USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 273 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 CYS SG : rot 86:sc= 1.13 USER MOD Set 1.2: A 32 CYS SG : rot -50:sc= 0.837 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -4.06! C(o=-4!,f=-6.5!) USER MOD Set 1.4: A 54 CYS SG : rot -157:sc= -1.87 USER MOD Set 2.1: A 18 CYS SG : rot -154:sc= -0.584 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.16 X(o=-1.6,f=-1.1) USER MOD Set 2.3: A 21 CYS SG : rot 129:sc= 0.976 USER MOD Set 2.4: A 38 CYS SG : rot -54:sc= 0.717 USER MOD Set 2.5: A 42 CYS SG : rot -149:sc= -2.55! USER MOD Set 2.6: A 45 LYS NZ :NH3+ 164:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.289) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.358 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.776 X(o=-0.78,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 57:sc= 0.0163 USER MOD Single : A 37 TYR OH : rot -140:sc= -0.375 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.842 X(o=-0.84,f=-0.58) USER MOD Single : A 44 HIS : no HD1:sc= -0.058 X(o=-0.058,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -1.35 K(o=-1.4,f=-4.1) USER MOD Single : A 52 HIS : no HD1:sc= -4.25! C(o=-4.2!,f=-4.2!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.287 5.158 6.982 1.00 0.00 N ATOM 209 CA CYS A 18 5.156 3.706 6.971 1.00 0.00 C ATOM 210 C CYS A 18 4.206 3.237 8.070 1.00 0.00 C ATOM 211 O CYS A 18 4.434 3.495 9.252 1.00 0.00 O ATOM 212 CB CYS A 18 6.525 3.047 7.150 1.00 0.00 C ATOM 213 SG CYS A 18 6.467 1.230 7.262 1.00 0.00 S ATOM 0 HA CYS A 18 4.742 3.411 6.007 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.164 3.328 6.313 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.991 3.441 8.053 1.00 0.00 H new ATOM 0 HG CYS A 18 7.496 0.803 7.931 1.00 0.00 H new ATOM 218 N TRP A 19 3.143 2.548 7.671 1.00 0.00 N ATOM 219 CA TRP A 19 2.159 2.043 8.622 1.00 0.00 C ATOM 220 C TRP A 19 2.818 1.141 9.660 1.00 0.00 C ATOM 221 O TRP A 19 2.486 1.196 10.843 1.00 0.00 O ATOM 222 CB TRP A 19 1.057 1.277 7.888 1.00 0.00 C ATOM 223 CG TRP A 19 0.115 2.168 7.137 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.367 3.430 6.681 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.231 1.863 6.755 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.741 3.929 6.040 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.735 2.986 6.070 1.00 0.00 C ATOM 228 CE3 TRP A 19 -2.059 0.750 6.923 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -3.028 3.027 5.557 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.343 0.792 6.413 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.817 1.923 5.736 1.00 0.00 C ATOM 0 H TRP A 19 2.940 2.326 6.696 1.00 0.00 H new ATOM 0 HA TRP A 19 1.717 2.896 9.138 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.515 0.574 7.192 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.491 0.688 8.610 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.301 3.959 6.806 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.812 4.852 5.611 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.702 -0.127 7.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.396 3.899 5.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.992 -0.062 6.539 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.825 1.924 5.348 1.00 0.00 H new ATOM 242 N ASN A 20 3.753 0.311 9.208 1.00 0.00 N ATOM 243 CA ASN A 20 4.458 -0.603 10.099 1.00 0.00 C ATOM 244 C ASN A 20 5.340 0.164 11.080 1.00 0.00 C ATOM 245 O ASN A 20 5.010 0.292 12.259 1.00 0.00 O ATOM 246 CB ASN A 20 5.310 -1.582 9.288 1.00 0.00 C ATOM 247 CG ASN A 20 5.999 -2.611 10.164 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.345 -3.424 10.817 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.326 -2.580 10.181 1.00 0.00 N ATOM 0 H ASN A 20 4.040 0.253 8.231 1.00 0.00 H new ATOM 0 HA ASN A 20 3.715 -1.162 10.668 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.679 -2.092 8.560 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.060 -1.027 8.725 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.844 -3.248 10.751 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.827 -1.888 9.624 1.00 0.00 H new ATOM 256 N CYS A 21 6.462 0.674 10.584 1.00 0.00 N ATOM 257 CA CYS A 21 7.392 1.429 11.414 1.00 0.00 C ATOM 258 C CYS A 21 6.785 2.765 11.834 1.00 0.00 C ATOM 259 O CYS A 21 6.441 2.964 12.999 1.00 0.00 O ATOM 260 CB CYS A 21 8.703 1.666 10.663 1.00 0.00 C ATOM 261 SG CYS A 21 9.337 0.198 9.791 1.00 0.00 S ATOM 0 H CYS A 21 6.749 0.578 9.610 1.00 0.00 H new ATOM 0 HA CYS A 21 7.596 0.844 12.311 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.555 2.469 9.941 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.458 2.009 11.371 1.00 0.00 H new ATOM 0 HG CYS A 21 9.597 0.506 8.555 1.00 0.00 H new ATOM 266 N GLY A 22 6.657 3.678 10.876 1.00 0.00 N ATOM 267 CA GLY A 22 6.091 4.983 11.165 1.00 0.00 C ATOM 268 C GLY A 22 7.019 6.116 10.774 1.00 0.00 C ATOM 269 O GLY A 22 6.565 7.191 10.381 1.00 0.00 O ATOM 0 H GLY A 22 6.935 3.537 9.905 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.146 5.092 10.633 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.868 5.051 12.230 1.00 0.00 H new ATOM 273 N ARG A 23 8.321 5.877 10.884 1.00 0.00 N ATOM 274 CA ARG A 23 9.315 6.888 10.541 1.00 0.00 C ATOM 275 C ARG A 23 9.008 7.514 9.184 1.00 0.00 C ATOM 276 O ARG A 23 8.621 8.680 9.100 1.00 0.00 O ATOM 277 CB ARG A 23 10.715 6.272 10.525 1.00 0.00 C ATOM 278 CG ARG A 23 11.322 6.102 11.909 1.00 0.00 C ATOM 279 CD ARG A 23 12.825 5.886 11.835 1.00 0.00 C ATOM 280 NE ARG A 23 13.412 5.664 13.154 1.00 0.00 N ATOM 281 CZ ARG A 23 14.702 5.831 13.422 1.00 0.00 C ATOM 282 NH1 ARG A 23 15.536 6.219 12.467 1.00 0.00 N ATOM 283 NH2 ARG A 23 15.160 5.609 14.647 1.00 0.00 N ATOM 0 H ARG A 23 8.713 4.993 11.208 1.00 0.00 H new ATOM 0 HA ARG A 23 9.278 7.670 11.299 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.669 5.299 10.036 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.372 6.900 9.924 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.109 6.985 12.512 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.856 5.254 12.410 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.037 5.029 11.195 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.294 6.754 11.371 1.00 0.00 H new ATOM 0 HE ARG A 23 12.797 5.364 13.911 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.187 6.390 11.524 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.526 6.347 12.676 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.521 5.310 15.384 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.151 5.737 14.852 1.00 0.00 H new ATOM 297 N LYS A 24 9.183 6.733 8.124 1.00 0.00 N ATOM 298 CA LYS A 24 8.924 7.209 6.771 1.00 0.00 C ATOM 299 C LYS A 24 8.477 6.065 5.867 1.00 0.00 C ATOM 300 O LYS A 24 8.656 4.893 6.200 1.00 0.00 O ATOM 301 CB LYS A 24 10.177 7.871 6.193 1.00 0.00 C ATOM 302 CG LYS A 24 9.990 8.397 4.780 1.00 0.00 C ATOM 303 CD LYS A 24 11.100 9.360 4.392 1.00 0.00 C ATOM 304 CE LYS A 24 12.268 8.632 3.744 1.00 0.00 C ATOM 305 NZ LYS A 24 13.245 8.140 4.754 1.00 0.00 N ATOM 0 H LYS A 24 9.504 5.766 8.176 1.00 0.00 H new ATOM 0 HA LYS A 24 8.121 7.945 6.819 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.475 8.695 6.842 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.994 7.150 6.198 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.970 7.562 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.026 8.901 4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.709 10.109 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.448 9.892 5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.893 7.790 3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.772 9.302 3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.198 8.475 4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.984 8.501 5.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.236 7.100 4.768 1.00 0.00 H new ATOM 319 N ALA A 25 7.898 6.412 4.723 1.00 0.00 N ATOM 320 CA ALA A 25 7.430 5.413 3.770 1.00 0.00 C ATOM 321 C ALA A 25 7.962 5.698 2.370 1.00 0.00 C ATOM 322 O ALA A 25 7.839 6.813 1.864 1.00 0.00 O ATOM 323 CB ALA A 25 5.909 5.366 3.759 1.00 0.00 C ATOM 0 H ALA A 25 7.742 7.377 4.433 1.00 0.00 H new ATOM 0 HA ALA A 25 7.811 4.441 4.084 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.573 4.616 3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.546 5.107 4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.517 6.342 3.473 1.00 0.00 H new ATOM 329 N SER A 26 8.554 4.683 1.749 1.00 0.00 N ATOM 330 CA SER A 26 9.110 4.826 0.408 1.00 0.00 C ATOM 331 C SER A 26 8.260 4.078 -0.615 1.00 0.00 C ATOM 332 O SER A 26 8.138 4.501 -1.764 1.00 0.00 O ATOM 333 CB SER A 26 10.548 4.306 0.371 1.00 0.00 C ATOM 334 OG SER A 26 11.210 4.721 -0.812 1.00 0.00 O ATOM 0 H SER A 26 8.661 3.752 2.153 1.00 0.00 H new ATOM 0 HA SER A 26 9.108 5.885 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.092 4.670 1.243 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.546 3.217 0.428 1.00 0.00 H new ATOM 0 HG SER A 26 12.128 4.377 -0.811 1.00 0.00 H new ATOM 340 N GLU A 27 7.676 2.963 -0.187 1.00 0.00 N ATOM 341 CA GLU A 27 6.838 2.155 -1.066 1.00 0.00 C ATOM 342 C GLU A 27 5.366 2.289 -0.688 1.00 0.00 C ATOM 343 O GLU A 27 5.005 3.084 0.180 1.00 0.00 O ATOM 344 CB GLU A 27 7.261 0.686 -1.002 1.00 0.00 C ATOM 345 CG GLU A 27 8.392 0.337 -1.954 1.00 0.00 C ATOM 346 CD GLU A 27 8.016 0.543 -3.408 1.00 0.00 C ATOM 347 OE1 GLU A 27 7.082 -0.139 -3.881 1.00 0.00 O ATOM 348 OE2 GLU A 27 8.653 1.386 -4.073 1.00 0.00 O ATOM 0 H GLU A 27 7.767 2.599 0.761 1.00 0.00 H new ATOM 0 HA GLU A 27 6.968 2.519 -2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.568 0.449 0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.399 0.058 -1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.262 0.949 -1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.682 -0.703 -1.802 1.00 0.00 H new ATOM 355 N THR A 28 4.518 1.505 -1.348 1.00 0.00 N ATOM 356 CA THR A 28 3.085 1.536 -1.084 1.00 0.00 C ATOM 357 C THR A 28 2.425 0.221 -1.479 1.00 0.00 C ATOM 358 O THR A 28 2.797 -0.398 -2.477 1.00 0.00 O ATOM 359 CB THR A 28 2.399 2.690 -1.840 1.00 0.00 C ATOM 360 OG1 THR A 28 3.225 3.859 -1.803 1.00 0.00 O ATOM 361 CG2 THR A 28 1.040 3.003 -1.232 1.00 0.00 C ATOM 0 H THR A 28 4.800 0.841 -2.069 1.00 0.00 H new ATOM 0 HA THR A 28 2.964 1.692 -0.012 1.00 0.00 H new ATOM 0 HB THR A 28 2.253 2.381 -2.875 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.783 4.587 -2.287 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.575 3.821 -1.782 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.404 2.120 -1.288 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.166 3.293 -0.189 1.00 0.00 H new ATOM 369 N CYS A 29 1.441 -0.202 -0.692 1.00 0.00 N ATOM 370 CA CYS A 29 0.727 -1.445 -0.960 1.00 0.00 C ATOM 371 C CYS A 29 0.331 -1.539 -2.431 1.00 0.00 C ATOM 372 O CYS A 29 -0.416 -0.702 -2.937 1.00 0.00 O ATOM 373 CB CYS A 29 -0.519 -1.543 -0.077 1.00 0.00 C ATOM 374 SG CYS A 29 -1.668 -2.872 -0.558 1.00 0.00 S ATOM 0 H CYS A 29 1.120 0.298 0.137 1.00 0.00 H new ATOM 0 HA CYS A 29 1.394 -2.275 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.208 -1.702 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.049 -0.591 -0.107 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.306 -3.985 0.008 1.00 0.00 H new ATOM 379 N SER A 30 0.837 -2.563 -3.110 1.00 0.00 N ATOM 380 CA SER A 30 0.539 -2.764 -4.523 1.00 0.00 C ATOM 381 C SER A 30 -0.827 -3.420 -4.703 1.00 0.00 C ATOM 382 O SER A 30 -1.012 -4.266 -5.577 1.00 0.00 O ATOM 383 CB SER A 30 1.621 -3.626 -5.177 1.00 0.00 C ATOM 384 OG SER A 30 2.887 -2.991 -5.113 1.00 0.00 O ATOM 0 H SER A 30 1.455 -3.266 -2.705 1.00 0.00 H new ATOM 0 HA SER A 30 0.520 -1.787 -5.007 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.670 -4.594 -4.678 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.359 -3.817 -6.218 1.00 0.00 H new ATOM 0 HG SER A 30 3.561 -3.563 -5.536 1.00 0.00 H new ATOM 390 N GLY A 31 -1.781 -3.023 -3.867 1.00 0.00 N ATOM 391 CA GLY A 31 -3.118 -3.581 -3.948 1.00 0.00 C ATOM 392 C GLY A 31 -4.197 -2.525 -3.817 1.00 0.00 C ATOM 393 O GLY A 31 -5.196 -2.553 -4.536 1.00 0.00 O ATOM 0 H GLY A 31 -1.652 -2.325 -3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.235 -4.099 -4.900 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.246 -4.326 -3.162 1.00 0.00 H new ATOM 397 N CYS A 32 -3.998 -1.590 -2.894 1.00 0.00 N ATOM 398 CA CYS A 32 -4.962 -0.520 -2.668 1.00 0.00 C ATOM 399 C CYS A 32 -4.296 0.848 -2.790 1.00 0.00 C ATOM 400 O CYS A 32 -4.971 1.874 -2.859 1.00 0.00 O ATOM 401 CB CYS A 32 -5.603 -0.666 -1.286 1.00 0.00 C ATOM 402 SG CYS A 32 -4.416 -0.599 0.094 1.00 0.00 S ATOM 0 H CYS A 32 -3.177 -1.552 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.737 -0.596 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.342 0.124 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.139 -1.614 -1.244 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.432 -1.416 -0.140 1.00 0.00 H new ATOM 407 N ASN A 33 -2.967 0.852 -2.816 1.00 0.00 N ATOM 408 CA ASN A 33 -2.209 2.093 -2.929 1.00 0.00 C ATOM 409 C ASN A 33 -2.567 3.055 -1.800 1.00 0.00 C ATOM 410 O ASN A 33 -2.587 4.271 -1.988 1.00 0.00 O ATOM 411 CB ASN A 33 -2.475 2.756 -4.283 1.00 0.00 C ATOM 412 CG ASN A 33 -1.646 4.009 -4.486 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.461 4.043 -4.152 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.266 5.046 -5.035 1.00 0.00 N ATOM 0 H ASN A 33 -2.393 0.011 -2.760 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.149 1.850 -2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.257 2.046 -5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.533 3.007 -4.360 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.759 5.916 -5.196 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.249 4.973 -5.296 1.00 0.00 H new ATOM 421 N THR A 34 -2.850 2.500 -0.626 1.00 0.00 N ATOM 422 CA THR A 34 -3.208 3.307 0.534 1.00 0.00 C ATOM 423 C THR A 34 -2.222 3.095 1.677 1.00 0.00 C ATOM 424 O THR A 34 -1.800 4.049 2.330 1.00 0.00 O ATOM 425 CB THR A 34 -4.629 2.979 1.030 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.592 3.348 0.036 1.00 0.00 O ATOM 427 CG2 THR A 34 -4.930 3.709 2.330 1.00 0.00 C ATOM 0 H THR A 34 -2.838 1.495 -0.453 1.00 0.00 H new ATOM 0 HA THR A 34 -3.173 4.349 0.216 1.00 0.00 H new ATOM 0 HB THR A 34 -4.688 1.906 1.212 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.389 2.885 -0.804 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.939 3.462 2.661 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.213 3.405 3.093 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.854 4.784 2.169 1.00 0.00 H new ATOM 435 N ALA A 35 -1.858 1.839 1.913 1.00 0.00 N ATOM 436 CA ALA A 35 -0.919 1.503 2.976 1.00 0.00 C ATOM 437 C ALA A 35 0.507 1.877 2.587 1.00 0.00 C ATOM 438 O ALA A 35 1.056 1.348 1.620 1.00 0.00 O ATOM 439 CB ALA A 35 -1.006 0.021 3.308 1.00 0.00 C ATOM 0 H ALA A 35 -2.199 1.037 1.382 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.189 2.079 3.861 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.299 -0.216 4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.017 -0.219 3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.764 -0.565 2.421 1.00 0.00 H new ATOM 445 N ARG A 36 1.102 2.792 3.346 1.00 0.00 N ATOM 446 CA ARG A 36 2.464 3.238 3.079 1.00 0.00 C ATOM 447 C ARG A 36 3.477 2.354 3.799 1.00 0.00 C ATOM 448 O ARG A 36 3.204 1.837 4.883 1.00 0.00 O ATOM 449 CB ARG A 36 2.641 4.694 3.514 1.00 0.00 C ATOM 450 CG ARG A 36 1.594 5.634 2.937 1.00 0.00 C ATOM 451 CD ARG A 36 1.726 5.755 1.427 1.00 0.00 C ATOM 452 NE ARG A 36 0.870 6.807 0.886 1.00 0.00 N ATOM 453 CZ ARG A 36 1.012 7.315 -0.333 1.00 0.00 C ATOM 454 NH1 ARG A 36 1.971 6.870 -1.133 1.00 0.00 N ATOM 455 NH2 ARG A 36 0.193 8.271 -0.754 1.00 0.00 N ATOM 0 H ARG A 36 0.662 3.239 4.151 1.00 0.00 H new ATOM 0 HA ARG A 36 2.640 3.162 2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.604 4.746 4.602 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.631 5.037 3.212 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.598 5.269 3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.697 6.619 3.392 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.764 5.964 1.169 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.468 4.803 0.963 1.00 0.00 H new ATOM 0 HE ARG A 36 0.122 7.172 1.476 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.602 6.136 -0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.078 7.262 -2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.546 8.616 -0.141 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.303 8.661 -1.690 1.00 0.00 H new ATOM 469 N TYR A 37 4.645 2.184 3.190 1.00 0.00 N ATOM 470 CA TYR A 37 5.697 1.359 3.772 1.00 0.00 C ATOM 471 C TYR A 37 7.075 1.943 3.473 1.00 0.00 C ATOM 472 O TYR A 37 7.273 2.607 2.455 1.00 0.00 O ATOM 473 CB TYR A 37 5.609 -0.070 3.236 1.00 0.00 C ATOM 474 CG TYR A 37 4.467 -0.868 3.824 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.338 -1.024 5.198 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.518 -1.467 3.004 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.296 -1.752 5.740 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.473 -2.196 3.537 1.00 0.00 C ATOM 479 CZ TYR A 37 2.366 -2.336 4.905 1.00 0.00 C ATOM 480 OH TYR A 37 1.327 -3.063 5.439 1.00 0.00 O ATOM 0 H TYR A 37 4.887 2.606 2.294 1.00 0.00 H new ATOM 0 HA TYR A 37 5.555 1.343 4.853 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.498 -0.036 2.152 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.547 -0.586 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.065 -0.568 5.854 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.599 -1.361 1.932 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.210 -1.863 6.811 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.743 -2.654 2.886 1.00 0.00 H new ATOM 0 HH TYR A 37 1.168 -3.859 4.890 1.00 0.00 H new ATOM 490 N CYS A 38 8.024 1.690 4.367 1.00 0.00 N ATOM 491 CA CYS A 38 9.384 2.189 4.201 1.00 0.00 C ATOM 492 C CYS A 38 10.142 1.368 3.162 1.00 0.00 C ATOM 493 O CYS A 38 11.304 1.641 2.866 1.00 0.00 O ATOM 494 CB CYS A 38 10.129 2.154 5.537 1.00 0.00 C ATOM 495 SG CYS A 38 10.236 0.496 6.285 1.00 0.00 S ATOM 0 H CYS A 38 7.877 1.142 5.215 1.00 0.00 H new ATOM 0 HA CYS A 38 9.326 3.220 3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.138 2.540 5.389 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.631 2.825 6.237 1.00 0.00 H new ATOM 0 HG CYS A 38 9.044 -0.014 6.382 1.00 0.00 H new ATOM 500 N GLY A 39 9.473 0.360 2.610 1.00 0.00 N ATOM 501 CA GLY A 39 10.098 -0.486 1.610 1.00 0.00 C ATOM 502 C GLY A 39 9.245 -1.687 1.251 1.00 0.00 C ATOM 503 O GLY A 39 8.450 -2.157 2.065 1.00 0.00 O ATOM 0 H GLY A 39 8.510 0.114 2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.291 0.100 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.064 -0.828 1.981 1.00 0.00 H new ATOM 507 N SER A 40 9.410 -2.184 0.029 1.00 0.00 N ATOM 508 CA SER A 40 8.645 -3.334 -0.437 1.00 0.00 C ATOM 509 C SER A 40 8.688 -4.466 0.585 1.00 0.00 C ATOM 510 O SER A 40 7.700 -5.172 0.788 1.00 0.00 O ATOM 511 CB SER A 40 9.188 -3.824 -1.781 1.00 0.00 C ATOM 512 OG SER A 40 10.583 -4.066 -1.709 1.00 0.00 O ATOM 0 H SER A 40 10.066 -1.808 -0.655 1.00 0.00 H new ATOM 0 HA SER A 40 7.608 -3.022 -0.564 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.672 -4.738 -2.074 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.984 -3.081 -2.552 1.00 0.00 H new ATOM 0 HG SER A 40 10.906 -4.380 -2.579 1.00 0.00 H new ATOM 518 N PHE A 41 9.840 -4.632 1.226 1.00 0.00 N ATOM 519 CA PHE A 41 10.014 -5.678 2.227 1.00 0.00 C ATOM 520 C PHE A 41 9.034 -5.494 3.382 1.00 0.00 C ATOM 521 O PHE A 41 8.344 -6.432 3.782 1.00 0.00 O ATOM 522 CB PHE A 41 11.450 -5.674 2.755 1.00 0.00 C ATOM 523 CG PHE A 41 11.888 -6.999 3.311 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.134 -7.643 4.279 1.00 0.00 C ATOM 525 CD2 PHE A 41 13.053 -7.601 2.865 1.00 0.00 C ATOM 526 CE1 PHE A 41 11.534 -8.862 4.793 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.458 -8.821 3.374 1.00 0.00 C ATOM 528 CZ PHE A 41 12.698 -9.451 4.340 1.00 0.00 C ATOM 0 H PHE A 41 10.667 -4.056 1.070 1.00 0.00 H new ATOM 0 HA PHE A 41 9.812 -6.638 1.752 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.124 -5.387 1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.541 -4.915 3.532 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.223 -7.187 4.636 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.652 -7.112 2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.937 -9.353 5.548 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.368 -9.281 3.017 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.014 -10.403 4.741 1.00 0.00 H new ATOM 538 N CYS A 42 8.980 -4.278 3.916 1.00 0.00 N ATOM 539 CA CYS A 42 8.088 -3.969 5.026 1.00 0.00 C ATOM 540 C CYS A 42 6.633 -4.227 4.643 1.00 0.00 C ATOM 541 O CYS A 42 5.773 -4.391 5.508 1.00 0.00 O ATOM 542 CB CYS A 42 8.261 -2.511 5.457 1.00 0.00 C ATOM 543 SG CYS A 42 7.599 -2.141 7.113 1.00 0.00 S ATOM 0 H CYS A 42 9.544 -3.490 3.597 1.00 0.00 H new ATOM 0 HA CYS A 42 8.348 -4.621 5.860 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.322 -2.261 5.437 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.768 -1.867 4.728 1.00 0.00 H new ATOM 0 HG CYS A 42 7.191 -0.907 7.152 1.00 0.00 H new ATOM 548 N GLN A 43 6.368 -4.263 3.341 1.00 0.00 N ATOM 549 CA GLN A 43 5.018 -4.501 2.844 1.00 0.00 C ATOM 550 C GLN A 43 4.715 -5.995 2.786 1.00 0.00 C ATOM 551 O GLN A 43 3.682 -6.449 3.281 1.00 0.00 O ATOM 552 CB GLN A 43 4.846 -3.881 1.456 1.00 0.00 C ATOM 553 CG GLN A 43 3.517 -4.217 0.800 1.00 0.00 C ATOM 554 CD GLN A 43 3.553 -4.057 -0.707 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.417 -3.367 -1.249 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.612 -4.696 -1.393 1.00 0.00 N ATOM 0 H GLN A 43 7.069 -4.131 2.612 1.00 0.00 H new ATOM 0 HA GLN A 43 4.316 -4.032 3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.938 -2.798 1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.656 -4.222 0.812 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.244 -5.243 1.046 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.740 -3.573 1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.915 -5.257 -0.903 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.586 -4.626 -2.410 1.00 0.00 H new ATOM 565 N HIS A 44 5.620 -6.755 2.179 1.00 0.00 N ATOM 566 CA HIS A 44 5.450 -8.198 2.057 1.00 0.00 C ATOM 567 C HIS A 44 5.169 -8.829 3.418 1.00 0.00 C ATOM 568 O HIS A 44 4.323 -9.715 3.542 1.00 0.00 O ATOM 569 CB HIS A 44 6.696 -8.830 1.437 1.00 0.00 C ATOM 570 CG HIS A 44 6.899 -8.465 -0.002 1.00 0.00 C ATOM 571 ND1 HIS A 44 7.871 -9.039 -0.794 1.00 0.00 N ATOM 572 CD2 HIS A 44 6.248 -7.579 -0.791 1.00 0.00 C ATOM 573 CE1 HIS A 44 7.810 -8.521 -2.007 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.832 -7.633 -2.032 1.00 0.00 N ATOM 0 H HIS A 44 6.479 -6.395 1.764 1.00 0.00 H new ATOM 0 HA HIS A 44 4.596 -8.384 1.406 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.572 -8.523 2.008 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.624 -9.914 1.522 1.00 0.00 H new ATOM 0 HD2 HIS A 44 5.422 -6.947 -0.499 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.450 -8.779 -2.837 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.556 -7.078 -2.842 1.00 0.00 H new ATOM 583 N LYS A 45 5.886 -8.368 4.437 1.00 0.00 N ATOM 584 CA LYS A 45 5.715 -8.885 5.790 1.00 0.00 C ATOM 585 C LYS A 45 4.452 -8.321 6.433 1.00 0.00 C ATOM 586 O LYS A 45 3.764 -9.013 7.184 1.00 0.00 O ATOM 587 CB LYS A 45 6.934 -8.540 6.648 1.00 0.00 C ATOM 588 CG LYS A 45 7.045 -7.062 6.982 1.00 0.00 C ATOM 589 CD LYS A 45 8.475 -6.671 7.312 1.00 0.00 C ATOM 590 CE LYS A 45 8.524 -5.448 8.215 1.00 0.00 C ATOM 591 NZ LYS A 45 8.286 -5.803 9.642 1.00 0.00 N ATOM 0 H LYS A 45 6.592 -7.637 4.352 1.00 0.00 H new ATOM 0 HA LYS A 45 5.617 -9.969 5.728 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.888 -9.111 7.575 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.837 -8.854 6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.690 -6.470 6.138 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.399 -6.830 7.829 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.978 -7.506 7.800 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.019 -6.466 6.390 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.496 -4.964 8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.774 -4.726 7.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.589 -5.016 10.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.273 -5.985 9.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.830 -6.656 9.883 1.00 0.00 H new ATOM 605 N ASP A 46 4.151 -7.063 6.131 1.00 0.00 N ATOM 606 CA ASP A 46 2.969 -6.407 6.677 1.00 0.00 C ATOM 607 C ASP A 46 1.796 -6.506 5.708 1.00 0.00 C ATOM 608 O ASP A 46 0.792 -5.809 5.859 1.00 0.00 O ATOM 609 CB ASP A 46 3.270 -4.939 6.985 1.00 0.00 C ATOM 610 CG ASP A 46 2.452 -4.412 8.148 1.00 0.00 C ATOM 611 OD1 ASP A 46 1.730 -5.214 8.777 1.00 0.00 O ATOM 612 OD2 ASP A 46 2.534 -3.198 8.428 1.00 0.00 O ATOM 0 H ASP A 46 4.710 -6.477 5.511 1.00 0.00 H new ATOM 0 HA ASP A 46 2.697 -6.916 7.602 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.331 -4.828 7.211 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.068 -4.336 6.100 1.00 0.00 H new ATOM 617 N TRP A 47 1.930 -7.374 4.712 1.00 0.00 N ATOM 618 CA TRP A 47 0.881 -7.563 3.716 1.00 0.00 C ATOM 619 C TRP A 47 -0.150 -8.578 4.197 1.00 0.00 C ATOM 620 O TRP A 47 -1.294 -8.226 4.483 1.00 0.00 O ATOM 621 CB TRP A 47 1.486 -8.022 2.389 1.00 0.00 C ATOM 622 CG TRP A 47 0.467 -8.538 1.418 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.400 -9.795 0.890 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.630 -7.807 0.859 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.672 -9.890 0.036 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.321 -8.685 0.000 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.098 -6.498 1.002 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.451 -8.293 -0.712 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.220 -6.110 0.294 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.887 -7.005 -0.553 1.00 0.00 C ATOM 0 H TRP A 47 2.754 -7.958 4.572 1.00 0.00 H new ATOM 0 HA TRP A 47 0.380 -6.607 3.567 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.021 -7.188 1.934 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.220 -8.804 2.584 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.089 -10.597 1.111 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.941 -10.724 -0.487 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.592 -5.802 1.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.966 -8.981 -1.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.589 -5.100 0.395 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.762 -6.672 -1.091 1.00 0.00 H new ATOM 641 N GLU A 48 0.263 -9.839 4.286 1.00 0.00 N ATOM 642 CA GLU A 48 -0.626 -10.904 4.732 1.00 0.00 C ATOM 643 C GLU A 48 -1.528 -10.421 5.864 1.00 0.00 C ATOM 644 O GLU A 48 -2.625 -10.944 6.067 1.00 0.00 O ATOM 645 CB GLU A 48 0.185 -12.117 5.194 1.00 0.00 C ATOM 646 CG GLU A 48 1.122 -11.816 6.352 1.00 0.00 C ATOM 647 CD GLU A 48 1.407 -13.038 7.204 1.00 0.00 C ATOM 648 OE1 GLU A 48 1.313 -14.166 6.676 1.00 0.00 O ATOM 649 OE2 GLU A 48 1.723 -12.866 8.400 1.00 0.00 O ATOM 0 H GLU A 48 1.208 -10.147 4.055 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.253 -11.195 3.889 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.501 -12.911 5.489 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.768 -12.495 4.354 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.061 -11.422 5.962 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.684 -11.037 6.976 1.00 0.00 H new ATOM 656 N LYS A 49 -1.059 -9.420 6.601 1.00 0.00 N ATOM 657 CA LYS A 49 -1.821 -8.864 7.712 1.00 0.00 C ATOM 658 C LYS A 49 -2.655 -7.671 7.257 1.00 0.00 C ATOM 659 O LYS A 49 -3.808 -7.515 7.663 1.00 0.00 O ATOM 660 CB LYS A 49 -0.880 -8.440 8.842 1.00 0.00 C ATOM 661 CG LYS A 49 -0.353 -9.604 9.663 1.00 0.00 C ATOM 662 CD LYS A 49 -1.418 -10.155 10.596 1.00 0.00 C ATOM 663 CE LYS A 49 -0.807 -11.005 11.700 1.00 0.00 C ATOM 664 NZ LYS A 49 -1.765 -11.235 12.817 1.00 0.00 N ATOM 0 H LYS A 49 -0.153 -8.977 6.448 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.495 -9.637 8.080 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.037 -7.895 8.417 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.406 -7.750 9.502 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.008 -10.394 8.996 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.509 -9.279 10.245 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.978 -9.331 11.038 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.128 -10.753 10.026 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.492 -11.964 11.288 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.087 -10.514 12.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.311 -11.818 13.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.046 -10.321 13.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.608 -11.726 12.456 1.00 0.00 H new ATOM 678 N HIS A 50 -2.067 -6.831 6.411 1.00 0.00 N ATOM 679 CA HIS A 50 -2.758 -5.652 5.899 1.00 0.00 C ATOM 680 C HIS A 50 -3.883 -6.052 4.949 1.00 0.00 C ATOM 681 O HIS A 50 -5.020 -5.601 5.093 1.00 0.00 O ATOM 682 CB HIS A 50 -1.772 -4.729 5.182 1.00 0.00 C ATOM 683 CG HIS A 50 -2.435 -3.711 4.306 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.131 -2.630 4.802 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.503 -3.614 2.957 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.600 -1.912 3.797 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.232 -2.487 2.667 1.00 0.00 N ATOM 0 H HIS A 50 -1.114 -6.944 6.065 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.193 -5.119 6.745 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.162 -4.215 5.925 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.096 -5.333 4.576 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.066 -4.296 2.243 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.185 -1.008 3.885 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.453 -2.149 1.730 1.00 0.00 H new ATOM 696 N HIS A 51 -3.558 -6.900 3.979 1.00 0.00 N ATOM 697 CA HIS A 51 -4.542 -7.360 3.005 1.00 0.00 C ATOM 698 C HIS A 51 -5.853 -7.732 3.691 1.00 0.00 C ATOM 699 O HIS A 51 -6.907 -7.776 3.056 1.00 0.00 O ATOM 700 CB HIS A 51 -4.000 -8.562 2.230 1.00 0.00 C ATOM 701 CG HIS A 51 -5.070 -9.419 1.628 1.00 0.00 C ATOM 702 ND1 HIS A 51 -6.030 -8.930 0.766 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.329 -10.740 1.767 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.833 -9.914 0.402 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.429 -11.023 0.995 1.00 0.00 N ATOM 0 H HIS A 51 -2.622 -7.283 3.846 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.736 -6.545 2.308 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.342 -8.206 1.437 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.392 -9.171 2.899 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.108 -7.961 0.458 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.774 -11.441 2.372 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.676 -9.826 -0.267 1.00 0.00 H new ATOM 714 N HIS A 52 -5.780 -7.999 4.991 1.00 0.00 N ATOM 715 CA HIS A 52 -6.961 -8.367 5.763 1.00 0.00 C ATOM 716 C HIS A 52 -7.975 -7.227 5.781 1.00 0.00 C ATOM 717 O HIS A 52 -9.081 -7.376 6.302 1.00 0.00 O ATOM 718 CB HIS A 52 -6.567 -8.737 7.193 1.00 0.00 C ATOM 719 CG HIS A 52 -5.762 -9.997 7.286 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.911 -11.051 6.410 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.794 -10.367 8.156 1.00 0.00 C ATOM 722 CE1 HIS A 52 -5.071 -12.016 6.739 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.381 -11.626 7.795 1.00 0.00 N ATOM 0 H HIS A 52 -4.916 -7.967 5.532 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.421 -9.232 5.286 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.995 -7.917 7.627 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.470 -8.848 7.793 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.416 -9.781 8.981 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.966 -12.963 6.231 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.659 -12.171 8.266 1.00 0.00 H new ATOM 732 N ILE A 53 -7.590 -6.091 5.211 1.00 0.00 N ATOM 733 CA ILE A 53 -8.466 -4.926 5.162 1.00 0.00 C ATOM 734 C ILE A 53 -8.708 -4.481 3.724 1.00 0.00 C ATOM 735 O ILE A 53 -9.788 -3.995 3.386 1.00 0.00 O ATOM 736 CB ILE A 53 -7.881 -3.747 5.962 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.837 -3.004 5.126 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.270 -4.242 7.264 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.247 -1.801 5.827 1.00 0.00 C ATOM 0 H ILE A 53 -6.678 -5.952 4.777 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.413 -5.224 5.612 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.687 -3.054 6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.034 -3.693 4.866 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.295 -2.681 4.191 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.861 -3.397 7.818 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.038 -4.731 7.863 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.473 -4.953 7.045 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.515 -1.323 5.176 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.040 -1.092 6.063 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.760 -2.120 6.749 1.00 0.00 H new ATOM 751 N CYS A 54 -7.696 -4.650 2.880 1.00 0.00 N ATOM 752 CA CYS A 54 -7.798 -4.267 1.477 1.00 0.00 C ATOM 753 C CYS A 54 -7.928 -5.498 0.585 1.00 0.00 C ATOM 754 O CYS A 54 -7.565 -6.606 0.982 1.00 0.00 O ATOM 755 CB CYS A 54 -6.574 -3.449 1.060 1.00 0.00 C ATOM 756 SG CYS A 54 -5.080 -4.446 0.760 1.00 0.00 S ATOM 0 H CYS A 54 -6.795 -5.050 3.143 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.693 -3.657 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.814 -2.892 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.358 -2.716 1.837 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.025 -3.697 0.888 1.00 0.00 H new ATOM 761 N SER A 55 -8.446 -5.296 -0.622 1.00 0.00 N ATOM 762 CA SER A 55 -8.627 -6.389 -1.569 1.00 0.00 C ATOM 763 C SER A 55 -7.281 -6.956 -2.009 1.00 0.00 C ATOM 764 O SER A 55 -6.972 -8.120 -1.754 1.00 0.00 O ATOM 765 CB SER A 55 -9.414 -5.909 -2.790 1.00 0.00 C ATOM 766 OG SER A 55 -9.726 -6.989 -3.653 1.00 0.00 O ATOM 0 H SER A 55 -8.748 -4.385 -0.967 1.00 0.00 H new ATOM 0 HA SER A 55 -9.189 -7.179 -1.070 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.333 -5.422 -2.465 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.832 -5.163 -3.331 1.00 0.00 H new ATOM 0 HG SER A 55 -10.230 -6.656 -4.424 1.00 0.00 H new ATOM 772 N GLY A 56 -6.483 -6.124 -2.671 1.00 0.00 N ATOM 773 CA GLY A 56 -5.179 -6.559 -3.135 1.00 0.00 C ATOM 774 C GLY A 56 -5.102 -6.648 -4.647 1.00 0.00 C ATOM 775 O GLY A 56 -6.115 -6.605 -5.345 1.00 0.00 O ATOM 0 H GLY A 56 -6.716 -5.156 -2.894 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.419 -5.865 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.950 -7.534 -2.704 1.00 0.00 H new ATOM 779 N PRO A 57 -3.875 -6.773 -5.174 1.00 0.00 N ATOM 780 CA PRO A 57 -3.640 -6.869 -6.618 1.00 0.00 C ATOM 781 C PRO A 57 -4.131 -8.191 -7.198 1.00 0.00 C ATOM 782 O PRO A 57 -4.775 -8.981 -6.509 1.00 0.00 O ATOM 783 CB PRO A 57 -2.117 -6.765 -6.737 1.00 0.00 C ATOM 784 CG PRO A 57 -1.601 -7.244 -5.425 1.00 0.00 C ATOM 785 CD PRO A 57 -2.622 -6.830 -4.402 1.00 0.00 C ATOM 0 HA PRO A 57 -4.178 -6.099 -7.171 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.741 -7.377 -7.557 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.804 -5.740 -6.935 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.469 -8.326 -5.429 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.628 -6.805 -5.205 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.686 -7.548 -3.585 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.378 -5.864 -3.959 1.00 0.00 H new