USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 300 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 13 CYS SG : rot 178:sc= -0.213! USER MOD Set 1.2: A 15 ASN : amide:sc= 0.785 K(o=-10,f=-14) USER MOD Set 1.3: A 16 CYS SG : rot -27:sc= -3.43! USER MOD Set 1.4: A 34 CYS SG : rot -139:sc= -1.58! USER MOD Set 1.5: A 37 CYS SG : rot 75:sc= -5.81! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.516 K(o=-0.52,f=-4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0668 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -134:sc= 0.421 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -3.42! C(o=-3.9!,f=-3.4!) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.449 F(o=-2.4,f=-0.45) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -138:sc= -0.473 (180deg=-1.58) USER MOD Single : A 42 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0559) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.768 1.941 2.128 1.00 72.32 N ATOM 152 CA LEU A 11 -13.449 1.414 2.553 1.00 41.22 C ATOM 153 C LEU A 11 -12.588 2.548 3.124 1.00 24.12 C ATOM 154 O LEU A 11 -12.879 3.736 2.912 1.00 71.14 O ATOM 155 CB LEU A 11 -12.712 0.750 1.347 1.00 71.31 C ATOM 156 CG LEU A 11 -13.404 -0.504 0.717 1.00 13.23 C ATOM 157 CD1 LEU A 11 -12.660 -0.968 -0.555 1.00 14.12 C ATOM 158 CD2 LEU A 11 -13.539 -1.664 1.745 1.00 23.30 C ATOM 0 HA LEU A 11 -13.610 0.662 3.325 1.00 41.22 H new ATOM 0 HB2 LEU A 11 -12.588 1.501 0.566 1.00 71.31 H new ATOM 0 HB3 LEU A 11 -11.713 0.462 1.673 1.00 71.31 H new ATOM 0 HG LEU A 11 -14.413 -0.209 0.428 1.00 13.23 H new ATOM 0 HD11 LEU A 11 -13.162 -1.841 -0.972 1.00 14.12 H new ATOM 0 HD12 LEU A 11 -12.660 -0.163 -1.290 1.00 14.12 H new ATOM 0 HD13 LEU A 11 -11.632 -1.228 -0.301 1.00 14.12 H new ATOM 0 HD21 LEU A 11 -14.024 -2.517 1.270 1.00 23.30 H new ATOM 0 HD22 LEU A 11 -12.549 -1.958 2.094 1.00 23.30 H new ATOM 0 HD23 LEU A 11 -14.138 -1.331 2.592 1.00 23.30 H new ATOM 170 N SER A 12 -11.524 2.172 3.853 1.00 31.03 N ATOM 171 CA SER A 12 -10.491 3.100 4.339 1.00 22.45 C ATOM 172 C SER A 12 -9.121 2.408 4.256 1.00 3.44 C ATOM 173 O SER A 12 -9.041 1.185 4.399 1.00 15.12 O ATOM 174 CB SER A 12 -10.790 3.556 5.786 1.00 71.42 C ATOM 175 OG SER A 12 -12.052 4.197 5.894 1.00 13.25 O ATOM 0 H SER A 12 -11.356 1.203 4.124 1.00 31.03 H new ATOM 0 HA SER A 12 -10.486 3.992 3.713 1.00 22.45 H new ATOM 0 HB2 SER A 12 -10.765 2.692 6.450 1.00 71.42 H new ATOM 0 HB3 SER A 12 -10.008 4.238 6.120 1.00 71.42 H new ATOM 0 HG SER A 12 -12.203 4.468 6.824 1.00 13.25 H new ATOM 181 N CYS A 13 -8.068 3.201 3.963 1.00 73.34 N ATOM 182 CA CYS A 13 -6.665 2.742 3.902 1.00 21.03 C ATOM 183 C CYS A 13 -6.261 2.022 5.193 1.00 61.44 C ATOM 184 O CYS A 13 -6.120 2.658 6.226 1.00 31.31 O ATOM 185 CB CYS A 13 -5.744 3.958 3.669 1.00 12.23 C ATOM 186 SG CYS A 13 -3.966 3.577 3.518 1.00 13.11 S ATOM 0 H CYS A 13 -8.172 4.195 3.759 1.00 73.34 H new ATOM 0 HA CYS A 13 -6.565 2.035 3.078 1.00 21.03 H new ATOM 0 HB2 CYS A 13 -6.067 4.468 2.762 1.00 12.23 H new ATOM 0 HB3 CYS A 13 -5.879 4.658 4.494 1.00 12.23 H new ATOM 0 HG CYS A 13 -3.306 4.672 3.282 1.00 13.11 H new ATOM 191 N ALA A 14 -6.059 0.701 5.095 1.00 23.30 N ATOM 192 CA ALA A 14 -5.722 -0.171 6.251 1.00 65.23 C ATOM 193 C ALA A 14 -4.419 0.264 6.979 1.00 34.31 C ATOM 194 O ALA A 14 -4.202 -0.094 8.145 1.00 42.51 O ATOM 195 CB ALA A 14 -5.614 -1.635 5.772 1.00 12.11 C ATOM 0 H ALA A 14 -6.123 0.196 4.211 1.00 23.30 H new ATOM 0 HA ALA A 14 -6.525 -0.075 6.981 1.00 65.23 H new ATOM 0 HB1 ALA A 14 -5.367 -2.277 6.617 1.00 12.11 H new ATOM 0 HB2 ALA A 14 -6.566 -1.949 5.344 1.00 12.11 H new ATOM 0 HB3 ALA A 14 -4.833 -1.714 5.016 1.00 12.11 H new ATOM 201 N ASN A 15 -3.565 1.047 6.271 1.00 41.11 N ATOM 202 CA ASN A 15 -2.268 1.530 6.789 1.00 15.12 C ATOM 203 C ASN A 15 -2.408 2.925 7.459 1.00 32.35 C ATOM 204 O ASN A 15 -2.300 3.044 8.686 1.00 5.51 O ATOM 205 CB ASN A 15 -1.223 1.557 5.632 1.00 21.21 C ATOM 206 CG ASN A 15 0.137 2.137 6.044 1.00 32.32 C ATOM 207 OD1 ASN A 15 0.952 1.458 6.661 1.00 25.33 O ATOM 208 ND2 ASN A 15 0.399 3.384 5.674 1.00 22.24 N ATOM 0 H ASN A 15 -3.762 1.360 5.320 1.00 41.11 H new ATOM 0 HA ASN A 15 -1.921 0.843 7.561 1.00 15.12 H new ATOM 0 HB2 ASN A 15 -1.078 0.542 5.261 1.00 21.21 H new ATOM 0 HB3 ASN A 15 -1.624 2.144 4.806 1.00 21.21 H new ATOM 0 HD21 ASN A 15 1.300 3.805 5.902 1.00 22.24 H new ATOM 0 HD22 ASN A 15 -0.300 3.922 5.162 1.00 22.24 H new ATOM 215 N CYS A 16 -2.675 3.972 6.642 1.00 25.55 N ATOM 216 CA CYS A 16 -2.651 5.390 7.106 1.00 53.15 C ATOM 217 C CYS A 16 -4.030 5.879 7.606 1.00 71.24 C ATOM 218 O CYS A 16 -4.105 6.872 8.334 1.00 3.43 O ATOM 219 CB CYS A 16 -2.138 6.320 5.974 1.00 33.32 C ATOM 220 SG CYS A 16 -3.190 6.351 4.477 1.00 10.04 S ATOM 0 H CYS A 16 -2.911 3.866 5.655 1.00 25.55 H new ATOM 0 HA CYS A 16 -1.968 5.431 7.954 1.00 53.15 H new ATOM 0 HB2 CYS A 16 -2.055 7.334 6.365 1.00 33.32 H new ATOM 0 HB3 CYS A 16 -1.134 6.005 5.690 1.00 33.32 H new ATOM 0 HG CYS A 16 -3.837 5.228 4.378 1.00 10.04 H new ATOM 225 N GLN A 17 -5.088 5.153 7.195 1.00 41.10 N ATOM 226 CA GLN A 17 -6.504 5.445 7.520 1.00 13.54 C ATOM 227 C GLN A 17 -6.988 6.772 6.892 1.00 53.40 C ATOM 228 O GLN A 17 -6.960 7.836 7.518 1.00 5.42 O ATOM 229 CB GLN A 17 -6.780 5.359 9.053 1.00 55.54 C ATOM 230 CG GLN A 17 -6.512 3.959 9.654 1.00 34.20 C ATOM 231 CD GLN A 17 -7.540 2.881 9.255 1.00 1.43 C ATOM 232 OE1 GLN A 17 -8.171 2.929 8.198 1.00 31.24 O ATOM 233 NE2 GLN A 17 -7.698 1.879 10.099 1.00 41.44 N ATOM 0 H GLN A 17 -4.982 4.323 6.611 1.00 41.10 H new ATOM 0 HA GLN A 17 -7.105 4.662 7.059 1.00 13.54 H new ATOM 0 HB2 GLN A 17 -6.157 6.091 9.567 1.00 55.54 H new ATOM 0 HB3 GLN A 17 -7.818 5.634 9.243 1.00 55.54 H new ATOM 0 HG2 GLN A 17 -5.520 3.629 9.344 1.00 34.20 H new ATOM 0 HG3 GLN A 17 -6.495 4.042 10.741 1.00 34.20 H new ATOM 0 HE21 GLN A 17 -7.167 1.857 10.969 1.00 41.44 H new ATOM 0 HE22 GLN A 17 -8.352 1.127 9.881 1.00 41.44 H new ATOM 242 N THR A 18 -7.392 6.668 5.613 1.00 12.34 N ATOM 243 CA THR A 18 -7.989 7.764 4.836 1.00 12.13 C ATOM 244 C THR A 18 -9.041 7.181 3.878 1.00 13.43 C ATOM 245 O THR A 18 -8.934 6.024 3.450 1.00 61.14 O ATOM 246 CB THR A 18 -6.919 8.575 4.020 1.00 73.12 C ATOM 247 OG1 THR A 18 -7.541 9.690 3.358 1.00 2.22 O ATOM 248 CG2 THR A 18 -6.181 7.719 2.968 1.00 22.42 C ATOM 0 H THR A 18 -7.310 5.801 5.082 1.00 12.34 H new ATOM 0 HA THR A 18 -8.450 8.459 5.538 1.00 12.13 H new ATOM 0 HB THR A 18 -6.180 8.918 4.744 1.00 73.12 H new ATOM 0 HG1 THR A 18 -6.865 10.190 2.854 1.00 2.22 H new ATOM 0 HG21 THR A 18 -5.456 8.338 2.439 1.00 22.42 H new ATOM 0 HG22 THR A 18 -5.664 6.898 3.465 1.00 22.42 H new ATOM 0 HG23 THR A 18 -6.902 7.316 2.256 1.00 22.42 H new ATOM 256 N THR A 19 -10.053 7.993 3.554 1.00 31.54 N ATOM 257 CA THR A 19 -11.140 7.630 2.625 1.00 31.23 C ATOM 258 C THR A 19 -11.012 8.417 1.299 1.00 10.12 C ATOM 259 O THR A 19 -11.861 8.293 0.407 1.00 13.20 O ATOM 260 CB THR A 19 -12.522 7.932 3.304 1.00 33.22 C ATOM 261 OG1 THR A 19 -12.530 9.293 3.788 1.00 60.11 O ATOM 262 CG2 THR A 19 -12.813 6.968 4.477 1.00 34.24 C ATOM 0 H THR A 19 -10.146 8.936 3.933 1.00 31.54 H new ATOM 0 HA THR A 19 -11.071 6.567 2.394 1.00 31.23 H new ATOM 0 HB THR A 19 -13.301 7.789 2.555 1.00 33.22 H new ATOM 0 HG1 THR A 19 -13.393 9.485 4.211 1.00 60.11 H new ATOM 0 HG21 THR A 19 -13.779 7.213 4.918 1.00 34.24 H new ATOM 0 HG22 THR A 19 -12.832 5.942 4.109 1.00 34.24 H new ATOM 0 HG23 THR A 19 -12.034 7.068 5.232 1.00 34.24 H new ATOM 270 N THR A 20 -9.930 9.221 1.179 1.00 63.53 N ATOM 271 CA THR A 20 -9.699 10.112 0.029 1.00 35.31 C ATOM 272 C THR A 20 -8.640 9.504 -0.918 1.00 63.44 C ATOM 273 O THR A 20 -7.427 9.704 -0.733 1.00 50.24 O ATOM 274 CB THR A 20 -9.264 11.532 0.536 1.00 1.23 C ATOM 275 OG1 THR A 20 -10.216 11.992 1.510 1.00 54.34 O ATOM 276 CG2 THR A 20 -9.167 12.570 -0.604 1.00 25.15 C ATOM 0 H THR A 20 -9.193 9.267 1.882 1.00 63.53 H new ATOM 0 HA THR A 20 -10.625 10.219 -0.535 1.00 35.31 H new ATOM 0 HB THR A 20 -8.269 11.433 0.971 1.00 1.23 H new ATOM 0 HG1 THR A 20 -9.951 12.878 1.833 1.00 54.34 H new ATOM 0 HG21 THR A 20 -8.862 13.533 -0.194 1.00 25.15 H new ATOM 0 HG22 THR A 20 -8.431 12.238 -1.337 1.00 25.15 H new ATOM 0 HG23 THR A 20 -10.139 12.672 -1.087 1.00 25.15 H new ATOM 284 N THR A 21 -9.129 8.703 -1.887 1.00 32.42 N ATOM 285 CA THR A 21 -8.318 8.105 -2.966 1.00 13.41 C ATOM 286 C THR A 21 -9.251 7.469 -4.017 1.00 71.30 C ATOM 287 O THR A 21 -10.373 7.055 -3.694 1.00 24.54 O ATOM 288 CB THR A 21 -7.304 7.027 -2.438 1.00 23.43 C ATOM 289 OG1 THR A 21 -6.507 6.502 -3.518 1.00 13.21 O ATOM 290 CG2 THR A 21 -8.003 5.873 -1.710 1.00 35.20 C ATOM 0 H THR A 21 -10.116 8.450 -1.942 1.00 32.42 H new ATOM 0 HA THR A 21 -7.729 8.907 -3.412 1.00 13.41 H new ATOM 0 HB THR A 21 -6.659 7.534 -1.720 1.00 23.43 H new ATOM 0 HG1 THR A 21 -6.468 5.525 -3.451 1.00 13.21 H new ATOM 0 HG21 THR A 21 -7.258 5.156 -1.365 1.00 35.20 H new ATOM 0 HG22 THR A 21 -8.554 6.263 -0.854 1.00 35.20 H new ATOM 0 HG23 THR A 21 -8.694 5.378 -2.392 1.00 35.20 H new ATOM 298 N THR A 22 -8.786 7.418 -5.273 1.00 32.13 N ATOM 299 CA THR A 22 -9.477 6.720 -6.371 1.00 11.33 C ATOM 300 C THR A 22 -8.811 5.351 -6.619 1.00 11.21 C ATOM 301 O THR A 22 -9.455 4.403 -7.087 1.00 33.43 O ATOM 302 CB THR A 22 -9.439 7.575 -7.684 1.00 21.04 C ATOM 303 OG1 THR A 22 -8.074 7.901 -8.017 1.00 3.11 O ATOM 304 CG2 THR A 22 -10.251 8.881 -7.553 1.00 62.31 C ATOM 0 H THR A 22 -7.914 7.862 -5.560 1.00 32.13 H new ATOM 0 HA THR A 22 -10.519 6.572 -6.086 1.00 11.33 H new ATOM 0 HB THR A 22 -9.891 6.974 -8.473 1.00 21.04 H new ATOM 0 HG1 THR A 22 -8.056 8.434 -8.839 1.00 3.11 H new ATOM 0 HG21 THR A 22 -10.195 9.440 -8.487 1.00 62.31 H new ATOM 0 HG22 THR A 22 -11.292 8.642 -7.335 1.00 62.31 H new ATOM 0 HG23 THR A 22 -9.840 9.485 -6.744 1.00 62.31 H new ATOM 312 N LEU A 23 -7.508 5.274 -6.290 1.00 51.40 N ATOM 313 CA LEU A 23 -6.690 4.066 -6.476 1.00 4.33 C ATOM 314 C LEU A 23 -6.616 3.275 -5.149 1.00 52.52 C ATOM 315 O LEU A 23 -5.856 3.635 -4.242 1.00 13.30 O ATOM 316 CB LEU A 23 -5.271 4.467 -6.986 1.00 71.53 C ATOM 317 CG LEU A 23 -4.266 3.298 -7.265 1.00 62.35 C ATOM 318 CD1 LEU A 23 -4.815 2.306 -8.317 1.00 65.34 C ATOM 319 CD2 LEU A 23 -2.873 3.838 -7.684 1.00 63.35 C ATOM 0 H LEU A 23 -6.992 6.055 -5.885 1.00 51.40 H new ATOM 0 HA LEU A 23 -7.147 3.420 -7.225 1.00 4.33 H new ATOM 0 HB2 LEU A 23 -5.390 5.040 -7.906 1.00 71.53 H new ATOM 0 HB3 LEU A 23 -4.821 5.134 -6.250 1.00 71.53 H new ATOM 0 HG LEU A 23 -4.147 2.750 -6.330 1.00 62.35 H new ATOM 0 HD11 LEU A 23 -4.088 1.511 -8.482 1.00 65.34 H new ATOM 0 HD12 LEU A 23 -5.749 1.875 -7.958 1.00 65.34 H new ATOM 0 HD13 LEU A 23 -4.995 2.832 -9.254 1.00 65.34 H new ATOM 0 HD21 LEU A 23 -2.199 3.001 -7.870 1.00 63.35 H new ATOM 0 HD22 LEU A 23 -2.972 4.433 -8.592 1.00 63.35 H new ATOM 0 HD23 LEU A 23 -2.468 4.459 -6.885 1.00 63.35 H new ATOM 331 N TRP A 24 -7.472 2.241 -5.037 1.00 55.22 N ATOM 332 CA TRP A 24 -7.487 1.311 -3.891 1.00 34.11 C ATOM 333 C TRP A 24 -6.604 0.089 -4.193 1.00 31.04 C ATOM 334 O TRP A 24 -7.076 -0.903 -4.763 1.00 24.24 O ATOM 335 CB TRP A 24 -8.943 0.874 -3.545 1.00 23.52 C ATOM 336 CG TRP A 24 -9.773 1.956 -2.884 1.00 3.44 C ATOM 337 CD1 TRP A 24 -10.803 2.689 -3.422 1.00 60.41 C ATOM 338 CD2 TRP A 24 -9.619 2.425 -1.536 1.00 52.12 C ATOM 339 NE1 TRP A 24 -11.289 3.575 -2.487 1.00 33.53 N ATOM 340 CE2 TRP A 24 -10.578 3.432 -1.325 1.00 15.42 C ATOM 341 CE3 TRP A 24 -8.752 2.089 -0.496 1.00 52.02 C ATOM 342 CZ2 TRP A 24 -10.697 4.098 -0.103 1.00 25.22 C ATOM 343 CZ3 TRP A 24 -8.871 2.749 0.706 1.00 75.41 C ATOM 344 CH2 TRP A 24 -9.833 3.747 0.893 1.00 30.42 C ATOM 0 H TRP A 24 -8.176 2.026 -5.743 1.00 55.22 H new ATOM 0 HA TRP A 24 -7.082 1.827 -3.020 1.00 34.11 H new ATOM 0 HB2 TRP A 24 -9.443 0.556 -4.460 1.00 23.52 H new ATOM 0 HB3 TRP A 24 -8.904 0.007 -2.885 1.00 23.52 H new ATOM 0 HD1 TRP A 24 -11.176 2.585 -4.430 1.00 60.41 H new ATOM 0 HE1 TRP A 24 -12.055 4.232 -2.636 1.00 33.53 H new ATOM 0 HE3 TRP A 24 -8.001 1.325 -0.632 1.00 52.02 H new ATOM 0 HZ2 TRP A 24 -11.445 4.862 0.048 1.00 25.22 H new ATOM 0 HZ3 TRP A 24 -8.209 2.492 1.520 1.00 75.41 H new ATOM 0 HH2 TRP A 24 -9.893 4.251 1.846 1.00 30.42 H new ATOM 355 N ARG A 25 -5.305 0.190 -3.843 1.00 72.30 N ATOM 356 CA ARG A 25 -4.337 -0.912 -4.029 1.00 35.24 C ATOM 357 C ARG A 25 -4.460 -1.936 -2.885 1.00 61.42 C ATOM 358 O ARG A 25 -5.217 -1.729 -1.935 1.00 43.11 O ATOM 359 CB ARG A 25 -2.878 -0.376 -4.126 1.00 22.03 C ATOM 360 CG ARG A 25 -2.654 0.680 -5.236 1.00 13.33 C ATOM 361 CD ARG A 25 -1.178 0.791 -5.670 1.00 54.05 C ATOM 362 NE ARG A 25 -0.729 -0.419 -6.381 1.00 44.22 N ATOM 363 CZ ARG A 25 0.353 -1.162 -6.093 1.00 41.53 C ATOM 364 NH1 ARG A 25 1.160 -0.858 -5.088 1.00 64.11 N ATOM 365 NH2 ARG A 25 0.601 -2.236 -6.818 1.00 1.23 N ATOM 0 H ARG A 25 -4.900 1.029 -3.427 1.00 72.30 H new ATOM 0 HA ARG A 25 -4.573 -1.408 -4.970 1.00 35.24 H new ATOM 0 HB2 ARG A 25 -2.600 0.060 -3.166 1.00 22.03 H new ATOM 0 HB3 ARG A 25 -2.207 -1.217 -4.301 1.00 22.03 H new ATOM 0 HG2 ARG A 25 -3.264 0.424 -6.102 1.00 13.33 H new ATOM 0 HG3 ARG A 25 -2.997 1.652 -4.881 1.00 13.33 H new ATOM 0 HD2 ARG A 25 -1.052 1.660 -6.315 1.00 54.05 H new ATOM 0 HD3 ARG A 25 -0.551 0.952 -4.793 1.00 54.05 H new ATOM 0 HE ARG A 25 -1.297 -0.723 -7.172 1.00 44.22 H new ATOM 0 HH11 ARG A 25 0.967 -0.041 -4.509 1.00 64.11 H new ATOM 0 HH12 ARG A 25 1.974 -1.441 -4.893 1.00 64.11 H new ATOM 0 HH21 ARG A 25 -0.024 -2.491 -7.583 1.00 1.23 H new ATOM 0 HH22 ARG A 25 1.418 -2.812 -6.614 1.00 1.23 H new ATOM 379 N ARG A 26 -3.732 -3.056 -2.999 1.00 13.15 N ATOM 380 CA ARG A 26 -3.710 -4.119 -1.966 1.00 40.04 C ATOM 381 C ARG A 26 -2.304 -4.180 -1.359 1.00 23.02 C ATOM 382 O ARG A 26 -1.316 -4.223 -2.100 1.00 24.41 O ATOM 383 CB ARG A 26 -4.113 -5.493 -2.589 1.00 32.05 C ATOM 384 CG ARG A 26 -5.390 -5.453 -3.469 1.00 44.25 C ATOM 385 CD ARG A 26 -6.652 -4.946 -2.731 1.00 40.15 C ATOM 386 NE ARG A 26 -7.713 -4.575 -3.688 1.00 62.05 N ATOM 387 CZ ARG A 26 -8.971 -4.236 -3.377 1.00 72.12 C ATOM 388 NH1 ARG A 26 -9.384 -4.204 -2.118 1.00 3.11 N ATOM 389 NH2 ARG A 26 -9.816 -3.933 -4.353 1.00 43.32 N ATOM 0 H ARG A 26 -3.141 -3.257 -3.805 1.00 13.15 H new ATOM 0 HA ARG A 26 -4.432 -3.892 -1.182 1.00 40.04 H new ATOM 0 HB2 ARG A 26 -3.283 -5.861 -3.192 1.00 32.05 H new ATOM 0 HB3 ARG A 26 -4.265 -6.212 -1.784 1.00 32.05 H new ATOM 0 HG2 ARG A 26 -5.204 -4.812 -4.331 1.00 44.25 H new ATOM 0 HG3 ARG A 26 -5.585 -6.454 -3.853 1.00 44.25 H new ATOM 0 HD2 ARG A 26 -7.019 -5.721 -2.058 1.00 40.15 H new ATOM 0 HD3 ARG A 26 -6.395 -4.084 -2.115 1.00 40.15 H new ATOM 0 HE ARG A 26 -7.465 -4.577 -4.677 1.00 62.05 H new ATOM 0 HH11 ARG A 26 -8.739 -4.440 -1.364 1.00 3.11 H new ATOM 0 HH12 ARG A 26 -10.346 -3.943 -1.903 1.00 3.11 H new ATOM 0 HH21 ARG A 26 -9.505 -3.960 -5.324 1.00 43.32 H new ATOM 0 HH22 ARG A 26 -10.777 -3.673 -4.133 1.00 43.32 H new ATOM 403 N ASN A 27 -2.215 -4.162 -0.012 1.00 50.31 N ATOM 404 CA ASN A 27 -0.920 -4.209 0.700 1.00 13.13 C ATOM 405 C ASN A 27 -0.432 -5.670 0.854 1.00 63.34 C ATOM 406 O ASN A 27 -0.939 -6.568 0.163 1.00 54.51 O ATOM 407 CB ASN A 27 -1.032 -3.480 2.075 1.00 32.24 C ATOM 408 CG ASN A 27 -1.927 -4.188 3.101 1.00 4.01 C ATOM 409 OD1 ASN A 27 -3.193 -3.824 3.158 1.00 43.25 O flip ATOM 410 ND2 ASN A 27 -1.476 -5.057 3.843 1.00 52.12 N flip ATOM 0 H ASN A 27 -3.026 -4.115 0.605 1.00 50.31 H new ATOM 0 HA ASN A 27 -0.171 -3.682 0.109 1.00 13.13 H new ATOM 0 HB2 ASN A 27 -0.033 -3.372 2.497 1.00 32.24 H new ATOM 0 HB3 ASN A 27 -1.418 -2.474 1.908 1.00 32.24 H new ATOM 0 HD21 ASN A 27 -0.493 -5.322 3.780 1.00 52.12 H new ATOM 0 HD22 ASN A 27 -2.085 -5.514 4.522 1.00 52.12 H new ATOM 417 N ALA A 28 0.567 -5.881 1.736 1.00 4.14 N ATOM 418 CA ALA A 28 1.158 -7.205 2.032 1.00 63.15 C ATOM 419 C ALA A 28 0.084 -8.263 2.366 1.00 13.43 C ATOM 420 O ALA A 28 0.080 -9.365 1.806 1.00 25.12 O ATOM 421 CB ALA A 28 2.163 -7.078 3.190 1.00 42.44 C ATOM 0 H ALA A 28 0.993 -5.125 2.272 1.00 4.14 H new ATOM 0 HA ALA A 28 1.674 -7.546 1.134 1.00 63.15 H new ATOM 0 HB1 ALA A 28 2.596 -8.055 3.405 1.00 42.44 H new ATOM 0 HB2 ALA A 28 2.955 -6.384 2.910 1.00 42.44 H new ATOM 0 HB3 ALA A 28 1.651 -6.705 4.077 1.00 42.44 H new ATOM 427 N GLU A 29 -0.826 -7.891 3.275 1.00 52.30 N ATOM 428 CA GLU A 29 -1.953 -8.737 3.716 1.00 63.13 C ATOM 429 C GLU A 29 -3.035 -8.841 2.622 1.00 23.41 C ATOM 430 O GLU A 29 -3.794 -9.813 2.587 1.00 4.51 O ATOM 431 CB GLU A 29 -2.544 -8.151 5.027 1.00 35.22 C ATOM 432 CG GLU A 29 -1.526 -8.094 6.193 1.00 61.05 C ATOM 433 CD GLU A 29 -2.050 -7.379 7.451 1.00 13.54 C ATOM 434 OE1 GLU A 29 -3.166 -7.702 7.908 1.00 30.02 O ATOM 435 OE2 GLU A 29 -1.345 -6.503 7.997 1.00 65.15 O ATOM 0 H GLU A 29 -0.804 -6.981 3.735 1.00 52.30 H new ATOM 0 HA GLU A 29 -1.588 -9.747 3.903 1.00 63.13 H new ATOM 0 HB2 GLU A 29 -2.916 -7.145 4.831 1.00 35.22 H new ATOM 0 HB3 GLU A 29 -3.400 -8.754 5.332 1.00 35.22 H new ATOM 0 HG2 GLU A 29 -1.238 -9.111 6.460 1.00 61.05 H new ATOM 0 HG3 GLU A 29 -0.624 -7.587 5.849 1.00 61.05 H new ATOM 442 N GLY A 30 -3.082 -7.831 1.729 1.00 75.12 N ATOM 443 CA GLY A 30 -4.042 -7.792 0.612 1.00 5.24 C ATOM 444 C GLY A 30 -5.256 -6.912 0.893 1.00 71.52 C ATOM 445 O GLY A 30 -6.207 -6.910 0.113 1.00 35.40 O ATOM 0 H GLY A 30 -2.458 -7.025 1.763 1.00 75.12 H new ATOM 0 HA2 GLY A 30 -3.535 -7.426 -0.281 1.00 5.24 H new ATOM 0 HA3 GLY A 30 -4.379 -8.806 0.395 1.00 5.24 H new ATOM 449 N GLU A 31 -5.210 -6.165 2.014 1.00 72.34 N ATOM 450 CA GLU A 31 -6.293 -5.245 2.425 1.00 24.03 C ATOM 451 C GLU A 31 -6.243 -3.930 1.607 1.00 54.32 C ATOM 452 O GLU A 31 -5.159 -3.545 1.131 1.00 31.14 O ATOM 453 CB GLU A 31 -6.194 -4.967 3.958 1.00 64.31 C ATOM 454 CG GLU A 31 -6.327 -6.219 4.849 1.00 12.04 C ATOM 455 CD GLU A 31 -7.677 -6.946 4.666 1.00 0.01 C ATOM 456 OE1 GLU A 31 -8.675 -6.542 5.307 1.00 1.53 O ATOM 457 OE2 GLU A 31 -7.753 -7.925 3.884 1.00 54.33 O ATOM 0 H GLU A 31 -4.422 -6.181 2.661 1.00 72.34 H new ATOM 0 HA GLU A 31 -7.255 -5.715 2.220 1.00 24.03 H new ATOM 0 HB2 GLU A 31 -5.236 -4.490 4.166 1.00 64.31 H new ATOM 0 HB3 GLU A 31 -6.972 -4.256 4.236 1.00 64.31 H new ATOM 0 HG2 GLU A 31 -5.515 -6.909 4.621 1.00 12.04 H new ATOM 0 HG3 GLU A 31 -6.215 -5.929 5.894 1.00 12.04 H new ATOM 464 N PRO A 32 -7.416 -3.224 1.415 1.00 4.03 N ATOM 465 CA PRO A 32 -7.467 -1.985 0.606 1.00 52.40 C ATOM 466 C PRO A 32 -6.710 -0.815 1.283 1.00 25.15 C ATOM 467 O PRO A 32 -7.042 -0.402 2.408 1.00 51.13 O ATOM 468 CB PRO A 32 -8.987 -1.693 0.488 1.00 52.52 C ATOM 469 CG PRO A 32 -9.590 -2.323 1.706 1.00 64.33 C ATOM 470 CD PRO A 32 -8.771 -3.573 1.956 1.00 54.33 C ATOM 0 HA PRO A 32 -6.980 -2.099 -0.363 1.00 52.40 H new ATOM 0 HB2 PRO A 32 -9.183 -0.621 0.458 1.00 52.52 H new ATOM 0 HB3 PRO A 32 -9.403 -2.119 -0.425 1.00 52.52 H new ATOM 0 HG2 PRO A 32 -9.547 -1.647 2.560 1.00 64.33 H new ATOM 0 HG3 PRO A 32 -10.640 -2.566 1.544 1.00 64.33 H new ATOM 0 HD2 PRO A 32 -8.728 -3.818 3.017 1.00 54.33 H new ATOM 0 HD3 PRO A 32 -9.195 -4.438 1.446 1.00 54.33 H new ATOM 478 N VAL A 33 -5.657 -0.337 0.610 1.00 33.34 N ATOM 479 CA VAL A 33 -4.884 0.845 1.007 1.00 40.42 C ATOM 480 C VAL A 33 -5.011 1.923 -0.073 1.00 65.51 C ATOM 481 O VAL A 33 -5.312 1.626 -1.233 1.00 51.52 O ATOM 482 CB VAL A 33 -3.359 0.512 1.265 1.00 43.44 C ATOM 483 CG1 VAL A 33 -3.189 -0.359 2.537 1.00 40.22 C ATOM 484 CG2 VAL A 33 -2.694 -0.152 0.018 1.00 22.21 C ATOM 0 H VAL A 33 -5.311 -0.771 -0.245 1.00 33.34 H new ATOM 0 HA VAL A 33 -5.295 1.207 1.950 1.00 40.42 H new ATOM 0 HB VAL A 33 -2.839 1.454 1.437 1.00 43.44 H new ATOM 0 HG11 VAL A 33 -2.132 -0.574 2.692 1.00 40.22 H new ATOM 0 HG12 VAL A 33 -3.581 0.178 3.401 1.00 40.22 H new ATOM 0 HG13 VAL A 33 -3.735 -1.294 2.413 1.00 40.22 H new ATOM 0 HG21 VAL A 33 -1.647 -0.366 0.234 1.00 22.21 H new ATOM 0 HG22 VAL A 33 -3.212 -1.081 -0.219 1.00 22.21 H new ATOM 0 HG23 VAL A 33 -2.758 0.526 -0.833 1.00 22.21 H new ATOM 494 N CYS A 34 -4.757 3.173 0.335 1.00 52.44 N ATOM 495 CA CYS A 34 -4.841 4.345 -0.543 1.00 54.05 C ATOM 496 C CYS A 34 -3.711 4.349 -1.584 1.00 62.55 C ATOM 497 O CYS A 34 -2.784 3.531 -1.519 1.00 73.23 O ATOM 498 CB CYS A 34 -4.782 5.629 0.314 1.00 73.14 C ATOM 499 SG CYS A 34 -3.267 5.783 1.325 1.00 14.20 S ATOM 0 H CYS A 34 -4.485 3.400 1.292 1.00 52.44 H new ATOM 0 HA CYS A 34 -5.786 4.305 -1.084 1.00 54.05 H new ATOM 0 HB2 CYS A 34 -4.857 6.495 -0.343 1.00 73.14 H new ATOM 0 HB3 CYS A 34 -5.650 5.653 0.973 1.00 73.14 H new ATOM 0 HG CYS A 34 -3.576 6.239 2.502 1.00 14.20 H new ATOM 504 N ASN A 35 -3.822 5.292 -2.533 1.00 3.24 N ATOM 505 CA ASN A 35 -2.793 5.569 -3.549 1.00 24.33 C ATOM 506 C ASN A 35 -1.444 5.866 -2.875 1.00 74.13 C ATOM 507 O ASN A 35 -0.444 5.227 -3.182 1.00 31.22 O ATOM 508 CB ASN A 35 -3.249 6.766 -4.444 1.00 71.03 C ATOM 509 CG ASN A 35 -2.209 7.261 -5.470 1.00 33.04 C ATOM 510 OD1 ASN A 35 -1.406 6.368 -6.030 1.00 21.10 O flip ATOM 511 ND2 ASN A 35 -2.163 8.451 -5.787 1.00 64.12 N flip ATOM 0 H ASN A 35 -4.642 5.893 -2.618 1.00 3.24 H new ATOM 0 HA ASN A 35 -2.664 4.691 -4.182 1.00 24.33 H new ATOM 0 HB2 ASN A 35 -4.152 6.473 -4.980 1.00 71.03 H new ATOM 0 HB3 ASN A 35 -3.520 7.599 -3.796 1.00 71.03 H new ATOM 0 HD21 ASN A 35 -2.790 9.122 -5.343 1.00 64.12 H new ATOM 0 HD22 ASN A 35 -1.497 8.765 -6.493 1.00 64.12 H new ATOM 518 N ALA A 36 -1.470 6.796 -1.907 1.00 0.13 N ATOM 519 CA ALA A 36 -0.269 7.301 -1.197 1.00 72.22 C ATOM 520 C ALA A 36 0.517 6.190 -0.446 1.00 34.03 C ATOM 521 O ALA A 36 1.742 6.269 -0.331 1.00 43.11 O ATOM 522 CB ALA A 36 -0.673 8.424 -0.224 1.00 54.44 C ATOM 0 H ALA A 36 -2.336 7.229 -1.586 1.00 0.13 H new ATOM 0 HA ALA A 36 0.408 7.690 -1.958 1.00 72.22 H new ATOM 0 HB1 ALA A 36 0.212 8.792 0.295 1.00 54.44 H new ATOM 0 HB2 ALA A 36 -1.132 9.241 -0.781 1.00 54.44 H new ATOM 0 HB3 ALA A 36 -1.385 8.036 0.504 1.00 54.44 H new ATOM 528 N CYS A 37 -0.203 5.180 0.092 1.00 14.30 N ATOM 529 CA CYS A 37 0.407 4.025 0.796 1.00 54.33 C ATOM 530 C CYS A 37 0.825 2.943 -0.219 1.00 73.31 C ATOM 531 O CYS A 37 1.809 2.222 -0.008 1.00 73.54 O ATOM 532 CB CYS A 37 -0.602 3.444 1.821 1.00 54.23 C ATOM 533 SG CYS A 37 -1.136 4.623 3.116 1.00 75.22 S ATOM 0 H CYS A 37 -1.221 5.141 0.052 1.00 14.30 H new ATOM 0 HA CYS A 37 1.297 4.361 1.328 1.00 54.33 H new ATOM 0 HB2 CYS A 37 -1.482 3.091 1.284 1.00 54.23 H new ATOM 0 HB3 CYS A 37 -0.152 2.575 2.302 1.00 54.23 H new ATOM 0 HG CYS A 37 -1.979 5.472 2.609 1.00 75.22 H new ATOM 538 N GLY A 38 0.058 2.855 -1.324 1.00 3.30 N ATOM 539 CA GLY A 38 0.279 1.847 -2.366 1.00 31.32 C ATOM 540 C GLY A 38 1.521 2.127 -3.200 1.00 12.44 C ATOM 541 O GLY A 38 2.180 1.190 -3.652 1.00 25.32 O ATOM 0 H GLY A 38 -0.726 3.479 -1.513 1.00 3.30 H new ATOM 0 HA2 GLY A 38 0.372 0.865 -1.902 1.00 31.32 H new ATOM 0 HA3 GLY A 38 -0.592 1.810 -3.020 1.00 31.32 H new ATOM 545 N LEU A 39 1.840 3.425 -3.388 1.00 12.51 N ATOM 546 CA LEU A 39 3.051 3.870 -4.113 1.00 73.20 C ATOM 547 C LEU A 39 4.309 3.308 -3.438 1.00 63.21 C ATOM 548 O LEU A 39 5.213 2.794 -4.104 1.00 31.05 O ATOM 549 CB LEU A 39 3.128 5.423 -4.166 1.00 21.22 C ATOM 550 CG LEU A 39 1.983 6.150 -4.941 1.00 65.52 C ATOM 551 CD1 LEU A 39 2.138 7.685 -4.861 1.00 24.10 C ATOM 552 CD2 LEU A 39 1.902 5.669 -6.409 1.00 64.44 C ATOM 0 H LEU A 39 1.266 4.194 -3.042 1.00 12.51 H new ATOM 0 HA LEU A 39 2.993 3.493 -5.134 1.00 73.20 H new ATOM 0 HB2 LEU A 39 3.140 5.799 -3.143 1.00 21.22 H new ATOM 0 HB3 LEU A 39 4.079 5.702 -4.620 1.00 21.22 H new ATOM 0 HG LEU A 39 1.042 5.888 -4.458 1.00 65.52 H new ATOM 0 HD11 LEU A 39 1.326 8.162 -5.410 1.00 24.10 H new ATOM 0 HD12 LEU A 39 2.105 8.000 -3.818 1.00 24.10 H new ATOM 0 HD13 LEU A 39 3.093 7.978 -5.298 1.00 24.10 H new ATOM 0 HD21 LEU A 39 1.095 6.194 -6.920 1.00 64.44 H new ATOM 0 HD22 LEU A 39 2.846 5.876 -6.912 1.00 64.44 H new ATOM 0 HD23 LEU A 39 1.707 4.597 -6.430 1.00 64.44 H new ATOM 564 N TYR A 40 4.306 3.363 -2.095 1.00 23.43 N ATOM 565 CA TYR A 40 5.440 2.944 -1.258 1.00 63.54 C ATOM 566 C TYR A 40 5.683 1.419 -1.382 1.00 41.13 C ATOM 567 O TYR A 40 6.835 0.969 -1.471 1.00 53.14 O ATOM 568 CB TYR A 40 5.200 3.361 0.232 1.00 53.40 C ATOM 569 CG TYR A 40 6.494 3.750 0.972 1.00 23.35 C ATOM 570 CD1 TYR A 40 7.531 2.830 1.162 1.00 63.44 C ATOM 571 CD2 TYR A 40 6.691 5.044 1.465 1.00 12.44 C ATOM 572 CE1 TYR A 40 8.699 3.178 1.811 1.00 61.52 C ATOM 573 CE2 TYR A 40 7.861 5.392 2.116 1.00 61.34 C ATOM 574 CZ TYR A 40 8.858 4.460 2.284 1.00 13.24 C ATOM 575 OH TYR A 40 10.018 4.807 2.938 1.00 51.11 O ATOM 0 H TYR A 40 3.509 3.703 -1.557 1.00 23.43 H new ATOM 0 HA TYR A 40 6.338 3.451 -1.612 1.00 63.54 H new ATOM 0 HB2 TYR A 40 4.507 4.202 0.260 1.00 53.40 H new ATOM 0 HB3 TYR A 40 4.721 2.536 0.760 1.00 53.40 H new ATOM 0 HD1 TYR A 40 7.415 1.822 0.792 1.00 63.44 H new ATOM 0 HD2 TYR A 40 5.916 5.785 1.335 1.00 12.44 H new ATOM 0 HE1 TYR A 40 9.483 2.448 1.947 1.00 61.52 H new ATOM 0 HE2 TYR A 40 7.991 6.396 2.492 1.00 61.34 H new ATOM 0 HH TYR A 40 9.973 5.748 3.208 1.00 51.11 H new ATOM 585 N MET A 41 4.584 0.636 -1.402 1.00 32.55 N ATOM 586 CA MET A 41 4.643 -0.843 -1.535 1.00 24.31 C ATOM 587 C MET A 41 4.946 -1.292 -2.972 1.00 11.30 C ATOM 588 O MET A 41 5.398 -2.423 -3.182 1.00 22.12 O ATOM 589 CB MET A 41 3.346 -1.532 -1.012 1.00 41.12 C ATOM 590 CG MET A 41 3.264 -1.617 0.517 1.00 71.10 C ATOM 591 SD MET A 41 2.175 -2.931 1.097 1.00 0.13 S ATOM 592 CE MET A 41 2.736 -3.139 2.791 1.00 53.14 C ATOM 0 H MET A 41 3.635 1.003 -1.327 1.00 32.55 H new ATOM 0 HA MET A 41 5.473 -1.164 -0.906 1.00 24.31 H new ATOM 0 HB2 MET A 41 2.480 -0.984 -1.383 1.00 41.12 H new ATOM 0 HB3 MET A 41 3.288 -2.539 -1.426 1.00 41.12 H new ATOM 0 HG2 MET A 41 4.264 -1.778 0.920 1.00 71.10 H new ATOM 0 HG3 MET A 41 2.912 -0.663 0.909 1.00 71.10 H new ATOM 0 HE1 MET A 41 2.787 -4.201 3.030 1.00 53.14 H new ATOM 0 HE2 MET A 41 3.725 -2.694 2.904 1.00 53.14 H new ATOM 0 HE3 MET A 41 2.038 -2.648 3.468 1.00 53.14 H new ATOM 602 N LYS A 42 4.685 -0.426 -3.957 1.00 33.10 N ATOM 603 CA LYS A 42 5.052 -0.705 -5.355 1.00 41.22 C ATOM 604 C LYS A 42 6.581 -0.521 -5.502 1.00 71.51 C ATOM 605 O LYS A 42 7.264 -1.362 -6.091 1.00 40.20 O ATOM 606 CB LYS A 42 4.241 0.225 -6.318 1.00 4.13 C ATOM 607 CG LYS A 42 4.127 -0.250 -7.805 1.00 51.32 C ATOM 608 CD LYS A 42 5.429 -0.086 -8.649 1.00 22.53 C ATOM 609 CE LYS A 42 5.886 1.381 -8.753 1.00 64.20 C ATOM 610 NZ LYS A 42 4.868 2.235 -9.407 1.00 21.24 N ATOM 0 H LYS A 42 4.223 0.472 -3.816 1.00 33.10 H new ATOM 0 HA LYS A 42 4.801 -1.730 -5.627 1.00 41.22 H new ATOM 0 HB2 LYS A 42 3.234 0.339 -5.917 1.00 4.13 H new ATOM 0 HB3 LYS A 42 4.701 1.213 -6.308 1.00 4.13 H new ATOM 0 HG2 LYS A 42 3.835 -1.300 -7.814 1.00 51.32 H new ATOM 0 HG3 LYS A 42 3.325 0.308 -8.289 1.00 51.32 H new ATOM 0 HD2 LYS A 42 6.225 -0.680 -8.201 1.00 22.53 H new ATOM 0 HD3 LYS A 42 5.261 -0.482 -9.650 1.00 22.53 H new ATOM 0 HE2 LYS A 42 6.096 1.767 -7.755 1.00 64.20 H new ATOM 0 HE3 LYS A 42 6.818 1.431 -9.317 1.00 64.20 H new ATOM 0 HZ1 LYS A 42 5.261 3.185 -9.564 1.00 21.24 H new ATOM 0 HZ2 LYS A 42 4.599 1.817 -10.320 1.00 21.24 H new ATOM 0 HZ3 LYS A 42 4.029 2.304 -8.797 1.00 21.24 H new ATOM 624 N LEU A 43 7.094 0.571 -4.919 1.00 61.44 N ATOM 625 CA LEU A 43 8.504 0.976 -5.031 1.00 3.44 C ATOM 626 C LEU A 43 9.449 0.074 -4.199 1.00 75.11 C ATOM 627 O LEU A 43 10.484 -0.373 -4.699 1.00 32.21 O ATOM 628 CB LEU A 43 8.642 2.456 -4.580 1.00 63.41 C ATOM 629 CG LEU A 43 7.948 3.529 -5.484 1.00 41.40 C ATOM 630 CD1 LEU A 43 7.982 4.930 -4.810 1.00 65.13 C ATOM 631 CD2 LEU A 43 8.583 3.562 -6.901 1.00 35.14 C ATOM 0 H LEU A 43 6.536 1.206 -4.349 1.00 61.44 H new ATOM 0 HA LEU A 43 8.803 0.866 -6.073 1.00 3.44 H new ATOM 0 HB2 LEU A 43 8.236 2.545 -3.572 1.00 63.41 H new ATOM 0 HB3 LEU A 43 9.703 2.696 -4.519 1.00 63.41 H new ATOM 0 HG LEU A 43 6.902 3.246 -5.602 1.00 41.40 H new ATOM 0 HD11 LEU A 43 7.494 5.658 -5.458 1.00 65.13 H new ATOM 0 HD12 LEU A 43 7.459 4.887 -3.854 1.00 65.13 H new ATOM 0 HD13 LEU A 43 9.017 5.229 -4.644 1.00 65.13 H new ATOM 0 HD21 LEU A 43 8.081 4.316 -7.507 1.00 35.14 H new ATOM 0 HD22 LEU A 43 9.642 3.807 -6.820 1.00 35.14 H new ATOM 0 HD23 LEU A 43 8.472 2.585 -7.372 1.00 35.14 H new ATOM 643 N HIS A 44 9.093 -0.176 -2.922 1.00 61.15 N ATOM 644 CA HIS A 44 10.026 -0.784 -1.922 1.00 13.15 C ATOM 645 C HIS A 44 9.421 -2.003 -1.205 1.00 13.25 C ATOM 646 O HIS A 44 10.085 -2.601 -0.353 1.00 73.31 O ATOM 647 CB HIS A 44 10.458 0.286 -0.878 1.00 44.22 C ATOM 648 CG HIS A 44 11.093 1.501 -1.490 1.00 20.31 C ATOM 649 ND1 HIS A 44 12.300 1.454 -2.141 1.00 15.33 N ATOM 650 CD2 HIS A 44 10.650 2.772 -1.622 1.00 32.44 C ATOM 651 CE1 HIS A 44 12.570 2.634 -2.655 1.00 21.43 C ATOM 652 NE2 HIS A 44 11.591 3.453 -2.356 1.00 3.14 N ATOM 0 H HIS A 44 8.167 0.031 -2.548 1.00 61.15 H new ATOM 0 HA HIS A 44 10.896 -1.139 -2.474 1.00 13.15 H new ATOM 0 HB2 HIS A 44 9.585 0.594 -0.303 1.00 44.22 H new ATOM 0 HB3 HIS A 44 11.159 -0.166 -0.176 1.00 44.22 H new ATOM 0 HD2 HIS A 44 9.730 3.176 -1.225 1.00 32.44 H new ATOM 0 HE1 HIS A 44 13.450 2.886 -3.227 1.00 21.43 H new ATOM 0 HE2 HIS A 44 11.537 4.436 -2.624 1.00 3.14 H new ATOM 661 N GLY A 45 8.160 -2.349 -1.526 1.00 62.40 N ATOM 662 CA GLY A 45 7.493 -3.534 -0.951 1.00 52.22 C ATOM 663 C GLY A 45 7.022 -3.350 0.501 1.00 34.13 C ATOM 664 O GLY A 45 6.416 -4.259 1.077 1.00 5.13 O ATOM 0 H GLY A 45 7.581 -1.824 -2.182 1.00 62.40 H new ATOM 0 HA2 GLY A 45 6.633 -3.789 -1.570 1.00 52.22 H new ATOM 0 HA3 GLY A 45 8.179 -4.380 -0.994 1.00 52.22 H new ATOM 668 N VAL A 46 7.302 -2.172 1.087 1.00 60.14 N ATOM 669 CA VAL A 46 6.974 -1.837 2.493 1.00 32.13 C ATOM 670 C VAL A 46 6.005 -0.635 2.515 1.00 51.11 C ATOM 671 O VAL A 46 5.986 0.142 1.553 1.00 55.14 O ATOM 672 CB VAL A 46 8.281 -1.528 3.330 1.00 33.15 C ATOM 673 CG1 VAL A 46 9.163 -2.795 3.479 1.00 33.34 C ATOM 674 CG2 VAL A 46 9.088 -0.351 2.724 1.00 21.15 C ATOM 0 H VAL A 46 7.769 -1.412 0.593 1.00 60.14 H new ATOM 0 HA VAL A 46 6.492 -2.696 2.959 1.00 32.13 H new ATOM 0 HB VAL A 46 7.962 -1.222 4.326 1.00 33.15 H new ATOM 0 HG11 VAL A 46 10.054 -2.552 4.058 1.00 33.34 H new ATOM 0 HG12 VAL A 46 8.598 -3.574 3.991 1.00 33.34 H new ATOM 0 HG13 VAL A 46 9.458 -3.151 2.492 1.00 33.34 H new ATOM 0 HG21 VAL A 46 9.977 -0.171 3.328 1.00 21.15 H new ATOM 0 HG22 VAL A 46 9.385 -0.600 1.705 1.00 21.15 H new ATOM 0 HG23 VAL A 46 8.469 0.546 2.712 1.00 21.15 H new ATOM 684 N PRO A 47 5.160 -0.464 3.583 1.00 71.32 N ATOM 685 CA PRO A 47 4.102 0.581 3.593 1.00 50.02 C ATOM 686 C PRO A 47 4.648 2.001 3.848 1.00 64.43 C ATOM 687 O PRO A 47 5.845 2.194 4.099 1.00 42.51 O ATOM 688 CB PRO A 47 3.191 0.118 4.750 1.00 22.34 C ATOM 689 CG PRO A 47 4.118 -0.547 5.719 1.00 21.33 C ATOM 690 CD PRO A 47 5.163 -1.245 4.866 1.00 24.31 C ATOM 0 HA PRO A 47 3.598 0.668 2.630 1.00 50.02 H new ATOM 0 HB2 PRO A 47 2.675 0.961 5.210 1.00 22.34 H new ATOM 0 HB3 PRO A 47 2.424 -0.572 4.398 1.00 22.34 H new ATOM 0 HG2 PRO A 47 4.579 0.182 6.385 1.00 21.33 H new ATOM 0 HG3 PRO A 47 3.584 -1.260 6.347 1.00 21.33 H new ATOM 0 HD2 PRO A 47 6.144 -1.228 5.342 1.00 24.31 H new ATOM 0 HD3 PRO A 47 4.908 -2.291 4.698 1.00 24.31 H new ATOM 698 N ARG A 48 3.742 2.985 3.745 1.00 12.24 N ATOM 699 CA ARG A 48 4.011 4.380 4.118 1.00 52.32 C ATOM 700 C ARG A 48 4.166 4.458 5.663 1.00 24.12 C ATOM 701 O ARG A 48 3.207 4.173 6.382 1.00 74.24 O ATOM 702 CB ARG A 48 2.853 5.270 3.594 1.00 23.31 C ATOM 703 CG ARG A 48 3.108 6.788 3.672 1.00 15.22 C ATOM 704 CD ARG A 48 1.998 7.587 2.971 1.00 1.31 C ATOM 705 NE ARG A 48 2.242 9.047 2.996 1.00 71.43 N ATOM 706 CZ ARG A 48 2.455 9.824 1.919 1.00 1.14 C ATOM 707 NH1 ARG A 48 2.477 9.307 0.696 1.00 42.34 N ATOM 708 NH2 ARG A 48 2.656 11.126 2.076 1.00 23.12 N ATOM 0 H ARG A 48 2.795 2.833 3.398 1.00 12.24 H new ATOM 0 HA ARG A 48 4.936 4.743 3.670 1.00 52.32 H new ATOM 0 HB2 ARG A 48 2.652 5.004 2.556 1.00 23.31 H new ATOM 0 HB3 ARG A 48 1.952 5.039 4.162 1.00 23.31 H new ATOM 0 HG2 ARG A 48 3.172 7.093 4.716 1.00 15.22 H new ATOM 0 HG3 ARG A 48 4.069 7.020 3.213 1.00 15.22 H new ATOM 0 HD2 ARG A 48 1.915 7.254 1.936 1.00 1.31 H new ATOM 0 HD3 ARG A 48 1.043 7.374 3.452 1.00 1.31 H new ATOM 0 HE ARG A 48 2.249 9.503 3.908 1.00 71.43 H new ATOM 0 HH11 ARG A 48 2.331 8.306 0.563 1.00 42.34 H new ATOM 0 HH12 ARG A 48 2.640 9.911 -0.110 1.00 42.34 H new ATOM 0 HH21 ARG A 48 2.649 11.534 3.011 1.00 23.12 H new ATOM 0 HH22 ARG A 48 2.818 11.719 1.262 1.00 23.12 H new ATOM 722 N PRO A 49 5.389 4.803 6.188 1.00 55.13 N ATOM 723 CA PRO A 49 5.749 4.598 7.619 1.00 2.34 C ATOM 724 C PRO A 49 4.916 5.438 8.621 1.00 51.23 C ATOM 725 O PRO A 49 5.022 6.671 8.656 1.00 64.23 O ATOM 726 CB PRO A 49 7.258 4.995 7.672 1.00 32.12 C ATOM 727 CG PRO A 49 7.716 4.969 6.243 1.00 52.42 C ATOM 728 CD PRO A 49 6.523 5.423 5.443 1.00 71.24 C ATOM 0 HA PRO A 49 5.543 3.573 7.927 1.00 2.34 H new ATOM 0 HB2 PRO A 49 7.391 5.984 8.111 1.00 32.12 H new ATOM 0 HB3 PRO A 49 7.829 4.296 8.282 1.00 32.12 H new ATOM 0 HG2 PRO A 49 8.569 5.630 6.090 1.00 52.42 H new ATOM 0 HG3 PRO A 49 8.032 3.968 5.948 1.00 52.42 H new ATOM 0 HD2 PRO A 49 6.444 6.510 5.411 1.00 71.24 H new ATOM 0 HD3 PRO A 49 6.570 5.077 4.411 1.00 71.24 H new ATOM 736 N LEU A 50 4.055 4.747 9.391 1.00 5.51 N ATOM 737 CA LEU A 50 3.430 5.294 10.616 1.00 54.44 C ATOM 738 C LEU A 50 4.415 5.071 11.783 1.00 14.13 C ATOM 739 O LEU A 50 4.638 3.925 12.187 1.00 30.44 O ATOM 740 CB LEU A 50 2.047 4.614 10.916 1.00 65.25 C ATOM 741 CG LEU A 50 0.794 5.151 10.125 1.00 35.44 C ATOM 742 CD1 LEU A 50 0.520 6.649 10.446 1.00 12.33 C ATOM 743 CD2 LEU A 50 0.930 4.919 8.595 1.00 63.41 C ATOM 0 H LEU A 50 3.770 3.790 9.183 1.00 5.51 H new ATOM 0 HA LEU A 50 3.228 6.357 10.482 1.00 54.44 H new ATOM 0 HB2 LEU A 50 2.144 3.548 10.712 1.00 65.25 H new ATOM 0 HB3 LEU A 50 1.844 4.718 11.982 1.00 65.25 H new ATOM 0 HG LEU A 50 -0.068 4.575 10.463 1.00 35.44 H new ATOM 0 HD11 LEU A 50 -0.350 6.988 9.884 1.00 12.33 H new ATOM 0 HD12 LEU A 50 0.330 6.764 11.513 1.00 12.33 H new ATOM 0 HD13 LEU A 50 1.388 7.246 10.166 1.00 12.33 H new ATOM 0 HD21 LEU A 50 0.045 5.304 8.089 1.00 63.41 H new ATOM 0 HD22 LEU A 50 1.814 5.438 8.225 1.00 63.41 H new ATOM 0 HD23 LEU A 50 1.026 3.852 8.396 1.00 63.41 H new