USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 GLN : amide:sc= -0.271 X(o=-0.29,f=-0.25) USER MOD Set 1.2: A 49 GLN : amide:sc= -0.0208 K(o=-0.29,f=-1) USER MOD Single : A 14 GLN : amide:sc= -0.379 K(o=-0.38,f=-1.3) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -1.36 (180deg=-1.85) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 52:sc= -3.61! USER MOD Single : A 48 SER OG : rot 52:sc= 0.644 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.845 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.306 -5.494 -4.182 1.00 0.00 N ATOM 105 CA LEU A 10 -0.202 -4.657 -3.723 1.00 0.00 C ATOM 106 C LEU A 10 1.085 -4.998 -4.467 1.00 0.00 C ATOM 107 O LEU A 10 2.139 -5.176 -3.856 1.00 0.00 O ATOM 108 CB LEU A 10 0.004 -4.832 -2.217 1.00 0.00 C ATOM 109 CG LEU A 10 -0.998 -4.111 -1.315 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.408 -4.619 -1.570 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.621 -4.290 0.149 1.00 0.00 C ATOM 0 HA LEU A 10 -0.455 -3.617 -3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.031 -5.897 -1.987 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.006 -4.484 -1.965 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.970 -3.047 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.107 -4.094 -0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.677 -4.439 -2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.452 -5.688 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.345 -3.770 0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.621 -5.351 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.373 -3.877 0.322 1.00 0.00 H new ATOM 123 N TRP A 11 0.992 -5.086 -5.789 1.00 0.00 N ATOM 124 CA TRP A 11 2.150 -5.403 -6.617 1.00 0.00 C ATOM 125 C TRP A 11 2.947 -4.145 -6.943 1.00 0.00 C ATOM 126 O TRP A 11 2.403 -3.041 -6.955 1.00 0.00 O ATOM 127 CB TRP A 11 1.706 -6.089 -7.910 1.00 0.00 C ATOM 128 CG TRP A 11 0.837 -5.226 -8.772 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.194 -4.061 -9.390 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.535 -5.457 -9.110 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.126 -3.555 -10.092 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.946 -4.394 -9.937 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.456 -6.461 -8.797 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.237 -4.306 -10.452 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.737 -6.373 -9.308 1.00 0.00 C ATOM 136 CH2 TRP A 11 -3.118 -5.303 -10.128 1.00 0.00 C ATOM 0 H TRP A 11 0.127 -4.942 -6.310 1.00 0.00 H new ATOM 0 HA TRP A 11 2.792 -6.082 -6.055 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.588 -6.385 -8.477 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.166 -7.002 -7.661 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.171 -3.605 -9.335 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.131 -2.694 -10.640 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.171 -7.291 -8.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.533 -3.481 -11.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.457 -7.142 -9.071 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.127 -5.264 -10.512 1.00 0.00 H new ATOM 147 N GLU A 12 4.239 -4.319 -7.207 1.00 0.00 N ATOM 148 CA GLU A 12 5.110 -3.196 -7.532 1.00 0.00 C ATOM 149 C GLU A 12 4.555 -2.401 -8.710 1.00 0.00 C ATOM 150 O GLU A 12 4.304 -2.951 -9.782 1.00 0.00 O ATOM 151 CB GLU A 12 6.520 -3.692 -7.857 1.00 0.00 C ATOM 152 CG GLU A 12 7.188 -4.423 -6.704 1.00 0.00 C ATOM 153 CD GLU A 12 8.428 -5.183 -7.136 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.502 -4.555 -7.239 1.00 0.00 O ATOM 155 OE2 GLU A 12 8.323 -6.405 -7.371 1.00 0.00 O ATOM 0 H GLU A 12 4.705 -5.226 -7.202 1.00 0.00 H new ATOM 0 HA GLU A 12 5.155 -2.541 -6.662 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.473 -4.357 -8.719 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.138 -2.841 -8.144 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.458 -3.704 -5.930 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.477 -5.119 -6.259 1.00 0.00 H new ATOM 162 N GLY A 13 4.364 -1.101 -8.502 1.00 0.00 N ATOM 163 CA GLY A 13 3.839 -0.251 -9.555 1.00 0.00 C ATOM 164 C GLY A 13 2.328 -0.149 -9.519 1.00 0.00 C ATOM 165 O GLY A 13 1.673 -0.171 -10.561 1.00 0.00 O ATOM 0 H GLY A 13 4.563 -0.622 -7.624 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.270 0.746 -9.461 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.151 -0.643 -10.523 1.00 0.00 H new ATOM 169 N GLN A 14 1.772 -0.041 -8.316 1.00 0.00 N ATOM 170 CA GLN A 14 0.327 0.061 -8.150 1.00 0.00 C ATOM 171 C GLN A 14 -0.034 1.214 -7.219 1.00 0.00 C ATOM 172 O GLN A 14 0.518 1.338 -6.125 1.00 0.00 O ATOM 173 CB GLN A 14 -0.238 -1.250 -7.599 1.00 0.00 C ATOM 174 CG GLN A 14 -1.585 -1.090 -6.912 1.00 0.00 C ATOM 175 CD GLN A 14 -2.382 -2.379 -6.885 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.826 -2.870 -7.923 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.568 -2.936 -5.694 1.00 0.00 N ATOM 0 H GLN A 14 2.300 -0.022 -7.443 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.113 0.256 -9.128 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.339 -1.965 -8.416 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.474 -1.674 -6.891 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.429 -0.742 -5.891 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.162 -0.321 -7.426 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.182 -2.495 -4.859 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.097 -3.805 -5.614 1.00 0.00 H new ATOM 186 N ASP A 15 -0.961 2.057 -7.661 1.00 0.00 N ATOM 187 CA ASP A 15 -1.396 3.200 -6.867 1.00 0.00 C ATOM 188 C ASP A 15 -2.191 2.744 -5.648 1.00 0.00 C ATOM 189 O ASP A 15 -3.283 2.192 -5.776 1.00 0.00 O ATOM 190 CB ASP A 15 -2.243 4.147 -7.719 1.00 0.00 C ATOM 191 CG ASP A 15 -3.577 3.540 -8.106 1.00 0.00 C ATOM 192 OD1 ASP A 15 -3.650 2.300 -8.234 1.00 0.00 O ATOM 193 OD2 ASP A 15 -4.549 4.305 -8.280 1.00 0.00 O ATOM 0 H ASP A 15 -1.426 1.970 -8.565 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.508 3.730 -6.522 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.414 5.072 -7.168 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.692 4.411 -8.621 1.00 0.00 H new ATOM 198 N VAL A 16 -1.634 2.979 -4.463 1.00 0.00 N ATOM 199 CA VAL A 16 -2.291 2.593 -3.220 1.00 0.00 C ATOM 200 C VAL A 16 -2.388 3.773 -2.260 1.00 0.00 C ATOM 201 O VAL A 16 -1.829 4.841 -2.514 1.00 0.00 O ATOM 202 CB VAL A 16 -1.543 1.440 -2.525 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.426 0.242 -3.454 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.169 1.901 -2.060 1.00 0.00 C ATOM 0 H VAL A 16 -0.730 3.435 -4.338 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.295 2.259 -3.483 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.115 1.135 -1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.895 -0.562 -2.945 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.422 -0.101 -3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.877 0.529 -4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.346 1.074 -1.571 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.413 2.234 -2.919 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.281 2.726 -1.356 1.00 0.00 H new ATOM 214 N LEU A 17 -3.101 3.574 -1.157 1.00 0.00 N ATOM 215 CA LEU A 17 -3.271 4.622 -0.157 1.00 0.00 C ATOM 216 C LEU A 17 -2.762 4.163 1.206 1.00 0.00 C ATOM 217 O LEU A 17 -3.357 3.292 1.840 1.00 0.00 O ATOM 218 CB LEU A 17 -4.744 5.023 -0.055 1.00 0.00 C ATOM 219 CG LEU A 17 -5.423 5.420 -1.366 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.907 5.670 -1.145 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.756 6.652 -1.961 1.00 0.00 C ATOM 0 H LEU A 17 -3.571 2.697 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.686 5.487 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.297 4.191 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.825 5.858 0.641 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.315 4.596 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.373 5.951 -2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.376 4.763 -0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.037 6.475 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.252 6.920 -2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.832 7.482 -1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.706 6.438 -2.158 1.00 0.00 H new ATOM 233 N ALA A 18 -1.660 4.757 1.651 1.00 0.00 N ATOM 234 CA ALA A 18 -1.074 4.411 2.940 1.00 0.00 C ATOM 235 C ALA A 18 -1.631 5.295 4.051 1.00 0.00 C ATOM 236 O ALA A 18 -1.479 6.517 4.020 1.00 0.00 O ATOM 237 CB ALA A 18 0.442 4.529 2.879 1.00 0.00 C ATOM 0 H ALA A 18 -1.155 5.480 1.138 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.338 3.378 3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.867 4.268 3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.829 3.851 2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.717 5.553 2.626 1.00 0.00 H new ATOM 343 N LEU A 25 -5.878 8.558 4.993 1.00 0.00 N ATOM 344 CA LEU A 25 -5.214 7.832 3.916 1.00 0.00 C ATOM 345 C LEU A 25 -4.318 8.761 3.103 1.00 0.00 C ATOM 346 O LEU A 25 -4.717 9.871 2.750 1.00 0.00 O ATOM 347 CB LEU A 25 -6.250 7.176 3.001 1.00 0.00 C ATOM 348 CG LEU A 25 -7.235 6.221 3.679 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.364 5.857 2.728 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.517 4.969 4.162 1.00 0.00 C ATOM 0 HA LEU A 25 -4.592 7.058 4.365 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.820 7.963 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.721 6.628 2.221 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.665 6.726 4.544 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.055 5.177 3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.895 6.761 2.431 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.952 5.371 1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.233 4.301 4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.060 4.461 3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.744 5.247 4.878 1.00 0.00 H new ATOM 362 N TYR A 26 -3.108 8.300 2.810 1.00 0.00 N ATOM 363 CA TYR A 26 -2.155 9.090 2.039 1.00 0.00 C ATOM 364 C TYR A 26 -1.833 8.412 0.711 1.00 0.00 C ATOM 365 O TYR A 26 -1.824 7.184 0.614 1.00 0.00 O ATOM 366 CB TYR A 26 -0.870 9.303 2.841 1.00 0.00 C ATOM 367 CG TYR A 26 -1.027 10.274 3.989 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.067 10.140 4.901 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.135 11.324 4.164 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.215 11.026 5.951 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.274 12.214 5.212 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.316 12.060 6.103 1.00 0.00 C ATOM 373 OH TYR A 26 -1.458 12.943 7.148 1.00 0.00 O ATOM 0 H TYR A 26 -2.763 7.383 3.095 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.610 10.058 1.830 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.532 8.343 3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.090 9.667 2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.772 9.329 4.787 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.682 11.447 3.469 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.031 10.909 6.649 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.429 13.025 5.333 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.742 13.611 7.112 1.00 0.00 H new ATOM 383 N LEU A 27 -1.568 9.220 -0.309 1.00 0.00 N ATOM 384 CA LEU A 27 -1.243 8.699 -1.633 1.00 0.00 C ATOM 385 C LEU A 27 0.155 8.089 -1.651 1.00 0.00 C ATOM 386 O LEU A 27 1.149 8.782 -1.438 1.00 0.00 O ATOM 387 CB LEU A 27 -1.339 9.812 -2.678 1.00 0.00 C ATOM 388 CG LEU A 27 -1.632 9.364 -4.111 1.00 0.00 C ATOM 389 CD1 LEU A 27 -1.922 10.566 -4.997 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.468 8.557 -4.666 1.00 0.00 C ATOM 0 H LEU A 27 -1.572 10.238 -0.245 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.963 7.918 -1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.120 10.507 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.400 10.366 -2.677 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.516 8.726 -4.099 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.128 10.228 -6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.788 11.103 -4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.058 11.230 -5.004 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.694 8.247 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.433 9.170 -4.664 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.308 7.675 -4.046 1.00 0.00 H new ATOM 402 N GLY A 28 0.223 6.786 -1.908 1.00 0.00 N ATOM 403 CA GLY A 28 1.504 6.105 -1.951 1.00 0.00 C ATOM 404 C GLY A 28 1.618 5.159 -3.130 1.00 0.00 C ATOM 405 O GLY A 28 0.617 4.618 -3.602 1.00 0.00 O ATOM 0 H GLY A 28 -0.585 6.190 -2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.303 6.844 -2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.646 5.547 -1.026 1.00 0.00 H new ATOM 409 N THR A 29 2.842 4.958 -3.609 1.00 0.00 N ATOM 410 CA THR A 29 3.083 4.073 -4.742 1.00 0.00 C ATOM 411 C THR A 29 3.880 2.844 -4.319 1.00 0.00 C ATOM 412 O THR A 29 4.929 2.960 -3.685 1.00 0.00 O ATOM 413 CB THR A 29 3.840 4.798 -5.870 1.00 0.00 C ATOM 414 OG1 THR A 29 3.022 5.836 -6.421 1.00 0.00 O ATOM 415 CG2 THR A 29 4.239 3.824 -6.968 1.00 0.00 C ATOM 0 H THR A 29 3.681 5.396 -3.230 1.00 0.00 H new ATOM 0 HA THR A 29 2.107 3.760 -5.112 1.00 0.00 H new ATOM 0 HB THR A 29 4.745 5.235 -5.447 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.511 6.293 -7.136 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.772 4.360 -7.753 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.886 3.052 -6.552 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.345 3.362 -7.387 1.00 0.00 H new ATOM 423 N ILE A 30 3.376 1.667 -4.675 1.00 0.00 N ATOM 424 CA ILE A 30 4.042 0.416 -4.334 1.00 0.00 C ATOM 425 C ILE A 30 5.435 0.349 -4.952 1.00 0.00 C ATOM 426 O ILE A 30 5.584 0.094 -6.147 1.00 0.00 O ATOM 427 CB ILE A 30 3.226 -0.803 -4.802 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.809 -0.746 -4.228 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.918 -2.094 -4.390 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.752 -0.970 -2.733 1.00 0.00 C ATOM 0 H ILE A 30 2.509 1.554 -5.200 1.00 0.00 H new ATOM 0 HA ILE A 30 4.127 0.390 -3.248 1.00 0.00 H new ATOM 0 HB ILE A 30 3.159 -0.781 -5.890 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.371 0.225 -4.458 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.195 -1.498 -4.723 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.329 -2.946 -4.728 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.909 -2.136 -4.842 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.012 -2.126 -3.305 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.717 -0.916 -2.396 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.159 -1.953 -2.497 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.339 -0.203 -2.228 1.00 0.00 H new ATOM 442 N LYS A 31 6.453 0.578 -4.129 1.00 0.00 N ATOM 443 CA LYS A 31 7.835 0.540 -4.592 1.00 0.00 C ATOM 444 C LYS A 31 8.422 -0.859 -4.441 1.00 0.00 C ATOM 445 O LYS A 31 9.129 -1.346 -5.324 1.00 0.00 O ATOM 446 CB LYS A 31 8.683 1.548 -3.813 1.00 0.00 C ATOM 447 CG LYS A 31 8.007 2.894 -3.622 1.00 0.00 C ATOM 448 CD LYS A 31 7.751 3.583 -4.952 1.00 0.00 C ATOM 449 CE LYS A 31 8.926 4.457 -5.362 1.00 0.00 C ATOM 450 NZ LYS A 31 10.198 3.685 -5.418 1.00 0.00 N ATOM 0 H LYS A 31 6.347 0.792 -3.137 1.00 0.00 H new ATOM 0 HA LYS A 31 7.845 0.806 -5.649 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.923 1.130 -2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.628 1.696 -4.336 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.063 2.757 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.632 3.531 -2.996 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.568 2.834 -5.722 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.850 4.193 -4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.726 4.899 -6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.031 5.280 -4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.904 4.218 -5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.553 3.530 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.027 2.767 -5.876 1.00 0.00 H new ATOM 464 N LYS A 32 8.123 -1.503 -3.318 1.00 0.00 N ATOM 465 CA LYS A 32 8.618 -2.849 -3.052 1.00 0.00 C ATOM 466 C LYS A 32 7.577 -3.672 -2.300 1.00 0.00 C ATOM 467 O LYS A 32 6.719 -3.125 -1.608 1.00 0.00 O ATOM 468 CB LYS A 32 9.916 -2.786 -2.243 1.00 0.00 C ATOM 469 CG LYS A 32 10.772 -4.034 -2.369 1.00 0.00 C ATOM 470 CD LYS A 32 11.764 -4.147 -1.224 1.00 0.00 C ATOM 471 CE LYS A 32 13.077 -3.453 -1.553 1.00 0.00 C ATOM 472 NZ LYS A 32 14.175 -3.885 -0.645 1.00 0.00 N ATOM 0 H LYS A 32 7.540 -1.114 -2.577 1.00 0.00 H new ATOM 0 HA LYS A 32 8.816 -3.333 -4.008 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.496 -1.923 -2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.672 -2.627 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.131 -4.916 -2.385 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.310 -4.013 -3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.334 -3.707 -0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.952 -5.198 -1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.353 -3.669 -2.585 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.946 -2.374 -1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.053 -3.390 -0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.923 -3.656 0.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.317 -4.911 -0.736 1.00 0.00 H new ATOM 486 N VAL A 33 7.660 -4.992 -2.439 1.00 0.00 N ATOM 487 CA VAL A 33 6.728 -5.891 -1.770 1.00 0.00 C ATOM 488 C VAL A 33 7.462 -7.053 -1.111 1.00 0.00 C ATOM 489 O VAL A 33 8.100 -7.861 -1.786 1.00 0.00 O ATOM 490 CB VAL A 33 5.684 -6.450 -2.755 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.355 -6.913 -4.040 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.901 -7.586 -2.114 1.00 0.00 C ATOM 0 H VAL A 33 8.363 -5.462 -3.009 1.00 0.00 H new ATOM 0 HA VAL A 33 6.218 -5.306 -1.004 1.00 0.00 H new ATOM 0 HB VAL A 33 4.984 -5.653 -3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.601 -7.305 -4.723 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.866 -6.071 -4.507 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.079 -7.695 -3.811 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.168 -7.969 -2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.586 -8.386 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.388 -7.218 -1.226 1.00 0.00 H new ATOM 502 N ASP A 34 7.366 -7.132 0.212 1.00 0.00 N ATOM 503 CA ASP A 34 8.020 -8.196 0.964 1.00 0.00 C ATOM 504 C ASP A 34 6.990 -9.101 1.632 1.00 0.00 C ATOM 505 O ASP A 34 6.137 -8.635 2.387 1.00 0.00 O ATOM 506 CB ASP A 34 8.957 -7.605 2.017 1.00 0.00 C ATOM 507 CG ASP A 34 10.362 -7.391 1.488 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.549 -6.484 0.652 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.274 -8.133 1.910 1.00 0.00 O ATOM 0 H ASP A 34 6.841 -6.472 0.786 1.00 0.00 H new ATOM 0 HA ASP A 34 8.604 -8.794 0.265 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.554 -6.654 2.365 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.994 -8.270 2.880 1.00 0.00 H new ATOM 514 N SER A 35 7.075 -10.397 1.348 1.00 0.00 N ATOM 515 CA SER A 35 6.147 -11.367 1.918 1.00 0.00 C ATOM 516 C SER A 35 6.610 -11.814 3.301 1.00 0.00 C ATOM 517 O SER A 35 5.802 -11.976 4.216 1.00 0.00 O ATOM 518 CB SER A 35 6.013 -12.580 0.995 1.00 0.00 C ATOM 519 OG SER A 35 5.211 -13.586 1.589 1.00 0.00 O ATOM 0 H SER A 35 7.777 -10.799 0.727 1.00 0.00 H new ATOM 0 HA SER A 35 5.174 -10.887 2.018 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.573 -12.272 0.046 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.001 -12.982 0.772 1.00 0.00 H new ATOM 0 HG SER A 35 5.139 -14.350 0.979 1.00 0.00 H new ATOM 525 N ALA A 36 7.916 -12.012 3.446 1.00 0.00 N ATOM 526 CA ALA A 36 8.488 -12.439 4.716 1.00 0.00 C ATOM 527 C ALA A 36 7.851 -11.692 5.883 1.00 0.00 C ATOM 528 O ALA A 36 7.464 -12.298 6.883 1.00 0.00 O ATOM 529 CB ALA A 36 9.995 -12.229 4.714 1.00 0.00 C ATOM 0 H ALA A 36 8.598 -11.883 2.699 1.00 0.00 H new ATOM 0 HA ALA A 36 8.280 -13.502 4.840 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.409 -12.552 5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.442 -12.812 3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.215 -11.172 4.563 1.00 0.00 H new ATOM 535 N ARG A 37 7.744 -10.374 5.750 1.00 0.00 N ATOM 536 CA ARG A 37 7.155 -9.546 6.795 1.00 0.00 C ATOM 537 C ARG A 37 5.775 -9.046 6.378 1.00 0.00 C ATOM 538 O ARG A 37 5.141 -8.274 7.097 1.00 0.00 O ATOM 539 CB ARG A 37 8.066 -8.358 7.107 1.00 0.00 C ATOM 540 CG ARG A 37 9.152 -8.674 8.123 1.00 0.00 C ATOM 541 CD ARG A 37 9.987 -7.444 8.447 1.00 0.00 C ATOM 542 NE ARG A 37 9.267 -6.503 9.301 1.00 0.00 N ATOM 543 CZ ARG A 37 9.773 -5.345 9.708 1.00 0.00 C ATOM 544 NH1 ARG A 37 10.995 -4.986 9.341 1.00 0.00 N ATOM 545 NH2 ARG A 37 9.056 -4.542 10.484 1.00 0.00 N ATOM 0 H ARG A 37 8.058 -9.857 4.929 1.00 0.00 H new ATOM 0 HA ARG A 37 7.046 -10.157 7.691 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.533 -8.016 6.183 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.459 -7.534 7.481 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.697 -9.057 9.036 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.798 -9.461 7.734 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.908 -7.751 8.942 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.274 -6.946 7.521 1.00 0.00 H new ATOM 0 HE ARG A 37 8.324 -6.749 9.601 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.549 -5.600 8.744 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.381 -4.096 9.655 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.115 -4.814 10.768 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.446 -3.653 10.796 1.00 0.00 H new ATOM 559 N GLU A 38 5.316 -9.492 5.213 1.00 0.00 N ATOM 560 CA GLU A 38 4.012 -9.088 4.701 1.00 0.00 C ATOM 561 C GLU A 38 3.880 -7.568 4.686 1.00 0.00 C ATOM 562 O GLU A 38 2.934 -7.010 5.243 1.00 0.00 O ATOM 563 CB GLU A 38 2.895 -9.699 5.550 1.00 0.00 C ATOM 564 CG GLU A 38 2.528 -11.117 5.143 1.00 0.00 C ATOM 565 CD GLU A 38 1.951 -11.922 6.292 1.00 0.00 C ATOM 566 OE1 GLU A 38 2.548 -11.901 7.389 1.00 0.00 O ATOM 567 OE2 GLU A 38 0.904 -12.573 6.093 1.00 0.00 O ATOM 0 H GLU A 38 5.828 -10.133 4.606 1.00 0.00 H new ATOM 0 HA GLU A 38 3.923 -9.453 3.678 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.203 -9.698 6.596 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.009 -9.068 5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.804 -11.082 4.329 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.414 -11.622 4.759 1.00 0.00 H new ATOM 574 N VAL A 39 4.836 -6.903 4.045 1.00 0.00 N ATOM 575 CA VAL A 39 4.827 -5.448 3.956 1.00 0.00 C ATOM 576 C VAL A 39 5.053 -4.983 2.521 1.00 0.00 C ATOM 577 O VAL A 39 5.257 -5.797 1.620 1.00 0.00 O ATOM 578 CB VAL A 39 5.906 -4.824 4.861 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.014 -5.592 6.170 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.246 -4.785 4.143 1.00 0.00 C ATOM 0 H VAL A 39 5.627 -7.349 3.580 1.00 0.00 H new ATOM 0 HA VAL A 39 3.844 -5.117 4.292 1.00 0.00 H new ATOM 0 HB VAL A 39 5.614 -3.799 5.092 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.781 -5.137 6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.056 -5.562 6.690 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.282 -6.628 5.963 1.00 0.00 H new ATOM 0 HG21 VAL A 39 7.996 -4.341 4.797 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.548 -5.799 3.880 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.156 -4.187 3.236 1.00 0.00 H new ATOM 590 N CYS A 40 5.015 -3.671 2.317 1.00 0.00 N ATOM 591 CA CYS A 40 5.215 -3.098 0.991 1.00 0.00 C ATOM 592 C CYS A 40 5.828 -1.704 1.089 1.00 0.00 C ATOM 593 O CYS A 40 5.230 -0.790 1.658 1.00 0.00 O ATOM 594 CB CYS A 40 3.887 -3.032 0.236 1.00 0.00 C ATOM 595 SG CYS A 40 3.052 -4.628 0.070 1.00 0.00 S ATOM 0 H CYS A 40 4.848 -2.984 3.052 1.00 0.00 H new ATOM 0 HA CYS A 40 5.904 -3.741 0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.223 -2.338 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.066 -2.623 -0.758 1.00 0.00 H new ATOM 0 HG CYS A 40 2.945 -5.186 1.239 1.00 0.00 H new ATOM 601 N LEU A 41 7.023 -1.550 0.531 1.00 0.00 N ATOM 602 CA LEU A 41 7.719 -0.268 0.556 1.00 0.00 C ATOM 603 C LEU A 41 7.052 0.732 -0.383 1.00 0.00 C ATOM 604 O LEU A 41 7.107 0.587 -1.604 1.00 0.00 O ATOM 605 CB LEU A 41 9.186 -0.453 0.162 1.00 0.00 C ATOM 606 CG LEU A 41 10.136 0.675 0.564 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.685 0.438 1.962 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.271 0.800 -0.443 1.00 0.00 C ATOM 0 H LEU A 41 7.531 -2.296 0.056 1.00 0.00 H new ATOM 0 HA LEU A 41 7.668 0.124 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.547 -1.381 0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.238 -0.577 -0.920 1.00 0.00 H new ATOM 0 HG LEU A 41 9.577 1.611 0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.359 1.251 2.231 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.861 0.399 2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.229 -0.506 1.984 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.938 1.608 -0.141 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.829 -0.136 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.860 1.018 -1.429 1.00 0.00 H new ATOM 620 N VAL A 42 6.422 1.750 0.196 1.00 0.00 N ATOM 621 CA VAL A 42 5.746 2.777 -0.588 1.00 0.00 C ATOM 622 C VAL A 42 6.467 4.116 -0.477 1.00 0.00 C ATOM 623 O VAL A 42 7.075 4.420 0.549 1.00 0.00 O ATOM 624 CB VAL A 42 4.284 2.954 -0.139 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.573 3.967 -1.024 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.557 1.618 -0.154 1.00 0.00 C ATOM 0 H VAL A 42 6.366 1.885 1.205 1.00 0.00 H new ATOM 0 HA VAL A 42 5.761 2.445 -1.626 1.00 0.00 H new ATOM 0 HB VAL A 42 4.279 3.333 0.883 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.541 4.079 -0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.082 4.929 -0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.586 3.620 -2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.525 1.762 0.166 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.570 1.208 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.054 0.925 0.525 1.00 0.00 H new ATOM 636 N GLN A 43 6.392 4.912 -1.539 1.00 0.00 N ATOM 637 CA GLN A 43 7.038 6.219 -1.560 1.00 0.00 C ATOM 638 C GLN A 43 6.002 7.338 -1.515 1.00 0.00 C ATOM 639 O GLN A 43 4.971 7.271 -2.185 1.00 0.00 O ATOM 640 CB GLN A 43 7.907 6.362 -2.810 1.00 0.00 C ATOM 641 CG GLN A 43 8.357 7.789 -3.078 1.00 0.00 C ATOM 642 CD GLN A 43 8.885 7.979 -4.487 1.00 0.00 C ATOM 643 OE1 GLN A 43 8.116 8.045 -5.447 1.00 0.00 O ATOM 644 NE2 GLN A 43 10.203 8.070 -4.618 1.00 0.00 N ATOM 0 H GLN A 43 5.891 4.675 -2.395 1.00 0.00 H new ATOM 0 HA GLN A 43 7.671 6.298 -0.676 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.786 5.726 -2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.350 5.997 -3.673 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.520 8.467 -2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.133 8.062 -2.363 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.803 8.010 -3.795 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.616 8.200 -5.542 1.00 0.00 H new ATOM 653 N PHE A 44 6.283 8.366 -0.722 1.00 0.00 N ATOM 654 CA PHE A 44 5.376 9.500 -0.589 1.00 0.00 C ATOM 655 C PHE A 44 5.841 10.673 -1.446 1.00 0.00 C ATOM 656 O PHE A 44 7.002 10.738 -1.848 1.00 0.00 O ATOM 657 CB PHE A 44 5.276 9.931 0.876 1.00 0.00 C ATOM 658 CG PHE A 44 4.929 8.807 1.810 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.875 7.954 1.526 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.657 8.604 2.971 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.553 6.919 2.384 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.340 7.571 3.833 1.00 0.00 C ATOM 663 CZ PHE A 44 4.287 6.727 3.538 1.00 0.00 C ATOM 0 H PHE A 44 7.132 8.437 -0.161 1.00 0.00 H new ATOM 0 HA PHE A 44 4.391 9.188 -0.937 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.226 10.368 1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.522 10.713 0.966 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.299 8.099 0.624 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.482 9.261 3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.728 6.261 2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.915 7.424 4.736 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.038 5.918 4.209 1.00 0.00 H new ATOM 673 N GLU A 45 4.927 11.597 -1.721 1.00 0.00 N ATOM 674 CA GLU A 45 5.243 12.768 -2.531 1.00 0.00 C ATOM 675 C GLU A 45 6.490 13.473 -2.004 1.00 0.00 C ATOM 676 O GLU A 45 7.168 14.190 -2.740 1.00 0.00 O ATOM 677 CB GLU A 45 4.062 13.740 -2.546 1.00 0.00 C ATOM 678 CG GLU A 45 2.821 13.179 -3.221 1.00 0.00 C ATOM 679 CD GLU A 45 2.869 13.308 -4.731 1.00 0.00 C ATOM 680 OE1 GLU A 45 3.609 12.529 -5.368 1.00 0.00 O ATOM 681 OE2 GLU A 45 2.168 14.186 -5.275 1.00 0.00 O ATOM 0 H GLU A 45 3.961 11.558 -1.395 1.00 0.00 H new ATOM 0 HA GLU A 45 5.439 12.432 -3.549 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.815 14.014 -1.520 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.362 14.655 -3.057 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.710 12.128 -2.953 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.940 13.699 -2.844 1.00 0.00 H new ATOM 688 N ASP A 46 6.784 13.265 -0.726 1.00 0.00 N ATOM 689 CA ASP A 46 7.949 13.879 -0.100 1.00 0.00 C ATOM 690 C ASP A 46 9.164 12.962 -0.193 1.00 0.00 C ATOM 691 O ASP A 46 9.895 12.782 0.781 1.00 0.00 O ATOM 692 CB ASP A 46 7.654 14.207 1.365 1.00 0.00 C ATOM 693 CG ASP A 46 8.856 14.790 2.082 1.00 0.00 C ATOM 694 OD1 ASP A 46 9.623 15.537 1.441 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.030 14.497 3.283 1.00 0.00 O ATOM 0 H ASP A 46 6.232 12.676 -0.103 1.00 0.00 H new ATOM 0 HA ASP A 46 8.172 14.803 -0.634 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.826 14.914 1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.332 13.301 1.879 1.00 0.00 H new ATOM 700 N ASP A 47 9.373 12.384 -1.371 1.00 0.00 N ATOM 701 CA ASP A 47 10.499 11.484 -1.592 1.00 0.00 C ATOM 702 C ASP A 47 10.758 10.624 -0.359 1.00 0.00 C ATOM 703 O ASP A 47 11.888 10.204 -0.110 1.00 0.00 O ATOM 704 CB ASP A 47 11.755 12.283 -1.945 1.00 0.00 C ATOM 705 CG ASP A 47 11.919 13.517 -1.080 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.317 14.559 -1.413 1.00 0.00 O ATOM 707 OD2 ASP A 47 12.648 13.440 -0.070 1.00 0.00 O ATOM 0 H ASP A 47 8.777 12.523 -2.187 1.00 0.00 H new ATOM 0 HA ASP A 47 10.249 10.827 -2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.631 11.645 -1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.710 12.581 -2.993 1.00 0.00 H new ATOM 712 N SER A 48 9.705 10.367 0.409 1.00 0.00 N ATOM 713 CA SER A 48 9.819 9.561 1.619 1.00 0.00 C ATOM 714 C SER A 48 9.475 8.103 1.334 1.00 0.00 C ATOM 715 O SER A 48 8.303 7.732 1.268 1.00 0.00 O ATOM 716 CB SER A 48 8.899 10.110 2.711 1.00 0.00 C ATOM 717 OG SER A 48 9.413 11.314 3.254 1.00 0.00 O ATOM 0 H SER A 48 8.762 10.705 0.215 1.00 0.00 H new ATOM 0 HA SER A 48 10.852 9.612 1.964 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.906 10.288 2.298 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.787 9.369 3.503 1.00 0.00 H new ATOM 0 HG SER A 48 9.618 11.939 2.528 1.00 0.00 H new ATOM 723 N GLN A 49 10.506 7.280 1.166 1.00 0.00 N ATOM 724 CA GLN A 49 10.313 5.862 0.888 1.00 0.00 C ATOM 725 C GLN A 49 10.567 5.023 2.136 1.00 0.00 C ATOM 726 O GLN A 49 11.679 4.999 2.665 1.00 0.00 O ATOM 727 CB GLN A 49 11.242 5.412 -0.241 1.00 0.00 C ATOM 728 CG GLN A 49 11.480 6.481 -1.296 1.00 0.00 C ATOM 729 CD GLN A 49 12.655 6.158 -2.198 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.192 5.051 -2.165 1.00 0.00 O ATOM 731 NE2 GLN A 49 13.060 7.127 -3.012 1.00 0.00 N ATOM 0 H GLN A 49 11.482 7.571 1.218 1.00 0.00 H new ATOM 0 HA GLN A 49 9.278 5.715 0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.200 5.114 0.185 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.818 4.529 -0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.581 6.594 -1.902 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.656 7.438 -0.805 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.585 8.030 -3.006 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.846 6.968 -3.643 1.00 0.00 H new ATOM 740 N PHE A 50 9.530 4.336 2.602 1.00 0.00 N ATOM 741 CA PHE A 50 9.640 3.496 3.790 1.00 0.00 C ATOM 742 C PHE A 50 8.860 2.197 3.611 1.00 0.00 C ATOM 743 O PHE A 50 8.204 1.988 2.590 1.00 0.00 O ATOM 744 CB PHE A 50 9.127 4.247 5.020 1.00 0.00 C ATOM 745 CG PHE A 50 9.741 3.777 6.308 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.092 3.962 6.555 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.968 3.151 7.272 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.660 3.530 7.738 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.530 2.717 8.458 1.00 0.00 C ATOM 750 CZ PHE A 50 10.878 2.908 8.692 1.00 0.00 C ATOM 0 H PHE A 50 8.603 4.344 2.176 1.00 0.00 H new ATOM 0 HA PHE A 50 10.692 3.250 3.935 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.330 5.311 4.897 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.045 4.134 5.080 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.708 4.450 5.814 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.913 3.000 7.095 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.715 3.678 7.917 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.916 2.229 9.201 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.319 2.572 9.619 1.00 0.00 H new ATOM 760 N LEU A 51 8.938 1.325 4.610 1.00 0.00 N ATOM 761 CA LEU A 51 8.241 0.045 4.565 1.00 0.00 C ATOM 762 C LEU A 51 6.869 0.148 5.224 1.00 0.00 C ATOM 763 O LEU A 51 6.763 0.367 6.431 1.00 0.00 O ATOM 764 CB LEU A 51 9.072 -1.036 5.259 1.00 0.00 C ATOM 765 CG LEU A 51 10.102 -1.754 4.386 1.00 0.00 C ATOM 766 CD1 LEU A 51 10.985 -2.656 5.235 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.410 -2.557 3.294 1.00 0.00 C ATOM 0 H LEU A 51 9.477 1.481 5.461 1.00 0.00 H new ATOM 0 HA LEU A 51 8.102 -0.228 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.593 -0.581 6.101 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.391 -1.781 5.671 1.00 0.00 H new ATOM 0 HG LEU A 51 10.734 -1.003 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.712 -3.159 4.597 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.509 -2.056 5.979 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.368 -3.400 5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.159 -3.061 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.753 -3.299 3.749 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.821 -1.887 2.667 1.00 0.00 H new ATOM 779 N VAL A 52 5.820 -0.013 4.423 1.00 0.00 N ATOM 780 CA VAL A 52 4.454 0.059 4.929 1.00 0.00 C ATOM 781 C VAL A 52 3.806 -1.321 4.958 1.00 0.00 C ATOM 782 O VAL A 52 3.675 -1.980 3.926 1.00 0.00 O ATOM 783 CB VAL A 52 3.588 1.002 4.073 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.295 1.343 4.797 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.362 2.265 3.724 1.00 0.00 C ATOM 0 H VAL A 52 5.890 -0.194 3.422 1.00 0.00 H new ATOM 0 HA VAL A 52 4.512 0.452 5.944 1.00 0.00 H new ATOM 0 HB VAL A 52 3.333 0.491 3.145 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.696 2.010 4.177 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.735 0.428 4.992 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.526 1.835 5.742 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.735 2.920 3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.648 2.781 4.640 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.258 1.999 3.162 1.00 0.00 H new ATOM 795 N LEU A 53 3.402 -1.753 6.148 1.00 0.00 N ATOM 796 CA LEU A 53 2.766 -3.055 6.313 1.00 0.00 C ATOM 797 C LEU A 53 1.712 -3.287 5.235 1.00 0.00 C ATOM 798 O LEU A 53 1.333 -2.364 4.514 1.00 0.00 O ATOM 799 CB LEU A 53 2.126 -3.160 7.699 1.00 0.00 C ATOM 800 CG LEU A 53 3.092 -3.206 8.883 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.331 -3.120 10.196 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.935 -4.472 8.834 1.00 0.00 C ATOM 0 H LEU A 53 3.504 -1.221 7.012 1.00 0.00 H new ATOM 0 HA LEU A 53 3.534 -3.822 6.215 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.458 -2.309 7.834 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.508 -4.058 7.725 1.00 0.00 H new ATOM 0 HG LEU A 53 3.759 -2.347 8.817 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.035 -3.154 11.027 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.772 -2.185 10.232 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.639 -3.959 10.271 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.617 -4.488 9.684 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.283 -5.345 8.875 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.509 -4.491 7.908 1.00 0.00 H new ATOM 814 N TRP A 54 1.242 -4.525 5.132 1.00 0.00 N ATOM 815 CA TRP A 54 0.230 -4.878 4.143 1.00 0.00 C ATOM 816 C TRP A 54 -1.141 -4.353 4.555 1.00 0.00 C ATOM 817 O TRP A 54 -1.921 -3.898 3.718 1.00 0.00 O ATOM 818 CB TRP A 54 0.174 -6.395 3.959 1.00 0.00 C ATOM 819 CG TRP A 54 1.228 -6.920 3.032 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.253 -6.213 2.471 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.359 -8.264 2.556 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.013 -7.036 1.676 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.486 -8.300 1.711 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.635 -9.442 2.762 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.902 -9.466 1.075 1.00 0.00 C ATOM 826 CZ3 TRP A 54 1.049 -10.598 2.130 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.175 -10.604 1.295 1.00 0.00 C ATOM 0 H TRP A 54 1.545 -5.301 5.721 1.00 0.00 H new ATOM 0 HA TRP A 54 0.507 -4.414 3.196 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.283 -6.876 4.931 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.808 -6.671 3.575 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.439 -5.161 2.629 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.837 -6.752 1.145 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.233 -9.448 3.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.768 -9.472 0.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.496 -11.513 2.282 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.474 -11.525 0.816 1.00 0.00 H new ATOM 838 N LYS A 55 -1.430 -4.418 5.851 1.00 0.00 N ATOM 839 CA LYS A 55 -2.706 -3.948 6.375 1.00 0.00 C ATOM 840 C LYS A 55 -2.806 -2.429 6.282 1.00 0.00 C ATOM 841 O LYS A 55 -3.763 -1.893 5.723 1.00 0.00 O ATOM 842 CB LYS A 55 -2.878 -4.393 7.829 1.00 0.00 C ATOM 843 CG LYS A 55 -1.748 -3.946 8.740 1.00 0.00 C ATOM 844 CD LYS A 55 -1.536 -4.921 9.886 1.00 0.00 C ATOM 845 CE LYS A 55 -0.539 -6.008 9.515 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.813 -7.282 10.237 1.00 0.00 N ATOM 0 H LYS A 55 -0.797 -4.792 6.558 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.502 -4.384 5.771 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.819 -3.999 8.212 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.951 -5.480 7.861 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.828 -3.856 8.163 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.971 -2.957 9.139 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.178 -4.381 10.763 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.488 -5.376 10.159 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.577 -6.184 8.440 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.471 -5.669 9.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.112 -7.997 9.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.752 -7.120 11.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.767 -7.619 9.996 1.00 0.00 H new ATOM 860 N ASP A 56 -1.812 -1.741 6.833 1.00 0.00 N ATOM 861 CA ASP A 56 -1.787 -0.283 6.809 1.00 0.00 C ATOM 862 C ASP A 56 -2.190 0.246 5.436 1.00 0.00 C ATOM 863 O ASP A 56 -2.928 1.226 5.329 1.00 0.00 O ATOM 864 CB ASP A 56 -0.395 0.231 7.179 1.00 0.00 C ATOM 865 CG ASP A 56 0.021 -0.180 8.578 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.393 -1.270 9.024 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.761 0.589 9.226 1.00 0.00 O ATOM 0 H ASP A 56 -1.013 -2.169 7.301 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.507 0.080 7.543 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.332 -0.148 6.461 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.380 1.318 7.103 1.00 0.00 H new ATOM 872 N ILE A 57 -1.699 -0.408 4.389 1.00 0.00 N ATOM 873 CA ILE A 57 -2.008 -0.004 3.023 1.00 0.00 C ATOM 874 C ILE A 57 -3.491 -0.181 2.719 1.00 0.00 C ATOM 875 O ILE A 57 -4.144 -1.074 3.260 1.00 0.00 O ATOM 876 CB ILE A 57 -1.186 -0.808 1.998 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.311 -0.612 2.246 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.553 -0.393 0.582 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.152 -1.802 1.840 1.00 0.00 C ATOM 0 H ILE A 57 -1.086 -1.220 4.460 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.746 1.051 2.940 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.419 -1.866 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.650 0.266 1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.472 -0.408 3.305 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.964 -0.970 -0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.613 -0.580 0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.346 0.669 0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.202 -1.592 2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.840 -2.679 2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.021 -1.994 0.775 1.00 0.00 H new ATOM 891 N SER A 58 -4.018 0.674 1.849 1.00 0.00 N ATOM 892 CA SER A 58 -5.426 0.614 1.474 1.00 0.00 C ATOM 893 C SER A 58 -5.583 0.577 -0.043 1.00 0.00 C ATOM 894 O SER A 58 -4.830 1.206 -0.786 1.00 0.00 O ATOM 895 CB SER A 58 -6.180 1.815 2.047 1.00 0.00 C ATOM 896 OG SER A 58 -7.537 1.809 1.636 1.00 0.00 O ATOM 0 H SER A 58 -3.491 1.417 1.390 1.00 0.00 H new ATOM 0 HA SER A 58 -5.848 -0.302 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.126 1.796 3.136 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.702 2.738 1.720 1.00 0.00 H new ATOM 0 HG SER A 58 -7.998 2.586 2.017 1.00 0.00 H new ATOM 902 N PRO A 59 -6.586 -0.178 -0.515 1.00 0.00 N ATOM 903 CA PRO A 59 -6.867 -0.316 -1.947 1.00 0.00 C ATOM 904 C PRO A 59 -7.418 0.969 -2.556 1.00 0.00 C ATOM 905 O PRO A 59 -8.589 1.299 -2.376 1.00 0.00 O ATOM 906 CB PRO A 59 -7.920 -1.426 -1.997 1.00 0.00 C ATOM 907 CG PRO A 59 -8.585 -1.377 -0.665 1.00 0.00 C ATOM 908 CD PRO A 59 -7.523 -0.956 0.313 1.00 0.00 C ATOM 0 HA PRO A 59 -5.966 -0.538 -2.519 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.635 -1.258 -2.803 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.462 -2.399 -2.175 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.414 -0.670 -0.669 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.997 -2.350 -0.399 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.938 -0.356 1.123 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.035 -1.816 0.772 1.00 0.00 H new