USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 338 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 157:sc= -0.0405 (180deg=-0.397) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= 0.422 (180deg=0.00102) USER MOD Single : A 16 ASN : amide:sc= -0.644 K(o=-0.64,f=-1.6!) USER MOD Single : A 17 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00245) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0305 USER MOD Single : A 25 SER OG : rot -6:sc= 0.0922! USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= -0.2 (180deg=-0.542!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 75:sc= 0.82 USER MOD Single : A 30 GLN : amide:sc= -1.04 K(o=-1,f=-3.1!) USER MOD Single : A 36 THR OG1 : rot -77:sc= 1.31 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -20.517 7.726 -7.804 1.00 0.00 N ATOM 2 CA GLY A 1 -19.982 6.431 -8.183 1.00 0.00 C ATOM 3 C GLY A 1 -21.065 5.456 -8.600 1.00 0.00 C ATOM 4 O GLY A 1 -21.953 5.130 -7.812 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.737 8.356 -7.527 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.028 8.140 -8.610 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.170 7.611 -7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.277 6.559 -9.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.424 6.013 -7.346 1.00 0.00 H new ATOM 8 N SER A 2 -20.994 4.992 -9.844 1.00 0.00 N ATOM 9 CA SER A 2 -21.980 4.053 -10.366 1.00 0.00 C ATOM 10 C SER A 2 -21.558 2.613 -10.091 1.00 0.00 C ATOM 11 O SER A 2 -20.827 2.008 -10.876 1.00 0.00 O ATOM 12 CB SER A 2 -22.169 4.262 -11.870 1.00 0.00 C ATOM 13 OG SER A 2 -23.068 5.327 -12.127 1.00 0.00 O ATOM 0 H SER A 2 -20.265 5.251 -10.508 1.00 0.00 H new ATOM 0 HA SER A 2 -22.926 4.239 -9.859 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.206 4.474 -12.335 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.547 3.345 -12.323 1.00 0.00 H new ATOM 0 HG SER A 2 -23.171 5.442 -13.095 1.00 0.00 H new ATOM 19 N SER A 3 -22.023 2.070 -8.971 1.00 0.00 N ATOM 20 CA SER A 3 -21.691 0.702 -8.588 1.00 0.00 C ATOM 21 C SER A 3 -21.637 -0.206 -9.813 1.00 0.00 C ATOM 22 O SER A 3 -22.666 -0.535 -10.402 1.00 0.00 O ATOM 23 CB SER A 3 -22.717 0.167 -7.587 1.00 0.00 C ATOM 24 OG SER A 3 -22.555 -1.227 -7.387 1.00 0.00 O ATOM 0 H SER A 3 -22.631 2.556 -8.312 1.00 0.00 H new ATOM 0 HA SER A 3 -20.707 0.710 -8.119 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.609 0.689 -6.636 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.724 0.371 -7.950 1.00 0.00 H new ATOM 0 HG SER A 3 -23.221 -1.545 -6.742 1.00 0.00 H new ATOM 30 N GLY A 4 -20.427 -0.608 -10.191 1.00 0.00 N ATOM 31 CA GLY A 4 -20.260 -1.475 -11.343 1.00 0.00 C ATOM 32 C GLY A 4 -20.059 -2.925 -10.953 1.00 0.00 C ATOM 33 O GLY A 4 -20.871 -3.499 -10.228 1.00 0.00 O ATOM 0 H GLY A 4 -19.560 -0.349 -9.720 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.137 -1.393 -11.986 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.404 -1.137 -11.927 1.00 0.00 H new ATOM 37 N SER A 5 -18.974 -3.522 -11.437 1.00 0.00 N ATOM 38 CA SER A 5 -18.672 -4.917 -11.140 1.00 0.00 C ATOM 39 C SER A 5 -18.055 -5.055 -9.751 1.00 0.00 C ATOM 40 O SER A 5 -16.834 -5.106 -9.605 1.00 0.00 O ATOM 41 CB SER A 5 -17.721 -5.491 -12.192 1.00 0.00 C ATOM 42 OG SER A 5 -17.894 -6.891 -12.326 1.00 0.00 O ATOM 0 H SER A 5 -18.290 -3.061 -12.037 1.00 0.00 H new ATOM 0 HA SER A 5 -19.606 -5.478 -11.161 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.900 -5.006 -13.152 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.690 -5.274 -11.912 1.00 0.00 H new ATOM 0 HG SER A 5 -17.276 -7.233 -13.005 1.00 0.00 H new ATOM 48 N SER A 6 -18.909 -5.116 -8.734 1.00 0.00 N ATOM 49 CA SER A 6 -18.449 -5.244 -7.357 1.00 0.00 C ATOM 50 C SER A 6 -17.232 -6.160 -7.273 1.00 0.00 C ATOM 51 O SER A 6 -17.222 -7.252 -7.841 1.00 0.00 O ATOM 52 CB SER A 6 -19.571 -5.786 -6.470 1.00 0.00 C ATOM 53 OG SER A 6 -20.694 -4.921 -6.482 1.00 0.00 O ATOM 0 H SER A 6 -19.923 -5.079 -8.838 1.00 0.00 H new ATOM 0 HA SER A 6 -18.162 -4.254 -7.003 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.867 -6.776 -6.817 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.208 -5.901 -5.449 1.00 0.00 H new ATOM 0 HG SER A 6 -21.398 -5.291 -5.909 1.00 0.00 H new ATOM 59 N GLY A 7 -16.205 -5.708 -6.560 1.00 0.00 N ATOM 60 CA GLY A 7 -14.997 -6.498 -6.414 1.00 0.00 C ATOM 61 C GLY A 7 -14.167 -6.074 -5.219 1.00 0.00 C ATOM 62 O GLY A 7 -13.107 -5.468 -5.375 1.00 0.00 O ATOM 0 H GLY A 7 -16.188 -4.808 -6.081 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.265 -7.550 -6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.397 -6.409 -7.319 1.00 0.00 H new ATOM 66 N GLN A 8 -14.651 -6.391 -4.022 1.00 0.00 N ATOM 67 CA GLN A 8 -13.947 -6.036 -2.796 1.00 0.00 C ATOM 68 C GLN A 8 -12.876 -7.070 -2.464 1.00 0.00 C ATOM 69 O GLN A 8 -11.711 -6.729 -2.259 1.00 0.00 O ATOM 70 CB GLN A 8 -14.934 -5.916 -1.633 1.00 0.00 C ATOM 71 CG GLN A 8 -15.811 -4.676 -1.705 1.00 0.00 C ATOM 72 CD GLN A 8 -17.123 -4.846 -0.965 1.00 0.00 C ATOM 73 OE1 GLN A 8 -17.141 -5.164 0.224 1.00 0.00 O ATOM 74 NE2 GLN A 8 -18.231 -4.634 -1.666 1.00 0.00 N ATOM 0 H GLN A 8 -15.527 -6.893 -3.876 1.00 0.00 H new ATOM 0 HA GLN A 8 -13.461 -5.073 -2.952 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -15.571 -6.801 -1.615 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -14.378 -5.904 -0.695 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -15.269 -3.828 -1.287 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -16.015 -4.440 -2.749 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -18.170 -4.372 -2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -19.143 -4.733 -1.220 1.00 0.00 H new ATOM 83 N LYS A 9 -13.278 -8.335 -2.412 1.00 0.00 N ATOM 84 CA LYS A 9 -12.354 -9.421 -2.107 1.00 0.00 C ATOM 85 C LYS A 9 -11.208 -9.459 -3.113 1.00 0.00 C ATOM 86 O LYS A 9 -10.037 -9.448 -2.734 1.00 0.00 O ATOM 87 CB LYS A 9 -13.091 -10.762 -2.106 1.00 0.00 C ATOM 88 CG LYS A 9 -12.256 -11.915 -1.579 1.00 0.00 C ATOM 89 CD LYS A 9 -12.918 -13.255 -1.854 1.00 0.00 C ATOM 90 CE LYS A 9 -12.523 -13.802 -3.218 1.00 0.00 C ATOM 91 NZ LYS A 9 -11.084 -14.179 -3.268 1.00 0.00 N ATOM 0 H LYS A 9 -14.239 -8.634 -2.577 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.938 -9.242 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.993 -10.671 -1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.412 -10.991 -3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.270 -11.893 -2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.106 -11.796 -0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.635 -13.968 -1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.001 -13.144 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.135 -14.673 -3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.729 -13.054 -3.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.934 -14.879 -4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.510 -13.333 -3.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.801 -14.589 -2.355 1.00 0.00 H new ATOM 105 N GLU A 10 -11.554 -9.503 -4.395 1.00 0.00 N ATOM 106 CA GLU A 10 -10.553 -9.543 -5.455 1.00 0.00 C ATOM 107 C GLU A 10 -10.100 -8.134 -5.828 1.00 0.00 C ATOM 108 O GLU A 10 -9.930 -7.815 -7.005 1.00 0.00 O ATOM 109 CB GLU A 10 -11.111 -10.254 -6.689 1.00 0.00 C ATOM 110 CG GLU A 10 -10.047 -10.643 -7.701 1.00 0.00 C ATOM 111 CD GLU A 10 -10.637 -11.179 -8.991 1.00 0.00 C ATOM 112 OE1 GLU A 10 -11.054 -12.356 -9.010 1.00 0.00 O ATOM 113 OE2 GLU A 10 -10.681 -10.421 -9.983 1.00 0.00 O ATOM 0 H GLU A 10 -12.519 -9.512 -4.725 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.691 -10.098 -5.084 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.643 -11.151 -6.371 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.841 -9.605 -7.173 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.427 -9.774 -7.923 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.393 -11.398 -7.264 1.00 0.00 H new ATOM 120 N LYS A 11 -9.907 -7.294 -4.817 1.00 0.00 N ATOM 121 CA LYS A 11 -9.473 -5.919 -5.036 1.00 0.00 C ATOM 122 C LYS A 11 -7.951 -5.819 -5.021 1.00 0.00 C ATOM 123 O LYS A 11 -7.326 -5.892 -3.963 1.00 0.00 O ATOM 124 CB LYS A 11 -10.066 -4.999 -3.967 1.00 0.00 C ATOM 125 CG LYS A 11 -10.009 -3.526 -4.332 1.00 0.00 C ATOM 126 CD LYS A 11 -10.028 -2.643 -3.095 1.00 0.00 C ATOM 127 CE LYS A 11 -11.404 -2.621 -2.447 1.00 0.00 C ATOM 128 NZ LYS A 11 -11.458 -1.684 -1.291 1.00 0.00 N ATOM 0 H LYS A 11 -10.044 -7.541 -3.837 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.830 -5.604 -6.017 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.104 -5.281 -3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.531 -5.153 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.105 -3.328 -4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.855 -3.276 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.292 -3.005 -2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.736 -1.628 -3.366 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.149 -2.328 -3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.664 -3.625 -2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.412 -1.698 -0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.765 -1.978 -0.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.235 -0.721 -1.614 1.00 0.00 H new ATOM 142 N CYS A 12 -7.362 -5.651 -6.200 1.00 0.00 N ATOM 143 CA CYS A 12 -5.913 -5.541 -6.321 1.00 0.00 C ATOM 144 C CYS A 12 -5.442 -4.136 -5.958 1.00 0.00 C ATOM 145 O CYS A 12 -5.696 -3.177 -6.687 1.00 0.00 O ATOM 146 CB CYS A 12 -5.472 -5.888 -7.744 1.00 0.00 C ATOM 147 SG CYS A 12 -5.338 -7.662 -8.063 1.00 0.00 S ATOM 0 H CYS A 12 -7.865 -5.588 -7.085 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.460 -6.247 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.182 -5.456 -8.449 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.506 -5.421 -7.938 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.962 -7.855 -9.292 1.00 0.00 H new ATOM 153 N PHE A 13 -4.756 -4.022 -4.826 1.00 0.00 N ATOM 154 CA PHE A 13 -4.252 -2.734 -4.364 1.00 0.00 C ATOM 155 C PHE A 13 -3.022 -2.314 -5.162 1.00 0.00 C ATOM 156 O PHE A 13 -1.921 -2.818 -4.939 1.00 0.00 O ATOM 157 CB PHE A 13 -3.910 -2.801 -2.874 1.00 0.00 C ATOM 158 CG PHE A 13 -5.018 -3.361 -2.029 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.164 -2.621 -1.786 1.00 0.00 C ATOM 160 CD2 PHE A 13 -4.914 -4.627 -1.476 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.186 -3.133 -1.009 1.00 0.00 C ATOM 162 CE2 PHE A 13 -5.932 -5.145 -0.698 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.069 -4.396 -0.464 1.00 0.00 C ATOM 0 H PHE A 13 -4.536 -4.806 -4.211 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.034 -1.990 -4.517 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.018 -3.413 -2.741 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.665 -1.800 -2.520 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.260 -1.632 -2.209 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.027 -5.216 -1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.074 -2.546 -0.829 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.839 -6.134 -0.274 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.865 -4.798 0.145 1.00 0.00 H new ATOM 173 N LYS A 14 -3.216 -1.387 -6.093 1.00 0.00 N ATOM 174 CA LYS A 14 -2.124 -0.896 -6.925 1.00 0.00 C ATOM 175 C LYS A 14 -1.802 0.558 -6.598 1.00 0.00 C ATOM 176 O LYS A 14 -2.658 1.302 -6.119 1.00 0.00 O ATOM 177 CB LYS A 14 -2.485 -1.029 -8.407 1.00 0.00 C ATOM 178 CG LYS A 14 -1.366 -0.610 -9.345 1.00 0.00 C ATOM 179 CD LYS A 14 -1.774 -0.761 -10.801 1.00 0.00 C ATOM 180 CE LYS A 14 -0.708 -0.214 -11.738 1.00 0.00 C ATOM 181 NZ LYS A 14 0.301 -1.250 -12.094 1.00 0.00 N ATOM 0 H LYS A 14 -4.121 -0.960 -6.291 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.241 -1.501 -6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.754 -2.065 -8.615 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.367 -0.423 -8.613 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.094 0.427 -9.148 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.480 -1.215 -9.150 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.950 -1.813 -11.023 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.714 -0.237 -10.973 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.180 0.161 -12.646 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.209 0.632 -11.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.550 -1.161 -13.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.154 -1.118 -11.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.095 -2.195 -11.918 1.00 0.00 H new ATOM 195 N CYS A 15 -0.562 0.959 -6.862 1.00 0.00 N ATOM 196 CA CYS A 15 -0.127 2.324 -6.597 1.00 0.00 C ATOM 197 C CYS A 15 -0.159 3.163 -7.872 1.00 0.00 C ATOM 198 O CYS A 15 -0.389 2.643 -8.963 1.00 0.00 O ATOM 199 CB CYS A 15 1.285 2.326 -6.008 1.00 0.00 C ATOM 200 SG CYS A 15 1.664 3.788 -4.988 1.00 0.00 S ATOM 0 H CYS A 15 0.159 0.357 -7.259 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.815 2.764 -5.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.415 1.430 -5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.007 2.268 -6.823 1.00 0.00 H new ATOM 205 N ASN A 16 0.075 4.463 -7.724 1.00 0.00 N ATOM 206 CA ASN A 16 0.072 5.374 -8.863 1.00 0.00 C ATOM 207 C ASN A 16 1.490 5.826 -9.201 1.00 0.00 C ATOM 208 O ASN A 16 1.929 5.728 -10.347 1.00 0.00 O ATOM 209 CB ASN A 16 -0.807 6.591 -8.568 1.00 0.00 C ATOM 210 CG ASN A 16 -0.346 7.831 -9.309 1.00 0.00 C ATOM 211 OD1 ASN A 16 0.056 7.760 -10.471 1.00 0.00 O ATOM 212 ND2 ASN A 16 -0.402 8.975 -8.639 1.00 0.00 N ATOM 0 H ASN A 16 0.269 4.909 -6.827 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.335 4.841 -9.722 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.837 6.367 -8.845 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.801 6.789 -7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.105 9.843 -9.086 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.742 8.987 -7.677 1.00 0.00 H new ATOM 219 N LYS A 17 2.202 6.323 -8.195 1.00 0.00 N ATOM 220 CA LYS A 17 3.570 6.789 -8.382 1.00 0.00 C ATOM 221 C LYS A 17 4.448 5.684 -8.960 1.00 0.00 C ATOM 222 O LYS A 17 4.928 5.785 -10.090 1.00 0.00 O ATOM 223 CB LYS A 17 4.152 7.274 -7.052 1.00 0.00 C ATOM 224 CG LYS A 17 3.351 8.393 -6.410 1.00 0.00 C ATOM 225 CD LYS A 17 3.819 9.759 -6.884 1.00 0.00 C ATOM 226 CE LYS A 17 3.200 10.878 -6.061 1.00 0.00 C ATOM 227 NZ LYS A 17 1.724 10.950 -6.246 1.00 0.00 N ATOM 0 H LYS A 17 1.853 6.413 -7.241 1.00 0.00 H new ATOM 0 HA LYS A 17 3.550 7.619 -9.088 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.205 6.433 -6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.174 7.617 -7.216 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.295 8.267 -6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.444 8.332 -5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.905 9.816 -6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.557 9.890 -7.934 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.427 10.722 -5.006 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.649 11.830 -6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.341 11.736 -5.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.507 11.107 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.291 10.057 -5.934 1.00 0.00 H new ATOM 241 N CYS A 18 4.652 4.628 -8.179 1.00 0.00 N ATOM 242 CA CYS A 18 5.471 3.503 -8.613 1.00 0.00 C ATOM 243 C CYS A 18 4.663 2.546 -9.485 1.00 0.00 C ATOM 244 O CYS A 18 5.180 1.982 -10.448 1.00 0.00 O ATOM 245 CB CYS A 18 6.031 2.755 -7.402 1.00 0.00 C ATOM 246 SG CYS A 18 4.758 2.013 -6.332 1.00 0.00 S ATOM 0 H CYS A 18 4.261 4.528 -7.242 1.00 0.00 H new ATOM 0 HA CYS A 18 6.298 3.896 -9.204 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.700 1.969 -7.752 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.632 3.444 -6.809 1.00 0.00 H new ATOM 251 N GLU A 19 3.391 2.371 -9.139 1.00 0.00 N ATOM 252 CA GLU A 19 2.512 1.482 -9.891 1.00 0.00 C ATOM 253 C GLU A 19 2.827 0.021 -9.587 1.00 0.00 C ATOM 254 O GLU A 19 2.897 -0.812 -10.491 1.00 0.00 O ATOM 255 CB GLU A 19 2.647 1.744 -11.392 1.00 0.00 C ATOM 256 CG GLU A 19 2.703 3.219 -11.750 1.00 0.00 C ATOM 257 CD GLU A 19 3.035 3.453 -13.211 1.00 0.00 C ATOM 258 OE1 GLU A 19 2.914 2.498 -14.008 1.00 0.00 O ATOM 259 OE2 GLU A 19 3.414 4.591 -13.559 1.00 0.00 O ATOM 0 H GLU A 19 2.947 2.832 -8.345 1.00 0.00 H new ATOM 0 HA GLU A 19 1.485 1.685 -9.586 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.550 1.256 -11.758 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.805 1.285 -11.910 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.743 3.681 -11.521 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.450 3.712 -11.128 1.00 0.00 H new ATOM 266 N LYS A 20 3.017 -0.284 -8.308 1.00 0.00 N ATOM 267 CA LYS A 20 3.324 -1.645 -7.883 1.00 0.00 C ATOM 268 C LYS A 20 2.107 -2.302 -7.239 1.00 0.00 C ATOM 269 O LYS A 20 1.479 -1.731 -6.347 1.00 0.00 O ATOM 270 CB LYS A 20 4.495 -1.641 -6.897 1.00 0.00 C ATOM 271 CG LYS A 20 5.853 -1.530 -7.568 1.00 0.00 C ATOM 272 CD LYS A 20 6.983 -1.797 -6.587 1.00 0.00 C ATOM 273 CE LYS A 20 8.317 -1.948 -7.300 1.00 0.00 C ATOM 274 NZ LYS A 20 9.012 -0.640 -7.460 1.00 0.00 N ATOM 0 H LYS A 20 2.964 0.393 -7.547 1.00 0.00 H new ATOM 0 HA LYS A 20 3.601 -2.221 -8.766 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.372 -0.809 -6.203 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.465 -2.556 -6.306 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.911 -2.240 -8.393 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.969 -0.534 -7.995 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.044 -0.979 -5.869 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.768 -2.703 -6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.954 -2.631 -6.738 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.156 -2.396 -8.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.917 -0.786 -7.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.416 0.004 -8.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.189 -0.224 -6.523 1.00 0.00 H new ATOM 288 N THR A 21 1.779 -3.506 -7.697 1.00 0.00 N ATOM 289 CA THR A 21 0.637 -4.241 -7.166 1.00 0.00 C ATOM 290 C THR A 21 0.955 -4.837 -5.799 1.00 0.00 C ATOM 291 O THR A 21 2.080 -5.267 -5.544 1.00 0.00 O ATOM 292 CB THR A 21 0.205 -5.372 -8.119 1.00 0.00 C ATOM 293 OG1 THR A 21 1.328 -6.201 -8.437 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.391 -4.803 -9.398 1.00 0.00 C ATOM 0 H THR A 21 2.288 -3.993 -8.435 1.00 0.00 H new ATOM 0 HA THR A 21 -0.181 -3.527 -7.067 1.00 0.00 H new ATOM 0 HB THR A 21 -0.556 -5.970 -7.617 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.044 -6.918 -9.042 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.689 -5.620 -10.055 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.263 -4.197 -9.155 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.352 -4.184 -9.902 1.00 0.00 H new ATOM 302 N PHE A 22 -0.044 -4.860 -4.923 1.00 0.00 N ATOM 303 CA PHE A 22 0.129 -5.403 -3.581 1.00 0.00 C ATOM 304 C PHE A 22 -0.979 -6.399 -3.251 1.00 0.00 C ATOM 305 O PHE A 22 -2.014 -6.437 -3.916 1.00 0.00 O ATOM 306 CB PHE A 22 0.140 -4.274 -2.548 1.00 0.00 C ATOM 307 CG PHE A 22 1.314 -3.348 -2.685 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.533 -3.663 -2.107 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.199 -2.161 -3.391 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.616 -2.813 -2.231 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.278 -1.308 -3.519 1.00 0.00 C ATOM 312 CZ PHE A 22 3.488 -1.634 -2.937 1.00 0.00 C ATOM 0 H PHE A 22 -0.982 -4.509 -5.118 1.00 0.00 H new ATOM 0 HA PHE A 22 1.085 -5.925 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.780 -3.697 -2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.144 -4.707 -1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.638 -4.584 -1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.255 -1.900 -3.846 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.561 -3.071 -1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.176 -0.387 -4.074 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.332 -0.967 -3.034 1.00 0.00 H new ATOM 322 N SER A 23 -0.753 -7.206 -2.218 1.00 0.00 N ATOM 323 CA SER A 23 -1.729 -8.206 -1.801 1.00 0.00 C ATOM 324 C SER A 23 -2.314 -7.857 -0.436 1.00 0.00 C ATOM 325 O SER A 23 -2.664 -8.742 0.346 1.00 0.00 O ATOM 326 CB SER A 23 -1.082 -9.591 -1.753 1.00 0.00 C ATOM 327 OG SER A 23 -1.014 -10.167 -3.046 1.00 0.00 O ATOM 0 H SER A 23 0.097 -7.186 -1.655 1.00 0.00 H new ATOM 0 HA SER A 23 -2.538 -8.216 -2.532 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.079 -9.513 -1.333 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.655 -10.241 -1.092 1.00 0.00 H new ATOM 0 HG SER A 23 -0.595 -11.051 -2.989 1.00 0.00 H new ATOM 333 N CYS A 24 -2.416 -6.563 -0.156 1.00 0.00 N ATOM 334 CA CYS A 24 -2.958 -6.096 1.115 1.00 0.00 C ATOM 335 C CYS A 24 -3.178 -4.587 1.091 1.00 0.00 C ATOM 336 O CYS A 24 -2.589 -3.877 0.276 1.00 0.00 O ATOM 337 CB CYS A 24 -2.017 -6.468 2.262 1.00 0.00 C ATOM 338 SG CYS A 24 -2.813 -6.513 3.884 1.00 0.00 S ATOM 0 H CYS A 24 -2.131 -5.818 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.921 -6.583 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.580 -7.445 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.196 -5.751 2.292 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.938 -6.839 4.788 1.00 0.00 H new ATOM 344 N SER A 25 -4.031 -4.104 1.988 1.00 0.00 N ATOM 345 CA SER A 25 -4.333 -2.679 2.067 1.00 0.00 C ATOM 346 C SER A 25 -3.315 -1.955 2.942 1.00 0.00 C ATOM 347 O SER A 25 -2.877 -0.850 2.622 1.00 0.00 O ATOM 348 CB SER A 25 -5.743 -2.465 2.620 1.00 0.00 C ATOM 349 OG SER A 25 -6.725 -2.927 1.708 1.00 0.00 O ATOM 0 H SER A 25 -4.526 -4.678 2.671 1.00 0.00 H new ATOM 0 HA SER A 25 -4.279 -2.265 1.060 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.848 -2.990 3.569 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.900 -1.406 2.823 1.00 0.00 H new ATOM 0 HG SER A 25 -6.292 -3.204 0.874 1.00 0.00 H new ATOM 355 N LYS A 26 -2.943 -2.586 4.051 1.00 0.00 N ATOM 356 CA LYS A 26 -1.976 -2.005 4.975 1.00 0.00 C ATOM 357 C LYS A 26 -0.641 -1.759 4.281 1.00 0.00 C ATOM 358 O LYS A 26 -0.152 -0.630 4.235 1.00 0.00 O ATOM 359 CB LYS A 26 -1.775 -2.926 6.180 1.00 0.00 C ATOM 360 CG LYS A 26 -0.665 -2.473 7.113 1.00 0.00 C ATOM 361 CD LYS A 26 -0.231 -3.590 8.048 1.00 0.00 C ATOM 362 CE LYS A 26 0.819 -4.480 7.403 1.00 0.00 C ATOM 363 NZ LYS A 26 0.203 -5.576 6.605 1.00 0.00 N ATOM 0 H LYS A 26 -3.297 -3.501 4.332 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.368 -1.048 5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.708 -2.986 6.741 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.552 -3.932 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.190 -2.136 6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.006 -1.619 7.698 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.168 -3.162 8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.097 -4.190 8.326 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.460 -3.878 6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.457 -4.908 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.880 -6.359 6.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.654 -5.916 7.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.048 -5.219 5.661 1.00 0.00 H new ATOM 377 N TYR A 27 -0.055 -2.823 3.741 1.00 0.00 N ATOM 378 CA TYR A 27 1.225 -2.722 3.050 1.00 0.00 C ATOM 379 C TYR A 27 1.237 -1.532 2.096 1.00 0.00 C ATOM 380 O TYR A 27 2.231 -0.811 1.995 1.00 0.00 O ATOM 381 CB TYR A 27 1.514 -4.011 2.279 1.00 0.00 C ATOM 382 CG TYR A 27 1.825 -5.192 3.169 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.680 -5.061 4.257 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.266 -6.440 2.923 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.968 -6.138 5.073 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.547 -7.522 3.735 1.00 0.00 C ATOM 387 CZ TYR A 27 2.399 -7.366 4.808 1.00 0.00 C ATOM 388 OH TYR A 27 2.682 -8.442 5.618 1.00 0.00 O ATOM 0 H TYR A 27 -0.446 -3.765 3.769 1.00 0.00 H new ATOM 0 HA TYR A 27 2.003 -2.571 3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.653 -4.253 1.656 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.355 -3.842 1.607 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.127 -4.101 4.468 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.600 -6.567 2.082 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.635 -6.019 5.914 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.102 -8.485 3.530 1.00 0.00 H new ATOM 0 HH TYR A 27 2.200 -9.231 5.294 1.00 0.00 H new ATOM 398 N LEU A 28 0.124 -1.331 1.397 1.00 0.00 N ATOM 399 CA LEU A 28 0.004 -0.227 0.451 1.00 0.00 C ATOM 400 C LEU A 28 -0.094 1.108 1.181 1.00 0.00 C ATOM 401 O LEU A 28 0.794 1.955 1.072 1.00 0.00 O ATOM 402 CB LEU A 28 -1.223 -0.425 -0.441 1.00 0.00 C ATOM 403 CG LEU A 28 -1.499 0.682 -1.458 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.359 0.784 -2.459 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.818 0.431 -2.174 1.00 0.00 C ATOM 0 H LEU A 28 -0.707 -1.918 1.468 1.00 0.00 H new ATOM 0 HA LEU A 28 0.899 -0.215 -0.170 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.108 -1.365 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.099 -0.530 0.199 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.572 1.629 -0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.573 1.577 -3.175 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.568 1.011 -1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.253 -0.163 -2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.999 1.229 -2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.773 -0.525 -2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.629 0.409 -1.446 1.00 0.00 H new ATOM 417 N THR A 29 -1.178 1.290 1.928 1.00 0.00 N ATOM 418 CA THR A 29 -1.393 2.522 2.677 1.00 0.00 C ATOM 419 C THR A 29 -0.073 3.098 3.177 1.00 0.00 C ATOM 420 O THR A 29 0.321 4.197 2.789 1.00 0.00 O ATOM 421 CB THR A 29 -2.328 2.293 3.880 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.593 1.797 3.429 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.532 3.582 4.660 1.00 0.00 C ATOM 0 H THR A 29 -1.921 0.599 2.031 1.00 0.00 H new ATOM 0 HA THR A 29 -1.860 3.230 1.993 1.00 0.00 H new ATOM 0 HB THR A 29 -1.864 1.559 4.538 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.503 0.855 3.175 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.196 3.395 5.504 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.571 3.941 5.027 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.976 4.335 4.009 1.00 0.00 H new ATOM 431 N GLN A 30 0.606 2.348 4.040 1.00 0.00 N ATOM 432 CA GLN A 30 1.882 2.786 4.592 1.00 0.00 C ATOM 433 C GLN A 30 2.900 3.033 3.483 1.00 0.00 C ATOM 434 O GLN A 30 3.628 4.025 3.505 1.00 0.00 O ATOM 435 CB GLN A 30 2.422 1.743 5.573 1.00 0.00 C ATOM 436 CG GLN A 30 3.717 2.159 6.251 1.00 0.00 C ATOM 437 CD GLN A 30 3.611 3.508 6.936 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.512 4.012 7.172 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.754 4.100 7.259 1.00 0.00 N ATOM 0 H GLN A 30 0.294 1.435 4.371 1.00 0.00 H new ATOM 0 HA GLN A 30 1.716 3.723 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.668 1.549 6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.585 0.806 5.041 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.997 1.404 6.986 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.516 2.194 5.510 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.642 3.646 7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.745 5.009 7.722 1.00 0.00 H new ATOM 448 N HIS A 31 2.944 2.124 2.515 1.00 0.00 N ATOM 449 CA HIS A 31 3.873 2.243 1.396 1.00 0.00 C ATOM 450 C HIS A 31 3.734 3.603 0.718 1.00 0.00 C ATOM 451 O HIS A 31 4.699 4.362 0.627 1.00 0.00 O ATOM 452 CB HIS A 31 3.627 1.127 0.381 1.00 0.00 C ATOM 453 CG HIS A 31 3.999 1.500 -1.021 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.212 1.172 -1.591 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.310 2.176 -1.970 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.253 1.631 -2.829 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.111 2.244 -3.084 1.00 0.00 N ATOM 0 H HIS A 31 2.348 1.297 2.482 1.00 0.00 H new ATOM 0 HA HIS A 31 4.887 2.152 1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.196 0.246 0.677 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.573 0.849 0.407 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.960 0.656 -1.129 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.316 2.586 -1.870 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.080 1.523 -3.516 1.00 0.00 H new ATOM 465 N GLU A 32 2.529 3.903 0.245 1.00 0.00 N ATOM 466 CA GLU A 32 2.267 5.171 -0.426 1.00 0.00 C ATOM 467 C GLU A 32 3.068 6.301 0.214 1.00 0.00 C ATOM 468 O GLU A 32 3.430 7.273 -0.450 1.00 0.00 O ATOM 469 CB GLU A 32 0.773 5.500 -0.377 1.00 0.00 C ATOM 470 CG GLU A 32 -0.040 4.796 -1.450 1.00 0.00 C ATOM 471 CD GLU A 32 -0.072 5.565 -2.757 1.00 0.00 C ATOM 472 OE1 GLU A 32 0.378 6.729 -2.772 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.546 5.001 -3.765 1.00 0.00 O ATOM 0 H GLU A 32 1.719 3.286 0.314 1.00 0.00 H new ATOM 0 HA GLU A 32 2.577 5.073 -1.466 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.381 5.226 0.602 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.643 6.577 -0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.379 3.805 -1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.060 4.652 -1.092 1.00 0.00 H new ATOM 480 N ARG A 33 3.342 6.166 1.507 1.00 0.00 N ATOM 481 CA ARG A 33 4.098 7.176 2.238 1.00 0.00 C ATOM 482 C ARG A 33 5.441 7.443 1.563 1.00 0.00 C ATOM 483 O ARG A 33 5.814 8.594 1.336 1.00 0.00 O ATOM 484 CB ARG A 33 4.322 6.729 3.683 1.00 0.00 C ATOM 485 CG ARG A 33 3.034 6.479 4.450 1.00 0.00 C ATOM 486 CD ARG A 33 2.296 7.777 4.738 1.00 0.00 C ATOM 487 NE ARG A 33 3.031 8.630 5.669 1.00 0.00 N ATOM 488 CZ ARG A 33 2.599 9.819 6.075 1.00 0.00 C ATOM 489 NH1 ARG A 33 1.442 10.293 5.634 1.00 0.00 N ATOM 490 NH2 ARG A 33 3.325 10.535 6.923 1.00 0.00 N ATOM 0 H ARG A 33 3.052 5.367 2.070 1.00 0.00 H new ATOM 0 HA ARG A 33 3.519 8.100 2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.918 5.817 3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.903 7.490 4.204 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.390 5.813 3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.260 5.972 5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.133 8.316 3.805 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.313 7.551 5.152 1.00 0.00 H new ATOM 0 HE ARG A 33 3.925 8.294 6.027 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.882 9.745 4.982 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.112 11.206 5.947 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.216 10.173 7.264 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.993 11.448 7.234 1.00 0.00 H new ATOM 504 N ILE A 34 6.161 6.372 1.246 1.00 0.00 N ATOM 505 CA ILE A 34 7.461 6.491 0.597 1.00 0.00 C ATOM 506 C ILE A 34 7.449 7.591 -0.459 1.00 0.00 C ATOM 507 O ILE A 34 8.491 8.157 -0.794 1.00 0.00 O ATOM 508 CB ILE A 34 7.884 5.165 -0.063 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.000 4.869 -1.276 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.811 4.026 0.943 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.720 4.131 -2.383 1.00 0.00 C ATOM 0 H ILE A 34 5.866 5.413 1.428 1.00 0.00 H new ATOM 0 HA ILE A 34 8.181 6.746 1.375 1.00 0.00 H new ATOM 0 HB ILE A 34 8.915 5.258 -0.403 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.142 4.278 -0.955 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.611 5.808 -1.670 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.113 3.096 0.462 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.479 4.235 1.779 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.789 3.930 1.310 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.032 3.955 -3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.562 4.729 -2.732 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.086 3.176 -2.006 1.00 0.00 H new ATOM 523 N HIS A 35 6.264 7.891 -0.981 1.00 0.00 N ATOM 524 CA HIS A 35 6.116 8.925 -1.998 1.00 0.00 C ATOM 525 C HIS A 35 5.785 10.271 -1.360 1.00 0.00 C ATOM 526 O HIS A 35 4.620 10.663 -1.279 1.00 0.00 O ATOM 527 CB HIS A 35 5.023 8.538 -2.995 1.00 0.00 C ATOM 528 CG HIS A 35 5.217 7.181 -3.599 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.355 6.820 -4.289 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.411 6.094 -3.612 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.239 5.571 -4.702 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.069 5.107 -4.303 1.00 0.00 N ATOM 0 H HIS A 35 5.392 7.432 -0.716 1.00 0.00 H new ATOM 0 HA HIS A 35 7.064 9.017 -2.528 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.057 8.568 -2.492 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.990 9.280 -3.792 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.161 7.423 -4.455 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.432 6.017 -3.162 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.976 5.022 -5.270 1.00 0.00 H new ATOM 540 N THR A 36 6.817 10.976 -0.907 1.00 0.00 N ATOM 541 CA THR A 36 6.636 12.276 -0.275 1.00 0.00 C ATOM 542 C THR A 36 7.851 13.170 -0.496 1.00 0.00 C ATOM 543 O THR A 36 8.971 12.682 -0.653 1.00 0.00 O ATOM 544 CB THR A 36 6.385 12.135 1.239 1.00 0.00 C ATOM 545 OG1 THR A 36 7.049 10.969 1.738 1.00 0.00 O ATOM 546 CG2 THR A 36 4.896 12.043 1.535 1.00 0.00 C ATOM 0 H THR A 36 7.787 10.668 -0.966 1.00 0.00 H new ATOM 0 HA THR A 36 5.763 12.734 -0.740 1.00 0.00 H new ATOM 0 HB THR A 36 6.783 13.020 1.735 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.535 10.171 1.495 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.744 11.944 2.610 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.398 12.945 1.180 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.477 11.174 1.028 1.00 0.00 H new ATOM 554 N ARG A 37 7.623 14.479 -0.507 1.00 0.00 N ATOM 555 CA ARG A 37 8.700 15.440 -0.710 1.00 0.00 C ATOM 556 C ARG A 37 9.263 15.916 0.627 1.00 0.00 C ATOM 557 O ARG A 37 8.582 15.870 1.650 1.00 0.00 O ATOM 558 CB ARG A 37 8.199 16.637 -1.519 1.00 0.00 C ATOM 559 CG ARG A 37 8.174 16.391 -3.019 1.00 0.00 C ATOM 560 CD ARG A 37 9.536 16.641 -3.647 1.00 0.00 C ATOM 561 NE ARG A 37 9.433 16.963 -5.068 1.00 0.00 N ATOM 562 CZ ARG A 37 9.112 16.074 -6.001 1.00 0.00 C ATOM 563 NH1 ARG A 37 8.865 14.815 -5.666 1.00 0.00 N ATOM 564 NH2 ARG A 37 9.039 16.443 -7.273 1.00 0.00 N ATOM 0 H ARG A 37 6.702 14.898 -0.378 1.00 0.00 H new ATOM 0 HA ARG A 37 9.496 14.943 -1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.194 16.896 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.835 17.497 -1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.864 15.364 -3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.433 17.042 -3.483 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.031 17.460 -3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.161 15.757 -3.520 1.00 0.00 H new ATOM 0 HE ARG A 37 9.618 17.923 -5.360 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.921 14.527 -4.689 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.619 14.135 -6.385 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.229 17.410 -7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.792 15.760 -7.989 1.00 0.00 H new ATOM 578 N GLY A 38 10.512 16.372 0.609 1.00 0.00 N ATOM 579 CA GLY A 38 11.145 16.849 1.824 1.00 0.00 C ATOM 580 C GLY A 38 12.656 16.899 1.709 1.00 0.00 C ATOM 581 O GLY A 38 13.351 15.987 2.156 1.00 0.00 O ATOM 0 H GLY A 38 11.096 16.419 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.768 17.844 2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.868 16.199 2.654 1.00 0.00 H new ATOM 585 N VAL A 39 13.166 17.969 1.107 1.00 0.00 N ATOM 586 CA VAL A 39 14.605 18.135 0.934 1.00 0.00 C ATOM 587 C VAL A 39 15.171 17.076 -0.005 1.00 0.00 C ATOM 588 O VAL A 39 16.210 16.475 0.273 1.00 0.00 O ATOM 589 CB VAL A 39 15.345 18.059 2.282 1.00 0.00 C ATOM 590 CG1 VAL A 39 16.785 18.523 2.128 1.00 0.00 C ATOM 591 CG2 VAL A 39 14.620 18.884 3.335 1.00 0.00 C ATOM 0 H VAL A 39 12.605 18.733 0.731 1.00 0.00 H new ATOM 0 HA VAL A 39 14.760 19.122 0.499 1.00 0.00 H new ATOM 0 HB VAL A 39 15.357 17.020 2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 39 17.292 18.462 3.091 1.00 0.00 H new ATOM 0 HG12 VAL A 39 17.298 17.886 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 39 16.799 19.554 1.775 1.00 0.00 H new ATOM 0 HG21 VAL A 39 15.157 18.819 4.281 1.00 0.00 H new ATOM 0 HG22 VAL A 39 14.575 19.925 3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 39 13.608 18.500 3.465 1.00 0.00 H new ATOM 601 N LYS A 40 14.482 16.850 -1.119 1.00 0.00 N ATOM 602 CA LYS A 40 14.916 15.865 -2.101 1.00 0.00 C ATOM 603 C LYS A 40 16.423 15.945 -2.323 1.00 0.00 C ATOM 604 O LYS A 40 17.138 14.957 -2.158 1.00 0.00 O ATOM 605 CB LYS A 40 14.182 16.078 -3.427 1.00 0.00 C ATOM 606 CG LYS A 40 12.882 15.301 -3.535 1.00 0.00 C ATOM 607 CD LYS A 40 13.104 13.924 -4.137 1.00 0.00 C ATOM 608 CE LYS A 40 13.639 12.944 -3.105 1.00 0.00 C ATOM 609 NZ LYS A 40 13.533 11.534 -3.572 1.00 0.00 N ATOM 0 H LYS A 40 13.620 17.337 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 40 14.676 14.874 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.972 17.140 -3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.839 15.787 -4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.435 15.199 -2.546 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.174 15.858 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.165 13.548 -4.545 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.805 13.998 -4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.681 13.178 -2.889 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.086 13.060 -2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.908 10.897 -2.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.536 11.303 -3.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.081 11.416 -4.448 1.00 0.00 H new ATOM 623 N SER A 41 16.900 17.128 -2.697 1.00 0.00 N ATOM 624 CA SER A 41 18.322 17.337 -2.944 1.00 0.00 C ATOM 625 C SER A 41 19.058 17.651 -1.645 1.00 0.00 C ATOM 626 O SER A 41 18.469 18.155 -0.691 1.00 0.00 O ATOM 627 CB SER A 41 18.525 18.474 -3.947 1.00 0.00 C ATOM 628 OG SER A 41 19.763 18.340 -4.625 1.00 0.00 O ATOM 0 H SER A 41 16.322 17.957 -2.836 1.00 0.00 H new ATOM 0 HA SER A 41 18.733 16.417 -3.361 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.709 18.476 -4.670 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.493 19.432 -3.428 1.00 0.00 H new ATOM 0 HG SER A 41 19.869 19.077 -5.262 1.00 0.00 H new ATOM 634 N GLY A 42 20.352 17.347 -1.618 1.00 0.00 N ATOM 635 CA GLY A 42 21.149 17.603 -0.433 1.00 0.00 C ATOM 636 C GLY A 42 21.595 19.049 -0.334 1.00 0.00 C ATOM 637 O GLY A 42 20.855 19.918 0.127 1.00 0.00 O ATOM 0 H GLY A 42 20.862 16.928 -2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.570 17.343 0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.026 16.956 -0.442 1.00 0.00 H new ATOM 641 N PRO A 43 22.832 19.322 -0.775 1.00 0.00 N ATOM 642 CA PRO A 43 23.403 20.672 -0.744 1.00 0.00 C ATOM 643 C PRO A 43 22.734 21.608 -1.745 1.00 0.00 C ATOM 644 O PRO A 43 22.593 21.275 -2.921 1.00 0.00 O ATOM 645 CB PRO A 43 24.869 20.446 -1.120 1.00 0.00 C ATOM 646 CG PRO A 43 24.866 19.186 -1.915 1.00 0.00 C ATOM 647 CD PRO A 43 23.768 18.335 -1.337 1.00 0.00 C ATOM 0 HA PRO A 43 23.267 21.150 0.226 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.262 21.280 -1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.495 20.353 -0.233 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.687 19.391 -2.970 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.829 18.680 -1.848 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.292 17.719 -2.101 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.146 17.658 -0.571 1.00 0.00 H new ATOM 655 N SER A 44 22.323 22.779 -1.270 1.00 0.00 N ATOM 656 CA SER A 44 21.665 23.762 -2.123 1.00 0.00 C ATOM 657 C SER A 44 22.676 24.761 -2.680 1.00 0.00 C ATOM 658 O SER A 44 23.773 24.915 -2.144 1.00 0.00 O ATOM 659 CB SER A 44 20.578 24.502 -1.341 1.00 0.00 C ATOM 660 OG SER A 44 21.123 25.169 -0.216 1.00 0.00 O ATOM 0 H SER A 44 22.434 23.070 -0.299 1.00 0.00 H new ATOM 0 HA SER A 44 21.205 23.232 -2.957 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.085 25.224 -1.992 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.816 23.795 -1.014 1.00 0.00 H new ATOM 0 HG SER A 44 20.408 25.635 0.266 1.00 0.00 H new ATOM 666 N SER A 45 22.297 25.437 -3.760 1.00 0.00 N ATOM 667 CA SER A 45 23.170 26.418 -4.393 1.00 0.00 C ATOM 668 C SER A 45 22.439 27.741 -4.602 1.00 0.00 C ATOM 669 O SER A 45 21.924 28.014 -5.685 1.00 0.00 O ATOM 670 CB SER A 45 23.681 25.888 -5.733 1.00 0.00 C ATOM 671 OG SER A 45 24.808 25.047 -5.553 1.00 0.00 O ATOM 0 H SER A 45 21.391 25.323 -4.215 1.00 0.00 H new ATOM 0 HA SER A 45 24.019 26.592 -3.732 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.887 25.335 -6.235 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.947 26.724 -6.381 1.00 0.00 H new ATOM 0 HG SER A 45 25.115 24.720 -6.424 1.00 0.00 H new ATOM 677 N GLY A 46 22.398 28.559 -3.554 1.00 0.00 N ATOM 678 CA GLY A 46 21.728 29.844 -3.642 1.00 0.00 C ATOM 679 C GLY A 46 20.838 30.117 -2.446 1.00 0.00 C ATOM 680 O GLY A 46 21.347 30.214 -1.331 1.00 0.00 O ATOM 0 H GLY A 46 22.816 28.355 -2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.474 30.634 -3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.129 29.876 -4.552 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.025 3.567 -4.713 1.00 0.00 ZN