USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 273 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 Set 1.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 CYS SG : rot -160:sc= -0.449 USER MOD Single : A 4 SER OG : rot -22:sc= 0.5 USER MOD Single : A 8 HIS : no HD1:sc= -0.0413 X(o=-0.041,f=-0.17) USER MOD Single : A 10 HIS : no HD1:sc= -0.3 K(o=-0.3,f=-0.81) USER MOD Single : A 14 SER OG : rot -111:sc= 0.686 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= -0.658 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0494 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.38 X(o=-0.38,f=-0.028) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 63:sc= 0.377 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.519 -1.963 0.408 1.00 0.00 N ATOM 32 CA SER A 4 -4.310 -3.323 -0.075 1.00 0.00 C ATOM 33 C SER A 4 -4.542 -4.338 1.040 1.00 0.00 C ATOM 34 O SER A 4 -4.884 -3.973 2.165 1.00 0.00 O ATOM 35 CB SER A 4 -2.894 -3.477 -0.634 1.00 0.00 C ATOM 36 OG SER A 4 -1.979 -2.649 0.062 1.00 0.00 O ATOM 0 HA SER A 4 -5.030 -3.513 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.580 -4.518 -0.556 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.888 -3.221 -1.693 1.00 0.00 H new ATOM 0 HG SER A 4 -2.464 -1.912 0.488 1.00 0.00 H new ATOM 42 N ASP A 5 -4.353 -5.613 0.719 1.00 0.00 N ATOM 43 CA ASP A 5 -4.540 -6.682 1.694 1.00 0.00 C ATOM 44 C ASP A 5 -3.227 -7.011 2.398 1.00 0.00 C ATOM 45 O ASP A 5 -2.198 -7.210 1.753 1.00 0.00 O ATOM 46 CB ASP A 5 -5.094 -7.933 1.010 1.00 0.00 C ATOM 47 CG ASP A 5 -6.152 -7.607 -0.026 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.782 -7.149 -1.127 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.349 -7.808 0.265 1.00 0.00 O ATOM 0 H ASP A 5 -4.071 -5.932 -0.208 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.256 -6.339 2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.277 -8.474 0.533 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.519 -8.597 1.763 1.00 0.00 H new ATOM 54 N ARG A 6 -3.271 -7.065 3.725 1.00 0.00 N ATOM 55 CA ARG A 6 -2.085 -7.367 4.517 1.00 0.00 C ATOM 56 C ARG A 6 -2.268 -8.667 5.295 1.00 0.00 C ATOM 57 O ARG A 6 -1.295 -9.339 5.637 1.00 0.00 O ATOM 58 CB ARG A 6 -1.785 -6.220 5.484 1.00 0.00 C ATOM 59 CG ARG A 6 -3.031 -5.516 5.999 1.00 0.00 C ATOM 60 CD ARG A 6 -3.442 -4.372 5.086 1.00 0.00 C ATOM 61 NE ARG A 6 -2.583 -3.202 5.254 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.581 -2.443 6.344 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.386 -2.730 7.357 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.771 -1.395 6.422 1.00 0.00 N ATOM 0 H ARG A 6 -4.115 -6.904 4.274 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.244 -7.487 3.834 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.221 -6.609 6.332 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.147 -5.492 4.984 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.849 -6.232 6.077 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.845 -5.133 7.003 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.403 -4.704 4.049 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.476 -4.096 5.294 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.951 -2.955 4.493 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.009 -3.536 7.301 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.382 -2.145 8.193 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.149 -1.172 5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.770 -0.812 7.259 1.00 0.00 H new ATOM 78 N ALA A 7 -3.520 -9.014 5.571 1.00 0.00 N ATOM 79 CA ALA A 7 -3.830 -10.234 6.307 1.00 0.00 C ATOM 80 C ALA A 7 -3.179 -11.449 5.655 1.00 0.00 C ATOM 81 O ALA A 7 -2.541 -11.337 4.608 1.00 0.00 O ATOM 82 CB ALA A 7 -5.337 -10.426 6.399 1.00 0.00 C ATOM 0 H ALA A 7 -4.337 -8.468 5.296 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.425 -10.134 7.314 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.554 -11.340 6.951 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.781 -9.576 6.916 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.756 -10.500 5.396 1.00 0.00 H new ATOM 88 N HIS A 8 -3.342 -12.610 6.282 1.00 0.00 N ATOM 89 CA HIS A 8 -2.770 -13.846 5.762 1.00 0.00 C ATOM 90 C HIS A 8 -3.228 -14.098 4.329 1.00 0.00 C ATOM 91 O HIS A 8 -2.576 -14.819 3.575 1.00 0.00 O ATOM 92 CB HIS A 8 -3.162 -15.028 6.650 1.00 0.00 C ATOM 93 CG HIS A 8 -2.185 -15.298 7.753 1.00 0.00 C ATOM 94 ND1 HIS A 8 -0.839 -15.502 7.533 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.366 -15.397 9.091 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.234 -15.716 8.688 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.138 -15.657 9.649 1.00 0.00 N ATOM 0 H HIS A 8 -3.865 -12.720 7.151 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.685 -13.743 5.764 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.143 -14.836 7.084 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.256 -15.921 6.032 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.301 -15.291 9.621 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.820 -15.907 8.823 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.954 -15.784 10.644 1.00 0.00 H new ATOM 105 N GLY A 9 -4.356 -13.498 3.960 1.00 0.00 N ATOM 106 CA GLY A 9 -4.883 -13.670 2.619 1.00 0.00 C ATOM 107 C GLY A 9 -6.231 -14.363 2.610 1.00 0.00 C ATOM 108 O GLY A 9 -7.231 -13.786 2.181 1.00 0.00 O ATOM 0 H GLY A 9 -4.914 -12.896 4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.976 -12.695 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.176 -14.250 2.026 1.00 0.00 H new ATOM 112 N HIS A 10 -6.260 -15.604 3.083 1.00 0.00 N ATOM 113 CA HIS A 10 -7.496 -16.378 3.127 1.00 0.00 C ATOM 114 C HIS A 10 -8.453 -15.813 4.172 1.00 0.00 C ATOM 115 O HIS A 10 -9.654 -16.084 4.139 1.00 0.00 O ATOM 116 CB HIS A 10 -7.194 -17.844 3.436 1.00 0.00 C ATOM 117 CG HIS A 10 -6.308 -18.036 4.629 1.00 0.00 C ATOM 118 ND1 HIS A 10 -6.765 -17.946 5.927 1.00 0.00 N ATOM 119 CD2 HIS A 10 -4.987 -18.316 4.714 1.00 0.00 C ATOM 120 CE1 HIS A 10 -5.762 -18.160 6.759 1.00 0.00 C ATOM 121 NE2 HIS A 10 -4.671 -18.387 6.049 1.00 0.00 N ATOM 0 H HIS A 10 -5.442 -16.096 3.442 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.972 -16.311 2.149 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.133 -18.372 3.602 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.722 -18.300 2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.308 -18.457 3.886 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.823 -18.151 7.837 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.745 -18.583 6.430 1.00 0.00 H new ATOM 129 N ILE A 11 -7.914 -15.027 5.099 1.00 0.00 N ATOM 130 CA ILE A 11 -8.721 -14.425 6.152 1.00 0.00 C ATOM 131 C ILE A 11 -9.703 -13.408 5.579 1.00 0.00 C ATOM 132 O ILE A 11 -10.835 -13.290 6.048 1.00 0.00 O ATOM 133 CB ILE A 11 -7.840 -13.732 7.209 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.880 -14.739 7.845 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.707 -13.074 8.272 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.369 -15.288 9.167 1.00 0.00 C ATOM 0 H ILE A 11 -6.922 -14.793 5.141 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.276 -15.234 6.627 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.251 -12.958 6.718 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.723 -15.566 7.153 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.912 -14.261 7.995 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.070 -12.589 9.012 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.353 -12.330 7.805 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.320 -13.831 8.762 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.639 -15.995 9.560 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.499 -14.470 9.875 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.323 -15.795 9.020 1.00 0.00 H new ATOM 148 N CYS A 12 -9.262 -12.677 4.562 1.00 0.00 N ATOM 149 CA CYS A 12 -10.101 -11.671 3.922 1.00 0.00 C ATOM 150 C CYS A 12 -11.270 -12.323 3.190 1.00 0.00 C ATOM 151 O CYS A 12 -12.422 -11.925 3.360 1.00 0.00 O ATOM 152 CB CYS A 12 -9.275 -10.834 2.944 1.00 0.00 C ATOM 153 SG CYS A 12 -7.678 -10.269 3.613 1.00 0.00 S ATOM 0 H CYS A 12 -8.327 -12.762 4.163 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.500 -11.019 4.699 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.092 -11.421 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.859 -9.964 2.644 1.00 0.00 H new ATOM 158 N GLU A 13 -10.964 -13.328 2.375 1.00 0.00 N ATOM 159 CA GLU A 13 -11.989 -14.035 1.616 1.00 0.00 C ATOM 160 C GLU A 13 -12.875 -14.865 2.541 1.00 0.00 C ATOM 161 O GLU A 13 -14.095 -14.899 2.384 1.00 0.00 O ATOM 162 CB GLU A 13 -11.344 -14.939 0.564 1.00 0.00 C ATOM 163 CG GLU A 13 -11.147 -14.261 -0.782 1.00 0.00 C ATOM 164 CD GLU A 13 -12.212 -14.646 -1.790 1.00 0.00 C ATOM 165 OE1 GLU A 13 -13.378 -14.825 -1.381 1.00 0.00 O ATOM 166 OE2 GLU A 13 -11.880 -14.768 -2.988 1.00 0.00 O ATOM 0 H GLU A 13 -10.015 -13.671 2.224 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.610 -13.293 1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.377 -15.281 0.934 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.965 -15.825 0.428 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.156 -13.180 -0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.166 -14.524 -1.177 1.00 0.00 H new ATOM 173 N SER A 14 -12.250 -15.535 3.505 1.00 0.00 N ATOM 174 CA SER A 14 -12.980 -16.369 4.452 1.00 0.00 C ATOM 175 C SER A 14 -14.087 -15.573 5.137 1.00 0.00 C ATOM 176 O SER A 14 -15.186 -16.081 5.361 1.00 0.00 O ATOM 177 CB SER A 14 -12.025 -16.942 5.501 1.00 0.00 C ATOM 178 OG SER A 14 -12.693 -17.852 6.357 1.00 0.00 O ATOM 0 H SER A 14 -11.241 -15.516 3.650 1.00 0.00 H new ATOM 0 HA SER A 14 -13.436 -17.190 3.898 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.196 -17.446 5.005 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.598 -16.130 6.090 1.00 0.00 H new ATOM 0 HG SER A 14 -12.760 -17.467 7.256 1.00 0.00 H new ATOM 184 N PHE A 15 -13.789 -14.320 5.467 1.00 0.00 N ATOM 185 CA PHE A 15 -14.757 -13.453 6.127 1.00 0.00 C ATOM 186 C PHE A 15 -14.918 -12.140 5.366 1.00 0.00 C ATOM 187 O PHE A 15 -14.963 -11.064 5.963 1.00 0.00 O ATOM 188 CB PHE A 15 -14.322 -13.170 7.567 1.00 0.00 C ATOM 189 CG PHE A 15 -14.081 -14.413 8.375 1.00 0.00 C ATOM 190 CD1 PHE A 15 -12.826 -15.000 8.410 1.00 0.00 C ATOM 191 CD2 PHE A 15 -15.109 -14.996 9.099 1.00 0.00 C ATOM 192 CE1 PHE A 15 -12.600 -16.144 9.152 1.00 0.00 C ATOM 193 CE2 PHE A 15 -14.889 -16.139 9.844 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.633 -16.714 9.869 1.00 0.00 C ATOM 0 H PHE A 15 -12.885 -13.883 5.288 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.718 -13.967 6.139 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.410 -12.573 7.552 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.088 -12.570 8.058 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.015 -14.558 7.851 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -16.093 -14.552 9.081 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.617 -16.591 9.171 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.698 -16.582 10.406 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.459 -17.608 10.449 1.00 0.00 H new ATOM 204 N LYS A 16 -15.003 -12.236 4.044 1.00 0.00 N ATOM 205 CA LYS A 16 -15.160 -11.058 3.199 1.00 0.00 C ATOM 206 C LYS A 16 -16.551 -10.454 3.361 1.00 0.00 C ATOM 207 O LYS A 16 -16.725 -9.238 3.269 1.00 0.00 O ATOM 208 CB LYS A 16 -14.919 -11.422 1.732 1.00 0.00 C ATOM 209 CG LYS A 16 -15.769 -12.582 1.245 1.00 0.00 C ATOM 210 CD LYS A 16 -16.586 -12.200 0.022 1.00 0.00 C ATOM 211 CE LYS A 16 -17.958 -11.671 0.411 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.685 -11.103 -0.758 1.00 0.00 N ATOM 0 H LYS A 16 -14.966 -13.118 3.534 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.423 -10.318 3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.122 -10.549 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.867 -11.672 1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.127 -13.429 1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.437 -12.905 2.043 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.052 -11.442 -0.551 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.700 -13.069 -0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.547 -12.477 0.849 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.848 -10.904 1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.615 -10.753 -0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.135 -10.317 -1.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.813 -11.841 -1.479 1.00 0.00 H new ATOM 226 N SER A 17 -17.539 -11.309 3.605 1.00 0.00 N ATOM 227 CA SER A 17 -18.915 -10.859 3.778 1.00 0.00 C ATOM 228 C SER A 17 -19.097 -10.175 5.129 1.00 0.00 C ATOM 229 O SER A 17 -20.118 -9.535 5.382 1.00 0.00 O ATOM 230 CB SER A 17 -19.879 -12.040 3.658 1.00 0.00 C ATOM 231 OG SER A 17 -20.297 -12.224 2.316 1.00 0.00 O ATOM 0 H SER A 17 -17.412 -12.318 3.687 1.00 0.00 H new ATOM 0 HA SER A 17 -19.136 -10.137 2.992 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.394 -12.947 4.019 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.749 -11.869 4.293 1.00 0.00 H new ATOM 0 HG SER A 17 -20.911 -12.986 2.266 1.00 0.00 H new ATOM 237 N PHE A 18 -18.099 -10.315 5.995 1.00 0.00 N ATOM 238 CA PHE A 18 -18.147 -9.712 7.322 1.00 0.00 C ATOM 239 C PHE A 18 -17.376 -8.396 7.350 1.00 0.00 C ATOM 240 O PHE A 18 -17.083 -7.857 8.418 1.00 0.00 O ATOM 241 CB PHE A 18 -17.574 -10.674 8.364 1.00 0.00 C ATOM 242 CG PHE A 18 -18.259 -12.011 8.387 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.946 -12.981 7.449 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.215 -12.297 9.348 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.576 -14.211 7.468 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.848 -13.526 9.372 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.527 -14.484 8.431 1.00 0.00 C ATOM 0 H PHE A 18 -17.247 -10.841 5.802 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.190 -9.507 7.562 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.513 -10.822 8.165 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.653 -10.217 9.351 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.201 -12.774 6.695 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.469 -11.551 10.087 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.325 -14.958 6.730 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.592 -13.736 10.126 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.019 -15.445 8.448 1.00 0.00 H new ATOM 257 N CYS A 19 -17.050 -7.883 6.168 1.00 0.00 N ATOM 258 CA CYS A 19 -16.312 -6.631 6.055 1.00 0.00 C ATOM 259 C CYS A 19 -17.155 -5.456 6.543 1.00 0.00 C ATOM 260 O CYS A 19 -16.625 -4.407 6.908 1.00 0.00 O ATOM 261 CB CYS A 19 -15.882 -6.397 4.605 1.00 0.00 C ATOM 262 SG CYS A 19 -14.249 -7.089 4.192 1.00 0.00 S ATOM 0 H CYS A 19 -17.286 -8.316 5.275 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.424 -6.704 6.683 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.628 -6.834 3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.870 -5.325 4.409 1.00 0.00 H new ATOM 267 N LYS A 20 -18.471 -5.641 6.546 1.00 0.00 N ATOM 268 CA LYS A 20 -19.389 -4.599 6.990 1.00 0.00 C ATOM 269 C LYS A 20 -19.922 -4.903 8.387 1.00 0.00 C ATOM 270 O LYS A 20 -20.993 -4.430 8.769 1.00 0.00 O ATOM 271 CB LYS A 20 -20.553 -4.463 6.006 1.00 0.00 C ATOM 272 CG LYS A 20 -21.259 -5.777 5.714 1.00 0.00 C ATOM 273 CD LYS A 20 -22.730 -5.714 6.087 1.00 0.00 C ATOM 274 CE LYS A 20 -23.580 -5.224 4.925 1.00 0.00 C ATOM 275 NZ LYS A 20 -25.005 -5.044 5.316 1.00 0.00 N ATOM 0 H LYS A 20 -18.926 -6.503 6.246 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.841 -3.658 7.027 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.276 -3.753 6.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.181 -4.045 5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.161 -6.016 4.655 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.776 -6.582 6.269 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.070 -6.702 6.397 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.862 -5.049 6.941 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.182 -4.278 4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.516 -5.937 4.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -25.550 -4.709 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -25.393 -5.952 5.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -25.069 -4.345 6.083 1.00 0.00 H new ATOM 289 N ASP A 21 -19.168 -5.692 9.144 1.00 0.00 N ATOM 290 CA ASP A 21 -19.564 -6.056 10.499 1.00 0.00 C ATOM 291 C ASP A 21 -19.239 -4.934 11.480 1.00 0.00 C ATOM 292 O ASP A 21 -18.202 -4.281 11.371 1.00 0.00 O ATOM 293 CB ASP A 21 -18.862 -7.345 10.929 1.00 0.00 C ATOM 294 CG ASP A 21 -19.615 -8.587 10.494 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.198 -8.570 9.390 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.621 -9.576 11.258 1.00 0.00 O ATOM 0 H ASP A 21 -18.279 -6.092 8.842 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.642 -6.219 10.505 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -17.857 -7.366 10.507 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.752 -7.351 12.013 1.00 0.00 H new ATOM 301 N SER A 22 -20.134 -4.715 12.439 1.00 0.00 N ATOM 302 CA SER A 22 -19.945 -3.668 13.436 1.00 0.00 C ATOM 303 C SER A 22 -18.993 -4.131 14.535 1.00 0.00 C ATOM 304 O SER A 22 -18.393 -3.316 15.235 1.00 0.00 O ATOM 305 CB SER A 22 -21.290 -3.267 14.046 1.00 0.00 C ATOM 306 OG SER A 22 -22.119 -4.399 14.241 1.00 0.00 O ATOM 0 H SER A 22 -20.997 -5.249 12.546 1.00 0.00 H new ATOM 0 HA SER A 22 -19.506 -2.802 12.940 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.125 -2.764 14.999 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.791 -2.554 13.392 1.00 0.00 H new ATOM 0 HG SER A 22 -22.971 -4.116 14.633 1.00 0.00 H new ATOM 312 N GLY A 23 -18.860 -5.446 14.680 1.00 0.00 N ATOM 313 CA GLY A 23 -17.980 -5.995 15.695 1.00 0.00 C ATOM 314 C GLY A 23 -16.518 -5.904 15.305 1.00 0.00 C ATOM 315 O GLY A 23 -16.183 -5.383 14.242 1.00 0.00 O ATOM 0 H GLY A 23 -19.346 -6.141 14.113 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.136 -5.463 16.633 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.241 -7.038 15.873 1.00 0.00 H new ATOM 319 N ARG A 24 -15.645 -6.411 16.170 1.00 0.00 N ATOM 320 CA ARG A 24 -14.210 -6.382 15.912 1.00 0.00 C ATOM 321 C ARG A 24 -13.878 -7.097 14.605 1.00 0.00 C ATOM 322 O ARG A 24 -12.963 -6.702 13.885 1.00 0.00 O ATOM 323 CB ARG A 24 -13.449 -7.032 17.069 1.00 0.00 C ATOM 324 CG ARG A 24 -13.860 -6.511 18.436 1.00 0.00 C ATOM 325 CD ARG A 24 -12.649 -6.222 19.310 1.00 0.00 C ATOM 326 NE ARG A 24 -13.019 -6.011 20.706 1.00 0.00 N ATOM 327 CZ ARG A 24 -12.135 -5.871 21.688 1.00 0.00 C ATOM 328 NH1 ARG A 24 -10.836 -5.920 21.426 1.00 0.00 N ATOM 329 NH2 ARG A 24 -12.549 -5.682 22.934 1.00 0.00 N ATOM 0 H ARG A 24 -15.906 -6.846 17.055 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.903 -5.340 15.824 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.608 -8.110 17.037 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.381 -6.863 16.931 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.450 -5.602 18.318 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.499 -7.244 18.929 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.947 -7.053 19.243 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.133 -5.338 18.934 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.011 -5.969 20.941 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.514 -6.065 20.469 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.159 -5.812 22.181 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.547 -5.644 23.139 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.869 -5.575 23.687 1.00 0.00 H new ATOM 343 N ASN A 25 -14.629 -8.153 14.307 1.00 0.00 N ATOM 344 CA ASN A 25 -14.413 -8.924 13.088 1.00 0.00 C ATOM 345 C ASN A 25 -14.444 -8.020 11.860 1.00 0.00 C ATOM 346 O ASN A 25 -13.595 -8.127 10.976 1.00 0.00 O ATOM 347 CB ASN A 25 -15.475 -10.018 12.958 1.00 0.00 C ATOM 348 CG ASN A 25 -15.049 -11.319 13.609 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.146 -12.002 13.125 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.698 -11.668 14.714 1.00 0.00 N ATOM 0 H ASN A 25 -15.392 -8.494 14.892 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.429 -9.388 13.150 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.404 -9.674 13.413 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.683 -10.194 11.903 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.454 -12.533 15.197 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.440 -11.071 15.080 1.00 0.00 H new ATOM 357 N GLY A 26 -15.429 -7.129 11.812 1.00 0.00 N ATOM 358 CA GLY A 26 -15.553 -6.218 10.689 1.00 0.00 C ATOM 359 C GLY A 26 -14.432 -5.199 10.643 1.00 0.00 C ATOM 360 O GLY A 26 -13.809 -4.997 9.600 1.00 0.00 O ATOM 0 H GLY A 26 -16.144 -7.022 12.531 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.559 -6.789 9.761 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.510 -5.699 10.750 1.00 0.00 H new ATOM 364 N VAL A 27 -14.174 -4.553 11.776 1.00 0.00 N ATOM 365 CA VAL A 27 -13.121 -3.549 11.860 1.00 0.00 C ATOM 366 C VAL A 27 -11.767 -4.138 11.479 1.00 0.00 C ATOM 367 O VAL A 27 -11.022 -3.553 10.692 1.00 0.00 O ATOM 368 CB VAL A 27 -13.027 -2.951 13.277 1.00 0.00 C ATOM 369 CG1 VAL A 27 -12.027 -1.806 13.309 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.397 -2.488 13.751 1.00 0.00 C ATOM 0 H VAL A 27 -14.680 -4.707 12.648 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.381 -2.759 11.156 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.675 -3.727 13.957 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.975 -1.397 14.318 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.044 -2.173 13.015 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.345 -1.026 12.617 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.313 -2.068 14.753 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.780 -1.728 13.070 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.081 -3.336 13.769 1.00 0.00 H new ATOM 380 N LYS A 28 -11.455 -5.300 12.042 1.00 0.00 N ATOM 381 CA LYS A 28 -10.192 -5.972 11.760 1.00 0.00 C ATOM 382 C LYS A 28 -10.108 -6.381 10.293 1.00 0.00 C ATOM 383 O LYS A 28 -9.018 -6.491 9.730 1.00 0.00 O ATOM 384 CB LYS A 28 -10.035 -7.205 12.654 1.00 0.00 C ATOM 385 CG LYS A 28 -9.864 -6.871 14.126 1.00 0.00 C ATOM 386 CD LYS A 28 -10.386 -7.987 15.015 1.00 0.00 C ATOM 387 CE LYS A 28 -9.430 -9.170 15.044 1.00 0.00 C ATOM 388 NZ LYS A 28 -9.738 -10.105 16.161 1.00 0.00 N ATOM 0 H LYS A 28 -12.060 -5.796 12.697 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.383 -5.273 11.971 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.910 -7.844 12.534 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.172 -7.780 12.318 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.810 -6.697 14.340 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.393 -5.945 14.354 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.530 -7.610 16.027 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.361 -8.315 14.655 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.486 -9.706 14.096 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.407 -8.808 15.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.064 -10.897 16.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.660 -9.601 17.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.705 -10.471 16.051 1.00 0.00 H new ATOM 402 N LEU A 29 -11.264 -6.602 9.678 1.00 0.00 N ATOM 403 CA LEU A 29 -11.322 -6.997 8.275 1.00 0.00 C ATOM 404 C LEU A 29 -10.964 -5.827 7.365 1.00 0.00 C ATOM 405 O LEU A 29 -10.153 -5.964 6.450 1.00 0.00 O ATOM 406 CB LEU A 29 -12.717 -7.520 7.929 1.00 0.00 C ATOM 407 CG LEU A 29 -12.973 -8.998 8.228 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.464 -9.298 8.196 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.229 -9.880 7.236 1.00 0.00 C ATOM 0 H LEU A 29 -12.175 -6.514 10.129 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.594 -7.792 8.116 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.451 -6.927 8.475 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.894 -7.349 6.867 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.600 -9.216 9.229 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.627 -10.354 8.411 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.973 -8.692 8.946 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.861 -9.063 7.209 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.423 -10.928 7.464 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.571 -9.659 6.225 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.159 -9.685 7.307 1.00 0.00 H new ATOM 421 N ARG A 30 -11.575 -4.675 7.624 1.00 0.00 N ATOM 422 CA ARG A 30 -11.320 -3.480 6.829 1.00 0.00 C ATOM 423 C ARG A 30 -9.891 -2.984 7.034 1.00 0.00 C ATOM 424 O ARG A 30 -9.389 -2.172 6.258 1.00 0.00 O ATOM 425 CB ARG A 30 -12.312 -2.375 7.198 1.00 0.00 C ATOM 426 CG ARG A 30 -13.753 -2.707 6.845 1.00 0.00 C ATOM 427 CD ARG A 30 -14.489 -1.490 6.308 1.00 0.00 C ATOM 428 NE ARG A 30 -15.525 -1.027 7.228 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.522 -0.226 6.869 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.618 0.199 5.616 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.425 0.152 7.764 1.00 0.00 N ATOM 0 H ARG A 30 -12.250 -4.544 8.378 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.449 -3.739 5.778 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.245 -2.181 8.268 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.025 -1.455 6.688 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.772 -3.503 6.101 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.268 -3.084 7.729 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.776 -0.685 6.130 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.941 -1.735 5.347 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.480 -1.336 8.199 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.925 -0.089 4.925 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.385 0.814 5.343 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.354 -0.172 8.728 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.190 0.767 7.488 1.00 0.00 H new ATOM 445 N ALA A 31 -9.243 -3.480 8.083 1.00 0.00 N ATOM 446 CA ALA A 31 -7.873 -3.089 8.389 1.00 0.00 C ATOM 447 C ALA A 31 -6.873 -4.032 7.729 1.00 0.00 C ATOM 448 O ALA A 31 -6.003 -3.600 6.973 1.00 0.00 O ATOM 449 CB ALA A 31 -7.657 -3.057 9.894 1.00 0.00 C ATOM 0 H ALA A 31 -9.645 -4.153 8.735 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.709 -2.089 7.988 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.629 -2.763 10.108 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.341 -2.338 10.345 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.846 -4.047 10.310 1.00 0.00 H new ATOM 455 N ASN A 32 -7.003 -5.323 8.020 1.00 0.00 N ATOM 456 CA ASN A 32 -6.109 -6.327 7.455 1.00 0.00 C ATOM 457 C ASN A 32 -6.469 -6.620 6.001 1.00 0.00 C ATOM 458 O ASN A 32 -5.710 -7.270 5.281 1.00 0.00 O ATOM 459 CB ASN A 32 -6.171 -7.616 8.277 1.00 0.00 C ATOM 460 CG ASN A 32 -5.850 -7.384 9.741 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.793 -6.851 10.079 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.762 -7.785 10.618 1.00 0.00 N ATOM 0 H ASN A 32 -7.718 -5.698 8.643 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.094 -5.932 7.487 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.167 -8.051 8.191 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.469 -8.341 7.864 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.601 -7.656 11.617 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.624 -8.222 10.293 1.00 0.00 H new ATOM 469 N CYS A 33 -7.631 -6.136 5.576 1.00 0.00 N ATOM 470 CA CYS A 33 -8.092 -6.344 4.209 1.00 0.00 C ATOM 471 C CYS A 33 -8.786 -5.095 3.673 1.00 0.00 C ATOM 472 O CYS A 33 -9.981 -5.114 3.376 1.00 0.00 O ATOM 473 CB CYS A 33 -9.048 -7.538 4.148 1.00 0.00 C ATOM 474 SG CYS A 33 -8.483 -8.991 5.089 1.00 0.00 S ATOM 0 H CYS A 33 -8.271 -5.597 6.159 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.222 -6.551 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.022 -7.229 4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.188 -7.825 3.106 1.00 0.00 H new ATOM 479 N LYS A 34 -8.029 -4.011 3.551 1.00 0.00 N ATOM 480 CA LYS A 34 -8.568 -2.752 3.050 1.00 0.00 C ATOM 481 C LYS A 34 -9.035 -2.898 1.605 1.00 0.00 C ATOM 482 O LYS A 34 -9.825 -2.092 1.113 1.00 0.00 O ATOM 483 CB LYS A 34 -7.514 -1.647 3.147 1.00 0.00 C ATOM 484 CG LYS A 34 -6.776 -1.625 4.474 1.00 0.00 C ATOM 485 CD LYS A 34 -6.556 -0.204 4.966 1.00 0.00 C ATOM 486 CE LYS A 34 -5.094 0.202 4.860 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.943 1.626 4.449 1.00 0.00 N ATOM 0 H LYS A 34 -7.039 -3.978 3.793 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.426 -2.482 3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.791 -1.774 2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.996 -0.682 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.345 -2.184 5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.814 -2.126 4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.169 0.483 4.383 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.883 -0.122 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.603 0.047 5.821 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.590 -0.440 4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.933 1.864 4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.389 1.768 3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.402 2.241 5.151 1.00 0.00 H new ATOM 501 N LYS A 35 -8.543 -3.932 0.930 1.00 0.00 N ATOM 502 CA LYS A 35 -8.912 -4.186 -0.457 1.00 0.00 C ATOM 503 C LYS A 35 -10.152 -5.070 -0.538 1.00 0.00 C ATOM 504 O LYS A 35 -11.158 -4.694 -1.142 1.00 0.00 O ATOM 505 CB LYS A 35 -7.751 -4.849 -1.202 1.00 0.00 C ATOM 506 CG LYS A 35 -7.876 -4.774 -2.714 1.00 0.00 C ATOM 507 CD LYS A 35 -7.609 -3.369 -3.227 1.00 0.00 C ATOM 508 CE LYS A 35 -8.768 -2.852 -4.065 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.296 -2.104 -5.263 1.00 0.00 N ATOM 0 H LYS A 35 -7.887 -4.608 1.322 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.139 -3.229 -0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.818 -4.374 -0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.688 -5.895 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.173 -5.469 -3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.876 -5.088 -3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.441 -2.699 -2.384 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.697 -3.366 -3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.389 -3.690 -4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.396 -2.202 -3.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.116 -1.768 -5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.724 -1.290 -4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.718 -2.731 -5.858 1.00 0.00 H new ATOM 523 N THR A 36 -10.076 -6.246 0.077 1.00 0.00 N ATOM 524 CA THR A 36 -11.192 -7.183 0.075 1.00 0.00 C ATOM 525 C THR A 36 -12.483 -6.501 0.514 1.00 0.00 C ATOM 526 O THR A 36 -13.575 -6.893 0.102 1.00 0.00 O ATOM 527 CB THR A 36 -10.919 -8.384 1.000 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.735 -9.069 0.576 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.096 -9.348 0.997 1.00 0.00 C ATOM 0 H THR A 36 -9.253 -6.572 0.583 1.00 0.00 H new ATOM 0 HA THR A 36 -11.303 -7.540 -0.949 1.00 0.00 H new ATOM 0 HB THR A 36 -10.779 -8.009 2.014 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.965 -8.467 0.649 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.880 -10.188 1.657 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.990 -8.832 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.262 -9.716 -0.015 1.00 0.00 H new ATOM 537 N CYS A 37 -12.351 -5.479 1.353 1.00 0.00 N ATOM 538 CA CYS A 37 -13.507 -4.742 1.848 1.00 0.00 C ATOM 539 C CYS A 37 -13.814 -3.546 0.952 1.00 0.00 C ATOM 540 O CYS A 37 -14.961 -3.113 0.848 1.00 0.00 O ATOM 541 CB CYS A 37 -13.259 -4.268 3.282 1.00 0.00 C ATOM 542 SG CYS A 37 -12.993 -5.618 4.475 1.00 0.00 S ATOM 0 H CYS A 37 -11.454 -5.142 1.704 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.366 -5.412 1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.388 -3.612 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.111 -3.671 3.609 1.00 0.00 H new ATOM 547 N GLY A 38 -12.780 -3.016 0.305 1.00 0.00 N ATOM 548 CA GLY A 38 -12.960 -1.876 -0.574 1.00 0.00 C ATOM 549 C GLY A 38 -12.913 -0.556 0.171 1.00 0.00 C ATOM 550 O GLY A 38 -13.950 -0.008 0.545 1.00 0.00 O ATOM 0 H GLY A 38 -11.821 -3.356 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.184 -1.885 -1.340 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.917 -1.965 -1.089 1.00 0.00 H new ATOM 554 N LEU A 39 -11.706 -0.045 0.389 1.00 0.00 N ATOM 555 CA LEU A 39 -11.527 1.219 1.096 1.00 0.00 C ATOM 556 C LEU A 39 -10.603 2.151 0.319 1.00 0.00 C ATOM 557 O LEU A 39 -10.309 3.262 0.762 1.00 0.00 O ATOM 558 CB LEU A 39 -10.959 0.967 2.494 1.00 0.00 C ATOM 559 CG LEU A 39 -11.878 0.231 3.469 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.065 -0.638 4.416 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.731 1.221 4.249 1.00 0.00 C ATOM 0 H LEU A 39 -10.837 -0.486 0.087 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.502 1.698 1.187 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.037 0.394 2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.690 1.927 2.934 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.542 -0.416 2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.736 -1.154 5.103 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.499 -1.371 3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.376 -0.012 4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.379 0.679 4.938 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.084 1.894 4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.342 1.800 3.556 1.00 0.00 H new ATOM 573 N CYS A 40 -10.149 1.693 -0.843 1.00 0.00 N ATOM 574 CA CYS A 40 -9.260 2.485 -1.683 1.00 0.00 C ATOM 575 C CYS A 40 -10.000 3.675 -2.287 1.00 0.00 C ATOM 576 O CYS A 40 -10.897 3.506 -3.113 1.00 0.00 O ATOM 577 CB CYS A 40 -8.670 1.619 -2.797 1.00 0.00 C ATOM 578 SG CYS A 40 -8.027 0.012 -2.228 1.00 0.00 S ATOM 0 H CYS A 40 -10.383 0.776 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.450 2.862 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.437 1.445 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.864 2.170 -3.282 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.195 -0.459 -3.109 1.00 0.00 H new