USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 428 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 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -26:sc= -0.0142 USER MOD Set 2.1: A 46 TYR OH : rot 180:sc= -1.95 USER MOD Set 2.2: A 51 LYS NZ :NH3+ 151:sc=-0.00936 (180deg=-0.0469) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 178:sc= 0.0788 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -126:sc= 0.0689 (180deg=-0.612) USER MOD Single : A 2 THR OG1 : rot 148:sc= 0.693 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.135 K(o=-0.14,f=-0.78) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.0184 (180deg=-0.454) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0211 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0359 USER MOD Single : A 26 THR OG1 : rot -160:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.2!) USER MOD Single : A 34 TYR OH : rot 30:sc= -0.0871 USER MOD Single : A 36 ASN : amide:sc= -0.188 K(o=-0.19,f=-0.91) USER MOD Single : A 38 ASN : amide:sc= 0.708 K(o=0.71,f=-0.26) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -14:sc= -0.0666! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.999 -1.793 2.205 1.00 0.00 N ATOM 2 CA MET A 1 15.546 -2.130 2.174 1.00 0.00 C ATOM 3 C MET A 1 14.726 -0.894 1.794 1.00 0.00 C ATOM 4 O MET A 1 15.269 0.141 1.457 1.00 0.00 O ATOM 5 CB MET A 1 15.211 -2.580 3.597 1.00 0.00 C ATOM 6 CG MET A 1 15.805 -3.967 3.849 1.00 0.00 C ATOM 7 SD MET A 1 15.532 -4.435 5.577 1.00 0.00 S ATOM 8 CE MET A 1 17.134 -5.231 5.855 1.00 0.00 C ATOM 0 H1 MET A 1 17.521 -2.453 1.594 1.00 0.00 H new ATOM 0 H2 MET A 1 17.137 -0.821 1.863 1.00 0.00 H new ATOM 0 H3 MET A 1 17.353 -1.871 3.180 1.00 0.00 H new ATOM 0 HA MET A 1 15.317 -2.902 1.440 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.609 -1.866 4.318 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.130 -2.605 3.736 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.343 -4.698 3.186 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.872 -3.964 3.626 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.184 -5.601 6.879 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.251 -6.064 5.162 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.933 -4.508 5.691 1.00 0.00 H new ATOM 20 N THR A 2 13.422 -0.999 1.845 1.00 0.00 N ATOM 21 CA THR A 2 12.556 0.164 1.488 1.00 0.00 C ATOM 22 C THR A 2 11.233 0.094 2.255 1.00 0.00 C ATOM 23 O THR A 2 10.420 -0.783 2.027 1.00 0.00 O ATOM 24 CB THR A 2 12.314 0.032 -0.015 1.00 0.00 C ATOM 25 OG1 THR A 2 13.549 -0.216 -0.672 1.00 0.00 O ATOM 26 CG2 THR A 2 11.700 1.326 -0.548 1.00 0.00 C ATOM 0 H THR A 2 12.919 -1.843 2.119 1.00 0.00 H new ATOM 0 HA THR A 2 13.019 1.117 1.743 1.00 0.00 H new ATOM 0 HB THR A 2 11.631 -0.796 -0.203 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.393 -0.777 -1.460 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.527 1.232 -1.620 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.753 1.514 -0.043 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.382 2.156 -0.362 1.00 0.00 H new ATOM 34 N THR A 3 11.020 1.008 3.165 1.00 0.00 N ATOM 35 CA THR A 3 9.762 1.004 3.960 1.00 0.00 C ATOM 36 C THR A 3 8.660 1.792 3.240 1.00 0.00 C ATOM 37 O THR A 3 8.438 2.958 3.508 1.00 0.00 O ATOM 38 CB THR A 3 10.122 1.660 5.301 1.00 0.00 C ATOM 39 OG1 THR A 3 8.963 1.711 6.122 1.00 0.00 O ATOM 40 CG2 THR A 3 10.650 3.083 5.080 1.00 0.00 C ATOM 0 H THR A 3 11.670 1.761 3.391 1.00 0.00 H new ATOM 0 HA THR A 3 9.375 -0.005 4.099 1.00 0.00 H new ATOM 0 HB THR A 3 10.899 1.069 5.785 1.00 0.00 H new ATOM 0 HG1 THR A 3 9.188 2.128 6.980 1.00 0.00 H new ATOM 0 HG21 THR A 3 10.900 3.532 6.041 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.541 3.047 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.885 3.683 4.588 1.00 0.00 H new ATOM 48 N PHE A 4 7.963 1.157 2.331 1.00 0.00 N ATOM 49 CA PHE A 4 6.868 1.861 1.593 1.00 0.00 C ATOM 50 C PHE A 4 5.707 2.165 2.546 1.00 0.00 C ATOM 51 O PHE A 4 5.653 1.658 3.650 1.00 0.00 O ATOM 52 CB PHE A 4 6.422 0.883 0.504 1.00 0.00 C ATOM 53 CG PHE A 4 7.520 0.721 -0.518 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.674 1.666 -1.539 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.380 -0.380 -0.447 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.691 1.509 -2.489 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.395 -0.538 -1.396 1.00 0.00 C ATOM 58 CZ PHE A 4 9.551 0.406 -2.417 1.00 0.00 C ATOM 0 H PHE A 4 8.104 0.182 2.068 1.00 0.00 H new ATOM 0 HA PHE A 4 7.199 2.811 1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.180 -0.083 0.947 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.515 1.249 0.022 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.009 2.515 -1.594 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.260 -1.109 0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.812 2.238 -3.277 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.058 -1.388 -1.341 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.335 0.284 -3.150 1.00 0.00 H new ATOM 68 N LYS A 5 4.779 2.988 2.124 1.00 0.00 N ATOM 69 CA LYS A 5 3.618 3.328 3.002 1.00 0.00 C ATOM 70 C LYS A 5 2.304 3.178 2.228 1.00 0.00 C ATOM 71 O LYS A 5 2.046 3.900 1.284 1.00 0.00 O ATOM 72 CB LYS A 5 3.839 4.787 3.402 1.00 0.00 C ATOM 73 CG LYS A 5 4.633 4.845 4.709 1.00 0.00 C ATOM 74 CD LYS A 5 5.297 6.216 4.842 1.00 0.00 C ATOM 75 CE LYS A 5 5.591 6.501 6.316 1.00 0.00 C ATOM 76 NZ LYS A 5 5.621 7.986 6.423 1.00 0.00 N ATOM 0 H LYS A 5 4.776 3.439 1.209 1.00 0.00 H new ATOM 0 HA LYS A 5 3.551 2.671 3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.377 5.313 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.880 5.291 3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.972 4.666 5.557 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.389 4.060 4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.221 6.242 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.645 6.989 4.434 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.823 6.074 6.961 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.542 6.064 6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.818 8.259 7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.366 8.364 5.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.700 8.374 6.134 1.00 0.00 H new ATOM 90 N LEU A 6 1.473 2.246 2.624 1.00 0.00 N ATOM 91 CA LEU A 6 0.173 2.044 1.918 1.00 0.00 C ATOM 92 C LEU A 6 -0.942 2.810 2.632 1.00 0.00 C ATOM 93 O LEU A 6 -1.355 2.437 3.715 1.00 0.00 O ATOM 94 CB LEU A 6 -0.097 0.531 2.006 1.00 0.00 C ATOM 95 CG LEU A 6 -0.925 -0.016 0.804 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.904 -1.075 1.319 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.732 1.083 0.080 1.00 0.00 C ATOM 0 H LEU A 6 1.641 1.615 3.408 1.00 0.00 H new ATOM 0 HA LEU A 6 0.208 2.402 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.854 0.001 2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.629 0.317 2.933 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.217 -0.433 0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.489 -1.465 0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.348 -1.889 1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.573 -0.626 2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.288 0.641 -0.747 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.429 1.544 0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.050 1.841 -0.305 1.00 0.00 H new ATOM 109 N ILE A 7 -1.446 3.864 2.035 1.00 0.00 N ATOM 110 CA ILE A 7 -2.550 4.629 2.691 1.00 0.00 C ATOM 111 C ILE A 7 -3.777 3.710 2.821 1.00 0.00 C ATOM 112 O ILE A 7 -3.800 2.629 2.259 1.00 0.00 O ATOM 113 CB ILE A 7 -2.801 5.857 1.776 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.264 7.035 2.636 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.863 5.574 0.700 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.091 7.545 3.475 1.00 0.00 C ATOM 0 H ILE A 7 -1.143 4.224 1.130 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.314 4.969 3.700 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.865 6.088 1.267 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.646 7.835 2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.082 6.725 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.004 6.463 0.085 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.533 4.747 0.072 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.806 5.312 1.180 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.420 8.384 4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.730 6.744 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.286 7.871 2.816 1.00 0.00 H new ATOM 128 N ILE A 8 -4.780 4.117 3.552 1.00 0.00 N ATOM 129 CA ILE A 8 -5.979 3.243 3.704 1.00 0.00 C ATOM 130 C ILE A 8 -7.261 4.036 3.435 1.00 0.00 C ATOM 131 O ILE A 8 -8.028 4.313 4.338 1.00 0.00 O ATOM 132 CB ILE A 8 -5.931 2.749 5.153 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.623 1.988 5.398 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.110 1.812 5.417 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.462 1.718 6.895 1.00 0.00 C ATOM 0 H ILE A 8 -4.822 5.008 4.046 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.977 2.415 2.995 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.986 3.607 5.822 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.628 1.048 4.847 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.777 2.569 5.029 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.073 1.462 6.449 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.045 2.347 5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.054 0.958 4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.532 1.177 7.069 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.438 2.665 7.435 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.302 1.120 7.249 1.00 0.00 H new ATOM 147 N ASN A 9 -7.510 4.386 2.196 1.00 0.00 N ATOM 148 CA ASN A 9 -8.757 5.140 1.871 1.00 0.00 C ATOM 149 C ASN A 9 -9.840 4.148 1.437 1.00 0.00 C ATOM 150 O ASN A 9 -10.494 4.321 0.427 1.00 0.00 O ATOM 151 CB ASN A 9 -8.376 6.083 0.723 1.00 0.00 C ATOM 152 CG ASN A 9 -8.407 7.533 1.212 1.00 0.00 C ATOM 153 OD1 ASN A 9 -9.292 7.919 1.950 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.470 8.358 0.830 1.00 0.00 N ATOM 0 H ASN A 9 -6.905 4.182 1.400 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.149 5.701 2.720 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.381 5.836 0.352 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.068 5.955 -0.110 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.481 9.326 1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.727 8.034 0.211 1.00 0.00 H new ATOM 161 N GLY A 10 -10.018 3.104 2.204 1.00 0.00 N ATOM 162 CA GLY A 10 -11.040 2.075 1.862 1.00 0.00 C ATOM 163 C GLY A 10 -12.274 2.256 2.740 1.00 0.00 C ATOM 164 O GLY A 10 -12.216 2.863 3.793 1.00 0.00 O ATOM 0 H GLY A 10 -9.494 2.920 3.059 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.316 2.159 0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.625 1.077 2.004 1.00 0.00 H new ATOM 168 N LYS A 11 -13.387 1.716 2.317 1.00 0.00 N ATOM 169 CA LYS A 11 -14.634 1.833 3.127 1.00 0.00 C ATOM 170 C LYS A 11 -14.620 0.826 4.290 1.00 0.00 C ATOM 171 O LYS A 11 -15.540 0.784 5.085 1.00 0.00 O ATOM 172 CB LYS A 11 -15.777 1.520 2.150 1.00 0.00 C ATOM 173 CG LYS A 11 -15.620 0.099 1.585 1.00 0.00 C ATOM 174 CD LYS A 11 -16.685 -0.821 2.189 1.00 0.00 C ATOM 175 CE LYS A 11 -16.579 -2.210 1.557 1.00 0.00 C ATOM 176 NZ LYS A 11 -17.134 -3.142 2.578 1.00 0.00 N ATOM 0 H LYS A 11 -13.486 1.198 1.444 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.741 2.822 3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.736 1.612 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.778 2.245 1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.715 0.117 0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.625 -0.284 1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.551 -0.890 3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.678 -0.407 2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.143 -2.264 0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.545 -2.457 1.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.095 -4.116 2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.573 -3.074 3.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.122 -2.887 2.780 1.00 0.00 H new ATOM 190 N THR A 12 -13.588 0.013 4.398 1.00 0.00 N ATOM 191 CA THR A 12 -13.531 -0.981 5.508 1.00 0.00 C ATOM 192 C THR A 12 -12.571 -0.503 6.601 1.00 0.00 C ATOM 193 O THR A 12 -12.820 -0.692 7.777 1.00 0.00 O ATOM 194 CB THR A 12 -13.012 -2.266 4.861 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.716 -2.500 3.649 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.228 -3.444 5.813 1.00 0.00 C ATOM 0 H THR A 12 -12.789 0.001 3.764 1.00 0.00 H new ATOM 0 HA THR A 12 -14.502 -1.126 5.982 1.00 0.00 H new ATOM 0 HB THR A 12 -11.947 -2.163 4.651 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.363 -3.305 3.216 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.858 -4.359 5.350 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.689 -3.264 6.743 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.292 -3.550 6.025 1.00 0.00 H new ATOM 204 N LEU A 13 -11.478 0.116 6.223 1.00 0.00 N ATOM 205 CA LEU A 13 -10.503 0.605 7.246 1.00 0.00 C ATOM 206 C LEU A 13 -10.053 2.033 6.922 1.00 0.00 C ATOM 207 O LEU A 13 -10.430 2.598 5.913 1.00 0.00 O ATOM 208 CB LEU A 13 -9.322 -0.368 7.173 1.00 0.00 C ATOM 209 CG LEU A 13 -9.286 -1.246 8.434 1.00 0.00 C ATOM 210 CD1 LEU A 13 -9.136 -0.374 9.685 1.00 0.00 C ATOM 211 CD2 LEU A 13 -10.576 -2.067 8.538 1.00 0.00 C ATOM 0 H LEU A 13 -11.220 0.303 5.254 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.940 0.637 8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.411 -0.995 6.286 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.388 0.187 7.079 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.432 -1.919 8.363 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.112 -1.009 10.570 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.209 0.196 9.622 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.980 0.312 9.754 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.542 -2.686 9.434 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.432 -1.394 8.594 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.673 -2.705 7.660 1.00 0.00 H new ATOM 223 N LYS A 14 -9.248 2.618 7.775 1.00 0.00 N ATOM 224 CA LYS A 14 -8.766 4.011 7.529 1.00 0.00 C ATOM 225 C LYS A 14 -7.462 4.264 8.292 1.00 0.00 C ATOM 226 O LYS A 14 -7.318 3.871 9.434 1.00 0.00 O ATOM 227 CB LYS A 14 -9.883 4.915 8.058 1.00 0.00 C ATOM 228 CG LYS A 14 -10.097 6.084 7.095 1.00 0.00 C ATOM 229 CD LYS A 14 -10.630 7.292 7.867 1.00 0.00 C ATOM 230 CE LYS A 14 -10.807 8.472 6.909 1.00 0.00 C ATOM 231 NZ LYS A 14 -12.015 8.136 6.106 1.00 0.00 N ATOM 0 H LYS A 14 -8.903 2.188 8.634 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.556 4.196 6.475 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.806 4.345 8.165 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.623 5.289 9.048 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.159 6.339 6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.801 5.800 6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.582 7.045 8.337 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.939 7.560 8.667 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.942 9.406 7.454 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.932 8.598 6.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.411 9.005 5.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.753 7.480 5.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.726 7.688 6.719 1.00 0.00 H new ATOM 245 N GLY A 15 -6.512 4.918 7.668 1.00 0.00 N ATOM 246 CA GLY A 15 -5.217 5.200 8.352 1.00 0.00 C ATOM 247 C GLY A 15 -4.057 4.870 7.411 1.00 0.00 C ATOM 248 O GLY A 15 -4.197 4.911 6.203 1.00 0.00 O ATOM 0 H GLY A 15 -6.581 5.268 6.712 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.171 6.248 8.648 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.139 4.607 9.263 1.00 0.00 H new ATOM 252 N GLU A 16 -2.912 4.543 7.958 1.00 0.00 N ATOM 253 CA GLU A 16 -1.735 4.209 7.101 1.00 0.00 C ATOM 254 C GLU A 16 -0.921 3.078 7.736 1.00 0.00 C ATOM 255 O GLU A 16 -0.991 2.846 8.928 1.00 0.00 O ATOM 256 CB GLU A 16 -0.910 5.496 7.044 1.00 0.00 C ATOM 257 CG GLU A 16 0.288 5.295 6.113 1.00 0.00 C ATOM 258 CD GLU A 16 1.152 6.557 6.113 1.00 0.00 C ATOM 259 OE1 GLU A 16 1.945 6.708 7.028 1.00 0.00 O ATOM 260 OE2 GLU A 16 1.006 7.352 5.199 1.00 0.00 O ATOM 0 H GLU A 16 -2.743 4.493 8.963 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.030 3.868 6.109 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.527 6.320 6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.566 5.765 8.043 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.877 4.438 6.441 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.056 5.077 5.102 1.00 0.00 H new ATOM 267 N THR A 17 -0.151 2.374 6.945 1.00 0.00 N ATOM 268 CA THR A 17 0.673 1.254 7.494 1.00 0.00 C ATOM 269 C THR A 17 2.018 1.176 6.764 1.00 0.00 C ATOM 270 O THR A 17 2.194 1.753 5.707 1.00 0.00 O ATOM 271 CB THR A 17 -0.151 -0.016 7.245 1.00 0.00 C ATOM 272 OG1 THR A 17 0.580 -1.146 7.699 1.00 0.00 O ATOM 273 CG2 THR A 17 -0.447 -0.169 5.749 1.00 0.00 C ATOM 0 H THR A 17 -0.057 2.527 5.941 1.00 0.00 H new ATOM 0 HA THR A 17 0.895 1.390 8.553 1.00 0.00 H new ATOM 0 HB THR A 17 -1.094 0.058 7.787 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.056 -1.959 7.543 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.032 -1.074 5.585 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.010 0.696 5.399 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.491 -0.238 5.198 1.00 0.00 H new ATOM 281 N THR A 18 2.965 0.465 7.323 1.00 0.00 N ATOM 282 CA THR A 18 4.302 0.342 6.669 1.00 0.00 C ATOM 283 C THR A 18 4.782 -1.111 6.717 1.00 0.00 C ATOM 284 O THR A 18 4.155 -1.960 7.323 1.00 0.00 O ATOM 285 CB THR A 18 5.230 1.240 7.490 1.00 0.00 C ATOM 286 OG1 THR A 18 5.001 1.015 8.874 1.00 0.00 O ATOM 287 CG2 THR A 18 4.952 2.706 7.155 1.00 0.00 C ATOM 0 H THR A 18 2.869 -0.036 8.206 1.00 0.00 H new ATOM 0 HA THR A 18 4.276 0.634 5.619 1.00 0.00 H new ATOM 0 HB THR A 18 6.268 1.007 7.251 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.596 1.588 9.401 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.613 3.345 7.740 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.129 2.876 6.093 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.915 2.943 7.393 1.00 0.00 H new ATOM 295 N THR A 19 5.888 -1.400 6.080 1.00 0.00 N ATOM 296 CA THR A 19 6.418 -2.797 6.081 1.00 0.00 C ATOM 297 C THR A 19 7.895 -2.807 5.677 1.00 0.00 C ATOM 298 O THR A 19 8.536 -1.775 5.607 1.00 0.00 O ATOM 299 CB THR A 19 5.567 -3.552 5.051 1.00 0.00 C ATOM 300 OG1 THR A 19 6.018 -4.896 4.966 1.00 0.00 O ATOM 301 CG2 THR A 19 5.690 -2.885 3.677 1.00 0.00 C ATOM 0 H THR A 19 6.448 -0.727 5.558 1.00 0.00 H new ATOM 0 HA THR A 19 6.360 -3.257 7.067 1.00 0.00 H new ATOM 0 HB THR A 19 4.523 -3.531 5.364 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.476 -5.382 4.310 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.082 -3.428 2.953 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.343 -1.854 3.741 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.732 -2.898 3.358 1.00 0.00 H new ATOM 309 N GLU A 20 8.434 -3.969 5.411 1.00 0.00 N ATOM 310 CA GLU A 20 9.872 -4.060 5.007 1.00 0.00 C ATOM 311 C GLU A 20 10.002 -4.759 3.647 1.00 0.00 C ATOM 312 O GLU A 20 9.892 -5.966 3.542 1.00 0.00 O ATOM 313 CB GLU A 20 10.557 -4.875 6.115 1.00 0.00 C ATOM 314 CG GLU A 20 9.894 -6.255 6.260 1.00 0.00 C ATOM 315 CD GLU A 20 9.379 -6.440 7.692 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.169 -6.822 8.539 1.00 0.00 O ATOM 317 OE2 GLU A 20 8.205 -6.196 7.915 1.00 0.00 O ATOM 0 H GLU A 20 7.941 -4.861 5.456 1.00 0.00 H new ATOM 0 HA GLU A 20 10.329 -3.077 4.896 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.615 -4.996 5.883 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.497 -4.336 7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.069 -6.348 5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.611 -7.040 6.018 1.00 0.00 H new ATOM 324 N ALA A 21 10.234 -4.000 2.605 1.00 0.00 N ATOM 325 CA ALA A 21 10.371 -4.604 1.246 1.00 0.00 C ATOM 326 C ALA A 21 11.594 -4.025 0.530 1.00 0.00 C ATOM 327 O ALA A 21 11.902 -2.855 0.661 1.00 0.00 O ATOM 328 CB ALA A 21 9.090 -4.214 0.508 1.00 0.00 C ATOM 0 H ALA A 21 10.335 -2.986 2.638 1.00 0.00 H new ATOM 0 HA ALA A 21 10.507 -5.685 1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.114 -4.622 -0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.227 -4.614 1.040 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.015 -3.128 0.459 1.00 0.00 H new ATOM 334 N VAL A 22 12.288 -4.836 -0.228 1.00 0.00 N ATOM 335 CA VAL A 22 13.493 -4.335 -0.961 1.00 0.00 C ATOM 336 C VAL A 22 13.088 -3.216 -1.930 1.00 0.00 C ATOM 337 O VAL A 22 13.849 -2.304 -2.191 1.00 0.00 O ATOM 338 CB VAL A 22 14.045 -5.552 -1.718 1.00 0.00 C ATOM 339 CG1 VAL A 22 12.992 -6.090 -2.692 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.297 -5.143 -2.500 1.00 0.00 C ATOM 0 H VAL A 22 12.073 -5.823 -0.372 1.00 0.00 H new ATOM 0 HA VAL A 22 14.243 -3.915 -0.291 1.00 0.00 H new ATOM 0 HB VAL A 22 14.297 -6.331 -0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.395 -6.953 -3.223 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.102 -6.388 -2.138 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.729 -5.313 -3.409 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.689 -6.007 -3.037 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.041 -4.358 -3.212 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.053 -4.773 -1.808 1.00 0.00 H new ATOM 350 N ASP A 23 11.891 -3.284 -2.457 1.00 0.00 N ATOM 351 CA ASP A 23 11.419 -2.230 -3.405 1.00 0.00 C ATOM 352 C ASP A 23 9.922 -2.403 -3.684 1.00 0.00 C ATOM 353 O ASP A 23 9.288 -3.306 -3.173 1.00 0.00 O ATOM 354 CB ASP A 23 12.236 -2.441 -4.686 1.00 0.00 C ATOM 355 CG ASP A 23 12.017 -3.859 -5.240 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.324 -4.636 -4.600 1.00 0.00 O ATOM 357 OD2 ASP A 23 12.549 -4.142 -6.301 1.00 0.00 O ATOM 0 H ASP A 23 11.218 -4.028 -2.270 1.00 0.00 H new ATOM 0 HA ASP A 23 11.554 -1.226 -3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.946 -1.703 -5.434 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.295 -2.285 -4.478 1.00 0.00 H new ATOM 362 N ALA A 24 9.355 -1.538 -4.488 1.00 0.00 N ATOM 363 CA ALA A 24 7.897 -1.634 -4.804 1.00 0.00 C ATOM 364 C ALA A 24 7.552 -3.015 -5.377 1.00 0.00 C ATOM 365 O ALA A 24 6.428 -3.471 -5.278 1.00 0.00 O ATOM 366 CB ALA A 24 7.639 -0.545 -5.848 1.00 0.00 C ATOM 0 H ALA A 24 9.843 -0.765 -4.941 1.00 0.00 H new ATOM 0 HA ALA A 24 7.283 -1.503 -3.913 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.586 -0.554 -6.130 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.894 0.428 -5.429 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.252 -0.733 -6.729 1.00 0.00 H new ATOM 372 N ALA A 25 8.509 -3.677 -5.978 1.00 0.00 N ATOM 373 CA ALA A 25 8.241 -5.029 -6.563 1.00 0.00 C ATOM 374 C ALA A 25 7.756 -5.998 -5.478 1.00 0.00 C ATOM 375 O ALA A 25 7.050 -6.949 -5.757 1.00 0.00 O ATOM 376 CB ALA A 25 9.582 -5.495 -7.133 1.00 0.00 C ATOM 0 H ALA A 25 9.465 -3.340 -6.089 1.00 0.00 H new ATOM 0 HA ALA A 25 7.464 -4.994 -7.326 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.464 -6.482 -7.580 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.919 -4.790 -7.893 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.320 -5.545 -6.332 1.00 0.00 H new ATOM 382 N THR A 26 8.131 -5.762 -4.246 1.00 0.00 N ATOM 383 CA THR A 26 7.697 -6.667 -3.139 1.00 0.00 C ATOM 384 C THR A 26 6.714 -5.945 -2.211 1.00 0.00 C ATOM 385 O THR A 26 5.886 -6.565 -1.571 1.00 0.00 O ATOM 386 CB THR A 26 8.982 -7.020 -2.388 1.00 0.00 C ATOM 387 OG1 THR A 26 9.961 -7.466 -3.316 1.00 0.00 O ATOM 388 CG2 THR A 26 8.694 -8.128 -1.374 1.00 0.00 C ATOM 0 H THR A 26 8.720 -4.980 -3.959 1.00 0.00 H new ATOM 0 HA THR A 26 7.184 -7.554 -3.512 1.00 0.00 H new ATOM 0 HB THR A 26 9.352 -6.139 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.648 -7.981 -2.844 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.610 -8.379 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.942 -7.785 -0.664 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.325 -9.011 -1.895 1.00 0.00 H new ATOM 396 N ALA A 27 6.802 -4.640 -2.134 1.00 0.00 N ATOM 397 CA ALA A 27 5.874 -3.873 -1.244 1.00 0.00 C ATOM 398 C ALA A 27 4.419 -4.105 -1.666 1.00 0.00 C ATOM 399 O ALA A 27 3.586 -4.484 -0.864 1.00 0.00 O ATOM 400 CB ALA A 27 6.258 -2.404 -1.432 1.00 0.00 C ATOM 0 H ALA A 27 7.476 -4.072 -2.648 1.00 0.00 H new ATOM 0 HA ALA A 27 5.956 -4.184 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.619 -1.778 -0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.299 -2.260 -1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.130 -2.125 -2.478 1.00 0.00 H new ATOM 406 N GLU A 28 4.112 -3.880 -2.919 1.00 0.00 N ATOM 407 CA GLU A 28 2.709 -4.087 -3.403 1.00 0.00 C ATOM 408 C GLU A 28 2.282 -5.540 -3.188 1.00 0.00 C ATOM 409 O GLU A 28 1.151 -5.810 -2.845 1.00 0.00 O ATOM 410 CB GLU A 28 2.744 -3.755 -4.897 1.00 0.00 C ATOM 411 CG GLU A 28 1.464 -3.012 -5.287 1.00 0.00 C ATOM 412 CD GLU A 28 1.661 -2.337 -6.646 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.210 -2.976 -7.529 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.259 -1.193 -6.781 1.00 0.00 O ATOM 0 H GLU A 28 4.771 -3.562 -3.629 1.00 0.00 H new ATOM 0 HA GLU A 28 1.995 -3.463 -2.865 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.616 -3.142 -5.123 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.838 -4.670 -5.481 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.626 -3.708 -5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.219 -2.266 -4.531 1.00 0.00 H new ATOM 421 N LYS A 29 3.179 -6.476 -3.382 1.00 0.00 N ATOM 422 CA LYS A 29 2.819 -7.919 -3.185 1.00 0.00 C ATOM 423 C LYS A 29 2.275 -8.145 -1.769 1.00 0.00 C ATOM 424 O LYS A 29 1.291 -8.835 -1.576 1.00 0.00 O ATOM 425 CB LYS A 29 4.123 -8.691 -3.389 1.00 0.00 C ATOM 426 CG LYS A 29 4.499 -8.675 -4.872 1.00 0.00 C ATOM 427 CD LYS A 29 5.360 -9.900 -5.197 1.00 0.00 C ATOM 428 CE LYS A 29 4.993 -10.433 -6.585 1.00 0.00 C ATOM 429 NZ LYS A 29 5.139 -11.912 -6.477 1.00 0.00 N ATOM 0 H LYS A 29 4.143 -6.306 -3.668 1.00 0.00 H new ATOM 0 HA LYS A 29 2.043 -8.245 -3.878 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.920 -8.243 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.008 -9.718 -3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.598 -8.678 -5.486 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.044 -7.761 -5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.416 -9.633 -5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.206 -10.675 -4.446 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.975 -10.155 -6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.652 -10.026 -7.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.904 -12.352 -7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.120 -12.146 -6.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.495 -12.272 -5.744 1.00 0.00 H new ATOM 443 N VAL A 30 2.907 -7.560 -0.783 1.00 0.00 N ATOM 444 CA VAL A 30 2.431 -7.727 0.623 1.00 0.00 C ATOM 445 C VAL A 30 1.253 -6.784 0.889 1.00 0.00 C ATOM 446 O VAL A 30 0.250 -7.176 1.456 1.00 0.00 O ATOM 447 CB VAL A 30 3.636 -7.355 1.496 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.252 -7.423 2.978 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.779 -8.335 1.225 1.00 0.00 C ATOM 0 H VAL A 30 3.734 -6.973 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 30 2.081 -8.738 0.830 1.00 0.00 H new ATOM 0 HB VAL A 30 3.952 -6.340 1.254 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.114 -7.157 3.590 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.438 -6.725 3.175 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.930 -8.435 3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.637 -8.073 1.844 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.454 -9.348 1.464 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.061 -8.283 0.173 1.00 0.00 H new ATOM 459 N PHE A 31 1.374 -5.544 0.488 1.00 0.00 N ATOM 460 CA PHE A 31 0.266 -4.569 0.720 1.00 0.00 C ATOM 461 C PHE A 31 -0.990 -5.000 -0.040 1.00 0.00 C ATOM 462 O PHE A 31 -2.096 -4.825 0.435 1.00 0.00 O ATOM 463 CB PHE A 31 0.784 -3.226 0.197 1.00 0.00 C ATOM 464 CG PHE A 31 1.624 -2.548 1.259 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.137 -2.411 2.568 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.890 -2.051 0.932 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.916 -1.780 3.544 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.669 -1.420 1.910 1.00 0.00 C ATOM 469 CZ PHE A 31 3.182 -1.284 3.215 1.00 0.00 C ATOM 0 H PHE A 31 2.192 -5.165 0.010 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.008 -4.508 1.773 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.377 -3.381 -0.704 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.054 -2.586 -0.080 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.159 -2.793 2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.267 -2.154 -0.075 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.540 -1.676 4.551 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.647 -1.038 1.657 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.783 -0.796 3.968 1.00 0.00 H new ATOM 479 N LYS A 32 -0.831 -5.572 -1.210 1.00 0.00 N ATOM 480 CA LYS A 32 -2.027 -6.022 -1.985 1.00 0.00 C ATOM 481 C LYS A 32 -2.750 -7.118 -1.200 1.00 0.00 C ATOM 482 O LYS A 32 -3.962 -7.123 -1.092 1.00 0.00 O ATOM 483 CB LYS A 32 -1.490 -6.576 -3.307 1.00 0.00 C ATOM 484 CG LYS A 32 -1.191 -5.418 -4.264 1.00 0.00 C ATOM 485 CD LYS A 32 -0.492 -5.955 -5.514 1.00 0.00 C ATOM 486 CE LYS A 32 -0.897 -5.114 -6.726 1.00 0.00 C ATOM 487 NZ LYS A 32 -2.181 -5.707 -7.193 1.00 0.00 N ATOM 0 H LYS A 32 0.069 -5.745 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.734 -5.212 -2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.585 -7.157 -3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.220 -7.251 -3.754 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.116 -4.913 -4.541 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.560 -4.679 -3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.589 -5.923 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.763 -6.998 -5.675 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.022 -4.066 -6.455 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.137 -5.154 -7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.523 -5.183 -8.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.030 -6.703 -7.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.887 -5.649 -6.432 1.00 0.00 H new ATOM 501 N GLN A 33 -2.004 -8.036 -0.631 1.00 0.00 N ATOM 502 CA GLN A 33 -2.636 -9.126 0.174 1.00 0.00 C ATOM 503 C GLN A 33 -3.344 -8.514 1.379 1.00 0.00 C ATOM 504 O GLN A 33 -4.383 -8.974 1.812 1.00 0.00 O ATOM 505 CB GLN A 33 -1.480 -10.026 0.622 1.00 0.00 C ATOM 506 CG GLN A 33 -2.040 -11.299 1.260 1.00 0.00 C ATOM 507 CD GLN A 33 -2.421 -12.295 0.164 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.726 -12.425 -0.824 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.505 -13.009 0.297 1.00 0.00 N ATOM 0 H GLN A 33 -0.987 -8.076 -0.690 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.378 -9.690 -0.391 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.852 -10.281 -0.232 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.849 -9.497 1.336 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.299 -11.741 1.926 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.912 -11.060 1.868 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.089 -12.900 1.126 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.769 -13.676 -0.428 1.00 0.00 H new ATOM 518 N TYR A 34 -2.786 -7.459 1.897 1.00 0.00 N ATOM 519 CA TYR A 34 -3.405 -6.759 3.062 1.00 0.00 C ATOM 520 C TYR A 34 -4.734 -6.136 2.607 1.00 0.00 C ATOM 521 O TYR A 34 -5.787 -6.435 3.138 1.00 0.00 O ATOM 522 CB TYR A 34 -2.355 -5.694 3.470 1.00 0.00 C ATOM 523 CG TYR A 34 -2.998 -4.490 4.130 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.323 -4.531 5.486 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.268 -3.342 3.376 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.920 -3.421 6.096 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.864 -2.231 3.982 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.190 -2.269 5.344 1.00 0.00 C ATOM 529 OH TYR A 34 -4.778 -1.175 5.944 1.00 0.00 O ATOM 0 H TYR A 34 -1.917 -7.044 1.561 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.641 -7.407 3.906 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.632 -6.140 4.153 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.802 -5.372 2.587 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.114 -5.418 6.065 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.016 -3.314 2.326 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.172 -3.452 7.146 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.073 -1.345 3.401 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.520 -1.142 6.889 1.00 0.00 H new ATOM 539 N ALA A 35 -4.680 -5.276 1.624 1.00 0.00 N ATOM 540 CA ALA A 35 -5.926 -4.626 1.116 1.00 0.00 C ATOM 541 C ALA A 35 -6.894 -5.687 0.589 1.00 0.00 C ATOM 542 O ALA A 35 -8.097 -5.551 0.697 1.00 0.00 O ATOM 543 CB ALA A 35 -5.466 -3.715 -0.021 1.00 0.00 C ATOM 0 H ALA A 35 -3.823 -4.994 1.148 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.449 -4.072 1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.328 -3.201 -0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.759 -2.980 0.365 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.982 -4.313 -0.793 1.00 0.00 H new ATOM 549 N ASN A 36 -6.371 -6.743 0.017 1.00 0.00 N ATOM 550 CA ASN A 36 -7.246 -7.827 -0.527 1.00 0.00 C ATOM 551 C ASN A 36 -8.196 -8.353 0.556 1.00 0.00 C ATOM 552 O ASN A 36 -9.399 -8.384 0.375 1.00 0.00 O ATOM 553 CB ASN A 36 -6.286 -8.933 -0.974 1.00 0.00 C ATOM 554 CG ASN A 36 -6.002 -8.793 -2.471 1.00 0.00 C ATOM 555 OD1 ASN A 36 -6.102 -7.715 -3.022 1.00 0.00 O ATOM 556 ND2 ASN A 36 -5.650 -9.846 -3.157 1.00 0.00 N ATOM 0 H ASN A 36 -5.370 -6.902 -0.097 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.870 -7.469 -1.346 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.355 -8.871 -0.410 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.720 -9.911 -0.766 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.459 -9.764 -4.156 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -5.566 -10.751 -2.695 1.00 0.00 H new ATOM 563 N ASP A 37 -7.661 -8.763 1.678 1.00 0.00 N ATOM 564 CA ASP A 37 -8.527 -9.287 2.779 1.00 0.00 C ATOM 565 C ASP A 37 -9.479 -8.192 3.267 1.00 0.00 C ATOM 566 O ASP A 37 -10.655 -8.428 3.472 1.00 0.00 O ATOM 567 CB ASP A 37 -7.561 -9.694 3.895 1.00 0.00 C ATOM 568 CG ASP A 37 -8.302 -10.542 4.930 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.616 -11.679 4.620 1.00 0.00 O ATOM 570 OD2 ASP A 37 -8.543 -10.040 6.016 1.00 0.00 O ATOM 0 H ASP A 37 -6.661 -8.758 1.880 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.143 -10.125 2.453 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.725 -10.257 3.479 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.142 -8.806 4.369 1.00 0.00 H new ATOM 575 N ASN A 38 -8.977 -6.997 3.451 1.00 0.00 N ATOM 576 CA ASN A 38 -9.850 -5.878 3.924 1.00 0.00 C ATOM 577 C ASN A 38 -10.870 -5.514 2.842 1.00 0.00 C ATOM 578 O ASN A 38 -11.962 -5.064 3.134 1.00 0.00 O ATOM 579 CB ASN A 38 -8.900 -4.705 4.181 1.00 0.00 C ATOM 580 CG ASN A 38 -8.218 -4.888 5.538 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.690 -4.387 6.540 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.120 -5.588 5.614 1.00 0.00 N ATOM 0 H ASN A 38 -8.001 -6.747 3.294 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.412 -6.146 4.818 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.152 -4.650 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.452 -3.765 4.163 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.657 -5.715 6.514 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.724 -6.008 4.773 1.00 0.00 H new ATOM 589 N GLY A 39 -10.518 -5.707 1.597 1.00 0.00 N ATOM 590 CA GLY A 39 -11.457 -5.377 0.486 1.00 0.00 C ATOM 591 C GLY A 39 -11.201 -3.948 0.004 1.00 0.00 C ATOM 592 O GLY A 39 -12.114 -3.150 -0.102 1.00 0.00 O ATOM 0 H GLY A 39 -9.616 -6.081 1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.323 -6.079 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.488 -5.478 0.826 1.00 0.00 H new ATOM 596 N ILE A 40 -9.967 -3.621 -0.289 1.00 0.00 N ATOM 597 CA ILE A 40 -9.649 -2.241 -0.767 1.00 0.00 C ATOM 598 C ILE A 40 -9.319 -2.262 -2.264 1.00 0.00 C ATOM 599 O ILE A 40 -8.237 -1.888 -2.676 1.00 0.00 O ATOM 600 CB ILE A 40 -8.439 -1.793 0.068 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.860 -1.717 1.541 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.955 -0.410 -0.400 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.655 -1.370 2.419 1.00 0.00 C ATOM 0 H ILE A 40 -9.167 -4.250 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.488 -1.555 -0.647 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.626 -2.508 -0.055 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.639 -0.964 1.666 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.285 -2.670 1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.097 -0.103 0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.665 -0.462 -1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.759 0.316 -0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.967 -1.319 3.462 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.890 -2.138 2.306 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.249 -0.405 2.115 1.00 0.00 H new ATOM 615 N ASP A 41 -10.256 -2.674 -3.081 1.00 0.00 N ATOM 616 CA ASP A 41 -10.014 -2.691 -4.554 1.00 0.00 C ATOM 617 C ASP A 41 -10.230 -1.279 -5.100 1.00 0.00 C ATOM 618 O ASP A 41 -11.109 -1.037 -5.906 1.00 0.00 O ATOM 619 CB ASP A 41 -11.054 -3.660 -5.122 1.00 0.00 C ATOM 620 CG ASP A 41 -10.394 -5.011 -5.410 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.766 -5.131 -6.448 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.529 -5.901 -4.586 1.00 0.00 O ATOM 0 H ASP A 41 -11.178 -2.999 -2.790 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.003 -3.001 -4.820 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.872 -3.787 -4.413 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.485 -3.252 -6.036 1.00 0.00 H new ATOM 627 N GLY A 42 -9.443 -0.342 -4.639 1.00 0.00 N ATOM 628 CA GLY A 42 -9.595 1.068 -5.088 1.00 0.00 C ATOM 629 C GLY A 42 -8.674 1.352 -6.270 1.00 0.00 C ATOM 630 O GLY A 42 -8.490 0.528 -7.146 1.00 0.00 O ATOM 0 H GLY A 42 -8.695 -0.498 -3.964 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.630 1.256 -5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.362 1.745 -4.266 1.00 0.00 H new ATOM 634 N GLU A 43 -8.089 2.519 -6.285 1.00 0.00 N ATOM 635 CA GLU A 43 -7.168 2.892 -7.382 1.00 0.00 C ATOM 636 C GLU A 43 -5.770 3.090 -6.811 1.00 0.00 C ATOM 637 O GLU A 43 -5.488 4.082 -6.163 1.00 0.00 O ATOM 638 CB GLU A 43 -7.718 4.201 -7.950 1.00 0.00 C ATOM 639 CG GLU A 43 -9.080 3.945 -8.598 1.00 0.00 C ATOM 640 CD GLU A 43 -9.604 5.243 -9.214 1.00 0.00 C ATOM 641 OE1 GLU A 43 -10.266 5.986 -8.509 1.00 0.00 O ATOM 642 OE2 GLU A 43 -9.333 5.473 -10.382 1.00 0.00 O ATOM 0 H GLU A 43 -8.216 3.236 -5.571 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.101 2.128 -8.157 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.815 4.942 -7.156 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.025 4.610 -8.685 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.991 3.176 -9.365 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.784 3.573 -7.854 1.00 0.00 H new ATOM 649 N TRP A 44 -4.907 2.137 -7.017 1.00 0.00 N ATOM 650 CA TRP A 44 -3.536 2.235 -6.460 1.00 0.00 C ATOM 651 C TRP A 44 -2.680 3.244 -7.216 1.00 0.00 C ATOM 652 O TRP A 44 -2.735 3.359 -8.425 1.00 0.00 O ATOM 653 CB TRP A 44 -2.948 0.835 -6.582 1.00 0.00 C ATOM 654 CG TRP A 44 -3.609 -0.035 -5.572 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.874 -0.505 -5.665 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.076 -0.527 -4.312 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.149 -1.261 -4.540 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.071 -1.303 -3.677 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.836 -0.378 -3.666 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.846 -1.908 -2.443 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.605 -0.988 -2.423 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.610 -1.751 -1.813 1.00 0.00 C ATOM 0 H TRP A 44 -5.096 1.289 -7.552 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.561 2.585 -5.428 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.108 0.441 -7.586 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.871 0.859 -6.417 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.556 -0.321 -6.482 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.038 -1.730 -4.369 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.057 0.209 -4.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.623 -2.495 -1.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.649 -0.869 -1.935 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.428 -2.217 -0.856 1.00 0.00 H new ATOM 673 N THR A 45 -1.871 3.953 -6.487 1.00 0.00 N ATOM 674 CA THR A 45 -0.959 4.954 -7.097 1.00 0.00 C ATOM 675 C THR A 45 0.291 5.046 -6.230 1.00 0.00 C ATOM 676 O THR A 45 0.211 5.137 -5.018 1.00 0.00 O ATOM 677 CB THR A 45 -1.721 6.279 -7.101 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.505 6.387 -5.921 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.630 6.342 -8.329 1.00 0.00 C ATOM 0 H THR A 45 -1.802 3.879 -5.472 1.00 0.00 H new ATOM 0 HA THR A 45 -0.656 4.691 -8.110 1.00 0.00 H new ATOM 0 HB THR A 45 -1.009 7.103 -7.134 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.990 7.238 -5.927 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.173 7.287 -8.331 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.026 6.268 -9.233 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.340 5.515 -8.299 1.00 0.00 H new ATOM 687 N TYR A 46 1.439 4.994 -6.837 1.00 0.00 N ATOM 688 CA TYR A 46 2.706 5.043 -6.054 1.00 0.00 C ATOM 689 C TYR A 46 3.342 6.436 -6.170 1.00 0.00 C ATOM 690 O TYR A 46 3.544 6.948 -7.255 1.00 0.00 O ATOM 691 CB TYR A 46 3.570 3.947 -6.706 1.00 0.00 C ATOM 692 CG TYR A 46 5.024 4.055 -6.294 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.450 3.546 -5.061 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.947 4.648 -7.163 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.800 3.634 -4.698 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.295 4.733 -6.803 1.00 0.00 C ATOM 697 CZ TYR A 46 7.722 4.227 -5.571 1.00 0.00 C ATOM 698 OH TYR A 46 9.054 4.307 -5.220 1.00 0.00 O ATOM 0 H TYR A 46 1.558 4.919 -7.847 1.00 0.00 H new ATOM 0 HA TYR A 46 2.576 4.873 -4.985 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.185 2.966 -6.426 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.493 4.021 -7.791 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.739 3.086 -4.391 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.617 5.041 -8.113 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.130 3.245 -3.746 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.006 5.189 -7.476 1.00 0.00 H new ATOM 0 HH TYR A 46 9.556 4.746 -5.938 1.00 0.00 H new ATOM 708 N ASP A 47 3.658 7.042 -5.054 1.00 0.00 N ATOM 709 CA ASP A 47 4.282 8.397 -5.080 1.00 0.00 C ATOM 710 C ASP A 47 5.800 8.279 -4.931 1.00 0.00 C ATOM 711 O ASP A 47 6.296 7.759 -3.949 1.00 0.00 O ATOM 712 CB ASP A 47 3.681 9.133 -3.882 1.00 0.00 C ATOM 713 CG ASP A 47 2.505 9.993 -4.347 1.00 0.00 C ATOM 714 OD1 ASP A 47 2.674 10.723 -5.310 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.454 9.908 -3.732 1.00 0.00 O ATOM 0 H ASP A 47 3.510 6.654 -4.122 1.00 0.00 H new ATOM 0 HA ASP A 47 4.093 8.922 -6.016 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.347 8.416 -3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.438 9.759 -3.409 1.00 0.00 H new ATOM 720 N ASP A 48 6.536 8.760 -5.899 1.00 0.00 N ATOM 721 CA ASP A 48 8.027 8.682 -5.824 1.00 0.00 C ATOM 722 C ASP A 48 8.572 9.741 -4.858 1.00 0.00 C ATOM 723 O ASP A 48 9.662 9.607 -4.335 1.00 0.00 O ATOM 724 CB ASP A 48 8.513 8.954 -7.249 1.00 0.00 C ATOM 725 CG ASP A 48 10.020 8.704 -7.332 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.759 9.444 -6.704 1.00 0.00 O ATOM 727 OD2 ASP A 48 10.409 7.775 -8.022 1.00 0.00 O ATOM 0 H ASP A 48 6.169 9.205 -6.740 1.00 0.00 H new ATOM 0 HA ASP A 48 8.368 7.715 -5.455 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.988 8.309 -7.953 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.288 9.983 -7.531 1.00 0.00 H new ATOM 732 N ALA A 49 7.825 10.795 -4.622 1.00 0.00 N ATOM 733 CA ALA A 49 8.298 11.869 -3.695 1.00 0.00 C ATOM 734 C ALA A 49 8.679 11.284 -2.329 1.00 0.00 C ATOM 735 O ALA A 49 9.664 11.677 -1.732 1.00 0.00 O ATOM 736 CB ALA A 49 7.114 12.828 -3.549 1.00 0.00 C ATOM 0 H ALA A 49 6.906 10.956 -5.034 1.00 0.00 H new ATOM 0 HA ALA A 49 9.186 12.368 -4.081 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.387 13.645 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.850 13.232 -4.526 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.260 12.291 -3.136 1.00 0.00 H new ATOM 742 N THR A 50 7.904 10.351 -1.834 1.00 0.00 N ATOM 743 CA THR A 50 8.218 9.741 -0.506 1.00 0.00 C ATOM 744 C THR A 50 7.825 8.258 -0.475 1.00 0.00 C ATOM 745 O THR A 50 7.699 7.669 0.581 1.00 0.00 O ATOM 746 CB THR A 50 7.382 10.536 0.500 1.00 0.00 C ATOM 747 OG1 THR A 50 6.007 10.429 0.158 1.00 0.00 O ATOM 748 CG2 THR A 50 7.803 12.006 0.473 1.00 0.00 C ATOM 0 H THR A 50 7.069 9.986 -2.292 1.00 0.00 H new ATOM 0 HA THR A 50 9.284 9.782 -0.284 1.00 0.00 H new ATOM 0 HB THR A 50 7.542 10.135 1.501 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.469 10.936 0.802 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.206 12.569 1.190 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.858 12.087 0.736 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.646 12.411 -0.527 1.00 0.00 H new ATOM 756 N LYS A 51 7.636 7.643 -1.624 1.00 0.00 N ATOM 757 CA LYS A 51 7.256 6.190 -1.665 1.00 0.00 C ATOM 758 C LYS A 51 6.037 5.916 -0.774 1.00 0.00 C ATOM 759 O LYS A 51 6.166 5.725 0.422 1.00 0.00 O ATOM 760 CB LYS A 51 8.485 5.436 -1.138 1.00 0.00 C ATOM 761 CG LYS A 51 9.193 4.728 -2.296 1.00 0.00 C ATOM 762 CD LYS A 51 10.325 5.616 -2.833 1.00 0.00 C ATOM 763 CE LYS A 51 11.679 5.057 -2.384 1.00 0.00 C ATOM 764 NZ LYS A 51 11.946 3.915 -3.302 1.00 0.00 N ATOM 0 H LYS A 51 7.729 8.087 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 51 6.982 5.875 -2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.169 6.131 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.182 4.708 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.596 3.773 -1.959 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.480 4.510 -3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.281 5.659 -3.921 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.203 6.636 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 51 12.462 5.812 -2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.646 4.729 -1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 12.973 3.794 -3.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.537 3.046 -2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.515 4.106 -4.229 1.00 0.00 H new ATOM 778 N THR A 52 4.859 5.894 -1.346 1.00 0.00 N ATOM 779 CA THR A 52 3.638 5.633 -0.526 1.00 0.00 C ATOM 780 C THR A 52 2.504 5.077 -1.392 1.00 0.00 C ATOM 781 O THR A 52 1.860 5.805 -2.124 1.00 0.00 O ATOM 782 CB THR A 52 3.251 6.999 0.043 1.00 0.00 C ATOM 783 OG1 THR A 52 4.375 7.573 0.696 1.00 0.00 O ATOM 784 CG2 THR A 52 2.107 6.833 1.043 1.00 0.00 C ATOM 0 H THR A 52 4.691 6.045 -2.341 1.00 0.00 H new ATOM 0 HA THR A 52 3.823 4.893 0.253 1.00 0.00 H new ATOM 0 HB THR A 52 2.928 7.652 -0.768 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.977 6.861 0.997 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.833 7.807 1.447 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.246 6.393 0.541 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.426 6.180 1.855 1.00 0.00 H new ATOM 792 N PHE A 53 2.241 3.796 -1.295 1.00 0.00 N ATOM 793 CA PHE A 53 1.127 3.192 -2.095 1.00 0.00 C ATOM 794 C PHE A 53 -0.194 3.846 -1.688 1.00 0.00 C ATOM 795 O PHE A 53 -0.543 3.868 -0.522 1.00 0.00 O ATOM 796 CB PHE A 53 1.120 1.707 -1.725 1.00 0.00 C ATOM 797 CG PHE A 53 2.263 1.006 -2.411 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.078 0.447 -3.679 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.506 0.911 -1.777 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.138 -0.209 -4.316 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.568 0.257 -2.412 1.00 0.00 C ATOM 802 CZ PHE A 53 4.383 -0.304 -3.682 1.00 0.00 C ATOM 0 H PHE A 53 2.748 3.143 -0.698 1.00 0.00 H new ATOM 0 HA PHE A 53 1.256 3.336 -3.168 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.206 1.591 -0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.174 1.254 -2.020 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.117 0.521 -4.167 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.646 1.343 -0.797 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.996 -0.641 -5.295 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.529 0.185 -1.924 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.201 -0.810 -4.173 1.00 0.00 H new ATOM 812 N THR A 54 -0.916 4.407 -2.623 1.00 0.00 N ATOM 813 CA THR A 54 -2.199 5.087 -2.251 1.00 0.00 C ATOM 814 C THR A 54 -3.424 4.460 -2.940 1.00 0.00 C ATOM 815 O THR A 54 -3.675 4.696 -4.106 1.00 0.00 O ATOM 816 CB THR A 54 -2.007 6.535 -2.711 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.837 7.068 -2.106 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.218 7.379 -2.304 1.00 0.00 C ATOM 0 H THR A 54 -0.680 4.426 -3.615 1.00 0.00 H new ATOM 0 HA THR A 54 -2.398 4.996 -1.183 1.00 0.00 H new ATOM 0 HB THR A 54 -1.905 6.556 -3.796 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.710 7.994 -2.400 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.073 8.407 -2.635 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.117 6.972 -2.767 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.327 7.359 -1.220 1.00 0.00 H new ATOM 826 N VAL A 55 -4.214 3.699 -2.208 1.00 0.00 N ATOM 827 CA VAL A 55 -5.446 3.106 -2.799 1.00 0.00 C ATOM 828 C VAL A 55 -6.677 3.834 -2.239 1.00 0.00 C ATOM 829 O VAL A 55 -6.588 4.573 -1.273 1.00 0.00 O ATOM 830 CB VAL A 55 -5.466 1.611 -2.416 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.667 1.435 -0.913 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.617 0.919 -3.151 1.00 0.00 C ATOM 0 H VAL A 55 -4.051 3.468 -1.228 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.460 3.210 -3.884 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.510 1.170 -2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.677 0.373 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.852 1.922 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.615 1.884 -0.618 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.636 -0.138 -2.884 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.562 1.382 -2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.474 1.019 -4.227 1.00 0.00 H new ATOM 842 N THR A 56 -7.815 3.624 -2.836 1.00 0.00 N ATOM 843 CA THR A 56 -9.057 4.294 -2.361 1.00 0.00 C ATOM 844 C THR A 56 -10.286 3.522 -2.851 1.00 0.00 C ATOM 845 O THR A 56 -10.601 3.528 -4.027 1.00 0.00 O ATOM 846 CB THR A 56 -8.999 5.682 -2.998 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.842 6.364 -2.532 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.249 6.487 -2.630 1.00 0.00 C ATOM 0 H THR A 56 -7.940 3.010 -3.641 1.00 0.00 H new ATOM 0 HA THR A 56 -9.129 4.341 -1.274 1.00 0.00 H new ATOM 0 HB THR A 56 -8.955 5.575 -4.082 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.479 5.897 -1.751 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.195 7.474 -3.090 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.136 5.967 -2.991 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.307 6.595 -1.547 1.00 0.00 H new ATOM 856 N GLU A 57 -10.978 2.860 -1.958 1.00 0.00 N ATOM 857 CA GLU A 57 -12.187 2.084 -2.365 1.00 0.00 C ATOM 858 C GLU A 57 -13.422 2.990 -2.357 1.00 0.00 C ATOM 859 O GLU A 57 -13.285 4.140 -1.974 1.00 0.00 O ATOM 860 CB GLU A 57 -12.323 0.979 -1.314 1.00 0.00 C ATOM 861 CG GLU A 57 -12.718 -0.333 -1.996 1.00 0.00 C ATOM 862 CD GLU A 57 -14.141 -0.215 -2.547 1.00 0.00 C ATOM 863 OE1 GLU A 57 -15.067 -0.260 -1.755 1.00 0.00 O ATOM 864 OE2 GLU A 57 -14.279 -0.082 -3.752 1.00 0.00 O ATOM 865 OXT GLU A 57 -14.481 2.517 -2.733 1.00 0.00 O ATOM 0 H GLU A 57 -10.757 2.824 -0.963 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.098 1.677 -3.372 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.381 0.854 -0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.074 1.257 -0.575 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.022 -0.559 -2.804 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.659 -1.157 -1.285 1.00 0.00 H new TER 872 GLU A 57