USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 291 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 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0.279 K(o=0.28,f=-0.23) USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 6 SER OG : rot 60:sc= 0.413 USER MOD Single : A 7 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 TYR OH : rot 165:sc= 0.268 USER MOD Single : A 11 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.087) USER MOD Single : A 14 ASN : amide:sc= -1.28 X(o=-1.3,f=-1.2) USER MOD Single : A 20 SER OG : rot -24:sc= 0.11 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 29 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.11) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.607 -4.482 -2.646 1.00 0.00 N ATOM 2 CA GLY A 1 -28.934 -4.140 -3.893 1.00 0.00 C ATOM 3 C GLY A 1 -27.709 -4.984 -4.086 1.00 0.00 C ATOM 4 O GLY A 1 -27.804 -6.188 -4.344 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.452 -3.886 -2.533 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.890 -5.483 -2.667 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.961 -4.322 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.616 -4.284 -4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.657 -3.086 -3.885 1.00 0.00 H new ATOM 10 N LYS A 2 -26.570 -4.380 -3.941 1.00 0.00 N ATOM 11 CA LYS A 2 -25.311 -5.068 -4.067 1.00 0.00 C ATOM 12 C LYS A 2 -24.579 -5.019 -2.758 1.00 0.00 C ATOM 13 O LYS A 2 -24.675 -4.020 -2.024 1.00 0.00 O ATOM 14 CB LYS A 2 -24.453 -4.418 -5.155 1.00 0.00 C ATOM 15 CG LYS A 2 -24.969 -4.612 -6.564 1.00 0.00 C ATOM 16 CD LYS A 2 -24.885 -6.067 -6.985 1.00 0.00 C ATOM 17 CE LYS A 2 -25.358 -6.253 -8.401 1.00 0.00 C ATOM 18 NZ LYS A 2 -25.237 -7.652 -8.839 1.00 0.00 N ATOM 0 H LYS A 2 -26.481 -3.386 -3.730 1.00 0.00 H new ATOM 0 HA LYS A 2 -25.504 -6.105 -4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -24.381 -3.349 -4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -23.443 -4.823 -5.093 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -26.003 -4.272 -6.625 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.390 -3.997 -7.254 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.856 -6.416 -6.894 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -25.489 -6.678 -6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -26.398 -5.936 -8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.777 -5.613 -9.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.573 -7.739 -9.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -24.241 -7.947 -8.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -25.811 -8.260 -8.221 1.00 0.00 H new ATOM 32 N GLN A 3 -23.882 -6.087 -2.430 1.00 0.00 N ATOM 33 CA GLN A 3 -23.074 -6.081 -1.245 1.00 0.00 C ATOM 34 C GLN A 3 -21.849 -5.234 -1.495 1.00 0.00 C ATOM 35 O GLN A 3 -21.297 -5.227 -2.613 1.00 0.00 O ATOM 36 CB GLN A 3 -22.748 -7.517 -0.718 1.00 0.00 C ATOM 37 CG GLN A 3 -22.059 -8.492 -1.696 1.00 0.00 C ATOM 38 CD GLN A 3 -20.587 -8.197 -2.002 1.00 0.00 C ATOM 39 OE1 GLN A 3 -20.112 -8.470 -3.106 1.00 0.00 O ATOM 40 NE2 GLN A 3 -19.839 -7.719 -1.030 1.00 0.00 N ATOM 0 H GLN A 3 -23.863 -6.956 -2.964 1.00 0.00 H new ATOM 0 HA GLN A 3 -23.642 -5.631 -0.430 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -22.112 -7.417 0.162 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -23.680 -7.974 -0.387 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -22.131 -9.500 -1.287 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -22.614 -8.489 -2.634 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -20.257 -7.501 -0.125 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -18.842 -7.567 -1.182 1.00 0.00 H new ATOM 49 N GLN A 4 -21.464 -4.490 -0.516 1.00 0.00 N ATOM 50 CA GLN A 4 -20.352 -3.604 -0.640 1.00 0.00 C ATOM 51 C GLN A 4 -19.229 -4.112 0.220 1.00 0.00 C ATOM 52 O GLN A 4 -19.468 -4.594 1.332 1.00 0.00 O ATOM 53 CB GLN A 4 -20.776 -2.182 -0.267 1.00 0.00 C ATOM 54 CG GLN A 4 -21.881 -1.645 -1.183 1.00 0.00 C ATOM 55 CD GLN A 4 -22.374 -0.251 -0.828 1.00 0.00 C ATOM 56 OE1 GLN A 4 -22.386 0.088 0.437 1.00 0.00 O flip ATOM 57 NE2 GLN A 4 -22.779 0.509 -1.711 1.00 0.00 N flip ATOM 0 H GLN A 4 -21.913 -4.477 0.400 1.00 0.00 H new ATOM 0 HA GLN A 4 -19.999 -3.570 -1.671 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -21.125 -2.168 0.766 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -19.910 -1.522 -0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -21.512 -1.636 -2.209 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -22.726 -2.333 -1.154 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -22.756 0.215 -2.687 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -23.137 1.432 -1.465 1.00 0.00 H new ATOM 66 N GLU A 5 -18.015 -4.013 -0.281 1.00 0.00 N ATOM 67 CA GLU A 5 -16.839 -4.570 0.395 1.00 0.00 C ATOM 68 C GLU A 5 -16.625 -3.937 1.761 1.00 0.00 C ATOM 69 O GLU A 5 -16.043 -4.557 2.656 1.00 0.00 O ATOM 70 CB GLU A 5 -15.597 -4.428 -0.481 1.00 0.00 C ATOM 71 CG GLU A 5 -15.743 -5.071 -1.854 1.00 0.00 C ATOM 72 CD GLU A 5 -16.023 -6.554 -1.775 1.00 0.00 C ATOM 73 OE1 GLU A 5 -17.207 -6.959 -1.681 1.00 0.00 O ATOM 74 OE2 GLU A 5 -15.068 -7.351 -1.816 1.00 0.00 O ATOM 0 H GLU A 5 -17.806 -3.548 -1.164 1.00 0.00 H new ATOM 0 HA GLU A 5 -17.021 -5.632 0.558 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.371 -3.369 -0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.747 -4.877 0.033 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.551 -4.581 -2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.830 -4.907 -2.427 1.00 0.00 H new ATOM 81 N SER A 6 -17.102 -2.688 1.904 1.00 0.00 N ATOM 82 CA SER A 6 -17.101 -1.915 3.156 1.00 0.00 C ATOM 83 C SER A 6 -15.688 -1.427 3.537 1.00 0.00 C ATOM 84 O SER A 6 -15.491 -0.252 3.888 1.00 0.00 O ATOM 85 CB SER A 6 -17.789 -2.707 4.279 1.00 0.00 C ATOM 86 OG SER A 6 -19.058 -3.181 3.818 1.00 0.00 O ATOM 0 H SER A 6 -17.512 -2.173 1.125 1.00 0.00 H new ATOM 0 HA SER A 6 -17.686 -1.009 2.997 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.163 -3.546 4.583 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.922 -2.074 5.157 1.00 0.00 H new ATOM 0 HG SER A 6 -18.927 -3.760 3.039 1.00 0.00 H new ATOM 92 N SER A 7 -14.735 -2.309 3.469 1.00 0.00 N ATOM 93 CA SER A 7 -13.369 -1.974 3.654 1.00 0.00 C ATOM 94 C SER A 7 -12.705 -1.954 2.282 1.00 0.00 C ATOM 95 O SER A 7 -12.638 -2.980 1.602 1.00 0.00 O ATOM 96 CB SER A 7 -12.694 -3.000 4.559 1.00 0.00 C ATOM 97 OG SER A 7 -13.321 -3.051 5.839 1.00 0.00 O ATOM 0 H SER A 7 -14.897 -3.298 3.279 1.00 0.00 H new ATOM 0 HA SER A 7 -13.277 -0.998 4.130 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.735 -3.984 4.092 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.640 -2.747 4.677 1.00 0.00 H new ATOM 0 HG SER A 7 -12.870 -3.718 6.398 1.00 0.00 H new ATOM 103 N GLN A 8 -12.239 -0.791 1.870 1.00 0.00 N ATOM 104 CA GLN A 8 -11.592 -0.615 0.562 1.00 0.00 C ATOM 105 C GLN A 8 -10.112 -0.981 0.630 1.00 0.00 C ATOM 106 O GLN A 8 -9.339 -0.655 -0.265 1.00 0.00 O ATOM 107 CB GLN A 8 -11.744 0.836 0.085 1.00 0.00 C ATOM 108 CG GLN A 8 -13.174 1.252 -0.212 1.00 0.00 C ATOM 109 CD GLN A 8 -13.290 2.719 -0.592 1.00 0.00 C ATOM 110 OE1 GLN A 8 -13.479 3.585 0.264 1.00 0.00 O ATOM 111 NE2 GLN A 8 -13.200 3.012 -1.859 1.00 0.00 N ATOM 0 H GLN A 8 -12.293 0.064 2.424 1.00 0.00 H new ATOM 0 HA GLN A 8 -12.082 -1.282 -0.148 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.336 1.501 0.846 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.144 0.975 -0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.566 0.638 -1.023 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.794 1.057 0.663 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.043 2.272 -2.544 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.286 3.981 -2.166 1.00 0.00 H new ATOM 120 N TYR A 9 -9.746 -1.681 1.669 1.00 0.00 N ATOM 121 CA TYR A 9 -8.379 -2.054 1.926 1.00 0.00 C ATOM 122 C TYR A 9 -8.089 -3.400 1.306 1.00 0.00 C ATOM 123 O TYR A 9 -8.927 -4.296 1.342 1.00 0.00 O ATOM 124 CB TYR A 9 -8.112 -2.141 3.442 1.00 0.00 C ATOM 125 CG TYR A 9 -8.273 -0.858 4.256 1.00 0.00 C ATOM 126 CD1 TYR A 9 -9.502 -0.220 4.400 1.00 0.00 C ATOM 127 CD2 TYR A 9 -7.179 -0.306 4.904 1.00 0.00 C ATOM 128 CE1 TYR A 9 -9.619 0.933 5.158 1.00 0.00 C ATOM 129 CE2 TYR A 9 -7.286 0.838 5.658 1.00 0.00 C ATOM 130 CZ TYR A 9 -8.502 1.455 5.784 1.00 0.00 C ATOM 131 OH TYR A 9 -8.608 2.608 6.540 1.00 0.00 O ATOM 0 H TYR A 9 -10.401 -2.015 2.375 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.733 -1.292 1.490 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.782 -2.892 3.860 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.095 -2.506 3.585 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.375 -0.630 3.914 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.217 -0.788 4.814 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -10.577 1.422 5.260 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.416 1.248 6.149 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.808 2.709 7.096 1.00 0.00 H new ATOM 141 N ILE A 10 -6.929 -3.532 0.729 1.00 0.00 N ATOM 142 CA ILE A 10 -6.481 -4.790 0.188 1.00 0.00 C ATOM 143 C ILE A 10 -5.083 -5.009 0.701 1.00 0.00 C ATOM 144 O ILE A 10 -4.474 -4.083 1.261 1.00 0.00 O ATOM 145 CB ILE A 10 -6.508 -4.914 -1.397 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.327 -4.190 -2.111 1.00 0.00 C ATOM 147 CG2 ILE A 10 -7.843 -4.457 -1.972 1.00 0.00 C ATOM 148 CD1 ILE A 10 -5.245 -2.706 -1.899 1.00 0.00 C ATOM 0 H ILE A 10 -6.262 -2.768 0.618 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.187 -5.553 0.517 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.380 -5.977 -1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.393 -4.638 -1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.403 -4.381 -3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.825 -4.556 -3.057 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.645 -5.073 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.016 -3.414 -1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.387 -2.308 -2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.157 -2.235 -2.266 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.131 -2.496 -0.835 1.00 0.00 H new ATOM 160 N HIS A 11 -4.587 -6.186 0.570 1.00 0.00 N ATOM 161 CA HIS A 11 -3.264 -6.474 1.045 1.00 0.00 C ATOM 162 C HIS A 11 -2.220 -5.775 0.163 1.00 0.00 C ATOM 163 O HIS A 11 -2.208 -5.927 -1.060 1.00 0.00 O ATOM 164 CB HIS A 11 -2.981 -8.003 1.124 1.00 0.00 C ATOM 165 CG HIS A 11 -2.725 -8.679 -0.198 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.461 -9.001 -0.623 1.00 0.00 N ATOM 167 CD2 HIS A 11 -3.562 -9.063 -1.190 1.00 0.00 C ATOM 168 CE1 HIS A 11 -1.524 -9.548 -1.813 1.00 0.00 C ATOM 169 NE2 HIS A 11 -2.785 -9.600 -2.183 1.00 0.00 N ATOM 0 H HIS A 11 -5.071 -6.973 0.138 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.192 -6.086 2.061 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.117 -8.163 1.769 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.831 -8.489 1.603 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.638 -8.965 -1.198 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.682 -9.897 -2.392 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.129 -9.978 -3.066 1.00 0.00 H new ATOM 178 N CYS A 12 -1.415 -4.980 0.768 1.00 0.00 N ATOM 179 CA CYS A 12 -0.312 -4.393 0.105 1.00 0.00 C ATOM 180 C CYS A 12 0.690 -5.474 -0.113 1.00 0.00 C ATOM 181 O CYS A 12 1.052 -6.159 0.803 1.00 0.00 O ATOM 182 CB CYS A 12 0.314 -3.319 0.968 1.00 0.00 C ATOM 183 SG CYS A 12 1.803 -2.563 0.235 1.00 0.00 S ATOM 0 H CYS A 12 -1.506 -4.716 1.749 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.634 -3.940 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.424 -2.539 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.574 -3.749 1.935 1.00 0.00 H new ATOM 188 N GLU A 13 1.153 -5.599 -1.293 1.00 0.00 N ATOM 189 CA GLU A 13 2.093 -6.652 -1.645 1.00 0.00 C ATOM 190 C GLU A 13 3.494 -6.245 -1.240 1.00 0.00 C ATOM 191 O GLU A 13 4.423 -7.039 -1.257 1.00 0.00 O ATOM 192 CB GLU A 13 2.070 -6.858 -3.141 1.00 0.00 C ATOM 193 CG GLU A 13 0.688 -7.042 -3.714 1.00 0.00 C ATOM 194 CD GLU A 13 0.730 -7.131 -5.199 1.00 0.00 C ATOM 195 OE1 GLU A 13 1.066 -6.123 -5.854 1.00 0.00 O ATOM 196 OE2 GLU A 13 0.478 -8.222 -5.743 1.00 0.00 O ATOM 0 H GLU A 13 0.906 -4.983 -2.067 1.00 0.00 H new ATOM 0 HA GLU A 13 1.810 -7.570 -1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.541 -6.001 -3.623 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.673 -7.732 -3.386 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.239 -7.947 -3.305 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.053 -6.208 -3.415 1.00 0.00 H new ATOM 203 N ASN A 14 3.619 -5.008 -0.853 1.00 0.00 N ATOM 204 CA ASN A 14 4.902 -4.412 -0.579 1.00 0.00 C ATOM 205 C ASN A 14 5.233 -4.328 0.912 1.00 0.00 C ATOM 206 O ASN A 14 6.357 -3.995 1.287 1.00 0.00 O ATOM 207 CB ASN A 14 5.009 -3.076 -1.311 1.00 0.00 C ATOM 208 CG ASN A 14 5.305 -3.271 -2.798 1.00 0.00 C ATOM 209 OD1 ASN A 14 6.464 -3.308 -3.218 1.00 0.00 O ATOM 210 ND2 ASN A 14 4.274 -3.406 -3.608 1.00 0.00 N ATOM 0 H ASN A 14 2.829 -4.377 -0.717 1.00 0.00 H new ATOM 0 HA ASN A 14 5.675 -5.073 -0.970 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.078 -2.521 -1.194 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.797 -2.475 -0.858 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.425 -3.545 -4.607 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.325 -3.372 -3.236 1.00 0.00 H new ATOM 217 N CYS A 15 4.254 -4.606 1.753 1.00 0.00 N ATOM 218 CA CYS A 15 4.500 -4.753 3.200 1.00 0.00 C ATOM 219 C CYS A 15 3.522 -5.751 3.822 1.00 0.00 C ATOM 220 O CYS A 15 3.503 -5.943 5.038 1.00 0.00 O ATOM 221 CB CYS A 15 4.458 -3.403 3.958 1.00 0.00 C ATOM 222 SG CYS A 15 2.889 -2.485 3.846 1.00 0.00 S ATOM 0 H CYS A 15 3.282 -4.736 1.474 1.00 0.00 H new ATOM 0 HA CYS A 15 5.513 -5.141 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.674 -3.591 5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.258 -2.768 3.577 1.00 0.00 H new ATOM 227 N GLY A 16 2.722 -6.402 2.964 1.00 0.00 N ATOM 228 CA GLY A 16 1.726 -7.373 3.415 1.00 0.00 C ATOM 229 C GLY A 16 0.687 -6.756 4.315 1.00 0.00 C ATOM 230 O GLY A 16 0.206 -7.392 5.254 1.00 0.00 O ATOM 0 H GLY A 16 2.749 -6.270 1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.235 -7.815 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.227 -8.183 3.945 1.00 0.00 H new ATOM 234 N ARG A 17 0.312 -5.535 4.022 1.00 0.00 N ATOM 235 CA ARG A 17 -0.547 -4.801 4.927 1.00 0.00 C ATOM 236 C ARG A 17 -1.860 -4.388 4.284 1.00 0.00 C ATOM 237 O ARG A 17 -1.880 -3.961 3.152 1.00 0.00 O ATOM 238 CB ARG A 17 0.205 -3.590 5.513 1.00 0.00 C ATOM 239 CG ARG A 17 -0.617 -2.719 6.448 1.00 0.00 C ATOM 240 CD ARG A 17 -1.013 -3.477 7.705 1.00 0.00 C ATOM 241 NE ARG A 17 -1.867 -2.694 8.607 1.00 0.00 N ATOM 242 CZ ARG A 17 -1.990 -2.932 9.920 1.00 0.00 C ATOM 243 NH1 ARG A 17 -1.180 -3.807 10.516 1.00 0.00 N ATOM 244 NH2 ARG A 17 -2.878 -2.258 10.645 1.00 0.00 N ATOM 0 H ARG A 17 0.582 -5.031 3.177 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.812 -5.473 5.743 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.081 -3.951 6.052 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.568 -2.973 4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.044 -1.833 6.721 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.513 -2.373 5.932 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.536 -4.390 7.421 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.112 -3.779 8.239 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.400 -1.921 8.209 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.468 -4.294 9.973 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.273 -3.989 11.515 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.470 -1.555 10.202 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.967 -2.444 11.644 1.00 0.00 H new ATOM 258 N ASP A 18 -2.924 -4.557 5.025 1.00 0.00 N ATOM 259 CA ASP A 18 -4.282 -4.152 4.680 1.00 0.00 C ATOM 260 C ASP A 18 -4.329 -2.640 4.531 1.00 0.00 C ATOM 261 O ASP A 18 -4.294 -1.905 5.519 1.00 0.00 O ATOM 262 CB ASP A 18 -5.163 -4.555 5.837 1.00 0.00 C ATOM 263 CG ASP A 18 -6.628 -4.262 5.673 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.313 -5.000 4.918 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.144 -3.363 6.360 1.00 0.00 O ATOM 0 H ASP A 18 -2.874 -5.006 5.940 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.608 -4.615 3.748 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.042 -5.625 6.007 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.808 -4.048 6.734 1.00 0.00 H new ATOM 270 N VAL A 19 -4.284 -2.193 3.320 1.00 0.00 N ATOM 271 CA VAL A 19 -4.287 -0.767 2.995 1.00 0.00 C ATOM 272 C VAL A 19 -5.257 -0.497 1.847 1.00 0.00 C ATOM 273 O VAL A 19 -5.334 -1.284 0.918 1.00 0.00 O ATOM 274 CB VAL A 19 -2.853 -0.281 2.607 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.838 1.211 2.272 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.884 -0.573 3.738 1.00 0.00 C ATOM 0 H VAL A 19 -4.243 -2.800 2.502 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.609 -0.214 3.877 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.543 -0.825 1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.825 1.514 2.007 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.506 1.402 1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.173 1.782 3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.887 -0.231 3.460 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.208 -0.052 4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.860 -1.646 3.929 1.00 0.00 H new ATOM 286 N SER A 20 -6.034 0.585 1.961 1.00 0.00 N ATOM 287 CA SER A 20 -6.999 1.000 0.956 1.00 0.00 C ATOM 288 C SER A 20 -6.408 1.021 -0.437 1.00 0.00 C ATOM 289 O SER A 20 -5.344 1.576 -0.650 1.00 0.00 O ATOM 290 CB SER A 20 -7.493 2.379 1.313 1.00 0.00 C ATOM 291 OG SER A 20 -8.040 2.384 2.609 1.00 0.00 O ATOM 0 H SER A 20 -6.004 1.203 2.772 1.00 0.00 H new ATOM 0 HA SER A 20 -7.815 0.278 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.671 3.093 1.256 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.245 2.700 0.593 1.00 0.00 H new ATOM 0 HG SER A 20 -8.332 1.479 2.844 1.00 0.00 H new ATOM 297 N ALA A 21 -7.126 0.433 -1.382 1.00 0.00 N ATOM 298 CA ALA A 21 -6.726 0.385 -2.793 1.00 0.00 C ATOM 299 C ALA A 21 -6.554 1.789 -3.343 1.00 0.00 C ATOM 300 O ALA A 21 -5.711 2.050 -4.198 1.00 0.00 O ATOM 301 CB ALA A 21 -7.781 -0.364 -3.597 1.00 0.00 C ATOM 0 H ALA A 21 -8.015 -0.032 -1.195 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.772 -0.137 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.483 -0.399 -4.645 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.878 -1.380 -3.213 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.738 0.150 -3.509 1.00 0.00 H new ATOM 307 N ASN A 22 -7.322 2.695 -2.785 1.00 0.00 N ATOM 308 CA ASN A 22 -7.301 4.105 -3.200 1.00 0.00 C ATOM 309 C ASN A 22 -6.073 4.810 -2.613 1.00 0.00 C ATOM 310 O ASN A 22 -5.550 5.771 -3.164 1.00 0.00 O ATOM 311 CB ASN A 22 -8.587 4.816 -2.728 1.00 0.00 C ATOM 312 CG ASN A 22 -8.680 6.274 -3.181 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.189 6.650 -4.245 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.307 7.102 -2.389 1.00 0.00 N ATOM 0 H ASN A 22 -7.981 2.492 -2.033 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.249 4.148 -4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.453 4.271 -3.104 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.635 4.778 -1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.398 8.085 -2.647 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.705 6.766 -1.512 1.00 0.00 H new ATOM 321 N ARG A 23 -5.585 4.275 -1.527 1.00 0.00 N ATOM 322 CA ARG A 23 -4.504 4.880 -0.779 1.00 0.00 C ATOM 323 C ARG A 23 -3.190 4.194 -1.114 1.00 0.00 C ATOM 324 O ARG A 23 -2.117 4.738 -0.874 1.00 0.00 O ATOM 325 CB ARG A 23 -4.823 4.697 0.688 1.00 0.00 C ATOM 326 CG ARG A 23 -4.068 5.590 1.640 1.00 0.00 C ATOM 327 CD ARG A 23 -4.613 5.399 3.036 1.00 0.00 C ATOM 328 NE ARG A 23 -6.070 5.650 3.090 1.00 0.00 N ATOM 329 CZ ARG A 23 -6.950 5.071 3.934 1.00 0.00 C ATOM 330 NH1 ARG A 23 -6.536 4.262 4.910 1.00 0.00 N ATOM 331 NH2 ARG A 23 -8.246 5.327 3.804 1.00 0.00 N ATOM 0 H ARG A 23 -5.926 3.400 -1.129 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.404 5.937 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.890 4.864 0.832 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.624 3.660 0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.005 5.351 1.616 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.168 6.632 1.337 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.405 4.383 3.373 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.101 6.073 3.723 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.446 6.326 2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.541 4.072 5.028 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.215 3.833 5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.570 5.957 3.070 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.918 4.894 4.438 1.00 0.00 H new ATOM 345 N LEU A 24 -3.307 3.014 -1.723 1.00 0.00 N ATOM 346 CA LEU A 24 -2.193 2.118 -2.022 1.00 0.00 C ATOM 347 C LEU A 24 -1.137 2.813 -2.875 1.00 0.00 C ATOM 348 O LEU A 24 0.027 2.621 -2.656 1.00 0.00 O ATOM 349 CB LEU A 24 -2.731 0.846 -2.727 1.00 0.00 C ATOM 350 CG LEU A 24 -1.949 -0.493 -2.544 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.540 -0.462 -3.123 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.929 -0.919 -1.085 1.00 0.00 C ATOM 0 H LEU A 24 -4.207 2.645 -2.031 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.711 1.831 -1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.753 0.683 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.784 1.056 -3.795 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.495 -1.239 -3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.058 -1.426 -2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.591 -0.259 -4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.038 0.321 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.378 -1.854 -0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.444 -0.147 -0.487 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.951 -1.061 -0.733 1.00 0.00 H new ATOM 364 N ALA A 25 -1.571 3.640 -3.800 1.00 0.00 N ATOM 365 CA ALA A 25 -0.665 4.364 -4.705 1.00 0.00 C ATOM 366 C ALA A 25 0.375 5.217 -3.943 1.00 0.00 C ATOM 367 O ALA A 25 1.602 4.932 -3.992 1.00 0.00 O ATOM 368 CB ALA A 25 -1.463 5.225 -5.668 1.00 0.00 C ATOM 0 H ALA A 25 -2.559 3.839 -3.957 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.107 3.617 -5.270 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.781 5.756 -6.332 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.126 4.592 -6.258 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.056 5.946 -5.106 1.00 0.00 H new ATOM 374 N ALA A 26 -0.099 6.219 -3.199 1.00 0.00 N ATOM 375 CA ALA A 26 0.797 7.103 -2.449 1.00 0.00 C ATOM 376 C ALA A 26 1.473 6.317 -1.346 1.00 0.00 C ATOM 377 O ALA A 26 2.675 6.523 -1.027 1.00 0.00 O ATOM 378 CB ALA A 26 0.041 8.289 -1.881 1.00 0.00 C ATOM 0 H ALA A 26 -1.090 6.438 -3.100 1.00 0.00 H new ATOM 0 HA ALA A 26 1.557 7.493 -3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.730 8.929 -1.329 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.409 8.857 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.741 7.934 -1.210 1.00 0.00 H new ATOM 384 N HIS A 27 0.717 5.365 -0.799 1.00 0.00 N ATOM 385 CA HIS A 27 1.236 4.458 0.189 1.00 0.00 C ATOM 386 C HIS A 27 2.442 3.746 -0.369 1.00 0.00 C ATOM 387 O HIS A 27 3.427 3.635 0.295 1.00 0.00 O ATOM 388 CB HIS A 27 0.174 3.423 0.646 1.00 0.00 C ATOM 389 CG HIS A 27 0.750 2.297 1.452 1.00 0.00 C ATOM 390 ND1 HIS A 27 1.136 2.407 2.764 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.137 1.093 1.050 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.758 1.308 3.127 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.786 0.486 2.076 1.00 0.00 N ATOM 0 H HIS A 27 -0.264 5.213 -1.035 1.00 0.00 H new ATOM 0 HA HIS A 27 1.518 5.042 1.065 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.587 3.931 1.238 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.325 3.014 -0.232 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.967 3.215 3.363 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.965 0.668 0.072 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.173 1.106 4.103 1.00 0.00 H new ATOM 401 N LEU A 28 2.343 3.277 -1.597 1.00 0.00 N ATOM 402 CA LEU A 28 3.410 2.546 -2.223 1.00 0.00 C ATOM 403 C LEU A 28 4.566 3.423 -2.495 1.00 0.00 C ATOM 404 O LEU A 28 5.690 2.977 -2.421 1.00 0.00 O ATOM 405 CB LEU A 28 2.968 1.847 -3.494 1.00 0.00 C ATOM 406 CG LEU A 28 3.259 0.348 -3.551 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.748 0.107 -3.702 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.758 -0.325 -2.280 1.00 0.00 C ATOM 0 H LEU A 28 1.517 3.396 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 28 3.712 1.773 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.895 1.997 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.456 2.328 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 28 2.743 -0.076 -4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.941 -0.965 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.101 0.573 -4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.275 0.539 -2.851 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.968 -1.393 -2.327 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.263 0.107 -1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.683 -0.171 -2.186 1.00 0.00 H new ATOM 420 N GLN A 29 4.302 4.679 -2.784 1.00 0.00 N ATOM 421 CA GLN A 29 5.390 5.619 -2.979 1.00 0.00 C ATOM 422 C GLN A 29 6.233 5.669 -1.704 1.00 0.00 C ATOM 423 O GLN A 29 7.461 5.556 -1.748 1.00 0.00 O ATOM 424 CB GLN A 29 4.881 7.015 -3.361 1.00 0.00 C ATOM 425 CG GLN A 29 3.994 7.043 -4.607 1.00 0.00 C ATOM 426 CD GLN A 29 4.596 6.300 -5.788 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.351 6.867 -6.586 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.217 5.059 -5.953 1.00 0.00 N ATOM 0 H GLN A 29 3.365 5.069 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 29 6.004 5.278 -3.812 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.321 7.427 -2.521 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.738 7.669 -3.524 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.026 6.604 -4.366 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.812 8.079 -4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.593 4.622 -5.275 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.545 4.528 -6.760 1.00 0.00 H new ATOM 437 N ARG A 30 5.560 5.709 -0.564 1.00 0.00 N ATOM 438 CA ARG A 30 6.258 5.717 0.701 1.00 0.00 C ATOM 439 C ARG A 30 6.760 4.315 1.073 1.00 0.00 C ATOM 440 O ARG A 30 7.857 4.155 1.582 1.00 0.00 O ATOM 441 CB ARG A 30 5.372 6.287 1.789 1.00 0.00 C ATOM 442 CG ARG A 30 6.071 6.409 3.121 1.00 0.00 C ATOM 443 CD ARG A 30 5.350 7.372 4.006 1.00 0.00 C ATOM 444 NE ARG A 30 5.331 8.706 3.403 1.00 0.00 N ATOM 445 CZ ARG A 30 4.615 9.744 3.829 1.00 0.00 C ATOM 446 NH1 ARG A 30 3.904 9.666 4.949 1.00 0.00 N ATOM 447 NH2 ARG A 30 4.623 10.869 3.133 1.00 0.00 N ATOM 0 H ARG A 30 4.543 5.736 -0.494 1.00 0.00 H new ATOM 0 HA ARG A 30 7.134 6.358 0.600 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.016 7.270 1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.494 5.652 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.122 5.432 3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.097 6.744 2.970 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.330 7.027 4.173 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.836 7.414 4.981 1.00 0.00 H new ATOM 0 HE ARG A 30 5.919 8.853 2.583 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.903 8.803 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.360 10.469 5.264 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.175 10.936 2.278 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.077 11.670 3.452 1.00 0.00 H new ATOM 461 N CYS A 31 5.958 3.318 0.779 1.00 0.00 N ATOM 462 CA CYS A 31 6.250 1.912 1.070 1.00 0.00 C ATOM 463 C CYS A 31 7.489 1.444 0.309 1.00 0.00 C ATOM 464 O CYS A 31 8.225 0.581 0.778 1.00 0.00 O ATOM 465 CB CYS A 31 5.045 1.041 0.678 1.00 0.00 C ATOM 466 SG CYS A 31 5.047 -0.707 1.233 1.00 0.00 S ATOM 0 H CYS A 31 5.058 3.454 0.319 1.00 0.00 H new ATOM 0 HA CYS A 31 6.443 1.815 2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.145 1.517 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.964 1.049 -0.409 1.00 0.00 H new ATOM 471 N LEU A 32 7.708 2.013 -0.863 1.00 0.00 N ATOM 472 CA LEU A 32 8.843 1.660 -1.670 1.00 0.00 C ATOM 473 C LEU A 32 10.034 2.524 -1.237 1.00 0.00 C ATOM 474 O LEU A 32 11.128 1.998 -0.990 1.00 0.00 O ATOM 475 CB LEU A 32 8.501 1.848 -3.178 1.00 0.00 C ATOM 476 CG LEU A 32 9.346 1.058 -4.225 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.803 1.489 -4.262 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.235 -0.445 -3.987 1.00 0.00 C ATOM 0 H LEU A 32 7.105 2.726 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 32 9.106 0.611 -1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.455 1.576 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.589 2.909 -3.410 1.00 0.00 H new ATOM 0 HG LEU A 32 8.927 1.296 -5.203 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.337 0.903 -5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.863 2.546 -4.519 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.255 1.328 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.832 -0.976 -4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.601 -0.683 -2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.192 -0.751 -4.074 1.00 0.00 H new ATOM 490 N SER A 33 9.801 3.839 -1.083 1.00 0.00 N ATOM 491 CA SER A 33 10.853 4.774 -0.675 1.00 0.00 C ATOM 492 C SER A 33 11.433 4.381 0.696 1.00 0.00 C ATOM 493 O SER A 33 12.643 4.488 0.931 1.00 0.00 O ATOM 494 CB SER A 33 10.312 6.220 -0.638 1.00 0.00 C ATOM 495 OG SER A 33 11.350 7.169 -0.409 1.00 0.00 O ATOM 0 H SER A 33 8.891 4.274 -1.236 1.00 0.00 H new ATOM 0 HA SER A 33 11.654 4.724 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.815 6.446 -1.581 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.561 6.307 0.147 1.00 0.00 H new ATOM 0 HG SER A 33 10.970 8.072 -0.394 1.00 0.00 H new ATOM 501 N ARG A 34 10.580 3.913 1.578 1.00 0.00 N ATOM 502 CA ARG A 34 10.988 3.484 2.897 1.00 0.00 C ATOM 503 C ARG A 34 11.020 1.965 2.992 1.00 0.00 C ATOM 504 O ARG A 34 11.108 1.401 4.077 1.00 0.00 O ATOM 505 CB ARG A 34 10.071 4.082 3.956 1.00 0.00 C ATOM 506 CG ARG A 34 10.201 5.589 4.083 1.00 0.00 C ATOM 507 CD ARG A 34 9.170 6.168 5.026 1.00 0.00 C ATOM 508 NE ARG A 34 9.202 5.571 6.364 1.00 0.00 N ATOM 509 CZ ARG A 34 8.578 6.071 7.436 1.00 0.00 C ATOM 510 NH1 ARG A 34 8.142 7.334 7.432 1.00 0.00 N ATOM 511 NH2 ARG A 34 8.468 5.336 8.535 1.00 0.00 N ATOM 0 H ARG A 34 9.580 3.819 1.401 1.00 0.00 H new ATOM 0 HA ARG A 34 12.000 3.846 3.078 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.038 3.833 3.714 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.293 3.623 4.919 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.200 5.838 4.441 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.091 6.047 3.100 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.331 7.243 5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.178 6.028 4.598 1.00 0.00 H new ATOM 0 HE ARG A 34 9.739 4.712 6.486 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.285 7.920 6.610 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.666 7.712 8.251 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.858 4.394 8.560 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.993 5.713 9.355 1.00 0.00 H new ATOM 525 N GLY A 35 10.958 1.314 1.859 1.00 0.00 N ATOM 526 CA GLY A 35 11.066 -0.124 1.833 1.00 0.00 C ATOM 527 C GLY A 35 12.510 -0.502 1.742 1.00 0.00 C ATOM 528 O GLY A 35 13.039 -1.237 2.584 1.00 0.00 O ATOM 0 H GLY A 35 10.834 1.753 0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.621 -0.551 2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.517 -0.528 0.982 1.00 0.00 H new ATOM 532 N ALA A 36 13.159 0.027 0.739 1.00 0.00 N ATOM 533 CA ALA A 36 14.573 -0.146 0.578 1.00 0.00 C ATOM 534 C ALA A 36 15.235 1.080 1.163 1.00 0.00 C ATOM 535 O ALA A 36 15.154 2.167 0.597 1.00 0.00 O ATOM 536 CB ALA A 36 14.932 -0.323 -0.888 1.00 0.00 C ATOM 0 H ALA A 36 12.719 0.590 0.011 1.00 0.00 H new ATOM 0 HA ALA A 36 14.917 -1.044 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.010 -0.452 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.424 -1.202 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.620 0.559 -1.448 1.00 0.00 H new ATOM 542 N ARG A 37 15.827 0.923 2.309 1.00 0.00 N ATOM 543 CA ARG A 37 16.398 2.034 3.029 1.00 0.00 C ATOM 544 C ARG A 37 17.884 1.871 3.187 1.00 0.00 C ATOM 545 O ARG A 37 18.437 0.798 2.934 1.00 0.00 O ATOM 546 CB ARG A 37 15.769 2.152 4.414 1.00 0.00 C ATOM 547 CG ARG A 37 14.302 2.517 4.425 1.00 0.00 C ATOM 548 CD ARG A 37 13.742 2.413 5.831 1.00 0.00 C ATOM 549 NE ARG A 37 13.854 1.039 6.337 1.00 0.00 N ATOM 550 CZ ARG A 37 13.744 0.661 7.610 1.00 0.00 C ATOM 551 NH1 ARG A 37 13.488 1.554 8.555 1.00 0.00 N ATOM 552 NH2 ARG A 37 13.893 -0.625 7.927 1.00 0.00 N ATOM 0 H ARG A 37 15.931 0.022 2.776 1.00 0.00 H new ATOM 0 HA ARG A 37 16.195 2.936 2.451 1.00 0.00 H new ATOM 0 HB2 ARG A 37 15.895 1.203 4.935 1.00 0.00 H new ATOM 0 HB3 ARG A 37 16.318 2.903 4.982 1.00 0.00 H new ATOM 0 HG2 ARG A 37 14.170 3.531 4.048 1.00 0.00 H new ATOM 0 HG3 ARG A 37 13.751 1.855 3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 37 14.278 3.094 6.492 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.697 2.723 5.835 1.00 0.00 H new ATOM 0 HE ARG A 37 14.033 0.306 5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 37 13.374 2.538 8.310 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.405 1.258 9.528 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.090 -1.311 7.198 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.811 -0.924 8.899 1.00 0.00 H new ATOM 566 N ARG A 38 18.512 2.926 3.596 1.00 0.00 N ATOM 567 CA ARG A 38 19.903 2.944 3.908 1.00 0.00 C ATOM 568 C ARG A 38 20.094 3.946 5.009 1.00 0.00 C ATOM 569 O ARG A 38 20.499 3.552 6.111 1.00 0.00 O ATOM 570 CB ARG A 38 20.802 3.242 2.678 1.00 0.00 C ATOM 571 CG ARG A 38 20.525 4.553 1.973 1.00 0.00 C ATOM 572 CD ARG A 38 21.476 4.784 0.820 1.00 0.00 C ATOM 573 NE ARG A 38 21.214 6.061 0.162 1.00 0.00 N ATOM 574 CZ ARG A 38 21.914 7.187 0.372 1.00 0.00 C ATOM 575 NH1 ARG A 38 22.899 7.208 1.276 1.00 0.00 N ATOM 576 NH2 ARG A 38 21.613 8.294 -0.298 1.00 0.00 N ATOM 577 OXT ARG A 38 19.705 5.132 4.820 1.00 0.00 O ATOM 0 H ARG A 38 18.055 3.828 3.726 1.00 0.00 H new ATOM 0 HA ARG A 38 20.218 1.952 4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 38 21.843 3.235 3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 38 20.686 2.431 1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 38 19.499 4.557 1.604 1.00 0.00 H new ATOM 0 HG3 ARG A 38 20.611 5.374 2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 38 22.503 4.764 1.184 1.00 0.00 H new ATOM 0 HD3 ARG A 38 21.378 3.974 0.098 1.00 0.00 H new ATOM 0 HE ARG A 38 20.444 6.100 -0.505 1.00 0.00 H new ATOM 0 HH11 ARG A 38 23.121 6.367 1.809 1.00 0.00 H new ATOM 0 HH12 ARG A 38 23.429 8.065 1.433 1.00 0.00 H new ATOM 0 HH21 ARG A 38 20.849 8.289 -0.973 1.00 0.00 H new ATOM 0 HH22 ARG A 38 22.146 9.149 -0.137 1.00 0.00 H new TER 591 ARG A 38 HETATM 592 ZN ZN A 101 2.856 -1.275 1.870 1.00 0.00 ZN