USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 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 22 GLN : amide:sc= 0.281 X(o=0.27,f=0.45) USER MOD Set 1.2: A 26 TYR OH : rot 0:sc= -0.0113 USER MOD Single : A 9 ASN : amide:sc= -0.264 K(o=-0.26,f=-12!) USER MOD Single : A 13 GLN : amide:sc= -0.303 K(o=-0.3,f=-3.6) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= 1.15 (180deg=0.918) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0421 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0374 USER MOD Single : A 30 THR OG1 : rot 166:sc= 1.13 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 44:sc= 0.286 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0452 USER MOD Single : A 47 TYR OH : rot -53:sc= 0.898 USER MOD Single : A 51 LYS NZ :NH3+ 176:sc= 2.16 (180deg=1.85) USER MOD Single : A 52 LYS NZ :NH3+ 142:sc= -0.752! (180deg=-6.23!) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.778 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.289 0.603 -5.434 1.00 0.00 N ATOM 105 CA GLY A 8 5.828 0.591 -5.584 1.00 0.00 C ATOM 106 C GLY A 8 5.463 1.698 -6.596 1.00 0.00 C ATOM 107 O GLY A 8 6.317 2.069 -7.391 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.486 -0.382 -5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.341 0.771 -4.625 1.00 0.00 H new ATOM 111 N ASN A 9 4.208 2.214 -6.562 1.00 0.00 N ATOM 112 CA ASN A 9 3.800 3.282 -7.492 1.00 0.00 C ATOM 113 C ASN A 9 3.206 4.489 -6.728 1.00 0.00 C ATOM 114 O ASN A 9 2.503 5.323 -7.284 1.00 0.00 O ATOM 115 CB ASN A 9 2.834 2.731 -8.568 1.00 0.00 C ATOM 116 CG ASN A 9 1.449 2.345 -8.015 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.075 2.726 -6.920 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.676 1.603 -8.818 1.00 0.00 N ATOM 0 H ASN A 9 3.480 1.912 -5.914 1.00 0.00 H new ATOM 0 HA ASN A 9 4.686 3.646 -8.012 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.708 3.481 -9.349 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.286 1.856 -9.036 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.262 1.337 -8.520 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.026 1.303 -9.728 1.00 0.00 H new ATOM 125 N ALA A 10 3.546 4.527 -5.426 1.00 0.00 N ATOM 126 CA ALA A 10 3.053 5.503 -4.459 1.00 0.00 C ATOM 127 C ALA A 10 3.257 6.976 -4.836 1.00 0.00 C ATOM 128 O ALA A 10 2.683 7.854 -4.205 1.00 0.00 O ATOM 129 CB ALA A 10 3.753 5.263 -3.124 1.00 0.00 C ATOM 0 H ALA A 10 4.192 3.854 -5.014 1.00 0.00 H new ATOM 0 HA ALA A 10 1.975 5.347 -4.420 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.395 5.985 -2.390 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.535 4.253 -2.775 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.829 5.379 -3.252 1.00 0.00 H new ATOM 135 N GLU A 11 4.099 7.230 -5.860 1.00 0.00 N ATOM 136 CA GLU A 11 4.288 8.608 -6.317 1.00 0.00 C ATOM 137 C GLU A 11 4.908 9.501 -5.209 1.00 0.00 C ATOM 138 O GLU A 11 4.670 10.698 -5.131 1.00 0.00 O ATOM 139 CB GLU A 11 2.911 9.096 -6.817 1.00 0.00 C ATOM 140 CG GLU A 11 2.884 10.133 -7.948 1.00 0.00 C ATOM 141 CD GLU A 11 1.429 10.191 -8.433 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.561 10.620 -7.674 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.116 9.683 -9.509 1.00 0.00 O ATOM 0 H GLU A 11 4.636 6.525 -6.364 1.00 0.00 H new ATOM 0 HA GLU A 11 5.009 8.666 -7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.348 8.224 -7.149 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.376 9.516 -5.965 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.216 11.108 -7.591 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.554 9.845 -8.758 1.00 0.00 H new ATOM 150 N GLY A 12 5.713 8.830 -4.349 1.00 0.00 N ATOM 151 CA GLY A 12 6.382 9.519 -3.236 1.00 0.00 C ATOM 152 C GLY A 12 5.480 9.621 -1.991 1.00 0.00 C ATOM 153 O GLY A 12 5.929 10.059 -0.938 1.00 0.00 O ATOM 0 H GLY A 12 5.908 7.831 -4.408 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.297 8.986 -2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.675 10.520 -3.554 1.00 0.00 H new ATOM 157 N GLN A 13 4.198 9.221 -2.139 1.00 0.00 N ATOM 158 CA GLN A 13 3.298 9.293 -0.988 1.00 0.00 C ATOM 159 C GLN A 13 3.707 8.210 0.037 1.00 0.00 C ATOM 160 O GLN A 13 3.814 7.046 -0.315 1.00 0.00 O ATOM 161 CB GLN A 13 1.830 9.073 -1.405 1.00 0.00 C ATOM 162 CG GLN A 13 1.236 10.168 -2.319 1.00 0.00 C ATOM 163 CD GLN A 13 1.090 11.512 -1.574 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.415 11.634 -0.402 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.540 12.503 -2.293 1.00 0.00 N ATOM 0 H GLN A 13 3.787 8.864 -3.001 1.00 0.00 H new ATOM 0 HA GLN A 13 3.379 10.287 -0.549 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.754 8.114 -1.917 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.220 9.003 -0.505 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.877 10.302 -3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.261 9.847 -2.686 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.288 12.346 -3.269 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.374 13.413 -1.864 1.00 0.00 H new ATOM 174 N PRO A 14 3.933 8.599 1.316 1.00 0.00 N ATOM 175 CA PRO A 14 4.345 7.640 2.338 1.00 0.00 C ATOM 176 C PRO A 14 3.191 6.663 2.639 1.00 0.00 C ATOM 177 O PRO A 14 2.029 7.027 2.503 1.00 0.00 O ATOM 178 CB PRO A 14 4.695 8.523 3.542 1.00 0.00 C ATOM 179 CG PRO A 14 3.860 9.797 3.358 1.00 0.00 C ATOM 180 CD PRO A 14 3.737 9.950 1.839 1.00 0.00 C ATOM 0 HA PRO A 14 5.186 7.012 2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.452 8.025 4.480 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.761 8.750 3.568 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.882 9.703 3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.349 10.662 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.761 10.346 1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.486 10.639 1.448 1.00 0.00 H new ATOM 188 N CYS A 15 3.560 5.417 3.030 1.00 0.00 N ATOM 189 CA CYS A 15 2.554 4.386 3.334 1.00 0.00 C ATOM 190 C CYS A 15 1.445 4.959 4.231 1.00 0.00 C ATOM 191 O CYS A 15 1.698 5.738 5.142 1.00 0.00 O ATOM 192 CB CYS A 15 3.153 3.230 4.144 1.00 0.00 C ATOM 193 SG CYS A 15 4.188 2.068 3.221 1.00 0.00 S ATOM 0 H CYS A 15 4.528 5.113 3.139 1.00 0.00 H new ATOM 0 HA CYS A 15 2.178 4.046 2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.748 3.651 4.955 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.336 2.673 4.603 1.00 0.00 H new ATOM 198 N LYS A 16 0.213 4.534 3.897 1.00 0.00 N ATOM 199 CA LYS A 16 -0.959 5.050 4.576 1.00 0.00 C ATOM 200 C LYS A 16 -1.637 3.931 5.372 1.00 0.00 C ATOM 201 O LYS A 16 -2.128 2.950 4.838 1.00 0.00 O ATOM 202 CB LYS A 16 -1.892 5.647 3.505 1.00 0.00 C ATOM 203 CG LYS A 16 -3.098 6.477 4.018 1.00 0.00 C ATOM 204 CD LYS A 16 -2.742 7.547 5.066 1.00 0.00 C ATOM 205 CE LYS A 16 -2.691 6.973 6.485 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.326 7.681 7.591 1.00 0.00 N ATOM 0 H LYS A 16 0.018 3.845 3.171 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.692 5.828 5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.296 6.282 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.276 4.830 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.574 6.965 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.833 5.797 4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.776 7.987 4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.478 8.350 5.027 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.131 5.976 6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.640 6.847 6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.476 7.024 8.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.713 8.462 7.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.242 8.062 7.279 1.00 0.00 H new ATOM 220 N PHE A 17 -1.650 4.185 6.692 1.00 0.00 N ATOM 221 CA PHE A 17 -2.330 3.336 7.658 1.00 0.00 C ATOM 222 C PHE A 17 -3.399 4.241 8.317 1.00 0.00 C ATOM 223 O PHE A 17 -3.083 5.353 8.745 1.00 0.00 O ATOM 224 CB PHE A 17 -1.341 2.824 8.729 1.00 0.00 C ATOM 225 CG PHE A 17 -0.187 2.018 8.177 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.313 1.218 7.046 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.047 2.060 8.811 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.763 0.497 6.552 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.124 1.334 8.329 1.00 0.00 C ATOM 230 CZ PHE A 17 1.989 0.551 7.194 1.00 0.00 C ATOM 0 H PHE A 17 -1.184 4.990 7.110 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.767 2.459 7.181 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.943 3.678 9.277 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.886 2.211 9.447 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.267 1.157 6.543 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.170 2.669 9.695 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.645 -0.108 5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.074 1.379 8.841 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.830 -0.011 6.814 1.00 0.00 H new ATOM 240 N PRO A 18 -4.679 3.790 8.336 1.00 0.00 N ATOM 241 CA PRO A 18 -5.188 2.604 7.645 1.00 0.00 C ATOM 242 C PRO A 18 -5.410 2.873 6.138 1.00 0.00 C ATOM 243 O PRO A 18 -5.847 3.952 5.756 1.00 0.00 O ATOM 244 CB PRO A 18 -6.559 2.374 8.295 1.00 0.00 C ATOM 245 CG PRO A 18 -7.016 3.764 8.741 1.00 0.00 C ATOM 246 CD PRO A 18 -5.717 4.501 9.081 1.00 0.00 C ATOM 0 HA PRO A 18 -4.496 1.766 7.724 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.263 1.933 7.589 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.486 1.691 9.141 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.567 4.274 7.951 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.678 3.706 9.605 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.768 5.549 8.786 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.519 4.480 10.153 1.00 0.00 H new ATOM 254 N PHE A 19 -5.128 1.836 5.326 1.00 0.00 N ATOM 255 CA PHE A 19 -5.449 1.855 3.902 1.00 0.00 C ATOM 256 C PHE A 19 -6.542 0.786 3.723 1.00 0.00 C ATOM 257 O PHE A 19 -6.349 -0.375 4.056 1.00 0.00 O ATOM 258 CB PHE A 19 -4.277 1.553 2.943 1.00 0.00 C ATOM 259 CG PHE A 19 -3.578 0.205 3.160 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.787 -0.094 4.282 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.705 -0.781 2.172 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.083 -1.286 4.366 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.995 -1.998 2.264 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.174 -2.228 3.356 1.00 0.00 C ATOM 0 H PHE A 19 -4.678 0.977 5.641 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.750 2.868 3.635 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.649 1.589 1.919 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.536 2.347 3.041 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.726 0.617 5.093 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.356 -0.607 1.328 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.459 -1.481 5.226 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.091 -2.744 1.489 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.604 -3.143 3.419 1.00 0.00 H new ATOM 274 N ARG A 20 -7.701 1.219 3.207 1.00 0.00 N ATOM 275 CA ARG A 20 -8.804 0.280 3.014 1.00 0.00 C ATOM 276 C ARG A 20 -8.623 -0.458 1.678 1.00 0.00 C ATOM 277 O ARG A 20 -8.600 0.176 0.629 1.00 0.00 O ATOM 278 CB ARG A 20 -10.133 1.084 3.002 1.00 0.00 C ATOM 279 CG ARG A 20 -11.404 0.359 3.506 1.00 0.00 C ATOM 280 CD ARG A 20 -12.729 0.829 2.814 1.00 0.00 C ATOM 281 NE ARG A 20 -12.666 2.212 2.272 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.394 3.276 3.055 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.257 3.155 4.368 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.228 4.457 2.489 1.00 0.00 N ATOM 0 H ARG A 20 -7.892 2.181 2.926 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.822 -0.455 3.819 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.992 1.979 3.608 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.317 1.417 1.981 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.285 -0.713 3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.494 0.513 4.581 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.968 0.141 2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.545 0.768 3.534 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.834 2.361 1.277 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.357 2.241 4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.051 3.976 4.937 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.306 4.553 1.477 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.022 5.274 3.064 1.00 0.00 H new ATOM 298 N PHE A 21 -8.517 -1.803 1.771 1.00 0.00 N ATOM 299 CA PHE A 21 -8.436 -2.637 0.575 1.00 0.00 C ATOM 300 C PHE A 21 -9.506 -3.726 0.734 1.00 0.00 C ATOM 301 O PHE A 21 -9.741 -4.236 1.824 1.00 0.00 O ATOM 302 CB PHE A 21 -7.051 -3.282 0.459 1.00 0.00 C ATOM 303 CG PHE A 21 -6.941 -4.214 -0.727 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.342 -3.810 -1.991 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.431 -5.493 -0.582 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.185 -4.633 -3.097 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.263 -6.330 -1.678 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.632 -5.896 -2.943 1.00 0.00 C ATOM 0 H PHE A 21 -8.487 -2.317 2.652 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.597 -2.043 -0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.296 -2.500 0.373 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.834 -3.835 1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.786 -2.834 -2.118 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.159 -5.847 0.401 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.492 -4.292 -4.074 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.846 -7.317 -1.545 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.490 -6.536 -3.801 1.00 0.00 H new ATOM 318 N GLN A 22 -10.156 -4.029 -0.402 1.00 0.00 N ATOM 319 CA GLN A 22 -11.252 -4.983 -0.475 1.00 0.00 C ATOM 320 C GLN A 22 -12.382 -4.583 0.511 1.00 0.00 C ATOM 321 O GLN A 22 -13.133 -5.426 0.982 1.00 0.00 O ATOM 322 CB GLN A 22 -10.792 -6.456 -0.252 1.00 0.00 C ATOM 323 CG GLN A 22 -9.791 -7.022 -1.299 1.00 0.00 C ATOM 324 CD GLN A 22 -9.041 -8.284 -0.824 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.945 -9.255 -1.560 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.511 -8.249 0.403 1.00 0.00 N ATOM 0 H GLN A 22 -9.925 -3.608 -1.302 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.645 -4.945 -1.491 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.335 -6.528 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.676 -7.094 -0.241 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.332 -7.256 -2.216 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.063 -6.250 -1.547 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.617 -7.415 0.981 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.000 -9.056 0.761 1.00 0.00 H new ATOM 335 N GLY A 23 -12.461 -3.260 0.797 1.00 0.00 N ATOM 336 CA GLY A 23 -13.502 -2.756 1.687 1.00 0.00 C ATOM 337 C GLY A 23 -13.103 -2.729 3.175 1.00 0.00 C ATOM 338 O GLY A 23 -13.852 -2.218 3.998 1.00 0.00 O ATOM 0 H GLY A 23 -11.828 -2.550 0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.772 -1.747 1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.393 -3.374 1.572 1.00 0.00 H new ATOM 342 N THR A 24 -11.916 -3.287 3.487 1.00 0.00 N ATOM 343 CA THR A 24 -11.479 -3.401 4.880 1.00 0.00 C ATOM 344 C THR A 24 -10.189 -2.594 5.136 1.00 0.00 C ATOM 345 O THR A 24 -9.229 -2.665 4.383 1.00 0.00 O ATOM 346 CB THR A 24 -11.261 -4.900 5.135 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.504 -5.536 4.880 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.785 -5.214 6.564 1.00 0.00 C ATOM 0 H THR A 24 -11.258 -3.658 2.802 1.00 0.00 H new ATOM 0 HA THR A 24 -12.225 -2.989 5.560 1.00 0.00 H new ATOM 0 HB THR A 24 -10.467 -5.263 4.482 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.414 -6.501 5.028 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.651 -6.290 6.675 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.837 -4.709 6.751 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.529 -4.865 7.280 1.00 0.00 H new ATOM 356 N SER A 25 -10.222 -1.843 6.257 1.00 0.00 N ATOM 357 CA SER A 25 -9.096 -1.034 6.715 1.00 0.00 C ATOM 358 C SER A 25 -7.915 -1.926 7.154 1.00 0.00 C ATOM 359 O SER A 25 -8.070 -2.777 8.021 1.00 0.00 O ATOM 360 CB SER A 25 -9.601 -0.203 7.899 1.00 0.00 C ATOM 361 OG SER A 25 -10.914 0.253 7.591 1.00 0.00 O ATOM 0 H SER A 25 -11.039 -1.787 6.866 1.00 0.00 H new ATOM 0 HA SER A 25 -8.732 -0.396 5.910 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.610 -0.803 8.809 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.937 0.642 8.081 1.00 0.00 H new ATOM 0 HG SER A 25 -11.258 0.787 8.337 1.00 0.00 H new ATOM 367 N TYR A 26 -6.750 -1.698 6.516 1.00 0.00 N ATOM 368 CA TYR A 26 -5.529 -2.449 6.807 1.00 0.00 C ATOM 369 C TYR A 26 -4.496 -1.457 7.367 1.00 0.00 C ATOM 370 O TYR A 26 -4.379 -0.351 6.861 1.00 0.00 O ATOM 371 CB TYR A 26 -4.908 -2.997 5.507 1.00 0.00 C ATOM 372 CG TYR A 26 -5.647 -4.081 4.762 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.929 -4.521 5.079 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.001 -4.674 3.686 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.530 -5.531 4.344 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.599 -5.688 2.962 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.865 -6.125 3.296 1.00 0.00 C ATOM 378 OH TYR A 26 -7.468 -7.144 2.596 1.00 0.00 O ATOM 0 H TYR A 26 -6.637 -0.991 5.790 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.772 -3.261 7.493 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.772 -2.158 4.824 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.915 -3.377 5.747 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.460 -4.071 5.905 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.013 -4.337 3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.529 -5.855 4.596 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.075 -6.140 2.133 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.356 -7.318 2.972 1.00 0.00 H new ATOM 388 N ASP A 27 -3.743 -1.898 8.394 1.00 0.00 N ATOM 389 CA ASP A 27 -2.722 -1.036 9.006 1.00 0.00 C ATOM 390 C ASP A 27 -1.348 -1.737 9.001 1.00 0.00 C ATOM 391 O ASP A 27 -0.547 -1.582 9.914 1.00 0.00 O ATOM 392 CB ASP A 27 -3.152 -0.678 10.439 1.00 0.00 C ATOM 393 CG ASP A 27 -4.369 0.255 10.418 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.494 -0.243 10.385 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.176 1.470 10.425 1.00 0.00 O ATOM 0 H ASP A 27 -3.822 -2.827 8.808 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.627 -0.119 8.425 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.393 -1.587 10.990 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.326 -0.197 10.963 1.00 0.00 H new ATOM 400 N SER A 28 -1.112 -2.529 7.937 1.00 0.00 N ATOM 401 CA SER A 28 0.144 -3.262 7.856 1.00 0.00 C ATOM 402 C SER A 28 0.322 -3.712 6.406 1.00 0.00 C ATOM 403 O SER A 28 -0.665 -3.897 5.705 1.00 0.00 O ATOM 404 CB SER A 28 0.024 -4.509 8.761 1.00 0.00 C ATOM 405 OG SER A 28 -1.166 -5.227 8.468 1.00 0.00 O ATOM 0 H SER A 28 -1.753 -2.668 7.156 1.00 0.00 H new ATOM 0 HA SER A 28 0.988 -2.649 8.171 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.890 -5.155 8.616 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.024 -4.206 9.808 1.00 0.00 H new ATOM 0 HG SER A 28 -1.225 -6.014 9.049 1.00 0.00 H new ATOM 411 N CYS A 29 1.597 -3.899 6.000 1.00 0.00 N ATOM 412 CA CYS A 29 1.841 -4.364 4.633 1.00 0.00 C ATOM 413 C CYS A 29 1.145 -5.735 4.396 1.00 0.00 C ATOM 414 O CYS A 29 1.240 -6.613 5.252 1.00 0.00 O ATOM 415 CB CYS A 29 3.329 -4.600 4.406 1.00 0.00 C ATOM 416 SG CYS A 29 4.428 -3.259 4.894 1.00 0.00 S ATOM 0 H CYS A 29 2.428 -3.743 6.570 1.00 0.00 H new ATOM 0 HA CYS A 29 1.455 -3.599 3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.621 -5.498 4.951 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.486 -4.804 3.347 1.00 0.00 H new ATOM 0 HG CYS A 29 5.659 -3.596 4.648 1.00 0.00 H new ATOM 421 N THR A 30 0.474 -5.902 3.239 1.00 0.00 N ATOM 422 CA THR A 30 -0.198 -7.165 2.918 1.00 0.00 C ATOM 423 C THR A 30 0.395 -7.729 1.625 1.00 0.00 C ATOM 424 O THR A 30 1.052 -7.022 0.878 1.00 0.00 O ATOM 425 CB THR A 30 -1.713 -6.945 2.761 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.297 -8.224 2.554 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.045 -6.012 1.573 1.00 0.00 C ATOM 0 H THR A 30 0.386 -5.183 2.521 1.00 0.00 H new ATOM 0 HA THR A 30 -0.043 -7.875 3.731 1.00 0.00 H new ATOM 0 HB THR A 30 -2.108 -6.461 3.654 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.268 -8.163 2.671 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.125 -5.885 1.501 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.576 -5.041 1.731 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.668 -6.451 0.649 1.00 0.00 H new ATOM 435 N THR A 31 0.098 -9.018 1.395 1.00 0.00 N ATOM 436 CA THR A 31 0.510 -9.690 0.164 1.00 0.00 C ATOM 437 C THR A 31 -0.713 -9.943 -0.734 1.00 0.00 C ATOM 438 O THR A 31 -0.590 -10.449 -1.841 1.00 0.00 O ATOM 439 CB THR A 31 1.257 -11.007 0.474 1.00 0.00 C ATOM 440 OG1 THR A 31 1.559 -11.070 1.864 1.00 0.00 O ATOM 441 CG2 THR A 31 2.543 -11.108 -0.364 1.00 0.00 C ATOM 0 H THR A 31 -0.423 -9.608 2.044 1.00 0.00 H new ATOM 0 HA THR A 31 1.202 -9.040 -0.371 1.00 0.00 H new ATOM 0 HB THR A 31 0.616 -11.849 0.212 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.031 -11.906 2.059 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.056 -12.042 -0.132 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.289 -11.087 -1.424 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.197 -10.268 -0.130 1.00 0.00 H new ATOM 449 N GLU A 32 -1.904 -9.581 -0.214 1.00 0.00 N ATOM 450 CA GLU A 32 -3.115 -9.811 -0.994 1.00 0.00 C ATOM 451 C GLU A 32 -3.047 -9.034 -2.322 1.00 0.00 C ATOM 452 O GLU A 32 -2.972 -7.813 -2.339 1.00 0.00 O ATOM 453 CB GLU A 32 -4.328 -9.360 -0.176 1.00 0.00 C ATOM 454 CG GLU A 32 -4.569 -10.244 1.058 1.00 0.00 C ATOM 455 CD GLU A 32 -5.505 -9.516 2.023 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.036 -8.649 2.754 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.701 -9.785 2.025 1.00 0.00 O ATOM 0 H GLU A 32 -2.042 -9.149 0.700 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.206 -10.873 -1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.183 -8.328 0.143 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.215 -9.376 -0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.006 -11.197 0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.623 -10.468 1.550 1.00 0.00 H new ATOM 464 N GLY A 33 -3.071 -9.819 -3.416 1.00 0.00 N ATOM 465 CA GLY A 33 -3.025 -9.242 -4.756 1.00 0.00 C ATOM 466 C GLY A 33 -1.677 -9.463 -5.455 1.00 0.00 C ATOM 467 O GLY A 33 -1.577 -9.279 -6.661 1.00 0.00 O ATOM 0 H GLY A 33 -3.121 -10.837 -3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.819 -9.679 -5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.225 -8.172 -4.693 1.00 0.00 H new ATOM 471 N ARG A 34 -0.656 -9.866 -4.670 1.00 0.00 N ATOM 472 CA ARG A 34 0.660 -10.100 -5.299 1.00 0.00 C ATOM 473 C ARG A 34 1.085 -11.558 -5.095 1.00 0.00 C ATOM 474 O ARG A 34 1.022 -12.105 -4.002 1.00 0.00 O ATOM 475 CB ARG A 34 1.721 -9.208 -4.649 1.00 0.00 C ATOM 476 CG ARG A 34 1.433 -7.714 -4.854 1.00 0.00 C ATOM 477 CD ARG A 34 2.706 -6.859 -4.694 1.00 0.00 C ATOM 478 NE ARG A 34 3.503 -6.959 -5.929 1.00 0.00 N ATOM 479 CZ ARG A 34 3.473 -6.026 -6.908 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.694 -4.956 -6.797 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.236 -6.186 -7.981 1.00 0.00 N ATOM 0 H ARG A 34 -0.706 -10.028 -3.664 1.00 0.00 H new ATOM 0 HA ARG A 34 0.574 -9.873 -6.362 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.769 -9.423 -3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.699 -9.448 -5.066 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.013 -7.558 -5.847 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.682 -7.386 -4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.441 -5.820 -4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.288 -7.205 -3.840 1.00 0.00 H new ATOM 0 HE ARG A 34 4.107 -7.772 -6.052 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.112 -4.833 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.678 -4.258 -7.540 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.837 -7.006 -8.062 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.222 -5.489 -8.726 1.00 0.00 H new ATOM 495 N THR A 35 1.559 -12.131 -6.213 1.00 0.00 N ATOM 496 CA THR A 35 2.049 -13.502 -6.226 1.00 0.00 C ATOM 497 C THR A 35 3.542 -13.521 -6.595 1.00 0.00 C ATOM 498 O THR A 35 4.054 -14.520 -7.081 1.00 0.00 O ATOM 499 CB THR A 35 1.217 -14.274 -7.261 1.00 0.00 C ATOM 500 OG1 THR A 35 1.196 -13.560 -8.488 1.00 0.00 O ATOM 501 CG2 THR A 35 -0.240 -14.427 -6.810 1.00 0.00 C ATOM 0 H THR A 35 1.610 -11.659 -7.116 1.00 0.00 H new ATOM 0 HA THR A 35 1.949 -13.965 -5.244 1.00 0.00 H new ATOM 0 HB THR A 35 1.676 -15.256 -7.374 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.666 -14.056 -9.146 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.799 -14.978 -7.566 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.273 -14.971 -5.866 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.685 -13.441 -6.676 1.00 0.00 H new ATOM 509 N ASP A 36 4.199 -12.368 -6.349 1.00 0.00 N ATOM 510 CA ASP A 36 5.615 -12.199 -6.684 1.00 0.00 C ATOM 511 C ASP A 36 6.515 -12.162 -5.429 1.00 0.00 C ATOM 512 O ASP A 36 7.726 -12.008 -5.530 1.00 0.00 O ATOM 513 CB ASP A 36 5.785 -10.930 -7.539 1.00 0.00 C ATOM 514 CG ASP A 36 5.321 -9.630 -6.861 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.994 -9.630 -5.675 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.282 -8.604 -7.535 1.00 0.00 O ATOM 0 H ASP A 36 3.768 -11.548 -5.922 1.00 0.00 H new ATOM 0 HA ASP A 36 5.939 -13.067 -7.259 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.836 -10.828 -7.808 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.229 -11.057 -8.468 1.00 0.00 H new ATOM 521 N GLY A 37 5.873 -12.353 -4.255 1.00 0.00 N ATOM 522 CA GLY A 37 6.619 -12.434 -3.003 1.00 0.00 C ATOM 523 C GLY A 37 6.661 -11.132 -2.198 1.00 0.00 C ATOM 524 O GLY A 37 7.090 -11.136 -1.051 1.00 0.00 O ATOM 0 H GLY A 37 4.862 -12.451 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.178 -13.215 -2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.641 -12.742 -3.224 1.00 0.00 H new ATOM 528 N TYR A 38 6.244 -10.019 -2.829 1.00 0.00 N ATOM 529 CA TYR A 38 6.395 -8.731 -2.146 1.00 0.00 C ATOM 530 C TYR A 38 5.108 -8.314 -1.421 1.00 0.00 C ATOM 531 O TYR A 38 4.001 -8.443 -1.928 1.00 0.00 O ATOM 532 CB TYR A 38 6.877 -7.681 -3.164 1.00 0.00 C ATOM 533 CG TYR A 38 7.984 -8.257 -4.011 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.087 -8.881 -3.443 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.900 -8.247 -5.391 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.024 -9.522 -4.220 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.835 -8.887 -6.171 1.00 0.00 C ATOM 538 CZ TYR A 38 9.901 -9.547 -5.594 1.00 0.00 C ATOM 539 OH TYR A 38 10.811 -10.232 -6.367 1.00 0.00 O ATOM 0 H TYR A 38 5.824 -9.985 -3.758 1.00 0.00 H new ATOM 0 HA TYR A 38 7.147 -8.821 -1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.047 -7.369 -3.798 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.232 -6.792 -2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.212 -8.863 -2.370 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.083 -7.725 -5.867 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.864 -10.011 -3.750 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.734 -8.873 -7.246 1.00 0.00 H new ATOM 0 HH TYR A 38 10.569 -10.143 -7.313 1.00 0.00 H new ATOM 549 N ARG A 39 5.344 -7.796 -0.200 1.00 0.00 N ATOM 550 CA ARG A 39 4.211 -7.265 0.591 1.00 0.00 C ATOM 551 C ARG A 39 4.175 -5.758 0.281 1.00 0.00 C ATOM 552 O ARG A 39 5.219 -5.113 0.227 1.00 0.00 O ATOM 553 CB ARG A 39 4.458 -7.524 2.093 1.00 0.00 C ATOM 554 CG ARG A 39 4.483 -9.010 2.479 1.00 0.00 C ATOM 555 CD ARG A 39 4.582 -9.183 4.012 1.00 0.00 C ATOM 556 NE ARG A 39 3.328 -8.792 4.675 1.00 0.00 N ATOM 557 CZ ARG A 39 2.347 -9.663 5.003 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.476 -10.959 4.742 1.00 0.00 N ATOM 559 NH2 ARG A 39 1.249 -9.207 5.597 1.00 0.00 N ATOM 0 H ARG A 39 6.260 -7.733 0.245 1.00 0.00 H new ATOM 0 HA ARG A 39 3.263 -7.741 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.407 -7.070 2.377 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.680 -7.023 2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.581 -9.500 2.112 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.330 -9.500 1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.813 -10.222 4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.403 -8.578 4.396 1.00 0.00 H new ATOM 0 HE ARG A 39 3.191 -7.807 4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.322 -11.306 4.290 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.729 -11.607 4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.155 -8.212 5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.501 -9.852 5.850 1.00 0.00 H new ATOM 573 N TRP A 40 2.951 -5.242 0.048 1.00 0.00 N ATOM 574 CA TRP A 40 2.739 -3.849 -0.302 1.00 0.00 C ATOM 575 C TRP A 40 1.899 -3.153 0.783 1.00 0.00 C ATOM 576 O TRP A 40 1.189 -3.800 1.544 1.00 0.00 O ATOM 577 CB TRP A 40 2.048 -3.772 -1.679 1.00 0.00 C ATOM 578 CG TRP A 40 0.666 -4.416 -1.690 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.393 -5.773 -1.902 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.622 -3.774 -1.532 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.945 -5.976 -1.893 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.605 -4.782 -1.671 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.013 -2.484 -1.294 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.932 -4.475 -1.577 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.373 -2.160 -1.194 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.334 -3.163 -1.339 1.00 0.00 C ATOM 0 H TRP A 40 2.092 -5.790 0.101 1.00 0.00 H new ATOM 0 HA TRP A 40 3.697 -3.332 -0.363 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.958 -2.727 -1.976 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.677 -4.262 -2.423 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.137 -6.541 -2.050 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.400 -6.879 -2.030 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.268 -1.710 -1.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.673 -5.253 -1.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.676 -1.141 -1.006 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.384 -2.922 -1.267 1.00 0.00 H new ATOM 597 N CYS A 41 2.003 -1.808 0.800 1.00 0.00 N ATOM 598 CA CYS A 41 1.203 -0.978 1.689 1.00 0.00 C ATOM 599 C CYS A 41 0.405 -0.046 0.776 1.00 0.00 C ATOM 600 O CYS A 41 0.889 0.368 -0.271 1.00 0.00 O ATOM 601 CB CYS A 41 2.087 -0.157 2.641 1.00 0.00 C ATOM 602 SG CYS A 41 2.980 1.202 1.815 1.00 0.00 S ATOM 0 H CYS A 41 2.640 -1.283 0.201 1.00 0.00 H new ATOM 0 HA CYS A 41 0.558 -1.591 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.465 0.257 3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.810 -0.821 3.116 1.00 0.00 H new ATOM 607 N GLY A 42 -0.836 0.247 1.186 1.00 0.00 N ATOM 608 CA GLY A 42 -1.632 1.143 0.361 1.00 0.00 C ATOM 609 C GLY A 42 -1.262 2.587 0.684 1.00 0.00 C ATOM 610 O GLY A 42 -0.761 2.894 1.760 1.00 0.00 O ATOM 0 H GLY A 42 -1.284 -0.102 2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.455 0.937 -0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.694 0.978 0.544 1.00 0.00 H new ATOM 614 N THR A 43 -1.579 3.449 -0.292 1.00 0.00 N ATOM 615 CA THR A 43 -1.432 4.879 -0.092 1.00 0.00 C ATOM 616 C THR A 43 -2.820 5.458 -0.329 1.00 0.00 C ATOM 617 O THR A 43 -3.561 4.993 -1.186 1.00 0.00 O ATOM 618 CB THR A 43 -0.336 5.472 -0.992 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.100 4.698 -2.147 1.00 0.00 O ATOM 620 CG2 THR A 43 0.981 5.533 -0.224 1.00 0.00 C ATOM 0 H THR A 43 -1.932 3.178 -1.210 1.00 0.00 H new ATOM 0 HA THR A 43 -1.089 5.129 0.912 1.00 0.00 H new ATOM 0 HB THR A 43 -0.687 6.460 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.956 4.422 -2.536 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.756 5.954 -0.864 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.859 6.161 0.659 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.270 4.528 0.083 1.00 0.00 H new ATOM 628 N THR A 44 -3.113 6.446 0.538 1.00 0.00 N ATOM 629 CA THR A 44 -4.425 7.066 0.593 1.00 0.00 C ATOM 630 C THR A 44 -5.374 6.098 1.346 1.00 0.00 C ATOM 631 O THR A 44 -5.189 4.888 1.367 1.00 0.00 O ATOM 632 CB THR A 44 -4.869 7.578 -0.795 1.00 0.00 C ATOM 633 OG1 THR A 44 -3.740 8.068 -1.500 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.930 8.688 -0.704 1.00 0.00 C ATOM 0 H THR A 44 -2.445 6.825 1.209 1.00 0.00 H new ATOM 0 HA THR A 44 -4.430 7.990 1.172 1.00 0.00 H new ATOM 0 HB THR A 44 -5.319 6.737 -1.322 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.020 8.392 -2.382 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.206 9.011 -1.708 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.812 8.307 -0.190 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.525 9.534 -0.149 1.00 0.00 H new ATOM 642 N GLU A 45 -6.336 6.725 2.048 1.00 0.00 N ATOM 643 CA GLU A 45 -7.217 6.000 2.963 1.00 0.00 C ATOM 644 C GLU A 45 -8.088 4.921 2.271 1.00 0.00 C ATOM 645 O GLU A 45 -8.464 3.928 2.884 1.00 0.00 O ATOM 646 CB GLU A 45 -8.003 7.061 3.764 1.00 0.00 C ATOM 647 CG GLU A 45 -8.971 6.491 4.812 1.00 0.00 C ATOM 648 CD GLU A 45 -10.385 6.175 4.291 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.745 6.593 3.193 1.00 0.00 O ATOM 650 OE2 GLU A 45 -11.139 5.497 4.985 1.00 0.00 O ATOM 0 H GLU A 45 -6.517 7.727 1.995 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.632 5.393 3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.292 7.717 4.266 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.568 7.678 3.065 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.540 5.578 5.224 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.054 7.203 5.633 1.00 0.00 H new ATOM 657 N ASP A 46 -8.373 5.155 0.974 1.00 0.00 N ATOM 658 CA ASP A 46 -9.205 4.222 0.199 1.00 0.00 C ATOM 659 C ASP A 46 -8.387 3.661 -0.981 1.00 0.00 C ATOM 660 O ASP A 46 -8.274 4.262 -2.043 1.00 0.00 O ATOM 661 CB ASP A 46 -10.501 4.927 -0.253 1.00 0.00 C ATOM 662 CG ASP A 46 -11.553 3.902 -0.698 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.274 3.119 -1.599 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.637 3.886 -0.115 1.00 0.00 O ATOM 0 H ASP A 46 -8.045 5.967 0.452 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.503 3.376 0.818 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.897 5.529 0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.282 5.609 -1.074 1.00 0.00 H new ATOM 669 N TYR A 47 -7.790 2.476 -0.724 1.00 0.00 N ATOM 670 CA TYR A 47 -6.935 1.896 -1.765 1.00 0.00 C ATOM 671 C TYR A 47 -7.772 1.461 -2.963 1.00 0.00 C ATOM 672 O TYR A 47 -7.361 1.605 -4.106 1.00 0.00 O ATOM 673 CB TYR A 47 -6.131 0.683 -1.252 1.00 0.00 C ATOM 674 CG TYR A 47 -5.287 0.132 -2.368 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.062 0.700 -2.666 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.738 -0.922 -3.154 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.317 0.227 -3.727 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.980 -1.406 -4.207 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.775 -0.808 -4.519 1.00 0.00 C ATOM 680 OH TYR A 47 -3.055 -1.200 -5.628 1.00 0.00 O ATOM 0 H TYR A 47 -7.878 1.937 0.138 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.232 2.674 -2.060 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.498 0.980 -0.416 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.809 -0.086 -0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.687 1.516 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.696 -1.371 -2.940 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.358 0.674 -3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.331 -2.250 -4.783 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.874 -0.420 -6.193 1.00 0.00 H new ATOM 690 N ASP A 48 -8.952 0.902 -2.653 1.00 0.00 N ATOM 691 CA ASP A 48 -9.776 0.389 -3.739 1.00 0.00 C ATOM 692 C ASP A 48 -10.042 1.475 -4.806 1.00 0.00 C ATOM 693 O ASP A 48 -9.986 1.236 -6.011 1.00 0.00 O ATOM 694 CB ASP A 48 -11.088 -0.194 -3.174 1.00 0.00 C ATOM 695 CG ASP A 48 -10.790 -1.395 -2.259 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.197 -2.358 -2.740 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.139 -1.367 -1.078 1.00 0.00 O ATOM 0 H ASP A 48 -9.335 0.800 -1.713 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.234 -0.414 -4.239 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.624 0.573 -2.615 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.738 -0.504 -3.992 1.00 0.00 H new ATOM 702 N ARG A 49 -10.315 2.689 -4.299 1.00 0.00 N ATOM 703 CA ARG A 49 -10.548 3.821 -5.184 1.00 0.00 C ATOM 704 C ARG A 49 -9.237 4.285 -5.864 1.00 0.00 C ATOM 705 O ARG A 49 -9.159 4.286 -7.088 1.00 0.00 O ATOM 706 CB ARG A 49 -11.247 4.943 -4.385 1.00 0.00 C ATOM 707 CG ARG A 49 -11.544 6.272 -5.107 1.00 0.00 C ATOM 708 CD ARG A 49 -11.675 7.464 -4.080 1.00 0.00 C ATOM 709 NE ARG A 49 -10.347 7.907 -3.658 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.158 8.914 -2.777 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.198 9.546 -2.240 1.00 0.00 N ATOM 712 NH2 ARG A 49 -8.922 9.263 -2.458 1.00 0.00 N ATOM 0 H ARG A 49 -10.377 2.900 -3.303 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.207 3.525 -6.000 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.192 4.548 -4.012 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.630 5.167 -3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.747 6.488 -5.819 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.467 6.179 -5.680 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.215 8.292 -4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.254 7.146 -3.213 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.529 7.436 -4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.147 9.272 -2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.046 10.305 -1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.130 8.774 -2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.761 10.021 -1.795 1.00 0.00 H new ATOM 726 N ASP A 50 -8.256 4.701 -5.036 1.00 0.00 N ATOM 727 CA ASP A 50 -7.014 5.296 -5.558 1.00 0.00 C ATOM 728 C ASP A 50 -6.107 4.321 -6.353 1.00 0.00 C ATOM 729 O ASP A 50 -5.628 4.638 -7.434 1.00 0.00 O ATOM 730 CB ASP A 50 -6.259 5.980 -4.402 1.00 0.00 C ATOM 731 CG ASP A 50 -7.144 7.067 -3.774 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.558 7.991 -4.468 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.452 7.004 -2.591 1.00 0.00 O ATOM 0 H ASP A 50 -8.300 4.636 -4.019 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.305 6.037 -6.303 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.983 5.242 -3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.333 6.420 -4.771 1.00 0.00 H new ATOM 738 N LYS A 51 -5.888 3.139 -5.749 1.00 0.00 N ATOM 739 CA LYS A 51 -5.130 2.005 -6.306 1.00 0.00 C ATOM 740 C LYS A 51 -3.605 2.155 -6.262 1.00 0.00 C ATOM 741 O LYS A 51 -2.886 1.343 -6.842 1.00 0.00 O ATOM 742 CB LYS A 51 -5.545 1.629 -7.728 1.00 0.00 C ATOM 743 CG LYS A 51 -7.095 1.446 -7.799 1.00 0.00 C ATOM 744 CD LYS A 51 -7.598 2.175 -9.035 1.00 0.00 C ATOM 745 CE LYS A 51 -9.036 1.836 -9.430 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.971 2.239 -8.389 1.00 0.00 N ATOM 0 H LYS A 51 -6.251 2.940 -4.817 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.401 1.198 -5.626 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.229 2.405 -8.425 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.047 0.708 -8.030 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.352 0.388 -7.850 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.567 1.846 -6.902 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.526 3.249 -8.863 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.940 1.941 -9.872 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.288 2.337 -10.364 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.125 0.764 -9.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.944 2.061 -8.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.785 1.692 -7.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.853 3.253 -8.189 1.00 0.00 H new ATOM 760 N LYS A 52 -3.142 3.204 -5.565 1.00 0.00 N ATOM 761 CA LYS A 52 -1.709 3.478 -5.551 1.00 0.00 C ATOM 762 C LYS A 52 -1.126 2.897 -4.255 1.00 0.00 C ATOM 763 O LYS A 52 -1.753 2.968 -3.201 1.00 0.00 O ATOM 764 CB LYS A 52 -1.474 4.999 -5.630 1.00 0.00 C ATOM 765 CG LYS A 52 -2.001 5.638 -6.937 1.00 0.00 C ATOM 766 CD LYS A 52 -0.925 5.787 -8.036 1.00 0.00 C ATOM 767 CE LYS A 52 0.060 6.943 -7.767 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.502 8.270 -8.028 1.00 0.00 N ATOM 0 H LYS A 52 -3.718 3.850 -5.025 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.217 3.018 -6.408 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -1.959 5.478 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.406 5.199 -5.542 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.820 5.031 -7.323 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.413 6.621 -6.709 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.367 4.854 -8.118 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.415 5.951 -8.996 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.387 6.895 -6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.946 6.805 -8.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.158 8.940 -7.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.208 8.592 -8.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.540 8.222 -7.987 1.00 0.00 H new ATOM 782 N TYR A 53 0.063 2.276 -4.396 1.00 0.00 N ATOM 783 CA TYR A 53 0.705 1.575 -3.296 1.00 0.00 C ATOM 784 C TYR A 53 2.223 1.767 -3.310 1.00 0.00 C ATOM 785 O TYR A 53 2.818 2.283 -4.241 1.00 0.00 O ATOM 786 CB TYR A 53 0.422 0.058 -3.423 1.00 0.00 C ATOM 787 CG TYR A 53 1.068 -0.584 -4.630 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.443 -0.565 -5.870 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.296 -1.226 -4.520 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.002 -1.215 -6.962 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.867 -1.868 -5.607 1.00 0.00 C ATOM 792 CZ TYR A 53 2.213 -1.879 -6.829 1.00 0.00 C ATOM 793 OH TYR A 53 2.770 -2.573 -7.890 1.00 0.00 O ATOM 0 H TYR A 53 0.589 2.253 -5.269 1.00 0.00 H new ATOM 0 HA TYR A 53 0.303 1.982 -2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.776 -0.445 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.656 -0.098 -3.473 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.492 -0.037 -5.987 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.813 -1.224 -3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.494 -1.204 -7.915 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.823 -2.360 -5.502 1.00 0.00 H new ATOM 0 HH TYR A 53 3.746 -2.575 -7.803 1.00 0.00 H new ATOM 803 N GLY A 54 2.795 1.250 -2.221 1.00 0.00 N ATOM 804 CA GLY A 54 4.243 1.212 -2.004 1.00 0.00 C ATOM 805 C GLY A 54 4.633 -0.233 -1.642 1.00 0.00 C ATOM 806 O GLY A 54 3.748 -1.045 -1.389 1.00 0.00 O ATOM 0 H GLY A 54 2.259 0.841 -1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.771 1.536 -2.901 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.526 1.895 -1.203 1.00 0.00 H new ATOM 810 N PHE A 55 5.955 -0.525 -1.566 1.00 0.00 N ATOM 811 CA PHE A 55 6.356 -1.857 -1.099 1.00 0.00 C ATOM 812 C PHE A 55 6.620 -1.699 0.400 1.00 0.00 C ATOM 813 O PHE A 55 6.776 -0.588 0.887 1.00 0.00 O ATOM 814 CB PHE A 55 7.569 -2.456 -1.842 1.00 0.00 C ATOM 815 CG PHE A 55 7.212 -2.939 -3.228 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.161 -3.832 -3.425 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.938 -2.514 -4.335 1.00 0.00 C ATOM 818 CE1 PHE A 55 5.835 -4.274 -4.699 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.612 -2.948 -5.613 1.00 0.00 C ATOM 820 CZ PHE A 55 6.556 -3.829 -5.797 1.00 0.00 C ATOM 0 H PHE A 55 6.716 0.109 -1.809 1.00 0.00 H new ATOM 0 HA PHE A 55 5.564 -2.577 -1.307 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.356 -1.705 -1.913 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.973 -3.287 -1.263 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.594 -4.184 -2.576 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.768 -1.836 -4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.018 -4.966 -4.836 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.180 -2.600 -6.463 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.297 -4.166 -6.790 1.00 0.00 H new