USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 323 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 42 GLN : amide:sc= 0.924 K(o=2.2,f=-2.1!) USER MOD Set 1.2: A 44 THR OG1 : rot -48:sc= 1.24 USER MOD Single : A 1 ASP N :NH3+ -105:sc= 0.0632 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00674 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 81:sc= 1.41 USER MOD Single : A 14 ASN : amide:sc= -0.0115 X(o=-0.011,f=-0.012) USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 1.26 (180deg=1.11) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -3.64! C(o=-3.6!,f=-6.7!) USER MOD Single : A 26 SER OG : rot 75:sc= 0.137 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.172 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0778 USER MOD Single : A 40 LYS NZ :NH3+ 149:sc= 1.07 (180deg=-0.0862) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.992 -5.902 2.417 1.00 0.00 N ATOM 2 CA ASP A 1 -10.279 -6.934 1.633 1.00 0.00 C ATOM 3 C ASP A 1 -8.977 -6.367 1.087 1.00 0.00 C ATOM 4 O ASP A 1 -8.879 -5.168 0.819 1.00 0.00 O ATOM 5 CB ASP A 1 -11.151 -7.426 0.477 1.00 0.00 C ATOM 6 CG ASP A 1 -10.778 -8.823 0.022 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.622 -9.034 -0.389 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.645 -9.716 0.068 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.894 -6.108 3.432 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.584 -4.967 2.212 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.999 -5.904 2.159 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.058 -7.775 2.290 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.197 -7.415 0.785 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.058 -6.737 -0.363 1.00 0.00 H new ATOM 15 N GLN A 2 -7.987 -7.230 0.924 1.00 0.00 N ATOM 16 CA GLN A 2 -6.687 -6.822 0.416 1.00 0.00 C ATOM 17 C GLN A 2 -6.610 -7.099 -1.078 1.00 0.00 C ATOM 18 O GLN A 2 -6.402 -8.235 -1.504 1.00 0.00 O ATOM 19 CB GLN A 2 -5.554 -7.553 1.150 1.00 0.00 C ATOM 20 CG GLN A 2 -5.954 -8.106 2.510 1.00 0.00 C ATOM 21 CD GLN A 2 -6.053 -7.029 3.574 1.00 0.00 C ATOM 22 OE1 GLN A 2 -7.069 -6.345 3.692 1.00 0.00 O ATOM 23 NE2 GLN A 2 -5.003 -6.880 4.362 1.00 0.00 N ATOM 0 H GLN A 2 -8.060 -8.225 1.138 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.567 -5.753 0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.200 -8.373 0.525 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.717 -6.867 1.280 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.914 -8.614 2.423 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.225 -8.854 2.822 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.180 -7.468 4.231 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -5.016 -6.177 5.101 1.00 0.00 H new ATOM 32 N GLU A 3 -6.801 -6.059 -1.868 1.00 0.00 N ATOM 33 CA GLU A 3 -6.779 -6.178 -3.312 1.00 0.00 C ATOM 34 C GLU A 3 -5.349 -6.144 -3.835 1.00 0.00 C ATOM 35 O GLU A 3 -4.386 -6.161 -3.065 1.00 0.00 O ATOM 36 CB GLU A 3 -7.586 -5.045 -3.939 1.00 0.00 C ATOM 37 CG GLU A 3 -8.803 -5.513 -4.710 1.00 0.00 C ATOM 38 CD GLU A 3 -9.066 -4.672 -5.939 1.00 0.00 C ATOM 39 OE1 GLU A 3 -9.562 -3.534 -5.788 1.00 0.00 O ATOM 40 OE2 GLU A 3 -8.788 -5.150 -7.062 1.00 0.00 O ATOM 0 H GLU A 3 -6.975 -5.113 -1.528 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.225 -7.134 -3.585 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.907 -4.362 -3.153 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.939 -4.479 -4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.664 -6.552 -5.007 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.676 -5.482 -4.058 1.00 0.00 H new ATOM 47 N SER A 4 -5.226 -6.091 -5.144 1.00 0.00 N ATOM 48 CA SER A 4 -3.933 -6.033 -5.793 1.00 0.00 C ATOM 49 C SER A 4 -3.585 -4.587 -6.130 1.00 0.00 C ATOM 50 O SER A 4 -4.433 -3.825 -6.590 1.00 0.00 O ATOM 51 CB SER A 4 -3.958 -6.894 -7.055 1.00 0.00 C ATOM 52 OG SER A 4 -5.075 -7.772 -7.035 1.00 0.00 O ATOM 0 H SER A 4 -6.017 -6.087 -5.787 1.00 0.00 H new ATOM 0 HA SER A 4 -3.168 -6.420 -5.120 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.005 -6.256 -7.937 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.036 -7.470 -7.128 1.00 0.00 H new ATOM 0 HG SER A 4 -5.078 -8.316 -7.850 1.00 0.00 H new ATOM 58 N CYS A 5 -2.345 -4.211 -5.882 1.00 0.00 N ATOM 59 CA CYS A 5 -1.903 -2.851 -6.126 1.00 0.00 C ATOM 60 C CYS A 5 -1.495 -2.673 -7.580 1.00 0.00 C ATOM 61 O CYS A 5 -1.123 -3.637 -8.253 1.00 0.00 O ATOM 62 CB CYS A 5 -0.735 -2.491 -5.205 1.00 0.00 C ATOM 63 SG CYS A 5 -0.716 -0.742 -4.677 1.00 0.00 S ATOM 0 H CYS A 5 -1.624 -4.830 -5.511 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.736 -2.181 -5.913 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.774 -3.126 -4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.201 -2.715 -5.717 1.00 0.00 H new ATOM 68 N LYS A 6 -1.588 -1.438 -8.056 1.00 0.00 N ATOM 69 CA LYS A 6 -1.182 -1.093 -9.413 1.00 0.00 C ATOM 70 C LYS A 6 -1.029 0.421 -9.541 1.00 0.00 C ATOM 71 O LYS A 6 -0.172 0.909 -10.271 1.00 0.00 O ATOM 72 CB LYS A 6 -2.191 -1.642 -10.445 1.00 0.00 C ATOM 73 CG LYS A 6 -3.270 -0.656 -10.871 1.00 0.00 C ATOM 74 CD LYS A 6 -3.099 -0.239 -12.323 1.00 0.00 C ATOM 75 CE LYS A 6 -3.329 1.250 -12.509 1.00 0.00 C ATOM 76 NZ LYS A 6 -2.174 1.919 -13.168 1.00 0.00 N ATOM 0 H LYS A 6 -1.945 -0.650 -7.515 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.217 -1.556 -9.620 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.644 -1.965 -11.331 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.672 -2.527 -10.027 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.252 -1.108 -10.734 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.233 0.226 -10.231 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.095 -0.497 -12.660 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.798 -0.796 -12.947 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.227 1.405 -13.108 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.509 1.712 -11.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.375 2.934 -13.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.322 1.794 -12.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.017 1.497 -14.105 1.00 0.00 H new ATOM 90 N GLY A 7 -1.862 1.161 -8.819 1.00 0.00 N ATOM 91 CA GLY A 7 -1.779 2.602 -8.856 1.00 0.00 C ATOM 92 C GLY A 7 -2.318 3.238 -7.595 1.00 0.00 C ATOM 93 O GLY A 7 -3.327 3.941 -7.630 1.00 0.00 O ATOM 0 H GLY A 7 -2.591 0.787 -8.211 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.740 2.901 -8.996 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.336 2.974 -9.715 1.00 0.00 H new ATOM 97 N ARG A 8 -1.669 2.956 -6.474 1.00 0.00 N ATOM 98 CA ARG A 8 -2.028 3.579 -5.201 1.00 0.00 C ATOM 99 C ARG A 8 -0.781 4.158 -4.539 1.00 0.00 C ATOM 100 O ARG A 8 -0.823 5.237 -3.950 1.00 0.00 O ATOM 101 CB ARG A 8 -2.706 2.578 -4.252 1.00 0.00 C ATOM 102 CG ARG A 8 -3.463 1.461 -4.951 1.00 0.00 C ATOM 103 CD ARG A 8 -4.881 1.326 -4.427 1.00 0.00 C ATOM 104 NE ARG A 8 -5.783 0.784 -5.442 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.764 -0.084 -5.181 1.00 0.00 C ATOM 106 NH1 ARG A 8 -7.007 -0.471 -3.938 1.00 0.00 N ATOM 107 NH2 ARG A 8 -7.522 -0.548 -6.167 1.00 0.00 N ATOM 0 H ARG A 8 -0.890 2.300 -6.417 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.740 4.378 -5.408 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.946 2.137 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.397 3.120 -3.606 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.489 1.655 -6.023 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.933 0.519 -4.810 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.885 0.676 -3.552 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.243 2.301 -4.102 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.655 1.087 -6.408 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.443 -0.106 -3.171 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.758 -1.134 -3.748 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.356 -0.242 -7.126 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.271 -1.211 -5.966 1.00 0.00 H new ATOM 121 N CYS A 9 0.334 3.442 -4.681 1.00 0.00 N ATOM 122 CA CYS A 9 1.606 3.832 -4.075 1.00 0.00 C ATOM 123 C CYS A 9 2.141 5.107 -4.716 1.00 0.00 C ATOM 124 O CYS A 9 2.950 5.826 -4.131 1.00 0.00 O ATOM 125 CB CYS A 9 2.616 2.694 -4.252 1.00 0.00 C ATOM 126 SG CYS A 9 2.184 1.553 -5.614 1.00 0.00 S ATOM 0 H CYS A 9 0.381 2.576 -5.219 1.00 0.00 H new ATOM 0 HA CYS A 9 1.449 4.025 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.602 3.118 -4.441 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.685 2.130 -3.322 1.00 0.00 H new ATOM 131 N THR A 10 1.665 5.382 -5.919 1.00 0.00 N ATOM 132 CA THR A 10 2.122 6.518 -6.693 1.00 0.00 C ATOM 133 C THR A 10 1.353 7.786 -6.327 1.00 0.00 C ATOM 134 O THR A 10 1.753 8.895 -6.690 1.00 0.00 O ATOM 135 CB THR A 10 1.943 6.219 -8.190 1.00 0.00 C ATOM 136 OG1 THR A 10 0.819 5.341 -8.361 1.00 0.00 O ATOM 137 CG2 THR A 10 3.190 5.560 -8.760 1.00 0.00 C ATOM 0 H THR A 10 0.951 4.822 -6.384 1.00 0.00 H new ATOM 0 HA THR A 10 3.175 6.685 -6.468 1.00 0.00 H new ATOM 0 HB THR A 10 1.773 7.156 -8.720 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.010 5.863 -8.337 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.042 5.357 -9.821 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.044 6.226 -8.634 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.379 4.624 -8.234 1.00 0.00 H new ATOM 145 N GLU A 11 0.253 7.620 -5.601 1.00 0.00 N ATOM 146 CA GLU A 11 -0.593 8.749 -5.237 1.00 0.00 C ATOM 147 C GLU A 11 -0.514 9.019 -3.740 1.00 0.00 C ATOM 148 O GLU A 11 -0.208 10.134 -3.315 1.00 0.00 O ATOM 149 CB GLU A 11 -2.052 8.496 -5.646 1.00 0.00 C ATOM 150 CG GLU A 11 -2.231 7.400 -6.688 1.00 0.00 C ATOM 151 CD GLU A 11 -1.734 7.798 -8.066 1.00 0.00 C ATOM 152 OE1 GLU A 11 -1.820 8.994 -8.418 1.00 0.00 O ATOM 153 OE2 GLU A 11 -1.252 6.913 -8.804 1.00 0.00 O ATOM 0 H GLU A 11 -0.072 6.718 -5.254 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.228 9.625 -5.773 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.626 8.233 -4.757 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.474 9.423 -6.035 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.699 6.506 -6.361 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.287 7.137 -6.752 1.00 0.00 H new ATOM 160 N GLY A 12 -0.788 7.993 -2.948 1.00 0.00 N ATOM 161 CA GLY A 12 -0.762 8.143 -1.510 1.00 0.00 C ATOM 162 C GLY A 12 -1.821 7.297 -0.836 1.00 0.00 C ATOM 163 O GLY A 12 -2.469 6.470 -1.485 1.00 0.00 O ATOM 0 H GLY A 12 -1.028 7.058 -3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.221 7.862 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.915 9.191 -1.251 1.00 0.00 H new ATOM 167 N PHE A 13 -2.002 7.498 0.460 1.00 0.00 N ATOM 168 CA PHE A 13 -2.981 6.732 1.212 1.00 0.00 C ATOM 169 C PHE A 13 -4.372 7.336 1.077 1.00 0.00 C ATOM 170 O PHE A 13 -4.628 8.445 1.545 1.00 0.00 O ATOM 171 CB PHE A 13 -2.594 6.657 2.692 1.00 0.00 C ATOM 172 CG PHE A 13 -3.137 5.437 3.382 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.489 5.332 3.673 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.302 4.387 3.719 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.994 4.205 4.290 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.799 3.259 4.340 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.148 3.164 4.621 1.00 0.00 C ATOM 0 H PHE A 13 -1.485 8.183 1.011 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.996 5.724 0.797 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.507 6.662 2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.959 7.548 3.202 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.155 6.142 3.414 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.248 4.451 3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.048 4.137 4.514 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.133 2.451 4.606 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.541 2.278 5.098 1.00 0.00 H new ATOM 187 N ASN A 14 -5.259 6.615 0.412 1.00 0.00 N ATOM 188 CA ASN A 14 -6.650 6.984 0.372 1.00 0.00 C ATOM 189 C ASN A 14 -7.420 6.154 1.374 1.00 0.00 C ATOM 190 O ASN A 14 -7.719 4.988 1.116 1.00 0.00 O ATOM 191 CB ASN A 14 -7.217 6.754 -1.019 1.00 0.00 C ATOM 192 CG ASN A 14 -8.007 7.939 -1.511 1.00 0.00 C ATOM 193 OD1 ASN A 14 -7.474 9.036 -1.684 1.00 0.00 O ATOM 194 ND2 ASN A 14 -9.281 7.723 -1.734 1.00 0.00 N ATOM 0 H ASN A 14 -5.031 5.767 -0.108 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.743 8.041 0.620 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.402 6.549 -1.713 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.857 5.871 -1.008 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.877 8.482 -2.066 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.676 6.796 -1.576 1.00 0.00 H new ATOM 201 N VAL A 15 -7.757 6.752 2.503 1.00 0.00 N ATOM 202 CA VAL A 15 -8.461 6.044 3.570 1.00 0.00 C ATOM 203 C VAL A 15 -9.942 5.927 3.228 1.00 0.00 C ATOM 204 O VAL A 15 -10.814 6.128 4.071 1.00 0.00 O ATOM 205 CB VAL A 15 -8.298 6.740 4.944 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.146 5.705 6.052 1.00 0.00 C ATOM 207 CG2 VAL A 15 -7.107 7.685 4.940 1.00 0.00 C ATOM 0 H VAL A 15 -7.556 7.730 2.710 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.016 5.052 3.648 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.197 7.326 5.132 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.033 6.212 7.010 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.031 5.069 6.080 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.265 5.092 5.859 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.016 8.160 5.917 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.198 7.124 4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.252 8.450 4.177 1.00 0.00 H new ATOM 217 N ASP A 16 -10.202 5.607 1.970 1.00 0.00 N ATOM 218 CA ASP A 16 -11.552 5.481 1.454 1.00 0.00 C ATOM 219 C ASP A 16 -11.724 4.144 0.731 1.00 0.00 C ATOM 220 O ASP A 16 -12.822 3.591 0.677 1.00 0.00 O ATOM 221 CB ASP A 16 -11.867 6.651 0.508 1.00 0.00 C ATOM 222 CG ASP A 16 -12.546 6.215 -0.779 1.00 0.00 C ATOM 223 OD1 ASP A 16 -13.781 6.023 -0.770 1.00 0.00 O ATOM 224 OD2 ASP A 16 -11.848 6.069 -1.807 1.00 0.00 O ATOM 0 H ASP A 16 -9.477 5.427 1.276 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.251 5.511 2.289 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.508 7.365 1.025 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.941 7.172 0.264 1.00 0.00 H new ATOM 229 N LYS A 17 -10.626 3.620 0.193 1.00 0.00 N ATOM 230 CA LYS A 17 -10.674 2.378 -0.570 1.00 0.00 C ATOM 231 C LYS A 17 -10.531 1.170 0.352 1.00 0.00 C ATOM 232 O LYS A 17 -10.664 1.290 1.573 1.00 0.00 O ATOM 233 CB LYS A 17 -9.578 2.367 -1.645 1.00 0.00 C ATOM 234 CG LYS A 17 -9.606 3.579 -2.565 1.00 0.00 C ATOM 235 CD LYS A 17 -10.208 3.244 -3.921 1.00 0.00 C ATOM 236 CE LYS A 17 -11.719 3.085 -3.843 1.00 0.00 C ATOM 237 NZ LYS A 17 -12.417 4.396 -3.839 1.00 0.00 N ATOM 0 H LYS A 17 -9.697 4.034 0.271 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.644 2.317 -1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.605 2.315 -1.157 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.681 1.464 -2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.183 4.377 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.592 3.956 -2.700 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.961 4.032 -4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.764 2.323 -4.298 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.065 2.492 -4.690 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.979 2.533 -2.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.445 4.242 -3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.158 4.925 -2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.137 4.941 -4.679 1.00 0.00 H new ATOM 251 N LYS A 18 -10.264 0.013 -0.233 1.00 0.00 N ATOM 252 CA LYS A 18 -10.129 -1.215 0.534 1.00 0.00 C ATOM 253 C LYS A 18 -8.671 -1.455 0.887 1.00 0.00 C ATOM 254 O LYS A 18 -8.305 -1.488 2.061 1.00 0.00 O ATOM 255 CB LYS A 18 -10.683 -2.406 -0.248 1.00 0.00 C ATOM 256 CG LYS A 18 -12.190 -2.557 -0.134 1.00 0.00 C ATOM 257 CD LYS A 18 -12.902 -1.851 -1.275 1.00 0.00 C ATOM 258 CE LYS A 18 -14.046 -0.988 -0.773 1.00 0.00 C ATOM 259 NZ LYS A 18 -15.248 -1.103 -1.639 1.00 0.00 N ATOM 0 H LYS A 18 -10.136 -0.101 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.704 -1.109 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.415 -2.297 -1.299 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.206 -3.319 0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.453 -3.615 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.528 -2.147 0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.190 -1.231 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.285 -2.590 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.303 -1.281 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.725 0.053 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.006 -0.499 -1.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.010 -0.799 -2.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.570 -2.092 -1.657 1.00 0.00 H new ATOM 273 N CYS A 19 -7.842 -1.617 -0.133 1.00 0.00 N ATOM 274 CA CYS A 19 -6.419 -1.784 0.083 1.00 0.00 C ATOM 275 C CYS A 19 -5.676 -0.553 -0.402 1.00 0.00 C ATOM 276 O CYS A 19 -6.002 0.023 -1.443 1.00 0.00 O ATOM 277 CB CYS A 19 -5.900 -3.047 -0.615 1.00 0.00 C ATOM 278 SG CYS A 19 -5.366 -2.803 -2.344 1.00 0.00 S ATOM 0 H CYS A 19 -8.131 -1.636 -1.111 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.241 -1.903 1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.061 -3.442 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.684 -3.804 -0.595 1.00 0.00 H new ATOM 283 N GLN A 20 -4.692 -0.143 0.370 1.00 0.00 N ATOM 284 CA GLN A 20 -3.931 1.051 0.076 1.00 0.00 C ATOM 285 C GLN A 20 -2.469 0.693 -0.096 1.00 0.00 C ATOM 286 O GLN A 20 -1.998 -0.292 0.473 1.00 0.00 O ATOM 287 CB GLN A 20 -4.058 2.058 1.227 1.00 0.00 C ATOM 288 CG GLN A 20 -5.357 2.853 1.264 1.00 0.00 C ATOM 289 CD GLN A 20 -6.596 1.986 1.378 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.454 1.994 0.500 1.00 0.00 O ATOM 291 NE2 GLN A 20 -6.699 1.235 2.464 1.00 0.00 N ATOM 0 H GLN A 20 -4.398 -0.628 1.218 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.320 1.494 -0.841 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.955 1.520 2.170 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.225 2.759 1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.327 3.543 2.108 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.429 3.458 0.360 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.964 1.257 3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.513 0.635 2.594 1.00 0.00 H new ATOM 300 N CYS A 21 -1.745 1.468 -0.876 1.00 0.00 N ATOM 301 CA CYS A 21 -0.307 1.339 -0.881 1.00 0.00 C ATOM 302 C CYS A 21 0.300 2.684 -0.536 1.00 0.00 C ATOM 303 O CYS A 21 0.176 3.644 -1.293 1.00 0.00 O ATOM 304 CB CYS A 21 0.171 0.874 -2.259 1.00 0.00 C ATOM 305 SG CYS A 21 -0.321 -0.831 -2.687 1.00 0.00 S ATOM 0 H CYS A 21 -2.121 2.180 -1.502 1.00 0.00 H new ATOM 0 HA CYS A 21 0.005 0.598 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.221 1.554 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.258 0.947 -2.298 1.00 0.00 H new ATOM 310 N ASP A 22 0.944 2.743 0.618 1.00 0.00 N ATOM 311 CA ASP A 22 1.609 3.951 1.082 1.00 0.00 C ATOM 312 C ASP A 22 2.701 3.593 2.083 1.00 0.00 C ATOM 313 O ASP A 22 2.875 2.421 2.420 1.00 0.00 O ATOM 314 CB ASP A 22 0.594 4.902 1.724 1.00 0.00 C ATOM 315 CG ASP A 22 1.117 6.313 1.857 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.247 7.008 0.830 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.417 6.732 2.992 1.00 0.00 O ATOM 0 H ASP A 22 1.021 1.955 1.260 1.00 0.00 H new ATOM 0 HA ASP A 22 2.064 4.452 0.228 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.317 4.912 1.125 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.323 4.525 2.710 1.00 0.00 H new ATOM 322 N GLU A 23 3.407 4.601 2.577 1.00 0.00 N ATOM 323 CA GLU A 23 4.253 4.439 3.751 1.00 0.00 C ATOM 324 C GLU A 23 3.360 4.234 4.980 1.00 0.00 C ATOM 325 O GLU A 23 3.673 3.454 5.876 1.00 0.00 O ATOM 326 CB GLU A 23 5.148 5.670 3.939 1.00 0.00 C ATOM 327 CG GLU A 23 5.938 5.667 5.239 1.00 0.00 C ATOM 328 CD GLU A 23 7.435 5.614 5.020 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.982 6.534 4.374 1.00 0.00 O ATOM 330 OE2 GLU A 23 8.075 4.653 5.497 1.00 0.00 O ATOM 0 H GLU A 23 3.410 5.541 2.182 1.00 0.00 H new ATOM 0 HA GLU A 23 4.898 3.571 3.620 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.844 5.732 3.103 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.528 6.566 3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.691 6.562 5.810 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.634 4.811 5.841 1.00 0.00 H new ATOM 337 N LEU A 24 2.214 4.919 4.981 1.00 0.00 N ATOM 338 CA LEU A 24 1.253 4.845 6.083 1.00 0.00 C ATOM 339 C LEU A 24 0.439 3.554 6.035 1.00 0.00 C ATOM 340 O LEU A 24 -0.530 3.396 6.781 1.00 0.00 O ATOM 341 CB LEU A 24 0.297 6.037 6.027 1.00 0.00 C ATOM 342 CG LEU A 24 0.847 7.334 6.617 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.374 8.538 5.818 1.00 0.00 C ATOM 344 CD2 LEU A 24 0.440 7.475 8.075 1.00 0.00 C ATOM 0 H LEU A 24 1.927 5.537 4.222 1.00 0.00 H new ATOM 0 HA LEU A 24 1.822 4.862 7.013 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.024 6.216 4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.619 5.774 6.557 1.00 0.00 H new ATOM 0 HG LEU A 24 1.935 7.293 6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.779 9.449 6.258 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.718 8.449 4.788 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.715 8.580 5.834 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.842 8.405 8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.647 7.487 8.150 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.833 6.634 8.646 1.00 0.00 H new ATOM 356 N CYS A 25 0.835 2.635 5.163 1.00 0.00 N ATOM 357 CA CYS A 25 0.093 1.398 4.959 1.00 0.00 C ATOM 358 C CYS A 25 0.024 0.578 6.245 1.00 0.00 C ATOM 359 O CYS A 25 -1.029 0.036 6.587 1.00 0.00 O ATOM 360 CB CYS A 25 0.723 0.577 3.822 1.00 0.00 C ATOM 361 SG CYS A 25 1.491 -0.993 4.345 1.00 0.00 S ATOM 0 H CYS A 25 1.670 2.724 4.584 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.927 1.657 4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.046 0.360 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.479 1.188 3.328 1.00 0.00 H new ATOM 366 N SER A 26 1.137 0.514 6.966 1.00 0.00 N ATOM 367 CA SER A 26 1.217 -0.287 8.176 1.00 0.00 C ATOM 368 C SER A 26 0.432 0.353 9.315 1.00 0.00 C ATOM 369 O SER A 26 -0.101 -0.342 10.181 1.00 0.00 O ATOM 370 CB SER A 26 2.677 -0.467 8.577 1.00 0.00 C ATOM 371 OG SER A 26 3.532 0.285 7.725 1.00 0.00 O ATOM 0 H SER A 26 1.997 1.009 6.731 1.00 0.00 H new ATOM 0 HA SER A 26 0.774 -1.262 7.973 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.816 -0.150 9.611 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.945 -1.523 8.528 1.00 0.00 H new ATOM 0 HG SER A 26 3.472 1.235 7.957 1.00 0.00 H new ATOM 377 N TYR A 27 0.347 1.679 9.297 1.00 0.00 N ATOM 378 CA TYR A 27 -0.348 2.419 10.344 1.00 0.00 C ATOM 379 C TYR A 27 -1.830 2.056 10.371 1.00 0.00 C ATOM 380 O TYR A 27 -2.391 1.757 11.426 1.00 0.00 O ATOM 381 CB TYR A 27 -0.171 3.926 10.136 1.00 0.00 C ATOM 382 CG TYR A 27 -1.095 4.776 10.983 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.912 4.882 12.356 1.00 0.00 C ATOM 384 CD2 TYR A 27 -2.152 5.465 10.407 1.00 0.00 C ATOM 385 CE1 TYR A 27 -1.760 5.651 13.130 1.00 0.00 C ATOM 386 CE2 TYR A 27 -3.002 6.238 11.172 1.00 0.00 C ATOM 387 CZ TYR A 27 -2.804 6.328 12.535 1.00 0.00 C ATOM 388 OH TYR A 27 -3.655 7.091 13.307 1.00 0.00 O ATOM 0 H TYR A 27 0.752 2.265 8.567 1.00 0.00 H new ATOM 0 HA TYR A 27 0.088 2.145 11.305 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.861 4.195 10.360 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.340 4.160 9.085 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.094 4.355 12.826 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.313 5.395 9.341 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.606 5.722 14.197 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.818 6.770 10.706 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.336 7.503 12.734 1.00 0.00 H new ATOM 398 N TYR A 28 -2.459 2.083 9.205 1.00 0.00 N ATOM 399 CA TYR A 28 -3.867 1.714 9.093 1.00 0.00 C ATOM 400 C TYR A 28 -4.007 0.201 8.967 1.00 0.00 C ATOM 401 O TYR A 28 -5.098 -0.351 9.140 1.00 0.00 O ATOM 402 CB TYR A 28 -4.508 2.399 7.882 1.00 0.00 C ATOM 403 CG TYR A 28 -4.653 3.900 8.030 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.648 4.449 8.828 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.801 4.766 7.357 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.783 5.820 8.956 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.929 6.134 7.479 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.921 6.656 8.275 1.00 0.00 C ATOM 409 OH TYR A 28 -5.051 8.020 8.391 1.00 0.00 O ATOM 0 H TYR A 28 -2.021 2.355 8.325 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.381 2.045 9.995 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.907 2.188 6.997 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.493 1.964 7.710 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.327 3.796 9.357 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.024 4.361 6.726 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.558 6.233 9.585 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.254 6.792 6.952 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.365 8.461 7.848 1.00 0.00 H new ATOM 419 N GLN A 29 -2.886 -0.454 8.666 1.00 0.00 N ATOM 420 CA GLN A 29 -2.838 -1.900 8.464 1.00 0.00 C ATOM 421 C GLN A 29 -3.772 -2.315 7.334 1.00 0.00 C ATOM 422 O GLN A 29 -4.524 -3.281 7.449 1.00 0.00 O ATOM 423 CB GLN A 29 -3.184 -2.649 9.755 1.00 0.00 C ATOM 424 CG GLN A 29 -2.067 -3.557 10.245 1.00 0.00 C ATOM 425 CD GLN A 29 -1.745 -3.343 11.708 1.00 0.00 C ATOM 426 OE1 GLN A 29 -2.078 -4.168 12.558 1.00 0.00 O ATOM 427 NE2 GLN A 29 -1.102 -2.231 12.017 1.00 0.00 N ATOM 0 H GLN A 29 -1.983 0.006 8.555 1.00 0.00 H new ATOM 0 HA GLN A 29 -1.819 -2.167 8.184 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.421 -1.924 10.534 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.081 -3.246 9.591 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.353 -4.597 10.088 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.171 -3.379 9.650 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.843 -1.571 11.284 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.865 -2.032 12.989 1.00 0.00 H new ATOM 436 N SER A 30 -3.714 -1.571 6.241 1.00 0.00 N ATOM 437 CA SER A 30 -4.572 -1.824 5.096 1.00 0.00 C ATOM 438 C SER A 30 -3.783 -1.683 3.796 1.00 0.00 C ATOM 439 O SER A 30 -4.063 -0.807 2.979 1.00 0.00 O ATOM 440 CB SER A 30 -5.756 -0.850 5.111 1.00 0.00 C ATOM 441 OG SER A 30 -6.074 -0.450 6.435 1.00 0.00 O ATOM 0 H SER A 30 -3.078 -0.783 6.123 1.00 0.00 H new ATOM 0 HA SER A 30 -4.951 -2.844 5.156 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.516 0.028 4.511 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.625 -1.322 4.652 1.00 0.00 H new ATOM 0 HG SER A 30 -6.831 0.172 6.416 1.00 0.00 H new ATOM 447 N CYS A 31 -2.786 -2.537 3.616 1.00 0.00 N ATOM 448 CA CYS A 31 -1.965 -2.498 2.415 1.00 0.00 C ATOM 449 C CYS A 31 -2.358 -3.606 1.455 1.00 0.00 C ATOM 450 O CYS A 31 -2.877 -4.643 1.867 1.00 0.00 O ATOM 451 CB CYS A 31 -0.481 -2.640 2.760 1.00 0.00 C ATOM 452 SG CYS A 31 -0.073 -2.278 4.497 1.00 0.00 S ATOM 0 H CYS A 31 -2.527 -3.263 4.284 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.132 -1.532 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.163 -3.657 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.094 -1.973 2.118 1.00 0.00 H new ATOM 457 N CYS A 32 -2.117 -3.378 0.175 1.00 0.00 N ATOM 458 CA CYS A 32 -2.276 -4.422 -0.818 1.00 0.00 C ATOM 459 C CYS A 32 -1.029 -5.288 -0.830 1.00 0.00 C ATOM 460 O CYS A 32 0.085 -4.775 -0.730 1.00 0.00 O ATOM 461 CB CYS A 32 -2.512 -3.822 -2.204 1.00 0.00 C ATOM 462 SG CYS A 32 -3.421 -2.244 -2.188 1.00 0.00 S ATOM 0 H CYS A 32 -1.811 -2.480 -0.199 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.145 -5.029 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.549 -3.669 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.064 -4.541 -2.810 1.00 0.00 H new ATOM 467 N THR A 33 -1.217 -6.593 -0.944 1.00 0.00 N ATOM 468 CA THR A 33 -0.113 -7.543 -0.925 1.00 0.00 C ATOM 469 C THR A 33 0.847 -7.309 -2.092 1.00 0.00 C ATOM 470 O THR A 33 2.018 -7.671 -2.036 1.00 0.00 O ATOM 471 CB THR A 33 -0.660 -8.976 -0.989 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.093 -8.926 -1.102 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.265 -9.765 0.248 1.00 0.00 C ATOM 0 H THR A 33 -2.135 -7.024 -1.052 1.00 0.00 H new ATOM 0 HA THR A 33 0.439 -7.397 0.003 1.00 0.00 H new ATOM 0 HB THR A 33 -0.235 -9.478 -1.858 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.450 -9.838 -1.145 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.665 -10.776 0.177 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.822 -9.809 0.320 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.668 -9.277 1.135 1.00 0.00 H new ATOM 481 N ASP A 34 0.338 -6.660 -3.125 1.00 0.00 N ATOM 482 CA ASP A 34 1.085 -6.442 -4.355 1.00 0.00 C ATOM 483 C ASP A 34 1.957 -5.187 -4.288 1.00 0.00 C ATOM 484 O ASP A 34 2.385 -4.675 -5.324 1.00 0.00 O ATOM 485 CB ASP A 34 0.111 -6.311 -5.522 1.00 0.00 C ATOM 486 CG ASP A 34 0.213 -7.447 -6.515 1.00 0.00 C ATOM 487 OD1 ASP A 34 1.235 -8.157 -6.521 1.00 0.00 O ATOM 488 OD2 ASP A 34 -0.741 -7.637 -7.294 1.00 0.00 O ATOM 0 H ASP A 34 -0.604 -6.269 -3.136 1.00 0.00 H new ATOM 0 HA ASP A 34 1.744 -7.299 -4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.907 -6.267 -5.134 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.297 -5.369 -6.038 1.00 0.00 H new ATOM 493 N TYR A 35 2.224 -4.679 -3.086 1.00 0.00 N ATOM 494 CA TYR A 35 3.019 -3.463 -2.959 1.00 0.00 C ATOM 495 C TYR A 35 4.435 -3.700 -3.462 1.00 0.00 C ATOM 496 O TYR A 35 4.929 -2.994 -4.334 1.00 0.00 O ATOM 497 CB TYR A 35 3.071 -2.958 -1.508 1.00 0.00 C ATOM 498 CG TYR A 35 3.690 -1.575 -1.393 1.00 0.00 C ATOM 499 CD1 TYR A 35 5.057 -1.390 -1.556 1.00 0.00 C ATOM 500 CD2 TYR A 35 2.905 -0.456 -1.163 1.00 0.00 C ATOM 501 CE1 TYR A 35 5.620 -0.136 -1.490 1.00 0.00 C ATOM 502 CE2 TYR A 35 3.462 0.808 -1.103 1.00 0.00 C ATOM 503 CZ TYR A 35 4.819 0.961 -1.266 1.00 0.00 C ATOM 504 OH TYR A 35 5.373 2.220 -1.226 1.00 0.00 O ATOM 0 H TYR A 35 1.908 -5.082 -2.204 1.00 0.00 H new ATOM 0 HA TYR A 35 2.534 -2.699 -3.567 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.061 -2.935 -1.099 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.644 -3.660 -0.903 1.00 0.00 H new ATOM 0 HD1 TYR A 35 5.690 -2.246 -1.738 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.840 -0.574 -1.028 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.686 -0.013 -1.613 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.835 1.670 -0.929 1.00 0.00 H new ATOM 0 HH TYR A 35 4.670 2.882 -1.060 1.00 0.00 H new ATOM 514 N THR A 36 5.089 -4.693 -2.904 1.00 0.00 N ATOM 515 CA THR A 36 6.471 -4.961 -3.236 1.00 0.00 C ATOM 516 C THR A 36 6.602 -5.514 -4.648 1.00 0.00 C ATOM 517 O THR A 36 7.618 -5.317 -5.314 1.00 0.00 O ATOM 518 CB THR A 36 7.075 -5.928 -2.221 1.00 0.00 C ATOM 519 OG1 THR A 36 6.075 -6.867 -1.802 1.00 0.00 O ATOM 520 CG2 THR A 36 7.580 -5.154 -1.022 1.00 0.00 C ATOM 0 H THR A 36 4.686 -5.330 -2.217 1.00 0.00 H new ATOM 0 HA THR A 36 7.020 -4.020 -3.198 1.00 0.00 H new ATOM 0 HB THR A 36 7.906 -6.464 -2.680 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.463 -7.489 -1.152 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.011 -5.845 -0.298 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.341 -4.443 -1.342 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.752 -4.616 -0.561 1.00 0.00 H new ATOM 528 N ALA A 37 5.564 -6.202 -5.099 1.00 0.00 N ATOM 529 CA ALA A 37 5.537 -6.746 -6.445 1.00 0.00 C ATOM 530 C ALA A 37 5.451 -5.629 -7.482 1.00 0.00 C ATOM 531 O ALA A 37 6.307 -5.527 -8.363 1.00 0.00 O ATOM 532 CB ALA A 37 4.371 -7.711 -6.602 1.00 0.00 C ATOM 0 H ALA A 37 4.727 -6.396 -4.549 1.00 0.00 H new ATOM 0 HA ALA A 37 6.466 -7.291 -6.612 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.364 -8.111 -7.616 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.478 -8.529 -5.890 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.435 -7.185 -6.413 1.00 0.00 H new ATOM 538 N GLU A 38 4.443 -4.773 -7.350 1.00 0.00 N ATOM 539 CA GLU A 38 4.177 -3.738 -8.345 1.00 0.00 C ATOM 540 C GLU A 38 4.893 -2.425 -8.023 1.00 0.00 C ATOM 541 O GLU A 38 5.593 -1.878 -8.873 1.00 0.00 O ATOM 542 CB GLU A 38 2.671 -3.497 -8.470 1.00 0.00 C ATOM 543 CG GLU A 38 1.919 -4.682 -9.054 1.00 0.00 C ATOM 544 CD GLU A 38 2.605 -5.260 -10.275 1.00 0.00 C ATOM 545 OE1 GLU A 38 2.645 -4.579 -11.318 1.00 0.00 O ATOM 546 OE2 GLU A 38 3.105 -6.402 -10.201 1.00 0.00 O ATOM 0 H GLU A 38 3.795 -4.775 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 38 4.569 -4.098 -9.296 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.264 -3.267 -7.485 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.501 -2.622 -9.098 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.823 -5.457 -8.294 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.909 -4.371 -9.322 1.00 0.00 H new ATOM 553 N CYS A 39 4.740 -1.930 -6.798 1.00 0.00 N ATOM 554 CA CYS A 39 5.272 -0.612 -6.439 1.00 0.00 C ATOM 555 C CYS A 39 6.793 -0.642 -6.347 1.00 0.00 C ATOM 556 O CYS A 39 7.465 0.230 -6.902 1.00 0.00 O ATOM 557 CB CYS A 39 4.679 -0.114 -5.118 1.00 0.00 C ATOM 558 SG CYS A 39 2.864 -0.260 -4.999 1.00 0.00 S ATOM 0 H CYS A 39 4.257 -2.414 -6.041 1.00 0.00 H new ATOM 0 HA CYS A 39 4.983 0.080 -7.230 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.130 -0.673 -4.298 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.956 0.931 -4.981 1.00 0.00 H new ATOM 563 N LYS A 40 7.326 -1.651 -5.654 1.00 0.00 N ATOM 564 CA LYS A 40 8.772 -1.805 -5.488 1.00 0.00 C ATOM 565 C LYS A 40 9.367 -0.578 -4.797 1.00 0.00 C ATOM 566 O LYS A 40 9.986 0.272 -5.441 1.00 0.00 O ATOM 567 CB LYS A 40 9.459 -2.035 -6.838 1.00 0.00 C ATOM 568 CG LYS A 40 9.000 -3.295 -7.556 1.00 0.00 C ATOM 569 CD LYS A 40 10.178 -4.104 -8.075 1.00 0.00 C ATOM 570 CE LYS A 40 10.294 -5.441 -7.356 1.00 0.00 C ATOM 571 NZ LYS A 40 9.062 -6.258 -7.512 1.00 0.00 N ATOM 0 H LYS A 40 6.774 -2.377 -5.197 1.00 0.00 H new ATOM 0 HA LYS A 40 8.946 -2.680 -4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.273 -1.174 -7.480 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.536 -2.090 -6.682 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.409 -3.908 -6.875 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.349 -3.024 -8.387 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.061 -4.274 -9.145 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.099 -3.536 -7.941 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.148 -5.992 -7.749 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.485 -5.269 -6.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.312 -7.268 -7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.410 -6.057 -6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.601 -6.022 -8.414 1.00 0.00 H new ATOM 585 N PRO A 41 9.194 -0.487 -3.468 1.00 0.00 N ATOM 586 CA PRO A 41 9.618 0.674 -2.678 1.00 0.00 C ATOM 587 C PRO A 41 11.105 0.977 -2.834 1.00 0.00 C ATOM 588 O PRO A 41 11.484 2.028 -3.351 1.00 0.00 O ATOM 589 CB PRO A 41 9.301 0.273 -1.231 1.00 0.00 C ATOM 590 CG PRO A 41 9.106 -1.207 -1.265 1.00 0.00 C ATOM 591 CD PRO A 41 8.581 -1.523 -2.631 1.00 0.00 C ATOM 0 HA PRO A 41 9.108 1.582 -2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.115 0.547 -0.560 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.406 0.779 -0.870 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.045 -1.729 -1.077 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.405 -1.526 -0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.869 -2.524 -2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.492 -1.478 -2.665 1.00 0.00 H new ATOM 599 N GLN A 42 11.943 0.049 -2.393 1.00 0.00 N ATOM 600 CA GLN A 42 13.381 0.210 -2.483 1.00 0.00 C ATOM 601 C GLN A 42 14.073 -1.144 -2.480 1.00 0.00 C ATOM 602 O GLN A 42 13.909 -1.932 -1.549 1.00 0.00 O ATOM 603 CB GLN A 42 13.892 1.053 -1.316 1.00 0.00 C ATOM 604 CG GLN A 42 14.973 2.039 -1.717 1.00 0.00 C ATOM 605 CD GLN A 42 16.365 1.442 -1.642 1.00 0.00 C ATOM 606 OE1 GLN A 42 16.660 0.626 -0.770 1.00 0.00 O ATOM 607 NE2 GLN A 42 17.225 1.838 -2.563 1.00 0.00 N ATOM 0 H GLN A 42 11.645 -0.828 -1.967 1.00 0.00 H new ATOM 0 HA GLN A 42 13.610 0.719 -3.420 1.00 0.00 H new ATOM 0 HB2 GLN A 42 13.056 1.599 -0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 42 14.282 0.392 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 42 14.785 2.385 -2.733 1.00 0.00 H new ATOM 0 HG3 GLN A 42 14.921 2.913 -1.068 1.00 0.00 H new ATOM 0 HE21 GLN A 42 16.940 2.517 -3.269 1.00 0.00 H new ATOM 0 HE22 GLN A 42 18.174 1.465 -2.568 1.00 0.00 H new ATOM 616 N VAL A 43 14.828 -1.417 -3.531 1.00 0.00 N ATOM 617 CA VAL A 43 15.624 -2.631 -3.594 1.00 0.00 C ATOM 618 C VAL A 43 17.042 -2.338 -3.123 1.00 0.00 C ATOM 619 O VAL A 43 17.928 -2.040 -3.923 1.00 0.00 O ATOM 620 CB VAL A 43 15.666 -3.233 -5.014 1.00 0.00 C ATOM 621 CG1 VAL A 43 16.260 -4.634 -4.979 1.00 0.00 C ATOM 622 CG2 VAL A 43 14.278 -3.251 -5.636 1.00 0.00 C ATOM 0 H VAL A 43 14.906 -0.815 -4.351 1.00 0.00 H new ATOM 0 HA VAL A 43 15.152 -3.365 -2.941 1.00 0.00 H new ATOM 0 HB VAL A 43 16.304 -2.604 -5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 43 16.283 -5.045 -5.988 1.00 0.00 H new ATOM 0 HG12 VAL A 43 17.274 -4.589 -4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 43 15.649 -5.272 -4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 43 14.333 -3.680 -6.637 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.611 -3.853 -5.019 1.00 0.00 H new ATOM 0 HG23 VAL A 43 13.894 -2.233 -5.698 1.00 0.00 H new ATOM 632 N THR A 44 17.233 -2.395 -1.816 1.00 0.00 N ATOM 633 CA THR A 44 18.524 -2.121 -1.211 1.00 0.00 C ATOM 634 C THR A 44 19.568 -3.153 -1.628 1.00 0.00 C ATOM 635 O THR A 44 19.545 -4.296 -1.172 1.00 0.00 O ATOM 636 CB THR A 44 18.403 -2.109 0.321 1.00 0.00 C ATOM 637 OG1 THR A 44 17.083 -1.682 0.692 1.00 0.00 O ATOM 638 CG2 THR A 44 19.440 -1.184 0.945 1.00 0.00 C ATOM 0 H THR A 44 16.500 -2.632 -1.147 1.00 0.00 H new ATOM 0 HA THR A 44 18.848 -1.141 -1.562 1.00 0.00 H new ATOM 0 HB THR A 44 18.583 -3.118 0.691 1.00 0.00 H new ATOM 0 HG1 THR A 44 16.846 -0.876 0.187 1.00 0.00 H new ATOM 0 HG21 THR A 44 19.332 -1.195 2.030 1.00 0.00 H new ATOM 0 HG22 THR A 44 20.440 -1.525 0.677 1.00 0.00 H new ATOM 0 HG23 THR A 44 19.292 -0.169 0.576 1.00 0.00 H new ATOM 646 N ARG A 45 20.471 -2.751 -2.509 1.00 0.00 N ATOM 647 CA ARG A 45 21.555 -3.618 -2.937 1.00 0.00 C ATOM 648 C ARG A 45 22.657 -3.623 -1.886 1.00 0.00 C ATOM 649 O ARG A 45 23.412 -2.658 -1.754 1.00 0.00 O ATOM 650 CB ARG A 45 22.109 -3.163 -4.291 1.00 0.00 C ATOM 651 CG ARG A 45 23.149 -4.108 -4.870 1.00 0.00 C ATOM 652 CD ARG A 45 22.502 -5.250 -5.638 1.00 0.00 C ATOM 653 NE ARG A 45 23.470 -6.290 -5.984 1.00 0.00 N ATOM 654 CZ ARG A 45 24.077 -6.381 -7.167 1.00 0.00 C ATOM 655 NH1 ARG A 45 23.761 -5.541 -8.145 1.00 0.00 N ATOM 656 NH2 ARG A 45 24.991 -7.324 -7.375 1.00 0.00 N ATOM 0 H ARG A 45 20.473 -1.827 -2.942 1.00 0.00 H new ATOM 0 HA ARG A 45 21.169 -4.631 -3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 45 21.285 -3.066 -4.998 1.00 0.00 H new ATOM 0 HB3 ARG A 45 22.551 -2.173 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 45 23.815 -3.555 -5.532 1.00 0.00 H new ATOM 0 HG3 ARG A 45 23.763 -4.512 -4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 45 21.702 -5.684 -5.038 1.00 0.00 H new ATOM 0 HD3 ARG A 45 22.044 -4.862 -6.548 1.00 0.00 H new ATOM 0 HE ARG A 45 23.695 -6.989 -5.276 1.00 0.00 H new ATOM 0 HH11 ARG A 45 23.052 -4.824 -7.992 1.00 0.00 H new ATOM 0 HH12 ARG A 45 24.227 -5.613 -9.049 1.00 0.00 H new ATOM 0 HH21 ARG A 45 25.228 -7.978 -6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 45 25.455 -7.393 -8.281 1.00 0.00 H new ATOM 670 N GLY A 46 22.734 -4.706 -1.132 1.00 0.00 N ATOM 671 CA GLY A 46 23.710 -4.808 -0.069 1.00 0.00 C ATOM 672 C GLY A 46 23.203 -5.669 1.063 1.00 0.00 C ATOM 673 O GLY A 46 23.302 -5.298 2.234 1.00 0.00 O ATOM 0 H GLY A 46 22.133 -5.523 -1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 46 24.636 -5.229 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.947 -3.813 0.307 1.00 0.00 H new ATOM 677 N ASP A 47 22.654 -6.819 0.710 1.00 0.00 N ATOM 678 CA ASP A 47 22.074 -7.725 1.687 1.00 0.00 C ATOM 679 C ASP A 47 23.118 -8.721 2.176 1.00 0.00 C ATOM 680 O ASP A 47 24.243 -8.718 1.635 1.00 0.00 O ATOM 681 CB ASP A 47 20.863 -8.450 1.085 1.00 0.00 C ATOM 682 CG ASP A 47 21.200 -9.809 0.495 1.00 0.00 C ATOM 683 OD1 ASP A 47 22.032 -9.874 -0.437 1.00 0.00 O ATOM 684 OD2 ASP A 47 20.609 -10.814 0.945 1.00 0.00 O ATOM 0 H ASP A 47 22.598 -7.149 -0.253 1.00 0.00 H new ATOM 0 HA ASP A 47 21.734 -7.145 2.545 1.00 0.00 H new ATOM 0 HB2 ASP A 47 20.105 -8.576 1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 47 20.425 -7.824 0.308 1.00 0.00 H new TER 689 ASP A 47