634 0.877 3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.672 0.738 4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.341 1.103 3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -5.990 1.963 4.604 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.450 2.878 3.149 1.00 0.00 H new ATOM 441 N HIS A 54 -3.286 5.181 2.080 1.00 0.00 N ATOM 442 CA HIS A 54 -3.573 6.305 1.176 1.00 0.00 C ATOM 443 C HIS A 54 -2.941 6.005 -0.186 1.00 0.00 C ATOM 444 O HIS A 54 -1.742 6.194 -0.364 1.00 0.00 O ATOM 445 CB HIS A 54 -3.016 7.642 1.763 1.00 0.00 C ATOM 446 CG HIS A 54 -3.112 8.840 0.838 1.00 0.00 C ATOM 447 ND1 HIS A 54 -4.250 9.602 0.706 1.00 0.00 N ATOM 448 CD2 HIS A 54 -2.196 9.400 -0.002 1.00 0.00 C ATOM 449 CE1 HIS A 54 -4.032 10.571 -0.163 1.00 0.00 C ATOM 450 NE2 HIS A 54 -2.797 10.469 -0.605 1.00 0.00 N ATOM 0 H HIS A 54 -2.334 4.824 1.997 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.651 6.422 1.063 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.554 7.869 2.683 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.971 7.494 2.034 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.183 9.062 -0.161 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -4.748 11.322 -0.462 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -2.359 11.088 -1.287 1.00 0.00 H new ATOM 459 N ALA A 55 -3.752 5.523 -1.135 1.00 0.00 N ATOM 460 CA ALA A 55 -3.320 5.320 -2.525 1.00 0.00 C ATOM 461 C ALA A 55 -3.504 6.650 -3.279 1.00 0.00 C ATOM 462 O ALA A 55 -4.639 7.129 -3.408 1.00 0.00 O ATOM 463 CB ALA A 55 -4.143 4.189 -3.165 1.00 0.00 C ATOM 0 H ALA A 55 -4.723 5.263 -0.963 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.272 5.025 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.820 4.042 -4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.994 3.267 -2.603 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.200 4.455 -3.151 1.00 0.00 H new ATOM 469 N ASP A 56 -2.395 7.259 -3.739 1.00 0.00 N ATOM 470 CA ASP A 56 -2.417 8.606 -4.347 1.00 0.00 C ATOM 471 C ASP A 56 -2.466 8.488 -5.884 1.00 0.00 C ATOM 472 O ASP A 56 -1.563 7.881 -6.466 1.00 0.00 O ATOM 473 CB ASP A 56 -1.182 9.437 -3.906 1.00 0.00 C ATOM 474 CG ASP A 56 -1.357 10.940 -4.202 1.00 0.00 C ATOM 475 OD1 ASP A 56 -1.920 11.660 -3.348 1.00 0.00 O ATOM 476 OD2 ASP A 56 -0.973 11.403 -5.298 1.00 0.00 O ATOM 0 H ASP A 56 -1.467 6.838 -3.701 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.311 9.126 -4.001 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.013 9.296 -2.838 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.295 9.068 -4.421 1.00 0.00 H new ATOM 481 N PRO A 57 -3.531 9.054 -6.557 1.00 0.00 N ATOM 482 CA PRO A 57 -3.669 9.042 -8.039 1.00 0.00 C ATOM 483 C PRO A 57 -2.464 9.654 -8.788 1.00 0.00 C ATOM 484 O PRO A 57 -1.924 9.047 -9.717 1.00 0.00 O ATOM 485 CB PRO A 57 -4.956 9.884 -8.286 1.00 0.00 C ATOM 486 CG PRO A 57 -5.742 9.753 -7.019 1.00 0.00 C ATOM 487 CD PRO A 57 -4.710 9.705 -5.915 1.00 0.00 C ATOM 0 HA PRO A 57 -3.719 8.022 -8.420 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -4.714 10.926 -8.496 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.517 9.508 -9.141 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.420 10.596 -6.888 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.353 8.850 -7.026 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.467 10.703 -5.551 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.066 9.132 -5.059 1.00 0.00 H new ATOM 495 N ALA A 58 -2.051 10.851 -8.347 1.00 0.00 N ATOM 496 CA ALA A 58 -1.055 11.675 -9.055 1.00 0.00 C ATOM 497 C ALA A 58 0.373 11.132 -8.883 1.00 0.00 C ATOM 498 O ALA A 58 1.152 11.075 -9.844 1.00 0.00 O ATOM 499 CB ALA A 58 -1.140 13.122 -8.552 1.00 0.00 C ATOM 0 H ALA A 58 -2.398 11.278 -7.488 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.284 11.639 -10.120 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -0.404 13.733 -9.075 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.139 13.515 -8.742 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.938 13.147 -7.481 1.00 0.00 H new ATOM 505 N SER A 59 0.693 10.730 -7.651 1.00 0.00 N ATOM 506 CA SER A 59 2.056 10.344 -7.248 1.00 0.00 C ATOM 507 C SER A 59 2.293 8.829 -7.382 1.00 0.00 C ATOM 508 O SER A 59 3.448 8.385 -7.331 1.00 0.00 O ATOM 509 CB SER A 59 2.297 10.799 -5.794 1.00 0.00 C ATOM 510 OG SER A 59 2.021 12.183 -5.643 1.00 0.00 O ATOM 0 H SER A 59 0.011 10.661 -6.896 1.00 0.00 H new ATOM 0 HA SER A 59 2.763 10.835 -7.917 1.00 0.00 H new ATOM 0 HB2 SER A 59 1.665 10.222 -5.119 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.331 10.598 -5.512 1.00 0.00 H new ATOM 0 HG SER A 59 1.060 12.311 -5.503 1.00 0.00 H new ATOM 516 N ARG A 60 1.190 8.049 -7.529 1.00 0.00 N ATOM 517 CA ARG A 60 1.225 6.562 -7.566 1.00 0.00 C ATOM 518 C ARG A 60 1.830 6.007 -6.254 1.00 0.00 C ATOM 519 O ARG A 60 2.590 5.030 -6.260 1.00 0.00 O ATOM 520 CB ARG A 60 1.989 6.017 -8.829 1.00 0.00 C ATOM 521 CG ARG A 60 1.213 6.059 -10.170 1.00 0.00 C ATOM 522 CD ARG A 60 0.966 7.480 -10.700 1.00 0.00 C ATOM 523 NE ARG A 60 0.274 7.457 -12.003 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.237 8.527 -12.632 1.00 0.00 C ATOM 525 NH1 ARG A 60 -0.162 9.737 -12.092 1.00 0.00 N ATOM 526 NH2 ARG A 60 -0.823 8.379 -13.810 1.00 0.00 N ATOM 0 H ARG A 60 0.250 8.434 -7.625 1.00 0.00 H new ATOM 0 HA ARG A 60 0.198 6.207 -7.650 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.908 6.591 -8.947 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.280 4.985 -8.634 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.769 5.494 -10.918 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.254 5.558 -10.040 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.370 8.040 -9.980 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.917 8.003 -10.801 1.00 0.00 H new ATOM 0 HE ARG A 60 0.176 6.553 -12.464 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.289 9.864 -11.186 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.555 10.540 -12.583 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.885 7.454 -14.236 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.213 9.190 -14.291 1.00 0.00 H new ATOM 540 N THR A 61 1.455 6.629 -5.121 1.00 0.00 N ATOM 541 CA THR A 61 2.097 6.386 -3.821 1.00 0.00 C ATOM 542 C THR A 61 1.079 5.887 -2.780 1.00 0.00 C ATOM 543 O THR A 61 0.116 6.590 -2.453 1.00 0.00 O ATOM 544 CB THR A 61 2.784 7.693 -3.310 1.00 0.00 C ATOM 545 OG1 THR A 61 3.626 8.225 -4.344 1.00 0.00 O ATOM 546 CG2 THR A 61 3.635 7.445 -2.056 1.00 0.00 C ATOM 0 H THR A 61 0.699 7.313 -5.084 1.00 0.00 H new ATOM 0 HA THR A 61 2.851 5.610 -3.957 1.00 0.00 H new ATOM 0 HB THR A 61 1.995 8.399 -3.050 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.548 8.281 -4.018 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.093 8.381 -1.736 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.002 7.060 -1.257 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.415 6.718 -2.283 1.00 0.00 H new ATOM 554 N VAL A 62 1.308 4.669 -2.265 1.00 0.00 N ATOM 555 CA VAL A 62 0.503 4.081 -1.192 1.00 0.00 C ATOM 556 C VAL A 62 1.227 4.299 0.144 1.00 0.00 C ATOM 557 O VAL A 62 2.249 3.662 0.422 1.00 0.00 O ATOM 558 CB VAL A 62 0.256 2.551 -1.430 1.00 0.00 C ATOM 559 CG1 VAL A 62 -0.683 1.965 -0.345 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.296 2.308 -2.856 1.00 0.00 C ATOM 0 H VAL A 62 2.063 4.063 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.472 4.569 -1.176 1.00 0.00 H new ATOM 0 HB VAL A 62 1.209 2.029 -1.348 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.838 0.903 -0.533 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.230 2.097 0.638 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.642 2.483 -0.375 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.462 1.241 -3.005 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.238 2.842 -2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.423 2.669 -3.591 1.00 0.00 H new ATOM 570 N VAL A 63 0.701 5.234 0.944 1.00 0.00 N ATOM 571 CA VAL A 63 1.295 5.638 2.223 1.00 0.00 C ATOM 572 C VAL A 63 0.507 4.971 3.355 1.00 0.00 C ATOM 573 O VAL A 63 -0.715 5.140 3.426 1.00 0.00 O ATOM 574 CB VAL A 63 1.267 7.207 2.394 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.182 7.658 3.553 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.649 7.925 1.079 1.00 0.00 C ATOM 0 H VAL A 63 -0.158 5.736 0.719 1.00 0.00 H new ATOM 0 HA VAL A 63 2.338 5.323 2.250 1.00 0.00 H new ATOM 0 HB VAL A 63 0.244 7.490 2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.142 8.743 3.647 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.844 7.201 4.483 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.207 7.349 3.349 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.620 9.004 1.232 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.654 7.628 0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 63 0.942 7.650 0.296 1.00 0.00 H new ATOM 586 N VAL A 64 1.194 4.199 4.215 1.00 0.00 N ATOM 587 CA VAL A 64 0.553 3.437 5.305 1.00 0.00 C ATOM 588 C VAL A 64 1.054 3.927 6.687 1.00 0.00 C ATOM 589 O VAL A 64 2.216 3.721 7.065 1.00 0.00 O ATOM 590 CB VAL A 64 0.763 1.883 5.109 1.00 0.00 C ATOM 591 CG1 VAL A 64 -0.018 1.383 3.870 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.255 1.510 4.977 1.00 0.00 C ATOM 0 H VAL A 64 2.207 4.085 4.176 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.521 3.619 5.269 1.00 0.00 H new ATOM 0 HB VAL A 64 0.377 1.392 6.003 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.138 0.311 3.750 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.081 1.582 4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.338 1.903 2.981 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.350 0.432 4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.683 2.021 4.115 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.787 1.813 5.879 1.00 0.00 H new ATOM 602 N GLY A 65 0.160 4.609 7.423 1.00 0.00 N ATOM 603 CA GLY A 65 0.492 5.204 8.720 1.00 0.00 C ATOM 604 C GLY A 65 0.230 4.261 9.885 1.00 0.00 C ATOM 605 O GLY A 65 -0.490 3.265 9.738 1.00 0.00 O ATOM 0 H GLY A 65 -0.806 4.760 7.134 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.542 5.495 8.723 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -0.091 6.115 8.857 1.00 0.00 H new ATOM 609 N GLY A 66 0.842 4.567 11.044 1.00 0.00 N ATOM 610 CA GLY A 66 0.642 3.788 12.277 1.00 0.00 C ATOM 611 C GLY A 66 1.419 2.473 12.309 1.00 0.00 C ATOM 612 O GLY A 66 1.318 1.718 13.285 1.00 0.00 O ATOM 0 H GLY A 66 1.483 5.353 11.151 1.00 0.00 H new ATOM 0 HA2 GLY A 66 0.939 4.396 13.132 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.421 3.574 12.392 1.00 0.00 H new ATOM 616 N VAL A 67 2.187 2.194 11.239 1.00 0.00 N ATOM 617 CA VAL A 67 2.958 0.947 11.085 1.00 0.00 C ATOM 618 C VAL A 67 4.421 1.273 10.729 1.00 0.00 C ATOM 619 O VAL A 67 4.704 2.288 10.079 1.00 0.00 O ATOM 620 CB VAL A 67 2.323 0.000 9.982 1.00 0.00 C ATOM 621 CG1 VAL A 67 0.879 -0.411 10.353 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.352 0.643 8.574 1.00 0.00 C ATOM 0 H VAL A 67 2.290 2.833 10.451 1.00 0.00 H new ATOM 0 HA VAL A 67 2.928 0.414 12.036 1.00 0.00 H new ATOM 0 HB VAL A 67 2.941 -0.897 9.951 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.474 -1.059 9.576 1.00 0.00 H new ATOM 0 HG12 VAL A 67 0.885 -0.944 11.304 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.258 0.481 10.441 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.907 -0.042 7.852 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.786 1.574 8.588 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.384 0.850 8.290 1.00 0.00 H new ATOM 632 N SER A 68 5.338 0.404 11.167 1.00 0.00 N ATOM 633 CA SER A 68 6.781 0.512 10.869 1.00 0.00 C ATOM 634 C SER A 68 7.240 -0.677 10.002 1.00 0.00 C ATOM 635 O SER A 68 8.428 -0.799 9.680 1.00 0.00 O ATOM 636 CB SER A 68 7.578 0.566 12.195 1.00 0.00 C ATOM 637 OG SER A 68 7.156 1.653 13.006 1.00 0.00 O ATOM 0 H SER A 68 5.103 -0.404 11.744 1.00 0.00 H new ATOM 0 HA SER A 68 6.967 1.428 10.308 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.447 -0.369 12.739 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.642 0.662 11.979 1.00 0.00 H new ATOM 0 HG SER A 68 7.675 1.662 13.837 1.00 0.00 H new ATOM 643 N ASP A 69 6.272 -1.520 9.594 1.00 0.00 N ATOM 644 CA ASP A 69 6.527 -2.792 8.901 1.00 0.00 C ATOM 645 C ASP A 69 6.736 -2.566 7.388 1.00 0.00 C ATOM 646 O ASP A 69 5.915 -2.989 6.578 1.00 0.00 O ATOM 647 CB ASP A 69 5.322 -3.754 9.142 1.00 0.00 C ATOM 648 CG ASP A 69 5.012 -4.000 10.623 1.00 0.00 C ATOM 649 OD1 ASP A 69 4.319 -3.158 11.237 1.00 0.00 O ATOM 650 OD2 ASP A 69 5.466 -5.025 11.178 1.00 0.00 O ATOM 0 H ASP A 69 5.280 -1.332 9.739 1.00 0.00 H new ATOM 0 HA ASP A 69 7.439 -3.236 9.300 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.437 -3.340 8.659 1.00 0.00 H new ATOM 0 HB3 ASP A 69 5.530 -4.710 8.661 1.00 0.00 H new ATOM 655 N ALA A 70 7.857 -1.919 7.012 1.00 0.00 N ATOM 656 CA ALA A 70 8.145 -1.547 5.605 1.00 0.00 C ATOM 657 C ALA A 70 8.236 -2.784 4.698 1.00 0.00 C ATOM 658 O ALA A 70 7.645 -2.814 3.612 1.00 0.00 O ATOM 659 CB ALA A 70 9.429 -0.706 5.520 1.00 0.00 C ATOM 0 H ALA A 70 8.587 -1.639 7.668 1.00 0.00 H new ATOM 0 HA ALA A 70 7.313 -0.942 5.245 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.623 -0.443 4.480 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.308 0.204 6.108 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.268 -1.282 5.912 1.00 0.00 H new ATOM 665 N ALA A 71 8.954 -3.808 5.187 1.00 0.00 N ATOM 666 CA ALA A 71 9.150 -5.069 4.461 1.00 0.00 C ATOM 667 C ALA A 71 7.824 -5.839 4.312 1.00 0.00 C ATOM 668 O ALA A 71 7.516 -6.329 3.225 1.00 0.00 O ATOM 669 CB ALA A 71 10.212 -5.929 5.162 1.00 0.00 C ATOM 0 H ALA A 71 9.414 -3.783 6.097 1.00 0.00 H new ATOM 0 HA ALA A 71 9.505 -4.833 3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.347 -6.861 4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.157 -5.386 5.193 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.887 -6.151 6.179 1.00 0.00 H new ATOM 675 N HIS A 72 7.037 -5.906 5.411 1.00 0.00 N ATOM 676 CA HIS A 72 5.748 -6.635 5.436 1.00 0.00 C ATOM 677 C HIS A 72 4.748 -6.029 4.448 1.00 0.00 C ATOM 678 O HIS A 72 4.222 -6.749 3.603 1.00 0.00 O ATOM 679 CB HIS A 72 5.124 -6.678 6.856 1.00 0.00 C ATOM 680 CG HIS A 72 5.805 -7.615 7.827 1.00 0.00 C ATOM 681 ND1 HIS A 72 6.228 -7.236 9.088 1.00 0.00 N ATOM 682 CD2 HIS A 72 6.081 -8.939 7.729 1.00 0.00 C ATOM 683 CE1 HIS A 72 6.732 -8.282 9.713 1.00 0.00 C ATOM 684 NE2 HIS A 72 6.655 -9.323 8.912 1.00 0.00 N ATOM 0 H HIS A 72 7.275 -5.461 6.297 1.00 0.00 H new ATOM 0 HA HIS A 72 5.968 -7.659 5.135 1.00 0.00 H new ATOM 0 HB2 HIS A 72 5.141 -5.671 7.274 1.00 0.00 H new ATOM 0 HB3 HIS A 72 4.077 -6.969 6.767 1.00 0.00 H new ATOM 0 HD2 HIS A 72 5.885 -9.573 6.877 1.00 0.00 H new ATOM 0 HE1 HIS A 72 7.139 -8.284 10.713 1.00 0.00 H new ATOM 0 HE2 HIS A 72 6.972 -10.266 9.136 1.00 0.00 H new ATOM 693 N ILE A 73 4.532 -4.698 4.542 1.00 0.00 N ATOM 694 CA ILE A 73 3.554 -3.975 3.696 1.00 0.00 C ATOM 695 C ILE A 73 3.887 -4.183 2.207 1.00 0.00 C ATOM 696 O ILE A 73 2.994 -4.462 1.397 1.00 0.00 O ATOM 697 CB ILE A 73 3.520 -2.431 4.016 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.164 -2.151 5.517 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.548 -1.679 3.065 1.00 0.00 C ATOM 700 CD1 ILE A 73 1.792 -2.612 5.970 1.00 0.00 C ATOM 0 H ILE A 73 5.027 -4.097 5.202 1.00 0.00 H new ATOM 0 HA ILE A 73 2.569 -4.385 3.918 1.00 0.00 H new ATOM 0 HB ILE A 73 4.526 -2.048 3.844 1.00 0.00 H new ATOM 0 HG12 ILE A 73 3.913 -2.634 6.144 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.243 -1.078 5.695 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.547 -0.617 3.311 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.873 -1.812 2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.541 -2.080 3.183 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.655 -2.367 7.023 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.026 -2.111 5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 73 1.707 -3.690 5.835 1.00 0.00 H new ATOM 712 N ALA A 74 5.196 -4.090 1.896 1.00 0.00 N ATOM 713 CA ALA A 74 5.736 -4.282 0.541 1.00 0.00 C ATOM 714 C ALA A 74 5.421 -5.689 -0.006 1.00 0.00 C ATOM 715 O ALA A 74 5.082 -5.835 -1.182 1.00 0.00 O ATOM 716 CB ALA A 74 7.249 -4.023 0.548 1.00 0.00 C ATOM 0 H ALA A 74 5.913 -3.877 2.589 1.00 0.00 H new ATOM 0 HA ALA A 74 5.253 -3.567 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.647 -4.166 -0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.442 -3.001 0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.734 -4.719 1.233 1.00 0.00 H new ATOM 722 N GLU A 75 5.500 -6.705 0.877 1.00 0.00 N ATOM 723 CA GLU A 75 5.229 -8.114 0.523 1.00 0.00 C ATOM 724 C GLU A 75 3.742 -8.347 0.211 1.00 0.00 C ATOM 725 O GLU A 75 3.411 -9.137 -0.678 1.00 0.00 O ATOM 726 CB GLU A 75 5.680 -9.067 1.664 1.00 0.00 C ATOM 727 CG GLU A 75 7.204 -9.187 1.848 1.00 0.00 C ATOM 728 CD GLU A 75 7.931 -9.704 0.593 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.838 -10.915 0.291 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.590 -8.905 -0.104 1.00 0.00 O ATOM 0 H GLU A 75 5.754 -6.572 1.856 1.00 0.00 H new ATOM 0 HA GLU A 75 5.805 -8.334 -0.376 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.242 -8.721 2.600 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.273 -10.060 1.470 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.608 -8.211 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.410 -9.859 2.681 1.00 0.00 H new ATOM 737 N ILE A 76 2.860 -7.648 0.942 1.00 0.00 N ATOM 738 CA ILE A 76 1.397 -7.811 0.801 1.00 0.00 C ATOM 739 C ILE A 76 0.929 -7.250 -0.550 1.00 0.00 C ATOM 740 O ILE A 76 0.243 -7.930 -1.316 1.00 0.00 O ATOM 741 CB ILE A 76 0.613 -7.072 1.946 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.180 -7.445 3.340 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.903 -7.391 1.884 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.687 -6.558 4.467 1.00 0.00 C ATOM 0 H ILE A 76 3.133 -6.959 1.643 1.00 0.00 H new ATOM 0 HA ILE A 76 1.187 -8.879 0.864 1.00 0.00 H new ATOM 0 HB ILE A 76 0.746 -6.001 1.793 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.915 -8.479 3.563 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.268 -7.396 3.303 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.419 -6.866 2.688 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.304 -7.067 0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.054 -8.465 1.997 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.130 -6.885 5.408 1.00 0.00 H new ATOM 0 HD12 ILE A 76 0.975 -5.525 4.270 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.399 -6.625 4.534 1.00 0.00 H new ATOM 756 N ILE A 77 1.330 -5.999 -0.818 1.00 0.00 N ATOM 757 CA ILE A 77 0.888 -5.247 -2.007 1.00 0.00 C ATOM 758 C ILE A 77 1.507 -5.824 -3.309 1.00 0.00 C ATOM 759 O ILE A 77 0.871 -5.788 -4.370 1.00 0.00 O ATOM 760 CB ILE A 77 1.203 -3.711 -1.841 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.644 -2.869 -3.032 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.717 -3.459 -1.644 1.00 0.00 C ATOM 763 CD1 ILE A 77 0.893 -1.375 -2.923 1.00 0.00 C ATOM 0 H ILE A 77 1.970 -5.478 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.193 -5.358 -2.095 1.00 0.00 H new ATOM 0 HB ILE A 77 0.690 -3.379 -0.938 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.091 -3.232 -3.957 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.430 -3.040 -3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.896 -2.390 -1.533 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.059 -3.979 -0.749 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.264 -3.831 -2.511 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.471 -0.871 -3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.421 -0.993 -2.018 1.00 0.00 H new ATOM 0 HD13 ILE A 77 1.966 -1.187 -2.880 1.00 0.00 H new ATOM 775 N THR A 78 2.728 -6.397 -3.212 1.00 0.00 N ATOM 776 CA THR A 78 3.388 -7.054 -4.363 1.00 0.00 C ATOM 777 C THR A 78 2.729 -8.422 -4.644 1.00 0.00 C ATOM 778 O THR A 78 2.672 -8.870 -5.795 1.00 0.00 O ATOM 779 CB THR A 78 4.947 -7.187 -4.174 1.00 0.00 C ATOM 780 OG1 THR A 78 5.584 -7.391 -5.445 1.00 0.00 O ATOM 781 CG2 THR A 78 5.352 -8.337 -3.231 1.00 0.00 C ATOM 0 H THR A 78 3.275 -6.418 -2.351 1.00 0.00 H new ATOM 0 HA THR A 78 3.246 -6.413 -5.233 1.00 0.00 H new ATOM 0 HB THR A 78 5.276 -6.253 -3.717 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.552 -7.471 -5.317 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.438 -8.372 -3.146 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.916 -8.171 -2.246 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.989 -9.283 -3.634 1.00 0.00 H new ATOM 789 N ALA A 79 2.209 -9.065 -3.572 1.00 0.00 N ATOM 790 CA ALA A 79 1.422 -10.311 -3.670 1.00 0.00 C ATOM 791 C ALA A 79 0.010 -10.017 -4.210 1.00 0.00 C ATOM 792 O ALA A 79 -0.652 -10.902 -4.760 1.00 0.00 O ATOM 793 CB ALA A 79 1.358 -11.005 -2.299 1.00 0.00 C ATOM 0 H ALA A 79 2.325 -8.732 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 79 1.914 -10.985 -4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.775 -11.923 -2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 79 2.367 -11.245 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.886 -10.340 -1.576 1.00 0.00 H new ATOM 799 N ALA A 80 -0.437 -8.754 -4.041 1.00 0.00 N ATOM 800 CA ALA A 80 -1.691 -8.253 -4.632 1.00 0.00 C ATOM 801 C ALA A 80 -1.514 -7.938 -6.137 1.00 0.00 C ATOM 802 O ALA A 80 -2.489 -7.623 -6.824 1.00 0.00 O ATOM 803 CB ALA A 80 -2.179 -7.013 -3.861 1.00 0.00 C ATOM 0 H ALA A 80 0.063 -8.056 -3.491 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.447 -9.034 -4.550 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.106 -6.650 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.356 -7.279 -2.819 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.421 -6.231 -3.913 1.00 0.00 H new ATOM 809 N GLY A 81 -0.258 -8.019 -6.632 1.00 0.00 N ATOM 810 CA GLY A 81 0.048 -7.890 -8.064 1.00 0.00 C ATOM 811 C GLY A 81 0.559 -6.513 -8.459 1.00 0.00 C ATOM 812 O GLY A 81 0.686 -6.226 -9.649 1.00 0.00 O ATOM 0 H GLY A 81 0.564 -8.175 -6.049 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.795 -8.636 -8.335 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -0.850 -8.113 -8.640 1.00 0.00 H new ATOM 816 N TYR A 82 0.858 -5.659 -7.466 1.00 0.00 N ATOM 817 CA TYR A 82 1.329 -4.273 -7.688 1.00 0.00 C ATOM 818 C TYR A 82 2.815 -4.174 -7.305 1.00 0.00 C ATOM 819 O TYR A 82 3.163 -4.462 -6.166 1.00 0.00 O ATOM 820 CB TYR A 82 0.484 -3.297 -6.832 1.00 0.00 C ATOM 821 CG TYR A 82 -1.022 -3.350 -7.136 1.00 0.00 C ATOM 822 CD1 TYR A 82 -1.592 -2.535 -8.114 1.00 0.00 C ATOM 823 CD2 TYR A 82 -1.870 -4.232 -6.452 1.00 0.00 C ATOM 824 CE1 TYR A 82 -2.942 -2.592 -8.392 1.00 0.00 C ATOM 825 CE2 TYR A 82 -3.219 -4.289 -6.731 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.752 -3.470 -7.698 1.00 0.00 C ATOM 827 OH TYR A 82 -5.097 -3.528 -7.976 1.00 0.00 O ATOM 0 H TYR A 82 0.781 -5.908 -6.480 1.00 0.00 H new ATOM 0 HA TYR A 82 1.216 -4.006 -8.739 1.00 0.00 H new ATOM 0 HB2 TYR A 82 0.641 -3.524 -5.778 1.00 0.00 H new ATOM 0 HB3 TYR A 82 0.843 -2.281 -6.996 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -0.966 -1.848 -8.663 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -1.459 -4.879 -5.692 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -3.365 -1.951 -9.151 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -3.855 -4.975 -6.191 1.00 0.00 H new ATOM 0 HH TYR A 82 -5.477 -4.343 -7.587 1.00 0.00 H new ATOM 837 N THR A 83 3.674 -3.770 -8.262 1.00 0.00 N ATOM 838 CA THR A 83 5.142 -3.724 -8.086 1.00 0.00 C ATOM 839 C THR A 83 5.601 -2.358 -7.490 1.00 0.00 C ATOM 840 O THR A 83 5.622 -1.349 -8.206 1.00 0.00 O ATOM 841 CB THR A 83 5.852 -3.982 -9.460 1.00 0.00 C ATOM 842 OG1 THR A 83 5.354 -5.199 -10.041 1.00 0.00 O ATOM 843 CG2 THR A 83 7.381 -4.091 -9.326 1.00 0.00 C ATOM 0 H THR A 83 3.368 -3.464 -9.186 1.00 0.00 H new ATOM 0 HA THR A 83 5.424 -4.506 -7.381 1.00 0.00 H new ATOM 0 HB THR A 83 5.631 -3.125 -10.096 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.798 -5.357 -10.900 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.820 -4.270 -10.307 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.777 -3.163 -8.914 1.00 0.00 H new ATOM 0 HG23 THR A 83 7.630 -4.918 -8.661 1.00 0.00 H new ATOM 851 N PRO A 84 5.946 -2.295 -6.159 1.00 0.00 N ATOM 852 CA PRO A 84 6.389 -1.056 -5.488 1.00 0.00 C ATOM 853 C PRO A 84 7.930 -0.874 -5.535 1.00 0.00 C ATOM 854 O PRO A 84 8.433 -0.060 -6.317 1.00 0.00 O ATOM 855 CB PRO A 84 5.843 -1.242 -4.031 1.00 0.00 C ATOM 856 CG PRO A 84 5.363 -2.685 -3.956 1.00 0.00 C ATOM 857 CD PRO A 84 5.914 -3.394 -5.177 1.00 0.00 C ATOM 0 HA PRO A 84 6.018 -0.150 -5.968 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.621 -1.049 -3.293 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.029 -0.547 -3.825 1.00 0.00 H new ATOM 0 HG2 PRO A 84 5.714 -3.162 -3.041 1.00 0.00 H new ATOM 0 HG3 PRO A 84 4.274 -2.730 -3.942 1.00 0.00 H new ATOM 0 HD2 PRO A 84 6.904 -3.813 -4.997 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.274 -4.215 -5.500 1.00 0.00 H new ATOM 865 N GLU A 85 8.646 -1.668 -4.700 1.00 0.00 N ATOM 866 CA GLU A 85 10.120 -1.663 -4.561 1.00 0.00 C ATOM 867 C GLU A 85 10.643 -0.266 -4.126 1.00 0.00 C ATOM 868 O GLU A 85 11.036 0.545 -4.990 1.00 0.00 O ATOM 869 CB GLU A 85 10.806 -2.184 -5.858 1.00 0.00 C ATOM 870 CG GLU A 85 10.367 -3.604 -6.274 1.00 0.00 C ATOM 871 CD GLU A 85 11.074 -4.098 -7.545 1.00 0.00 C ATOM 872 OE1 GLU A 85 10.715 -3.637 -8.650 1.00 0.00 O ATOM 873 OE2 GLU A 85 11.999 -4.935 -7.449 1.00 0.00 O ATOM 874 OXT GLU A 85 10.606 0.031 -2.913 1.00 0.00 O ATOM 0 H GLU A 85 8.198 -2.349 -4.087 1.00 0.00 H new ATOM 0 HA GLU A 85 10.389 -2.355 -3.763 1.00 0.00 H new ATOM 0 HB2 GLU A 85 10.589 -1.494 -6.674 1.00 0.00 H new ATOM 0 HB3 GLU A 85 11.886 -2.177 -5.713 1.00 0.00 H new ATOM 0 HG2 GLU A 85 10.572 -4.296 -5.457 1.00 0.00 H new ATOM 0 HG3 GLU A 85 9.289 -3.613 -6.437 1.00 0.00 H new TER 881 GLU A 85