USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 463 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 51 SER OG : rot 121:sc= -1.93 USER MOD Set 1.2: A 54 GLN : amide:sc= -0.103 K(o=-2,f=-3.1) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.552 K(o=-0.55,f=-4.3!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 5 HIS : no HE2:sc= -1.46 K(o=-1.5,f=-3.4!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.0354 X(o=-0.035,f=-0.072) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -126:sc= -0.0428 (180deg=-0.459) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.521 K(o=-0.52,f=-2.6) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -1.6 K(o=-1.6,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -22.429 -3.694 -6.325 1.00 4.65 N ATOM 2 CA PHE A 1 -21.068 -3.189 -5.983 1.00 4.11 C ATOM 3 C PHE A 1 -21.062 -1.658 -6.006 1.00 3.83 C ATOM 4 O PHE A 1 -21.262 -1.048 -7.040 1.00 3.99 O ATOM 5 CB PHE A 1 -20.155 -3.743 -7.077 1.00 4.01 C ATOM 6 CG PHE A 1 -18.713 -3.546 -6.677 1.00 3.74 C ATOM 7 CD1 PHE A 1 -18.068 -2.333 -6.948 1.00 3.61 C ATOM 8 CD2 PHE A 1 -18.022 -4.578 -6.031 1.00 4.02 C ATOM 9 CE1 PHE A 1 -16.731 -2.153 -6.573 1.00 3.71 C ATOM 10 CE2 PHE A 1 -16.686 -4.398 -5.656 1.00 4.07 C ATOM 11 CZ PHE A 1 -16.040 -3.186 -5.927 1.00 3.89 C ATOM 0 H1 PHE A 1 -22.428 -4.734 -6.308 1.00 4.65 H new ATOM 0 H2 PHE A 1 -23.116 -3.337 -5.631 1.00 4.65 H new ATOM 0 H3 PHE A 1 -22.693 -3.364 -7.275 1.00 4.65 H new ATOM 0 HA PHE A 1 -20.745 -3.499 -4.989 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -20.359 -4.802 -7.233 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -20.354 -3.237 -8.022 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -18.601 -1.537 -7.446 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -18.520 -5.513 -5.822 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -16.233 -1.218 -6.782 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -16.153 -5.194 -5.157 1.00 4.07 H new ATOM 0 HZ PHE A 1 -15.009 -3.047 -5.638 1.00 3.89 H new ATOM 23 N VAL A 2 -20.849 -1.034 -4.874 1.00 3.54 N ATOM 24 CA VAL A 2 -20.845 0.446 -4.822 1.00 3.29 C ATOM 25 C VAL A 2 -19.595 0.967 -4.105 1.00 2.82 C ATOM 26 O VAL A 2 -18.955 0.261 -3.349 1.00 2.82 O ATOM 27 CB VAL A 2 -22.112 0.816 -4.042 1.00 3.58 C ATOM 28 CG1 VAL A 2 -23.355 0.289 -4.778 1.00 4.16 C ATOM 29 CG2 VAL A 2 -22.055 0.206 -2.633 1.00 3.64 C ATOM 0 H VAL A 2 -20.677 -1.497 -3.981 1.00 3.54 H new ATOM 0 HA VAL A 2 -20.831 0.888 -5.818 1.00 3.29 H new ATOM 0 HB VAL A 2 -22.173 1.902 -3.964 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -24.251 0.556 -4.217 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -23.404 0.732 -5.773 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -23.293 -0.796 -4.867 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -22.958 0.473 -2.084 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -21.984 -0.879 -2.709 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -21.183 0.591 -2.105 1.00 3.64 H new ATOM 39 N ASN A 3 -19.264 2.208 -4.334 1.00 2.55 N ATOM 40 CA ASN A 3 -18.075 2.817 -3.673 1.00 2.20 C ATOM 41 C ASN A 3 -18.278 4.328 -3.605 1.00 1.96 C ATOM 42 O ASN A 3 -17.907 5.061 -4.502 1.00 2.06 O ATOM 43 CB ASN A 3 -16.884 2.467 -4.565 1.00 2.31 C ATOM 44 CG ASN A 3 -15.586 2.897 -3.875 1.00 2.76 C ATOM 45 OD1 ASN A 3 -15.595 3.756 -3.014 1.00 3.19 O ATOM 46 ND2 ASN A 3 -14.463 2.331 -4.217 1.00 3.31 N ATOM 0 H ASN A 3 -19.773 2.833 -4.959 1.00 2.55 H new ATOM 0 HA ASN A 3 -17.918 2.453 -2.658 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -16.866 1.395 -4.762 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -16.979 2.967 -5.529 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -13.593 2.609 -3.763 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -14.454 1.610 -4.939 1.00 3.31 H new ATOM 53 N GLN A 4 -18.896 4.785 -2.552 1.00 1.80 N ATOM 54 CA GLN A 4 -19.176 6.244 -2.403 1.00 1.63 C ATOM 55 C GLN A 4 -17.938 6.990 -1.917 1.00 1.33 C ATOM 56 O GLN A 4 -16.991 6.403 -1.429 1.00 1.28 O ATOM 57 CB GLN A 4 -20.279 6.334 -1.352 1.00 1.77 C ATOM 58 CG GLN A 4 -21.510 5.556 -1.825 1.00 2.12 C ATOM 59 CD GLN A 4 -22.596 5.625 -0.751 1.00 2.39 C ATOM 60 OE1 GLN A 4 -23.005 6.697 -0.352 1.00 2.69 O ATOM 61 NE2 GLN A 4 -23.079 4.518 -0.257 1.00 2.99 N ATOM 0 H GLN A 4 -19.223 4.205 -1.779 1.00 1.80 H new ATOM 0 HA GLN A 4 -19.466 6.693 -3.353 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -19.924 5.930 -0.404 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -20.542 7.377 -1.176 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -21.881 5.974 -2.761 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -21.244 4.518 -2.023 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.736 3.618 -0.592 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -23.800 4.553 0.464 1.00 2.99 H new ATOM 70 N HIS A 5 -17.956 8.287 -2.044 1.00 1.23 N ATOM 71 CA HIS A 5 -16.800 9.110 -1.589 1.00 1.02 C ATOM 72 C HIS A 5 -16.806 9.221 -0.064 1.00 0.99 C ATOM 73 O HIS A 5 -17.824 9.034 0.577 1.00 1.10 O ATOM 74 CB HIS A 5 -17.021 10.490 -2.211 1.00 1.09 C ATOM 75 CG HIS A 5 -17.004 10.385 -3.710 1.00 1.18 C ATOM 76 ND1 HIS A 5 -15.826 10.302 -4.435 1.00 1.08 N ATOM 77 CD2 HIS A 5 -18.017 10.358 -4.636 1.00 1.56 C ATOM 78 CE1 HIS A 5 -16.156 10.230 -5.737 1.00 1.19 C ATOM 79 NE2 HIS A 5 -17.479 10.261 -5.916 1.00 1.50 N ATOM 0 H HIS A 5 -18.729 8.817 -2.447 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.846 8.674 -1.884 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -17.974 10.900 -1.877 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.244 11.177 -1.877 1.00 1.09 H new ATOM 0 HD1 HIS A 5 -14.881 10.297 -4.051 1.00 1.08 H new ATOM 0 HD2 HIS A 5 -19.071 10.405 -4.406 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -15.438 10.156 -6.540 1.00 1.19 H new ATOM 87 N LEU A 6 -15.679 9.539 0.515 1.00 0.97 N ATOM 88 CA LEU A 6 -15.607 9.683 1.991 1.00 1.05 C ATOM 89 C LEU A 6 -15.959 11.123 2.369 1.00 1.12 C ATOM 90 O LEU A 6 -15.110 11.992 2.418 1.00 1.57 O ATOM 91 CB LEU A 6 -14.158 9.353 2.341 1.00 1.22 C ATOM 92 CG LEU A 6 -13.912 7.866 2.094 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.413 7.578 2.153 1.00 1.83 C ATOM 94 CD2 LEU A 6 -14.627 7.050 3.172 1.00 1.84 C ATOM 0 H LEU A 6 -14.802 9.705 0.022 1.00 0.97 H new ATOM 0 HA LEU A 6 -16.300 9.034 2.526 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -13.479 9.953 1.735 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -13.957 9.600 3.384 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.295 7.593 1.111 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -12.239 6.517 1.977 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -11.900 8.162 1.389 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -12.029 7.850 3.136 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -14.454 5.988 2.999 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -14.241 7.326 4.153 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -15.697 7.254 3.133 1.00 1.84 H new ATOM 106 N CYS A 7 -17.217 11.376 2.608 1.00 1.04 N ATOM 107 CA CYS A 7 -17.665 12.754 2.956 1.00 1.19 C ATOM 108 C CYS A 7 -18.867 12.693 3.902 1.00 1.16 C ATOM 109 O CYS A 7 -19.319 11.629 4.279 1.00 1.02 O ATOM 110 CB CYS A 7 -18.099 13.364 1.622 1.00 1.38 C ATOM 111 SG CYS A 7 -16.660 13.954 0.693 1.00 1.25 S ATOM 0 H CYS A 7 -17.961 10.679 2.577 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.883 13.330 3.452 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -18.638 12.621 1.034 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.787 14.190 1.800 1.00 1.38 H new ATOM 116 N GLY A 8 -19.424 13.832 4.238 1.00 1.38 N ATOM 117 CA GLY A 8 -20.647 13.864 5.104 1.00 1.50 C ATOM 118 C GLY A 8 -20.384 13.050 6.382 1.00 1.35 C ATOM 119 O GLY A 8 -19.293 13.077 6.921 1.00 1.29 O ATOM 0 H GLY A 8 -19.082 14.748 3.948 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.899 14.893 5.360 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.500 13.451 4.565 1.00 1.50 H new ATOM 123 N SER A 9 -21.361 12.326 6.864 1.00 1.36 N ATOM 124 CA SER A 9 -21.152 11.507 8.102 1.00 1.26 C ATOM 125 C SER A 9 -20.337 10.243 7.785 1.00 1.03 C ATOM 126 O SER A 9 -19.698 9.665 8.651 1.00 0.94 O ATOM 127 CB SER A 9 -22.557 11.134 8.574 1.00 1.43 C ATOM 128 OG SER A 9 -23.275 12.319 8.891 1.00 2.26 O ATOM 0 H SER A 9 -22.294 12.265 6.457 1.00 1.36 H new ATOM 0 HA SER A 9 -20.596 12.054 8.863 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.078 10.576 7.796 1.00 1.43 H new ATOM 0 HB3 SER A 9 -22.499 10.485 9.448 1.00 1.43 H new ATOM 0 HG SER A 9 -24.177 12.084 9.193 1.00 2.26 H new ATOM 134 N HIS A 10 -20.366 9.807 6.550 1.00 0.97 N ATOM 135 CA HIS A 10 -19.613 8.575 6.161 1.00 0.82 C ATOM 136 C HIS A 10 -18.108 8.764 6.369 1.00 0.71 C ATOM 137 O HIS A 10 -17.410 7.841 6.744 1.00 0.62 O ATOM 138 CB HIS A 10 -19.922 8.358 4.680 1.00 0.92 C ATOM 139 CG HIS A 10 -19.339 7.044 4.245 1.00 1.35 C ATOM 140 ND1 HIS A 10 -19.646 5.856 4.890 1.00 2.09 N ATOM 141 CD2 HIS A 10 -18.466 6.711 3.240 1.00 2.08 C ATOM 142 CE1 HIS A 10 -18.968 4.873 4.272 1.00 2.63 C ATOM 143 NE2 HIS A 10 -18.233 5.339 3.259 1.00 2.61 N ATOM 0 H HIS A 10 -20.881 10.254 5.791 1.00 0.97 H new ATOM 0 HA HIS A 10 -19.907 7.720 6.769 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -21.000 8.364 4.516 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.504 9.170 4.085 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -18.027 7.407 2.541 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -19.012 3.833 4.560 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -17.630 4.804 2.634 1.00 2.61 H new ATOM 151 N LEU A 11 -17.601 9.947 6.124 1.00 0.85 N ATOM 152 CA LEU A 11 -16.132 10.185 6.299 1.00 0.96 C ATOM 153 C LEU A 11 -15.721 9.902 7.747 1.00 0.88 C ATOM 154 O LEU A 11 -14.676 9.333 8.000 1.00 0.84 O ATOM 155 CB LEU A 11 -15.916 11.667 5.960 1.00 1.26 C ATOM 156 CG LEU A 11 -14.435 12.045 6.130 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.563 11.212 5.190 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.250 13.527 5.801 1.00 2.00 C ATOM 0 H LEU A 11 -18.137 10.756 5.811 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.533 9.534 5.662 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.233 11.862 4.935 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.533 12.289 6.608 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.137 11.849 7.160 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.517 11.490 5.321 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.688 10.154 5.420 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -13.861 11.397 4.158 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.201 13.798 5.921 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.558 13.712 4.772 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -14.859 14.128 6.476 1.00 2.00 H new ATOM 170 N VAL A 12 -16.534 10.291 8.695 1.00 0.95 N ATOM 171 CA VAL A 12 -16.184 10.038 10.125 1.00 0.99 C ATOM 172 C VAL A 12 -16.162 8.528 10.395 1.00 0.79 C ATOM 173 O VAL A 12 -15.212 8.004 10.945 1.00 0.75 O ATOM 174 CB VAL A 12 -17.290 10.733 10.934 1.00 1.19 C ATOM 175 CG1 VAL A 12 -17.132 10.425 12.427 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.199 12.245 10.720 1.00 1.43 C ATOM 0 H VAL A 12 -17.421 10.771 8.542 1.00 0.95 H new ATOM 0 HA VAL A 12 -15.198 10.418 10.392 1.00 0.99 H new ATOM 0 HB VAL A 12 -18.259 10.365 10.596 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -17.923 10.924 12.987 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -17.199 9.349 12.586 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -16.162 10.783 12.772 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -17.982 12.741 11.293 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -16.224 12.602 11.053 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.325 12.471 9.661 1.00 1.43 H new ATOM 186 N GLU A 13 -17.202 7.829 10.012 1.00 0.74 N ATOM 187 CA GLU A 13 -17.240 6.351 10.249 1.00 0.69 C ATOM 188 C GLU A 13 -16.076 5.651 9.536 1.00 0.52 C ATOM 189 O GLU A 13 -15.463 4.747 10.071 1.00 0.55 O ATOM 190 CB GLU A 13 -18.579 5.871 9.683 1.00 0.81 C ATOM 191 CG GLU A 13 -19.725 6.380 10.565 1.00 1.18 C ATOM 192 CD GLU A 13 -21.078 5.906 10.010 1.00 1.56 C ATOM 193 OE1 GLU A 13 -21.099 5.330 8.932 1.00 2.03 O ATOM 194 OE2 GLU A 13 -22.075 6.126 10.679 1.00 2.23 O ATOM 0 H GLU A 13 -18.024 8.215 9.547 1.00 0.74 H new ATOM 0 HA GLU A 13 -17.143 6.119 11.310 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -18.704 6.233 8.663 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -18.597 4.782 9.639 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -19.596 6.018 11.585 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -19.703 7.469 10.608 1.00 1.18 H new ATOM 201 N ALA A 14 -15.788 6.054 8.327 1.00 0.47 N ATOM 202 CA ALA A 14 -14.683 5.410 7.553 1.00 0.50 C ATOM 203 C ALA A 14 -13.332 5.584 8.255 1.00 0.53 C ATOM 204 O ALA A 14 -12.586 4.637 8.420 1.00 0.60 O ATOM 205 CB ALA A 14 -14.673 6.123 6.201 1.00 0.64 C ATOM 0 H ALA A 14 -16.273 6.806 7.838 1.00 0.47 H new ATOM 0 HA ALA A 14 -14.841 4.336 7.456 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -13.885 5.704 5.575 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -15.637 5.987 5.711 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -14.489 7.187 6.352 1.00 0.64 H new ATOM 211 N LEU A 15 -13.005 6.787 8.652 1.00 0.60 N ATOM 212 CA LEU A 15 -11.692 7.025 9.329 1.00 0.75 C ATOM 213 C LEU A 15 -11.587 6.196 10.612 1.00 0.69 C ATOM 214 O LEU A 15 -10.595 5.531 10.844 1.00 0.76 O ATOM 215 CB LEU A 15 -11.672 8.529 9.637 1.00 0.93 C ATOM 216 CG LEU A 15 -11.112 9.341 8.445 1.00 1.08 C ATOM 217 CD1 LEU A 15 -9.586 9.250 8.437 1.00 1.31 C ATOM 218 CD2 LEU A 15 -11.653 8.826 7.097 1.00 1.28 C ATOM 0 H LEU A 15 -13.589 7.615 8.537 1.00 0.60 H new ATOM 0 HA LEU A 15 -10.847 6.729 8.707 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -12.682 8.868 9.868 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -11.064 8.713 10.522 1.00 0.93 H new ATOM 0 HG LEU A 15 -11.433 10.375 8.568 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -9.192 9.822 7.597 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -9.192 9.656 9.369 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -9.284 8.207 8.339 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -11.236 9.423 6.286 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -11.366 7.783 6.965 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -12.740 8.908 7.086 1.00 1.28 H new ATOM 230 N TYR A 16 -12.601 6.224 11.444 1.00 0.65 N ATOM 231 CA TYR A 16 -12.555 5.424 12.710 1.00 0.75 C ATOM 232 C TYR A 16 -12.397 3.936 12.383 1.00 0.75 C ATOM 233 O TYR A 16 -11.543 3.258 12.920 1.00 0.87 O ATOM 234 CB TYR A 16 -13.894 5.675 13.406 1.00 0.86 C ATOM 235 CG TYR A 16 -13.845 5.104 14.804 1.00 1.08 C ATOM 236 CD1 TYR A 16 -14.107 3.745 15.018 1.00 1.70 C ATOM 237 CD2 TYR A 16 -13.536 5.935 15.889 1.00 1.83 C ATOM 238 CE1 TYR A 16 -14.058 3.217 16.314 1.00 2.32 C ATOM 239 CE2 TYR A 16 -13.489 5.407 17.185 1.00 2.37 C ATOM 240 CZ TYR A 16 -13.749 4.048 17.398 1.00 2.43 C ATOM 241 OH TYR A 16 -13.699 3.528 18.676 1.00 3.19 O ATOM 0 H TYR A 16 -13.455 6.764 11.302 1.00 0.65 H new ATOM 0 HA TYR A 16 -11.714 5.710 13.342 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -14.102 6.744 13.445 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -14.703 5.213 12.840 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -14.347 3.104 14.183 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -13.334 6.983 15.726 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -14.259 2.168 16.478 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -13.252 6.049 18.021 1.00 2.37 H new ATOM 0 HH TYR A 16 -13.470 4.239 19.310 1.00 3.19 H new ATOM 251 N LEU A 17 -13.222 3.430 11.499 1.00 0.72 N ATOM 252 CA LEU A 17 -13.136 1.988 11.123 1.00 0.88 C ATOM 253 C LEU A 17 -11.763 1.682 10.517 1.00 0.93 C ATOM 254 O LEU A 17 -11.171 0.653 10.782 1.00 1.11 O ATOM 255 CB LEU A 17 -14.234 1.783 10.085 1.00 0.92 C ATOM 256 CG LEU A 17 -15.606 1.882 10.755 1.00 1.02 C ATOM 257 CD1 LEU A 17 -16.689 1.997 9.679 1.00 1.29 C ATOM 258 CD2 LEU A 17 -15.856 0.626 11.596 1.00 1.38 C ATOM 0 H LEU A 17 -13.953 3.957 11.021 1.00 0.72 H new ATOM 0 HA LEU A 17 -13.260 1.329 11.983 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -14.148 2.533 9.299 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -14.121 0.809 9.610 1.00 0.92 H new ATOM 0 HG LEU A 17 -15.634 2.762 11.398 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -17.668 2.068 10.154 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -16.512 2.889 9.078 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -16.660 1.116 9.038 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -16.833 0.696 12.073 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -15.829 -0.254 10.953 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -15.084 0.541 12.361 1.00 1.38 H new ATOM 270 N VAL A 18 -11.259 2.574 9.703 1.00 0.85 N ATOM 271 CA VAL A 18 -9.924 2.353 9.067 1.00 1.03 C ATOM 272 C VAL A 18 -8.804 2.456 10.112 1.00 1.05 C ATOM 273 O VAL A 18 -7.871 1.674 10.110 1.00 1.22 O ATOM 274 CB VAL A 18 -9.807 3.458 8.006 1.00 1.07 C ATOM 275 CG1 VAL A 18 -8.384 3.520 7.431 1.00 1.30 C ATOM 276 CG2 VAL A 18 -10.787 3.165 6.868 1.00 1.09 C ATOM 0 H VAL A 18 -11.716 3.450 9.450 1.00 0.85 H new ATOM 0 HA VAL A 18 -9.831 1.361 8.626 1.00 1.03 H new ATOM 0 HB VAL A 18 -10.037 4.414 8.476 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -8.328 4.310 6.682 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -7.676 3.729 8.233 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -8.136 2.564 6.969 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -10.709 3.945 6.111 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -10.547 2.200 6.421 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -11.804 3.140 7.261 1.00 1.09 H new ATOM 286 N CYS A 19 -8.881 3.424 10.987 1.00 0.93 N ATOM 287 CA CYS A 19 -7.808 3.596 12.017 1.00 0.99 C ATOM 288 C CYS A 19 -7.869 2.497 13.084 1.00 1.04 C ATOM 289 O CYS A 19 -6.854 1.945 13.468 1.00 1.27 O ATOM 290 CB CYS A 19 -8.074 4.960 12.639 1.00 0.93 C ATOM 291 SG CYS A 19 -7.517 6.255 11.504 1.00 1.05 S ATOM 0 H CYS A 19 -9.640 4.104 11.035 1.00 0.93 H new ATOM 0 HA CYS A 19 -6.815 3.528 11.573 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -9.138 5.076 12.847 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -7.551 5.046 13.592 1.00 0.93 H new ATOM 296 N GLY A 20 -9.044 2.177 13.569 1.00 1.09 N ATOM 297 CA GLY A 20 -9.165 1.116 14.614 1.00 1.26 C ATOM 298 C GLY A 20 -8.331 1.499 15.846 1.00 1.30 C ATOM 299 O GLY A 20 -7.887 0.647 16.592 1.00 1.50 O ATOM 0 H GLY A 20 -9.925 2.606 13.285 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -10.210 0.989 14.897 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -8.824 0.160 14.216 1.00 1.26 H new ATOM 303 N GLU A 21 -8.107 2.774 16.054 1.00 1.60 N ATOM 304 CA GLU A 21 -7.295 3.222 17.220 1.00 1.74 C ATOM 305 C GLU A 21 -8.188 3.792 18.328 1.00 1.67 C ATOM 306 O GLU A 21 -9.334 4.133 18.107 1.00 1.99 O ATOM 307 CB GLU A 21 -6.366 4.306 16.668 1.00 2.08 C ATOM 308 CG GLU A 21 -5.248 3.655 15.845 1.00 2.54 C ATOM 309 CD GLU A 21 -4.302 4.728 15.281 1.00 3.22 C ATOM 310 OE1 GLU A 21 -4.628 5.902 15.374 1.00 3.49 O ATOM 311 OE2 GLU A 21 -3.262 4.353 14.767 1.00 3.90 O ATOM 0 H GLU A 21 -8.456 3.526 15.460 1.00 1.60 H new ATOM 0 HA GLU A 21 -6.743 2.395 17.666 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -6.931 5.001 16.047 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -5.939 4.885 17.487 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -4.687 2.959 16.468 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -5.679 3.076 15.028 1.00 2.54 H new ATOM 318 N ARG A 22 -7.653 3.905 19.517 1.00 1.74 N ATOM 319 CA ARG A 22 -8.425 4.456 20.657 1.00 1.98 C ATOM 320 C ARG A 22 -7.614 5.577 21.308 1.00 2.07 C ATOM 321 O ARG A 22 -6.792 5.347 22.174 1.00 2.34 O ATOM 322 CB ARG A 22 -8.616 3.274 21.616 1.00 2.24 C ATOM 323 CG ARG A 22 -9.326 3.731 22.897 1.00 2.68 C ATOM 324 CD ARG A 22 -10.779 4.109 22.585 1.00 3.12 C ATOM 325 NE ARG A 22 -11.464 4.156 23.911 1.00 3.76 N ATOM 326 CZ ARG A 22 -11.186 5.104 24.766 1.00 4.38 C ATOM 327 NH1 ARG A 22 -11.422 6.351 24.461 1.00 4.68 N ATOM 328 NH2 ARG A 22 -10.665 4.802 25.925 1.00 5.04 N ATOM 0 H ARG A 22 -6.697 3.632 19.743 1.00 1.74 H new ATOM 0 HA ARG A 22 -9.386 4.880 20.364 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -9.200 2.493 21.128 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -7.648 2.840 21.865 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -9.300 2.934 23.641 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -8.804 4.586 23.327 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -10.835 5.072 22.078 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -11.244 3.375 21.927 1.00 3.12 H new ATOM 0 HE ARG A 22 -12.153 3.443 24.151 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -11.824 6.587 23.554 1.00 4.68 H new ATOM 0 HH12 ARG A 22 -11.204 7.090 25.130 1.00 4.68 H new ATOM 0 HH21 ARG A 22 -10.476 3.828 26.161 1.00 5.04 H new ATOM 0 HH22 ARG A 22 -10.447 5.540 26.594 1.00 5.04 H new ATOM 342 N GLY A 23 -7.840 6.786 20.877 1.00 2.11 N ATOM 343 CA GLY A 23 -7.091 7.950 21.436 1.00 2.42 C ATOM 344 C GLY A 23 -6.127 8.488 20.375 1.00 2.30 C ATOM 345 O GLY A 23 -5.069 9.000 20.687 1.00 2.34 O ATOM 0 H GLY A 23 -8.519 7.022 20.153 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -7.786 8.732 21.742 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -6.539 7.648 22.326 1.00 2.42 H new ATOM 349 N PHE A 24 -6.488 8.365 19.122 1.00 2.29 N ATOM 350 CA PHE A 24 -5.599 8.858 18.025 1.00 2.27 C ATOM 351 C PHE A 24 -5.666 10.386 17.909 1.00 2.05 C ATOM 352 O PHE A 24 -6.716 10.986 18.029 1.00 2.01 O ATOM 353 CB PHE A 24 -6.116 8.192 16.737 1.00 2.47 C ATOM 354 CG PHE A 24 -7.563 8.568 16.484 1.00 2.21 C ATOM 355 CD1 PHE A 24 -7.874 9.799 15.893 1.00 2.54 C ATOM 356 CD2 PHE A 24 -8.593 7.681 16.829 1.00 2.15 C ATOM 357 CE1 PHE A 24 -9.210 10.146 15.654 1.00 2.65 C ATOM 358 CE2 PHE A 24 -9.928 8.029 16.590 1.00 2.24 C ATOM 359 CZ PHE A 24 -10.236 9.261 16.003 1.00 2.41 C ATOM 0 H PHE A 24 -7.363 7.943 18.811 1.00 2.29 H new ATOM 0 HA PHE A 24 -4.556 8.607 18.217 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -5.502 8.499 15.891 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -6.025 7.109 16.820 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -7.083 10.482 15.621 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -8.356 6.728 17.280 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -9.448 11.097 15.200 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -10.720 7.346 16.859 1.00 2.24 H new ATOM 0 HZ PHE A 24 -11.266 9.529 15.819 1.00 2.41 H new ATOM 369 N PHE A 25 -4.542 11.012 17.671 1.00 2.09 N ATOM 370 CA PHE A 25 -4.524 12.506 17.527 1.00 2.06 C ATOM 371 C PHE A 25 -4.897 12.910 16.095 1.00 1.84 C ATOM 372 O PHE A 25 -5.656 13.835 15.883 1.00 1.94 O ATOM 373 CB PHE A 25 -3.107 13.019 17.902 1.00 2.36 C ATOM 374 CG PHE A 25 -2.000 12.102 17.413 1.00 2.71 C ATOM 375 CD1 PHE A 25 -1.522 12.195 16.099 1.00 3.31 C ATOM 376 CD2 PHE A 25 -1.452 11.157 18.291 1.00 3.27 C ATOM 377 CE1 PHE A 25 -0.497 11.342 15.667 1.00 4.18 C ATOM 378 CE2 PHE A 25 -0.429 10.307 17.860 1.00 4.14 C ATOM 379 CZ PHE A 25 0.049 10.398 16.548 1.00 4.50 C ATOM 0 H PHE A 25 -3.635 10.557 17.570 1.00 2.09 H new ATOM 0 HA PHE A 25 -5.260 12.955 18.194 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -2.962 14.013 17.479 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -3.037 13.120 18.985 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -1.943 12.922 15.420 1.00 3.31 H new ATOM 0 HD2 PHE A 25 -1.821 11.085 19.303 1.00 3.27 H new ATOM 0 HE1 PHE A 25 -0.128 11.412 14.655 1.00 4.18 H new ATOM 0 HE2 PHE A 25 -0.008 9.581 18.539 1.00 4.14 H new ATOM 0 HZ PHE A 25 0.839 9.741 16.214 1.00 4.50 H new ATOM 389 N TYR A 26 -4.379 12.210 15.115 1.00 1.73 N ATOM 390 CA TYR A 26 -4.696 12.522 13.677 1.00 1.67 C ATOM 391 C TYR A 26 -4.612 14.027 13.377 1.00 1.87 C ATOM 392 O TYR A 26 -5.279 14.522 12.488 1.00 2.01 O ATOM 393 CB TYR A 26 -6.126 12.020 13.467 1.00 1.64 C ATOM 394 CG TYR A 26 -6.406 11.906 11.988 1.00 1.64 C ATOM 395 CD1 TYR A 26 -5.827 10.869 11.247 1.00 2.15 C ATOM 396 CD2 TYR A 26 -7.245 12.834 11.357 1.00 1.89 C ATOM 397 CE1 TYR A 26 -6.085 10.758 9.876 1.00 2.38 C ATOM 398 CE2 TYR A 26 -7.503 12.723 9.985 1.00 2.02 C ATOM 399 CZ TYR A 26 -6.923 11.685 9.245 1.00 2.05 C ATOM 400 OH TYR A 26 -7.179 11.575 7.894 1.00 2.39 O ATOM 0 H TYR A 26 -3.741 11.425 15.248 1.00 1.73 H new ATOM 0 HA TYR A 26 -3.978 12.046 13.009 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -6.257 11.051 13.949 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -6.835 12.705 13.931 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -5.181 10.154 11.734 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -7.692 13.634 11.928 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -5.638 9.958 9.305 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -8.149 13.438 9.498 1.00 2.02 H new ATOM 0 HH TYR A 26 -7.780 12.297 7.615 1.00 2.39 H new ATOM 410 N THR A 27 -3.803 14.753 14.107 1.00 2.11 N ATOM 411 CA THR A 27 -3.683 16.217 13.858 1.00 2.44 C ATOM 412 C THR A 27 -2.711 16.482 12.686 1.00 2.63 C ATOM 413 O THR A 27 -1.536 16.193 12.788 1.00 2.92 O ATOM 414 CB THR A 27 -3.154 16.808 15.174 1.00 2.86 C ATOM 415 OG1 THR A 27 -3.093 18.221 15.058 1.00 3.33 O ATOM 416 CG2 THR A 27 -1.759 16.259 15.495 1.00 3.59 C ATOM 0 H THR A 27 -3.222 14.393 14.864 1.00 2.11 H new ATOM 0 HA THR A 27 -4.633 16.671 13.576 1.00 2.44 H new ATOM 0 HB THR A 27 -3.829 16.527 15.982 1.00 2.86 H new ATOM 0 HG1 THR A 27 -2.758 18.604 15.896 1.00 3.33 H new ATOM 0 HG21 THR A 27 -1.404 16.691 16.431 1.00 3.59 H new ATOM 0 HG22 THR A 27 -1.808 15.174 15.592 1.00 3.59 H new ATOM 0 HG23 THR A 27 -1.071 16.521 14.691 1.00 3.59 H new ATOM 424 N PRO A 28 -3.226 17.016 11.594 1.00 2.83 N ATOM 425 CA PRO A 28 -2.379 17.296 10.419 1.00 3.27 C ATOM 426 C PRO A 28 -1.838 18.727 10.473 1.00 3.39 C ATOM 427 O PRO A 28 -2.165 19.489 11.364 1.00 3.34 O ATOM 428 CB PRO A 28 -3.351 17.127 9.254 1.00 3.69 C ATOM 429 CG PRO A 28 -4.723 17.378 9.822 1.00 3.60 C ATOM 430 CD PRO A 28 -4.615 17.404 11.331 1.00 3.06 C ATOM 0 HA PRO A 28 -1.505 16.649 10.349 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -3.126 17.830 8.452 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -3.281 16.126 8.829 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -5.119 18.324 9.453 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -5.414 16.597 9.504 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -4.835 18.394 11.730 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -5.317 16.711 11.793 1.00 3.06 H new ATOM 438 N LYS A 29 -1.015 19.097 9.523 1.00 3.87 N ATOM 439 CA LYS A 29 -0.451 20.475 9.501 1.00 4.17 C ATOM 440 C LYS A 29 -1.483 21.468 8.962 1.00 3.92 C ATOM 441 O LYS A 29 -1.251 22.153 7.983 1.00 4.24 O ATOM 442 CB LYS A 29 0.763 20.404 8.572 1.00 4.89 C ATOM 443 CG LYS A 29 1.797 19.438 9.153 1.00 5.31 C ATOM 444 CD LYS A 29 2.330 19.998 10.474 1.00 6.11 C ATOM 445 CE LYS A 29 3.641 19.300 10.835 1.00 6.67 C ATOM 446 NZ LYS A 29 4.664 19.928 9.954 1.00 7.38 N ATOM 0 H LYS A 29 -0.710 18.496 8.758 1.00 3.87 H new ATOM 0 HA LYS A 29 -0.176 20.816 10.499 1.00 4.17 H new ATOM 0 HB2 LYS A 29 0.456 20.071 7.581 1.00 4.89 H new ATOM 0 HB3 LYS A 29 1.202 21.395 8.454 1.00 4.89 H new ATOM 0 HG2 LYS A 29 1.345 18.459 9.316 1.00 5.31 H new ATOM 0 HG3 LYS A 29 2.616 19.298 8.448 1.00 5.31 H new ATOM 0 HD2 LYS A 29 2.490 21.073 10.387 1.00 6.11 H new ATOM 0 HD3 LYS A 29 1.597 19.849 11.266 1.00 6.11 H new ATOM 0 HE2 LYS A 29 3.886 19.440 11.888 1.00 6.67 H new ATOM 0 HE3 LYS A 29 3.577 18.226 10.663 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 5.169 19.188 9.426 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 4.197 20.574 9.285 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 5.342 20.462 10.535 1.00 7.38 H new ATOM 460 N THR A 30 -2.614 21.557 9.605 1.00 3.73 N ATOM 461 CA THR A 30 -3.670 22.505 9.164 1.00 3.92 C ATOM 462 C THR A 30 -4.604 22.792 10.337 1.00 4.29 C ATOM 463 O THR A 30 -5.518 22.040 10.617 1.00 4.57 O ATOM 464 CB THR A 30 -4.426 21.808 8.027 1.00 3.99 C ATOM 465 OG1 THR A 30 -3.507 21.131 7.180 1.00 4.20 O ATOM 466 CG2 THR A 30 -5.191 22.854 7.214 1.00 4.44 C ATOM 0 H THR A 30 -2.853 21.004 10.429 1.00 3.73 H new ATOM 0 HA THR A 30 -3.256 23.454 8.825 1.00 3.92 H new ATOM 0 HB THR A 30 -5.125 21.085 8.448 1.00 3.99 H new ATOM 0 HG1 THR A 30 -3.996 20.686 6.456 1.00 4.20 H new ATOM 0 HG21 THR A 30 -5.730 22.362 6.404 1.00 4.44 H new ATOM 0 HG22 THR A 30 -5.900 23.370 7.861 1.00 4.44 H new ATOM 0 HG23 THR A 30 -4.489 23.576 6.797 1.00 4.44 H new ATOM 474 N ARG A 31 -4.367 23.873 11.029 1.00 4.63 N ATOM 475 CA ARG A 31 -5.213 24.235 12.198 1.00 5.24 C ATOM 476 C ARG A 31 -5.270 25.753 12.345 1.00 5.26 C ATOM 477 O ARG A 31 -4.492 26.472 11.749 1.00 5.68 O ATOM 478 CB ARG A 31 -4.529 23.623 13.427 1.00 5.68 C ATOM 479 CG ARG A 31 -4.661 22.097 13.417 1.00 6.06 C ATOM 480 CD ARG A 31 -6.132 21.711 13.600 1.00 6.74 C ATOM 481 NE ARG A 31 -6.141 20.223 13.695 1.00 7.24 N ATOM 482 CZ ARG A 31 -7.275 19.585 13.806 1.00 8.20 C ATOM 483 NH1 ARG A 31 -8.220 19.781 12.929 1.00 8.82 N ATOM 484 NH2 ARG A 31 -7.465 18.754 14.794 1.00 8.74 N ATOM 0 H ARG A 31 -3.612 24.529 10.830 1.00 4.63 H new ATOM 0 HA ARG A 31 -6.233 23.867 12.081 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -3.475 23.902 13.439 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -4.976 24.026 14.336 1.00 5.68 H new ATOM 0 HG2 ARG A 31 -4.282 21.695 12.477 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -4.058 21.664 14.215 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -6.548 22.165 14.499 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -6.736 22.055 12.760 1.00 6.74 H new ATOM 0 HE ARG A 31 -5.263 19.704 13.673 1.00 7.24 H new ATOM 0 HH11 ARG A 31 -8.073 20.432 12.158 1.00 8.82 H new ATOM 0 HH12 ARG A 31 -9.106 19.283 13.014 1.00 8.82 H new ATOM 0 HH21 ARG A 31 -6.727 18.602 15.481 1.00 8.74 H new ATOM 0 HH22 ARG A 31 -8.352 18.257 14.879 1.00 8.74 H new ATOM 498 N ARG A 32 -6.202 26.245 13.125 1.00 5.15 N ATOM 499 CA ARG A 32 -6.343 27.724 13.321 1.00 5.44 C ATOM 500 C ARG A 32 -6.610 28.411 11.969 1.00 5.23 C ATOM 501 O ARG A 32 -6.436 29.605 11.826 1.00 5.46 O ATOM 502 CB ARG A 32 -5.013 28.193 13.942 1.00 5.71 C ATOM 503 CG ARG A 32 -5.132 29.646 14.415 1.00 6.10 C ATOM 504 CD ARG A 32 -3.824 30.071 15.086 1.00 6.55 C ATOM 505 NE ARG A 32 -3.856 29.423 16.426 1.00 6.95 N ATOM 506 CZ ARG A 32 -3.187 28.323 16.637 1.00 7.33 C ATOM 507 NH1 ARG A 32 -1.888 28.315 16.517 1.00 7.51 N ATOM 508 NH2 ARG A 32 -3.816 27.231 16.973 1.00 7.82 N ATOM 0 H ARG A 32 -6.878 25.680 13.639 1.00 5.15 H new ATOM 0 HA ARG A 32 -7.182 27.977 13.969 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -4.749 27.550 14.782 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -4.211 28.106 13.209 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -5.349 30.299 13.569 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -5.962 29.745 15.115 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -2.959 29.744 14.509 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -3.758 31.156 15.173 1.00 6.55 H new ATOM 0 HE ARG A 32 -4.402 29.840 17.180 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -1.394 29.169 16.258 1.00 7.51 H new ATOM 0 HH12 ARG A 32 -1.366 27.454 16.682 1.00 7.51 H new ATOM 0 HH21 ARG A 32 -4.831 27.237 17.071 1.00 7.82 H new ATOM 0 HH22 ARG A 32 -3.293 26.371 17.138 1.00 7.82 H new ATOM 522 N TYR A 33 -7.047 27.665 10.979 1.00 5.08 N ATOM 523 CA TYR A 33 -7.339 28.275 9.649 1.00 5.04 C ATOM 524 C TYR A 33 -8.771 28.837 9.640 1.00 5.16 C ATOM 525 O TYR A 33 -9.669 28.218 10.176 1.00 5.30 O ATOM 526 CB TYR A 33 -7.185 27.129 8.645 1.00 5.17 C ATOM 527 CG TYR A 33 -5.778 27.138 8.095 1.00 5.45 C ATOM 528 CD1 TYR A 33 -5.442 28.015 7.057 1.00 5.78 C ATOM 529 CD2 TYR A 33 -4.807 26.280 8.628 1.00 5.86 C ATOM 530 CE1 TYR A 33 -4.138 28.035 6.551 1.00 6.42 C ATOM 531 CE2 TYR A 33 -3.502 26.301 8.122 1.00 6.49 C ATOM 532 CZ TYR A 33 -3.167 27.179 7.084 1.00 6.74 C ATOM 533 OH TYR A 33 -1.879 27.202 6.589 1.00 7.61 O ATOM 0 H TYR A 33 -7.213 26.660 11.039 1.00 5.08 H new ATOM 0 HA TYR A 33 -6.674 29.105 9.408 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -7.393 26.175 9.129 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -7.906 27.240 7.835 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -6.190 28.677 6.646 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -5.065 25.603 9.429 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -3.880 28.711 5.749 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -2.753 25.640 8.532 1.00 6.49 H new ATOM 0 HH TYR A 33 -1.332 26.547 7.070 1.00 7.61 H new ATOM 543 N PRO A 34 -8.952 29.997 9.040 1.00 5.49 N ATOM 544 CA PRO A 34 -10.303 30.614 8.995 1.00 5.92 C ATOM 545 C PRO A 34 -11.238 29.785 8.112 1.00 5.57 C ATOM 546 O PRO A 34 -11.468 30.103 6.960 1.00 5.81 O ATOM 547 CB PRO A 34 -10.051 31.997 8.398 1.00 6.70 C ATOM 548 CG PRO A 34 -8.783 31.852 7.623 1.00 6.61 C ATOM 549 CD PRO A 34 -7.952 30.831 8.353 1.00 5.90 C ATOM 0 HA PRO A 34 -10.785 30.668 9.971 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -10.875 32.306 7.755 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -9.954 32.753 9.177 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -8.987 31.529 6.602 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -8.257 32.805 7.557 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -7.344 30.243 7.665 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -7.269 31.302 9.060 1.00 5.90 H new ATOM 557 N GLY A 35 -11.776 28.723 8.654 1.00 5.33 N ATOM 558 CA GLY A 35 -12.699 27.855 7.868 1.00 5.19 C ATOM 559 C GLY A 35 -12.890 26.524 8.601 1.00 4.76 C ATOM 560 O GLY A 35 -12.204 25.557 8.331 1.00 4.88 O ATOM 0 H GLY A 35 -11.613 28.419 9.614 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -13.660 28.352 7.737 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -12.292 27.680 6.872 1.00 5.19 H new ATOM 564 N ASP A 36 -13.817 26.469 9.526 1.00 4.69 N ATOM 565 CA ASP A 36 -14.052 25.199 10.279 1.00 4.67 C ATOM 566 C ASP A 36 -14.779 24.195 9.384 1.00 4.10 C ATOM 567 O ASP A 36 -15.439 24.572 8.440 1.00 4.44 O ATOM 568 CB ASP A 36 -14.936 25.585 11.468 1.00 5.56 C ATOM 569 CG ASP A 36 -14.134 26.423 12.469 1.00 6.13 C ATOM 570 OD1 ASP A 36 -12.924 26.271 12.512 1.00 6.62 O ATOM 571 OD2 ASP A 36 -14.747 27.206 13.176 1.00 6.33 O ATOM 0 H ASP A 36 -14.420 27.248 9.791 1.00 4.69 H new ATOM 0 HA ASP A 36 -13.120 24.736 10.604 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -15.801 26.149 11.120 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -15.316 24.687 11.955 1.00 5.56 H new ATOM 576 N VAL A 37 -14.654 22.921 9.686 1.00 3.72 N ATOM 577 CA VAL A 37 -15.318 21.837 8.879 1.00 3.62 C ATOM 578 C VAL A 37 -14.760 21.797 7.451 1.00 2.97 C ATOM 579 O VAL A 37 -14.130 20.832 7.056 1.00 3.19 O ATOM 580 CB VAL A 37 -16.823 22.144 8.861 1.00 4.22 C ATOM 581 CG1 VAL A 37 -17.568 21.001 8.162 1.00 4.61 C ATOM 582 CG2 VAL A 37 -17.341 22.288 10.297 1.00 4.89 C ATOM 0 H VAL A 37 -14.107 22.578 10.476 1.00 3.72 H new ATOM 0 HA VAL A 37 -15.127 20.860 9.324 1.00 3.62 H new ATOM 0 HB VAL A 37 -16.994 23.076 8.322 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -18.636 21.218 8.149 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -17.205 20.902 7.139 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -17.393 20.070 8.701 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -18.409 22.506 10.278 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -17.169 21.359 10.841 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -16.813 23.102 10.794 1.00 4.89 H new ATOM 592 N LYS A 38 -14.984 22.828 6.676 1.00 2.51 N ATOM 593 CA LYS A 38 -14.468 22.841 5.276 1.00 2.08 C ATOM 594 C LYS A 38 -12.979 23.214 5.261 1.00 1.89 C ATOM 595 O LYS A 38 -12.505 23.949 6.105 1.00 2.21 O ATOM 596 CB LYS A 38 -15.319 23.893 4.539 1.00 2.37 C ATOM 597 CG LYS A 38 -15.010 25.307 5.056 1.00 2.95 C ATOM 598 CD LYS A 38 -15.998 26.307 4.446 1.00 3.66 C ATOM 599 CE LYS A 38 -15.544 27.743 4.755 1.00 4.47 C ATOM 600 NZ LYS A 38 -16.658 28.364 5.532 1.00 5.23 N ATOM 0 H LYS A 38 -15.502 23.661 6.954 1.00 2.51 H new ATOM 0 HA LYS A 38 -14.544 21.865 4.797 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -15.121 23.841 3.468 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -16.377 23.673 4.679 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -15.079 25.330 6.144 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -13.989 25.585 4.795 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -16.060 26.159 3.368 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -16.997 26.137 4.849 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -14.618 27.745 5.330 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -15.351 28.298 3.837 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -16.409 29.345 5.773 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -17.526 28.358 4.959 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -16.816 27.822 6.406 1.00 5.23 H new ATOM 614 N ARG A 39 -12.252 22.710 4.301 1.00 1.82 N ATOM 615 CA ARG A 39 -10.800 23.021 4.204 1.00 2.18 C ATOM 616 C ARG A 39 -10.264 22.572 2.844 1.00 2.05 C ATOM 617 O ARG A 39 -9.493 23.266 2.209 1.00 2.60 O ATOM 618 CB ARG A 39 -10.140 22.235 5.337 1.00 2.64 C ATOM 619 CG ARG A 39 -8.964 23.037 5.900 1.00 3.18 C ATOM 620 CD ARG A 39 -9.475 24.076 6.903 1.00 3.80 C ATOM 621 NE ARG A 39 -9.731 23.313 8.156 1.00 4.27 N ATOM 622 CZ ARG A 39 -9.422 23.836 9.312 1.00 4.66 C ATOM 623 NH1 ARG A 39 -8.201 23.745 9.762 1.00 4.95 N ATOM 624 NH2 ARG A 39 -10.333 24.449 10.017 1.00 5.15 N ATOM 0 H ARG A 39 -12.607 22.090 3.573 1.00 1.82 H new ATOM 0 HA ARG A 39 -10.597 24.088 4.291 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -10.866 22.033 6.125 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.792 21.270 4.969 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -8.255 22.367 6.386 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -8.429 23.533 5.090 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -8.739 24.863 7.064 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -10.384 24.558 6.543 1.00 3.80 H new ATOM 0 HE ARG A 39 -10.147 22.383 8.111 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -7.489 23.266 9.211 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -7.958 24.153 10.665 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -11.288 24.520 9.665 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -10.090 24.857 10.920 1.00 5.15 H new ATOM 638 N GLY A 40 -10.674 21.414 2.397 1.00 1.61 N ATOM 639 CA GLY A 40 -10.202 20.904 1.078 1.00 1.60 C ATOM 640 C GLY A 40 -10.010 19.387 1.147 1.00 1.44 C ATOM 641 O GLY A 40 -10.126 18.699 0.153 1.00 1.40 O ATOM 0 H GLY A 40 -11.318 20.798 2.892 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -10.925 21.153 0.302 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -9.263 21.387 0.806 1.00 1.60 H new ATOM 645 N ILE A 41 -9.718 18.860 2.312 1.00 1.46 N ATOM 646 CA ILE A 41 -9.519 17.379 2.440 1.00 1.41 C ATOM 647 C ILE A 41 -10.795 16.638 2.021 1.00 1.15 C ATOM 648 O ILE A 41 -10.758 15.713 1.231 1.00 1.07 O ATOM 649 CB ILE A 41 -9.213 17.138 3.928 1.00 1.67 C ATOM 650 CG1 ILE A 41 -7.885 17.803 4.287 1.00 2.11 C ATOM 651 CG2 ILE A 41 -9.105 15.636 4.216 1.00 1.90 C ATOM 652 CD1 ILE A 41 -7.698 17.777 5.805 1.00 2.49 C ATOM 0 H ILE A 41 -9.609 19.388 3.178 1.00 1.46 H new ATOM 0 HA ILE A 41 -8.715 17.014 1.801 1.00 1.41 H new ATOM 0 HB ILE A 41 -10.022 17.562 4.523 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -7.061 17.282 3.799 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -7.871 18.831 3.925 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -8.888 15.483 5.273 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -10.047 15.149 3.964 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -8.303 15.207 3.615 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -6.751 18.251 6.063 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -8.516 18.317 6.282 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -7.694 16.744 6.153 1.00 2.49 H new ATOM 664 N VAL A 42 -11.915 17.039 2.556 1.00 1.09 N ATOM 665 CA VAL A 42 -13.203 16.364 2.212 1.00 0.95 C ATOM 666 C VAL A 42 -13.528 16.549 0.724 1.00 0.76 C ATOM 667 O VAL A 42 -14.018 15.646 0.073 1.00 0.70 O ATOM 668 CB VAL A 42 -14.266 17.027 3.105 1.00 1.06 C ATOM 669 CG1 VAL A 42 -13.887 16.833 4.576 1.00 1.33 C ATOM 670 CG2 VAL A 42 -14.360 18.528 2.805 1.00 1.72 C ATOM 0 H VAL A 42 -11.996 17.809 3.220 1.00 1.09 H new ATOM 0 HA VAL A 42 -13.159 15.288 2.383 1.00 0.95 H new ATOM 0 HB VAL A 42 -15.231 16.563 2.902 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -14.639 17.302 5.210 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -13.836 15.768 4.801 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -12.916 17.291 4.765 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -15.117 18.980 3.446 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -13.395 18.998 2.995 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -14.635 18.674 1.760 1.00 1.72 H new ATOM 680 N GLU A 43 -13.259 17.710 0.188 1.00 0.80 N ATOM 681 CA GLU A 43 -13.546 17.969 -1.256 1.00 0.81 C ATOM 682 C GLU A 43 -12.722 17.046 -2.160 1.00 0.77 C ATOM 683 O GLU A 43 -13.206 16.576 -3.174 1.00 0.77 O ATOM 684 CB GLU A 43 -13.174 19.433 -1.496 1.00 1.09 C ATOM 685 CG GLU A 43 -14.181 20.338 -0.784 1.00 1.81 C ATOM 686 CD GLU A 43 -15.557 20.187 -1.439 1.00 2.31 C ATOM 687 OE1 GLU A 43 -15.617 20.207 -2.658 1.00 2.92 O ATOM 688 OE2 GLU A 43 -16.527 20.055 -0.711 1.00 2.70 O ATOM 0 H GLU A 43 -12.850 18.497 0.692 1.00 0.80 H new ATOM 0 HA GLU A 43 -14.592 17.774 -1.492 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -12.168 19.629 -1.126 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -13.168 19.647 -2.565 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -14.239 20.075 0.272 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -13.853 21.376 -0.837 1.00 1.81 H new ATOM 695 N GLN A 44 -11.482 16.790 -1.815 1.00 0.82 N ATOM 696 CA GLN A 44 -10.634 15.904 -2.678 1.00 0.88 C ATOM 697 C GLN A 44 -11.261 14.516 -2.799 1.00 0.72 C ATOM 698 O GLN A 44 -11.265 13.921 -3.861 1.00 0.77 O ATOM 699 CB GLN A 44 -9.288 15.794 -1.958 1.00 1.02 C ATOM 700 CG GLN A 44 -8.543 17.127 -2.023 1.00 1.35 C ATOM 701 CD GLN A 44 -7.315 17.061 -1.112 1.00 1.58 C ATOM 702 OE1 GLN A 44 -7.373 16.500 -0.035 1.00 1.78 O ATOM 703 NE2 GLN A 44 -6.196 17.606 -1.503 1.00 2.25 N ATOM 0 H GLN A 44 -11.022 17.153 -0.980 1.00 0.82 H new ATOM 0 HA GLN A 44 -10.534 16.310 -3.685 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -9.446 15.508 -0.918 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -8.685 15.010 -2.416 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -8.239 17.338 -3.048 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -9.199 17.940 -1.711 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -6.146 18.077 -2.406 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -5.371 17.561 -0.905 1.00 2.25 H new ATOM 712 N CYS A 45 -11.791 14.000 -1.723 1.00 0.61 N ATOM 713 CA CYS A 45 -12.423 12.648 -1.771 1.00 0.57 C ATOM 714 C CYS A 45 -13.863 12.765 -2.280 1.00 0.57 C ATOM 715 O CYS A 45 -14.387 11.863 -2.903 1.00 0.88 O ATOM 716 CB CYS A 45 -12.418 12.138 -0.322 1.00 0.65 C ATOM 717 SG CYS A 45 -10.734 12.129 0.366 1.00 0.80 S ATOM 0 H CYS A 45 -11.814 14.456 -0.811 1.00 0.61 H new ATOM 0 HA CYS A 45 -11.889 11.973 -2.439 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -13.061 12.770 0.291 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -12.834 11.131 -0.287 1.00 0.65 H new ATOM 722 N CYS A 46 -14.504 13.870 -1.998 1.00 0.61 N ATOM 723 CA CYS A 46 -15.925 14.063 -2.435 1.00 0.71 C ATOM 724 C CYS A 46 -16.063 13.989 -3.964 1.00 0.74 C ATOM 725 O CYS A 46 -16.817 13.186 -4.481 1.00 0.85 O ATOM 726 CB CYS A 46 -16.307 15.466 -1.939 1.00 0.81 C ATOM 727 SG CYS A 46 -17.445 15.359 -0.530 1.00 1.17 S ATOM 0 H CYS A 46 -14.104 14.653 -1.481 1.00 0.61 H new ATOM 0 HA CYS A 46 -16.571 13.283 -2.032 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -15.409 16.011 -1.647 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -16.773 16.029 -2.748 1.00 0.81 H new ATOM 732 N THR A 47 -15.363 14.830 -4.687 1.00 0.72 N ATOM 733 CA THR A 47 -15.485 14.813 -6.181 1.00 0.83 C ATOM 734 C THR A 47 -14.842 13.549 -6.757 1.00 0.77 C ATOM 735 O THR A 47 -15.375 12.928 -7.658 1.00 0.89 O ATOM 736 CB THR A 47 -14.742 16.064 -6.662 1.00 0.92 C ATOM 737 OG1 THR A 47 -15.351 17.218 -6.100 1.00 1.23 O ATOM 738 CG2 THR A 47 -14.816 16.149 -8.190 1.00 1.59 C ATOM 0 H THR A 47 -14.716 15.524 -4.311 1.00 0.72 H new ATOM 0 HA THR A 47 -16.526 14.811 -6.504 1.00 0.83 H new ATOM 0 HB THR A 47 -13.699 16.008 -6.350 1.00 0.92 H new ATOM 0 HG1 THR A 47 -14.877 18.020 -6.405 1.00 1.23 H new ATOM 0 HG21 THR A 47 -14.287 17.039 -8.531 1.00 1.59 H new ATOM 0 HG22 THR A 47 -14.354 15.263 -8.626 1.00 1.59 H new ATOM 0 HG23 THR A 47 -15.859 16.205 -8.501 1.00 1.59 H new ATOM 746 N SER A 48 -13.706 13.166 -6.241 1.00 0.65 N ATOM 747 CA SER A 48 -13.023 11.943 -6.748 1.00 0.67 C ATOM 748 C SER A 48 -12.732 11.003 -5.582 1.00 0.57 C ATOM 749 O SER A 48 -12.403 11.441 -4.496 1.00 0.52 O ATOM 750 CB SER A 48 -11.723 12.443 -7.378 1.00 0.77 C ATOM 751 OG SER A 48 -12.029 13.233 -8.520 1.00 1.19 O ATOM 0 H SER A 48 -13.220 13.650 -5.486 1.00 0.65 H new ATOM 0 HA SER A 48 -13.628 11.391 -7.467 1.00 0.67 H new ATOM 0 HB2 SER A 48 -11.158 13.031 -6.655 1.00 0.77 H new ATOM 0 HB3 SER A 48 -11.095 11.599 -7.663 1.00 0.77 H new ATOM 0 HG SER A 48 -11.198 13.557 -8.926 1.00 1.19 H new ATOM 757 N ILE A 49 -12.853 9.718 -5.794 1.00 0.67 N ATOM 758 CA ILE A 49 -12.584 8.756 -4.685 1.00 0.66 C ATOM 759 C ILE A 49 -11.117 8.857 -4.265 1.00 0.64 C ATOM 760 O ILE A 49 -10.221 8.712 -5.075 1.00 0.74 O ATOM 761 CB ILE A 49 -12.887 7.368 -5.263 1.00 0.80 C ATOM 762 CG1 ILE A 49 -14.361 7.297 -5.677 1.00 0.94 C ATOM 763 CG2 ILE A 49 -12.604 6.296 -4.201 1.00 1.19 C ATOM 764 CD1 ILE A 49 -14.588 6.058 -6.547 1.00 0.99 C ATOM 0 H ILE A 49 -13.125 9.295 -6.682 1.00 0.67 H new ATOM 0 HA ILE A 49 -13.191 8.959 -3.803 1.00 0.66 H new ATOM 0 HB ILE A 49 -12.255 7.193 -6.134 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -14.997 7.255 -4.792 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -14.639 8.196 -6.227 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.820 5.310 -4.613 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -11.556 6.344 -3.905 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -13.235 6.471 -3.330 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -15.636 6.007 -6.842 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -13.963 6.120 -7.438 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -14.326 5.164 -5.982 1.00 0.99 H new ATOM 776 N CYS A 50 -10.871 9.099 -3.004 1.00 0.63 N ATOM 777 CA CYS A 50 -9.464 9.201 -2.524 1.00 0.71 C ATOM 778 C CYS A 50 -8.819 7.817 -2.558 1.00 0.76 C ATOM 779 O CYS A 50 -9.492 6.811 -2.431 1.00 0.85 O ATOM 780 CB CYS A 50 -9.559 9.742 -1.097 1.00 0.74 C ATOM 781 SG CYS A 50 -9.529 11.552 -1.151 1.00 0.90 S ATOM 0 H CYS A 50 -11.584 9.230 -2.287 1.00 0.63 H new ATOM 0 HA CYS A 50 -8.850 9.854 -3.144 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -10.477 9.394 -0.623 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -8.729 9.369 -0.497 1.00 0.74 H new ATOM 786 N SER A 51 -7.528 7.757 -2.752 1.00 0.79 N ATOM 787 CA SER A 51 -6.848 6.430 -2.825 1.00 0.89 C ATOM 788 C SER A 51 -6.680 5.825 -1.429 1.00 0.76 C ATOM 789 O SER A 51 -6.382 6.508 -0.468 1.00 0.66 O ATOM 790 CB SER A 51 -5.488 6.715 -3.459 1.00 1.04 C ATOM 791 OG SER A 51 -4.643 7.326 -2.496 1.00 1.01 O ATOM 0 H SER A 51 -6.917 8.566 -2.863 1.00 0.79 H new ATOM 0 HA SER A 51 -7.425 5.709 -3.404 1.00 0.89 H new ATOM 0 HB2 SER A 51 -5.040 5.789 -3.818 1.00 1.04 H new ATOM 0 HB3 SER A 51 -5.606 7.368 -4.323 1.00 1.04 H new ATOM 0 HG SER A 51 -3.843 6.775 -2.366 1.00 1.01 H new ATOM 797 N LEU A 52 -6.879 4.539 -1.327 1.00 0.80 N ATOM 798 CA LEU A 52 -6.752 3.840 -0.014 1.00 0.76 C ATOM 799 C LEU A 52 -5.335 4.017 0.550 1.00 0.65 C ATOM 800 O LEU A 52 -5.148 4.184 1.740 1.00 0.59 O ATOM 801 CB LEU A 52 -7.027 2.363 -0.324 1.00 0.92 C ATOM 802 CG LEU A 52 -6.924 1.533 0.958 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.125 1.834 1.865 1.00 1.16 C ATOM 804 CD2 LEU A 52 -6.907 0.045 0.597 1.00 1.25 C ATOM 0 H LEU A 52 -7.128 3.933 -2.109 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.440 4.236 0.732 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -8.020 2.253 -0.760 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.313 1.998 -1.062 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.005 1.789 1.486 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.050 1.242 2.777 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.132 2.894 2.120 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.048 1.580 1.343 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -6.834 -0.550 1.508 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -7.825 -0.212 0.069 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.050 -0.164 -0.043 1.00 1.25 H new ATOM 816 N TYR A 53 -4.340 3.956 -0.298 1.00 0.69 N ATOM 817 CA TYR A 53 -2.924 4.090 0.177 1.00 0.69 C ATOM 818 C TYR A 53 -2.714 5.428 0.899 1.00 0.61 C ATOM 819 O TYR A 53 -2.063 5.486 1.928 1.00 0.60 O ATOM 820 CB TYR A 53 -2.079 4.035 -1.091 1.00 0.85 C ATOM 821 CG TYR A 53 -0.612 4.074 -0.740 1.00 0.95 C ATOM 822 CD1 TYR A 53 0.003 5.293 -0.432 1.00 1.02 C ATOM 823 CD2 TYR A 53 0.137 2.891 -0.739 1.00 1.06 C ATOM 824 CE1 TYR A 53 1.368 5.330 -0.122 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.501 2.927 -0.427 1.00 1.19 C ATOM 826 CZ TYR A 53 2.119 4.148 -0.118 1.00 1.25 C ATOM 827 OH TYR A 53 3.469 4.192 0.185 1.00 1.43 O ATOM 0 H TYR A 53 -4.445 3.819 -1.303 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.658 3.307 0.888 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.303 3.125 -1.647 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.328 4.875 -1.740 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.575 6.205 -0.433 1.00 1.02 H new ATOM 0 HD2 TYR A 53 -0.338 1.951 -0.979 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.842 6.271 0.114 1.00 1.19 H new ATOM 0 HE2 TYR A 53 2.078 2.014 -0.424 1.00 1.19 H new ATOM 0 HH TYR A 53 3.843 3.287 0.145 1.00 1.43 H new ATOM 837 N GLN A 54 -3.267 6.498 0.381 1.00 0.62 N ATOM 838 CA GLN A 54 -3.101 7.823 1.056 1.00 0.64 C ATOM 839 C GLN A 54 -3.832 7.813 2.398 1.00 0.52 C ATOM 840 O GLN A 54 -3.347 8.336 3.383 1.00 0.57 O ATOM 841 CB GLN A 54 -3.728 8.852 0.112 1.00 0.77 C ATOM 842 CG GLN A 54 -2.846 9.024 -1.126 1.00 0.95 C ATOM 843 CD GLN A 54 -3.489 10.043 -2.069 1.00 1.21 C ATOM 844 OE1 GLN A 54 -4.198 10.928 -1.633 1.00 1.48 O ATOM 845 NE2 GLN A 54 -3.268 9.957 -3.352 1.00 1.58 N ATOM 0 H GLN A 54 -3.823 6.512 -0.474 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.054 8.053 1.255 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -4.726 8.528 -0.183 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -3.842 9.807 0.624 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -1.851 9.360 -0.834 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.723 8.068 -1.635 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -2.673 9.214 -3.718 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -3.690 10.633 -3.989 1.00 1.58 H new ATOM 854 N LEU A 55 -4.997 7.217 2.441 1.00 0.47 N ATOM 855 CA LEU A 55 -5.770 7.164 3.719 1.00 0.50 C ATOM 856 C LEU A 55 -4.965 6.433 4.800 1.00 0.49 C ATOM 857 O LEU A 55 -4.900 6.865 5.935 1.00 0.58 O ATOM 858 CB LEU A 55 -7.042 6.383 3.384 1.00 0.60 C ATOM 859 CG LEU A 55 -7.921 7.207 2.437 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.127 6.367 1.986 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.408 8.474 3.155 1.00 0.80 C ATOM 0 H LEU A 55 -5.447 6.764 1.645 1.00 0.47 H new ATOM 0 HA LEU A 55 -5.990 8.159 4.105 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -6.784 5.431 2.920 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -7.591 6.154 4.298 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.338 7.493 1.562 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -9.750 6.956 1.313 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -8.776 5.475 1.468 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -9.712 6.073 2.857 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.033 9.058 2.479 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -8.988 8.194 4.034 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -7.549 9.071 3.462 1.00 0.80 H new ATOM 873 N GLU A 56 -4.353 5.329 4.450 1.00 0.47 N ATOM 874 CA GLU A 56 -3.546 4.561 5.451 1.00 0.57 C ATOM 875 C GLU A 56 -2.408 5.423 6.005 1.00 0.60 C ATOM 876 O GLU A 56 -2.126 5.407 7.189 1.00 0.71 O ATOM 877 CB GLU A 56 -2.976 3.362 4.688 1.00 0.64 C ATOM 878 CG GLU A 56 -4.093 2.363 4.382 1.00 1.05 C ATOM 879 CD GLU A 56 -3.511 1.171 3.619 1.00 1.42 C ATOM 880 OE1 GLU A 56 -2.964 0.291 4.264 1.00 1.92 O ATOM 881 OE2 GLU A 56 -3.617 1.161 2.404 1.00 2.07 O ATOM 0 H GLU A 56 -4.377 4.925 3.514 1.00 0.47 H new ATOM 0 HA GLU A 56 -4.155 4.252 6.301 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -2.511 3.697 3.761 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -2.197 2.880 5.279 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -4.558 2.025 5.308 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -4.873 2.842 3.790 1.00 1.05 H new ATOM 888 N ASN A 57 -1.749 6.163 5.152 1.00 0.60 N ATOM 889 CA ASN A 57 -0.615 7.022 5.616 1.00 0.75 C ATOM 890 C ASN A 57 -1.114 8.126 6.551 1.00 0.82 C ATOM 891 O ASN A 57 -0.468 8.457 7.527 1.00 0.93 O ATOM 892 CB ASN A 57 -0.013 7.630 4.348 1.00 0.83 C ATOM 893 CG ASN A 57 1.232 8.439 4.717 1.00 1.27 C ATOM 894 OD1 ASN A 57 2.229 7.885 5.136 1.00 1.69 O ATOM 895 ND2 ASN A 57 1.214 9.736 4.584 1.00 1.93 N ATOM 0 H ASN A 57 -1.946 6.211 4.152 1.00 0.60 H new ATOM 0 HA ASN A 57 0.119 6.443 6.177 1.00 0.75 H new ATOM 0 HB2 ASN A 57 0.248 6.842 3.641 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -0.744 8.271 3.855 1.00 0.83 H new ATOM 0 HD21 ASN A 57 2.037 10.286 4.832 1.00 1.93 H new ATOM 0 HD22 ASN A 57 0.377 10.201 4.232 1.00 1.93 H new ATOM 902 N TYR A 58 -2.247 8.710 6.251 1.00 0.81 N ATOM 903 CA TYR A 58 -2.773 9.809 7.118 1.00 0.94 C ATOM 904 C TYR A 58 -3.005 9.310 8.546 1.00 0.94 C ATOM 905 O TYR A 58 -2.716 10.004 9.504 1.00 1.06 O ATOM 906 CB TYR A 58 -4.095 10.232 6.479 1.00 0.98 C ATOM 907 CG TYR A 58 -3.824 11.111 5.274 1.00 1.09 C ATOM 908 CD1 TYR A 58 -2.969 12.217 5.386 1.00 1.52 C ATOM 909 CD2 TYR A 58 -4.424 10.815 4.044 1.00 1.72 C ATOM 910 CE1 TYR A 58 -2.716 13.024 4.270 1.00 1.65 C ATOM 911 CE2 TYR A 58 -4.170 11.622 2.927 1.00 1.87 C ATOM 912 CZ TYR A 58 -3.315 12.728 3.039 1.00 1.46 C ATOM 913 OH TYR A 58 -3.058 13.525 1.938 1.00 1.68 O ATOM 0 H TYR A 58 -2.829 8.475 5.447 1.00 0.81 H new ATOM 0 HA TYR A 58 -2.069 10.639 7.187 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -4.662 9.351 6.178 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -4.704 10.771 7.204 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -2.505 12.447 6.334 1.00 1.52 H new ATOM 0 HD2 TYR A 58 -5.083 9.964 3.956 1.00 1.72 H new ATOM 0 HE1 TYR A 58 -2.058 13.876 4.359 1.00 1.65 H new ATOM 0 HE2 TYR A 58 -4.633 11.392 1.979 1.00 1.87 H new ATOM 0 HH TYR A 58 -3.551 13.182 1.163 1.00 1.68 H new ATOM 923 N CYS A 59 -3.512 8.112 8.699 1.00 0.86 N ATOM 924 CA CYS A 59 -3.745 7.571 10.072 1.00 0.93 C ATOM 925 C CYS A 59 -2.504 6.817 10.571 1.00 0.96 C ATOM 926 O CYS A 59 -2.419 6.462 11.732 1.00 1.24 O ATOM 927 CB CYS A 59 -4.942 6.626 9.948 1.00 0.92 C ATOM 928 SG CYS A 59 -5.503 6.161 11.606 1.00 1.04 S ATOM 0 H CYS A 59 -3.773 7.488 7.936 1.00 0.86 H new ATOM 0 HA CYS A 59 -3.939 8.367 10.791 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -5.749 7.112 9.400 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -4.663 5.737 9.382 1.00 0.92 H new ATOM 933 N ASN A 60 -1.537 6.574 9.712 1.00 1.04 N ATOM 934 CA ASN A 60 -0.304 5.849 10.160 1.00 1.11 C ATOM 935 C ASN A 60 0.491 6.714 11.140 1.00 1.36 C ATOM 936 O ASN A 60 0.162 7.882 11.269 1.00 1.95 O ATOM 937 CB ASN A 60 0.516 5.596 8.891 1.00 1.58 C ATOM 938 CG ASN A 60 0.142 4.238 8.291 1.00 1.94 C ATOM 939 OD1 ASN A 60 -0.439 3.402 8.956 1.00 2.08 O ATOM 940 ND2 ASN A 60 0.463 3.976 7.053 1.00 2.56 N ATOM 941 OXT ASN A 60 1.414 6.194 11.743 1.00 1.82 O ATOM 0 H ASN A 60 -1.549 6.845 8.729 1.00 1.04 H new ATOM 0 HA ASN A 60 -0.549 4.919 10.672 1.00 1.11 H new ATOM 0 HB2 ASN A 60 0.332 6.387 8.165 1.00 1.58 H new ATOM 0 HB3 ASN A 60 1.580 5.619 9.125 1.00 1.58 H new ATOM 0 HD21 ASN A 60 0.226 3.071 6.645 1.00 2.56 H new ATOM 0 HD22 ASN A 60 0.950 4.676 6.493 1.00 2.56 H new TER 948 ASN A 60