USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 29 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 GLN : amide:sc= -3.86! C(o=-10!,f=-12!) USER MOD Set 1.3: A 33 LYS NZ :NH3+ 159:sc= -6.18! (180deg=-4.04!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= -0.247 (180deg=-0.289) USER MOD Single : A 16 ASN : amide:sc= -0.724 X(o=-0.72,f=-0.32) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -10.3! C(o=-11!,f=-10!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0947 K(o=-0.095,f=-1.4) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.56 F(o=-3.1!,f=-1.6) USER MOD Single : A 36 THR OG1 : rot 17:sc= 0.922 USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0149) USER MOD Single : A 41 SER OG : rot -57:sc= 0.0955 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.306 -32.889 -19.197 1.00 0.00 N ATOM 2 CA GLY A 1 -13.499 -32.483 -17.818 1.00 0.00 C ATOM 3 C GLY A 1 -13.722 -30.990 -17.679 1.00 0.00 C ATOM 4 O GLY A 1 -12.999 -30.190 -18.272 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.158 -33.918 -19.239 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.148 -32.638 -19.754 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.474 -32.403 -19.589 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.354 -33.015 -17.402 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.627 -32.773 -17.232 1.00 0.00 H new ATOM 8 N SER A 2 -14.727 -30.614 -16.894 1.00 0.00 N ATOM 9 CA SER A 2 -15.047 -29.207 -16.683 1.00 0.00 C ATOM 10 C SER A 2 -15.260 -28.914 -15.201 1.00 0.00 C ATOM 11 O SER A 2 -15.980 -29.636 -14.512 1.00 0.00 O ATOM 12 CB SER A 2 -16.298 -28.823 -17.475 1.00 0.00 C ATOM 13 OG SER A 2 -16.145 -29.131 -18.850 1.00 0.00 O ATOM 0 H SER A 2 -15.333 -31.264 -16.394 1.00 0.00 H new ATOM 0 HA SER A 2 -14.205 -28.612 -17.036 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.163 -29.352 -17.074 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.494 -27.757 -17.357 1.00 0.00 H new ATOM 0 HG SER A 2 -16.958 -28.878 -19.334 1.00 0.00 H new ATOM 19 N SER A 3 -14.627 -27.850 -14.718 1.00 0.00 N ATOM 20 CA SER A 3 -14.743 -27.463 -13.317 1.00 0.00 C ATOM 21 C SER A 3 -15.783 -26.360 -13.142 1.00 0.00 C ATOM 22 O SER A 3 -16.312 -25.831 -14.118 1.00 0.00 O ATOM 23 CB SER A 3 -13.389 -26.991 -12.782 1.00 0.00 C ATOM 24 OG SER A 3 -12.389 -27.974 -12.988 1.00 0.00 O ATOM 0 H SER A 3 -14.029 -27.241 -15.276 1.00 0.00 H new ATOM 0 HA SER A 3 -15.066 -28.337 -12.750 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.101 -26.065 -13.279 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.472 -26.769 -11.718 1.00 0.00 H new ATOM 0 HG SER A 3 -11.533 -27.648 -12.639 1.00 0.00 H new ATOM 30 N GLY A 4 -16.071 -26.020 -11.890 1.00 0.00 N ATOM 31 CA GLY A 4 -17.047 -24.983 -11.608 1.00 0.00 C ATOM 32 C GLY A 4 -16.458 -23.833 -10.815 1.00 0.00 C ATOM 33 O GLY A 4 -16.398 -23.885 -9.587 1.00 0.00 O ATOM 0 H GLY A 4 -15.646 -26.444 -11.065 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.451 -24.604 -12.547 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.880 -25.414 -11.053 1.00 0.00 H new ATOM 37 N SER A 5 -16.022 -22.793 -11.518 1.00 0.00 N ATOM 38 CA SER A 5 -15.431 -21.628 -10.872 1.00 0.00 C ATOM 39 C SER A 5 -16.495 -20.581 -10.559 1.00 0.00 C ATOM 40 O SER A 5 -16.684 -19.626 -11.312 1.00 0.00 O ATOM 41 CB SER A 5 -14.348 -21.018 -11.765 1.00 0.00 C ATOM 42 OG SER A 5 -13.881 -19.790 -11.234 1.00 0.00 O ATOM 0 H SER A 5 -16.067 -22.734 -12.535 1.00 0.00 H new ATOM 0 HA SER A 5 -14.980 -21.954 -9.935 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.516 -21.716 -11.861 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.746 -20.857 -12.767 1.00 0.00 H new ATOM 0 HG SER A 5 -13.189 -19.421 -11.822 1.00 0.00 H new ATOM 48 N SER A 6 -17.189 -20.769 -9.441 1.00 0.00 N ATOM 49 CA SER A 6 -18.239 -19.844 -9.028 1.00 0.00 C ATOM 50 C SER A 6 -18.181 -19.593 -7.524 1.00 0.00 C ATOM 51 O SER A 6 -17.960 -20.513 -6.738 1.00 0.00 O ATOM 52 CB SER A 6 -19.613 -20.394 -9.412 1.00 0.00 C ATOM 53 OG SER A 6 -19.665 -20.720 -10.790 1.00 0.00 O ATOM 0 H SER A 6 -17.043 -21.553 -8.805 1.00 0.00 H new ATOM 0 HA SER A 6 -18.078 -18.897 -9.543 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.833 -21.280 -8.817 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.381 -19.656 -9.180 1.00 0.00 H new ATOM 0 HG SER A 6 -20.553 -21.071 -11.010 1.00 0.00 H new ATOM 59 N GLY A 7 -18.381 -18.338 -7.132 1.00 0.00 N ATOM 60 CA GLY A 7 -18.348 -17.987 -5.724 1.00 0.00 C ATOM 61 C GLY A 7 -18.082 -16.512 -5.501 1.00 0.00 C ATOM 62 O GLY A 7 -16.939 -16.103 -5.293 1.00 0.00 O ATOM 0 H GLY A 7 -18.565 -17.559 -7.764 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.299 -18.255 -5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.576 -18.572 -5.225 1.00 0.00 H new ATOM 66 N THR A 8 -19.140 -15.708 -5.545 1.00 0.00 N ATOM 67 CA THR A 8 -19.015 -14.269 -5.349 1.00 0.00 C ATOM 68 C THR A 8 -18.124 -13.952 -4.153 1.00 0.00 C ATOM 69 O THR A 8 -18.204 -14.609 -3.116 1.00 0.00 O ATOM 70 CB THR A 8 -20.391 -13.609 -5.138 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.053 -14.203 -4.016 1.00 0.00 O ATOM 72 CG2 THR A 8 -21.258 -13.757 -6.380 1.00 0.00 C ATOM 0 H THR A 8 -20.093 -16.029 -5.715 1.00 0.00 H new ATOM 0 HA THR A 8 -18.561 -13.865 -6.254 1.00 0.00 H new ATOM 0 HB THR A 8 -20.234 -12.547 -4.947 1.00 0.00 H new ATOM 0 HG1 THR A 8 -21.926 -13.777 -3.888 1.00 0.00 H new ATOM 0 HG21 THR A 8 -22.225 -13.284 -6.208 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.765 -13.279 -7.227 1.00 0.00 H new ATOM 0 HG23 THR A 8 -21.406 -14.815 -6.597 1.00 0.00 H new ATOM 80 N GLY A 9 -17.276 -12.940 -4.305 1.00 0.00 N ATOM 81 CA GLY A 9 -16.382 -12.554 -3.229 1.00 0.00 C ATOM 82 C GLY A 9 -17.092 -11.781 -2.134 1.00 0.00 C ATOM 83 O GLY A 9 -18.318 -11.681 -2.133 1.00 0.00 O ATOM 0 H GLY A 9 -17.192 -12.381 -5.154 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.926 -13.447 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.573 -11.945 -3.633 1.00 0.00 H new ATOM 87 N GLU A 10 -16.319 -11.236 -1.200 1.00 0.00 N ATOM 88 CA GLU A 10 -16.884 -10.472 -0.094 1.00 0.00 C ATOM 89 C GLU A 10 -16.437 -9.014 -0.156 1.00 0.00 C ATOM 90 O GLU A 10 -16.147 -8.396 0.869 1.00 0.00 O ATOM 91 CB GLU A 10 -16.469 -11.086 1.244 1.00 0.00 C ATOM 92 CG GLU A 10 -17.280 -10.579 2.425 1.00 0.00 C ATOM 93 CD GLU A 10 -16.622 -10.882 3.757 1.00 0.00 C ATOM 94 OE1 GLU A 10 -15.514 -10.361 4.003 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.215 -11.639 4.554 1.00 0.00 O ATOM 0 H GLU A 10 -15.302 -11.309 -1.187 1.00 0.00 H new ATOM 0 HA GLU A 10 -17.970 -10.506 -0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.570 -12.170 1.184 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.415 -10.873 1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.420 -9.502 2.330 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -18.271 -11.032 2.402 1.00 0.00 H new ATOM 102 N LYS A 11 -16.383 -8.469 -1.367 1.00 0.00 N ATOM 103 CA LYS A 11 -15.973 -7.084 -1.566 1.00 0.00 C ATOM 104 C LYS A 11 -14.841 -6.710 -0.614 1.00 0.00 C ATOM 105 O LYS A 11 -14.858 -5.639 -0.006 1.00 0.00 O ATOM 106 CB LYS A 11 -17.161 -6.144 -1.358 1.00 0.00 C ATOM 107 CG LYS A 11 -16.908 -4.727 -1.843 1.00 0.00 C ATOM 108 CD LYS A 11 -17.290 -4.561 -3.304 1.00 0.00 C ATOM 109 CE LYS A 11 -16.150 -4.961 -4.227 1.00 0.00 C ATOM 110 NZ LYS A 11 -16.332 -4.419 -5.602 1.00 0.00 N ATOM 0 H LYS A 11 -16.618 -8.966 -2.226 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.612 -6.981 -2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.029 -6.548 -1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.411 -6.117 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.479 -4.026 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.855 -4.479 -1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.167 -5.169 -3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.566 -3.524 -3.493 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.207 -4.600 -3.816 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.083 -6.048 -4.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.534 -4.714 -6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.219 -4.783 -6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.370 -3.380 -5.564 1.00 0.00 H new ATOM 124 N ARG A 12 -13.860 -7.598 -0.490 1.00 0.00 N ATOM 125 CA ARG A 12 -12.721 -7.359 0.388 1.00 0.00 C ATOM 126 C ARG A 12 -11.540 -6.791 -0.395 1.00 0.00 C ATOM 127 O ARG A 12 -11.052 -7.412 -1.340 1.00 0.00 O ATOM 128 CB ARG A 12 -12.307 -8.657 1.085 1.00 0.00 C ATOM 129 CG ARG A 12 -11.915 -9.767 0.123 1.00 0.00 C ATOM 130 CD ARG A 12 -11.711 -11.087 0.849 1.00 0.00 C ATOM 131 NE ARG A 12 -11.609 -12.211 -0.078 1.00 0.00 N ATOM 132 CZ ARG A 12 -10.526 -12.471 -0.802 1.00 0.00 C ATOM 133 NH1 ARG A 12 -9.458 -11.691 -0.707 1.00 0.00 N ATOM 134 NH2 ARG A 12 -10.510 -13.513 -1.623 1.00 0.00 N ATOM 0 H ARG A 12 -13.831 -8.489 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.021 -6.629 1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.468 -8.451 1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.131 -9.003 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -12.690 -9.883 -0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.998 -9.492 -0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.806 -11.032 1.453 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.542 -11.256 1.534 1.00 0.00 H new ATOM 0 HE ARG A 12 -12.414 -12.830 -0.175 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.467 -10.889 -0.077 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.628 -11.893 -1.264 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.330 -14.115 -1.699 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.678 -13.712 -2.179 1.00 0.00 H new ATOM 148 N TYR A 13 -11.088 -5.608 0.004 1.00 0.00 N ATOM 149 CA TYR A 13 -9.967 -4.954 -0.662 1.00 0.00 C ATOM 150 C TYR A 13 -8.644 -5.601 -0.263 1.00 0.00 C ATOM 151 O TYR A 13 -8.128 -5.364 0.829 1.00 0.00 O ATOM 152 CB TYR A 13 -9.943 -3.463 -0.320 1.00 0.00 C ATOM 153 CG TYR A 13 -11.292 -2.792 -0.441 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.085 -2.980 -1.566 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.774 -1.970 0.571 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.318 -2.367 -1.681 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.007 -1.355 0.465 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.775 -1.556 -0.663 1.00 0.00 C ATOM 159 OH TYR A 13 -15.003 -0.946 -0.774 1.00 0.00 O ATOM 0 H TYR A 13 -11.480 -5.082 0.785 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.098 -5.071 -1.738 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.575 -3.338 0.698 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.236 -2.959 -0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.732 -3.616 -2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.175 -1.809 1.455 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.921 -2.522 -2.564 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.367 -0.720 1.261 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.176 -0.410 0.028 1.00 0.00 H new ATOM 169 N LYS A 14 -8.100 -6.418 -1.158 1.00 0.00 N ATOM 170 CA LYS A 14 -6.836 -7.099 -0.903 1.00 0.00 C ATOM 171 C LYS A 14 -5.654 -6.216 -1.290 1.00 0.00 C ATOM 172 O LYS A 14 -5.648 -5.604 -2.358 1.00 0.00 O ATOM 173 CB LYS A 14 -6.777 -8.417 -1.680 1.00 0.00 C ATOM 174 CG LYS A 14 -5.618 -9.311 -1.275 1.00 0.00 C ATOM 175 CD LYS A 14 -5.381 -10.412 -2.293 1.00 0.00 C ATOM 176 CE LYS A 14 -3.933 -10.879 -2.283 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.047 -9.956 -3.045 1.00 0.00 N ATOM 0 H LYS A 14 -8.515 -6.625 -2.067 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.775 -7.310 0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.711 -8.958 -1.532 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.701 -8.198 -2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.714 -8.711 -1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.822 -9.754 -0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.038 -11.255 -2.078 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.641 -10.051 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.582 -10.952 -1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.871 -11.879 -2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.055 -10.242 -2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.291 -9.996 -4.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.175 -8.985 -2.696 1.00 0.00 H new ATOM 191 N CYS A 15 -4.656 -6.155 -0.416 1.00 0.00 N ATOM 192 CA CYS A 15 -3.468 -5.348 -0.666 1.00 0.00 C ATOM 193 C CYS A 15 -2.567 -6.012 -1.703 1.00 0.00 C ATOM 194 O CYS A 15 -1.763 -6.884 -1.374 1.00 0.00 O ATOM 195 CB CYS A 15 -2.692 -5.128 0.634 1.00 0.00 C ATOM 196 SG CYS A 15 -1.417 -3.831 0.530 1.00 0.00 S ATOM 0 H CYS A 15 -4.646 -6.655 0.473 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.791 -4.383 -1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.396 -4.868 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.218 -6.066 0.925 1.00 0.00 H new ATOM 201 N ASN A 16 -2.708 -5.593 -2.956 1.00 0.00 N ATOM 202 CA ASN A 16 -1.907 -6.148 -4.042 1.00 0.00 C ATOM 203 C ASN A 16 -0.421 -6.106 -3.698 1.00 0.00 C ATOM 204 O ASN A 16 0.386 -6.806 -4.308 1.00 0.00 O ATOM 205 CB ASN A 16 -2.165 -5.377 -5.338 1.00 0.00 C ATOM 206 CG ASN A 16 -2.479 -3.914 -5.089 1.00 0.00 C ATOM 207 OD1 ASN A 16 -1.576 -3.089 -4.949 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.765 -3.587 -5.031 1.00 0.00 N ATOM 0 H ASN A 16 -3.369 -4.872 -3.245 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.199 -7.189 -4.182 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.290 -5.453 -5.983 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.996 -5.838 -5.872 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.038 -2.618 -4.865 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.480 -4.304 -5.153 1.00 0.00 H new ATOM 215 N GLU A 17 -0.069 -5.280 -2.718 1.00 0.00 N ATOM 216 CA GLU A 17 1.320 -5.147 -2.294 1.00 0.00 C ATOM 217 C GLU A 17 1.777 -6.387 -1.532 1.00 0.00 C ATOM 218 O GLU A 17 2.686 -7.096 -1.965 1.00 0.00 O ATOM 219 CB GLU A 17 1.492 -3.904 -1.418 1.00 0.00 C ATOM 220 CG GLU A 17 0.881 -2.648 -2.016 1.00 0.00 C ATOM 221 CD GLU A 17 1.696 -2.095 -3.169 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.920 -2.341 -3.203 1.00 0.00 O ATOM 223 OE2 GLU A 17 1.109 -1.417 -4.038 1.00 0.00 O ATOM 0 H GLU A 17 -0.726 -4.693 -2.203 1.00 0.00 H new ATOM 0 HA GLU A 17 1.937 -5.042 -3.186 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.038 -4.090 -0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.555 -3.735 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.128 -2.869 -2.363 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.792 -1.887 -1.241 1.00 0.00 H new ATOM 230 N CYS A 18 1.141 -6.643 -0.394 1.00 0.00 N ATOM 231 CA CYS A 18 1.482 -7.797 0.430 1.00 0.00 C ATOM 232 C CYS A 18 0.401 -8.870 0.337 1.00 0.00 C ATOM 233 O CYS A 18 0.700 -10.059 0.237 1.00 0.00 O ATOM 234 CB CYS A 18 1.669 -7.371 1.888 1.00 0.00 C ATOM 235 SG CYS A 18 0.250 -6.467 2.586 1.00 0.00 S ATOM 0 H CYS A 18 0.386 -6.067 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 18 2.417 -8.215 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.855 -8.258 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.557 -6.744 1.961 1.00 0.00 H new ATOM 240 N GLY A 19 -0.857 -8.440 0.372 1.00 0.00 N ATOM 241 CA GLY A 19 -1.963 -9.376 0.290 1.00 0.00 C ATOM 242 C GLY A 19 -2.953 -9.204 1.425 1.00 0.00 C ATOM 243 O GLY A 19 -3.917 -9.961 1.539 1.00 0.00 O ATOM 0 H GLY A 19 -1.130 -7.461 0.456 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.478 -9.242 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.575 -10.394 0.302 1.00 0.00 H new ATOM 247 N LYS A 20 -2.715 -8.205 2.269 1.00 0.00 N ATOM 248 CA LYS A 20 -3.592 -7.935 3.402 1.00 0.00 C ATOM 249 C LYS A 20 -5.019 -7.668 2.934 1.00 0.00 C ATOM 250 O LYS A 20 -5.316 -7.742 1.741 1.00 0.00 O ATOM 251 CB LYS A 20 -3.073 -6.737 4.201 1.00 0.00 C ATOM 252 CG LYS A 20 -2.041 -7.107 5.251 1.00 0.00 C ATOM 253 CD LYS A 20 -1.983 -6.075 6.364 1.00 0.00 C ATOM 254 CE LYS A 20 -2.995 -6.378 7.458 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.882 -5.426 8.598 1.00 0.00 N ATOM 0 H LYS A 20 -1.922 -7.569 2.189 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.598 -8.816 4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.635 -6.014 3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.914 -6.244 4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.282 -8.083 5.671 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.060 -7.195 4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.980 -6.054 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.175 -5.084 5.953 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.002 -6.331 7.044 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.846 -7.396 7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.589 -5.666 9.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.929 -5.489 9.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.049 -4.457 8.259 1.00 0.00 H new ATOM 269 N VAL A 21 -5.899 -7.355 3.880 1.00 0.00 N ATOM 270 CA VAL A 21 -7.294 -7.074 3.563 1.00 0.00 C ATOM 271 C VAL A 21 -7.900 -6.101 4.568 1.00 0.00 C ATOM 272 O VAL A 21 -7.462 -6.023 5.716 1.00 0.00 O ATOM 273 CB VAL A 21 -8.136 -8.364 3.543 1.00 0.00 C ATOM 274 CG1 VAL A 21 -7.935 -9.113 2.234 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.785 -9.247 4.731 1.00 0.00 C ATOM 0 H VAL A 21 -5.670 -7.290 4.872 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.309 -6.624 2.570 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.189 -8.092 3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.538 -10.021 2.238 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.240 -8.479 1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.883 -9.376 2.123 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.389 -10.154 4.701 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.729 -9.513 4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.985 -8.708 5.657 1.00 0.00 H new ATOM 285 N PHE A 22 -8.912 -5.359 4.129 1.00 0.00 N ATOM 286 CA PHE A 22 -9.579 -4.389 4.989 1.00 0.00 C ATOM 287 C PHE A 22 -11.045 -4.233 4.598 1.00 0.00 C ATOM 288 O PHE A 22 -11.387 -4.241 3.415 1.00 0.00 O ATOM 289 CB PHE A 22 -8.871 -3.035 4.911 1.00 0.00 C ATOM 290 CG PHE A 22 -7.375 -3.134 5.001 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.649 -3.775 4.010 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.694 -2.586 6.076 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.273 -3.868 4.091 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.318 -2.676 6.162 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.606 -3.317 5.168 1.00 0.00 C ATOM 0 H PHE A 22 -9.288 -5.411 3.182 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.532 -4.757 6.014 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.139 -2.547 3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.234 -2.397 5.717 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.165 -4.207 3.165 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.245 -2.082 6.856 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.719 -4.371 3.313 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.800 -2.245 7.006 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.530 -3.388 5.232 1.00 0.00 H new ATOM 305 N SER A 23 -11.907 -4.091 5.600 1.00 0.00 N ATOM 306 CA SER A 23 -13.337 -3.937 5.361 1.00 0.00 C ATOM 307 C SER A 23 -13.612 -2.735 4.463 1.00 0.00 C ATOM 308 O SER A 23 -14.406 -2.816 3.525 1.00 0.00 O ATOM 309 CB SER A 23 -14.082 -3.777 6.688 1.00 0.00 C ATOM 310 OG SER A 23 -15.464 -3.544 6.473 1.00 0.00 O ATOM 0 H SER A 23 -11.640 -4.079 6.584 1.00 0.00 H new ATOM 0 HA SER A 23 -13.695 -4.835 4.856 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.951 -4.675 7.292 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.654 -2.948 7.251 1.00 0.00 H new ATOM 0 HG SER A 23 -15.918 -3.447 7.336 1.00 0.00 H new ATOM 316 N ARG A 24 -12.950 -1.620 4.757 1.00 0.00 N ATOM 317 CA ARG A 24 -13.123 -0.401 3.977 1.00 0.00 C ATOM 318 C ARG A 24 -11.838 -0.041 3.238 1.00 0.00 C ATOM 319 O ARG A 24 -10.755 -0.503 3.595 1.00 0.00 O ATOM 320 CB ARG A 24 -13.543 0.756 4.886 1.00 0.00 C ATOM 321 CG ARG A 24 -14.623 0.382 5.888 1.00 0.00 C ATOM 322 CD ARG A 24 -15.493 1.578 6.241 1.00 0.00 C ATOM 323 NE ARG A 24 -16.324 1.322 7.415 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.424 2.010 7.701 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.823 2.990 6.902 1.00 0.00 N ATOM 326 NH2 ARG A 24 -18.127 1.718 8.787 1.00 0.00 N ATOM 0 H ARG A 24 -12.289 -1.536 5.530 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.907 -0.579 3.241 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.668 1.119 5.426 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.901 1.580 4.269 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.245 -0.412 5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.161 -0.013 6.793 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.859 2.445 6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.131 1.826 5.392 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.044 0.574 8.050 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.285 3.217 6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.668 3.517 7.124 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.823 0.964 9.404 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.971 2.247 9.005 1.00 0.00 H new ATOM 340 N ASN A 25 -11.966 0.787 2.206 1.00 0.00 N ATOM 341 CA ASN A 25 -10.815 1.208 1.416 1.00 0.00 C ATOM 342 C ASN A 25 -10.041 2.314 2.129 1.00 0.00 C ATOM 343 O ASN A 25 -8.814 2.371 2.059 1.00 0.00 O ATOM 344 CB ASN A 25 -11.266 1.693 0.037 1.00 0.00 C ATOM 345 CG ASN A 25 -11.323 0.571 -0.980 1.00 0.00 C ATOM 346 OD1 ASN A 25 -10.232 -0.176 -1.099 1.00 0.00 O flip ATOM 347 ND2 ASN A 25 -12.337 0.377 -1.651 1.00 0.00 N flip ATOM 0 H ASN A 25 -12.855 1.180 1.897 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.156 0.348 1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.250 2.154 0.121 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.582 2.465 -0.315 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.153 0.976 -1.527 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.361 -0.383 -2.331 1.00 0.00 H new ATOM 354 N SER A 26 -10.769 3.190 2.815 1.00 0.00 N ATOM 355 CA SER A 26 -10.152 4.296 3.538 1.00 0.00 C ATOM 356 C SER A 26 -9.148 3.781 4.564 1.00 0.00 C ATOM 357 O SER A 26 -8.284 4.524 5.029 1.00 0.00 O ATOM 358 CB SER A 26 -11.223 5.139 4.233 1.00 0.00 C ATOM 359 OG SER A 26 -10.651 6.271 4.864 1.00 0.00 O ATOM 0 H SER A 26 -11.786 3.155 2.885 1.00 0.00 H new ATOM 0 HA SER A 26 -9.621 4.918 2.817 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.966 5.462 3.504 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.745 4.532 4.972 1.00 0.00 H new ATOM 0 HG SER A 26 -11.356 6.794 5.299 1.00 0.00 H new ATOM 365 N GLN A 27 -9.269 2.504 4.912 1.00 0.00 N ATOM 366 CA GLN A 27 -8.372 1.889 5.884 1.00 0.00 C ATOM 367 C GLN A 27 -7.224 1.168 5.186 1.00 0.00 C ATOM 368 O GLN A 27 -6.107 1.110 5.703 1.00 0.00 O ATOM 369 CB GLN A 27 -9.142 0.908 6.770 1.00 0.00 C ATOM 370 CG GLN A 27 -10.175 1.577 7.663 1.00 0.00 C ATOM 371 CD GLN A 27 -9.546 2.437 8.741 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.340 2.373 8.977 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.363 3.250 9.401 1.00 0.00 N ATOM 0 H GLN A 27 -9.979 1.875 4.536 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.954 2.680 6.507 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.641 0.175 6.137 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.434 0.362 7.393 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.834 2.193 7.051 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.796 0.812 8.130 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.357 3.270 9.172 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.997 3.854 10.137 1.00 0.00 H new ATOM 382 N LEU A 28 -7.505 0.620 4.009 1.00 0.00 N ATOM 383 CA LEU A 28 -6.495 -0.098 3.239 1.00 0.00 C ATOM 384 C LEU A 28 -5.525 0.873 2.574 1.00 0.00 C ATOM 385 O LEU A 28 -4.311 0.667 2.597 1.00 0.00 O ATOM 386 CB LEU A 28 -7.163 -0.976 2.179 1.00 0.00 C ATOM 387 CG LEU A 28 -6.303 -1.334 0.966 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.308 -2.428 1.322 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.180 -1.768 -0.200 1.00 0.00 C ATOM 0 H LEU A 28 -8.423 0.659 3.567 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.932 -0.731 3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.488 -1.901 2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.060 -0.467 1.826 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.745 -0.447 0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.705 -2.670 0.447 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.659 -2.082 2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.847 -3.318 1.648 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.551 -2.019 -1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.764 -2.641 0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.853 -0.955 -0.471 1.00 0.00 H new ATOM 401 N SER A 29 -6.068 1.933 1.983 1.00 0.00 N ATOM 402 CA SER A 29 -5.250 2.935 1.310 1.00 0.00 C ATOM 403 C SER A 29 -4.113 3.404 2.213 1.00 0.00 C ATOM 404 O SER A 29 -2.961 3.483 1.787 1.00 0.00 O ATOM 405 CB SER A 29 -6.111 4.130 0.894 1.00 0.00 C ATOM 406 OG SER A 29 -5.306 5.252 0.577 1.00 0.00 O ATOM 0 H SER A 29 -7.070 2.120 1.957 1.00 0.00 H new ATOM 0 HA SER A 29 -4.819 2.478 0.419 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.721 3.860 0.032 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.797 4.387 1.701 1.00 0.00 H new ATOM 0 HG SER A 29 -5.879 6.002 0.313 1.00 0.00 H new ATOM 412 N GLN A 30 -4.446 3.713 3.462 1.00 0.00 N ATOM 413 CA GLN A 30 -3.454 4.175 4.425 1.00 0.00 C ATOM 414 C GLN A 30 -2.413 3.093 4.695 1.00 0.00 C ATOM 415 O GLN A 30 -1.342 3.369 5.236 1.00 0.00 O ATOM 416 CB GLN A 30 -4.133 4.583 5.733 1.00 0.00 C ATOM 417 CG GLN A 30 -5.126 5.724 5.573 1.00 0.00 C ATOM 418 CD GLN A 30 -4.486 6.980 5.017 1.00 0.00 C ATOM 419 OE1 GLN A 30 -3.816 7.721 5.737 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.689 7.228 3.728 1.00 0.00 N ATOM 0 H GLN A 30 -5.395 3.652 3.831 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.949 5.043 4.000 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.650 3.718 6.150 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.369 4.875 6.453 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.933 5.408 4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.576 5.948 6.540 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.251 6.587 3.168 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.283 8.059 3.298 1.00 0.00 H new ATOM 429 N HIS A 31 -2.736 1.860 4.316 1.00 0.00 N ATOM 430 CA HIS A 31 -1.829 0.736 4.517 1.00 0.00 C ATOM 431 C HIS A 31 -0.968 0.505 3.279 1.00 0.00 C ATOM 432 O HIS A 31 0.237 0.277 3.384 1.00 0.00 O ATOM 433 CB HIS A 31 -2.618 -0.531 4.848 1.00 0.00 C ATOM 434 CG HIS A 31 -1.845 -1.794 4.624 1.00 0.00 C ATOM 435 ND1 HIS A 31 -1.041 -2.365 5.588 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.757 -2.597 3.538 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.491 -3.465 5.104 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.910 -3.628 3.862 1.00 0.00 N ATOM 0 H HIS A 31 -3.619 1.614 3.868 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.173 0.975 5.354 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.936 -0.489 5.890 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.522 -0.555 4.240 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.894 -1.996 6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.259 -2.454 2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.186 -4.119 5.634 1.00 0.00 H new ATOM 446 N GLN A 32 -1.595 0.564 2.109 1.00 0.00 N ATOM 447 CA GLN A 32 -0.886 0.359 0.851 1.00 0.00 C ATOM 448 C GLN A 32 0.223 1.391 0.677 1.00 0.00 C ATOM 449 O GLN A 32 1.156 1.191 -0.101 1.00 0.00 O ATOM 450 CB GLN A 32 -1.859 0.435 -0.326 1.00 0.00 C ATOM 451 CG GLN A 32 -2.938 -0.636 -0.293 1.00 0.00 C ATOM 452 CD GLN A 32 -3.895 -0.536 -1.465 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.466 -1.668 -1.861 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -4.117 0.545 -2.010 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.592 0.752 2.006 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.434 -0.633 0.875 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.333 1.417 -0.332 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.298 0.346 -1.257 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.468 -1.620 -0.295 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.499 -0.553 0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.656 1.390 -1.673 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.762 0.596 -2.799 1.00 0.00 H new ATOM 463 N LYS A 33 0.115 2.497 1.406 1.00 0.00 N ATOM 464 CA LYS A 33 1.108 3.562 1.334 1.00 0.00 C ATOM 465 C LYS A 33 2.411 3.138 2.005 1.00 0.00 C ATOM 466 O LYS A 33 3.447 3.780 1.831 1.00 0.00 O ATOM 467 CB LYS A 33 0.572 4.833 1.995 1.00 0.00 C ATOM 468 CG LYS A 33 -0.022 4.598 3.373 1.00 0.00 C ATOM 469 CD LYS A 33 0.148 5.814 4.269 1.00 0.00 C ATOM 470 CE LYS A 33 -0.498 7.049 3.660 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.934 7.167 4.038 1.00 0.00 N ATOM 0 H LYS A 33 -0.651 2.679 2.054 1.00 0.00 H new ATOM 0 HA LYS A 33 1.311 3.765 0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.381 5.559 2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.189 5.274 1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.082 4.361 3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.458 3.735 3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.295 5.614 5.244 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.209 6.001 4.434 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.038 7.939 3.989 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.410 7.007 2.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.244 8.153 3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.506 6.550 3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.056 6.880 5.030 1.00 0.00 H new ATOM 485 N ILE A 34 2.351 2.053 2.770 1.00 0.00 N ATOM 486 CA ILE A 34 3.526 1.543 3.465 1.00 0.00 C ATOM 487 C ILE A 34 4.521 0.931 2.484 1.00 0.00 C ATOM 488 O ILE A 34 5.719 0.863 2.761 1.00 0.00 O ATOM 489 CB ILE A 34 3.143 0.485 4.517 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.897 -0.868 3.846 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.912 0.930 5.292 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.418 -1.938 4.802 1.00 0.00 C ATOM 0 H ILE A 34 1.501 1.510 2.924 1.00 0.00 H new ATOM 0 HA ILE A 34 3.989 2.392 3.968 1.00 0.00 H new ATOM 0 HB ILE A 34 3.970 0.376 5.219 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.159 -0.743 3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.820 -1.202 3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.654 0.172 6.031 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.121 1.873 5.797 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.078 1.064 4.604 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.264 -2.870 4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.165 -2.091 5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.479 -1.625 5.258 1.00 0.00 H new ATOM 504 N HIS A 35 4.018 0.490 1.336 1.00 0.00 N ATOM 505 CA HIS A 35 4.863 -0.114 0.313 1.00 0.00 C ATOM 506 C HIS A 35 5.340 0.936 -0.687 1.00 0.00 C ATOM 507 O HIS A 35 5.881 0.604 -1.742 1.00 0.00 O ATOM 508 CB HIS A 35 4.104 -1.222 -0.418 1.00 0.00 C ATOM 509 CG HIS A 35 3.404 -2.175 0.502 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.029 -3.262 1.076 1.00 0.00 N ATOM 511 CD2 HIS A 35 2.126 -2.199 0.947 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.165 -3.914 1.833 1.00 0.00 C ATOM 513 NE2 HIS A 35 2.003 -3.289 1.773 1.00 0.00 N ATOM 0 H HIS A 35 3.029 0.540 1.091 1.00 0.00 H new ATOM 0 HA HIS A 35 5.735 -0.545 0.806 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.371 -0.770 -1.086 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.803 -1.779 -1.042 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.006 -3.522 0.938 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.348 -1.492 0.699 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.373 -4.807 2.404 1.00 0.00 H new ATOM 521 N THR A 36 5.136 2.205 -0.347 1.00 0.00 N ATOM 522 CA THR A 36 5.543 3.303 -1.215 1.00 0.00 C ATOM 523 C THR A 36 6.220 4.412 -0.417 1.00 0.00 C ATOM 524 O THR A 36 5.581 5.092 0.385 1.00 0.00 O ATOM 525 CB THR A 36 4.340 3.894 -1.975 1.00 0.00 C ATOM 526 OG1 THR A 36 3.418 4.482 -1.052 1.00 0.00 O ATOM 527 CG2 THR A 36 3.635 2.820 -2.790 1.00 0.00 C ATOM 0 H THR A 36 4.691 2.498 0.523 1.00 0.00 H new ATOM 0 HA THR A 36 6.251 2.892 -1.934 1.00 0.00 H new ATOM 0 HB THR A 36 4.709 4.661 -2.656 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.864 4.626 -0.191 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.789 3.260 -3.318 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.332 2.395 -3.512 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.278 2.034 -2.125 1.00 0.00 H new ATOM 535 N GLY A 37 7.518 4.589 -0.644 1.00 0.00 N ATOM 536 CA GLY A 37 8.260 5.618 0.062 1.00 0.00 C ATOM 537 C GLY A 37 8.150 6.974 -0.608 1.00 0.00 C ATOM 538 O GLY A 37 7.126 7.295 -1.209 1.00 0.00 O ATOM 0 H GLY A 37 8.069 4.039 -1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.891 5.691 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.309 5.329 0.121 1.00 0.00 H new ATOM 542 N GLU A 38 9.208 7.772 -0.501 1.00 0.00 N ATOM 543 CA GLU A 38 9.224 9.102 -1.100 1.00 0.00 C ATOM 544 C GLU A 38 9.560 9.025 -2.586 1.00 0.00 C ATOM 545 O GLU A 38 10.333 9.832 -3.102 1.00 0.00 O ATOM 546 CB GLU A 38 10.238 9.996 -0.382 1.00 0.00 C ATOM 547 CG GLU A 38 9.954 11.481 -0.534 1.00 0.00 C ATOM 548 CD GLU A 38 10.932 12.343 0.240 1.00 0.00 C ATOM 549 OE1 GLU A 38 10.908 12.296 1.487 1.00 0.00 O ATOM 550 OE2 GLU A 38 11.722 13.066 -0.403 1.00 0.00 O ATOM 0 H GLU A 38 10.064 7.521 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 38 8.229 9.534 -0.992 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.247 9.743 0.678 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.235 9.784 -0.768 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.996 11.749 -1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.941 11.690 -0.192 1.00 0.00 H new ATOM 557 N LYS A 39 8.972 8.049 -3.270 1.00 0.00 N ATOM 558 CA LYS A 39 9.207 7.866 -4.697 1.00 0.00 C ATOM 559 C LYS A 39 7.888 7.759 -5.456 1.00 0.00 C ATOM 560 O LYS A 39 7.420 6.669 -5.786 1.00 0.00 O ATOM 561 CB LYS A 39 10.049 6.611 -4.940 1.00 0.00 C ATOM 562 CG LYS A 39 9.606 5.413 -4.119 1.00 0.00 C ATOM 563 CD LYS A 39 9.897 4.106 -4.838 1.00 0.00 C ATOM 564 CE LYS A 39 9.653 2.907 -3.935 1.00 0.00 C ATOM 565 NZ LYS A 39 10.743 2.734 -2.935 1.00 0.00 N ATOM 0 H LYS A 39 8.329 7.372 -2.859 1.00 0.00 H new ATOM 0 HA LYS A 39 9.749 8.737 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.004 6.353 -5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.091 6.833 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.117 5.421 -3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.538 5.486 -3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.268 4.029 -5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.932 4.100 -5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.702 3.030 -3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.571 2.006 -4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.583 1.859 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.658 2.676 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.750 3.546 -2.285 1.00 0.00 H new ATOM 579 N PRO A 40 7.273 8.917 -5.742 1.00 0.00 N ATOM 580 CA PRO A 40 6.001 8.980 -6.467 1.00 0.00 C ATOM 581 C PRO A 40 6.148 8.583 -7.932 1.00 0.00 C ATOM 582 O PRO A 40 5.180 8.607 -8.691 1.00 0.00 O ATOM 583 CB PRO A 40 5.598 10.452 -6.349 1.00 0.00 C ATOM 584 CG PRO A 40 6.882 11.182 -6.157 1.00 0.00 C ATOM 585 CD PRO A 40 7.774 10.253 -5.379 1.00 0.00 C ATOM 0 HA PRO A 40 5.264 8.288 -6.058 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.079 10.793 -7.245 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.922 10.611 -5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.330 11.442 -7.116 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.723 12.115 -5.616 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.821 10.378 -5.654 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.702 10.431 -4.306 1.00 0.00 H new ATOM 593 N SER A 41 7.365 8.218 -8.322 1.00 0.00 N ATOM 594 CA SER A 41 7.640 7.819 -9.697 1.00 0.00 C ATOM 595 C SER A 41 8.371 6.481 -9.739 1.00 0.00 C ATOM 596 O SER A 41 9.314 6.300 -10.509 1.00 0.00 O ATOM 597 CB SER A 41 8.471 8.891 -10.405 1.00 0.00 C ATOM 598 OG SER A 41 8.431 8.721 -11.811 1.00 0.00 O ATOM 0 H SER A 41 8.177 8.190 -7.705 1.00 0.00 H new ATOM 0 HA SER A 41 6.687 7.708 -10.215 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.093 9.880 -10.144 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.503 8.843 -10.059 1.00 0.00 H new ATOM 0 HG SER A 41 8.746 7.822 -12.041 1.00 0.00 H new ATOM 604 N GLY A 42 7.928 5.545 -8.905 1.00 0.00 N ATOM 605 CA GLY A 42 8.551 4.235 -8.862 1.00 0.00 C ATOM 606 C GLY A 42 8.267 3.416 -10.105 1.00 0.00 C ATOM 607 O GLY A 42 8.954 3.530 -11.120 1.00 0.00 O ATOM 0 H GLY A 42 7.149 5.671 -8.259 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.628 4.352 -8.747 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.193 3.695 -7.985 1.00 0.00 H new ATOM 611 N PRO A 43 7.231 2.567 -10.034 1.00 0.00 N ATOM 612 CA PRO A 43 6.834 1.708 -11.154 1.00 0.00 C ATOM 613 C PRO A 43 6.230 2.501 -12.308 1.00 0.00 C ATOM 614 O PRO A 43 5.010 2.594 -12.438 1.00 0.00 O ATOM 615 CB PRO A 43 5.784 0.781 -10.535 1.00 0.00 C ATOM 616 CG PRO A 43 5.231 1.550 -9.386 1.00 0.00 C ATOM 617 CD PRO A 43 6.368 2.380 -8.856 1.00 0.00 C ATOM 0 HA PRO A 43 7.686 1.182 -11.586 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.005 0.529 -11.254 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.229 -0.158 -10.206 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.401 2.182 -9.703 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.846 0.880 -8.617 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.019 3.333 -8.458 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.895 1.871 -8.049 1.00 0.00 H new ATOM 625 N SER A 44 7.093 3.072 -13.143 1.00 0.00 N ATOM 626 CA SER A 44 6.644 3.861 -14.284 1.00 0.00 C ATOM 627 C SER A 44 5.398 3.246 -14.913 1.00 0.00 C ATOM 628 O SER A 44 4.403 3.933 -15.146 1.00 0.00 O ATOM 629 CB SER A 44 7.758 3.965 -15.328 1.00 0.00 C ATOM 630 OG SER A 44 7.281 4.555 -16.525 1.00 0.00 O ATOM 0 H SER A 44 8.106 3.003 -13.051 1.00 0.00 H new ATOM 0 HA SER A 44 6.394 4.861 -13.928 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.581 4.558 -14.929 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.155 2.972 -15.541 1.00 0.00 H new ATOM 0 HG SER A 44 8.012 4.612 -17.176 1.00 0.00 H new ATOM 636 N SER A 45 5.459 1.947 -15.185 1.00 0.00 N ATOM 637 CA SER A 45 4.337 1.238 -15.790 1.00 0.00 C ATOM 638 C SER A 45 3.900 0.067 -14.917 1.00 0.00 C ATOM 639 O SER A 45 4.365 -1.059 -15.089 1.00 0.00 O ATOM 640 CB SER A 45 4.717 0.736 -17.185 1.00 0.00 C ATOM 641 OG SER A 45 3.653 0.005 -17.770 1.00 0.00 O ATOM 0 H SER A 45 6.274 1.363 -14.996 1.00 0.00 H new ATOM 0 HA SER A 45 3.503 1.934 -15.877 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.975 1.582 -17.822 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.603 0.105 -17.119 1.00 0.00 H new ATOM 0 HG SER A 45 3.919 -0.304 -18.661 1.00 0.00 H new ATOM 647 N GLY A 46 3.000 0.341 -13.977 1.00 0.00 N ATOM 648 CA GLY A 46 2.513 -0.699 -13.090 1.00 0.00 C ATOM 649 C GLY A 46 1.950 -0.142 -11.797 1.00 0.00 C ATOM 650 O GLY A 46 2.666 0.560 -11.085 1.00 0.00 O ATOM 0 H GLY A 46 2.600 1.265 -13.814 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.741 -1.275 -13.600 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.326 -1.388 -12.862 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.238 -4.190 2.209 1.00 0.00 ZN