USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 292 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 31:sc= 0.203 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -59:sc= 0.809 USER MOD Single : A 6 SER OG : rot 71:sc= 0.336 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -1.61! C(o=-1.6!,f=-1.6!) USER MOD Single : A 11 HIS : no HD1:sc= -0.203 K(o=-0.2,f=-1.4) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= -0.0244 (180deg=-0.217) USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.00159) USER MOD Single : A 18 LYS NZ :NH3+ -141:sc= -0.0084 (180deg=-1.31!) USER MOD Single : A 19 TYR OH : rot -143:sc= 0.503 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.316) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0271) USER MOD Single : A 32 MET CE :methyl 154:sc= -0.122 (180deg=-0.634) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.971 -1.390 -19.111 1.00 0.00 N ATOM 2 CA GLY A 1 0.009 -2.454 -18.890 1.00 0.00 C ATOM 3 C GLY A 1 -1.376 -1.927 -18.570 1.00 0.00 C ATOM 4 O GLY A 1 -1.529 -1.028 -17.743 1.00 0.00 O ATOM 0 H1 GLY A 1 1.901 -1.802 -19.326 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.660 -0.801 -19.910 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.042 -0.803 -18.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.042 -3.084 -19.778 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.352 -3.085 -18.071 1.00 0.00 H new ATOM 8 N SER A 2 -2.387 -2.485 -19.228 1.00 0.00 N ATOM 9 CA SER A 2 -3.765 -2.061 -19.014 1.00 0.00 C ATOM 10 C SER A 2 -4.742 -3.057 -19.632 1.00 0.00 C ATOM 11 O SER A 2 -4.749 -3.265 -20.845 1.00 0.00 O ATOM 12 CB SER A 2 -3.992 -0.670 -19.609 1.00 0.00 C ATOM 13 OG SER A 2 -3.573 -0.619 -20.961 1.00 0.00 O ATOM 0 H SER A 2 -2.277 -3.232 -19.914 1.00 0.00 H new ATOM 0 HA SER A 2 -3.944 -2.022 -17.940 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.049 -0.411 -19.543 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.445 0.072 -19.027 1.00 0.00 H new ATOM 0 HG SER A 2 -3.701 -1.497 -21.377 1.00 0.00 H new ATOM 19 N SER A 3 -5.566 -3.669 -18.788 1.00 0.00 N ATOM 20 CA SER A 3 -6.545 -4.646 -19.249 1.00 0.00 C ATOM 21 C SER A 3 -7.781 -3.952 -19.814 1.00 0.00 C ATOM 22 O SER A 3 -8.167 -4.182 -20.959 1.00 0.00 O ATOM 23 CB SER A 3 -6.948 -5.576 -18.103 1.00 0.00 C ATOM 24 OG SER A 3 -6.002 -6.618 -17.935 1.00 0.00 O ATOM 0 H SER A 3 -5.575 -3.506 -17.781 1.00 0.00 H new ATOM 0 HA SER A 3 -6.086 -5.236 -20.042 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.032 -5.004 -17.179 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.931 -6.002 -18.305 1.00 0.00 H new ATOM 0 HG SER A 3 -6.281 -7.197 -17.196 1.00 0.00 H new ATOM 30 N GLY A 4 -8.398 -3.100 -19.000 1.00 0.00 N ATOM 31 CA GLY A 4 -9.583 -2.385 -19.435 1.00 0.00 C ATOM 32 C GLY A 4 -10.784 -2.662 -18.552 1.00 0.00 C ATOM 33 O GLY A 4 -11.576 -3.561 -18.833 1.00 0.00 O ATOM 0 H GLY A 4 -8.098 -2.893 -18.047 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.377 -1.315 -19.438 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.818 -2.667 -20.461 1.00 0.00 H new ATOM 37 N SER A 5 -10.918 -1.888 -17.480 1.00 0.00 N ATOM 38 CA SER A 5 -12.028 -2.058 -16.549 1.00 0.00 C ATOM 39 C SER A 5 -12.198 -3.525 -16.169 1.00 0.00 C ATOM 40 O SER A 5 -13.318 -4.031 -16.089 1.00 0.00 O ATOM 41 CB SER A 5 -13.323 -1.524 -17.164 1.00 0.00 C ATOM 42 OG SER A 5 -14.403 -1.633 -16.253 1.00 0.00 O ATOM 0 H SER A 5 -10.272 -1.137 -17.234 1.00 0.00 H new ATOM 0 HA SER A 5 -11.803 -1.491 -15.646 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.190 -0.481 -17.452 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.553 -2.079 -18.074 1.00 0.00 H new ATOM 0 HG SER A 5 -14.530 -2.573 -16.008 1.00 0.00 H new ATOM 48 N SER A 6 -11.079 -4.203 -15.935 1.00 0.00 N ATOM 49 CA SER A 6 -11.103 -5.614 -15.567 1.00 0.00 C ATOM 50 C SER A 6 -10.056 -5.915 -14.500 1.00 0.00 C ATOM 51 O SER A 6 -8.854 -5.856 -14.758 1.00 0.00 O ATOM 52 CB SER A 6 -10.858 -6.488 -16.799 1.00 0.00 C ATOM 53 OG SER A 6 -11.929 -6.383 -17.721 1.00 0.00 O ATOM 0 H SER A 6 -10.145 -3.798 -15.994 1.00 0.00 H new ATOM 0 HA SER A 6 -12.088 -5.841 -15.159 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.928 -6.188 -17.282 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.738 -7.527 -16.493 1.00 0.00 H new ATOM 0 HG SER A 6 -11.912 -5.499 -18.143 1.00 0.00 H new ATOM 59 N GLY A 7 -10.522 -6.237 -13.297 1.00 0.00 N ATOM 60 CA GLY A 7 -9.613 -6.542 -12.207 1.00 0.00 C ATOM 61 C GLY A 7 -9.496 -8.031 -11.949 1.00 0.00 C ATOM 62 O GLY A 7 -10.504 -8.725 -11.812 1.00 0.00 O ATOM 0 H GLY A 7 -11.512 -6.292 -13.058 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.627 -6.138 -12.436 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.958 -6.045 -11.300 1.00 0.00 H new ATOM 66 N ILE A 8 -8.263 -8.524 -11.885 1.00 0.00 N ATOM 67 CA ILE A 8 -8.019 -9.940 -11.643 1.00 0.00 C ATOM 68 C ILE A 8 -7.230 -10.149 -10.354 1.00 0.00 C ATOM 69 O ILE A 8 -7.452 -11.118 -9.628 1.00 0.00 O ATOM 70 CB ILE A 8 -7.253 -10.587 -12.811 1.00 0.00 C ATOM 71 CG1 ILE A 8 -6.009 -9.763 -13.153 1.00 0.00 C ATOM 72 CG2 ILE A 8 -8.157 -10.721 -14.028 1.00 0.00 C ATOM 73 CD1 ILE A 8 -4.994 -10.517 -13.983 1.00 0.00 C ATOM 0 H ILE A 8 -7.418 -7.963 -11.997 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.995 -10.417 -11.551 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.933 -11.584 -12.508 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.314 -8.867 -13.693 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.536 -9.433 -12.228 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.601 -11.180 -14.845 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.015 -11.345 -13.777 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.504 -9.734 -14.334 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.140 -9.872 -14.187 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.660 -11.399 -13.437 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.450 -10.824 -14.924 1.00 0.00 H new ATOM 85 N LYS A 9 -6.309 -9.234 -10.076 1.00 0.00 N ATOM 86 CA LYS A 9 -5.488 -9.314 -8.874 1.00 0.00 C ATOM 87 C LYS A 9 -5.135 -7.922 -8.361 1.00 0.00 C ATOM 88 O LYS A 9 -4.444 -7.160 -9.037 1.00 0.00 O ATOM 89 CB LYS A 9 -4.208 -10.105 -9.157 1.00 0.00 C ATOM 90 CG LYS A 9 -4.387 -11.610 -9.054 1.00 0.00 C ATOM 91 CD LYS A 9 -4.793 -12.216 -10.386 1.00 0.00 C ATOM 92 CE LYS A 9 -3.578 -12.621 -11.207 1.00 0.00 C ATOM 93 NZ LYS A 9 -3.878 -13.760 -12.118 1.00 0.00 N ATOM 0 H LYS A 9 -6.112 -8.427 -10.668 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.064 -9.829 -8.105 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.852 -9.858 -10.157 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.434 -9.791 -8.456 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.457 -12.065 -8.715 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.145 -11.837 -8.304 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.424 -13.088 -10.213 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.390 -11.497 -10.947 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.235 -11.768 -11.793 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.763 -12.896 -10.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.025 -14.005 -12.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.181 -14.582 -11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.638 -13.489 -12.774 1.00 0.00 H new ATOM 107 N GLN A 10 -5.612 -7.598 -7.164 1.00 0.00 N ATOM 108 CA GLN A 10 -5.345 -6.297 -6.562 1.00 0.00 C ATOM 109 C GLN A 10 -4.140 -6.366 -5.630 1.00 0.00 C ATOM 110 O GLN A 10 -4.289 -6.442 -4.410 1.00 0.00 O ATOM 111 CB GLN A 10 -6.573 -5.806 -5.793 1.00 0.00 C ATOM 112 CG GLN A 10 -7.796 -5.596 -6.670 1.00 0.00 C ATOM 113 CD GLN A 10 -8.310 -6.889 -7.274 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.302 -7.064 -8.493 1.00 0.00 O ATOM 115 NE2 GLN A 10 -8.761 -7.802 -6.422 1.00 0.00 N ATOM 0 H GLN A 10 -6.185 -8.218 -6.592 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.121 -5.592 -7.363 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.815 -6.528 -5.013 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.328 -4.868 -5.295 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.588 -5.136 -6.079 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.549 -4.898 -7.470 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.749 -7.614 -5.420 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.120 -8.691 -6.770 1.00 0.00 H new ATOM 124 N HIS A 11 -2.945 -6.338 -6.212 1.00 0.00 N ATOM 125 CA HIS A 11 -1.714 -6.397 -5.433 1.00 0.00 C ATOM 126 C HIS A 11 -0.712 -5.355 -5.921 1.00 0.00 C ATOM 127 O HIS A 11 -0.568 -5.131 -7.123 1.00 0.00 O ATOM 128 CB HIS A 11 -1.097 -7.794 -5.519 1.00 0.00 C ATOM 129 CG HIS A 11 -0.554 -8.126 -6.874 1.00 0.00 C ATOM 130 ND1 HIS A 11 -1.357 -8.349 -7.973 1.00 0.00 N ATOM 131 CD2 HIS A 11 0.721 -8.271 -7.306 1.00 0.00 C ATOM 132 CE1 HIS A 11 -0.600 -8.619 -9.022 1.00 0.00 C ATOM 133 NE2 HIS A 11 0.665 -8.578 -8.644 1.00 0.00 N ATOM 0 H HIS A 11 -2.804 -6.275 -7.220 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.960 -6.180 -4.394 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.295 -7.874 -4.786 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.851 -8.533 -5.248 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.615 -8.165 -6.710 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.955 -8.836 -10.019 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.470 -8.747 -9.248 1.00 0.00 H new ATOM 141 N CYS A 12 -0.022 -4.719 -4.980 1.00 0.00 N ATOM 142 CA CYS A 12 0.966 -3.699 -5.313 1.00 0.00 C ATOM 143 C CYS A 12 2.109 -4.295 -6.129 1.00 0.00 C ATOM 144 O CYS A 12 2.192 -5.511 -6.304 1.00 0.00 O ATOM 145 CB CYS A 12 1.516 -3.057 -4.038 1.00 0.00 C ATOM 146 SG CYS A 12 2.209 -1.390 -4.284 1.00 0.00 S ATOM 0 H CYS A 12 -0.129 -4.892 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 12 0.474 -2.934 -5.914 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.717 -3.001 -3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.290 -3.703 -3.623 1.00 0.00 H new ATOM 151 N ARG A 13 2.987 -3.430 -6.625 1.00 0.00 N ATOM 152 CA ARG A 13 4.125 -3.870 -7.424 1.00 0.00 C ATOM 153 C ARG A 13 5.435 -3.650 -6.672 1.00 0.00 C ATOM 154 O ARG A 13 6.313 -4.513 -6.667 1.00 0.00 O ATOM 155 CB ARG A 13 4.159 -3.123 -8.758 1.00 0.00 C ATOM 156 CG ARG A 13 4.173 -1.610 -8.609 1.00 0.00 C ATOM 157 CD ARG A 13 3.869 -0.917 -9.928 1.00 0.00 C ATOM 158 NE ARG A 13 3.338 0.429 -9.730 1.00 0.00 N ATOM 159 CZ ARG A 13 2.666 1.098 -10.659 1.00 0.00 C ATOM 160 NH1 ARG A 13 2.442 0.549 -11.845 1.00 0.00 N ATOM 161 NH2 ARG A 13 2.215 2.320 -10.403 1.00 0.00 N ATOM 0 H ARG A 13 2.933 -2.421 -6.488 1.00 0.00 H new ATOM 0 HA ARG A 13 4.011 -4.937 -7.616 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.043 -3.433 -9.316 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.291 -3.413 -9.350 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.438 -1.310 -7.862 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.148 -1.288 -8.244 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.778 -0.863 -10.527 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.150 -1.511 -10.492 1.00 0.00 H new ATOM 0 HE ARG A 13 3.492 0.880 -8.828 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.786 -0.390 -12.046 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.925 1.066 -12.557 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.385 2.746 -9.492 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.699 2.833 -11.118 1.00 0.00 H new ATOM 175 N PHE A 14 5.559 -2.488 -6.039 1.00 0.00 N ATOM 176 CA PHE A 14 6.762 -2.153 -5.285 1.00 0.00 C ATOM 177 C PHE A 14 6.909 -3.058 -4.066 1.00 0.00 C ATOM 178 O PHE A 14 7.845 -3.854 -3.978 1.00 0.00 O ATOM 179 CB PHE A 14 6.722 -0.688 -4.846 1.00 0.00 C ATOM 180 CG PHE A 14 6.310 0.255 -5.939 1.00 0.00 C ATOM 181 CD1 PHE A 14 7.234 0.707 -6.867 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.998 0.690 -6.040 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.858 1.576 -7.874 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.616 1.559 -7.045 1.00 0.00 C ATOM 185 CZ PHE A 14 5.547 2.001 -7.964 1.00 0.00 C ATOM 0 H PHE A 14 4.842 -1.763 -6.033 1.00 0.00 H new ATOM 0 HA PHE A 14 7.623 -2.307 -5.935 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.030 -0.587 -4.010 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.708 -0.400 -4.481 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.260 0.376 -6.803 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.265 0.346 -5.325 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.589 1.922 -8.590 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.591 1.892 -7.111 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.251 2.678 -8.752 1.00 0.00 H new ATOM 195 N CYS A 15 5.979 -2.930 -3.126 1.00 0.00 N ATOM 196 CA CYS A 15 6.003 -3.735 -1.910 1.00 0.00 C ATOM 197 C CYS A 15 5.325 -5.083 -2.136 1.00 0.00 C ATOM 198 O CYS A 15 5.418 -5.985 -1.304 1.00 0.00 O ATOM 199 CB CYS A 15 5.314 -2.989 -0.766 1.00 0.00 C ATOM 200 SG CYS A 15 3.508 -2.843 -0.956 1.00 0.00 S ATOM 0 H CYS A 15 5.198 -2.276 -3.183 1.00 0.00 H new ATOM 0 HA CYS A 15 7.045 -3.913 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.530 -3.503 0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.742 -1.990 -0.688 1.00 0.00 H new ATOM 205 N LYS A 16 4.641 -5.212 -3.268 1.00 0.00 N ATOM 206 CA LYS A 16 3.947 -6.449 -3.606 1.00 0.00 C ATOM 207 C LYS A 16 3.091 -6.929 -2.438 1.00 0.00 C ATOM 208 O LYS A 16 3.199 -8.077 -2.006 1.00 0.00 O ATOM 209 CB LYS A 16 4.954 -7.534 -3.993 1.00 0.00 C ATOM 210 CG LYS A 16 5.415 -7.449 -5.438 1.00 0.00 C ATOM 211 CD LYS A 16 6.772 -8.104 -5.630 1.00 0.00 C ATOM 212 CE LYS A 16 6.650 -9.615 -5.750 1.00 0.00 C ATOM 213 NZ LYS A 16 6.034 -10.021 -7.044 1.00 0.00 N ATOM 0 H LYS A 16 4.552 -4.475 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 16 3.293 -6.249 -4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.823 -7.462 -3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.505 -8.512 -3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.682 -7.933 -6.084 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.468 -6.404 -5.743 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.247 -7.704 -6.526 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.419 -7.856 -4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.638 -10.067 -5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.048 -9.997 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.211 -11.032 -7.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.009 -9.850 -7.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.452 -9.465 -7.817 1.00 0.00 H new ATOM 227 N LYS A 17 2.238 -6.044 -1.932 1.00 0.00 N ATOM 228 CA LYS A 17 1.361 -6.377 -0.817 1.00 0.00 C ATOM 229 C LYS A 17 -0.031 -6.755 -1.313 1.00 0.00 C ATOM 230 O LYS A 17 -0.368 -6.535 -2.477 1.00 0.00 O ATOM 231 CB LYS A 17 1.265 -5.198 0.154 1.00 0.00 C ATOM 232 CG LYS A 17 2.325 -5.217 1.241 1.00 0.00 C ATOM 233 CD LYS A 17 2.315 -3.933 2.053 1.00 0.00 C ATOM 234 CE LYS A 17 1.255 -3.971 3.143 1.00 0.00 C ATOM 235 NZ LYS A 17 1.698 -4.767 4.321 1.00 0.00 N ATOM 0 H LYS A 17 2.136 -5.090 -2.278 1.00 0.00 H new ATOM 0 HA LYS A 17 1.787 -7.235 -0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.350 -4.268 -0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.279 -5.201 0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.155 -6.067 1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.308 -5.355 0.790 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.296 -3.778 2.503 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.130 -3.085 1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.022 -2.954 3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.336 -4.398 2.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.866 -5.141 4.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.294 -5.557 4.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.244 -4.160 4.965 1.00 0.00 H new ATOM 249 N LYS A 18 -0.838 -7.324 -0.423 1.00 0.00 N ATOM 250 CA LYS A 18 -2.195 -7.729 -0.769 1.00 0.00 C ATOM 251 C LYS A 18 -3.216 -6.739 -0.219 1.00 0.00 C ATOM 252 O LYS A 18 -3.082 -6.255 0.905 1.00 0.00 O ATOM 253 CB LYS A 18 -2.484 -9.131 -0.227 1.00 0.00 C ATOM 254 CG LYS A 18 -3.515 -9.896 -1.038 1.00 0.00 C ATOM 255 CD LYS A 18 -2.865 -10.692 -2.158 1.00 0.00 C ATOM 256 CE LYS A 18 -3.854 -10.993 -3.274 1.00 0.00 C ATOM 257 NZ LYS A 18 -3.963 -9.863 -4.237 1.00 0.00 N ATOM 0 H LYS A 18 -0.575 -7.515 0.544 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.278 -7.742 -1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.555 -9.701 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.832 -9.049 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.066 -10.571 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.239 -9.198 -1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.020 -10.133 -2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.469 -11.626 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.541 -11.893 -3.804 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.834 -11.200 -2.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.955 -9.750 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.633 -8.987 -3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.377 -10.062 -5.073 1.00 0.00 H new ATOM 271 N TYR A 19 -4.236 -6.443 -1.017 1.00 0.00 N ATOM 272 CA TYR A 19 -5.279 -5.510 -0.610 1.00 0.00 C ATOM 273 C TYR A 19 -6.656 -6.015 -1.029 1.00 0.00 C ATOM 274 O TYR A 19 -6.864 -6.403 -2.179 1.00 0.00 O ATOM 275 CB TYR A 19 -5.024 -4.130 -1.217 1.00 0.00 C ATOM 276 CG TYR A 19 -4.163 -3.237 -0.352 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.698 -2.580 0.750 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.816 -3.049 -0.636 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.916 -1.763 1.544 1.00 0.00 C ATOM 280 CE2 TYR A 19 -2.027 -2.235 0.153 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.581 -1.594 1.241 1.00 0.00 C ATOM 282 OH TYR A 19 -1.798 -0.782 2.028 1.00 0.00 O ATOM 0 H TYR A 19 -4.362 -6.836 -1.950 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.256 -5.431 0.477 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.544 -4.253 -2.188 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.980 -3.638 -1.394 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.743 -2.710 0.990 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.378 -3.548 -1.488 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.347 -1.260 2.397 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.981 -2.101 -0.081 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.157 -0.301 1.465 1.00 0.00 H new ATOM 292 N SER A 20 -7.594 -6.008 -0.087 1.00 0.00 N ATOM 293 CA SER A 20 -8.952 -6.468 -0.356 1.00 0.00 C ATOM 294 C SER A 20 -9.630 -5.580 -1.395 1.00 0.00 C ATOM 295 O SER A 20 -10.134 -6.065 -2.408 1.00 0.00 O ATOM 296 CB SER A 20 -9.773 -6.482 0.934 1.00 0.00 C ATOM 297 OG SER A 20 -10.972 -7.219 0.767 1.00 0.00 O ATOM 0 H SER A 20 -7.439 -5.689 0.869 1.00 0.00 H new ATOM 0 HA SER A 20 -8.894 -7.482 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.183 -6.919 1.740 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.009 -5.460 1.230 1.00 0.00 H new ATOM 0 HG SER A 20 -11.478 -7.215 1.606 1.00 0.00 H new ATOM 303 N ASP A 21 -9.639 -4.277 -1.135 1.00 0.00 N ATOM 304 CA ASP A 21 -10.255 -3.320 -2.047 1.00 0.00 C ATOM 305 C ASP A 21 -9.192 -2.535 -2.809 1.00 0.00 C ATOM 306 O ASP A 21 -8.334 -1.887 -2.209 1.00 0.00 O ATOM 307 CB ASP A 21 -11.162 -2.360 -1.277 1.00 0.00 C ATOM 308 CG ASP A 21 -12.042 -1.534 -2.194 1.00 0.00 C ATOM 309 OD1 ASP A 21 -11.540 -1.070 -3.239 1.00 0.00 O ATOM 310 OD2 ASP A 21 -13.234 -1.352 -1.866 1.00 0.00 O ATOM 0 H ASP A 21 -9.227 -3.859 -0.301 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.856 -3.876 -2.766 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.790 -2.929 -0.591 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.549 -1.694 -0.670 1.00 0.00 H new ATOM 315 N VAL A 22 -9.254 -2.597 -4.135 1.00 0.00 N ATOM 316 CA VAL A 22 -8.297 -1.891 -4.980 1.00 0.00 C ATOM 317 C VAL A 22 -8.216 -0.416 -4.604 1.00 0.00 C ATOM 318 O VAL A 22 -7.129 0.154 -4.512 1.00 0.00 O ATOM 319 CB VAL A 22 -8.668 -2.011 -6.470 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.799 -1.055 -6.817 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.451 -1.751 -7.344 1.00 0.00 C ATOM 0 H VAL A 22 -9.957 -3.129 -4.648 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.326 -2.358 -4.817 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.013 -3.027 -6.661 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.048 -1.154 -7.874 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.675 -1.294 -6.214 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.486 -0.031 -6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.731 -1.840 -8.394 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.074 -0.746 -7.153 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.675 -2.480 -7.113 1.00 0.00 H new ATOM 331 N LYS A 23 -9.375 0.198 -4.388 1.00 0.00 N ATOM 332 CA LYS A 23 -9.437 1.608 -4.021 1.00 0.00 C ATOM 333 C LYS A 23 -8.338 1.959 -3.022 1.00 0.00 C ATOM 334 O LYS A 23 -7.730 3.025 -3.104 1.00 0.00 O ATOM 335 CB LYS A 23 -10.807 1.941 -3.425 1.00 0.00 C ATOM 336 CG LYS A 23 -11.925 1.970 -4.452 1.00 0.00 C ATOM 337 CD LYS A 23 -13.284 1.769 -3.803 1.00 0.00 C ATOM 338 CE LYS A 23 -13.789 3.050 -3.158 1.00 0.00 C ATOM 339 NZ LYS A 23 -13.335 3.178 -1.746 1.00 0.00 N ATOM 0 H LYS A 23 -10.284 -0.259 -4.461 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.286 2.200 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.049 1.206 -2.658 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.753 2.911 -2.931 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.910 2.923 -4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.757 1.191 -5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.000 1.431 -4.552 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.216 0.984 -3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.438 3.908 -3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.878 3.068 -3.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.143 3.432 -1.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.935 2.273 -1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.608 3.919 -1.681 1.00 0.00 H new ATOM 353 N ASN A 24 -8.089 1.054 -2.081 1.00 0.00 N ATOM 354 CA ASN A 24 -7.062 1.268 -1.068 1.00 0.00 C ATOM 355 C ASN A 24 -5.668 1.223 -1.687 1.00 0.00 C ATOM 356 O ASN A 24 -4.788 2.002 -1.319 1.00 0.00 O ATOM 357 CB ASN A 24 -7.177 0.214 0.035 1.00 0.00 C ATOM 358 CG ASN A 24 -8.382 0.441 0.928 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.239 1.274 0.633 1.00 0.00 O ATOM 360 ND2 ASN A 24 -8.453 -0.303 2.025 1.00 0.00 N ATOM 0 H ASN A 24 -8.584 0.166 -1.999 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.215 2.256 -0.635 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.245 -0.775 -0.417 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.271 0.226 0.641 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.241 -0.196 2.663 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.719 -0.981 2.230 1.00 0.00 H new ATOM 367 N LEU A 25 -5.476 0.306 -2.629 1.00 0.00 N ATOM 368 CA LEU A 25 -4.189 0.158 -3.301 1.00 0.00 C ATOM 369 C LEU A 25 -3.750 1.476 -3.932 1.00 0.00 C ATOM 370 O LEU A 25 -2.693 2.012 -3.601 1.00 0.00 O ATOM 371 CB LEU A 25 -4.273 -0.931 -4.371 1.00 0.00 C ATOM 372 CG LEU A 25 -3.050 -1.077 -5.277 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.837 -1.515 -4.471 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.332 -2.065 -6.400 1.00 0.00 C ATOM 0 H LEU A 25 -6.194 -0.346 -2.945 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.448 -0.131 -2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.450 -1.886 -3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.142 -0.731 -4.997 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.834 -0.105 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.977 -1.614 -5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.622 -0.771 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.042 -2.475 -3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.450 -2.156 -7.035 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.575 -3.039 -5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.172 -1.709 -6.996 1.00 0.00 H new ATOM 386 N ILE A 26 -4.570 1.992 -4.841 1.00 0.00 N ATOM 387 CA ILE A 26 -4.268 3.248 -5.516 1.00 0.00 C ATOM 388 C ILE A 26 -3.746 4.289 -4.532 1.00 0.00 C ATOM 389 O ILE A 26 -2.653 4.829 -4.703 1.00 0.00 O ATOM 390 CB ILE A 26 -5.507 3.813 -6.235 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.966 2.855 -7.337 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.203 5.187 -6.814 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.960 1.819 -6.861 1.00 0.00 C ATOM 0 H ILE A 26 -5.449 1.560 -5.127 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.497 3.031 -6.255 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.314 3.916 -5.509 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.414 3.432 -8.146 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.095 2.348 -7.752 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.088 5.573 -7.319 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.919 5.866 -6.010 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.384 5.108 -7.528 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.241 1.175 -7.694 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.508 1.217 -6.073 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.848 2.318 -6.473 1.00 0.00 H new ATOM 405 N LYS A 27 -4.535 4.566 -3.499 1.00 0.00 N ATOM 406 CA LYS A 27 -4.153 5.541 -2.484 1.00 0.00 C ATOM 407 C LYS A 27 -2.850 5.134 -1.802 1.00 0.00 C ATOM 408 O LYS A 27 -1.975 5.968 -1.567 1.00 0.00 O ATOM 409 CB LYS A 27 -5.264 5.683 -1.440 1.00 0.00 C ATOM 410 CG LYS A 27 -4.858 6.503 -0.228 1.00 0.00 C ATOM 411 CD LYS A 27 -5.048 7.990 -0.472 1.00 0.00 C ATOM 412 CE LYS A 27 -4.425 8.821 0.639 1.00 0.00 C ATOM 413 NZ LYS A 27 -2.941 8.866 0.532 1.00 0.00 N ATOM 0 H LYS A 27 -5.443 4.129 -3.343 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.001 6.501 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.133 6.146 -1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.571 4.690 -1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.450 6.196 0.635 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.814 6.304 0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.600 8.263 -1.427 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.112 8.215 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.823 9.835 0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.707 8.404 1.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.561 9.522 1.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.552 7.915 0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.671 9.192 -0.418 1.00 0.00 H new ATOM 427 N HIS A 28 -2.727 3.848 -1.489 1.00 0.00 N ATOM 428 CA HIS A 28 -1.530 3.331 -0.837 1.00 0.00 C ATOM 429 C HIS A 28 -0.277 3.707 -1.623 1.00 0.00 C ATOM 430 O HIS A 28 0.626 4.356 -1.096 1.00 0.00 O ATOM 431 CB HIS A 28 -1.618 1.812 -0.691 1.00 0.00 C ATOM 432 CG HIS A 28 -0.282 1.139 -0.613 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.390 0.935 0.574 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.507 0.621 -1.584 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.534 0.322 0.330 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.629 0.120 -0.972 1.00 0.00 N ATOM 0 H HIS A 28 -3.442 3.145 -1.677 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.464 3.780 0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.188 1.574 0.207 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.172 1.405 -1.537 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.056 1.214 1.496 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.293 0.605 -2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.267 0.035 1.069 1.00 0.00 H new ATOM 444 N ILE A 29 -0.231 3.295 -2.885 1.00 0.00 N ATOM 445 CA ILE A 29 0.910 3.589 -3.743 1.00 0.00 C ATOM 446 C ILE A 29 1.447 4.992 -3.481 1.00 0.00 C ATOM 447 O ILE A 29 2.609 5.163 -3.112 1.00 0.00 O ATOM 448 CB ILE A 29 0.541 3.463 -5.233 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.445 1.989 -5.634 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.564 4.187 -6.095 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.185 1.772 -6.992 1.00 0.00 C ATOM 0 H ILE A 29 -0.971 2.757 -3.336 1.00 0.00 H new ATOM 0 HA ILE A 29 1.681 2.857 -3.505 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.432 3.927 -5.392 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.445 1.555 -5.633 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.136 1.454 -4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.289 4.089 -7.145 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.587 5.242 -5.823 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.549 3.749 -5.935 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.220 0.705 -7.210 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.197 2.176 -6.992 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.408 2.279 -7.753 1.00 0.00 H new ATOM 463 N ARG A 30 0.594 5.992 -3.673 1.00 0.00 N ATOM 464 CA ARG A 30 0.983 7.380 -3.457 1.00 0.00 C ATOM 465 C ARG A 30 1.282 7.638 -1.983 1.00 0.00 C ATOM 466 O ARG A 30 2.031 8.554 -1.642 1.00 0.00 O ATOM 467 CB ARG A 30 -0.123 8.323 -3.936 1.00 0.00 C ATOM 468 CG ARG A 30 -0.304 8.332 -5.445 1.00 0.00 C ATOM 469 CD ARG A 30 -1.078 9.557 -5.906 1.00 0.00 C ATOM 470 NE ARG A 30 -0.334 10.793 -5.674 1.00 0.00 N ATOM 471 CZ ARG A 30 -0.905 11.990 -5.594 1.00 0.00 C ATOM 472 NH1 ARG A 30 -2.219 12.112 -5.725 1.00 0.00 N ATOM 473 NH2 ARG A 30 -0.161 13.068 -5.382 1.00 0.00 N ATOM 0 H ARG A 30 -0.371 5.867 -3.978 1.00 0.00 H new ATOM 0 HA ARG A 30 1.889 7.571 -4.033 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.064 8.034 -3.467 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.103 9.335 -3.600 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.672 8.313 -5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.831 7.430 -5.755 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.305 9.464 -6.968 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.031 9.603 -5.379 1.00 0.00 H new ATOM 0 HE ARG A 30 0.679 10.734 -5.568 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.794 11.286 -5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.654 13.032 -5.663 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.850 12.978 -5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.600 13.987 -5.321 1.00 0.00 H new ATOM 487 N ASP A 31 0.693 6.824 -1.114 1.00 0.00 N ATOM 488 CA ASP A 31 0.896 6.963 0.323 1.00 0.00 C ATOM 489 C ASP A 31 2.322 6.581 0.710 1.00 0.00 C ATOM 490 O ASP A 31 3.041 7.368 1.325 1.00 0.00 O ATOM 491 CB ASP A 31 -0.103 6.093 1.088 1.00 0.00 C ATOM 492 CG ASP A 31 -0.094 6.375 2.578 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.568 7.459 2.979 1.00 0.00 O ATOM 494 OD2 ASP A 31 0.387 5.513 3.342 1.00 0.00 O ATOM 0 H ASP A 31 0.071 6.061 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 31 0.734 8.008 0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.105 6.264 0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.131 5.042 0.919 1.00 0.00 H new ATOM 499 N MET A 32 2.723 5.368 0.346 1.00 0.00 N ATOM 500 CA MET A 32 4.063 4.882 0.654 1.00 0.00 C ATOM 501 C MET A 32 4.995 5.061 -0.540 1.00 0.00 C ATOM 502 O MET A 32 6.108 5.569 -0.401 1.00 0.00 O ATOM 503 CB MET A 32 4.013 3.408 1.061 1.00 0.00 C ATOM 504 CG MET A 32 3.686 3.193 2.529 1.00 0.00 C ATOM 505 SD MET A 32 4.349 1.643 3.170 1.00 0.00 S ATOM 506 CE MET A 32 6.106 1.990 3.140 1.00 0.00 C ATOM 0 H MET A 32 2.140 4.703 -0.162 1.00 0.00 H new ATOM 0 HA MET A 32 4.452 5.468 1.486 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.267 2.897 0.453 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.975 2.946 0.840 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.086 4.023 3.111 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.604 3.203 2.661 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.610 1.381 3.890 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.506 1.756 2.154 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.272 3.045 3.358 1.00 0.00 H new ATOM 516 N HIS A 33 4.533 4.640 -1.714 1.00 0.00 N ATOM 517 CA HIS A 33 5.326 4.755 -2.933 1.00 0.00 C ATOM 518 C HIS A 33 4.933 6.000 -3.721 1.00 0.00 C ATOM 519 O HIS A 33 4.501 5.908 -4.871 1.00 0.00 O ATOM 520 CB HIS A 33 5.148 3.509 -3.801 1.00 0.00 C ATOM 521 CG HIS A 33 5.016 2.243 -3.012 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.979 1.802 -2.130 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.024 1.322 -2.976 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.587 0.664 -1.586 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.404 0.351 -2.082 1.00 0.00 N ATOM 0 H HIS A 33 3.615 4.217 -1.847 1.00 0.00 H new ATOM 0 HA HIS A 33 6.375 4.843 -2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.262 3.633 -4.423 1.00 0.00 H new ATOM 0 HB3 HIS A 33 6.001 3.421 -4.474 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.857 2.280 -1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.106 1.346 -3.544 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.140 0.088 -0.859 1.00 0.00 H new ATOM 533 N ASP A 34 5.084 7.163 -3.096 1.00 0.00 N ATOM 534 CA ASP A 34 4.745 8.427 -3.740 1.00 0.00 C ATOM 535 C ASP A 34 5.662 8.695 -4.929 1.00 0.00 C ATOM 536 O ASP A 34 6.874 8.486 -4.868 1.00 0.00 O ATOM 537 CB ASP A 34 4.841 9.577 -2.736 1.00 0.00 C ATOM 538 CG ASP A 34 6.117 9.526 -1.919 1.00 0.00 C ATOM 539 OD1 ASP A 34 7.096 8.909 -2.386 1.00 0.00 O ATOM 540 OD2 ASP A 34 6.135 10.103 -0.811 1.00 0.00 O ATOM 0 H ASP A 34 5.439 7.256 -2.144 1.00 0.00 H new ATOM 0 HA ASP A 34 3.720 8.357 -4.104 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.792 10.526 -3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.982 9.543 -2.066 1.00 0.00 H new ATOM 545 N PRO A 35 5.073 9.167 -6.037 1.00 0.00 N ATOM 546 CA PRO A 35 5.819 9.473 -7.262 1.00 0.00 C ATOM 547 C PRO A 35 6.719 10.693 -7.102 1.00 0.00 C ATOM 548 O PRO A 35 7.454 11.057 -8.020 1.00 0.00 O ATOM 549 CB PRO A 35 4.718 9.751 -8.288 1.00 0.00 C ATOM 550 CG PRO A 35 3.548 10.194 -7.478 1.00 0.00 C ATOM 551 CD PRO A 35 3.633 9.439 -6.181 1.00 0.00 C ATOM 0 HA PRO A 35 6.489 8.661 -7.545 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.023 10.521 -8.997 1.00 0.00 H new ATOM 0 HB3 PRO A 35 4.483 8.859 -8.868 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.577 11.270 -7.306 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.612 9.979 -7.994 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.250 10.028 -5.348 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.052 8.518 -6.214 1.00 0.00 H new ATOM 559 N GLN A 36 6.656 11.321 -5.932 1.00 0.00 N ATOM 560 CA GLN A 36 7.466 12.501 -5.654 1.00 0.00 C ATOM 561 C GLN A 36 7.368 13.509 -6.794 1.00 0.00 C ATOM 562 O GLN A 36 8.347 14.174 -7.134 1.00 0.00 O ATOM 563 CB GLN A 36 8.926 12.103 -5.433 1.00 0.00 C ATOM 564 CG GLN A 36 9.737 13.152 -4.690 1.00 0.00 C ATOM 565 CD GLN A 36 11.161 12.707 -4.423 1.00 0.00 C ATOM 566 OE1 GLN A 36 11.413 11.541 -4.118 1.00 0.00 O ATOM 567 NE2 GLN A 36 12.103 13.636 -4.537 1.00 0.00 N ATOM 0 H GLN A 36 6.053 11.032 -5.162 1.00 0.00 H new ATOM 0 HA GLN A 36 7.083 12.968 -4.747 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.958 11.168 -4.874 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.392 11.913 -6.400 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.751 14.074 -5.272 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.248 13.380 -3.743 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.850 14.591 -4.792 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.080 13.395 -4.370 1.00 0.00 H new ATOM 576 N ASP A 37 6.181 13.617 -7.382 1.00 0.00 N ATOM 577 CA ASP A 37 5.956 14.545 -8.484 1.00 0.00 C ATOM 578 C ASP A 37 4.597 15.227 -8.351 1.00 0.00 C ATOM 579 O ASP A 37 3.595 14.540 -8.161 1.00 0.00 O ATOM 580 CB ASP A 37 6.042 13.811 -9.823 1.00 0.00 C ATOM 581 CG ASP A 37 6.043 14.760 -11.005 1.00 0.00 C ATOM 582 OD1 ASP A 37 6.665 15.837 -10.900 1.00 0.00 O ATOM 583 OD2 ASP A 37 5.420 14.426 -12.035 1.00 0.00 O ATOM 0 H ASP A 37 5.361 13.074 -7.114 1.00 0.00 H new ATOM 0 HA ASP A 37 6.732 15.309 -8.447 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.949 13.207 -9.845 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.200 13.125 -9.913 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.877 -0.824 -2.066 1.00 0.00 ZN