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 57 ASN : amide:sc= -0.0554 K(o=-1.6,f=-3.2!) USER MOD Set 1.2: A 60 ASN : amide:sc= -1.53 K(o=-1.6,f=-4!) USER MOD Set 2.1: A 51 SER OG : rot 151:sc= -0.959 USER MOD Set 2.2: A 54 GLN : amide:sc= 0 X(o=-0.96,f=-1.2) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.694 X(o=-0.69,f=-0.59) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 5 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.64) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.35 F(o=-1.2,f=-0.35) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -1.08 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0647 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -44:sc= 1.13 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 156:sc=0.000318 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 47 THR OG1 : rot 88:sc= 1.05 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 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -18.887 -0.435 -12.327 1.00 4.65 N ATOM 2 CA PHE A 1 -17.834 -0.499 -11.272 1.00 4.11 C ATOM 3 C PHE A 1 -17.954 0.713 -10.339 1.00 3.83 C ATOM 4 O PHE A 1 -18.019 1.843 -10.785 1.00 3.99 O ATOM 5 CB PHE A 1 -16.510 -0.467 -12.037 1.00 4.01 C ATOM 6 CG PHE A 1 -15.398 -0.942 -11.135 1.00 3.74 C ATOM 7 CD1 PHE A 1 -14.797 -0.053 -10.237 1.00 3.61 C ATOM 8 CD2 PHE A 1 -14.969 -2.274 -11.196 1.00 4.02 C ATOM 9 CE1 PHE A 1 -13.766 -0.495 -9.400 1.00 3.71 C ATOM 10 CE2 PHE A 1 -13.938 -2.716 -10.359 1.00 4.07 C ATOM 11 CZ PHE A 1 -13.336 -1.826 -9.461 1.00 3.89 C ATOM 0 H1 PHE A 1 -18.800 -1.259 -12.955 1.00 4.65 H new ATOM 0 H2 PHE A 1 -19.826 -0.438 -11.881 1.00 4.65 H new ATOM 0 H3 PHE A 1 -18.770 0.437 -12.882 1.00 4.65 H new ATOM 0 HA PHE A 1 -17.919 -1.388 -10.648 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -16.573 -1.102 -12.921 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -16.303 0.545 -12.386 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -15.129 0.974 -10.190 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -15.434 -2.960 -11.889 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -13.302 0.191 -8.707 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -13.607 -3.743 -10.406 1.00 4.07 H new ATOM 0 HZ PHE A 1 -12.540 -2.166 -8.815 1.00 3.89 H new ATOM 23 N VAL A 2 -18.000 0.481 -9.050 1.00 3.54 N ATOM 24 CA VAL A 2 -18.136 1.608 -8.081 1.00 3.29 C ATOM 25 C VAL A 2 -16.837 2.419 -7.975 1.00 2.82 C ATOM 26 O VAL A 2 -15.746 1.884 -7.965 1.00 2.82 O ATOM 27 CB VAL A 2 -18.479 0.958 -6.733 1.00 3.58 C ATOM 28 CG1 VAL A 2 -19.833 0.249 -6.837 1.00 4.16 C ATOM 29 CG2 VAL A 2 -17.394 -0.059 -6.339 1.00 3.64 C ATOM 0 H VAL A 2 -17.949 -0.446 -8.627 1.00 3.54 H new ATOM 0 HA VAL A 2 -18.906 2.309 -8.402 1.00 3.29 H new ATOM 0 HB VAL A 2 -18.529 1.734 -5.969 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -20.077 -0.212 -5.880 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -20.604 0.974 -7.097 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -19.783 -0.520 -7.608 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -17.650 -0.512 -5.381 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -17.329 -0.835 -7.102 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -16.433 0.448 -6.255 1.00 3.64 H new ATOM 39 N ASN A 3 -16.966 3.716 -7.887 1.00 2.55 N ATOM 40 CA ASN A 3 -15.774 4.610 -7.766 1.00 2.20 C ATOM 41 C ASN A 3 -16.243 5.984 -7.281 1.00 1.96 C ATOM 42 O ASN A 3 -15.999 6.999 -7.905 1.00 2.06 O ATOM 43 CB ASN A 3 -15.188 4.696 -9.178 1.00 2.31 C ATOM 44 CG ASN A 3 -13.950 3.800 -9.277 1.00 2.76 C ATOM 45 OD1 ASN A 3 -13.823 3.018 -10.198 1.00 3.19 O ATOM 46 ND2 ASN A 3 -13.025 3.883 -8.359 1.00 3.31 N ATOM 0 H ASN A 3 -17.862 4.203 -7.894 1.00 2.55 H new ATOM 0 HA ASN A 3 -15.030 4.243 -7.058 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -15.933 4.386 -9.911 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -14.922 5.727 -9.410 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -12.196 3.291 -8.415 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -13.131 4.540 -7.586 1.00 3.31 H new ATOM 53 N GLN A 4 -16.952 6.005 -6.183 1.00 1.80 N ATOM 54 CA GLN A 4 -17.499 7.288 -5.640 1.00 1.63 C ATOM 55 C GLN A 4 -16.463 8.033 -4.788 1.00 1.33 C ATOM 56 O GLN A 4 -15.406 7.519 -4.476 1.00 1.28 O ATOM 57 CB GLN A 4 -18.690 6.865 -4.778 1.00 1.77 C ATOM 58 CG GLN A 4 -19.718 6.129 -5.647 1.00 2.12 C ATOM 59 CD GLN A 4 -20.900 5.687 -4.784 1.00 2.39 C ATOM 60 OE1 GLN A 4 -20.779 5.562 -3.581 1.00 2.69 O ATOM 61 NE2 GLN A 4 -22.048 5.441 -5.352 1.00 2.99 N ATOM 0 H GLN A 4 -17.179 5.178 -5.631 1.00 1.80 H new ATOM 0 HA GLN A 4 -17.777 7.974 -6.440 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -18.354 6.218 -3.968 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -19.148 7.741 -4.318 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -20.064 6.781 -6.449 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -19.256 5.262 -6.119 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.150 5.546 -6.361 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -22.843 5.144 -4.787 1.00 2.99 H new ATOM 70 N HIS A 5 -16.775 9.249 -4.415 1.00 1.23 N ATOM 71 CA HIS A 5 -15.837 10.067 -3.581 1.00 1.02 C ATOM 72 C HIS A 5 -15.843 9.582 -2.127 1.00 0.99 C ATOM 73 O HIS A 5 -16.736 8.875 -1.702 1.00 1.10 O ATOM 74 CB HIS A 5 -16.379 11.498 -3.655 1.00 1.09 C ATOM 75 CG HIS A 5 -16.172 12.055 -5.036 1.00 1.18 C ATOM 76 ND1 HIS A 5 -15.093 12.867 -5.352 1.00 1.08 N ATOM 77 CD2 HIS A 5 -16.901 11.935 -6.193 1.00 1.56 C ATOM 78 CE1 HIS A 5 -15.204 13.202 -6.650 1.00 1.19 C ATOM 79 NE2 HIS A 5 -16.289 12.660 -7.211 1.00 1.50 N ATOM 0 H HIS A 5 -17.649 9.716 -4.655 1.00 1.23 H new ATOM 0 HA HIS A 5 -14.810 9.992 -3.940 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -17.440 11.507 -3.405 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -15.873 12.126 -2.921 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -17.812 11.364 -6.297 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -14.502 13.832 -7.175 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -16.601 12.757 -8.177 1.00 1.50 H new ATOM 87 N LEU A 6 -14.847 9.963 -1.367 1.00 0.97 N ATOM 88 CA LEU A 6 -14.773 9.539 0.060 1.00 1.05 C ATOM 89 C LEU A 6 -15.485 10.535 0.979 1.00 1.12 C ATOM 90 O LEU A 6 -15.517 10.354 2.178 1.00 1.57 O ATOM 91 CB LEU A 6 -13.290 9.506 0.393 1.00 1.22 C ATOM 92 CG LEU A 6 -12.678 8.230 -0.168 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.536 8.347 -1.688 1.00 1.83 C ATOM 94 CD2 LEU A 6 -11.306 8.024 0.463 1.00 1.84 C ATOM 0 H LEU A 6 -14.077 10.555 -1.679 1.00 0.97 H new ATOM 0 HA LEU A 6 -15.259 8.575 0.206 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -12.791 10.379 -0.029 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -13.147 9.548 1.473 1.00 1.22 H new ATOM 0 HG LEU A 6 -13.322 7.381 0.061 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -12.097 7.431 -2.084 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -13.518 8.502 -2.134 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -11.891 9.192 -1.929 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -10.857 7.112 0.069 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -10.666 8.874 0.228 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -11.412 7.938 1.544 1.00 1.84 H new ATOM 106 N CYS A 7 -16.049 11.581 0.435 1.00 1.04 N ATOM 107 CA CYS A 7 -16.754 12.582 1.291 1.00 1.19 C ATOM 108 C CYS A 7 -18.209 12.144 1.483 1.00 1.16 C ATOM 109 O CYS A 7 -18.565 11.016 1.201 1.00 1.02 O ATOM 110 CB CYS A 7 -16.686 13.904 0.507 1.00 1.38 C ATOM 111 SG CYS A 7 -15.950 15.204 1.537 1.00 1.25 S ATOM 0 H CYS A 7 -16.052 11.786 -0.564 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.306 12.682 2.280 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -16.095 13.769 -0.399 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -17.687 14.201 0.193 1.00 1.38 H new ATOM 116 N GLY A 8 -19.058 13.038 1.919 1.00 1.38 N ATOM 117 CA GLY A 8 -20.505 12.695 2.083 1.00 1.50 C ATOM 118 C GLY A 8 -20.659 11.488 3.025 1.00 1.35 C ATOM 119 O GLY A 8 -20.093 11.460 4.102 1.00 1.29 O ATOM 0 H GLY A 8 -18.812 13.995 2.170 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -21.046 13.551 2.485 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -20.945 12.467 1.112 1.00 1.50 H new ATOM 123 N SER A 9 -21.433 10.507 2.638 1.00 1.36 N ATOM 124 CA SER A 9 -21.646 9.308 3.519 1.00 1.26 C ATOM 125 C SER A 9 -20.405 8.407 3.564 1.00 1.03 C ATOM 126 O SER A 9 -20.099 7.812 4.582 1.00 0.94 O ATOM 127 CB SER A 9 -22.819 8.556 2.888 1.00 1.43 C ATOM 128 OG SER A 9 -23.294 7.575 3.801 1.00 2.26 O ATOM 0 H SER A 9 -21.930 10.480 1.748 1.00 1.36 H new ATOM 0 HA SER A 9 -21.841 9.607 4.549 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.619 9.252 2.636 1.00 1.43 H new ATOM 0 HB3 SER A 9 -22.504 8.082 1.958 1.00 1.43 H new ATOM 0 HG SER A 9 -24.047 7.092 3.400 1.00 2.26 H new ATOM 134 N HIS A 10 -19.706 8.284 2.467 1.00 0.97 N ATOM 135 CA HIS A 10 -18.499 7.397 2.433 1.00 0.82 C ATOM 136 C HIS A 10 -17.443 7.868 3.437 1.00 0.71 C ATOM 137 O HIS A 10 -16.679 7.076 3.958 1.00 0.62 O ATOM 138 CB HIS A 10 -17.959 7.501 1.005 1.00 0.92 C ATOM 139 CG HIS A 10 -17.022 6.354 0.743 1.00 1.35 C ATOM 140 ND1 HIS A 10 -15.676 6.199 0.962 1.00 2.09 N flip ATOM 141 CD2 HIS A 10 -17.455 5.162 0.184 1.00 2.08 C flip ATOM 142 CE1 HIS A 10 -15.277 4.931 0.547 1.00 2.63 C flip ATOM 143 NE2 HIS A 10 -16.387 4.348 0.087 1.00 2.61 N flip ATOM 0 H HIS A 10 -19.917 8.759 1.589 1.00 0.97 H new ATOM 0 HA HIS A 10 -18.750 6.371 2.703 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -18.782 7.484 0.291 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -17.439 8.449 0.869 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -18.465 4.929 -0.119 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -14.283 4.510 0.588 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -16.421 3.402 -0.292 1.00 2.61 H new ATOM 151 N LEU A 11 -17.381 9.148 3.699 1.00 0.85 N ATOM 152 CA LEU A 11 -16.356 9.672 4.660 1.00 0.96 C ATOM 153 C LEU A 11 -16.546 9.038 6.040 1.00 0.88 C ATOM 154 O LEU A 11 -15.612 8.541 6.640 1.00 0.84 O ATOM 155 CB LEU A 11 -16.622 11.178 4.735 1.00 1.26 C ATOM 156 CG LEU A 11 -15.629 11.846 5.693 1.00 1.47 C ATOM 157 CD1 LEU A 11 -15.277 13.240 5.168 1.00 2.07 C ATOM 158 CD2 LEU A 11 -16.261 11.975 7.082 1.00 2.00 C ATOM 0 H LEU A 11 -17.993 9.855 3.291 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.340 9.444 4.339 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.534 11.620 3.742 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -17.642 11.358 5.074 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.727 11.238 5.759 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -14.571 13.717 5.848 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -14.827 13.153 4.179 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -16.182 13.844 5.103 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -15.553 12.450 7.761 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -17.164 12.582 7.016 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -16.516 10.985 7.459 1.00 2.00 H new ATOM 170 N VAL A 12 -17.753 9.060 6.544 1.00 0.95 N ATOM 171 CA VAL A 12 -18.019 8.467 7.889 1.00 0.99 C ATOM 172 C VAL A 12 -17.722 6.963 7.854 1.00 0.79 C ATOM 173 O VAL A 12 -17.041 6.430 8.712 1.00 0.75 O ATOM 174 CB VAL A 12 -19.511 8.738 8.153 1.00 1.19 C ATOM 175 CG1 VAL A 12 -19.966 8.024 9.432 1.00 1.33 C ATOM 176 CG2 VAL A 12 -19.731 10.244 8.313 1.00 1.43 C ATOM 0 H VAL A 12 -18.567 9.464 6.081 1.00 0.95 H new ATOM 0 HA VAL A 12 -17.395 8.893 8.674 1.00 0.99 H new ATOM 0 HB VAL A 12 -20.092 8.362 7.311 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -21.023 8.226 9.605 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -19.814 6.950 9.323 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -19.384 8.388 10.279 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -20.787 10.440 8.500 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -19.140 10.611 9.152 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -19.423 10.756 7.401 1.00 1.43 H new ATOM 186 N GLU A 13 -18.241 6.285 6.867 1.00 0.74 N ATOM 187 CA GLU A 13 -18.014 4.814 6.758 1.00 0.69 C ATOM 188 C GLU A 13 -16.522 4.497 6.640 1.00 0.52 C ATOM 189 O GLU A 13 -16.007 3.632 7.318 1.00 0.55 O ATOM 190 CB GLU A 13 -18.740 4.391 5.478 1.00 0.81 C ATOM 191 CG GLU A 13 -20.254 4.489 5.686 1.00 1.18 C ATOM 192 CD GLU A 13 -20.719 3.397 6.654 1.00 1.56 C ATOM 193 OE1 GLU A 13 -20.074 2.362 6.711 1.00 2.03 O ATOM 194 OE2 GLU A 13 -21.720 3.612 7.318 1.00 2.23 O ATOM 0 H GLU A 13 -18.816 6.688 6.127 1.00 0.74 H new ATOM 0 HA GLU A 13 -18.380 4.287 7.639 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -18.435 5.029 4.648 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -18.465 3.370 5.213 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -20.513 5.471 6.081 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -20.769 4.384 4.731 1.00 1.18 H new ATOM 201 N ALA A 14 -15.835 5.179 5.765 1.00 0.47 N ATOM 202 CA ALA A 14 -14.377 4.910 5.565 1.00 0.50 C ATOM 203 C ALA A 14 -13.567 5.134 6.847 1.00 0.53 C ATOM 204 O ALA A 14 -12.710 4.341 7.188 1.00 0.60 O ATOM 205 CB ALA A 14 -13.932 5.898 4.484 1.00 0.64 C ATOM 0 H ALA A 14 -16.221 5.916 5.175 1.00 0.47 H new ATOM 0 HA ALA A 14 -14.211 3.870 5.283 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -12.870 5.762 4.281 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -14.501 5.720 3.572 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -14.108 6.917 4.828 1.00 0.64 H new ATOM 211 N LEU A 15 -13.802 6.219 7.539 1.00 0.60 N ATOM 212 CA LEU A 15 -13.005 6.506 8.776 1.00 0.75 C ATOM 213 C LEU A 15 -13.165 5.401 9.832 1.00 0.69 C ATOM 214 O LEU A 15 -12.188 4.911 10.372 1.00 0.76 O ATOM 215 CB LEU A 15 -13.563 7.828 9.310 1.00 0.93 C ATOM 216 CG LEU A 15 -13.165 8.970 8.373 1.00 1.08 C ATOM 217 CD1 LEU A 15 -13.908 10.244 8.778 1.00 1.31 C ATOM 218 CD2 LEU A 15 -11.656 9.209 8.467 1.00 1.28 C ATOM 0 H LEU A 15 -14.507 6.918 7.305 1.00 0.60 H new ATOM 0 HA LEU A 15 -11.940 6.556 8.551 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -14.649 7.771 9.389 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -13.180 8.017 10.313 1.00 0.93 H new ATOM 0 HG LEU A 15 -13.427 8.705 7.349 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -13.625 11.058 8.111 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -14.983 10.076 8.709 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -13.647 10.507 9.803 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -11.374 10.023 7.799 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -11.392 9.473 9.491 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -11.125 8.302 8.178 1.00 1.28 H new ATOM 230 N TYR A 16 -14.379 5.019 10.147 1.00 0.65 N ATOM 231 CA TYR A 16 -14.588 3.961 11.192 1.00 0.75 C ATOM 232 C TYR A 16 -14.154 2.569 10.709 1.00 0.75 C ATOM 233 O TYR A 16 -13.530 1.824 11.442 1.00 0.87 O ATOM 234 CB TYR A 16 -16.088 3.985 11.492 1.00 0.86 C ATOM 235 CG TYR A 16 -16.378 5.087 12.484 1.00 1.08 C ATOM 236 CD1 TYR A 16 -16.675 6.378 12.032 1.00 1.83 C ATOM 237 CD2 TYR A 16 -16.342 4.818 13.859 1.00 1.70 C ATOM 238 CE1 TYR A 16 -16.936 7.400 12.954 1.00 2.37 C ATOM 239 CE2 TYR A 16 -16.602 5.840 14.780 1.00 2.32 C ATOM 240 CZ TYR A 16 -16.900 7.130 14.328 1.00 2.43 C ATOM 241 OH TYR A 16 -17.155 8.138 15.236 1.00 3.19 O ATOM 0 H TYR A 16 -15.232 5.390 9.729 1.00 0.65 H new ATOM 0 HA TYR A 16 -13.982 4.163 12.075 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -16.652 4.148 10.574 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -16.406 3.023 11.895 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -16.703 6.586 10.973 1.00 1.83 H new ATOM 0 HD2 TYR A 16 -16.114 3.822 14.208 1.00 1.70 H new ATOM 0 HE1 TYR A 16 -17.165 8.396 12.605 1.00 2.37 H new ATOM 0 HE2 TYR A 16 -16.573 5.632 15.839 1.00 2.32 H new ATOM 0 HH TYR A 16 -17.091 7.782 16.147 1.00 3.19 H new ATOM 251 N LEU A 17 -14.496 2.201 9.499 1.00 0.72 N ATOM 252 CA LEU A 17 -14.123 0.843 8.991 1.00 0.88 C ATOM 253 C LEU A 17 -12.614 0.713 8.745 1.00 0.93 C ATOM 254 O LEU A 17 -12.030 -0.320 9.014 1.00 1.11 O ATOM 255 CB LEU A 17 -14.892 0.664 7.685 1.00 0.92 C ATOM 256 CG LEU A 17 -16.226 -0.038 7.958 1.00 1.02 C ATOM 257 CD1 LEU A 17 -17.187 0.923 8.662 1.00 1.29 C ATOM 258 CD2 LEU A 17 -16.839 -0.496 6.632 1.00 1.38 C ATOM 0 H LEU A 17 -15.017 2.781 8.841 1.00 0.72 H new ATOM 0 HA LEU A 17 -14.373 0.078 9.726 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -15.070 1.634 7.222 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -14.300 0.078 6.982 1.00 0.92 H new ATOM 0 HG LEU A 17 -16.053 -0.902 8.600 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -18.133 0.417 8.853 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -16.751 1.246 9.608 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -17.362 1.792 8.028 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -17.788 -0.996 6.824 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -17.007 0.369 5.991 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -16.158 -1.188 6.136 1.00 1.38 H new ATOM 270 N VAL A 18 -11.983 1.732 8.215 1.00 0.85 N ATOM 271 CA VAL A 18 -10.515 1.637 7.930 1.00 1.03 C ATOM 272 C VAL A 18 -9.713 1.571 9.236 1.00 1.05 C ATOM 273 O VAL A 18 -8.830 0.746 9.384 1.00 1.22 O ATOM 274 CB VAL A 18 -10.180 2.900 7.130 1.00 1.07 C ATOM 275 CG1 VAL A 18 -8.668 2.999 6.891 1.00 1.30 C ATOM 276 CG2 VAL A 18 -10.900 2.851 5.779 1.00 1.09 C ATOM 0 H VAL A 18 -12.417 2.621 7.968 1.00 0.85 H new ATOM 0 HA VAL A 18 -10.260 0.734 7.375 1.00 1.03 H new ATOM 0 HB VAL A 18 -10.507 3.771 7.698 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -8.448 3.902 6.321 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -8.150 3.039 7.849 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -8.330 2.126 6.332 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -10.663 3.749 5.208 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -10.573 1.971 5.224 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -11.976 2.798 5.942 1.00 1.09 H new ATOM 286 N CYS A 19 -10.011 2.427 10.178 1.00 0.93 N ATOM 287 CA CYS A 19 -9.259 2.406 11.473 1.00 0.99 C ATOM 288 C CYS A 19 -9.620 1.152 12.275 1.00 1.04 C ATOM 289 O CYS A 19 -8.771 0.532 12.887 1.00 1.27 O ATOM 290 CB CYS A 19 -9.686 3.668 12.211 1.00 0.93 C ATOM 291 SG CYS A 19 -8.893 5.109 11.451 1.00 1.05 S ATOM 0 H CYS A 19 -10.739 3.138 10.110 1.00 0.93 H new ATOM 0 HA CYS A 19 -8.180 2.381 11.321 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -10.770 3.774 12.174 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -9.408 3.599 13.263 1.00 0.93 H new ATOM 296 N GLY A 20 -10.873 0.772 12.267 1.00 1.09 N ATOM 297 CA GLY A 20 -11.301 -0.443 13.015 1.00 1.26 C ATOM 298 C GLY A 20 -11.231 -0.194 14.527 1.00 1.30 C ATOM 299 O GLY A 20 -11.190 -1.125 15.309 1.00 1.50 O ATOM 0 H GLY A 20 -11.621 1.256 11.770 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -12.318 -0.713 12.731 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -10.662 -1.285 12.749 1.00 1.26 H new ATOM 303 N GLU A 21 -11.226 1.050 14.945 1.00 1.60 N ATOM 304 CA GLU A 21 -11.168 1.352 16.401 1.00 1.74 C ATOM 305 C GLU A 21 -12.184 2.453 16.734 1.00 1.67 C ATOM 306 O GLU A 21 -12.361 3.391 15.981 1.00 1.99 O ATOM 307 CB GLU A 21 -9.731 1.813 16.656 1.00 2.08 C ATOM 308 CG GLU A 21 -9.435 1.768 18.160 1.00 2.54 C ATOM 309 CD GLU A 21 -7.995 2.227 18.438 1.00 3.22 C ATOM 310 OE1 GLU A 21 -7.238 2.381 17.492 1.00 3.90 O ATOM 311 OE2 GLU A 21 -7.676 2.419 19.600 1.00 3.49 O ATOM 0 H GLU A 21 -11.260 1.867 14.335 1.00 1.60 H new ATOM 0 HA GLU A 21 -11.418 0.495 17.026 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -9.032 1.172 16.118 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -9.591 2.826 16.278 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -10.137 2.408 18.694 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -9.579 0.755 18.535 1.00 2.54 H new ATOM 318 N ARG A 22 -12.872 2.326 17.841 1.00 1.74 N ATOM 319 CA ARG A 22 -13.903 3.339 18.217 1.00 1.98 C ATOM 320 C ARG A 22 -13.304 4.525 18.994 1.00 2.07 C ATOM 321 O ARG A 22 -13.994 5.486 19.280 1.00 2.34 O ATOM 322 CB ARG A 22 -14.898 2.568 19.087 1.00 2.24 C ATOM 323 CG ARG A 22 -15.678 1.580 18.212 1.00 2.68 C ATOM 324 CD ARG A 22 -16.677 0.803 19.076 1.00 3.12 C ATOM 325 NE ARG A 22 -17.385 -0.108 18.130 1.00 3.76 N ATOM 326 CZ ARG A 22 -16.771 -1.146 17.628 1.00 4.38 C ATOM 327 NH1 ARG A 22 -16.329 -2.090 18.414 1.00 4.68 N ATOM 328 NH2 ARG A 22 -16.606 -1.243 16.337 1.00 5.04 N ATOM 0 H ARG A 22 -12.762 1.559 18.504 1.00 1.74 H new ATOM 0 HA ARG A 22 -14.364 3.781 17.334 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -14.370 2.034 19.877 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -15.585 3.260 19.575 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -16.205 2.116 17.422 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -14.990 0.889 17.724 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -16.167 0.240 19.858 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -17.376 1.476 19.572 1.00 3.12 H new ATOM 0 HE ARG A 22 -18.354 0.081 17.874 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -16.463 -2.018 19.423 1.00 4.68 H new ATOM 0 HH12 ARG A 22 -15.850 -2.899 18.019 1.00 4.68 H new ATOM 0 HH21 ARG A 22 -16.956 -0.509 15.722 1.00 5.04 H new ATOM 0 HH22 ARG A 22 -16.127 -2.053 15.944 1.00 5.04 H new ATOM 342 N GLY A 23 -12.040 4.473 19.339 1.00 2.11 N ATOM 343 CA GLY A 23 -11.420 5.605 20.097 1.00 2.42 C ATOM 344 C GLY A 23 -10.049 5.943 19.502 1.00 2.30 C ATOM 345 O GLY A 23 -9.056 5.991 20.203 1.00 2.34 O ATOM 0 H GLY A 23 -11.412 3.697 19.129 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -12.069 6.480 20.057 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -11.314 5.335 21.148 1.00 2.42 H new ATOM 349 N PHE A 24 -9.991 6.175 18.215 1.00 2.29 N ATOM 350 CA PHE A 24 -8.678 6.512 17.565 1.00 2.27 C ATOM 351 C PHE A 24 -8.301 7.978 17.821 1.00 2.05 C ATOM 352 O PHE A 24 -9.151 8.817 18.051 1.00 2.01 O ATOM 353 CB PHE A 24 -8.851 6.253 16.055 1.00 2.47 C ATOM 354 CG PHE A 24 -10.092 6.936 15.511 1.00 2.21 C ATOM 355 CD1 PHE A 24 -10.171 8.333 15.463 1.00 2.54 C ATOM 356 CD2 PHE A 24 -11.163 6.161 15.047 1.00 2.15 C ATOM 357 CE1 PHE A 24 -11.317 8.954 14.952 1.00 2.65 C ATOM 358 CE2 PHE A 24 -12.309 6.782 14.537 1.00 2.24 C ATOM 359 CZ PHE A 24 -12.386 8.178 14.489 1.00 2.41 C ATOM 0 H PHE A 24 -10.792 6.147 17.584 1.00 2.29 H new ATOM 0 HA PHE A 24 -7.875 5.901 17.978 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -7.972 6.613 15.520 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -8.916 5.180 15.874 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -9.347 8.932 15.821 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -11.104 5.083 15.083 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -11.376 10.032 14.915 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -13.134 6.183 14.180 1.00 2.24 H new ATOM 0 HZ PHE A 24 -13.270 8.657 14.095 1.00 2.41 H new ATOM 369 N PHE A 25 -7.026 8.284 17.781 1.00 2.09 N ATOM 370 CA PHE A 25 -6.569 9.686 18.019 1.00 2.06 C ATOM 371 C PHE A 25 -6.847 10.579 16.803 1.00 1.84 C ATOM 372 O PHE A 25 -7.502 11.598 16.908 1.00 1.94 O ATOM 373 CB PHE A 25 -5.059 9.589 18.248 1.00 2.36 C ATOM 374 CG PHE A 25 -4.767 9.407 19.718 1.00 2.71 C ATOM 375 CD1 PHE A 25 -4.670 10.528 20.551 1.00 3.31 C ATOM 376 CD2 PHE A 25 -4.585 8.124 20.247 1.00 3.27 C ATOM 377 CE1 PHE A 25 -4.393 10.367 21.913 1.00 4.18 C ATOM 378 CE2 PHE A 25 -4.306 7.962 21.610 1.00 4.14 C ATOM 379 CZ PHE A 25 -4.211 9.084 22.443 1.00 4.50 C ATOM 0 H PHE A 25 -6.279 7.616 17.592 1.00 2.09 H new ATOM 0 HA PHE A 25 -7.095 10.129 18.865 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -4.651 8.752 17.682 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -4.569 10.491 17.881 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -4.809 11.518 20.142 1.00 3.31 H new ATOM 0 HD2 PHE A 25 -4.660 7.259 19.604 1.00 3.27 H new ATOM 0 HE1 PHE A 25 -4.320 11.232 22.555 1.00 4.18 H new ATOM 0 HE2 PHE A 25 -4.164 6.972 22.018 1.00 4.14 H new ATOM 0 HZ PHE A 25 -3.997 8.959 23.494 1.00 4.50 H new ATOM 389 N TYR A 26 -6.326 10.216 15.653 1.00 1.73 N ATOM 390 CA TYR A 26 -6.521 11.049 14.418 1.00 1.67 C ATOM 391 C TYR A 26 -6.058 12.489 14.673 1.00 1.87 C ATOM 392 O TYR A 26 -6.672 13.437 14.221 1.00 2.01 O ATOM 393 CB TYR A 26 -8.027 11.013 14.117 1.00 1.64 C ATOM 394 CG TYR A 26 -8.256 10.595 12.682 1.00 1.64 C ATOM 395 CD1 TYR A 26 -8.295 9.237 12.344 1.00 2.15 C ATOM 396 CD2 TYR A 26 -8.430 11.569 11.692 1.00 1.89 C ATOM 397 CE1 TYR A 26 -8.507 8.854 11.014 1.00 2.38 C ATOM 398 CE2 TYR A 26 -8.642 11.185 10.362 1.00 2.02 C ATOM 399 CZ TYR A 26 -8.680 9.828 10.023 1.00 2.05 C ATOM 400 OH TYR A 26 -8.889 9.450 8.713 1.00 2.39 O ATOM 0 H TYR A 26 -5.770 9.372 15.515 1.00 1.73 H new ATOM 0 HA TYR A 26 -5.940 10.667 13.579 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -8.525 10.316 14.792 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -8.465 11.995 14.293 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -8.162 8.486 13.108 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -8.401 12.616 11.954 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -8.537 7.807 10.752 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -8.776 11.936 9.598 1.00 2.02 H new ATOM 0 HH TYR A 26 -8.991 10.249 8.154 1.00 2.39 H new ATOM 410 N THR A 27 -4.980 12.653 15.397 1.00 2.11 N ATOM 411 CA THR A 27 -4.469 14.021 15.692 1.00 2.44 C ATOM 412 C THR A 27 -3.602 14.528 14.523 1.00 2.63 C ATOM 413 O THR A 27 -2.576 13.944 14.235 1.00 2.92 O ATOM 414 CB THR A 27 -3.619 13.868 16.957 1.00 2.86 C ATOM 415 OG1 THR A 27 -4.247 12.955 17.848 1.00 3.33 O ATOM 416 CG2 THR A 27 -3.474 15.228 17.640 1.00 3.59 C ATOM 0 H THR A 27 -4.431 11.892 15.797 1.00 2.11 H new ATOM 0 HA THR A 27 -5.277 14.740 15.828 1.00 2.44 H new ATOM 0 HB THR A 27 -2.634 13.488 16.687 1.00 2.86 H new ATOM 0 HG1 THR A 27 -3.700 12.858 18.656 1.00 3.33 H new ATOM 0 HG21 THR A 27 -2.869 15.120 18.540 1.00 3.59 H new ATOM 0 HG22 THR A 27 -2.989 15.927 16.959 1.00 3.59 H new ATOM 0 HG23 THR A 27 -4.460 15.607 17.908 1.00 3.59 H new ATOM 424 N PRO A 28 -4.029 15.597 13.879 1.00 2.83 N ATOM 425 CA PRO A 28 -3.255 16.146 12.745 1.00 3.27 C ATOM 426 C PRO A 28 -2.183 17.122 13.242 1.00 3.39 C ATOM 427 O PRO A 28 -2.078 17.396 14.422 1.00 3.34 O ATOM 428 CB PRO A 28 -4.306 16.883 11.925 1.00 3.69 C ATOM 429 CG PRO A 28 -5.398 17.244 12.891 1.00 3.60 C ATOM 430 CD PRO A 28 -5.247 16.382 14.124 1.00 3.06 C ATOM 0 HA PRO A 28 -2.728 15.378 12.178 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -3.885 17.774 11.460 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -4.687 16.253 11.121 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -5.337 18.299 13.156 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -6.375 17.086 12.435 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -5.153 16.990 15.024 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -6.114 15.736 14.265 1.00 3.06 H new ATOM 438 N LYS A 29 -1.391 17.649 12.341 1.00 3.87 N ATOM 439 CA LYS A 29 -0.324 18.614 12.743 1.00 4.17 C ATOM 440 C LYS A 29 -0.969 19.910 13.252 1.00 3.92 C ATOM 441 O LYS A 29 -0.553 20.469 14.248 1.00 4.24 O ATOM 442 CB LYS A 29 0.482 18.859 11.461 1.00 4.89 C ATOM 443 CG LYS A 29 1.632 19.828 11.738 1.00 5.31 C ATOM 444 CD LYS A 29 2.672 19.712 10.620 1.00 6.11 C ATOM 445 CE LYS A 29 2.068 20.200 9.299 1.00 6.67 C ATOM 446 NZ LYS A 29 2.922 19.600 8.233 1.00 7.38 N ATOM 0 H LYS A 29 -1.439 17.451 11.342 1.00 3.87 H new ATOM 0 HA LYS A 29 0.310 18.241 13.548 1.00 4.17 H new ATOM 0 HB2 LYS A 29 0.875 17.915 11.084 1.00 4.89 H new ATOM 0 HB3 LYS A 29 -0.168 19.266 10.686 1.00 4.89 H new ATOM 0 HG2 LYS A 29 1.256 20.849 11.796 1.00 5.31 H new ATOM 0 HG3 LYS A 29 2.090 19.602 12.701 1.00 5.31 H new ATOM 0 HD2 LYS A 29 3.554 20.303 10.868 1.00 6.11 H new ATOM 0 HD3 LYS A 29 2.999 18.677 10.521 1.00 6.11 H new ATOM 0 HE2 LYS A 29 1.031 19.881 9.199 1.00 6.67 H new ATOM 0 HE3 LYS A 29 2.074 21.288 9.242 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 2.568 19.891 7.300 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 3.902 19.927 8.349 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 2.892 18.563 8.307 1.00 7.38 H new ATOM 460 N THR A 30 -2.003 20.359 12.574 1.00 3.73 N ATOM 461 CA THR A 30 -2.763 21.602 12.970 1.00 3.92 C ATOM 462 C THR A 30 -1.875 22.721 13.548 1.00 4.29 C ATOM 463 O THR A 30 -2.336 23.511 14.352 1.00 4.57 O ATOM 464 CB THR A 30 -3.784 21.131 14.019 1.00 3.99 C ATOM 465 OG1 THR A 30 -4.611 22.225 14.390 1.00 4.20 O ATOM 466 CG2 THR A 30 -3.069 20.592 15.262 1.00 4.44 C ATOM 0 H THR A 30 -2.365 19.903 11.736 1.00 3.73 H new ATOM 0 HA THR A 30 -3.224 22.049 12.089 1.00 3.92 H new ATOM 0 HB THR A 30 -4.389 20.333 13.589 1.00 3.99 H new ATOM 0 HG1 THR A 30 -4.057 23.022 14.526 1.00 4.20 H new ATOM 0 HG21 THR A 30 -3.808 20.264 15.993 1.00 4.44 H new ATOM 0 HG22 THR A 30 -2.437 19.750 14.981 1.00 4.44 H new ATOM 0 HG23 THR A 30 -2.453 21.379 15.697 1.00 4.44 H new ATOM 474 N ARG A 31 -0.625 22.807 13.159 1.00 4.63 N ATOM 475 CA ARG A 31 0.244 23.889 13.708 1.00 5.24 C ATOM 476 C ARG A 31 -0.186 25.258 13.166 1.00 5.26 C ATOM 477 O ARG A 31 -0.186 26.242 13.883 1.00 5.68 O ATOM 478 CB ARG A 31 1.674 23.547 13.278 1.00 5.68 C ATOM 479 CG ARG A 31 2.148 22.311 14.050 1.00 6.06 C ATOM 480 CD ARG A 31 3.673 22.180 13.950 1.00 6.74 C ATOM 481 NE ARG A 31 3.973 21.999 12.502 1.00 7.24 N ATOM 482 CZ ARG A 31 5.209 21.829 12.113 1.00 8.20 C ATOM 483 NH1 ARG A 31 5.962 22.866 11.865 1.00 8.74 N ATOM 484 NH2 ARG A 31 5.695 20.624 11.980 1.00 8.82 N ATOM 0 H ARG A 31 -0.175 22.180 12.492 1.00 4.63 H new ATOM 0 HA ARG A 31 0.167 23.949 14.794 1.00 5.24 H new ATOM 0 HB2 ARG A 31 1.709 23.356 12.205 1.00 5.68 H new ATOM 0 HB3 ARG A 31 2.337 24.390 13.474 1.00 5.68 H new ATOM 0 HG2 ARG A 31 1.850 22.389 15.095 1.00 6.06 H new ATOM 0 HG3 ARG A 31 1.671 21.417 13.648 1.00 6.06 H new ATOM 0 HD2 ARG A 31 4.168 23.068 14.343 1.00 6.74 H new ATOM 0 HD3 ARG A 31 4.031 21.331 14.532 1.00 6.74 H new ATOM 0 HE ARG A 31 3.217 22.008 11.817 1.00 7.24 H new ATOM 0 HH11 ARG A 31 5.586 23.808 11.975 1.00 8.74 H new ATOM 0 HH12 ARG A 31 6.927 22.735 11.561 1.00 8.74 H new ATOM 0 HH21 ARG A 31 5.110 19.813 12.180 1.00 8.82 H new ATOM 0 HH22 ARG A 31 6.660 20.494 11.676 1.00 8.82 H new ATOM 498 N ARG A 32 -0.539 25.332 11.905 1.00 5.15 N ATOM 499 CA ARG A 32 -0.955 26.643 11.316 1.00 5.44 C ATOM 500 C ARG A 32 -2.229 27.172 11.991 1.00 5.23 C ATOM 501 O ARG A 32 -2.253 28.275 12.504 1.00 5.46 O ATOM 502 CB ARG A 32 -1.222 26.353 9.837 1.00 5.71 C ATOM 503 CG ARG A 32 -1.421 27.672 9.088 1.00 6.10 C ATOM 504 CD ARG A 32 -0.065 28.349 8.881 1.00 6.55 C ATOM 505 NE ARG A 32 -0.385 29.771 8.574 1.00 6.95 N ATOM 506 CZ ARG A 32 -0.627 30.612 9.543 1.00 7.33 C ATOM 507 NH1 ARG A 32 0.142 30.635 10.598 1.00 7.82 N ATOM 508 NH2 ARG A 32 -1.637 31.433 9.455 1.00 7.51 N ATOM 0 H ARG A 32 -0.557 24.542 11.260 1.00 5.15 H new ATOM 0 HA ARG A 32 -0.188 27.405 11.457 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -0.387 25.800 9.407 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -2.107 25.725 9.732 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -1.898 27.488 8.126 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -2.084 28.327 9.653 1.00 6.10 H new ATOM 0 HD2 ARG A 32 0.556 28.268 9.773 1.00 6.55 H new ATOM 0 HD3 ARG A 32 0.487 27.884 8.065 1.00 6.55 H new ATOM 0 HE ARG A 32 -0.415 30.088 7.605 1.00 6.95 H new ATOM 0 HH11 ARG A 32 0.933 29.995 10.666 1.00 7.82 H new ATOM 0 HH12 ARG A 32 -0.049 31.293 11.354 1.00 7.82 H new ATOM 0 HH21 ARG A 32 -2.237 31.417 8.630 1.00 7.51 H new ATOM 0 HH22 ARG A 32 -1.827 32.090 10.211 1.00 7.51 H new ATOM 522 N TYR A 33 -3.284 26.395 11.991 1.00 5.08 N ATOM 523 CA TYR A 33 -4.559 26.843 12.627 1.00 5.04 C ATOM 524 C TYR A 33 -5.433 25.622 12.968 1.00 5.16 C ATOM 525 O TYR A 33 -5.144 24.525 12.533 1.00 5.30 O ATOM 526 CB TYR A 33 -5.251 27.709 11.567 1.00 5.17 C ATOM 527 CG TYR A 33 -5.041 29.190 11.842 1.00 5.45 C ATOM 528 CD1 TYR A 33 -5.184 29.708 13.140 1.00 5.78 C ATOM 529 CD2 TYR A 33 -4.717 30.051 10.785 1.00 5.86 C ATOM 530 CE1 TYR A 33 -5.000 31.075 13.375 1.00 6.42 C ATOM 531 CE2 TYR A 33 -4.537 31.420 11.022 1.00 6.49 C ATOM 532 CZ TYR A 33 -4.678 31.931 12.317 1.00 6.74 C ATOM 533 OH TYR A 33 -4.502 33.280 12.550 1.00 7.61 O ATOM 0 H TYR A 33 -3.316 25.464 11.575 1.00 5.08 H new ATOM 0 HA TYR A 33 -4.388 27.390 13.554 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -4.861 27.461 10.580 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -6.318 27.487 11.553 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -5.436 29.050 13.958 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -4.606 29.658 9.785 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -5.107 31.470 14.375 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -4.289 32.081 10.205 1.00 6.49 H new ATOM 0 HH TYR A 33 -4.282 33.731 11.708 1.00 7.61 H new ATOM 543 N PRO A 34 -6.484 25.843 13.733 1.00 5.49 N ATOM 544 CA PRO A 34 -7.387 24.727 14.108 1.00 5.92 C ATOM 545 C PRO A 34 -8.265 24.331 12.918 1.00 5.57 C ATOM 546 O PRO A 34 -8.355 23.172 12.559 1.00 5.81 O ATOM 547 CB PRO A 34 -8.234 25.309 15.236 1.00 6.70 C ATOM 548 CG PRO A 34 -8.217 26.787 15.015 1.00 6.61 C ATOM 549 CD PRO A 34 -6.925 27.121 14.315 1.00 5.90 C ATOM 0 HA PRO A 34 -6.852 23.826 14.407 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -9.251 24.918 15.207 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -7.821 25.052 16.212 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -9.071 27.095 14.412 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -8.288 27.318 15.964 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -7.074 27.878 13.545 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -6.186 27.516 15.012 1.00 5.90 H new ATOM 557 N GLY A 35 -8.909 25.291 12.305 1.00 5.33 N ATOM 558 CA GLY A 35 -9.783 24.988 11.134 1.00 5.19 C ATOM 559 C GLY A 35 -11.250 25.220 11.503 1.00 4.76 C ATOM 560 O GLY A 35 -12.032 24.291 11.581 1.00 4.88 O ATOM 0 H GLY A 35 -8.866 26.276 12.567 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -9.507 25.621 10.290 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -9.638 23.955 10.819 1.00 5.19 H new ATOM 564 N ASP A 36 -11.630 26.455 11.719 1.00 4.69 N ATOM 565 CA ASP A 36 -13.051 26.757 12.070 1.00 4.67 C ATOM 566 C ASP A 36 -13.914 26.687 10.808 1.00 4.10 C ATOM 567 O ASP A 36 -13.458 27.004 9.731 1.00 4.44 O ATOM 568 CB ASP A 36 -13.032 28.179 12.632 1.00 5.56 C ATOM 569 CG ASP A 36 -12.275 28.194 13.961 1.00 6.13 C ATOM 570 OD1 ASP A 36 -12.623 27.408 14.828 1.00 6.33 O ATOM 571 OD2 ASP A 36 -11.364 28.994 14.092 1.00 6.62 O ATOM 0 H ASP A 36 -11.016 27.268 11.667 1.00 4.69 H new ATOM 0 HA ASP A 36 -13.465 26.049 12.788 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -12.555 28.855 11.922 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -14.051 28.537 12.778 1.00 5.56 H new ATOM 576 N VAL A 37 -15.151 26.266 10.938 1.00 3.72 N ATOM 577 CA VAL A 37 -16.066 26.152 9.751 1.00 3.62 C ATOM 578 C VAL A 37 -15.468 25.194 8.707 1.00 2.97 C ATOM 579 O VAL A 37 -15.842 24.037 8.650 1.00 3.19 O ATOM 580 CB VAL A 37 -16.228 27.575 9.196 1.00 4.22 C ATOM 581 CG1 VAL A 37 -17.172 27.548 7.991 1.00 4.61 C ATOM 582 CG2 VAL A 37 -16.820 28.479 10.285 1.00 4.89 C ATOM 0 H VAL A 37 -15.572 25.993 11.826 1.00 3.72 H new ATOM 0 HA VAL A 37 -17.037 25.739 10.024 1.00 3.62 H new ATOM 0 HB VAL A 37 -15.256 27.960 8.888 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -17.287 28.558 7.597 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -16.757 26.902 7.218 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -18.145 27.166 8.300 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -16.937 29.490 9.895 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -17.793 28.093 10.589 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -16.152 28.497 11.146 1.00 4.89 H new ATOM 592 N LYS A 38 -14.536 25.646 7.898 1.00 2.51 N ATOM 593 CA LYS A 38 -13.920 24.730 6.889 1.00 2.08 C ATOM 594 C LYS A 38 -12.848 23.867 7.557 1.00 1.89 C ATOM 595 O LYS A 38 -11.832 24.361 8.009 1.00 2.21 O ATOM 596 CB LYS A 38 -13.282 25.634 5.833 1.00 2.37 C ATOM 597 CG LYS A 38 -14.368 26.297 4.985 1.00 2.95 C ATOM 598 CD LYS A 38 -13.709 27.195 3.936 1.00 3.66 C ATOM 599 CE LYS A 38 -14.780 27.798 3.020 1.00 4.47 C ATOM 600 NZ LYS A 38 -14.664 27.040 1.741 1.00 5.23 N ATOM 0 H LYS A 38 -14.180 26.602 7.894 1.00 2.51 H new ATOM 0 HA LYS A 38 -14.659 24.061 6.448 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -12.671 26.396 6.316 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -12.618 25.050 5.196 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -14.980 25.538 4.498 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -15.033 26.885 5.618 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -13.147 27.990 4.426 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -12.996 26.618 3.346 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -15.775 27.692 3.453 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -14.612 28.864 2.864 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -15.568 27.083 1.229 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -13.914 27.460 1.156 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -14.429 26.048 1.946 1.00 5.23 H new ATOM 614 N ARG A 39 -13.073 22.582 7.620 1.00 1.82 N ATOM 615 CA ARG A 39 -12.082 21.669 8.258 1.00 2.18 C ATOM 616 C ARG A 39 -10.826 21.562 7.390 1.00 2.05 C ATOM 617 O ARG A 39 -9.716 21.532 7.887 1.00 2.60 O ATOM 618 CB ARG A 39 -12.789 20.314 8.348 1.00 2.64 C ATOM 619 CG ARG A 39 -13.907 20.391 9.390 1.00 3.18 C ATOM 620 CD ARG A 39 -14.773 19.130 9.309 1.00 3.80 C ATOM 621 NE ARG A 39 -15.662 19.187 10.505 1.00 4.27 N ATOM 622 CZ ARG A 39 -16.395 18.153 10.823 1.00 4.66 C ATOM 623 NH1 ARG A 39 -15.828 17.011 11.103 1.00 5.15 N ATOM 624 NH2 ARG A 39 -17.695 18.263 10.864 1.00 4.95 N ATOM 0 H ARG A 39 -13.907 22.123 7.254 1.00 1.82 H new ATOM 0 HA ARG A 39 -11.762 22.027 9.237 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -13.201 20.041 7.376 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -12.075 19.537 8.621 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -13.481 20.488 10.389 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -14.519 21.276 9.217 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -15.354 19.110 8.387 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -14.159 18.230 9.318 1.00 3.80 H new ATOM 0 HE ARG A 39 -15.698 20.033 11.074 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -14.812 16.925 11.074 1.00 5.15 H new ATOM 0 HH12 ARG A 39 -16.401 16.204 11.351 1.00 5.15 H new ATOM 0 HH21 ARG A 39 -18.138 19.156 10.648 1.00 4.95 H new ATOM 0 HH22 ARG A 39 -18.268 17.456 11.112 1.00 4.95 H new ATOM 638 N GLY A 40 -11.002 21.500 6.096 1.00 1.61 N ATOM 639 CA GLY A 40 -9.833 21.389 5.175 1.00 1.60 C ATOM 640 C GLY A 40 -9.718 19.949 4.673 1.00 1.44 C ATOM 641 O GLY A 40 -9.554 19.707 3.492 1.00 1.40 O ATOM 0 H GLY A 40 -11.912 21.522 5.635 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -9.953 22.071 4.333 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -8.919 21.680 5.693 1.00 1.60 H new ATOM 645 N ILE A 41 -9.811 18.992 5.562 1.00 1.46 N ATOM 646 CA ILE A 41 -9.715 17.558 5.142 1.00 1.41 C ATOM 647 C ILE A 41 -10.960 17.162 4.344 1.00 1.15 C ATOM 648 O ILE A 41 -10.878 16.448 3.363 1.00 1.07 O ATOM 649 CB ILE A 41 -9.631 16.764 6.455 1.00 1.67 C ATOM 650 CG1 ILE A 41 -8.375 17.183 7.236 1.00 2.11 C ATOM 651 CG2 ILE A 41 -9.571 15.260 6.157 1.00 1.90 C ATOM 652 CD1 ILE A 41 -7.110 16.909 6.409 1.00 2.49 C ATOM 0 H ILE A 41 -9.949 19.141 6.562 1.00 1.46 H new ATOM 0 HA ILE A 41 -8.855 17.367 4.500 1.00 1.41 H new ATOM 0 HB ILE A 41 -10.518 16.975 7.053 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -8.431 18.243 7.485 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -8.326 16.636 8.178 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -9.512 14.706 7.094 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -10.468 14.961 5.614 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -8.691 15.044 5.551 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -6.231 17.212 6.978 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -7.047 15.845 6.183 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -7.153 17.476 5.479 1.00 2.49 H new ATOM 664 N VAL A 42 -12.108 17.623 4.763 1.00 1.09 N ATOM 665 CA VAL A 42 -13.368 17.281 4.035 1.00 0.95 C ATOM 666 C VAL A 42 -13.331 17.870 2.618 1.00 0.76 C ATOM 667 O VAL A 42 -13.762 17.248 1.667 1.00 0.70 O ATOM 668 CB VAL A 42 -14.489 17.906 4.877 1.00 1.06 C ATOM 669 CG1 VAL A 42 -15.831 17.839 4.134 1.00 1.33 C ATOM 670 CG2 VAL A 42 -14.608 17.150 6.204 1.00 1.72 C ATOM 0 H VAL A 42 -12.229 18.223 5.579 1.00 1.09 H new ATOM 0 HA VAL A 42 -13.512 16.207 3.917 1.00 0.95 H new ATOM 0 HB VAL A 42 -14.244 18.952 5.061 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -16.611 18.288 4.750 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -15.753 18.384 3.193 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -16.083 16.798 3.931 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -15.403 17.592 6.804 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -14.840 16.103 6.007 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -13.665 17.216 6.746 1.00 1.72 H new ATOM 680 N GLU A 43 -12.834 19.072 2.484 1.00 0.80 N ATOM 681 CA GLU A 43 -12.780 19.726 1.141 1.00 0.81 C ATOM 682 C GLU A 43 -11.940 18.910 0.153 1.00 0.77 C ATOM 683 O GLU A 43 -12.293 18.777 -1.004 1.00 0.77 O ATOM 684 CB GLU A 43 -12.126 21.088 1.386 1.00 1.09 C ATOM 685 CG GLU A 43 -13.091 21.987 2.166 1.00 1.81 C ATOM 686 CD GLU A 43 -12.452 23.361 2.422 1.00 2.31 C ATOM 687 OE1 GLU A 43 -11.265 23.510 2.171 1.00 2.70 O ATOM 688 OE2 GLU A 43 -13.166 24.244 2.869 1.00 2.92 O ATOM 0 H GLU A 43 -12.461 19.632 3.251 1.00 0.80 H new ATOM 0 HA GLU A 43 -13.775 19.811 0.703 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -11.198 20.962 1.944 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -11.866 21.554 0.436 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -14.018 22.108 1.606 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -13.350 21.517 3.114 1.00 1.81 H new ATOM 695 N GLN A 44 -10.826 18.379 0.592 1.00 0.82 N ATOM 696 CA GLN A 44 -9.957 17.588 -0.334 1.00 0.88 C ATOM 697 C GLN A 44 -10.697 16.353 -0.857 1.00 0.72 C ATOM 698 O GLN A 44 -10.591 16.007 -2.019 1.00 0.77 O ATOM 699 CB GLN A 44 -8.740 17.178 0.499 1.00 1.02 C ATOM 700 CG GLN A 44 -7.688 16.552 -0.419 1.00 1.35 C ATOM 701 CD GLN A 44 -6.377 16.375 0.346 1.00 1.58 C ATOM 702 OE1 GLN A 44 -6.379 16.198 1.548 1.00 1.78 O ATOM 703 NE2 GLN A 44 -5.247 16.420 -0.306 1.00 2.25 N ATOM 0 H GLN A 44 -10.481 18.458 1.549 1.00 0.82 H new ATOM 0 HA GLN A 44 -9.670 18.170 -1.210 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -8.324 18.047 1.009 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -9.036 16.467 1.271 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -8.039 15.588 -0.786 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -7.529 17.186 -1.291 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -5.246 16.569 -1.315 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -4.365 16.307 0.194 1.00 2.25 H new ATOM 712 N CYS A 45 -11.441 15.687 -0.011 1.00 0.61 N ATOM 713 CA CYS A 45 -12.186 14.471 -0.462 1.00 0.57 C ATOM 714 C CYS A 45 -13.513 14.873 -1.112 1.00 0.57 C ATOM 715 O CYS A 45 -14.021 14.186 -1.979 1.00 0.88 O ATOM 716 CB CYS A 45 -12.429 13.642 0.807 1.00 0.65 C ATOM 717 SG CYS A 45 -10.858 13.245 1.642 1.00 0.80 S ATOM 0 H CYS A 45 -11.565 15.932 0.971 1.00 0.61 H new ATOM 0 HA CYS A 45 -11.628 13.904 -1.207 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -13.077 14.195 1.488 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -12.950 12.720 0.549 1.00 0.65 H new ATOM 722 N CYS A 46 -14.076 15.980 -0.701 1.00 0.61 N ATOM 723 CA CYS A 46 -15.369 16.430 -1.303 1.00 0.71 C ATOM 724 C CYS A 46 -15.134 16.934 -2.729 1.00 0.74 C ATOM 725 O CYS A 46 -15.884 16.631 -3.637 1.00 0.85 O ATOM 726 CB CYS A 46 -15.859 17.566 -0.400 1.00 0.81 C ATOM 727 SG CYS A 46 -16.886 16.895 0.939 1.00 1.17 S ATOM 0 H CYS A 46 -13.698 16.591 0.023 1.00 0.61 H new ATOM 0 HA CYS A 46 -16.100 15.624 -1.366 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -15.007 18.103 0.018 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -16.433 18.285 -0.985 1.00 0.81 H new ATOM 732 N THR A 47 -14.090 17.698 -2.925 1.00 0.72 N ATOM 733 CA THR A 47 -13.784 18.226 -4.289 1.00 0.83 C ATOM 734 C THR A 47 -13.123 17.138 -5.139 1.00 0.77 C ATOM 735 O THR A 47 -13.416 16.985 -6.309 1.00 0.89 O ATOM 736 CB THR A 47 -12.816 19.388 -4.059 1.00 0.92 C ATOM 737 OG1 THR A 47 -13.348 20.255 -3.066 1.00 1.23 O ATOM 738 CG2 THR A 47 -12.628 20.160 -5.365 1.00 1.59 C ATOM 0 H THR A 47 -13.434 17.980 -2.197 1.00 0.72 H new ATOM 0 HA THR A 47 -14.682 18.544 -4.819 1.00 0.83 H new ATOM 0 HB THR A 47 -11.853 19.001 -3.726 1.00 0.92 H new ATOM 0 HG1 THR A 47 -13.072 19.944 -2.179 1.00 1.23 H new ATOM 0 HG21 THR A 47 -11.938 20.988 -5.202 1.00 1.59 H new ATOM 0 HG22 THR A 47 -12.222 19.494 -6.126 1.00 1.59 H new ATOM 0 HG23 THR A 47 -13.590 20.549 -5.699 1.00 1.59 H new ATOM 746 N SER A 48 -12.229 16.386 -4.549 1.00 0.65 N ATOM 747 CA SER A 48 -11.532 15.302 -5.302 1.00 0.67 C ATOM 748 C SER A 48 -11.604 13.994 -4.512 1.00 0.57 C ATOM 749 O SER A 48 -11.996 13.981 -3.362 1.00 0.52 O ATOM 750 CB SER A 48 -10.084 15.774 -5.431 1.00 0.77 C ATOM 751 OG SER A 48 -10.032 16.897 -6.301 1.00 1.19 O ATOM 0 H SER A 48 -11.951 16.478 -3.572 1.00 0.65 H new ATOM 0 HA SER A 48 -11.983 15.115 -6.277 1.00 0.67 H new ATOM 0 HB2 SER A 48 -9.687 16.040 -4.451 1.00 0.77 H new ATOM 0 HB3 SER A 48 -9.460 14.969 -5.820 1.00 0.77 H new ATOM 0 HG SER A 48 -9.105 17.203 -6.385 1.00 1.19 H new ATOM 757 N ILE A 49 -11.239 12.897 -5.122 1.00 0.67 N ATOM 758 CA ILE A 49 -11.300 11.585 -4.408 1.00 0.66 C ATOM 759 C ILE A 49 -10.003 11.341 -3.629 1.00 0.64 C ATOM 760 O ILE A 49 -8.930 11.260 -4.198 1.00 0.74 O ATOM 761 CB ILE A 49 -11.471 10.542 -5.519 1.00 0.80 C ATOM 762 CG1 ILE A 49 -12.763 10.829 -6.293 1.00 0.94 C ATOM 763 CG2 ILE A 49 -11.550 9.142 -4.901 1.00 1.19 C ATOM 764 CD1 ILE A 49 -12.811 9.965 -7.556 1.00 0.99 C ATOM 0 H ILE A 49 -10.901 12.852 -6.083 1.00 0.67 H new ATOM 0 HA ILE A 49 -12.112 11.545 -3.682 1.00 0.66 H new ATOM 0 HB ILE A 49 -10.619 10.592 -6.197 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -13.629 10.620 -5.665 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -12.811 11.884 -6.561 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -11.672 8.402 -5.692 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -10.633 8.936 -4.349 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -12.402 9.091 -4.222 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -13.731 10.172 -8.103 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -11.953 10.196 -8.188 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -12.784 8.912 -7.277 1.00 0.99 H new ATOM 776 N CYS A 50 -10.102 11.216 -2.329 1.00 0.63 N ATOM 777 CA CYS A 50 -8.886 10.966 -1.497 1.00 0.71 C ATOM 778 C CYS A 50 -8.452 9.506 -1.642 1.00 0.76 C ATOM 779 O CYS A 50 -9.275 8.615 -1.730 1.00 0.85 O ATOM 780 CB CYS A 50 -9.318 11.258 -0.057 1.00 0.74 C ATOM 781 SG CYS A 50 -9.469 13.045 0.180 1.00 0.90 S ATOM 0 H CYS A 50 -10.976 11.277 -1.807 1.00 0.63 H new ATOM 0 HA CYS A 50 -8.041 11.586 -1.797 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -10.270 10.771 0.154 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -8.589 10.848 0.642 1.00 0.74 H new ATOM 786 N SER A 51 -7.167 9.257 -1.673 1.00 0.79 N ATOM 787 CA SER A 51 -6.680 7.854 -1.819 1.00 0.89 C ATOM 788 C SER A 51 -6.706 7.132 -0.469 1.00 0.76 C ATOM 789 O SER A 51 -6.451 7.718 0.567 1.00 0.66 O ATOM 790 CB SER A 51 -5.246 7.983 -2.330 1.00 1.04 C ATOM 791 OG SER A 51 -4.420 8.474 -1.285 1.00 1.01 O ATOM 0 H SER A 51 -6.436 9.965 -1.604 1.00 0.79 H new ATOM 0 HA SER A 51 -7.305 7.273 -2.497 1.00 0.89 H new ATOM 0 HB2 SER A 51 -4.881 7.015 -2.674 1.00 1.04 H new ATOM 0 HB3 SER A 51 -5.211 8.658 -3.185 1.00 1.04 H new ATOM 0 HG SER A 51 -3.506 8.141 -1.406 1.00 1.01 H new ATOM 797 N LEU A 52 -7.008 5.861 -0.482 1.00 0.80 N ATOM 798 CA LEU A 52 -7.053 5.072 0.786 1.00 0.76 C ATOM 799 C LEU A 52 -5.681 5.097 1.471 1.00 0.65 C ATOM 800 O LEU A 52 -5.579 5.041 2.682 1.00 0.59 O ATOM 801 CB LEU A 52 -7.417 3.644 0.362 1.00 0.92 C ATOM 802 CG LEU A 52 -7.495 2.743 1.597 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.722 3.125 2.427 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.612 1.283 1.156 1.00 1.25 C ATOM 0 H LEU A 52 -7.228 5.330 -1.325 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.773 5.477 1.497 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -8.373 3.642 -0.162 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.671 3.260 -0.334 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.595 2.869 2.198 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.780 2.485 3.307 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.640 4.166 2.740 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.622 2.997 1.826 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.668 0.641 2.035 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -8.513 1.155 0.556 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.739 1.011 0.563 1.00 1.25 H new ATOM 816 N TYR A 53 -4.631 5.155 0.695 1.00 0.69 N ATOM 817 CA TYR A 53 -3.252 5.155 1.277 1.00 0.69 C ATOM 818 C TYR A 53 -3.067 6.344 2.228 1.00 0.61 C ATOM 819 O TYR A 53 -2.456 6.217 3.274 1.00 0.60 O ATOM 820 CB TYR A 53 -2.322 5.283 0.071 1.00 0.85 C ATOM 821 CG TYR A 53 -0.877 5.280 0.516 1.00 0.95 C ATOM 822 CD1 TYR A 53 -0.234 6.484 0.828 1.00 1.02 C ATOM 823 CD2 TYR A 53 -0.179 4.070 0.604 1.00 1.06 C ATOM 824 CE1 TYR A 53 1.107 6.477 1.229 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.161 4.063 1.006 1.00 1.19 C ATOM 826 CZ TYR A 53 1.805 5.266 1.319 1.00 1.25 C ATOM 827 OH TYR A 53 3.127 5.258 1.712 1.00 1.43 O ATOM 0 H TYR A 53 -4.667 5.203 -0.323 1.00 0.69 H new ATOM 0 HA TYR A 53 -3.051 4.257 1.861 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.498 4.459 -0.621 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.541 6.204 -0.469 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.772 7.418 0.759 1.00 1.02 H new ATOM 0 HD2 TYR A 53 -0.675 3.142 0.362 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.604 7.406 1.469 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.699 3.129 1.075 1.00 1.19 H new ATOM 0 HH TYR A 53 3.460 4.336 1.722 1.00 1.43 H new ATOM 837 N GLN A 54 -3.587 7.493 1.876 1.00 0.62 N ATOM 838 CA GLN A 54 -3.434 8.684 2.768 1.00 0.64 C ATOM 839 C GLN A 54 -4.242 8.497 4.055 1.00 0.52 C ATOM 840 O GLN A 54 -3.777 8.809 5.134 1.00 0.57 O ATOM 841 CB GLN A 54 -3.988 9.862 1.963 1.00 0.77 C ATOM 842 CG GLN A 54 -3.043 10.180 0.804 1.00 0.95 C ATOM 843 CD GLN A 54 -3.603 11.357 0.002 1.00 1.21 C ATOM 844 OE1 GLN A 54 -4.758 11.354 -0.376 1.00 1.48 O ATOM 845 NE2 GLN A 54 -2.829 12.371 -0.273 1.00 1.58 N ATOM 0 H GLN A 54 -4.108 7.658 1.015 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.396 8.840 3.063 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -4.980 9.620 1.581 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -4.098 10.735 2.606 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -2.051 10.424 1.185 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.932 9.307 0.161 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -1.860 12.373 0.044 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -3.193 13.161 -0.805 1.00 1.58 H new ATOM 854 N LEU A 55 -5.443 7.983 3.950 1.00 0.47 N ATOM 855 CA LEU A 55 -6.276 7.772 5.175 1.00 0.50 C ATOM 856 C LEU A 55 -5.594 6.775 6.113 1.00 0.49 C ATOM 857 O LEU A 55 -5.564 6.959 7.315 1.00 0.58 O ATOM 858 CB LEU A 55 -7.606 7.205 4.672 1.00 0.60 C ATOM 859 CG LEU A 55 -8.380 8.290 3.921 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.595 7.664 3.232 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.848 9.365 4.909 1.00 0.80 C ATOM 0 H LEU A 55 -5.881 7.701 3.073 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.416 8.696 5.735 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.424 6.354 4.015 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.197 6.839 5.512 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.732 8.746 3.172 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.147 8.436 2.696 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -9.261 6.902 2.528 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.243 7.208 3.981 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.399 10.137 4.372 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.496 8.912 5.660 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -7.982 9.811 5.398 1.00 0.80 H new ATOM 873 N GLU A 56 -5.050 5.720 5.565 1.00 0.47 N ATOM 874 CA GLU A 56 -4.365 4.695 6.411 1.00 0.57 C ATOM 875 C GLU A 56 -3.202 5.325 7.180 1.00 0.60 C ATOM 876 O GLU A 56 -2.983 5.028 8.340 1.00 0.71 O ATOM 877 CB GLU A 56 -3.848 3.641 5.429 1.00 0.64 C ATOM 878 CG GLU A 56 -5.031 2.867 4.844 1.00 1.05 C ATOM 879 CD GLU A 56 -4.519 1.839 3.833 1.00 1.42 C ATOM 880 OE1 GLU A 56 -4.252 2.227 2.708 1.00 2.07 O ATOM 881 OE2 GLU A 56 -4.405 0.681 4.201 1.00 1.92 O ATOM 0 H GLU A 56 -5.050 5.522 4.564 1.00 0.47 H new ATOM 0 HA GLU A 56 -5.038 4.265 7.153 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -3.282 4.119 4.630 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -3.168 2.958 5.937 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.581 2.366 5.641 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.725 3.554 4.360 1.00 1.05 H new ATOM 888 N ASN A 57 -2.455 6.188 6.540 1.00 0.60 N ATOM 889 CA ASN A 57 -1.298 6.835 7.232 1.00 0.75 C ATOM 890 C ASN A 57 -1.790 7.734 8.370 1.00 0.82 C ATOM 891 O ASN A 57 -1.280 7.680 9.473 1.00 0.93 O ATOM 892 CB ASN A 57 -0.587 7.665 6.161 1.00 0.83 C ATOM 893 CG ASN A 57 0.676 8.299 6.756 1.00 1.27 C ATOM 894 OD1 ASN A 57 1.145 7.890 7.801 1.00 1.69 O ATOM 895 ND2 ASN A 57 1.252 9.287 6.130 1.00 1.93 N ATOM 0 H ASN A 57 -2.595 6.473 5.571 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.630 6.097 7.676 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.324 7.034 5.312 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.254 8.441 5.786 1.00 0.83 H new ATOM 0 HD21 ASN A 57 2.093 9.715 6.517 1.00 1.93 H new ATOM 0 HD22 ASN A 57 0.861 9.632 5.253 1.00 1.93 H new ATOM 902 N TYR A 58 -2.777 8.557 8.115 1.00 0.81 N ATOM 903 CA TYR A 58 -3.301 9.454 9.192 1.00 0.94 C ATOM 904 C TYR A 58 -3.824 8.629 10.369 1.00 0.94 C ATOM 905 O TYR A 58 -3.706 9.025 11.513 1.00 1.06 O ATOM 906 CB TYR A 58 -4.441 10.253 8.559 1.00 0.98 C ATOM 907 CG TYR A 58 -3.937 11.069 7.382 1.00 1.09 C ATOM 908 CD1 TYR A 58 -2.715 11.759 7.461 1.00 1.52 C ATOM 909 CD2 TYR A 58 -4.703 11.144 6.212 1.00 1.72 C ATOM 910 CE1 TYR A 58 -2.265 12.514 6.371 1.00 1.65 C ATOM 911 CE2 TYR A 58 -4.251 11.901 5.124 1.00 1.87 C ATOM 912 CZ TYR A 58 -3.032 12.585 5.203 1.00 1.46 C ATOM 913 OH TYR A 58 -2.588 13.332 4.131 1.00 1.68 O ATOM 0 H TYR A 58 -3.241 8.647 7.211 1.00 0.81 H new ATOM 0 HA TYR A 58 -2.519 10.108 9.578 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.227 9.574 8.227 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -4.885 10.915 9.303 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -2.123 11.707 8.363 1.00 1.52 H new ATOM 0 HD2 TYR A 58 -5.644 10.617 6.149 1.00 1.72 H new ATOM 0 HE1 TYR A 58 -1.325 13.042 6.432 1.00 1.65 H new ATOM 0 HE2 TYR A 58 -4.844 11.957 4.223 1.00 1.87 H new ATOM 0 HH TYR A 58 -3.238 13.274 3.400 1.00 1.68 H new ATOM 923 N CYS A 59 -4.400 7.488 10.093 1.00 0.86 N ATOM 924 CA CYS A 59 -4.935 6.634 11.193 1.00 0.93 C ATOM 925 C CYS A 59 -3.840 5.688 11.685 1.00 0.96 C ATOM 926 O CYS A 59 -3.968 4.480 11.621 1.00 1.24 O ATOM 927 CB CYS A 59 -6.090 5.849 10.565 1.00 0.92 C ATOM 928 SG CYS A 59 -6.923 4.867 11.840 1.00 1.04 S ATOM 0 H CYS A 59 -4.523 7.111 9.153 1.00 0.86 H new ATOM 0 HA CYS A 59 -5.269 7.216 12.052 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -6.798 6.535 10.099 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -5.713 5.196 9.777 1.00 0.92 H new ATOM 933 N ASN A 60 -2.763 6.242 12.179 1.00 1.04 N ATOM 934 CA ASN A 60 -1.642 5.391 12.686 1.00 1.11 C ATOM 935 C ASN A 60 -2.095 4.603 13.918 1.00 1.36 C ATOM 936 O ASN A 60 -1.288 3.861 14.452 1.00 1.95 O ATOM 937 CB ASN A 60 -0.527 6.370 13.065 1.00 1.58 C ATOM 938 CG ASN A 60 0.145 6.900 11.797 1.00 1.94 C ATOM 939 OD1 ASN A 60 0.204 6.215 10.796 1.00 2.08 O ATOM 940 ND2 ASN A 60 0.658 8.101 11.799 1.00 2.56 N ATOM 941 OXT ASN A 60 -3.243 4.754 14.304 1.00 1.82 O ATOM 0 H ASN A 60 -2.610 7.248 12.254 1.00 1.04 H new ATOM 0 HA ASN A 60 -1.311 4.667 11.941 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.937 7.197 13.644 1.00 1.58 H new ATOM 0 HB3 ASN A 60 0.208 5.872 13.697 1.00 1.58 H new ATOM 0 HD21 ASN A 60 1.109 8.464 10.959 1.00 2.56 H new ATOM 0 HD22 ASN A 60 0.608 8.676 12.640 1.00 2.56 H new TER 948 ASN A 60