USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=16 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 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+ 164:sc= 0.425 (180deg=0.316) USER MOD Single : A 16 ASN : amide:sc=-0.00316 X(o=-0.0032,f=0) 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 : amide:sc= -0.223 X(o=-0.22,f=-0.23) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.824 K(o=-0.82,f=-2.2!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -6.12! X(o=-6.1!,f=-5.8) USER MOD Single : A 33 LYS NZ :NH3+ -147:sc= 0.932 (180deg=-0.524) USER MOD Single : A 36 THR OG1 : rot -46:sc= 0.0264 USER MOD Single : A 39 LYS NZ :NH3+ -118:sc= -0.188 (180deg=-1.61!) USER MOD Single : A 41 SER OG : rot -170:sc= -0.226 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 -14.128 -28.205 -15.107 1.00 0.00 N ATOM 2 CA GLY A 1 -15.066 -27.237 -14.567 1.00 0.00 C ATOM 3 C GLY A 1 -14.436 -25.875 -14.356 1.00 0.00 C ATOM 4 O GLY A 1 -14.264 -25.433 -13.220 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.607 -29.120 -15.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.774 -27.870 -16.026 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.330 -28.320 -14.450 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.914 -27.140 -15.245 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.456 -27.604 -13.618 1.00 0.00 H new ATOM 8 N SER A 2 -14.090 -25.208 -15.452 1.00 0.00 N ATOM 9 CA SER A 2 -13.470 -23.890 -15.382 1.00 0.00 C ATOM 10 C SER A 2 -14.527 -22.790 -15.409 1.00 0.00 C ATOM 11 O SER A 2 -14.245 -21.635 -15.094 1.00 0.00 O ATOM 12 CB SER A 2 -12.491 -23.701 -16.542 1.00 0.00 C ATOM 13 OG SER A 2 -13.166 -23.720 -17.787 1.00 0.00 O ATOM 0 H SER A 2 -14.229 -25.559 -16.400 1.00 0.00 H new ATOM 0 HA SER A 2 -12.924 -23.822 -14.441 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.963 -22.755 -16.426 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.740 -24.490 -16.520 1.00 0.00 H new ATOM 0 HG SER A 2 -12.519 -23.596 -18.512 1.00 0.00 H new ATOM 19 N SER A 3 -15.746 -23.160 -15.790 1.00 0.00 N ATOM 20 CA SER A 3 -16.846 -22.205 -15.863 1.00 0.00 C ATOM 21 C SER A 3 -17.189 -21.664 -14.478 1.00 0.00 C ATOM 22 O SER A 3 -17.444 -22.426 -13.547 1.00 0.00 O ATOM 23 CB SER A 3 -18.079 -22.863 -16.486 1.00 0.00 C ATOM 24 OG SER A 3 -19.178 -21.968 -16.507 1.00 0.00 O ATOM 0 H SER A 3 -15.997 -24.113 -16.053 1.00 0.00 H new ATOM 0 HA SER A 3 -16.531 -21.372 -16.491 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.849 -23.186 -17.501 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.344 -23.756 -15.920 1.00 0.00 H new ATOM 0 HG SER A 3 -19.953 -22.411 -16.911 1.00 0.00 H new ATOM 30 N GLY A 4 -17.192 -20.340 -14.351 1.00 0.00 N ATOM 31 CA GLY A 4 -17.504 -19.718 -13.078 1.00 0.00 C ATOM 32 C GLY A 4 -17.433 -18.205 -13.139 1.00 0.00 C ATOM 33 O GLY A 4 -16.355 -17.634 -13.303 1.00 0.00 O ATOM 0 H GLY A 4 -16.984 -19.688 -15.107 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.504 -20.019 -12.765 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.810 -20.081 -12.320 1.00 0.00 H new ATOM 37 N SER A 5 -18.584 -17.554 -13.009 1.00 0.00 N ATOM 38 CA SER A 5 -18.648 -16.098 -13.055 1.00 0.00 C ATOM 39 C SER A 5 -18.424 -15.500 -11.670 1.00 0.00 C ATOM 40 O SER A 5 -18.704 -16.136 -10.654 1.00 0.00 O ATOM 41 CB SER A 5 -20.001 -15.643 -13.606 1.00 0.00 C ATOM 42 OG SER A 5 -21.015 -15.753 -12.623 1.00 0.00 O ATOM 0 H SER A 5 -19.485 -18.012 -12.871 1.00 0.00 H new ATOM 0 HA SER A 5 -17.857 -15.745 -13.716 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.930 -14.610 -13.946 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.265 -16.246 -14.474 1.00 0.00 H new ATOM 0 HG SER A 5 -21.869 -15.455 -12.999 1.00 0.00 H new ATOM 48 N SER A 6 -17.917 -14.271 -11.638 1.00 0.00 N ATOM 49 CA SER A 6 -17.650 -13.587 -10.378 1.00 0.00 C ATOM 50 C SER A 6 -18.793 -12.641 -10.021 1.00 0.00 C ATOM 51 O SER A 6 -18.567 -11.523 -9.561 1.00 0.00 O ATOM 52 CB SER A 6 -16.336 -12.808 -10.464 1.00 0.00 C ATOM 53 OG SER A 6 -16.458 -11.698 -11.336 1.00 0.00 O ATOM 0 H SER A 6 -17.683 -13.729 -12.470 1.00 0.00 H new ATOM 0 HA SER A 6 -17.566 -14.340 -9.595 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.048 -12.464 -9.471 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.542 -13.466 -10.817 1.00 0.00 H new ATOM 0 HG SER A 6 -15.606 -11.216 -11.373 1.00 0.00 H new ATOM 59 N GLY A 7 -20.022 -13.100 -10.238 1.00 0.00 N ATOM 60 CA GLY A 7 -21.183 -12.283 -9.935 1.00 0.00 C ATOM 61 C GLY A 7 -21.230 -11.860 -8.480 1.00 0.00 C ATOM 62 O GLY A 7 -20.406 -11.063 -8.030 1.00 0.00 O ATOM 0 H GLY A 7 -20.234 -14.022 -10.618 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -21.174 -11.396 -10.568 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.088 -12.839 -10.178 1.00 0.00 H new ATOM 66 N THR A 8 -22.198 -12.393 -7.741 1.00 0.00 N ATOM 67 CA THR A 8 -22.352 -12.064 -6.330 1.00 0.00 C ATOM 68 C THR A 8 -21.234 -12.681 -5.497 1.00 0.00 C ATOM 69 O THR A 8 -20.993 -13.886 -5.559 1.00 0.00 O ATOM 70 CB THR A 8 -23.709 -12.547 -5.785 1.00 0.00 C ATOM 71 OG1 THR A 8 -24.775 -11.986 -6.559 1.00 0.00 O ATOM 72 CG2 THR A 8 -23.876 -12.156 -4.324 1.00 0.00 C ATOM 0 H THR A 8 -22.887 -13.055 -8.097 1.00 0.00 H new ATOM 0 HA THR A 8 -22.304 -10.978 -6.252 1.00 0.00 H new ATOM 0 HB THR A 8 -23.739 -13.634 -5.859 1.00 0.00 H new ATOM 0 HG1 THR A 8 -25.634 -12.299 -6.207 1.00 0.00 H new ATOM 0 HG21 THR A 8 -24.842 -12.508 -3.961 1.00 0.00 H new ATOM 0 HG22 THR A 8 -23.080 -12.608 -3.733 1.00 0.00 H new ATOM 0 HG23 THR A 8 -23.826 -11.071 -4.230 1.00 0.00 H new ATOM 80 N GLY A 9 -20.554 -11.847 -4.716 1.00 0.00 N ATOM 81 CA GLY A 9 -19.470 -12.329 -3.881 1.00 0.00 C ATOM 82 C GLY A 9 -19.222 -11.438 -2.680 1.00 0.00 C ATOM 83 O GLY A 9 -20.104 -11.254 -1.843 1.00 0.00 O ATOM 0 H GLY A 9 -20.735 -10.846 -4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -19.700 -13.338 -3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.559 -12.394 -4.476 1.00 0.00 H new ATOM 87 N GLU A 10 -18.016 -10.884 -2.596 1.00 0.00 N ATOM 88 CA GLU A 10 -17.654 -10.009 -1.487 1.00 0.00 C ATOM 89 C GLU A 10 -16.559 -9.031 -1.901 1.00 0.00 C ATOM 90 O GLU A 10 -15.451 -9.435 -2.257 1.00 0.00 O ATOM 91 CB GLU A 10 -17.188 -10.836 -0.287 1.00 0.00 C ATOM 92 CG GLU A 10 -17.150 -10.052 1.015 1.00 0.00 C ATOM 93 CD GLU A 10 -16.583 -10.860 2.166 1.00 0.00 C ATOM 94 OE1 GLU A 10 -16.766 -12.095 2.172 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.955 -10.255 3.061 1.00 0.00 O ATOM 0 H GLU A 10 -17.274 -11.026 -3.282 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.539 -9.438 -1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.852 -11.692 -0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.193 -11.231 -0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.549 -9.153 0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -18.159 -9.725 1.268 1.00 0.00 H new ATOM 102 N LYS A 11 -16.876 -7.741 -1.852 1.00 0.00 N ATOM 103 CA LYS A 11 -15.920 -6.704 -2.221 1.00 0.00 C ATOM 104 C LYS A 11 -14.870 -6.519 -1.130 1.00 0.00 C ATOM 105 O LYS A 11 -15.001 -5.648 -0.270 1.00 0.00 O ATOM 106 CB LYS A 11 -16.646 -5.380 -2.474 1.00 0.00 C ATOM 107 CG LYS A 11 -15.872 -4.424 -3.366 1.00 0.00 C ATOM 108 CD LYS A 11 -16.205 -4.636 -4.833 1.00 0.00 C ATOM 109 CE LYS A 11 -15.654 -3.512 -5.697 1.00 0.00 C ATOM 110 NZ LYS A 11 -16.476 -3.300 -6.921 1.00 0.00 N ATOM 0 H LYS A 11 -17.788 -7.389 -1.560 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.417 -7.017 -3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.614 -5.587 -2.931 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.842 -4.894 -1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.102 -3.396 -3.085 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.802 -4.566 -3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.793 -5.588 -5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.286 -4.695 -4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.622 -2.590 -5.117 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.628 -3.744 -5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.068 -2.526 -7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.486 -4.172 -7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.449 -3.054 -6.648 1.00 0.00 H new ATOM 124 N ARG A 12 -13.828 -7.342 -1.173 1.00 0.00 N ATOM 125 CA ARG A 12 -12.755 -7.269 -0.188 1.00 0.00 C ATOM 126 C ARG A 12 -11.487 -6.690 -0.808 1.00 0.00 C ATOM 127 O ARG A 12 -10.842 -7.329 -1.639 1.00 0.00 O ATOM 128 CB ARG A 12 -12.466 -8.656 0.388 1.00 0.00 C ATOM 129 CG ARG A 12 -13.290 -8.987 1.622 1.00 0.00 C ATOM 130 CD ARG A 12 -12.798 -10.258 2.296 1.00 0.00 C ATOM 131 NE ARG A 12 -13.469 -11.447 1.777 1.00 0.00 N ATOM 132 CZ ARG A 12 -12.987 -12.678 1.906 1.00 0.00 C ATOM 133 NH1 ARG A 12 -11.837 -12.881 2.533 1.00 0.00 N ATOM 134 NH2 ARG A 12 -13.656 -13.710 1.406 1.00 0.00 N ATOM 0 H ARG A 12 -13.704 -8.067 -1.879 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.080 -6.610 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.659 -9.406 -0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.408 -8.722 0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.240 -8.157 2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.337 -9.105 1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.723 -10.354 2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.966 -10.187 3.371 1.00 0.00 H new ATOM 0 HE ARG A 12 -14.356 -11.325 1.289 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.320 -12.091 2.918 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.469 -13.827 2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -14.541 -13.558 0.922 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -13.285 -14.655 1.506 1.00 0.00 H new ATOM 148 N TYR A 13 -11.135 -5.476 -0.398 1.00 0.00 N ATOM 149 CA TYR A 13 -9.946 -4.809 -0.915 1.00 0.00 C ATOM 150 C TYR A 13 -8.677 -5.495 -0.417 1.00 0.00 C ATOM 151 O TYR A 13 -8.243 -5.278 0.715 1.00 0.00 O ATOM 152 CB TYR A 13 -9.940 -3.337 -0.501 1.00 0.00 C ATOM 153 CG TYR A 13 -11.286 -2.662 -0.644 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.879 -2.509 -1.891 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.964 -2.180 0.468 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.108 -1.893 -2.026 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.194 -1.563 0.343 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.762 -1.422 -0.907 1.00 0.00 C ATOM 159 OH TYR A 13 -14.986 -0.808 -1.037 1.00 0.00 O ATOM 0 H TYR A 13 -11.656 -4.934 0.291 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.969 -4.873 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.613 -3.261 0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.208 -2.801 -1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.371 -2.878 -2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.522 -2.289 1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.554 -1.781 -3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.708 -1.193 1.218 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.311 -0.536 -0.153 1.00 0.00 H new ATOM 169 N LYS A 14 -8.085 -6.323 -1.271 1.00 0.00 N ATOM 170 CA LYS A 14 -6.865 -7.040 -0.921 1.00 0.00 C ATOM 171 C LYS A 14 -5.630 -6.251 -1.343 1.00 0.00 C ATOM 172 O LYS A 14 -5.506 -5.843 -2.499 1.00 0.00 O ATOM 173 CB LYS A 14 -6.852 -8.420 -1.582 1.00 0.00 C ATOM 174 CG LYS A 14 -5.722 -9.314 -1.103 1.00 0.00 C ATOM 175 CD LYS A 14 -5.633 -10.590 -1.923 1.00 0.00 C ATOM 176 CE LYS A 14 -4.225 -11.164 -1.911 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.007 -12.073 -0.751 1.00 0.00 N ATOM 0 H LYS A 14 -8.431 -6.514 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.844 -7.163 0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.803 -8.916 -1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.772 -8.295 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.778 -8.773 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.876 -9.565 -0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.331 -11.328 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.935 -10.385 -2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.047 -11.709 -2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.501 -10.350 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.156 -12.647 -0.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.883 -11.509 0.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.830 -12.699 -0.641 1.00 0.00 H new ATOM 191 N CYS A 15 -4.717 -6.039 -0.401 1.00 0.00 N ATOM 192 CA CYS A 15 -3.491 -5.300 -0.675 1.00 0.00 C ATOM 193 C CYS A 15 -2.629 -6.036 -1.697 1.00 0.00 C ATOM 194 O CYS A 15 -1.893 -6.959 -1.353 1.00 0.00 O ATOM 195 CB CYS A 15 -2.700 -5.086 0.617 1.00 0.00 C ATOM 196 SG CYS A 15 -1.443 -3.772 0.511 1.00 0.00 S ATOM 0 H CYS A 15 -4.804 -6.369 0.560 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.766 -4.330 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.396 -4.844 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.211 -6.021 0.890 1.00 0.00 H new ATOM 201 N ASN A 16 -2.727 -5.618 -2.955 1.00 0.00 N ATOM 202 CA ASN A 16 -1.957 -6.238 -4.027 1.00 0.00 C ATOM 203 C ASN A 16 -0.467 -6.232 -3.700 1.00 0.00 C ATOM 204 O ASN A 16 0.315 -6.959 -4.311 1.00 0.00 O ATOM 205 CB ASN A 16 -2.203 -5.506 -5.348 1.00 0.00 C ATOM 206 CG ASN A 16 -1.841 -6.352 -6.554 1.00 0.00 C ATOM 207 OD1 ASN A 16 -2.669 -7.100 -7.073 1.00 0.00 O ATOM 208 ND2 ASN A 16 -0.597 -6.237 -7.005 1.00 0.00 N ATOM 0 H ASN A 16 -3.331 -4.854 -3.257 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.285 -7.273 -4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.253 -5.219 -5.411 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.619 -4.586 -5.365 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.295 -6.782 -7.813 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.056 -5.604 -6.543 1.00 0.00 H new ATOM 215 N GLU A 17 -0.082 -5.406 -2.732 1.00 0.00 N ATOM 216 CA GLU A 17 1.314 -5.305 -2.325 1.00 0.00 C ATOM 217 C GLU A 17 1.726 -6.515 -1.491 1.00 0.00 C ATOM 218 O GLU A 17 2.542 -7.332 -1.921 1.00 0.00 O ATOM 219 CB GLU A 17 1.545 -4.020 -1.526 1.00 0.00 C ATOM 220 CG GLU A 17 1.368 -2.754 -2.347 1.00 0.00 C ATOM 221 CD GLU A 17 -0.057 -2.568 -2.833 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.982 -3.070 -2.161 1.00 0.00 O ATOM 223 OE2 GLU A 17 -0.246 -1.922 -3.885 1.00 0.00 O ATOM 0 H GLU A 17 -0.717 -4.798 -2.216 1.00 0.00 H new ATOM 0 HA GLU A 17 1.927 -5.279 -3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.854 -3.997 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.553 -4.036 -1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.658 -1.892 -1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.039 -2.785 -3.205 1.00 0.00 H new ATOM 230 N CYS A 18 1.157 -6.624 -0.296 1.00 0.00 N ATOM 231 CA CYS A 18 1.464 -7.733 0.600 1.00 0.00 C ATOM 232 C CYS A 18 0.423 -8.841 0.470 1.00 0.00 C ATOM 233 O CYS A 18 0.765 -10.019 0.369 1.00 0.00 O ATOM 234 CB CYS A 18 1.526 -7.244 2.048 1.00 0.00 C ATOM 235 SG CYS A 18 -0.017 -6.476 2.640 1.00 0.00 S ATOM 0 H CYS A 18 0.480 -5.957 0.075 1.00 0.00 H new ATOM 0 HA CYS A 18 2.436 -8.137 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.771 -8.086 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.338 -6.523 2.142 1.00 0.00 H new ATOM 240 N GLY A 19 -0.849 -8.455 0.473 1.00 0.00 N ATOM 241 CA GLY A 19 -1.920 -9.427 0.355 1.00 0.00 C ATOM 242 C GLY A 19 -2.894 -9.360 1.514 1.00 0.00 C ATOM 243 O GLY A 19 -3.679 -10.284 1.730 1.00 0.00 O ATOM 0 H GLY A 19 -1.157 -7.486 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.458 -9.259 -0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.493 -10.428 0.301 1.00 0.00 H new ATOM 247 N LYS A 20 -2.844 -8.265 2.264 1.00 0.00 N ATOM 248 CA LYS A 20 -3.729 -8.079 3.409 1.00 0.00 C ATOM 249 C LYS A 20 -5.135 -7.701 2.954 1.00 0.00 C ATOM 250 O LYS A 20 -5.415 -7.638 1.757 1.00 0.00 O ATOM 251 CB LYS A 20 -3.174 -6.998 4.339 1.00 0.00 C ATOM 252 CG LYS A 20 -2.246 -7.538 5.414 1.00 0.00 C ATOM 253 CD LYS A 20 -1.948 -6.489 6.472 1.00 0.00 C ATOM 254 CE LYS A 20 -2.958 -6.540 7.608 1.00 0.00 C ATOM 255 NZ LYS A 20 -3.087 -5.225 8.295 1.00 0.00 N ATOM 0 H LYS A 20 -2.200 -7.492 2.100 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.783 -9.023 3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.636 -6.260 3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.005 -6.479 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.700 -8.411 5.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.314 -7.871 4.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.945 -6.645 6.868 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.960 -5.498 6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.929 -6.842 7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.655 -7.299 8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.784 -5.301 9.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.166 -4.948 8.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.401 -4.506 7.612 1.00 0.00 H new ATOM 269 N VAL A 21 -6.015 -7.447 3.917 1.00 0.00 N ATOM 270 CA VAL A 21 -7.391 -7.072 3.616 1.00 0.00 C ATOM 271 C VAL A 21 -7.928 -6.081 4.643 1.00 0.00 C ATOM 272 O VAL A 21 -7.497 -6.071 5.796 1.00 0.00 O ATOM 273 CB VAL A 21 -8.313 -8.304 3.576 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.281 -8.952 2.200 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.915 -9.302 4.653 1.00 0.00 C ATOM 0 H VAL A 21 -5.799 -7.494 4.913 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.383 -6.602 2.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.334 -7.978 3.774 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.939 -9.821 2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.618 -8.234 1.452 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.263 -9.265 1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.577 -10.167 4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.887 -9.624 4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.996 -8.831 5.633 1.00 0.00 H new ATOM 285 N PHE A 22 -8.873 -5.249 4.216 1.00 0.00 N ATOM 286 CA PHE A 22 -9.470 -4.253 5.099 1.00 0.00 C ATOM 287 C PHE A 22 -10.960 -4.094 4.810 1.00 0.00 C ATOM 288 O PHE A 22 -11.371 -3.985 3.655 1.00 0.00 O ATOM 289 CB PHE A 22 -8.761 -2.907 4.938 1.00 0.00 C ATOM 290 CG PHE A 22 -7.263 -3.008 4.997 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.557 -3.638 3.984 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.561 -2.472 6.065 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.179 -3.732 4.037 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.183 -2.563 6.123 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.491 -3.193 5.107 1.00 0.00 C ATOM 0 H PHE A 22 -9.241 -5.245 3.265 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.352 -4.597 6.126 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.050 -2.465 3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.103 -2.229 5.720 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.089 -4.060 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.097 -1.977 6.861 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.640 -4.227 3.242 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.648 -2.142 6.962 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.414 -3.264 5.149 1.00 0.00 H new ATOM 305 N SER A 23 -11.763 -4.082 5.869 1.00 0.00 N ATOM 306 CA SER A 23 -13.208 -3.940 5.730 1.00 0.00 C ATOM 307 C SER A 23 -13.555 -2.738 4.856 1.00 0.00 C ATOM 308 O SER A 23 -14.484 -2.790 4.050 1.00 0.00 O ATOM 309 CB SER A 23 -13.862 -3.791 7.105 1.00 0.00 C ATOM 310 OG SER A 23 -13.435 -2.602 7.746 1.00 0.00 O ATOM 0 H SER A 23 -11.438 -4.169 6.832 1.00 0.00 H new ATOM 0 HA SER A 23 -13.592 -4.840 5.249 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.946 -3.780 6.996 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.613 -4.652 7.725 1.00 0.00 H new ATOM 0 HG SER A 23 -13.868 -2.529 8.622 1.00 0.00 H new ATOM 316 N ARG A 24 -12.801 -1.657 5.023 1.00 0.00 N ATOM 317 CA ARG A 24 -13.028 -0.441 4.252 1.00 0.00 C ATOM 318 C ARG A 24 -11.774 -0.046 3.476 1.00 0.00 C ATOM 319 O ARG A 24 -10.654 -0.291 3.922 1.00 0.00 O ATOM 320 CB ARG A 24 -13.450 0.703 5.175 1.00 0.00 C ATOM 321 CG ARG A 24 -14.569 0.330 6.135 1.00 0.00 C ATOM 322 CD ARG A 24 -15.432 1.534 6.479 1.00 0.00 C ATOM 323 NE ARG A 24 -16.028 2.137 5.290 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.154 1.706 4.733 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.803 0.674 5.255 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.634 2.307 3.652 1.00 0.00 N ATOM 0 H ARG A 24 -12.028 -1.598 5.685 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.829 -0.638 3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.585 1.033 5.750 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.771 1.549 4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.189 -0.448 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.143 -0.087 7.048 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.222 1.230 7.166 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.827 2.277 6.998 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.553 2.933 4.864 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.438 0.209 6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.668 0.345 4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.138 3.101 3.247 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.499 1.975 3.225 1.00 0.00 H new ATOM 340 N ASN A 25 -11.972 0.565 2.313 1.00 0.00 N ATOM 341 CA ASN A 25 -10.857 0.993 1.475 1.00 0.00 C ATOM 342 C ASN A 25 -10.091 2.137 2.131 1.00 0.00 C ATOM 343 O ASN A 25 -8.874 2.247 1.984 1.00 0.00 O ATOM 344 CB ASN A 25 -11.365 1.427 0.099 1.00 0.00 C ATOM 345 CG ASN A 25 -11.706 2.904 0.048 1.00 0.00 C ATOM 346 OD1 ASN A 25 -12.749 3.328 0.546 1.00 0.00 O ATOM 347 ND2 ASN A 25 -10.826 3.694 -0.556 1.00 0.00 N ATOM 0 H ASN A 25 -12.893 0.775 1.929 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.179 0.148 1.355 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.606 1.206 -0.652 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.249 0.844 -0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.001 4.697 -0.621 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.975 3.298 -0.955 1.00 0.00 H new ATOM 354 N SER A 26 -10.812 2.986 2.857 1.00 0.00 N ATOM 355 CA SER A 26 -10.201 4.124 3.533 1.00 0.00 C ATOM 356 C SER A 26 -9.152 3.659 4.539 1.00 0.00 C ATOM 357 O SER A 26 -8.271 4.424 4.931 1.00 0.00 O ATOM 358 CB SER A 26 -11.270 4.957 4.243 1.00 0.00 C ATOM 359 OG SER A 26 -12.227 5.450 3.321 1.00 0.00 O ATOM 0 H SER A 26 -11.820 2.907 2.992 1.00 0.00 H new ATOM 0 HA SER A 26 -9.710 4.741 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.768 4.349 4.998 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.799 5.791 4.764 1.00 0.00 H new ATOM 0 HG SER A 26 -12.900 5.978 3.799 1.00 0.00 H new ATOM 365 N GLN A 27 -9.254 2.399 4.951 1.00 0.00 N ATOM 366 CA GLN A 27 -8.315 1.832 5.912 1.00 0.00 C ATOM 367 C GLN A 27 -7.177 1.110 5.199 1.00 0.00 C ATOM 368 O GLN A 27 -6.070 0.999 5.727 1.00 0.00 O ATOM 369 CB GLN A 27 -9.037 0.866 6.853 1.00 0.00 C ATOM 370 CG GLN A 27 -10.058 1.543 7.754 1.00 0.00 C ATOM 371 CD GLN A 27 -9.480 2.729 8.501 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.271 2.814 8.713 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.345 3.652 8.905 1.00 0.00 N ATOM 0 H GLN A 27 -9.977 1.752 4.635 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.893 2.650 6.496 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.539 0.101 6.260 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.299 0.356 7.473 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.905 1.874 7.153 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.441 0.818 8.472 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.339 3.540 8.707 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.015 4.473 9.413 1.00 0.00 H new ATOM 382 N LEU A 28 -7.455 0.619 3.996 1.00 0.00 N ATOM 383 CA LEU A 28 -6.454 -0.093 3.209 1.00 0.00 C ATOM 384 C LEU A 28 -5.493 0.883 2.538 1.00 0.00 C ATOM 385 O LEU A 28 -4.278 0.690 2.565 1.00 0.00 O ATOM 386 CB LEU A 28 -7.134 -0.966 2.153 1.00 0.00 C ATOM 387 CG LEU A 28 -6.311 -1.263 0.898 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.232 -2.291 1.199 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.213 -1.748 -0.228 1.00 0.00 C ATOM 0 H LEU A 28 -8.366 0.701 3.544 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.882 -0.730 3.884 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.409 -1.914 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.061 -0.479 1.849 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.826 -0.341 0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.657 -2.490 0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.569 -1.906 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.696 -3.215 1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.611 -1.955 -1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.726 -2.658 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.949 -0.979 -0.461 1.00 0.00 H new ATOM 401 N SER A 29 -6.047 1.932 1.939 1.00 0.00 N ATOM 402 CA SER A 29 -5.239 2.938 1.259 1.00 0.00 C ATOM 403 C SER A 29 -4.121 3.441 2.167 1.00 0.00 C ATOM 404 O SER A 29 -2.977 3.589 1.737 1.00 0.00 O ATOM 405 CB SER A 29 -6.115 4.110 0.813 1.00 0.00 C ATOM 406 OG SER A 29 -5.493 4.847 -0.225 1.00 0.00 O ATOM 0 H SER A 29 -7.051 2.108 1.911 1.00 0.00 H new ATOM 0 HA SER A 29 -4.790 2.475 0.381 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.080 3.737 0.470 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.310 4.765 1.662 1.00 0.00 H new ATOM 0 HG SER A 29 -6.074 5.589 -0.493 1.00 0.00 H new ATOM 412 N GLN A 30 -4.461 3.702 3.425 1.00 0.00 N ATOM 413 CA GLN A 30 -3.486 4.189 4.394 1.00 0.00 C ATOM 414 C GLN A 30 -2.400 3.148 4.644 1.00 0.00 C ATOM 415 O GLN A 30 -1.328 3.466 5.159 1.00 0.00 O ATOM 416 CB GLN A 30 -4.179 4.548 5.710 1.00 0.00 C ATOM 417 CG GLN A 30 -4.958 5.852 5.652 1.00 0.00 C ATOM 418 CD GLN A 30 -5.387 6.336 7.023 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.550 6.202 7.405 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.449 6.903 7.772 1.00 0.00 N ATOM 0 H GLN A 30 -5.403 3.585 3.797 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.018 5.083 3.983 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.858 3.741 5.985 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.430 4.617 6.498 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.344 6.617 5.176 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.840 5.717 5.026 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.498 6.994 7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.680 7.248 8.704 1.00 0.00 H new ATOM 429 N HIS A 31 -2.686 1.903 4.277 1.00 0.00 N ATOM 430 CA HIS A 31 -1.732 0.814 4.461 1.00 0.00 C ATOM 431 C HIS A 31 -0.904 0.597 3.199 1.00 0.00 C ATOM 432 O HIS A 31 0.318 0.467 3.262 1.00 0.00 O ATOM 433 CB HIS A 31 -2.465 -0.475 4.833 1.00 0.00 C ATOM 434 CG HIS A 31 -1.619 -1.704 4.700 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.771 -2.145 5.694 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.495 -2.588 3.683 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.160 -3.246 5.293 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.583 -3.536 4.076 1.00 0.00 N ATOM 0 H HIS A 31 -3.569 1.623 3.851 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.058 1.087 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.820 -0.398 5.861 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.345 -0.579 4.198 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.636 -1.692 6.598 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.017 -2.554 2.738 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.562 -3.812 5.863 1.00 0.00 H new ATOM 446 N GLN A 32 -1.579 0.559 2.054 1.00 0.00 N ATOM 447 CA GLN A 32 -0.904 0.356 0.777 1.00 0.00 C ATOM 448 C GLN A 32 0.173 1.413 0.556 1.00 0.00 C ATOM 449 O GLN A 32 1.055 1.249 -0.287 1.00 0.00 O ATOM 450 CB GLN A 32 -1.916 0.394 -0.370 1.00 0.00 C ATOM 451 CG GLN A 32 -3.034 -0.626 -0.229 1.00 0.00 C ATOM 452 CD GLN A 32 -4.151 -0.409 -1.231 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.581 0.721 -1.464 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.629 -1.494 -1.829 1.00 0.00 N ATOM 0 H GLN A 32 -2.591 0.666 1.985 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.426 -0.624 0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.351 1.392 -0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.393 0.220 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.625 -1.628 -0.358 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.442 -0.576 0.781 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.243 -2.411 -1.606 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.382 -1.410 -2.512 1.00 0.00 H new ATOM 463 N LYS A 33 0.096 2.498 1.320 1.00 0.00 N ATOM 464 CA LYS A 33 1.064 3.582 1.209 1.00 0.00 C ATOM 465 C LYS A 33 2.384 3.203 1.873 1.00 0.00 C ATOM 466 O LYS A 33 3.429 3.778 1.570 1.00 0.00 O ATOM 467 CB LYS A 33 0.508 4.857 1.847 1.00 0.00 C ATOM 468 CG LYS A 33 -0.078 4.639 3.231 1.00 0.00 C ATOM 469 CD LYS A 33 0.071 5.876 4.101 1.00 0.00 C ATOM 470 CE LYS A 33 -0.759 7.035 3.569 1.00 0.00 C ATOM 471 NZ LYS A 33 0.006 7.864 2.597 1.00 0.00 N ATOM 0 H LYS A 33 -0.627 2.649 2.023 1.00 0.00 H new ATOM 0 HA LYS A 33 1.249 3.763 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.305 5.598 1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.262 5.273 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.133 4.380 3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.419 3.795 3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.237 5.644 5.121 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.120 6.168 4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.657 6.648 3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.086 7.659 4.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.294 8.857 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.023 7.792 2.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.176 7.523 1.631 1.00 0.00 H new ATOM 485 N ILE A 34 2.328 2.232 2.779 1.00 0.00 N ATOM 486 CA ILE A 34 3.519 1.775 3.483 1.00 0.00 C ATOM 487 C ILE A 34 4.485 1.076 2.533 1.00 0.00 C ATOM 488 O ILE A 34 5.684 0.992 2.800 1.00 0.00 O ATOM 489 CB ILE A 34 3.160 0.814 4.632 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.988 -0.610 4.099 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.894 1.279 5.335 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.635 -1.617 5.171 1.00 0.00 C ATOM 0 H ILE A 34 1.470 1.747 3.042 1.00 0.00 H new ATOM 0 HA ILE A 34 3.999 2.661 3.898 1.00 0.00 H new ATOM 0 HB ILE A 34 3.975 0.815 5.356 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.208 -0.613 3.338 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.911 -0.920 3.610 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.653 0.590 6.144 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.050 2.278 5.743 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.070 1.303 4.622 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.528 -2.604 4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.426 -1.643 5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.696 -1.330 5.644 1.00 0.00 H new ATOM 504 N HIS A 35 3.955 0.576 1.421 1.00 0.00 N ATOM 505 CA HIS A 35 4.771 -0.115 0.428 1.00 0.00 C ATOM 506 C HIS A 35 5.408 0.879 -0.538 1.00 0.00 C ATOM 507 O HIS A 35 6.531 0.679 -1.001 1.00 0.00 O ATOM 508 CB HIS A 35 3.923 -1.125 -0.346 1.00 0.00 C ATOM 509 CG HIS A 35 3.294 -2.170 0.523 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.019 -3.151 1.166 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.999 -2.382 0.856 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.197 -3.922 1.855 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.965 -3.477 1.684 1.00 0.00 N ATOM 0 H HIS A 35 2.965 0.636 1.185 1.00 0.00 H new ATOM 0 HA HIS A 35 5.566 -0.646 0.952 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.139 -0.592 -0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.547 -1.614 -1.094 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.032 -3.264 1.117 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.150 -1.798 0.531 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.484 -4.772 2.456 1.00 0.00 H new ATOM 521 N THR A 36 4.683 1.952 -0.839 1.00 0.00 N ATOM 522 CA THR A 36 5.176 2.976 -1.752 1.00 0.00 C ATOM 523 C THR A 36 6.097 3.955 -1.033 1.00 0.00 C ATOM 524 O THR A 36 6.606 4.900 -1.635 1.00 0.00 O ATOM 525 CB THR A 36 4.017 3.758 -2.398 1.00 0.00 C ATOM 526 OG1 THR A 36 4.436 4.307 -3.653 1.00 0.00 O ATOM 527 CG2 THR A 36 3.543 4.877 -1.483 1.00 0.00 C ATOM 0 H THR A 36 3.752 2.134 -0.464 1.00 0.00 H new ATOM 0 HA THR A 36 5.736 2.461 -2.533 1.00 0.00 H new ATOM 0 HB THR A 36 3.189 3.068 -2.561 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.311 4.735 -3.547 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.724 5.415 -1.960 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.198 4.454 -0.540 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.367 5.565 -1.292 1.00 0.00 H new ATOM 535 N GLY A 37 6.308 3.723 0.259 1.00 0.00 N ATOM 536 CA GLY A 37 7.168 4.594 1.039 1.00 0.00 C ATOM 537 C GLY A 37 6.495 5.904 1.397 1.00 0.00 C ATOM 538 O GLY A 37 5.782 6.486 0.581 1.00 0.00 O ATOM 0 H GLY A 37 5.899 2.947 0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.467 4.081 1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.079 4.799 0.476 1.00 0.00 H new ATOM 542 N GLU A 38 6.721 6.368 2.623 1.00 0.00 N ATOM 543 CA GLU A 38 6.129 7.616 3.088 1.00 0.00 C ATOM 544 C GLU A 38 7.164 8.737 3.104 1.00 0.00 C ATOM 545 O GLU A 38 8.349 8.500 3.338 1.00 0.00 O ATOM 546 CB GLU A 38 5.535 7.435 4.486 1.00 0.00 C ATOM 547 CG GLU A 38 4.425 8.421 4.808 1.00 0.00 C ATOM 548 CD GLU A 38 3.394 8.520 3.701 1.00 0.00 C ATOM 549 OE1 GLU A 38 2.719 7.506 3.426 1.00 0.00 O ATOM 550 OE2 GLU A 38 3.261 9.612 3.109 1.00 0.00 O ATOM 0 H GLU A 38 7.310 5.898 3.311 1.00 0.00 H new ATOM 0 HA GLU A 38 5.333 7.890 2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.146 6.421 4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.329 7.540 5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.932 8.119 5.732 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.858 9.405 4.985 1.00 0.00 H new ATOM 557 N LYS A 39 6.708 9.960 2.853 1.00 0.00 N ATOM 558 CA LYS A 39 7.593 11.119 2.838 1.00 0.00 C ATOM 559 C LYS A 39 6.854 12.372 3.297 1.00 0.00 C ATOM 560 O LYS A 39 5.697 12.604 2.944 1.00 0.00 O ATOM 561 CB LYS A 39 8.162 11.334 1.434 1.00 0.00 C ATOM 562 CG LYS A 39 9.409 12.201 1.410 1.00 0.00 C ATOM 563 CD LYS A 39 9.987 12.308 0.009 1.00 0.00 C ATOM 564 CE LYS A 39 10.865 11.112 -0.325 1.00 0.00 C ATOM 565 NZ LYS A 39 10.079 9.994 -0.916 1.00 0.00 N ATOM 0 H LYS A 39 5.730 10.174 2.657 1.00 0.00 H new ATOM 0 HA LYS A 39 8.414 10.928 3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.395 10.365 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.398 11.794 0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.168 13.197 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.158 11.782 2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.176 12.379 -0.716 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.571 13.224 -0.076 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.644 11.417 -1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.366 10.766 0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.142 9.160 -0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.084 10.281 -1.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.461 9.759 -1.854 1.00 0.00 H new ATOM 579 N PRO A 40 7.536 13.201 4.101 1.00 0.00 N ATOM 580 CA PRO A 40 6.965 14.446 4.623 1.00 0.00 C ATOM 581 C PRO A 40 6.776 15.498 3.535 1.00 0.00 C ATOM 582 O PRO A 40 6.341 16.617 3.809 1.00 0.00 O ATOM 583 CB PRO A 40 8.005 14.913 5.644 1.00 0.00 C ATOM 584 CG PRO A 40 9.285 14.306 5.185 1.00 0.00 C ATOM 585 CD PRO A 40 8.918 12.988 4.561 1.00 0.00 C ATOM 0 HA PRO A 40 5.972 14.293 5.046 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.071 16.001 5.673 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.748 14.582 6.650 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.787 14.952 4.465 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.971 14.165 6.020 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.582 12.736 3.734 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.981 12.172 5.280 1.00 0.00 H new ATOM 593 N SER A 41 7.104 15.132 2.300 1.00 0.00 N ATOM 594 CA SER A 41 6.974 16.046 1.172 1.00 0.00 C ATOM 595 C SER A 41 5.632 16.770 1.212 1.00 0.00 C ATOM 596 O SER A 41 4.709 16.353 1.911 1.00 0.00 O ATOM 597 CB SER A 41 7.115 15.284 -0.148 1.00 0.00 C ATOM 598 OG SER A 41 8.439 14.807 -0.322 1.00 0.00 O ATOM 0 H SER A 41 7.462 14.209 2.055 1.00 0.00 H new ATOM 0 HA SER A 41 7.770 16.787 1.243 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.418 14.446 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.848 15.937 -0.979 1.00 0.00 H new ATOM 0 HG SER A 41 8.546 14.464 -1.234 1.00 0.00 H new ATOM 604 N GLY A 42 5.531 17.859 0.456 1.00 0.00 N ATOM 605 CA GLY A 42 4.300 18.626 0.419 1.00 0.00 C ATOM 606 C GLY A 42 4.126 19.504 1.642 1.00 0.00 C ATOM 607 O GLY A 42 4.650 19.216 2.718 1.00 0.00 O ATOM 0 H GLY A 42 6.281 18.224 -0.132 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.291 19.249 -0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.453 17.944 0.342 1.00 0.00 H new ATOM 611 N PRO A 43 3.375 20.604 1.484 1.00 0.00 N ATOM 612 CA PRO A 43 3.117 21.549 2.574 1.00 0.00 C ATOM 613 C PRO A 43 2.206 20.963 3.647 1.00 0.00 C ATOM 614 O PRO A 43 0.983 21.069 3.563 1.00 0.00 O ATOM 615 CB PRO A 43 2.429 22.722 1.871 1.00 0.00 C ATOM 616 CG PRO A 43 1.805 22.123 0.658 1.00 0.00 C ATOM 617 CD PRO A 43 2.719 21.009 0.229 1.00 0.00 C ATOM 0 HA PRO A 43 4.032 21.825 3.098 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.680 23.185 2.514 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.145 23.499 1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.807 21.745 0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.697 22.866 -0.133 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.165 20.184 -0.219 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.443 21.346 -0.512 1.00 0.00 H new ATOM 625 N SER A 44 2.811 20.344 4.657 1.00 0.00 N ATOM 626 CA SER A 44 2.054 19.738 5.745 1.00 0.00 C ATOM 627 C SER A 44 2.987 19.234 6.842 1.00 0.00 C ATOM 628 O SER A 44 4.202 19.161 6.653 1.00 0.00 O ATOM 629 CB SER A 44 1.198 18.584 5.219 1.00 0.00 C ATOM 630 OG SER A 44 0.115 18.313 6.091 1.00 0.00 O ATOM 0 H SER A 44 3.823 20.250 4.743 1.00 0.00 H new ATOM 0 HA SER A 44 1.402 20.501 6.169 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.818 18.832 4.228 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.813 17.691 5.110 1.00 0.00 H new ATOM 0 HG SER A 44 -0.417 17.573 5.731 1.00 0.00 H new ATOM 636 N SER A 45 2.411 18.888 7.988 1.00 0.00 N ATOM 637 CA SER A 45 3.190 18.395 9.118 1.00 0.00 C ATOM 638 C SER A 45 2.276 17.877 10.224 1.00 0.00 C ATOM 639 O SER A 45 1.259 18.491 10.542 1.00 0.00 O ATOM 640 CB SER A 45 4.093 19.503 9.664 1.00 0.00 C ATOM 641 OG SER A 45 5.097 18.971 10.512 1.00 0.00 O ATOM 0 H SER A 45 1.407 18.940 8.159 1.00 0.00 H new ATOM 0 HA SER A 45 3.810 17.570 8.767 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.558 20.039 8.836 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.493 20.227 10.215 1.00 0.00 H new ATOM 0 HG SER A 45 5.662 19.699 10.847 1.00 0.00 H new ATOM 647 N GLY A 46 2.648 16.741 10.806 1.00 0.00 N ATOM 648 CA GLY A 46 1.851 16.158 11.870 1.00 0.00 C ATOM 649 C GLY A 46 2.475 14.898 12.437 1.00 0.00 C ATOM 650 O GLY A 46 1.917 13.817 12.252 1.00 0.00 O ATOM 0 H GLY A 46 3.486 16.214 10.560 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.726 16.889 12.669 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.856 15.928 11.490 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.099 -4.165 2.233 1.00 0.00 ZN