USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 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 16 LYS NZ :NH3+ -164:sc= -0.409 (180deg=-1.04) USER MOD Set 1.2: A 17 SER OG : rot 56:sc= 0.0853 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 10 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.44) USER MOD Single : A 14 SER OG : rot 87:sc= 0.935 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -54:sc= 0.44 USER MOD Single : A 25 ASN : amide:sc= -0.171 K(o=-0.17,f=-1.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.24 X(o=-0.24,f=-0.0018) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 8:sc= 0.221 USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0147 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.432 -1.989 0.355 1.00 0.00 N ATOM 32 CA SER A 4 -4.114 -3.353 -0.052 1.00 0.00 C ATOM 33 C SER A 4 -4.407 -4.338 1.075 1.00 0.00 C ATOM 34 O SER A 4 -4.915 -3.958 2.131 1.00 0.00 O ATOM 35 CB SER A 4 -2.645 -3.456 -0.465 1.00 0.00 C ATOM 36 OG SER A 4 -2.486 -3.204 -1.851 1.00 0.00 O ATOM 0 HA SER A 4 -4.742 -3.606 -0.906 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.052 -2.743 0.108 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.266 -4.450 -0.227 1.00 0.00 H new ATOM 0 HG SER A 4 -1.538 -3.274 -2.090 1.00 0.00 H new ATOM 42 N ASP A 5 -4.083 -5.606 0.844 1.00 0.00 N ATOM 43 CA ASP A 5 -4.310 -6.647 1.840 1.00 0.00 C ATOM 44 C ASP A 5 -3.017 -6.986 2.575 1.00 0.00 C ATOM 45 O ASP A 5 -1.970 -7.175 1.955 1.00 0.00 O ATOM 46 CB ASP A 5 -4.878 -7.902 1.176 1.00 0.00 C ATOM 47 CG ASP A 5 -5.834 -7.577 0.045 1.00 0.00 C ATOM 48 OD1 ASP A 5 -7.032 -7.360 0.324 1.00 0.00 O ATOM 49 OD2 ASP A 5 -5.383 -7.538 -1.119 1.00 0.00 O ATOM 0 H ASP A 5 -3.662 -5.938 -0.024 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.032 -6.271 2.565 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.058 -8.509 0.792 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.396 -8.503 1.924 1.00 0.00 H new ATOM 54 N ARG A 6 -3.098 -7.061 3.899 1.00 0.00 N ATOM 55 CA ARG A 6 -1.934 -7.375 4.719 1.00 0.00 C ATOM 56 C ARG A 6 -2.134 -8.691 5.466 1.00 0.00 C ATOM 57 O ARG A 6 -1.169 -9.365 5.826 1.00 0.00 O ATOM 58 CB ARG A 6 -1.666 -6.246 5.716 1.00 0.00 C ATOM 59 CG ARG A 6 -2.924 -5.528 6.176 1.00 0.00 C ATOM 60 CD ARG A 6 -3.316 -4.419 5.213 1.00 0.00 C ATOM 61 NE ARG A 6 -2.757 -3.128 5.608 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.633 -2.629 5.106 1.00 0.00 C ATOM 63 NH1 ARG A 6 -0.951 -3.309 4.194 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.189 -1.448 5.516 1.00 0.00 N ATOM 0 H ARG A 6 -3.957 -6.909 4.427 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.073 -7.479 4.058 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.153 -6.655 6.586 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.991 -5.522 5.259 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.742 -6.243 6.261 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.762 -5.109 7.169 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.972 -4.671 4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.403 -4.345 5.168 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.257 -2.580 6.308 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.289 -4.217 3.877 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.088 -2.924 3.810 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.711 -0.922 6.217 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.326 -1.066 5.130 1.00 0.00 H new ATOM 78 N ALA A 7 -3.393 -9.048 5.697 1.00 0.00 N ATOM 79 CA ALA A 7 -3.720 -10.283 6.399 1.00 0.00 C ATOM 80 C ALA A 7 -3.048 -11.483 5.742 1.00 0.00 C ATOM 81 O ALA A 7 -2.390 -11.351 4.709 1.00 0.00 O ATOM 82 CB ALA A 7 -5.228 -10.480 6.446 1.00 0.00 C ATOM 0 H ALA A 7 -4.203 -8.500 5.408 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.343 -10.203 7.419 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.458 -11.406 6.973 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.688 -9.641 6.968 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.620 -10.534 5.430 1.00 0.00 H new ATOM 88 N HIS A 8 -3.216 -12.655 6.347 1.00 0.00 N ATOM 89 CA HIS A 8 -2.624 -13.880 5.819 1.00 0.00 C ATOM 90 C HIS A 8 -3.051 -14.109 4.372 1.00 0.00 C ATOM 91 O HIS A 8 -2.361 -14.786 3.611 1.00 0.00 O ATOM 92 CB HIS A 8 -3.029 -15.078 6.679 1.00 0.00 C ATOM 93 CG HIS A 8 -2.077 -15.359 7.800 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.367 -16.536 7.908 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.719 -14.606 8.867 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.614 -16.495 8.993 1.00 0.00 C ATOM 97 NE2 HIS A 8 -0.809 -15.335 9.593 1.00 0.00 N ATOM 0 H HIS A 8 -3.757 -12.782 7.202 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.540 -13.773 5.847 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.022 -14.899 7.092 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.102 -15.962 6.045 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.082 -13.616 9.103 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.049 -17.278 9.332 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.357 -15.030 10.455 1.00 0.00 H new ATOM 105 N GLY A 9 -4.194 -13.541 4.000 1.00 0.00 N ATOM 106 CA GLY A 9 -4.693 -13.696 2.646 1.00 0.00 C ATOM 107 C GLY A 9 -6.069 -14.330 2.604 1.00 0.00 C ATOM 108 O GLY A 9 -7.047 -13.684 2.228 1.00 0.00 O ATOM 0 H GLY A 9 -4.783 -12.976 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.731 -12.720 2.162 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.997 -14.308 2.073 1.00 0.00 H new ATOM 112 N HIS A 10 -6.146 -15.600 2.991 1.00 0.00 N ATOM 113 CA HIS A 10 -7.413 -16.322 2.995 1.00 0.00 C ATOM 114 C HIS A 10 -8.335 -15.795 4.090 1.00 0.00 C ATOM 115 O HIS A 10 -9.529 -16.097 4.108 1.00 0.00 O ATOM 116 CB HIS A 10 -7.171 -17.819 3.193 1.00 0.00 C ATOM 117 CG HIS A 10 -8.281 -18.679 2.674 1.00 0.00 C ATOM 118 ND1 HIS A 10 -9.072 -18.322 1.603 1.00 0.00 N ATOM 119 CD2 HIS A 10 -8.730 -19.889 3.084 1.00 0.00 C ATOM 120 CE1 HIS A 10 -9.960 -19.274 1.377 1.00 0.00 C ATOM 121 NE2 HIS A 10 -9.773 -20.236 2.262 1.00 0.00 N ATOM 0 H HIS A 10 -5.346 -16.149 3.306 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.896 -16.164 2.031 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.243 -18.098 2.694 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.034 -18.019 4.256 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.340 -20.472 3.905 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.711 -19.267 0.601 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.316 -21.097 2.325 1.00 0.00 H new ATOM 129 N ILE A 11 -7.774 -15.007 5.001 1.00 0.00 N ATOM 130 CA ILE A 11 -8.547 -14.438 6.098 1.00 0.00 C ATOM 131 C ILE A 11 -9.547 -13.406 5.589 1.00 0.00 C ATOM 132 O ILE A 11 -10.711 -13.402 5.991 1.00 0.00 O ATOM 133 CB ILE A 11 -7.632 -13.776 7.146 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.703 -14.817 7.774 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.466 -13.088 8.217 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.232 -15.399 9.066 1.00 0.00 C ATOM 0 H ILE A 11 -6.787 -14.748 5.001 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.086 -15.262 6.565 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.020 -13.023 6.649 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.541 -15.625 7.061 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.732 -14.359 7.962 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.806 -12.625 8.950 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.090 -12.323 7.756 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.100 -13.823 8.713 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.522 -16.129 9.454 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.367 -14.601 9.796 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.189 -15.887 8.880 1.00 0.00 H new ATOM 148 N CYS A 12 -9.087 -12.532 4.700 1.00 0.00 N ATOM 149 CA CYS A 12 -9.941 -11.495 4.134 1.00 0.00 C ATOM 150 C CYS A 12 -11.074 -12.109 3.317 1.00 0.00 C ATOM 151 O CYS A 12 -12.226 -11.692 3.424 1.00 0.00 O ATOM 152 CB CYS A 12 -9.117 -10.551 3.255 1.00 0.00 C ATOM 153 SG CYS A 12 -7.593 -9.941 4.044 1.00 0.00 S ATOM 0 H CYS A 12 -8.127 -12.521 4.356 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.376 -10.928 4.957 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.854 -11.068 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.736 -9.698 2.977 1.00 0.00 H new ATOM 158 N GLU A 13 -10.736 -13.103 2.500 1.00 0.00 N ATOM 159 CA GLU A 13 -11.725 -13.774 1.665 1.00 0.00 C ATOM 160 C GLU A 13 -12.655 -14.639 2.511 1.00 0.00 C ATOM 161 O GLU A 13 -13.867 -14.656 2.299 1.00 0.00 O ATOM 162 CB GLU A 13 -11.031 -14.636 0.608 1.00 0.00 C ATOM 163 CG GLU A 13 -11.808 -14.745 -0.693 1.00 0.00 C ATOM 164 CD GLU A 13 -12.176 -16.176 -1.035 1.00 0.00 C ATOM 165 OE1 GLU A 13 -13.116 -16.712 -0.412 1.00 0.00 O ATOM 166 OE2 GLU A 13 -11.524 -16.759 -1.925 1.00 0.00 O ATOM 0 H GLU A 13 -9.786 -13.460 2.399 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.321 -13.009 1.167 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.046 -14.218 0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.874 -15.636 1.013 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -12.717 -14.148 -0.620 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.213 -14.323 -1.503 1.00 0.00 H new ATOM 173 N SER A 14 -12.078 -15.355 3.470 1.00 0.00 N ATOM 174 CA SER A 14 -12.853 -16.226 4.346 1.00 0.00 C ATOM 175 C SER A 14 -13.927 -15.434 5.086 1.00 0.00 C ATOM 176 O SER A 14 -14.987 -15.965 5.419 1.00 0.00 O ATOM 177 CB SER A 14 -11.934 -16.923 5.351 1.00 0.00 C ATOM 178 OG SER A 14 -11.262 -18.018 4.753 1.00 0.00 O ATOM 0 H SER A 14 -11.076 -15.349 3.660 1.00 0.00 H new ATOM 0 HA SER A 14 -13.342 -16.980 3.729 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.204 -16.211 5.736 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.519 -17.272 6.202 1.00 0.00 H new ATOM 0 HG SER A 14 -10.436 -17.703 4.330 1.00 0.00 H new ATOM 184 N PHE A 15 -13.645 -14.161 5.341 1.00 0.00 N ATOM 185 CA PHE A 15 -14.585 -13.295 6.042 1.00 0.00 C ATOM 186 C PHE A 15 -14.727 -11.954 5.328 1.00 0.00 C ATOM 187 O PHE A 15 -14.769 -10.900 5.963 1.00 0.00 O ATOM 188 CB PHE A 15 -14.127 -13.071 7.485 1.00 0.00 C ATOM 189 CG PHE A 15 -14.073 -14.332 8.299 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.237 -14.916 8.773 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.859 -14.933 8.590 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.191 -16.077 9.523 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.807 -16.094 9.339 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.975 -16.666 9.807 1.00 0.00 C ATOM 0 H PHE A 15 -12.772 -13.706 5.072 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.557 -13.788 6.049 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.139 -12.611 7.477 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -14.804 -12.365 7.967 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.191 -14.459 8.554 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.943 -14.490 8.228 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -16.105 -16.522 9.886 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.855 -16.554 9.558 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.937 -17.572 10.394 1.00 0.00 H new ATOM 204 N LYS A 16 -14.799 -12.001 4.002 1.00 0.00 N ATOM 205 CA LYS A 16 -14.936 -10.792 3.199 1.00 0.00 C ATOM 206 C LYS A 16 -16.334 -10.199 3.342 1.00 0.00 C ATOM 207 O LYS A 16 -16.510 -8.982 3.299 1.00 0.00 O ATOM 208 CB LYS A 16 -14.648 -11.097 1.727 1.00 0.00 C ATOM 209 CG LYS A 16 -15.466 -12.252 1.174 1.00 0.00 C ATOM 210 CD LYS A 16 -16.210 -11.854 -0.089 1.00 0.00 C ATOM 211 CE LYS A 16 -17.640 -11.434 0.215 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.523 -12.609 0.456 1.00 0.00 N ATOM 0 H LYS A 16 -14.765 -12.865 3.460 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.212 -10.062 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.848 -10.205 1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.588 -11.325 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.809 -13.095 0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.179 -12.587 1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.685 -11.034 -0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.216 -12.691 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -17.650 -10.786 1.092 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -18.032 -10.850 -0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.518 -12.315 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.330 -13.340 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.338 -12.994 1.404 1.00 0.00 H new ATOM 226 N SER A 17 -17.325 -11.068 3.514 1.00 0.00 N ATOM 227 CA SER A 17 -18.708 -10.630 3.662 1.00 0.00 C ATOM 228 C SER A 17 -18.948 -10.047 5.052 1.00 0.00 C ATOM 229 O SER A 17 -20.007 -9.483 5.326 1.00 0.00 O ATOM 230 CB SER A 17 -19.665 -11.798 3.414 1.00 0.00 C ATOM 231 OG SER A 17 -19.064 -13.032 3.765 1.00 0.00 O ATOM 0 H SER A 17 -17.196 -12.079 3.554 1.00 0.00 H new ATOM 0 HA SER A 17 -18.897 -9.851 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 17 -20.576 -11.655 3.995 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.956 -11.817 2.364 1.00 0.00 H new ATOM 0 HG SER A 17 -18.765 -12.997 4.698 1.00 0.00 H new ATOM 237 N PHE A 18 -17.957 -10.189 5.925 1.00 0.00 N ATOM 238 CA PHE A 18 -18.059 -9.679 7.287 1.00 0.00 C ATOM 239 C PHE A 18 -17.368 -8.324 7.413 1.00 0.00 C ATOM 240 O PHE A 18 -17.176 -7.813 8.517 1.00 0.00 O ATOM 241 CB PHE A 18 -17.442 -10.672 8.274 1.00 0.00 C ATOM 242 CG PHE A 18 -18.093 -12.026 8.248 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.817 -12.921 7.227 1.00 0.00 C ATOM 244 CD2 PHE A 18 -18.980 -12.402 9.243 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.414 -14.168 7.200 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.580 -13.647 9.221 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.297 -14.531 8.198 1.00 0.00 C ATOM 0 H PHE A 18 -17.074 -10.653 5.714 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.116 -9.552 7.523 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.381 -10.783 8.050 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.514 -10.263 9.282 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.128 -12.642 6.444 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.205 -11.715 10.045 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.190 -14.857 6.399 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.270 -13.928 10.003 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.765 -15.504 8.179 1.00 0.00 H new ATOM 257 N CYS A 19 -16.997 -7.747 6.275 1.00 0.00 N ATOM 258 CA CYS A 19 -16.327 -6.453 6.256 1.00 0.00 C ATOM 259 C CYS A 19 -17.287 -5.337 6.661 1.00 0.00 C ATOM 260 O CYS A 19 -16.864 -4.269 7.103 1.00 0.00 O ATOM 261 CB CYS A 19 -15.758 -6.170 4.864 1.00 0.00 C ATOM 262 SG CYS A 19 -14.059 -6.780 4.618 1.00 0.00 S ATOM 0 H CYS A 19 -17.149 -8.156 5.353 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.509 -6.485 6.976 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.408 -6.626 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.776 -5.095 4.688 1.00 0.00 H new ATOM 267 N LYS A 20 -18.581 -5.594 6.507 1.00 0.00 N ATOM 268 CA LYS A 20 -19.603 -4.614 6.857 1.00 0.00 C ATOM 269 C LYS A 20 -20.213 -4.927 8.220 1.00 0.00 C ATOM 270 O LYS A 20 -21.266 -4.399 8.575 1.00 0.00 O ATOM 271 CB LYS A 20 -20.699 -4.586 5.790 1.00 0.00 C ATOM 272 CG LYS A 20 -21.275 -5.955 5.473 1.00 0.00 C ATOM 273 CD LYS A 20 -22.772 -6.003 5.726 1.00 0.00 C ATOM 274 CE LYS A 20 -23.536 -5.171 4.707 1.00 0.00 C ATOM 275 NZ LYS A 20 -25.003 -5.188 4.964 1.00 0.00 N ATOM 0 H LYS A 20 -18.948 -6.473 6.142 1.00 0.00 H new ATOM 0 HA LYS A 20 -19.129 -3.634 6.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.504 -3.931 6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.294 -4.151 4.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.073 -6.203 4.431 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.778 -6.710 6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.116 -7.036 5.685 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.984 -5.636 6.730 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.175 -4.143 4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.338 -5.553 3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -25.488 -4.610 4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -25.353 -6.166 4.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -25.194 -4.800 5.910 1.00 0.00 H new ATOM 289 N ASP A 21 -19.543 -5.788 8.979 1.00 0.00 N ATOM 290 CA ASP A 21 -20.019 -6.170 10.304 1.00 0.00 C ATOM 291 C ASP A 21 -19.661 -5.106 11.336 1.00 0.00 C ATOM 292 O ASP A 21 -18.510 -4.680 11.431 1.00 0.00 O ATOM 293 CB ASP A 21 -19.423 -7.517 10.714 1.00 0.00 C ATOM 294 CG ASP A 21 -20.134 -8.687 10.064 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.608 -8.532 8.919 1.00 0.00 O ATOM 296 OD2 ASP A 21 -20.216 -9.759 10.699 1.00 0.00 O ATOM 0 H ASP A 21 -18.669 -6.234 8.700 1.00 0.00 H new ATOM 0 HA ASP A 21 -21.104 -6.260 10.262 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -18.367 -7.541 10.443 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -19.477 -7.620 11.798 1.00 0.00 H new ATOM 301 N SER A 22 -20.656 -4.679 12.108 1.00 0.00 N ATOM 302 CA SER A 22 -20.448 -3.661 13.131 1.00 0.00 C ATOM 303 C SER A 22 -19.854 -4.274 14.395 1.00 0.00 C ATOM 304 O SER A 22 -20.408 -4.136 15.485 1.00 0.00 O ATOM 305 CB SER A 22 -21.768 -2.962 13.461 1.00 0.00 C ATOM 306 OG SER A 22 -21.575 -1.933 14.416 1.00 0.00 O ATOM 0 H SER A 22 -21.614 -5.023 12.044 1.00 0.00 H new ATOM 0 HA SER A 22 -19.744 -2.926 12.739 1.00 0.00 H new ATOM 0 HB2 SER A 22 -22.198 -2.542 12.552 1.00 0.00 H new ATOM 0 HB3 SER A 22 -22.482 -3.690 13.845 1.00 0.00 H new ATOM 0 HG SER A 22 -21.127 -2.300 15.207 1.00 0.00 H new ATOM 312 N GLY A 23 -18.721 -4.953 14.240 1.00 0.00 N ATOM 313 CA GLY A 23 -18.070 -5.579 15.377 1.00 0.00 C ATOM 314 C GLY A 23 -16.569 -5.693 15.195 1.00 0.00 C ATOM 315 O GLY A 23 -16.026 -5.255 14.181 1.00 0.00 O ATOM 0 H GLY A 23 -18.243 -5.081 13.348 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.281 -5.001 16.276 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.491 -6.573 15.531 1.00 0.00 H new ATOM 319 N ARG A 24 -15.898 -6.281 16.179 1.00 0.00 N ATOM 320 CA ARG A 24 -14.451 -6.448 16.124 1.00 0.00 C ATOM 321 C ARG A 24 -14.031 -7.118 14.820 1.00 0.00 C ATOM 322 O ARG A 24 -13.030 -6.742 14.212 1.00 0.00 O ATOM 323 CB ARG A 24 -13.967 -7.277 17.315 1.00 0.00 C ATOM 324 CG ARG A 24 -14.476 -6.773 18.656 1.00 0.00 C ATOM 325 CD ARG A 24 -13.358 -6.696 19.683 1.00 0.00 C ATOM 326 NE ARG A 24 -13.785 -7.176 20.995 1.00 0.00 N ATOM 327 CZ ARG A 24 -13.026 -7.115 22.083 1.00 0.00 C ATOM 328 NH1 ARG A 24 -11.807 -6.597 22.017 1.00 0.00 N ATOM 329 NH2 ARG A 24 -13.486 -7.573 23.240 1.00 0.00 N ATOM 0 H ARG A 24 -16.333 -6.650 17.024 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.994 -5.460 16.168 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.285 -8.311 17.180 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.877 -7.278 17.327 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.924 -5.787 18.529 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.261 -7.435 19.020 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.509 -7.287 19.340 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.015 -5.665 19.768 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.718 -7.580 21.080 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.450 -6.244 21.129 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.226 -6.551 22.854 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.423 -7.972 23.294 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.903 -7.526 24.075 1.00 0.00 H new ATOM 343 N ASN A 25 -14.803 -8.114 14.396 1.00 0.00 N ATOM 344 CA ASN A 25 -14.510 -8.837 13.164 1.00 0.00 C ATOM 345 C ASN A 25 -14.460 -7.885 11.973 1.00 0.00 C ATOM 346 O ASN A 25 -13.576 -7.984 11.123 1.00 0.00 O ATOM 347 CB ASN A 25 -15.563 -9.920 12.921 1.00 0.00 C ATOM 348 CG ASN A 25 -15.182 -11.248 13.547 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.002 -11.587 13.641 1.00 0.00 O ATOM 350 ND2 ASN A 25 -16.182 -12.007 13.979 1.00 0.00 N ATOM 0 H ASN A 25 -15.636 -8.438 14.888 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.533 -9.307 13.272 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.519 -9.591 13.328 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.702 -10.054 11.848 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.987 -12.911 14.409 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -17.145 -11.686 13.881 1.00 0.00 H new ATOM 357 N GLY A 26 -15.415 -6.962 11.919 1.00 0.00 N ATOM 358 CA GLY A 26 -15.461 -6.005 10.829 1.00 0.00 C ATOM 359 C GLY A 26 -14.293 -5.040 10.854 1.00 0.00 C ATOM 360 O GLY A 26 -13.632 -4.827 9.838 1.00 0.00 O ATOM 0 H GLY A 26 -16.158 -6.860 12.611 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.465 -6.541 9.880 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.393 -5.443 10.882 1.00 0.00 H new ATOM 364 N VAL A 27 -14.037 -4.453 12.019 1.00 0.00 N ATOM 365 CA VAL A 27 -12.941 -3.505 12.173 1.00 0.00 C ATOM 366 C VAL A 27 -11.605 -4.145 11.812 1.00 0.00 C ATOM 367 O VAL A 27 -10.804 -3.565 11.079 1.00 0.00 O ATOM 368 CB VAL A 27 -12.865 -2.963 13.613 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.738 -1.950 13.744 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.195 -2.349 14.022 1.00 0.00 C ATOM 0 H VAL A 27 -14.574 -4.618 12.870 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.141 -2.678 11.491 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.653 -3.795 14.285 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.700 -1.578 14.768 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.790 -2.427 13.496 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.916 -1.118 13.062 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.123 -1.971 15.042 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.440 -1.528 13.348 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.977 -3.107 13.970 1.00 0.00 H new ATOM 380 N LYS A 28 -11.372 -5.346 12.330 1.00 0.00 N ATOM 381 CA LYS A 28 -10.134 -6.069 12.062 1.00 0.00 C ATOM 382 C LYS A 28 -10.030 -6.439 10.586 1.00 0.00 C ATOM 383 O LYS A 28 -8.932 -6.622 10.057 1.00 0.00 O ATOM 384 CB LYS A 28 -10.060 -7.332 12.923 1.00 0.00 C ATOM 385 CG LYS A 28 -9.898 -7.049 14.406 1.00 0.00 C ATOM 386 CD LYS A 28 -10.528 -8.141 15.254 1.00 0.00 C ATOM 387 CE LYS A 28 -9.521 -8.747 16.219 1.00 0.00 C ATOM 388 NZ LYS A 28 -10.041 -9.989 16.856 1.00 0.00 N ATOM 0 H LYS A 28 -12.025 -5.840 12.938 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.298 -5.416 12.315 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.966 -7.919 12.771 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.223 -7.943 12.585 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.838 -6.965 14.648 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.357 -6.090 14.647 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.368 -7.730 15.814 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.928 -8.921 14.606 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.597 -8.972 15.686 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.274 -8.019 16.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.325 -10.371 17.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.909 -9.770 17.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.252 -10.694 16.121 1.00 0.00 H new ATOM 402 N LEU A 29 -11.177 -6.548 9.926 1.00 0.00 N ATOM 403 CA LEU A 29 -11.215 -6.896 8.509 1.00 0.00 C ATOM 404 C LEU A 29 -10.788 -5.712 7.647 1.00 0.00 C ATOM 405 O LEU A 29 -9.998 -5.864 6.715 1.00 0.00 O ATOM 406 CB LEU A 29 -12.621 -7.350 8.113 1.00 0.00 C ATOM 407 CG LEU A 29 -12.946 -8.823 8.364 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.446 -9.059 8.284 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.211 -9.709 7.369 1.00 0.00 C ATOM 0 H LEU A 29 -12.094 -6.401 10.349 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.515 -7.715 8.341 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.344 -6.741 8.656 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.763 -7.143 7.052 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.611 -9.083 9.368 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.659 -10.113 8.465 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.950 -8.452 9.036 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.806 -8.781 7.293 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.454 -10.754 7.563 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.515 -9.448 6.355 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.136 -9.561 7.475 1.00 0.00 H new ATOM 421 N ARG A 30 -11.315 -4.534 7.965 1.00 0.00 N ATOM 422 CA ARG A 30 -10.988 -3.325 7.220 1.00 0.00 C ATOM 423 C ARG A 30 -9.535 -2.919 7.452 1.00 0.00 C ATOM 424 O ARG A 30 -8.968 -2.140 6.687 1.00 0.00 O ATOM 425 CB ARG A 30 -11.919 -2.181 7.628 1.00 0.00 C ATOM 426 CG ARG A 30 -13.379 -2.435 7.291 1.00 0.00 C ATOM 427 CD ARG A 30 -14.042 -1.194 6.714 1.00 0.00 C ATOM 428 NE ARG A 30 -15.064 -0.654 7.607 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.042 0.149 7.203 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.131 0.503 5.929 1.00 0.00 N ATOM 431 NH2 ARG A 30 -16.935 0.599 8.076 1.00 0.00 N ATOM 0 H ARG A 30 -11.970 -4.392 8.734 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.124 -3.535 6.159 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.826 -2.013 8.701 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.595 -1.266 7.133 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.451 -3.254 6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.911 -2.749 8.189 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.285 -0.432 6.527 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.493 -1.438 5.752 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.025 -0.907 8.594 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.447 0.159 5.255 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.883 1.120 5.622 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.870 0.328 9.057 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.686 1.216 7.766 1.00 0.00 H new ATOM 445 N ALA A 31 -8.939 -3.454 8.513 1.00 0.00 N ATOM 446 CA ALA A 31 -7.553 -3.149 8.844 1.00 0.00 C ATOM 447 C ALA A 31 -6.596 -4.096 8.128 1.00 0.00 C ATOM 448 O ALA A 31 -5.698 -3.660 7.410 1.00 0.00 O ATOM 449 CB ALA A 31 -7.343 -3.222 10.349 1.00 0.00 C ATOM 0 H ALA A 31 -9.394 -4.100 9.157 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.339 -2.135 8.506 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.304 -2.992 10.583 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -7.994 -2.501 10.843 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.581 -4.226 10.701 1.00 0.00 H new ATOM 455 N ASN A 32 -6.795 -5.395 8.329 1.00 0.00 N ATOM 456 CA ASN A 32 -5.949 -6.404 7.702 1.00 0.00 C ATOM 457 C ASN A 32 -6.330 -6.601 6.238 1.00 0.00 C ATOM 458 O ASN A 32 -5.607 -7.246 5.479 1.00 0.00 O ATOM 459 CB ASN A 32 -6.061 -7.732 8.454 1.00 0.00 C ATOM 460 CG ASN A 32 -5.708 -7.597 9.922 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.622 -7.132 10.270 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.624 -8.006 10.791 1.00 0.00 N ATOM 0 H ASN A 32 -7.535 -5.773 8.921 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.917 -6.055 7.746 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.078 -8.114 8.361 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.401 -8.466 7.991 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.442 -7.942 11.792 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.510 -8.385 10.457 1.00 0.00 H new ATOM 469 N CYS A 33 -7.470 -6.040 5.849 1.00 0.00 N ATOM 470 CA CYS A 33 -7.948 -6.153 4.476 1.00 0.00 C ATOM 471 C CYS A 33 -8.564 -4.839 4.005 1.00 0.00 C ATOM 472 O CYS A 33 -9.757 -4.770 3.709 1.00 0.00 O ATOM 473 CB CYS A 33 -8.977 -7.281 4.364 1.00 0.00 C ATOM 474 SG CYS A 33 -8.632 -8.711 5.438 1.00 0.00 S ATOM 0 H CYS A 33 -8.080 -5.503 6.465 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.095 -6.383 3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -9.962 -6.885 4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.018 -7.619 3.329 1.00 0.00 H new ATOM 479 N LYS A 34 -7.742 -3.798 3.937 1.00 0.00 N ATOM 480 CA LYS A 34 -8.204 -2.485 3.501 1.00 0.00 C ATOM 481 C LYS A 34 -8.696 -2.533 2.058 1.00 0.00 C ATOM 482 O LYS A 34 -9.431 -1.652 1.612 1.00 0.00 O ATOM 483 CB LYS A 34 -7.078 -1.456 3.633 1.00 0.00 C ATOM 484 CG LYS A 34 -6.319 -1.550 4.945 1.00 0.00 C ATOM 485 CD LYS A 34 -5.985 -0.174 5.495 1.00 0.00 C ATOM 486 CE LYS A 34 -4.486 0.083 5.484 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.172 1.534 5.366 1.00 0.00 N ATOM 0 H LYS A 34 -6.752 -3.838 4.178 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.036 -2.189 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.378 -1.588 2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.499 -0.455 3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.916 -2.099 5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.400 -2.116 4.795 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.490 0.588 4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.362 -0.087 6.514 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.043 -0.311 6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.031 -0.456 4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.141 1.667 5.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.572 1.905 4.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.584 2.045 6.173 1.00 0.00 H new ATOM 501 N LYS A 35 -8.288 -3.570 1.333 1.00 0.00 N ATOM 502 CA LYS A 35 -8.689 -3.735 -0.059 1.00 0.00 C ATOM 503 C LYS A 35 -9.904 -4.651 -0.169 1.00 0.00 C ATOM 504 O LYS A 35 -10.922 -4.283 -0.758 1.00 0.00 O ATOM 505 CB LYS A 35 -7.531 -4.305 -0.881 1.00 0.00 C ATOM 506 CG LYS A 35 -7.898 -4.603 -2.324 1.00 0.00 C ATOM 507 CD LYS A 35 -7.535 -6.027 -2.710 1.00 0.00 C ATOM 508 CE LYS A 35 -8.662 -6.701 -3.478 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.148 -7.513 -4.616 1.00 0.00 N ATOM 0 H LYS A 35 -7.680 -4.308 1.687 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.957 -2.755 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.702 -3.597 -0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.177 -5.221 -0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.967 -4.448 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.383 -3.904 -2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.631 -6.021 -3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.310 -6.602 -1.812 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.230 -7.341 -2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.350 -5.943 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.946 -7.956 -5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.627 -6.898 -5.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.512 -8.252 -4.255 1.00 0.00 H new ATOM 523 N THR A 36 -9.792 -5.847 0.401 1.00 0.00 N ATOM 524 CA THR A 36 -10.881 -6.815 0.367 1.00 0.00 C ATOM 525 C THR A 36 -12.191 -6.185 0.827 1.00 0.00 C ATOM 526 O THR A 36 -13.271 -6.586 0.391 1.00 0.00 O ATOM 527 CB THR A 36 -10.574 -8.037 1.252 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.243 -8.502 1.001 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.567 -9.160 0.988 1.00 0.00 C ATOM 0 H THR A 36 -8.958 -6.168 0.892 1.00 0.00 H new ATOM 0 HA THR A 36 -10.982 -7.141 -0.668 1.00 0.00 H new ATOM 0 HB THR A 36 -10.662 -7.733 2.295 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.780 -7.868 0.414 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.330 -10.012 1.625 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.576 -8.812 1.208 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.507 -9.461 -0.058 1.00 0.00 H new ATOM 537 N CYS A 37 -12.090 -5.197 1.710 1.00 0.00 N ATOM 538 CA CYS A 37 -13.267 -4.511 2.229 1.00 0.00 C ATOM 539 C CYS A 37 -13.658 -3.344 1.327 1.00 0.00 C ATOM 540 O CYS A 37 -14.833 -2.994 1.222 1.00 0.00 O ATOM 541 CB CYS A 37 -13.003 -4.007 3.649 1.00 0.00 C ATOM 542 SG CYS A 37 -12.774 -5.332 4.878 1.00 0.00 S ATOM 0 H CYS A 37 -11.204 -4.853 2.081 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.093 -5.222 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.114 -3.377 3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.836 -3.377 3.960 1.00 0.00 H new ATOM 547 N GLY A 38 -12.664 -2.746 0.678 1.00 0.00 N ATOM 548 CA GLY A 38 -12.924 -1.625 -0.206 1.00 0.00 C ATOM 549 C GLY A 38 -12.741 -0.287 0.483 1.00 0.00 C ATOM 550 O GLY A 38 -13.715 0.361 0.867 1.00 0.00 O ATOM 0 H GLY A 38 -11.683 -3.018 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.256 -1.682 -1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.942 -1.697 -0.588 1.00 0.00 H new ATOM 554 N LEU A 39 -11.489 0.127 0.644 1.00 0.00 N ATOM 555 CA LEU A 39 -11.180 1.396 1.294 1.00 0.00 C ATOM 556 C LEU A 39 -10.196 2.210 0.460 1.00 0.00 C ATOM 557 O LEU A 39 -9.723 3.262 0.890 1.00 0.00 O ATOM 558 CB LEU A 39 -10.602 1.149 2.688 1.00 0.00 C ATOM 559 CG LEU A 39 -11.559 0.539 3.713 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.810 -0.389 4.657 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.273 1.633 4.494 1.00 0.00 C ATOM 0 H LEU A 39 -10.671 -0.398 0.333 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.106 1.964 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.739 0.491 2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.237 2.098 3.081 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.307 -0.046 3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.507 -0.814 5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.346 -1.193 4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.039 0.173 5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -12.950 1.180 5.219 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.538 2.245 5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.843 2.258 3.807 1.00 0.00 H new ATOM 573 N CYS A 40 -9.893 1.717 -0.737 1.00 0.00 N ATOM 574 CA CYS A 40 -8.967 2.398 -1.633 1.00 0.00 C ATOM 575 C CYS A 40 -9.579 3.690 -2.169 1.00 0.00 C ATOM 576 O CYS A 40 -10.426 4.303 -1.518 1.00 0.00 O ATOM 577 CB CYS A 40 -8.584 1.482 -2.797 1.00 0.00 C ATOM 578 SG CYS A 40 -8.143 -0.213 -2.295 1.00 0.00 S ATOM 0 H CYS A 40 -10.276 0.848 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.071 2.649 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.417 1.437 -3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.741 1.923 -3.330 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.837 -0.912 -3.348 1.00 0.00 H new