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 Single : A 14 GLN : amide:sc= -2.41 K(o=-2.4,f=-0.37) 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+ 161:sc= -1.31 (180deg=-2.13!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc=-0.00967 USER MOD Single : A 40 CYS SG : rot 50:sc= -3.05! USER MOD Single : A 43 GLN : amide:sc= -5.59! C(o=-5.6!,f=-11!) USER MOD Single : A 48 SER OG : rot 55:sc= 0.117 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.330 -5.234 -4.197 1.00 0.00 N ATOM 105 CA LEU A 10 -0.202 -4.439 -3.726 1.00 0.00 C ATOM 106 C LEU A 10 1.076 -4.813 -4.471 1.00 0.00 C ATOM 107 O LEU A 10 2.139 -4.954 -3.866 1.00 0.00 O ATOM 108 CB LEU A 10 -0.005 -4.636 -2.222 1.00 0.00 C ATOM 109 CG LEU A 10 -0.952 -3.851 -1.313 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.398 -4.223 -1.600 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.615 -4.100 0.150 1.00 0.00 C ATOM 0 HA LEU A 10 -0.422 -3.390 -3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.114 -5.697 -1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.019 -4.361 -1.971 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.825 -2.788 -1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.057 -3.655 -0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.634 -3.993 -2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.541 -5.289 -1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.299 -3.534 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.713 -5.163 0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.409 -3.782 0.347 1.00 0.00 H new ATOM 123 N TRP A 11 0.965 -4.969 -5.785 1.00 0.00 N ATOM 124 CA TRP A 11 2.112 -5.324 -6.612 1.00 0.00 C ATOM 125 C TRP A 11 2.945 -4.092 -6.945 1.00 0.00 C ATOM 126 O TRP A 11 2.443 -2.969 -6.924 1.00 0.00 O ATOM 127 CB TRP A 11 1.647 -6.004 -7.901 1.00 0.00 C ATOM 128 CG TRP A 11 0.857 -5.099 -8.798 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.260 -3.900 -9.313 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.471 -5.321 -9.283 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.262 -3.363 -10.089 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.810 -4.215 -10.088 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.407 -6.346 -9.119 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.044 -4.108 -10.723 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.632 -6.237 -9.750 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.941 -5.126 -10.545 1.00 0.00 C ATOM 0 H TRP A 11 0.092 -4.855 -6.301 1.00 0.00 H new ATOM 0 HA TRP A 11 2.734 -6.018 -6.047 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.518 -6.372 -8.444 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.039 -6.872 -7.647 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.222 -3.442 -9.136 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.311 -2.473 -10.586 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.177 -7.208 -8.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.285 -3.251 -11.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.364 -7.022 -9.628 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.906 -5.072 -11.027 1.00 0.00 H new ATOM 147 N GLU A 12 4.220 -4.310 -7.252 1.00 0.00 N ATOM 148 CA GLU A 12 5.122 -3.215 -7.589 1.00 0.00 C ATOM 149 C GLU A 12 4.575 -2.399 -8.757 1.00 0.00 C ATOM 150 O GLU A 12 4.348 -2.926 -9.845 1.00 0.00 O ATOM 151 CB GLU A 12 6.510 -3.757 -7.938 1.00 0.00 C ATOM 152 CG GLU A 12 7.285 -4.264 -6.733 1.00 0.00 C ATOM 153 CD GLU A 12 8.704 -4.669 -7.082 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.443 -3.827 -7.634 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.077 -5.828 -6.802 1.00 0.00 O ATOM 0 H GLU A 12 4.651 -5.234 -7.274 1.00 0.00 H new ATOM 0 HA GLU A 12 5.202 -2.564 -6.719 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.404 -4.568 -8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.086 -2.971 -8.426 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.310 -3.487 -5.969 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.762 -5.118 -6.302 1.00 0.00 H new ATOM 162 N GLY A 13 4.364 -1.107 -8.521 1.00 0.00 N ATOM 163 CA GLY A 13 3.845 -0.238 -9.561 1.00 0.00 C ATOM 164 C GLY A 13 2.334 -0.119 -9.516 1.00 0.00 C ATOM 165 O GLY A 13 1.681 -0.043 -10.556 1.00 0.00 O ATOM 0 H GLY A 13 4.543 -0.647 -7.628 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.288 0.753 -9.457 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.147 -0.622 -10.535 1.00 0.00 H new ATOM 169 N GLN A 14 1.779 -0.105 -8.309 1.00 0.00 N ATOM 170 CA GLN A 14 0.336 0.003 -8.133 1.00 0.00 C ATOM 171 C GLN A 14 -0.015 1.164 -7.208 1.00 0.00 C ATOM 172 O GLN A 14 0.398 1.192 -6.049 1.00 0.00 O ATOM 173 CB GLN A 14 -0.230 -1.302 -7.571 1.00 0.00 C ATOM 174 CG GLN A 14 -1.606 -1.148 -6.943 1.00 0.00 C ATOM 175 CD GLN A 14 -2.400 -2.440 -6.953 1.00 0.00 C ATOM 176 OE1 GLN A 14 -3.423 -2.548 -7.630 1.00 0.00 O ATOM 177 NE2 GLN A 14 -1.931 -3.428 -6.200 1.00 0.00 N ATOM 0 H GLN A 14 2.307 -0.167 -7.438 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.110 0.193 -9.109 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.286 -2.039 -8.372 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.459 -1.695 -6.824 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.496 -0.802 -5.915 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.162 -0.380 -7.480 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.079 -3.294 -5.655 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.423 -4.321 -6.166 1.00 0.00 H new ATOM 186 N ASP A 15 -0.778 2.118 -7.728 1.00 0.00 N ATOM 187 CA ASP A 15 -1.184 3.282 -6.948 1.00 0.00 C ATOM 188 C ASP A 15 -2.098 2.872 -5.797 1.00 0.00 C ATOM 189 O ASP A 15 -3.222 2.419 -6.014 1.00 0.00 O ATOM 190 CB ASP A 15 -1.895 4.299 -7.842 1.00 0.00 C ATOM 191 CG ASP A 15 -1.128 4.584 -9.118 1.00 0.00 C ATOM 192 OD1 ASP A 15 0.117 4.488 -9.095 1.00 0.00 O ATOM 193 OD2 ASP A 15 -1.771 4.905 -10.139 1.00 0.00 O ATOM 0 H ASP A 15 -1.128 2.109 -8.686 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.287 3.741 -6.531 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.888 3.926 -8.094 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.035 5.229 -7.290 1.00 0.00 H new ATOM 198 N VAL A 16 -1.607 3.033 -4.572 1.00 0.00 N ATOM 199 CA VAL A 16 -2.379 2.680 -3.387 1.00 0.00 C ATOM 200 C VAL A 16 -2.423 3.838 -2.396 1.00 0.00 C ATOM 201 O VAL A 16 -1.826 4.890 -2.625 1.00 0.00 O ATOM 202 CB VAL A 16 -1.794 1.440 -2.685 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.647 0.289 -3.669 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.458 1.774 -2.040 1.00 0.00 C ATOM 0 H VAL A 16 -0.678 3.406 -4.375 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.391 2.454 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.483 1.130 -1.900 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.232 -0.578 -3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.624 0.034 -4.080 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.979 0.585 -4.478 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.059 0.887 -1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.242 2.110 -2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.597 2.565 -1.303 1.00 0.00 H new ATOM 214 N LEU A 17 -3.135 3.637 -1.292 1.00 0.00 N ATOM 215 CA LEU A 17 -3.258 4.664 -0.263 1.00 0.00 C ATOM 216 C LEU A 17 -2.752 4.151 1.081 1.00 0.00 C ATOM 217 O LEU A 17 -3.321 3.224 1.657 1.00 0.00 O ATOM 218 CB LEU A 17 -4.714 5.114 -0.135 1.00 0.00 C ATOM 219 CG LEU A 17 -5.417 5.491 -1.440 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.834 5.970 -1.163 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.627 6.560 -2.182 1.00 0.00 C ATOM 0 H LEU A 17 -3.636 2.772 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.646 5.516 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.280 4.314 0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.750 5.973 0.535 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.471 4.604 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.319 6.234 -2.103 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.398 5.175 -0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.802 6.844 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.142 6.816 -3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.541 7.449 -1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.631 6.182 -2.413 1.00 0.00 H new ATOM 233 N ALA A 18 -1.681 4.763 1.577 1.00 0.00 N ATOM 234 CA ALA A 18 -1.101 4.371 2.856 1.00 0.00 C ATOM 235 C ALA A 18 -1.506 5.339 3.962 1.00 0.00 C ATOM 236 O ALA A 18 -1.328 6.551 3.835 1.00 0.00 O ATOM 237 CB ALA A 18 0.414 4.295 2.747 1.00 0.00 C ATOM 0 H ALA A 18 -1.198 5.532 1.113 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.486 3.384 3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.834 4.001 3.709 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.688 3.559 1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.808 5.271 2.462 1.00 0.00 H new ATOM 343 N LEU A 25 -5.909 8.277 4.972 1.00 0.00 N ATOM 344 CA LEU A 25 -5.120 7.588 3.957 1.00 0.00 C ATOM 345 C LEU A 25 -4.354 8.586 3.093 1.00 0.00 C ATOM 346 O LEU A 25 -4.878 9.639 2.730 1.00 0.00 O ATOM 347 CB LEU A 25 -6.026 6.725 3.077 1.00 0.00 C ATOM 348 CG LEU A 25 -6.911 5.718 3.810 1.00 0.00 C ATOM 349 CD1 LEU A 25 -7.850 5.023 2.836 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.059 4.698 4.551 1.00 0.00 C ATOM 0 HA LEU A 25 -4.400 6.947 4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.668 7.385 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.400 6.181 2.369 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.513 6.258 4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.472 4.310 3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.485 5.764 2.351 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.266 4.496 2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.707 3.989 5.067 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.430 4.163 3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.429 5.210 5.278 1.00 0.00 H new ATOM 362 N TYR A 26 -3.112 8.246 2.767 1.00 0.00 N ATOM 363 CA TYR A 26 -2.273 9.112 1.946 1.00 0.00 C ATOM 364 C TYR A 26 -1.912 8.431 0.629 1.00 0.00 C ATOM 365 O TYR A 26 -1.824 7.205 0.554 1.00 0.00 O ATOM 366 CB TYR A 26 -1.000 9.490 2.703 1.00 0.00 C ATOM 367 CG TYR A 26 -1.223 10.522 3.786 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.233 10.363 4.727 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.423 11.655 3.869 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.441 11.303 5.717 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.623 12.599 4.857 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.633 12.419 5.778 1.00 0.00 C ATOM 373 OH TYR A 26 -1.836 13.357 6.765 1.00 0.00 O ATOM 0 H TYR A 26 -2.664 7.377 3.058 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.838 10.017 1.723 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.573 8.592 3.151 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.266 9.872 1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.866 9.489 4.683 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.369 11.800 3.149 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.232 11.165 6.439 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.008 13.474 4.908 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.182 14.080 6.668 1.00 0.00 H new ATOM 383 N LEU A 27 -1.704 9.235 -0.407 1.00 0.00 N ATOM 384 CA LEU A 27 -1.351 8.713 -1.723 1.00 0.00 C ATOM 385 C LEU A 27 0.056 8.125 -1.716 1.00 0.00 C ATOM 386 O LEU A 27 1.035 8.834 -1.488 1.00 0.00 O ATOM 387 CB LEU A 27 -1.449 9.818 -2.775 1.00 0.00 C ATOM 388 CG LEU A 27 -1.814 9.368 -4.190 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.222 10.560 -5.042 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.649 8.627 -4.831 1.00 0.00 C ATOM 0 H LEU A 27 -1.774 10.252 -0.362 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.055 7.919 -1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.192 10.543 -2.443 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.492 10.338 -2.816 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.662 8.686 -4.126 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.478 10.219 -6.045 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.087 11.049 -4.593 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.394 11.267 -5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.926 8.314 -5.838 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.218 9.286 -4.882 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.403 7.749 -4.233 1.00 0.00 H new ATOM 402 N GLY A 28 0.149 6.822 -1.968 1.00 0.00 N ATOM 403 CA GLY A 28 1.441 6.161 -1.988 1.00 0.00 C ATOM 404 C GLY A 28 1.596 5.226 -3.171 1.00 0.00 C ATOM 405 O GLY A 28 0.612 4.686 -3.678 1.00 0.00 O ATOM 0 H GLY A 28 -0.647 6.213 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.230 6.913 -2.017 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.572 5.598 -1.064 1.00 0.00 H new ATOM 409 N THR A 29 2.835 5.035 -3.614 1.00 0.00 N ATOM 410 CA THR A 29 3.115 4.161 -4.746 1.00 0.00 C ATOM 411 C THR A 29 3.903 2.932 -4.311 1.00 0.00 C ATOM 412 O THR A 29 4.957 3.048 -3.684 1.00 0.00 O ATOM 413 CB THR A 29 3.903 4.900 -5.844 1.00 0.00 C ATOM 414 OG1 THR A 29 3.103 5.950 -6.399 1.00 0.00 O ATOM 415 CG2 THR A 29 4.325 3.940 -6.947 1.00 0.00 C ATOM 0 H THR A 29 3.660 5.474 -3.206 1.00 0.00 H new ATOM 0 HA THR A 29 2.152 3.847 -5.148 1.00 0.00 H new ATOM 0 HB THR A 29 4.799 5.326 -5.393 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.612 6.416 -7.095 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.880 4.485 -7.711 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.958 3.159 -6.527 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.440 3.488 -7.395 1.00 0.00 H new ATOM 423 N ILE A 30 3.387 1.754 -4.646 1.00 0.00 N ATOM 424 CA ILE A 30 4.045 0.503 -4.290 1.00 0.00 C ATOM 425 C ILE A 30 5.435 0.417 -4.912 1.00 0.00 C ATOM 426 O ILE A 30 5.577 0.184 -6.112 1.00 0.00 O ATOM 427 CB ILE A 30 3.217 -0.716 -4.739 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.834 -0.689 -4.086 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.946 -2.006 -4.395 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.865 -0.932 -2.593 1.00 0.00 C ATOM 0 H ILE A 30 2.515 1.640 -5.163 1.00 0.00 H new ATOM 0 HA ILE A 30 4.134 0.491 -3.204 1.00 0.00 H new ATOM 0 HB ILE A 30 3.088 -0.671 -5.820 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.369 0.278 -4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.205 -1.445 -4.556 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.349 -2.859 -4.718 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.911 -2.025 -4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.102 -2.060 -3.318 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.850 -0.899 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.300 -1.911 -2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.467 -0.162 -2.111 1.00 0.00 H new ATOM 442 N LYS A 31 6.459 0.604 -4.086 1.00 0.00 N ATOM 443 CA LYS A 31 7.839 0.544 -4.552 1.00 0.00 C ATOM 444 C LYS A 31 8.400 -0.867 -4.413 1.00 0.00 C ATOM 445 O LYS A 31 9.088 -1.364 -5.305 1.00 0.00 O ATOM 446 CB LYS A 31 8.707 1.529 -3.766 1.00 0.00 C ATOM 447 CG LYS A 31 8.037 2.870 -3.520 1.00 0.00 C ATOM 448 CD LYS A 31 7.725 3.585 -4.825 1.00 0.00 C ATOM 449 CE LYS A 31 8.889 4.454 -5.275 1.00 0.00 C ATOM 450 NZ LYS A 31 10.132 3.658 -5.474 1.00 0.00 N ATOM 0 H LYS A 31 6.359 0.799 -3.090 1.00 0.00 H new ATOM 0 HA LYS A 31 7.852 0.818 -5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.970 1.083 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.638 1.692 -4.308 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.116 2.720 -2.957 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.686 3.495 -2.908 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.497 2.851 -5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.836 4.202 -4.699 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.628 4.958 -6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.070 5.231 -4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.795 4.193 -6.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.573 3.467 -4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.897 2.758 -5.938 1.00 0.00 H new ATOM 464 N LYS A 32 8.100 -1.510 -3.290 1.00 0.00 N ATOM 465 CA LYS A 32 8.571 -2.866 -3.034 1.00 0.00 C ATOM 466 C LYS A 32 7.522 -3.673 -2.275 1.00 0.00 C ATOM 467 O LYS A 32 6.670 -3.110 -1.587 1.00 0.00 O ATOM 468 CB LYS A 32 9.878 -2.832 -2.239 1.00 0.00 C ATOM 469 CG LYS A 32 10.711 -4.094 -2.384 1.00 0.00 C ATOM 470 CD LYS A 32 11.700 -4.244 -1.240 1.00 0.00 C ATOM 471 CE LYS A 32 13.005 -3.519 -1.533 1.00 0.00 C ATOM 472 NZ LYS A 32 14.165 -4.179 -0.873 1.00 0.00 N ATOM 0 H LYS A 32 7.532 -1.113 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 32 8.750 -3.349 -3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.470 -1.977 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.648 -2.677 -1.185 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.054 -4.963 -2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.250 -4.068 -3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.261 -3.849 -0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.901 -5.301 -1.067 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.169 -3.488 -2.610 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.932 -2.486 -1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.035 -3.656 -1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.020 -4.187 0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.251 -5.156 -1.218 1.00 0.00 H new ATOM 486 N VAL A 33 7.591 -4.994 -2.404 1.00 0.00 N ATOM 487 CA VAL A 33 6.650 -5.878 -1.728 1.00 0.00 C ATOM 488 C VAL A 33 7.365 -7.072 -1.107 1.00 0.00 C ATOM 489 O VAL A 33 7.949 -7.895 -1.812 1.00 0.00 O ATOM 490 CB VAL A 33 5.566 -6.390 -2.696 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.197 -6.900 -3.982 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.731 -7.476 -2.034 1.00 0.00 C ATOM 0 H VAL A 33 8.289 -5.475 -2.971 1.00 0.00 H new ATOM 0 HA VAL A 33 6.177 -5.292 -0.940 1.00 0.00 H new ATOM 0 HB VAL A 33 4.906 -5.560 -2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.416 -7.258 -4.653 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.747 -6.091 -4.463 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.881 -7.717 -3.753 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.970 -7.826 -2.732 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.375 -8.309 -1.751 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.249 -7.072 -1.144 1.00 0.00 H new ATOM 502 N ASP A 34 7.316 -7.161 0.218 1.00 0.00 N ATOM 503 CA ASP A 34 7.959 -8.256 0.935 1.00 0.00 C ATOM 504 C ASP A 34 6.921 -9.228 1.487 1.00 0.00 C ATOM 505 O ASP A 34 5.943 -8.818 2.112 1.00 0.00 O ATOM 506 CB ASP A 34 8.821 -7.711 2.075 1.00 0.00 C ATOM 507 CG ASP A 34 10.003 -8.608 2.387 1.00 0.00 C ATOM 508 OD1 ASP A 34 9.802 -9.640 3.062 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.127 -8.279 1.957 1.00 0.00 O ATOM 0 H ASP A 34 6.838 -6.488 0.817 1.00 0.00 H new ATOM 0 HA ASP A 34 8.596 -8.793 0.232 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.183 -6.717 1.810 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.208 -7.599 2.969 1.00 0.00 H new ATOM 514 N SER A 35 7.140 -10.517 1.249 1.00 0.00 N ATOM 515 CA SER A 35 6.220 -11.548 1.718 1.00 0.00 C ATOM 516 C SER A 35 6.587 -12.002 3.127 1.00 0.00 C ATOM 517 O SER A 35 5.714 -12.318 3.936 1.00 0.00 O ATOM 518 CB SER A 35 6.232 -12.744 0.764 1.00 0.00 C ATOM 519 OG SER A 35 7.344 -13.586 1.016 1.00 0.00 O ATOM 0 H SER A 35 7.946 -10.873 0.735 1.00 0.00 H new ATOM 0 HA SER A 35 5.217 -11.122 1.742 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.309 -13.312 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.265 -12.391 -0.267 1.00 0.00 H new ATOM 0 HG SER A 35 7.328 -14.344 0.395 1.00 0.00 H new ATOM 525 N ALA A 36 7.884 -12.033 3.414 1.00 0.00 N ATOM 526 CA ALA A 36 8.367 -12.447 4.725 1.00 0.00 C ATOM 527 C ALA A 36 7.647 -11.694 5.838 1.00 0.00 C ATOM 528 O ALA A 36 6.969 -12.298 6.671 1.00 0.00 O ATOM 529 CB ALA A 36 9.870 -12.231 4.826 1.00 0.00 C ATOM 0 H ALA A 36 8.619 -11.776 2.756 1.00 0.00 H new ATOM 0 HA ALA A 36 8.155 -13.509 4.844 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.217 -12.544 5.810 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.374 -12.819 4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.096 -11.175 4.681 1.00 0.00 H new ATOM 535 N ARG A 37 7.797 -10.374 5.848 1.00 0.00 N ATOM 536 CA ARG A 37 7.162 -9.539 6.861 1.00 0.00 C ATOM 537 C ARG A 37 5.801 -9.045 6.381 1.00 0.00 C ATOM 538 O ARG A 37 5.172 -8.208 7.028 1.00 0.00 O ATOM 539 CB ARG A 37 8.057 -8.348 7.205 1.00 0.00 C ATOM 540 CG ARG A 37 9.113 -8.662 8.253 1.00 0.00 C ATOM 541 CD ARG A 37 9.915 -7.424 8.624 1.00 0.00 C ATOM 542 NE ARG A 37 9.083 -6.401 9.252 1.00 0.00 N ATOM 543 CZ ARG A 37 9.574 -5.370 9.932 1.00 0.00 C ATOM 544 NH1 ARG A 37 10.885 -5.227 10.069 1.00 0.00 N ATOM 545 NH2 ARG A 37 8.753 -4.480 10.474 1.00 0.00 N ATOM 0 H ARG A 37 8.353 -9.859 5.166 1.00 0.00 H new ATOM 0 HA ARG A 37 7.015 -10.144 7.756 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.550 -8.001 6.297 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.434 -7.528 7.563 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.634 -9.067 9.144 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.785 -9.432 7.875 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.720 -7.704 9.303 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.382 -7.013 7.729 1.00 0.00 H new ATOM 0 HE ARG A 37 8.070 -6.482 9.164 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.519 -5.909 9.652 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.260 -4.435 10.591 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.744 -4.587 10.369 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.131 -3.689 10.996 1.00 0.00 H new ATOM 559 N GLU A 38 5.353 -9.568 5.244 1.00 0.00 N ATOM 560 CA GLU A 38 4.067 -9.178 4.679 1.00 0.00 C ATOM 561 C GLU A 38 3.914 -7.659 4.670 1.00 0.00 C ATOM 562 O GLU A 38 2.946 -7.119 5.205 1.00 0.00 O ATOM 563 CB GLU A 38 2.922 -9.812 5.472 1.00 0.00 C ATOM 564 CG GLU A 38 2.826 -11.319 5.302 1.00 0.00 C ATOM 565 CD GLU A 38 2.084 -11.989 6.442 1.00 0.00 C ATOM 566 OE1 GLU A 38 0.963 -11.544 6.764 1.00 0.00 O ATOM 567 OE2 GLU A 38 2.627 -12.958 7.014 1.00 0.00 O ATOM 0 H GLU A 38 5.861 -10.262 4.697 1.00 0.00 H new ATOM 0 HA GLU A 38 4.028 -9.536 3.650 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.052 -9.582 6.529 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.981 -9.359 5.161 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.320 -11.543 4.363 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.830 -11.738 5.231 1.00 0.00 H new ATOM 574 N VAL A 39 4.878 -6.977 4.060 1.00 0.00 N ATOM 575 CA VAL A 39 4.852 -5.521 3.981 1.00 0.00 C ATOM 576 C VAL A 39 5.069 -5.045 2.549 1.00 0.00 C ATOM 577 O VAL A 39 5.272 -5.850 1.640 1.00 0.00 O ATOM 578 CB VAL A 39 5.924 -4.891 4.889 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.046 -5.668 6.191 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.262 -4.827 4.168 1.00 0.00 C ATOM 0 H VAL A 39 5.687 -7.409 3.613 1.00 0.00 H new ATOM 0 HA VAL A 39 3.867 -5.202 4.321 1.00 0.00 H new ATOM 0 HB VAL A 39 5.618 -3.873 5.130 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.808 -5.208 6.819 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.089 -5.655 6.713 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.328 -6.698 5.975 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.008 -4.379 4.824 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.577 -5.834 3.895 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.161 -4.222 3.267 1.00 0.00 H new ATOM 590 N CYS A 40 5.027 -3.731 2.357 1.00 0.00 N ATOM 591 CA CYS A 40 5.219 -3.146 1.034 1.00 0.00 C ATOM 592 C CYS A 40 5.827 -1.751 1.140 1.00 0.00 C ATOM 593 O CYS A 40 5.232 -0.845 1.726 1.00 0.00 O ATOM 594 CB CYS A 40 3.888 -3.080 0.284 1.00 0.00 C ATOM 595 SG CYS A 40 3.033 -4.668 0.157 1.00 0.00 S ATOM 0 H CYS A 40 4.862 -3.051 3.099 1.00 0.00 H new ATOM 0 HA CYS A 40 5.908 -3.782 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.235 -2.367 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.067 -2.695 -0.720 1.00 0.00 H new ATOM 0 HG CYS A 40 2.974 -5.224 1.331 1.00 0.00 H new ATOM 601 N LEU A 41 7.017 -1.585 0.572 1.00 0.00 N ATOM 602 CA LEU A 41 7.707 -0.301 0.604 1.00 0.00 C ATOM 603 C LEU A 41 7.034 0.703 -0.327 1.00 0.00 C ATOM 604 O LEU A 41 7.105 0.576 -1.549 1.00 0.00 O ATOM 605 CB LEU A 41 9.174 -0.478 0.206 1.00 0.00 C ATOM 606 CG LEU A 41 10.067 0.753 0.369 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.661 0.799 1.769 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.168 0.755 -0.680 1.00 0.00 C ATOM 0 H LEU A 41 7.523 -2.324 0.084 1.00 0.00 H new ATOM 0 HA LEU A 41 7.656 0.085 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.595 -1.289 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.211 -0.794 -0.837 1.00 0.00 H new ATOM 0 HG LEU A 41 9.456 1.644 0.226 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.294 1.681 1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.857 0.845 2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.258 -0.096 1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.794 1.638 -0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.778 -0.142 -0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.723 0.770 -1.675 1.00 0.00 H new ATOM 620 N VAL A 42 6.381 1.701 0.260 1.00 0.00 N ATOM 621 CA VAL A 42 5.697 2.729 -0.516 1.00 0.00 C ATOM 622 C VAL A 42 6.388 4.080 -0.368 1.00 0.00 C ATOM 623 O VAL A 42 6.985 4.372 0.668 1.00 0.00 O ATOM 624 CB VAL A 42 4.224 2.867 -0.089 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.512 3.898 -0.952 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.520 1.521 -0.161 1.00 0.00 C ATOM 0 H VAL A 42 6.311 1.820 1.271 1.00 0.00 H new ATOM 0 HA VAL A 42 5.737 2.417 -1.560 1.00 0.00 H new ATOM 0 HB VAL A 42 4.194 3.211 0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.472 3.982 -0.636 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.003 4.865 -0.844 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.550 3.587 -1.996 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.480 1.638 0.144 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.558 1.145 -1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.016 0.815 0.504 1.00 0.00 H new ATOM 636 N GLN A 43 6.301 4.900 -1.410 1.00 0.00 N ATOM 637 CA GLN A 43 6.918 6.221 -1.395 1.00 0.00 C ATOM 638 C GLN A 43 5.860 7.315 -1.289 1.00 0.00 C ATOM 639 O GLN A 43 4.726 7.142 -1.736 1.00 0.00 O ATOM 640 CB GLN A 43 7.758 6.429 -2.656 1.00 0.00 C ATOM 641 CG GLN A 43 8.346 7.826 -2.772 1.00 0.00 C ATOM 642 CD GLN A 43 7.427 8.787 -3.500 1.00 0.00 C ATOM 643 OE1 GLN A 43 6.203 8.677 -3.418 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.013 9.739 -4.217 1.00 0.00 N ATOM 0 H GLN A 43 5.810 4.673 -2.275 1.00 0.00 H new ATOM 0 HA GLN A 43 7.566 6.281 -0.521 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.569 5.701 -2.667 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.140 6.230 -3.531 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.553 8.213 -1.774 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.299 7.772 -3.298 1.00 0.00 H new ATOM 0 HE21 GLN A 43 9.031 9.794 -4.257 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.445 10.416 -4.727 1.00 0.00 H new ATOM 653 N PHE A 44 6.238 8.441 -0.692 1.00 0.00 N ATOM 654 CA PHE A 44 5.322 9.562 -0.525 1.00 0.00 C ATOM 655 C PHE A 44 5.759 10.753 -1.374 1.00 0.00 C ATOM 656 O PHE A 44 6.909 10.832 -1.804 1.00 0.00 O ATOM 657 CB PHE A 44 5.246 9.972 0.947 1.00 0.00 C ATOM 658 CG PHE A 44 4.966 8.824 1.874 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.890 7.981 1.649 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.778 8.588 2.972 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.629 6.924 2.501 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.523 7.533 3.827 1.00 0.00 C ATOM 663 CZ PHE A 44 4.448 6.700 3.591 1.00 0.00 C ATOM 0 H PHE A 44 7.173 8.601 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 44 4.334 9.243 -0.858 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.187 10.440 1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.466 10.724 1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.247 8.152 0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.620 9.237 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.786 6.275 2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.164 7.360 4.679 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.247 5.874 4.257 1.00 0.00 H new ATOM 673 N GLU A 45 4.832 11.675 -1.611 1.00 0.00 N ATOM 674 CA GLU A 45 5.121 12.861 -2.410 1.00 0.00 C ATOM 675 C GLU A 45 6.408 13.532 -1.940 1.00 0.00 C ATOM 676 O GLU A 45 7.089 14.204 -2.715 1.00 0.00 O ATOM 677 CB GLU A 45 3.958 13.852 -2.332 1.00 0.00 C ATOM 678 CG GLU A 45 2.629 13.267 -2.782 1.00 0.00 C ATOM 679 CD GLU A 45 2.483 13.246 -4.292 1.00 0.00 C ATOM 680 OE1 GLU A 45 3.509 13.074 -4.984 1.00 0.00 O ATOM 681 OE2 GLU A 45 1.345 13.401 -4.780 1.00 0.00 O ATOM 0 H GLU A 45 3.875 11.624 -1.262 1.00 0.00 H new ATOM 0 HA GLU A 45 5.252 12.547 -3.446 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.861 14.205 -1.305 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.190 14.721 -2.948 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.534 12.252 -2.397 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.815 13.849 -2.350 1.00 0.00 H new ATOM 688 N ASP A 46 6.734 13.346 -0.665 1.00 0.00 N ATOM 689 CA ASP A 46 7.939 13.933 -0.091 1.00 0.00 C ATOM 690 C ASP A 46 9.127 12.989 -0.239 1.00 0.00 C ATOM 691 O ASP A 46 9.905 12.801 0.697 1.00 0.00 O ATOM 692 CB ASP A 46 7.716 14.265 1.386 1.00 0.00 C ATOM 693 CG ASP A 46 8.909 14.963 2.009 1.00 0.00 C ATOM 694 OD1 ASP A 46 9.394 15.950 1.417 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.359 14.522 3.087 1.00 0.00 O ATOM 0 H ASP A 46 6.181 12.794 -0.010 1.00 0.00 H new ATOM 0 HA ASP A 46 8.159 14.853 -0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.835 14.900 1.484 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.509 13.346 1.935 1.00 0.00 H new ATOM 700 N ASP A 47 9.261 12.396 -1.421 1.00 0.00 N ATOM 701 CA ASP A 47 10.355 11.470 -1.692 1.00 0.00 C ATOM 702 C ASP A 47 10.637 10.591 -0.477 1.00 0.00 C ATOM 703 O ASP A 47 11.758 10.118 -0.289 1.00 0.00 O ATOM 704 CB ASP A 47 11.617 12.240 -2.085 1.00 0.00 C ATOM 705 CG ASP A 47 11.659 12.566 -3.565 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.032 11.828 -4.354 1.00 0.00 O ATOM 707 OD2 ASP A 47 12.318 13.561 -3.934 1.00 0.00 O ATOM 0 H ASP A 47 8.626 12.540 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 47 10.058 10.827 -2.521 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.668 13.165 -1.511 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.495 11.651 -1.821 1.00 0.00 H new ATOM 712 N SER A 48 9.614 10.379 0.344 1.00 0.00 N ATOM 713 CA SER A 48 9.753 9.561 1.543 1.00 0.00 C ATOM 714 C SER A 48 9.406 8.104 1.251 1.00 0.00 C ATOM 715 O SER A 48 8.235 7.745 1.140 1.00 0.00 O ATOM 716 CB SER A 48 8.854 10.097 2.659 1.00 0.00 C ATOM 717 OG SER A 48 9.474 11.173 3.341 1.00 0.00 O ATOM 0 H SER A 48 8.680 10.762 0.201 1.00 0.00 H new ATOM 0 HA SER A 48 10.792 9.611 1.868 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.905 10.428 2.238 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.628 9.297 3.364 1.00 0.00 H new ATOM 0 HG SER A 48 9.726 11.867 2.697 1.00 0.00 H new ATOM 723 N GLN A 49 10.435 7.271 1.127 1.00 0.00 N ATOM 724 CA GLN A 49 10.239 5.854 0.846 1.00 0.00 C ATOM 725 C GLN A 49 10.540 5.009 2.080 1.00 0.00 C ATOM 726 O GLN A 49 11.669 4.985 2.569 1.00 0.00 O ATOM 727 CB GLN A 49 11.130 5.415 -0.317 1.00 0.00 C ATOM 728 CG GLN A 49 11.314 6.486 -1.380 1.00 0.00 C ATOM 729 CD GLN A 49 12.367 6.115 -2.406 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.852 4.984 -2.434 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.727 7.069 -3.257 1.00 0.00 N ATOM 0 H GLN A 49 11.411 7.553 1.217 1.00 0.00 H new ATOM 0 HA GLN A 49 9.195 5.704 0.571 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.107 5.130 0.072 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.699 4.527 -0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.364 6.658 -1.886 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.594 7.424 -0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.299 7.993 -3.198 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.431 6.878 -3.969 1.00 0.00 H new ATOM 740 N PHE A 50 9.522 4.315 2.578 1.00 0.00 N ATOM 741 CA PHE A 50 9.677 3.469 3.756 1.00 0.00 C ATOM 742 C PHE A 50 8.891 2.171 3.600 1.00 0.00 C ATOM 743 O PHE A 50 8.200 1.966 2.601 1.00 0.00 O ATOM 744 CB PHE A 50 9.211 4.213 5.009 1.00 0.00 C ATOM 745 CG PHE A 50 9.844 3.710 6.275 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.217 3.773 6.451 1.00 0.00 C ATOM 747 CD2 PHE A 50 9.067 3.174 7.289 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.802 3.310 7.614 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.646 2.710 8.455 1.00 0.00 C ATOM 750 CZ PHE A 50 11.016 2.779 8.618 1.00 0.00 C ATOM 0 H PHE A 50 8.581 4.322 2.184 1.00 0.00 H new ATOM 0 HA PHE A 50 10.734 3.223 3.860 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.435 5.274 4.897 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.128 4.124 5.093 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.837 4.189 5.670 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.995 3.118 7.167 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.874 3.363 7.738 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.028 2.294 9.237 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.472 2.419 9.528 1.00 0.00 H new ATOM 760 N LEU A 51 9.001 1.296 4.594 1.00 0.00 N ATOM 761 CA LEU A 51 8.302 0.016 4.568 1.00 0.00 C ATOM 762 C LEU A 51 6.945 0.124 5.256 1.00 0.00 C ATOM 763 O LEU A 51 6.865 0.364 6.461 1.00 0.00 O ATOM 764 CB LEU A 51 9.147 -1.063 5.248 1.00 0.00 C ATOM 765 CG LEU A 51 10.318 -1.611 4.431 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.215 -2.478 5.301 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.810 -2.399 3.233 1.00 0.00 C ATOM 0 H LEU A 51 9.568 1.450 5.428 1.00 0.00 H new ATOM 0 HA LEU A 51 8.140 -0.261 3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.539 -0.656 6.180 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.494 -1.895 5.513 1.00 0.00 H new ATOM 0 HG LEU A 51 10.906 -0.770 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.043 -2.859 4.703 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.607 -1.883 6.126 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.639 -3.314 5.698 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.657 -2.781 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.199 -3.233 3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.209 -1.748 2.598 1.00 0.00 H new ATOM 779 N VAL A 52 5.879 -0.059 4.483 1.00 0.00 N ATOM 780 CA VAL A 52 4.525 0.014 5.018 1.00 0.00 C ATOM 781 C VAL A 52 3.868 -1.362 5.042 1.00 0.00 C ATOM 782 O VAL A 52 3.744 -2.020 4.008 1.00 0.00 O ATOM 783 CB VAL A 52 3.647 0.976 4.195 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.371 1.313 4.951 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.421 2.238 3.849 1.00 0.00 C ATOM 0 H VAL A 52 5.927 -0.259 3.484 1.00 0.00 H new ATOM 0 HA VAL A 52 4.608 0.392 6.037 1.00 0.00 H new ATOM 0 HB VAL A 52 3.369 0.481 3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.764 1.993 4.354 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.810 0.399 5.143 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.624 1.789 5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.786 2.906 3.268 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.730 2.738 4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.303 1.975 3.264 1.00 0.00 H new ATOM 795 N LEU A 53 3.450 -1.791 6.227 1.00 0.00 N ATOM 796 CA LEU A 53 2.805 -3.090 6.386 1.00 0.00 C ATOM 797 C LEU A 53 1.729 -3.297 5.325 1.00 0.00 C ATOM 798 O LEU A 53 1.349 -2.361 4.621 1.00 0.00 O ATOM 799 CB LEU A 53 2.190 -3.208 7.782 1.00 0.00 C ATOM 800 CG LEU A 53 3.177 -3.241 8.949 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.450 -3.029 10.268 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.941 -4.557 8.965 1.00 0.00 C ATOM 0 H LEU A 53 3.546 -1.259 7.092 1.00 0.00 H new ATOM 0 HA LEU A 53 3.564 -3.863 6.263 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.511 -2.368 7.930 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.587 -4.116 7.816 1.00 0.00 H new ATOM 0 HG LEU A 53 3.893 -2.430 8.817 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.168 -3.056 11.088 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.949 -2.061 10.256 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.711 -3.818 10.407 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.639 -4.562 9.802 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.239 -5.384 9.072 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.493 -4.669 8.032 1.00 0.00 H new ATOM 814 N TRP A 54 1.241 -4.528 5.217 1.00 0.00 N ATOM 815 CA TRP A 54 0.207 -4.857 4.243 1.00 0.00 C ATOM 816 C TRP A 54 -1.148 -4.312 4.681 1.00 0.00 C ATOM 817 O TRP A 54 -1.923 -3.815 3.864 1.00 0.00 O ATOM 818 CB TRP A 54 0.123 -6.372 4.050 1.00 0.00 C ATOM 819 CG TRP A 54 1.163 -6.911 3.115 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.232 -6.234 2.601 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.232 -8.238 2.582 1.00 0.00 C ATOM 822 NE1 TRP A 54 2.961 -7.060 1.780 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.369 -8.295 1.753 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.445 -9.384 2.727 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.735 -9.453 1.072 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.810 -10.532 2.050 1.00 0.00 C ATOM 827 CH2 TRP A 54 1.947 -10.560 1.231 1.00 0.00 C ATOM 0 H TRP A 54 1.545 -5.314 5.792 1.00 0.00 H new ATOM 0 HA TRP A 54 0.475 -4.391 3.295 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.228 -6.861 5.019 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.866 -6.628 3.669 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.469 -5.201 2.809 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.806 -6.796 1.273 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.432 -9.372 3.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.611 -9.477 0.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.209 -11.423 2.154 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.206 -11.473 0.716 1.00 0.00 H new ATOM 838 N LYS A 55 -1.428 -4.408 5.977 1.00 0.00 N ATOM 839 CA LYS A 55 -2.689 -3.923 6.525 1.00 0.00 C ATOM 840 C LYS A 55 -2.789 -2.406 6.400 1.00 0.00 C ATOM 841 O LYS A 55 -3.731 -1.884 5.803 1.00 0.00 O ATOM 842 CB LYS A 55 -2.821 -4.334 7.994 1.00 0.00 C ATOM 843 CG LYS A 55 -1.651 -3.895 8.856 1.00 0.00 C ATOM 844 CD LYS A 55 -1.436 -4.839 10.027 1.00 0.00 C ATOM 845 CE LYS A 55 -0.498 -5.979 9.660 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.792 -7.212 10.441 1.00 0.00 N ATOM 0 H LYS A 55 -0.798 -4.817 6.667 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.502 -4.371 5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.740 -3.910 8.400 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.917 -5.418 8.052 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.746 -3.854 8.250 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.831 -2.887 9.229 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.025 -4.285 10.871 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.395 -5.245 10.349 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.587 -6.194 8.595 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.533 -5.673 9.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.132 -7.965 10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.683 -7.014 11.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.767 -7.519 10.251 1.00 0.00 H new ATOM 860 N ASP A 56 -1.813 -1.704 6.965 1.00 0.00 N ATOM 861 CA ASP A 56 -1.790 -0.247 6.914 1.00 0.00 C ATOM 862 C ASP A 56 -2.175 0.254 5.525 1.00 0.00 C ATOM 863 O ASP A 56 -2.880 1.254 5.389 1.00 0.00 O ATOM 864 CB ASP A 56 -0.404 0.276 7.293 1.00 0.00 C ATOM 865 CG ASP A 56 0.021 -0.163 8.680 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.227 -1.335 9.034 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.604 0.664 9.412 1.00 0.00 O ATOM 0 H ASP A 56 -1.027 -2.121 7.464 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.520 0.129 7.631 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.326 -0.076 6.564 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.404 1.365 7.244 1.00 0.00 H new ATOM 872 N ILE A 57 -1.706 -0.447 4.498 1.00 0.00 N ATOM 873 CA ILE A 57 -2.001 -0.073 3.121 1.00 0.00 C ATOM 874 C ILE A 57 -3.491 -0.201 2.823 1.00 0.00 C ATOM 875 O ILE A 57 -4.183 -1.028 3.416 1.00 0.00 O ATOM 876 CB ILE A 57 -1.212 -0.939 2.121 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.285 -0.638 2.221 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.712 -0.701 0.704 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.163 -1.818 1.869 1.00 0.00 C ATOM 0 H ILE A 57 -1.120 -1.277 4.594 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.699 0.968 3.005 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.370 -1.989 2.370 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.525 0.194 1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.515 -0.314 3.236 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.145 -1.320 0.009 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.769 -0.961 0.642 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.582 0.349 0.444 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.211 -1.532 1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.951 -2.644 2.547 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.961 -2.129 0.844 1.00 0.00 H new ATOM 891 N SER A 58 -3.977 0.621 1.899 1.00 0.00 N ATOM 892 CA SER A 58 -5.386 0.601 1.523 1.00 0.00 C ATOM 893 C SER A 58 -5.544 0.646 0.007 1.00 0.00 C ATOM 894 O SER A 58 -4.698 1.173 -0.716 1.00 0.00 O ATOM 895 CB SER A 58 -6.122 1.782 2.159 1.00 0.00 C ATOM 896 OG SER A 58 -6.602 1.449 3.450 1.00 0.00 O ATOM 0 H SER A 58 -3.416 1.309 1.397 1.00 0.00 H new ATOM 0 HA SER A 58 -5.821 -0.329 1.889 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.451 2.638 2.227 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.956 2.080 1.523 1.00 0.00 H new ATOM 0 HG SER A 58 -7.067 2.221 3.835 1.00 0.00 H new ATOM 902 N PRO A 59 -6.655 0.080 -0.489 1.00 0.00 N ATOM 903 CA PRO A 59 -6.952 0.042 -1.924 1.00 0.00 C ATOM 904 C PRO A 59 -7.287 1.420 -2.483 1.00 0.00 C ATOM 905 O PRO A 59 -7.994 2.202 -1.848 1.00 0.00 O ATOM 906 CB PRO A 59 -8.170 -0.882 -2.009 1.00 0.00 C ATOM 907 CG PRO A 59 -8.820 -0.775 -0.673 1.00 0.00 C ATOM 908 CD PRO A 59 -7.706 -0.567 0.314 1.00 0.00 C ATOM 0 HA PRO A 59 -6.098 -0.301 -2.509 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.847 -0.572 -2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.874 -1.909 -2.224 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.524 0.056 -0.647 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.384 -1.678 -0.440 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.020 0.062 1.147 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.364 -1.511 0.738 1.00 0.00 H new