USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 355 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 12 CYS SG : rot 148:sc= 0.931 USER MOD Set 1.2: A 15 CYS SG : rot -56:sc= 0.905 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.82 X(o=0.12,f=0.069) USER MOD Set 1.4: A 35 CYS SG : rot 123:sc= 0.101 USER MOD Set 2.1: A 24 CYS SG : rot 143:sc= 2.33 USER MOD Set 2.2: A 26 THR OG1 : rot 74:sc= 1.08 USER MOD Set 2.3: A 27 CYS SG : rot -55:sc= 1.03 USER MOD Set 2.4: A 50 CYS SG : rot -138:sc= 1.38 USER MOD Set 2.5: A 53 CYS SG : rot 87:sc= 0.134 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl -108:sc= 0 (180deg=-0.65) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 173:sc= 0 (180deg=-0.0683) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.726 0.918 6.237 1.00 0.00 N ATOM 84 CA GLU A 9 -6.804 2.221 5.587 1.00 0.00 C ATOM 85 C GLU A 9 -7.822 2.201 4.450 1.00 0.00 C ATOM 86 O GLU A 9 -8.578 1.242 4.296 1.00 0.00 O ATOM 87 CB GLU A 9 -5.431 2.631 5.049 1.00 0.00 C ATOM 88 CG GLU A 9 -4.310 2.478 6.063 1.00 0.00 C ATOM 89 CD GLU A 9 -3.491 3.744 6.223 1.00 0.00 C ATOM 90 OE1 GLU A 9 -2.836 4.155 5.243 1.00 0.00 O ATOM 91 OE2 GLU A 9 -3.507 4.324 7.329 1.00 0.00 O ATOM 0 HA GLU A 9 -7.128 2.950 6.330 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.200 2.029 4.170 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.474 3.670 4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.734 2.199 7.028 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.655 1.663 5.755 1.00 0.00 H new ATOM 98 N ASP A 10 -7.835 3.267 3.657 1.00 0.00 N ATOM 99 CA ASP A 10 -8.759 3.373 2.534 1.00 0.00 C ATOM 100 C ASP A 10 -8.273 4.410 1.526 1.00 0.00 C ATOM 101 O ASP A 10 -9.068 4.999 0.793 1.00 0.00 O ATOM 102 CB ASP A 10 -10.158 3.743 3.030 1.00 0.00 C ATOM 103 CG ASP A 10 -10.937 2.537 3.517 1.00 0.00 C ATOM 104 OD1 ASP A 10 -10.918 1.499 2.823 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.567 2.631 4.591 1.00 0.00 O ATOM 0 H ASP A 10 -7.216 4.070 3.771 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.802 2.403 2.038 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.073 4.468 3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.710 4.227 2.224 1.00 0.00 H new ATOM 110 N PHE A 11 -6.963 4.629 1.496 1.00 0.00 N ATOM 111 CA PHE A 11 -6.370 5.597 0.580 1.00 0.00 C ATOM 112 C PHE A 11 -4.991 5.135 0.118 1.00 0.00 C ATOM 113 O PHE A 11 -4.219 4.574 0.896 1.00 0.00 O ATOM 114 CB PHE A 11 -6.263 6.967 1.251 1.00 0.00 C ATOM 115 CG PHE A 11 -7.517 7.385 1.965 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.561 7.976 1.272 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.652 7.185 3.330 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.715 8.362 1.927 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.805 7.568 3.990 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.838 8.156 3.287 1.00 0.00 C ATOM 0 H PHE A 11 -6.291 4.149 2.095 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.018 5.678 -0.293 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.438 6.951 1.963 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.018 7.714 0.496 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.472 8.137 0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.847 6.725 3.884 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.520 8.825 1.376 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.898 7.408 5.054 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.740 8.454 3.800 1.00 0.00 H new ATOM 130 N CYS A 12 -4.689 5.374 -1.153 1.00 0.00 N ATOM 131 CA CYS A 12 -3.404 4.983 -1.721 1.00 0.00 C ATOM 132 C CYS A 12 -2.251 5.501 -0.866 1.00 0.00 C ATOM 133 O CYS A 12 -2.267 6.644 -0.411 1.00 0.00 O ATOM 134 CB CYS A 12 -3.272 5.512 -3.150 1.00 0.00 C ATOM 135 SG CYS A 12 -1.789 4.922 -4.028 1.00 0.00 S ATOM 0 H CYS A 12 -5.317 5.837 -1.810 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.359 3.894 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.156 5.221 -3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.255 6.602 -3.122 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.049 4.818 -5.297 1.00 0.00 H new ATOM 140 N SER A 13 -1.252 4.651 -0.653 1.00 0.00 N ATOM 141 CA SER A 13 -0.092 5.021 0.150 1.00 0.00 C ATOM 142 C SER A 13 1.043 5.527 -0.736 1.00 0.00 C ATOM 143 O SER A 13 2.214 5.242 -0.487 1.00 0.00 O ATOM 144 CB SER A 13 0.385 3.825 0.976 1.00 0.00 C ATOM 145 OG SER A 13 0.746 4.223 2.288 1.00 0.00 O ATOM 0 H SER A 13 -1.222 3.702 -1.025 1.00 0.00 H new ATOM 0 HA SER A 13 -0.389 5.824 0.824 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.404 3.074 1.024 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.239 3.358 0.486 1.00 0.00 H new ATOM 0 HG SER A 13 1.046 3.441 2.796 1.00 0.00 H new ATOM 151 N VAL A 14 0.686 6.280 -1.771 1.00 0.00 N ATOM 152 CA VAL A 14 1.673 6.828 -2.694 1.00 0.00 C ATOM 153 C VAL A 14 1.200 8.153 -3.282 1.00 0.00 C ATOM 154 O VAL A 14 1.957 9.122 -3.345 1.00 0.00 O ATOM 155 CB VAL A 14 1.971 5.847 -3.843 1.00 0.00 C ATOM 156 CG1 VAL A 14 2.978 6.449 -4.811 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.475 4.521 -3.294 1.00 0.00 C ATOM 0 H VAL A 14 -0.279 6.525 -1.992 1.00 0.00 H new ATOM 0 HA VAL A 14 2.585 6.993 -2.121 1.00 0.00 H new ATOM 0 HB VAL A 14 1.045 5.661 -4.388 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.176 5.742 -5.616 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.574 7.371 -5.229 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.906 6.666 -4.282 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.681 3.840 -4.120 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.389 4.687 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.717 4.085 -2.644 1.00 0.00 H new ATOM 167 N CYS A 15 -0.057 8.189 -3.710 1.00 0.00 N ATOM 168 CA CYS A 15 -0.633 9.395 -4.293 1.00 0.00 C ATOM 169 C CYS A 15 -1.775 9.924 -3.430 1.00 0.00 C ATOM 170 O CYS A 15 -2.095 11.112 -3.467 1.00 0.00 O ATOM 171 CB CYS A 15 -1.138 9.111 -5.709 1.00 0.00 C ATOM 172 SG CYS A 15 -2.558 7.972 -5.778 1.00 0.00 S ATOM 0 H CYS A 15 -0.697 7.396 -3.664 1.00 0.00 H new ATOM 0 HA CYS A 15 0.147 10.155 -4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.419 10.054 -6.179 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.321 8.693 -6.297 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.251 6.859 -5.181 1.00 0.00 H new ATOM 177 N ARG A 16 -2.385 9.033 -2.655 1.00 0.00 N ATOM 178 CA ARG A 16 -3.492 9.410 -1.784 1.00 0.00 C ATOM 179 C ARG A 16 -4.675 9.925 -2.599 1.00 0.00 C ATOM 180 O ARG A 16 -4.817 11.129 -2.814 1.00 0.00 O ATOM 181 CB ARG A 16 -3.043 10.478 -0.786 1.00 0.00 C ATOM 182 CG ARG A 16 -2.713 9.926 0.591 1.00 0.00 C ATOM 183 CD ARG A 16 -3.952 9.841 1.468 1.00 0.00 C ATOM 184 NE ARG A 16 -3.619 9.537 2.858 1.00 0.00 N ATOM 185 CZ ARG A 16 -3.207 10.449 3.731 1.00 0.00 C ATOM 186 NH1 ARG A 16 -3.078 11.715 3.360 1.00 0.00 N ATOM 187 NH2 ARG A 16 -2.923 10.095 4.978 1.00 0.00 N ATOM 0 H ARG A 16 -2.132 8.046 -2.612 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.809 8.522 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.165 10.988 -1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.830 11.226 -0.689 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.268 8.936 0.490 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.969 10.562 1.071 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.493 10.786 1.423 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.620 9.072 1.079 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.708 8.572 3.175 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.295 11.990 2.402 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.761 12.414 4.032 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.021 9.122 5.267 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.607 10.796 5.648 1.00 0.00 H new ATOM 201 N LYS A 17 -5.521 9.005 -3.051 1.00 0.00 N ATOM 202 CA LYS A 17 -6.691 9.365 -3.842 1.00 0.00 C ATOM 203 C LYS A 17 -7.885 8.489 -3.476 1.00 0.00 C ATOM 204 O LYS A 17 -7.781 7.605 -2.625 1.00 0.00 O ATOM 205 CB LYS A 17 -6.385 9.229 -5.335 1.00 0.00 C ATOM 206 CG LYS A 17 -5.954 10.531 -5.988 1.00 0.00 C ATOM 207 CD LYS A 17 -7.103 11.523 -6.067 1.00 0.00 C ATOM 208 CE LYS A 17 -7.209 12.144 -7.451 1.00 0.00 C ATOM 209 NZ LYS A 17 -7.961 13.429 -7.426 1.00 0.00 N ATOM 0 H LYS A 17 -5.418 8.004 -2.883 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.942 10.403 -3.622 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.598 8.487 -5.470 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.271 8.852 -5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.133 10.969 -5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.577 10.329 -6.991 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.038 11.019 -5.821 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.959 12.308 -5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.209 12.316 -7.849 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.705 11.446 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.011 13.821 -8.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.924 13.261 -7.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.474 14.104 -6.803 1.00 0.00 H new ATOM 223 N SER A 18 -9.018 8.738 -4.125 1.00 0.00 N ATOM 224 CA SER A 18 -10.232 7.973 -3.866 1.00 0.00 C ATOM 225 C SER A 18 -10.511 6.996 -5.003 1.00 0.00 C ATOM 226 O SER A 18 -10.161 7.249 -6.155 1.00 0.00 O ATOM 227 CB SER A 18 -11.424 8.915 -3.683 1.00 0.00 C ATOM 228 OG SER A 18 -11.879 9.410 -4.930 1.00 0.00 O ATOM 0 H SER A 18 -9.120 9.464 -4.834 1.00 0.00 H new ATOM 0 HA SER A 18 -10.084 7.403 -2.949 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.234 8.387 -3.180 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.138 9.748 -3.040 1.00 0.00 H new ATOM 0 HG SER A 18 -12.642 10.008 -4.786 1.00 0.00 H new ATOM 234 N GLY A 19 -11.146 5.876 -4.671 1.00 0.00 N ATOM 235 CA GLY A 19 -11.462 4.876 -5.674 1.00 0.00 C ATOM 236 C GLY A 19 -11.182 3.465 -5.195 1.00 0.00 C ATOM 237 O GLY A 19 -11.296 3.173 -4.006 1.00 0.00 O ATOM 0 H GLY A 19 -11.447 5.643 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.513 4.961 -5.949 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.880 5.073 -6.575 1.00 0.00 H new ATOM 241 N GLN A 20 -10.815 2.589 -6.125 1.00 0.00 N ATOM 242 CA GLN A 20 -10.520 1.201 -5.791 1.00 0.00 C ATOM 243 C GLN A 20 -9.057 1.036 -5.390 1.00 0.00 C ATOM 244 O GLN A 20 -8.156 1.507 -6.084 1.00 0.00 O ATOM 245 CB GLN A 20 -10.841 0.289 -6.977 1.00 0.00 C ATOM 246 CG GLN A 20 -12.277 -0.211 -6.987 1.00 0.00 C ATOM 247 CD GLN A 20 -13.129 0.483 -8.031 1.00 0.00 C ATOM 248 OE1 GLN A 20 -13.232 0.025 -9.169 1.00 0.00 O ATOM 249 NE2 GLN A 20 -13.746 1.594 -7.648 1.00 0.00 N ATOM 0 H GLN A 20 -10.715 2.816 -7.114 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.145 0.918 -4.944 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.646 0.829 -7.904 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.167 -0.567 -6.960 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.283 -1.285 -7.174 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.718 -0.057 -6.002 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.632 1.938 -6.694 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.334 2.104 -8.307 1.00 0.00 H new ATOM 258 N LEU A 21 -8.829 0.366 -4.266 1.00 0.00 N ATOM 259 CA LEU A 21 -7.475 0.139 -3.772 1.00 0.00 C ATOM 260 C LEU A 21 -7.255 -1.334 -3.444 1.00 0.00 C ATOM 261 O LEU A 21 -8.189 -2.044 -3.069 1.00 0.00 O ATOM 262 CB LEU A 21 -7.215 0.994 -2.530 1.00 0.00 C ATOM 263 CG LEU A 21 -6.463 2.305 -2.764 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.898 3.357 -1.755 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.960 2.079 -2.687 1.00 0.00 C ATOM 0 H LEU A 21 -9.564 -0.030 -3.679 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.775 0.426 -4.557 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.174 1.226 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.650 0.397 -1.814 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.705 2.667 -3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.352 4.283 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.968 3.540 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.686 3.003 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.441 3.023 -2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.700 1.693 -1.701 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.661 1.359 -3.449 1.00 0.00 H new ATOM 277 N LEU A 22 -6.014 -1.787 -3.586 1.00 0.00 N ATOM 278 CA LEU A 22 -5.670 -3.176 -3.303 1.00 0.00 C ATOM 279 C LEU A 22 -5.380 -3.373 -1.819 1.00 0.00 C ATOM 280 O LEU A 22 -4.984 -2.438 -1.124 1.00 0.00 O ATOM 281 CB LEU A 22 -4.456 -3.600 -4.132 1.00 0.00 C ATOM 282 CG LEU A 22 -4.345 -5.092 -4.445 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.565 -5.568 -5.218 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.071 -5.381 -5.225 1.00 0.00 C ATOM 0 H LEU A 22 -5.230 -1.213 -3.895 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.523 -3.799 -3.574 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.475 -3.052 -5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.554 -3.292 -3.603 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.302 -5.638 -3.503 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.468 -6.632 -5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.462 -5.398 -4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.641 -5.015 -6.154 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.009 -6.448 -5.439 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.083 -4.824 -6.162 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.206 -5.079 -4.634 1.00 0.00 H new ATOM 296 N MET A 23 -5.578 -4.597 -1.340 1.00 0.00 N ATOM 297 CA MET A 23 -5.334 -4.918 0.061 1.00 0.00 C ATOM 298 C MET A 23 -4.279 -6.012 0.194 1.00 0.00 C ATOM 299 O MET A 23 -4.285 -6.988 -0.557 1.00 0.00 O ATOM 300 CB MET A 23 -6.633 -5.361 0.738 1.00 0.00 C ATOM 301 CG MET A 23 -7.734 -4.315 0.684 1.00 0.00 C ATOM 302 SD MET A 23 -8.491 -4.019 2.293 1.00 0.00 S ATOM 303 CE MET A 23 -9.123 -2.358 2.070 1.00 0.00 C ATOM 0 H MET A 23 -5.907 -5.382 -1.902 1.00 0.00 H new ATOM 0 HA MET A 23 -4.963 -4.019 0.554 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.988 -6.275 0.262 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.425 -5.604 1.780 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.323 -3.380 0.303 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.501 -4.637 -0.020 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.521 -1.659 2.651 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.075 -2.089 1.015 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.158 -2.314 2.409 1.00 0.00 H new ATOM 313 N CYS A 24 -3.375 -5.843 1.152 1.00 0.00 N ATOM 314 CA CYS A 24 -2.313 -6.815 1.382 1.00 0.00 C ATOM 315 C CYS A 24 -2.808 -7.965 2.254 1.00 0.00 C ATOM 316 O CYS A 24 -3.631 -7.769 3.149 1.00 0.00 O ATOM 317 CB CYS A 24 -1.110 -6.140 2.044 1.00 0.00 C ATOM 318 SG CYS A 24 0.301 -7.255 2.335 1.00 0.00 S ATOM 0 H CYS A 24 -3.356 -5.041 1.782 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.009 -7.219 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.781 -5.311 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.425 -5.714 2.996 1.00 0.00 H new ATOM 0 HG CYS A 24 1.412 -6.611 2.134 1.00 0.00 H new ATOM 323 N ASP A 25 -2.301 -9.163 1.987 1.00 0.00 N ATOM 324 CA ASP A 25 -2.690 -10.345 2.747 1.00 0.00 C ATOM 325 C ASP A 25 -1.694 -10.621 3.869 1.00 0.00 C ATOM 326 O ASP A 25 -1.314 -11.768 4.109 1.00 0.00 O ATOM 327 CB ASP A 25 -2.789 -11.561 1.825 1.00 0.00 C ATOM 328 CG ASP A 25 -3.968 -12.452 2.166 1.00 0.00 C ATOM 329 OD1 ASP A 25 -4.221 -12.667 3.370 1.00 0.00 O ATOM 330 OD2 ASP A 25 -4.638 -12.933 1.228 1.00 0.00 O ATOM 0 H ASP A 25 -1.619 -9.342 1.250 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.667 -10.156 3.191 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.879 -11.224 0.792 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.868 -12.140 1.892 1.00 0.00 H new ATOM 335 N THR A 26 -1.273 -9.563 4.555 1.00 0.00 N ATOM 336 CA THR A 26 -0.320 -9.690 5.649 1.00 0.00 C ATOM 337 C THR A 26 -0.356 -8.465 6.556 1.00 0.00 C ATOM 338 O THR A 26 -0.764 -8.550 7.715 1.00 0.00 O ATOM 339 CB THR A 26 1.115 -9.884 5.125 1.00 0.00 C ATOM 340 OG1 THR A 26 1.113 -9.922 3.693 1.00 0.00 O ATOM 341 CG2 THR A 26 1.722 -11.168 5.670 1.00 0.00 C ATOM 0 H THR A 26 -1.578 -8.607 4.371 1.00 0.00 H new ATOM 0 HA THR A 26 -0.612 -10.571 6.221 1.00 0.00 H new ATOM 0 HB THR A 26 1.719 -9.043 5.465 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.971 -9.018 3.342 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.736 -11.283 5.286 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.749 -11.124 6.759 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.117 -12.018 5.356 1.00 0.00 H new ATOM 349 N CYS A 27 0.071 -7.326 6.021 1.00 0.00 N ATOM 350 CA CYS A 27 0.087 -6.083 6.781 1.00 0.00 C ATOM 351 C CYS A 27 -1.244 -5.348 6.652 1.00 0.00 C ATOM 352 O CYS A 27 -2.217 -5.893 6.131 1.00 0.00 O ATOM 353 CB CYS A 27 1.227 -5.182 6.302 1.00 0.00 C ATOM 354 SG CYS A 27 0.994 -4.518 4.622 1.00 0.00 S ATOM 0 H CYS A 27 0.411 -7.239 5.063 1.00 0.00 H new ATOM 0 HA CYS A 27 0.245 -6.331 7.831 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.335 -4.350 6.998 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.159 -5.746 6.332 1.00 0.00 H new ATOM 0 HG CYS A 27 0.789 -5.498 3.793 1.00 0.00 H new ATOM 359 N SER A 28 -1.279 -4.109 7.130 1.00 0.00 N ATOM 360 CA SER A 28 -2.491 -3.300 7.071 1.00 0.00 C ATOM 361 C SER A 28 -2.256 -2.025 6.267 1.00 0.00 C ATOM 362 O SER A 28 -2.269 -0.922 6.815 1.00 0.00 O ATOM 363 CB SER A 28 -2.963 -2.947 8.483 1.00 0.00 C ATOM 364 OG SER A 28 -3.395 -4.103 9.180 1.00 0.00 O ATOM 0 H SER A 28 -0.482 -3.643 7.563 1.00 0.00 H new ATOM 0 HA SER A 28 -3.264 -3.885 6.573 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.152 -2.469 9.032 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.778 -2.226 8.428 1.00 0.00 H new ATOM 0 HG SER A 28 -3.690 -3.851 10.080 1.00 0.00 H new ATOM 370 N ARG A 29 -2.040 -2.184 4.966 1.00 0.00 N ATOM 371 CA ARG A 29 -1.800 -1.047 4.086 1.00 0.00 C ATOM 372 C ARG A 29 -2.385 -1.299 2.699 1.00 0.00 C ATOM 373 O ARG A 29 -2.346 -2.420 2.192 1.00 0.00 O ATOM 374 CB ARG A 29 -0.300 -0.768 3.976 1.00 0.00 C ATOM 375 CG ARG A 29 0.320 -0.256 5.265 1.00 0.00 C ATOM 376 CD ARG A 29 1.029 -1.368 6.023 1.00 0.00 C ATOM 377 NE ARG A 29 1.447 -0.941 7.356 1.00 0.00 N ATOM 378 CZ ARG A 29 2.397 -1.550 8.057 1.00 0.00 C ATOM 379 NH1 ARG A 29 3.025 -2.604 7.555 1.00 0.00 N ATOM 380 NH2 ARG A 29 2.722 -1.102 9.263 1.00 0.00 N ATOM 0 H ARG A 29 -2.026 -3.090 4.497 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.294 -0.176 4.516 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.210 -1.683 3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.132 -0.036 3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.029 0.540 5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.456 0.178 5.896 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.365 -2.228 6.109 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.901 -1.694 5.457 1.00 0.00 H new ATOM 0 HE ARG A 29 0.985 -0.132 7.771 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.779 -2.950 6.627 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.754 -3.069 8.096 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.242 -0.290 9.652 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.451 -1.570 9.801 1.00 0.00 H new ATOM 394 N VAL A 30 -2.927 -0.249 2.091 1.00 0.00 N ATOM 395 CA VAL A 30 -3.519 -0.356 0.763 1.00 0.00 C ATOM 396 C VAL A 30 -2.635 0.305 -0.288 1.00 0.00 C ATOM 397 O VAL A 30 -1.901 1.249 0.007 1.00 0.00 O ATOM 398 CB VAL A 30 -4.918 0.288 0.719 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.920 -0.558 1.490 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.870 1.705 1.270 1.00 0.00 C ATOM 0 H VAL A 30 -2.968 0.686 2.497 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.609 -1.419 0.541 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.243 0.337 -0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.902 -0.087 1.448 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.975 -1.552 1.046 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.602 -0.642 2.529 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.867 2.144 1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.523 1.682 2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.185 2.305 0.671 1.00 0.00 H new ATOM 410 N TYR A 31 -2.708 -0.198 -1.515 1.00 0.00 N ATOM 411 CA TYR A 31 -1.913 0.342 -2.611 1.00 0.00 C ATOM 412 C TYR A 31 -2.642 0.188 -3.942 1.00 0.00 C ATOM 413 O TYR A 31 -3.179 -0.877 -4.249 1.00 0.00 O ATOM 414 CB TYR A 31 -0.555 -0.359 -2.677 1.00 0.00 C ATOM 415 CG TYR A 31 0.198 -0.345 -1.366 1.00 0.00 C ATOM 416 CD1 TYR A 31 0.955 0.758 -0.989 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.153 -1.434 -0.505 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.645 0.775 0.208 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.839 -1.425 0.695 1.00 0.00 C ATOM 420 CZ TYR A 31 1.584 -0.319 1.046 1.00 0.00 C ATOM 421 OH TYR A 31 2.269 -0.306 2.239 1.00 0.00 O ATOM 0 H TYR A 31 -3.310 -0.979 -1.776 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.758 1.405 -2.424 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.704 -1.392 -2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.055 0.121 -3.442 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.005 1.616 -1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.428 -2.303 -0.778 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.229 1.640 0.486 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.792 -2.279 1.354 1.00 0.00 H new ATOM 0 HH TYR A 31 2.120 -1.152 2.711 1.00 0.00 H new ATOM 431 N HIS A 32 -2.657 1.259 -4.729 1.00 0.00 N ATOM 432 CA HIS A 32 -3.319 1.243 -6.029 1.00 0.00 C ATOM 433 C HIS A 32 -2.747 0.143 -6.918 1.00 0.00 C ATOM 434 O HIS A 32 -1.847 -0.593 -6.510 1.00 0.00 O ATOM 435 CB HIS A 32 -3.170 2.601 -6.717 1.00 0.00 C ATOM 436 CG HIS A 32 -4.258 3.570 -6.372 1.00 0.00 C ATOM 437 ND1 HIS A 32 -4.090 4.938 -6.420 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.535 3.363 -5.972 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.216 5.530 -6.064 1.00 0.00 C ATOM 440 NE2 HIS A 32 -6.109 4.597 -5.787 1.00 0.00 N ATOM 0 H HIS A 32 -2.219 2.148 -4.490 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.378 1.040 -5.867 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.208 3.034 -6.442 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.156 2.452 -7.797 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.013 2.406 -5.826 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.379 6.596 -6.009 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.069 4.765 -5.485 1.00 0.00 H new ATOM 448 N LEU A 33 -3.274 0.037 -8.132 1.00 0.00 N ATOM 449 CA LEU A 33 -2.816 -0.974 -9.079 1.00 0.00 C ATOM 450 C LEU A 33 -1.689 -0.432 -9.952 1.00 0.00 C ATOM 451 O LEU A 33 -0.860 -1.190 -10.455 1.00 0.00 O ATOM 452 CB LEU A 33 -3.977 -1.442 -9.958 1.00 0.00 C ATOM 453 CG LEU A 33 -4.871 -2.532 -9.365 1.00 0.00 C ATOM 454 CD1 LEU A 33 -6.037 -2.830 -10.294 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.065 -3.795 -9.096 1.00 0.00 C ATOM 0 H LEU A 33 -4.019 0.638 -8.484 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.435 -1.822 -8.510 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.599 -0.578 -10.194 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.569 -1.808 -10.900 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.271 -2.171 -8.417 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.662 -3.608 -9.855 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.629 -1.926 -10.436 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.657 -3.170 -11.257 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.717 -4.560 -8.674 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.636 -4.159 -10.030 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.264 -3.572 -8.391 1.00 0.00 H new ATOM 467 N ASP A 34 -1.664 0.885 -10.127 1.00 0.00 N ATOM 468 CA ASP A 34 -0.637 1.530 -10.936 1.00 0.00 C ATOM 469 C ASP A 34 0.447 2.140 -10.053 1.00 0.00 C ATOM 470 O ASP A 34 1.560 2.400 -10.510 1.00 0.00 O ATOM 471 CB ASP A 34 -1.260 2.611 -11.821 1.00 0.00 C ATOM 472 CG ASP A 34 -2.603 2.193 -12.387 1.00 0.00 C ATOM 473 OD1 ASP A 34 -2.671 1.123 -13.027 1.00 0.00 O ATOM 474 OD2 ASP A 34 -3.586 2.937 -12.188 1.00 0.00 O ATOM 0 H ASP A 34 -2.344 1.527 -9.719 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.179 0.771 -11.570 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.382 3.526 -11.241 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.580 2.842 -12.641 1.00 0.00 H new ATOM 479 N CYS A 35 0.114 2.366 -8.787 1.00 0.00 N ATOM 480 CA CYS A 35 1.057 2.947 -7.840 1.00 0.00 C ATOM 481 C CYS A 35 1.713 1.862 -6.990 1.00 0.00 C ATOM 482 O CYS A 35 1.624 1.881 -5.762 1.00 0.00 O ATOM 483 CB CYS A 35 0.349 3.958 -6.937 1.00 0.00 C ATOM 484 SG CYS A 35 -0.710 5.140 -7.832 1.00 0.00 S ATOM 0 H CYS A 35 -0.803 2.155 -8.393 1.00 0.00 H new ATOM 0 HA CYS A 35 1.834 3.459 -8.408 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.260 3.418 -6.212 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.099 4.513 -6.373 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.923 5.074 -7.368 1.00 0.00 H new ATOM 489 N LEU A 36 2.371 0.917 -7.653 1.00 0.00 N ATOM 490 CA LEU A 36 3.043 -0.177 -6.960 1.00 0.00 C ATOM 491 C LEU A 36 4.534 -0.191 -7.281 1.00 0.00 C ATOM 492 O LEU A 36 5.029 0.664 -8.015 1.00 0.00 O ATOM 493 CB LEU A 36 2.413 -1.516 -7.348 1.00 0.00 C ATOM 494 CG LEU A 36 1.095 -1.863 -6.655 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.564 -3.198 -7.156 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.279 -1.894 -5.144 1.00 0.00 C ATOM 0 H LEU A 36 2.453 0.886 -8.669 1.00 0.00 H new ATOM 0 HA LEU A 36 2.923 -0.023 -5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.246 -1.518 -8.425 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.131 -2.308 -7.136 1.00 0.00 H new ATOM 0 HG LEU A 36 0.365 -1.091 -6.897 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.374 -3.429 -6.652 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.394 -3.142 -8.231 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.292 -3.982 -6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.331 -2.143 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.024 -2.646 -4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.614 -0.916 -4.798 1.00 0.00 H new ATOM 508 N ASP A 37 5.243 -1.169 -6.728 1.00 0.00 N ATOM 509 CA ASP A 37 6.677 -1.297 -6.958 1.00 0.00 C ATOM 510 C ASP A 37 7.107 -2.760 -6.909 1.00 0.00 C ATOM 511 O ASP A 37 7.351 -3.325 -5.843 1.00 0.00 O ATOM 512 CB ASP A 37 7.456 -0.489 -5.920 1.00 0.00 C ATOM 513 CG ASP A 37 8.308 0.595 -6.550 1.00 0.00 C ATOM 514 OD1 ASP A 37 7.737 1.599 -7.025 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.547 0.441 -6.567 1.00 0.00 O ATOM 0 H ASP A 37 4.848 -1.884 -6.118 1.00 0.00 H new ATOM 0 HA ASP A 37 6.897 -0.905 -7.951 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.757 -0.035 -5.218 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.094 -1.160 -5.345 1.00 0.00 H new ATOM 520 N PRO A 38 7.201 -3.390 -8.089 1.00 0.00 N ATOM 521 CA PRO A 38 6.912 -2.728 -9.365 1.00 0.00 C ATOM 522 C PRO A 38 5.428 -2.420 -9.536 1.00 0.00 C ATOM 523 O PRO A 38 4.580 -2.900 -8.783 1.00 0.00 O ATOM 524 CB PRO A 38 7.369 -3.751 -10.407 1.00 0.00 C ATOM 525 CG PRO A 38 7.275 -5.066 -9.714 1.00 0.00 C ATOM 526 CD PRO A 38 7.595 -4.797 -8.270 1.00 0.00 C ATOM 0 HA PRO A 38 7.413 -1.764 -9.446 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.734 -3.724 -11.293 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.388 -3.550 -10.739 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.277 -5.492 -9.820 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.975 -5.783 -10.142 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.039 -5.458 -7.605 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.653 -4.948 -8.058 1.00 0.00 H new ATOM 534 N PRO A 39 5.105 -1.602 -10.548 1.00 0.00 N ATOM 535 CA PRO A 39 3.722 -1.214 -10.842 1.00 0.00 C ATOM 536 C PRO A 39 2.897 -2.375 -11.387 1.00 0.00 C ATOM 537 O PRO A 39 3.439 -3.318 -11.965 1.00 0.00 O ATOM 538 CB PRO A 39 3.878 -0.123 -11.905 1.00 0.00 C ATOM 539 CG PRO A 39 5.184 -0.416 -12.558 1.00 0.00 C ATOM 540 CD PRO A 39 6.064 -0.994 -11.485 1.00 0.00 C ATOM 0 HA PRO A 39 3.192 -0.885 -9.948 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.060 -0.152 -12.625 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.873 0.870 -11.457 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.059 -1.120 -13.381 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.623 0.490 -12.976 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.756 -1.734 -11.888 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.666 -0.225 -11.001 1.00 0.00 H new ATOM 548 N LEU A 40 1.584 -2.300 -11.200 1.00 0.00 N ATOM 549 CA LEU A 40 0.683 -3.345 -11.674 1.00 0.00 C ATOM 550 C LEU A 40 -0.314 -2.788 -12.685 1.00 0.00 C ATOM 551 O LEU A 40 -0.305 -1.595 -12.989 1.00 0.00 O ATOM 552 CB LEU A 40 -0.065 -3.974 -10.497 1.00 0.00 C ATOM 553 CG LEU A 40 0.492 -5.301 -9.980 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.322 -5.796 -8.795 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.507 -6.342 -11.090 1.00 0.00 C ATOM 0 H LEU A 40 1.120 -1.527 -10.724 1.00 0.00 H new ATOM 0 HA LEU A 40 1.283 -4.110 -12.167 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.072 -3.260 -9.673 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.103 -4.129 -10.793 1.00 0.00 H new ATOM 0 HG LEU A 40 1.517 -5.138 -9.648 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.089 -6.741 -8.441 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.282 -5.059 -7.993 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.358 -5.943 -9.101 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.906 -7.280 -10.704 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.508 -6.502 -11.453 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.134 -5.991 -11.910 1.00 0.00 H new ATOM 567 N LYS A 41 -1.173 -3.659 -13.202 1.00 0.00 N ATOM 568 CA LYS A 41 -2.180 -3.255 -14.177 1.00 0.00 C ATOM 569 C LYS A 41 -3.522 -3.917 -13.880 1.00 0.00 C ATOM 570 O LYS A 41 -4.469 -3.258 -13.449 1.00 0.00 O ATOM 571 CB LYS A 41 -1.723 -3.615 -15.592 1.00 0.00 C ATOM 572 CG LYS A 41 -2.711 -3.210 -16.672 1.00 0.00 C ATOM 573 CD LYS A 41 -2.017 -2.972 -18.002 1.00 0.00 C ATOM 574 CE LYS A 41 -2.999 -3.031 -19.162 1.00 0.00 C ATOM 575 NZ LYS A 41 -3.270 -4.432 -19.589 1.00 0.00 N ATOM 0 H LYS A 41 -1.193 -4.650 -12.962 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.305 -2.174 -14.106 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.765 -3.134 -15.789 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.557 -4.691 -15.648 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.464 -3.989 -16.788 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.234 -2.304 -16.366 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.526 -1.999 -17.988 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.237 -3.720 -18.146 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.934 -2.553 -18.871 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.601 -2.465 -20.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.944 -4.429 -20.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.382 -4.881 -19.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.674 -4.966 -18.793 1.00 0.00 H new ATOM 589 N THR A 42 -3.596 -5.224 -14.111 1.00 0.00 N ATOM 590 CA THR A 42 -4.821 -5.975 -13.868 1.00 0.00 C ATOM 591 C THR A 42 -4.819 -6.593 -12.475 1.00 0.00 C ATOM 592 O THR A 42 -3.940 -6.309 -11.661 1.00 0.00 O ATOM 593 CB THR A 42 -5.012 -7.091 -14.913 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.077 -8.148 -14.676 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.829 -6.550 -16.322 1.00 0.00 C ATOM 0 H THR A 42 -2.821 -5.784 -14.466 1.00 0.00 H new ATOM 0 HA THR A 42 -5.647 -5.268 -13.947 1.00 0.00 H new ATOM 0 HB THR A 42 -6.027 -7.477 -14.819 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.206 -8.854 -15.343 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.969 -7.356 -17.042 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.562 -5.766 -16.509 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.825 -6.140 -16.427 1.00 0.00 H new ATOM 603 N ILE A 43 -5.809 -7.439 -12.207 1.00 0.00 N ATOM 604 CA ILE A 43 -5.919 -8.099 -10.912 1.00 0.00 C ATOM 605 C ILE A 43 -4.840 -9.163 -10.743 1.00 0.00 C ATOM 606 O ILE A 43 -4.819 -10.177 -11.441 1.00 0.00 O ATOM 607 CB ILE A 43 -7.302 -8.752 -10.729 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.409 -7.707 -10.885 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.392 -9.429 -9.370 1.00 0.00 C ATOM 610 CD1 ILE A 43 -9.785 -8.307 -11.065 1.00 0.00 C ATOM 0 H ILE A 43 -6.546 -7.683 -12.869 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.787 -7.328 -10.153 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.434 -9.511 -11.500 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.415 -7.062 -10.006 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -8.182 -7.075 -11.743 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.375 -9.886 -9.255 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.623 -10.198 -9.295 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.242 -8.689 -8.584 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.519 -7.508 -11.169 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -9.796 -8.929 -11.960 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.033 -8.916 -10.196 1.00 0.00 H new ATOM 622 N PRO A 44 -3.923 -8.929 -9.793 1.00 0.00 N ATOM 623 CA PRO A 44 -2.824 -9.857 -9.508 1.00 0.00 C ATOM 624 C PRO A 44 -3.311 -11.149 -8.859 1.00 0.00 C ATOM 625 O PRO A 44 -3.303 -11.282 -7.635 1.00 0.00 O ATOM 626 CB PRO A 44 -1.939 -9.072 -8.537 1.00 0.00 C ATOM 627 CG PRO A 44 -2.861 -8.101 -7.884 1.00 0.00 C ATOM 628 CD PRO A 44 -3.887 -7.741 -8.923 1.00 0.00 C ATOM 0 HA PRO A 44 -2.309 -10.171 -10.416 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.474 -9.731 -7.804 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.132 -8.560 -9.062 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.333 -8.541 -7.006 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.321 -7.217 -7.546 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.860 -7.542 -8.475 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.602 -6.846 -9.476 1.00 0.00 H new ATOM 636 N LYS A 45 -3.733 -12.099 -9.686 1.00 0.00 N ATOM 637 CA LYS A 45 -4.222 -13.381 -9.194 1.00 0.00 C ATOM 638 C LYS A 45 -3.217 -14.015 -8.237 1.00 0.00 C ATOM 639 O LYS A 45 -2.044 -13.646 -8.219 1.00 0.00 O ATOM 640 CB LYS A 45 -4.495 -14.329 -10.364 1.00 0.00 C ATOM 641 CG LYS A 45 -5.963 -14.687 -10.526 1.00 0.00 C ATOM 642 CD LYS A 45 -6.152 -15.835 -11.503 1.00 0.00 C ATOM 643 CE LYS A 45 -7.608 -16.269 -11.578 1.00 0.00 C ATOM 644 NZ LYS A 45 -7.739 -17.736 -11.794 1.00 0.00 N ATOM 0 H LYS A 45 -3.746 -12.005 -10.702 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.152 -13.204 -8.653 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.138 -13.868 -11.285 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.920 -15.244 -10.221 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.381 -14.960 -9.557 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.515 -13.815 -10.877 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.810 -15.532 -12.493 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.535 -16.680 -11.197 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.118 -15.991 -10.656 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.104 -15.737 -12.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.746 -17.992 -11.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.275 -17.998 -12.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.288 -18.244 -11.007 1.00 0.00 H new ATOM 658 N GLY A 46 -3.686 -14.972 -7.442 1.00 0.00 N ATOM 659 CA GLY A 46 -2.815 -15.643 -6.494 1.00 0.00 C ATOM 660 C GLY A 46 -2.498 -14.781 -5.288 1.00 0.00 C ATOM 661 O GLY A 46 -2.647 -13.560 -5.333 1.00 0.00 O ATOM 0 H GLY A 46 -4.654 -15.295 -7.437 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.288 -16.567 -6.162 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.886 -15.921 -6.992 1.00 0.00 H new ATOM 665 N MET A 47 -2.060 -15.417 -4.207 1.00 0.00 N ATOM 666 CA MET A 47 -1.722 -14.700 -2.983 1.00 0.00 C ATOM 667 C MET A 47 -0.749 -13.561 -3.272 1.00 0.00 C ATOM 668 O MET A 47 0.444 -13.788 -3.472 1.00 0.00 O ATOM 669 CB MET A 47 -1.113 -15.658 -1.957 1.00 0.00 C ATOM 670 CG MET A 47 -0.537 -14.956 -0.738 1.00 0.00 C ATOM 671 SD MET A 47 -0.902 -15.824 0.800 1.00 0.00 S ATOM 672 CE MET A 47 0.303 -15.084 1.900 1.00 0.00 C ATOM 0 H MET A 47 -1.931 -16.427 -4.153 1.00 0.00 H new ATOM 0 HA MET A 47 -2.639 -14.276 -2.574 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.878 -16.364 -1.632 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.326 -16.239 -2.437 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.543 -14.866 -0.852 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.938 -13.944 -0.683 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.123 -15.426 2.919 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.306 -15.377 1.591 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.214 -13.998 1.860 1.00 0.00 H new ATOM 682 N TRP A 48 -1.267 -12.338 -3.293 1.00 0.00 N ATOM 683 CA TRP A 48 -0.443 -11.164 -3.558 1.00 0.00 C ATOM 684 C TRP A 48 0.033 -10.528 -2.256 1.00 0.00 C ATOM 685 O TRP A 48 -0.680 -10.539 -1.252 1.00 0.00 O ATOM 686 CB TRP A 48 -1.226 -10.142 -4.382 1.00 0.00 C ATOM 687 CG TRP A 48 -0.408 -8.954 -4.789 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.405 -8.855 -5.882 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.321 -7.698 -4.107 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.992 -7.613 -5.921 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.562 -6.884 -4.844 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.906 -7.181 -2.948 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.873 -5.584 -4.456 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.595 -5.891 -2.564 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.287 -5.103 -3.316 1.00 0.00 C ATOM 0 H TRP A 48 -2.253 -12.134 -3.130 1.00 0.00 H new ATOM 0 HA TRP A 48 0.431 -11.485 -4.125 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.616 -10.629 -5.276 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.085 -9.802 -3.804 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.563 -9.638 -6.609 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.642 -7.287 -6.636 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.589 -7.779 -2.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.553 -4.976 -5.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.039 -5.482 -1.668 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.509 -4.097 -2.990 1.00 0.00 H new ATOM 706 N ILE A 49 1.241 -9.976 -2.280 1.00 0.00 N ATOM 707 CA ILE A 49 1.811 -9.334 -1.102 1.00 0.00 C ATOM 708 C ILE A 49 2.552 -8.055 -1.476 1.00 0.00 C ATOM 709 O ILE A 49 3.424 -8.062 -2.345 1.00 0.00 O ATOM 710 CB ILE A 49 2.778 -10.276 -0.360 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.128 -11.645 -0.147 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.193 -9.668 0.971 1.00 0.00 C ATOM 713 CD1 ILE A 49 3.043 -12.651 0.515 1.00 0.00 C ATOM 0 H ILE A 49 1.844 -9.960 -3.102 1.00 0.00 H new ATOM 0 HA ILE A 49 0.978 -9.088 -0.443 1.00 0.00 H new ATOM 0 HB ILE A 49 3.671 -10.410 -0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.233 -11.523 0.464 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.805 -12.039 -1.111 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.876 -10.345 1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.691 -8.714 0.796 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.310 -9.508 1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.517 -13.598 0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.926 -12.803 -0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.346 -12.278 1.493 1.00 0.00 H new ATOM 725 N CYS A 50 2.200 -6.958 -0.813 1.00 0.00 N ATOM 726 CA CYS A 50 2.832 -5.671 -1.074 1.00 0.00 C ATOM 727 C CYS A 50 4.352 -5.786 -1.003 1.00 0.00 C ATOM 728 O CYS A 50 4.903 -6.652 -0.322 1.00 0.00 O ATOM 729 CB CYS A 50 2.341 -4.625 -0.071 1.00 0.00 C ATOM 730 SG CYS A 50 3.003 -4.843 1.613 1.00 0.00 S ATOM 0 H CYS A 50 1.480 -6.935 -0.091 1.00 0.00 H new ATOM 0 HA CYS A 50 2.556 -5.357 -2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.615 -3.634 -0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.252 -4.660 -0.029 1.00 0.00 H new ATOM 0 HG CYS A 50 2.056 -4.644 2.481 1.00 0.00 H new ATOM 735 N PRO A 51 5.048 -4.893 -1.722 1.00 0.00 N ATOM 736 CA PRO A 51 6.513 -4.873 -1.756 1.00 0.00 C ATOM 737 C PRO A 51 7.118 -4.423 -0.430 1.00 0.00 C ATOM 738 O PRO A 51 8.320 -4.566 -0.206 1.00 0.00 O ATOM 739 CB PRO A 51 6.829 -3.859 -2.859 1.00 0.00 C ATOM 740 CG PRO A 51 5.636 -2.967 -2.905 1.00 0.00 C ATOM 741 CD PRO A 51 4.457 -3.833 -2.556 1.00 0.00 C ATOM 0 HA PRO A 51 6.930 -5.864 -1.937 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.735 -3.297 -2.633 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.991 -4.353 -3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.737 -2.143 -2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.517 -2.526 -3.895 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.694 -3.274 -2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.980 -4.241 -3.447 1.00 0.00 H new ATOM 749 N ARG A 52 6.277 -3.881 0.445 1.00 0.00 N ATOM 750 CA ARG A 52 6.730 -3.410 1.748 1.00 0.00 C ATOM 751 C ARG A 52 6.919 -4.578 2.712 1.00 0.00 C ATOM 752 O ARG A 52 7.684 -4.486 3.673 1.00 0.00 O ATOM 753 CB ARG A 52 5.727 -2.412 2.330 1.00 0.00 C ATOM 754 CG ARG A 52 6.274 -0.999 2.447 1.00 0.00 C ATOM 755 CD ARG A 52 7.240 -0.870 3.615 1.00 0.00 C ATOM 756 NE ARG A 52 8.611 -1.191 3.229 1.00 0.00 N ATOM 757 CZ ARG A 52 9.361 -0.408 2.462 1.00 0.00 C ATOM 758 NH1 ARG A 52 8.875 0.737 2.001 1.00 0.00 N ATOM 759 NH2 ARG A 52 10.600 -0.768 2.154 1.00 0.00 N ATOM 0 H ARG A 52 5.279 -3.757 0.275 1.00 0.00 H new ATOM 0 HA ARG A 52 7.691 -2.913 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.836 -2.397 1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.416 -2.755 3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.782 -0.727 1.522 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.449 -0.298 2.576 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.202 0.147 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.925 -1.533 4.421 1.00 0.00 H new ATOM 0 HE ARG A 52 9.015 -2.065 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.923 1.018 2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.453 1.336 1.412 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.978 -1.647 2.506 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.175 -0.165 1.565 1.00 0.00 H new ATOM 773 N CYS A 53 6.216 -5.675 2.450 1.00 0.00 N ATOM 774 CA CYS A 53 6.305 -6.860 3.294 1.00 0.00 C ATOM 775 C CYS A 53 7.478 -7.741 2.873 1.00 0.00 C ATOM 776 O CYS A 53 8.347 -8.061 3.683 1.00 0.00 O ATOM 777 CB CYS A 53 5.002 -7.660 3.224 1.00 0.00 C ATOM 778 SG CYS A 53 3.703 -7.066 4.355 1.00 0.00 S ATOM 0 H CYS A 53 5.578 -5.768 1.659 1.00 0.00 H new ATOM 0 HA CYS A 53 6.469 -6.533 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.622 -7.627 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.217 -8.704 3.451 1.00 0.00 H new ATOM 0 HG CYS A 53 3.024 -6.120 3.777 1.00 0.00 H new ATOM 783 N GLN A 54 7.495 -8.127 1.602 1.00 0.00 N ATOM 784 CA GLN A 54 8.561 -8.971 1.074 1.00 0.00 C ATOM 785 C GLN A 54 9.930 -8.384 1.398 1.00 0.00 C ATOM 786 O GLN A 54 10.902 -9.116 1.586 1.00 0.00 O ATOM 787 CB GLN A 54 8.408 -9.135 -0.439 1.00 0.00 C ATOM 788 CG GLN A 54 7.191 -9.952 -0.842 1.00 0.00 C ATOM 789 CD GLN A 54 7.524 -11.407 -1.102 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.015 -12.111 -0.219 1.00 0.00 O ATOM 791 NE2 GLN A 54 7.257 -11.868 -2.319 1.00 0.00 N ATOM 0 H GLN A 54 6.783 -7.869 0.918 1.00 0.00 H new ATOM 0 HA GLN A 54 8.484 -9.950 1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.341 -8.149 -0.898 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.304 -9.612 -0.837 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.440 -9.890 -0.054 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.748 -9.519 -1.739 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.850 -11.250 -3.021 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.459 -12.840 -2.552 1.00 0.00 H new