USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 7 ASN : amide:sc= -3.76 K(o=-5.8,f=-3.5!) USER MOD Set 1.2: A 42 ASN : amide:sc= -2.02 K(o=-5.8,f=-2.9) USER MOD Set 2.1: A 26 CYS SG : rot 43:sc= -0.263! USER MOD Set 2.2: A 40 LYS NZ :NH3+ -135:sc= 0.00682 (180deg=-0.211) USER MOD Set 3.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 29 GLN : amide:sc= -3.13! K(o=-3.1!,f=-0.7) USER MOD Single : A 9 TYR OH : rot -76:sc= -0.4! USER MOD Single : A 21 ASN : amide:sc= -8.39! C(o=-8.4!,f=-10!) USER MOD Single : A 22 THR OG1 : rot -160:sc= -1.38 USER MOD Single : A 24 ASN : amide:sc= -0.362 K(o=-0.36,f=-2.2!) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 0.449 (180deg=0.439) USER MOD Single : A 28 ASN : amide:sc= -0.738 K(o=-0.74,f=-3!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -32:sc= -0.662 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= -0.567 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc=-0.00219 X(o=-0.0022,f=-0.17) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.501 12.157 1.177 1.00 0.00 N ATOM 2 CA GLY A 6 -7.334 10.880 0.431 1.00 0.00 C ATOM 3 C GLY A 6 -8.126 9.771 1.116 1.00 0.00 C ATOM 4 O GLY A 6 -9.308 9.904 1.363 1.00 0.00 O ATOM 0 HA2 GLY A 6 -7.676 11.002 -0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.279 10.611 0.386 1.00 0.00 H new ATOM 8 N ASN A 7 -7.489 8.672 1.422 1.00 0.00 N ATOM 9 CA ASN A 7 -8.222 7.567 2.084 1.00 0.00 C ATOM 10 C ASN A 7 -7.259 6.585 2.729 1.00 0.00 C ATOM 11 O ASN A 7 -6.068 6.793 2.766 1.00 0.00 O ATOM 12 CB ASN A 7 -9.032 6.801 1.055 1.00 0.00 C ATOM 13 CG ASN A 7 -10.512 7.176 1.161 1.00 0.00 C ATOM 14 OD1 ASN A 7 -10.861 8.139 1.813 1.00 0.00 O ATOM 15 ND2 ASN A 7 -11.402 6.448 0.542 1.00 0.00 N ATOM 0 H ASN A 7 -6.500 8.497 1.242 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.867 8.007 2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.664 7.023 0.053 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.909 5.729 1.209 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.391 6.688 0.606 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.108 5.639 -0.006 1.00 0.00 H new ATOM 22 N PHE A 8 -7.783 5.487 3.194 1.00 0.00 N ATOM 23 CA PHE A 8 -6.924 4.442 3.811 1.00 0.00 C ATOM 24 C PHE A 8 -6.736 3.335 2.783 1.00 0.00 C ATOM 25 O PHE A 8 -7.617 3.072 1.989 1.00 0.00 O ATOM 26 CB PHE A 8 -7.607 3.878 5.060 1.00 0.00 C ATOM 27 CG PHE A 8 -7.128 4.627 6.282 1.00 0.00 C ATOM 28 CD1 PHE A 8 -7.629 5.904 6.562 1.00 0.00 C ATOM 29 CD2 PHE A 8 -6.187 4.041 7.135 1.00 0.00 C ATOM 30 CE1 PHE A 8 -7.187 6.595 7.698 1.00 0.00 C ATOM 31 CE2 PHE A 8 -5.746 4.731 8.271 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.245 6.008 8.552 1.00 0.00 C ATOM 0 H PHE A 8 -8.779 5.268 3.172 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.962 4.862 4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.689 3.968 4.967 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.383 2.816 5.161 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.355 6.356 5.903 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.800 3.056 6.917 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.573 7.580 7.915 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.021 4.278 8.930 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.904 6.541 9.427 1.00 0.00 H new ATOM 42 N TYR A 9 -5.606 2.688 2.758 1.00 0.00 N ATOM 43 CA TYR A 9 -5.435 1.628 1.729 1.00 0.00 C ATOM 44 C TYR A 9 -4.722 0.401 2.270 1.00 0.00 C ATOM 45 O TYR A 9 -3.534 0.422 2.512 1.00 0.00 O ATOM 46 CB TYR A 9 -4.636 2.168 0.554 1.00 0.00 C ATOM 47 CG TYR A 9 -5.450 1.960 -0.684 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.866 0.670 -1.015 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.810 3.048 -1.483 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.646 0.464 -2.151 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.596 2.845 -2.620 1.00 0.00 C ATOM 52 CZ TYR A 9 -7.015 1.553 -2.956 1.00 0.00 C ATOM 53 OH TYR A 9 -7.795 1.358 -4.079 1.00 0.00 O ATOM 0 H TYR A 9 -4.816 2.840 3.385 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.436 1.332 1.416 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.417 3.227 0.694 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.679 1.653 0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.584 -0.166 -0.393 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.482 4.043 -1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.967 -0.534 -2.412 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.880 3.684 -3.238 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.246 0.979 -4.797 1.00 0.00 H new ATOM 63 N ALA A 10 -5.423 -0.692 2.391 1.00 0.00 N ATOM 64 CA ALA A 10 -4.762 -1.940 2.847 1.00 0.00 C ATOM 65 C ALA A 10 -4.068 -2.528 1.624 1.00 0.00 C ATOM 66 O ALA A 10 -4.555 -3.445 0.993 1.00 0.00 O ATOM 67 CB ALA A 10 -5.810 -2.923 3.370 1.00 0.00 C ATOM 0 H ALA A 10 -6.421 -0.772 2.194 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.054 -1.743 3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.318 -3.837 3.703 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.345 -2.474 4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.515 -3.160 2.574 1.00 0.00 H new ATOM 73 N VAL A 11 -2.957 -1.956 1.251 1.00 0.00 N ATOM 74 CA VAL A 11 -2.252 -2.419 0.027 1.00 0.00 C ATOM 75 C VAL A 11 -1.082 -3.342 0.356 1.00 0.00 C ATOM 76 O VAL A 11 -0.453 -3.232 1.391 1.00 0.00 O ATOM 77 CB VAL A 11 -1.727 -1.192 -0.709 1.00 0.00 C ATOM 78 CG1 VAL A 11 -1.191 -1.615 -2.066 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.864 -0.186 -0.897 1.00 0.00 C ATOM 0 H VAL A 11 -2.507 -1.185 1.744 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.954 -2.983 -0.586 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.928 -0.729 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.814 -0.741 -2.597 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.383 -2.333 -1.930 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.991 -2.075 -2.646 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.490 0.692 -1.423 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.663 -0.645 -1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.251 0.113 0.077 1.00 0.00 H new ATOM 89 N ARG A 12 -0.774 -4.245 -0.543 1.00 0.00 N ATOM 90 CA ARG A 12 0.365 -5.168 -0.307 1.00 0.00 C ATOM 91 C ARG A 12 0.665 -5.973 -1.577 1.00 0.00 C ATOM 92 O ARG A 12 1.067 -7.118 -1.512 1.00 0.00 O ATOM 93 CB ARG A 12 0.020 -6.123 0.836 1.00 0.00 C ATOM 94 CG ARG A 12 1.121 -6.067 1.899 1.00 0.00 C ATOM 95 CD ARG A 12 0.499 -5.753 3.260 1.00 0.00 C ATOM 96 NE ARG A 12 -0.368 -6.887 3.685 1.00 0.00 N ATOM 97 CZ ARG A 12 0.148 -8.071 3.864 1.00 0.00 C ATOM 98 NH1 ARG A 12 0.909 -8.305 4.899 1.00 0.00 N ATOM 99 NH2 ARG A 12 -0.098 -9.024 3.008 1.00 0.00 N ATOM 0 H ARG A 12 -1.265 -4.378 -1.427 1.00 0.00 H new ATOM 0 HA ARG A 12 1.246 -4.584 -0.042 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.939 -5.849 1.276 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.082 -7.140 0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.651 -7.019 1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.855 -5.305 1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.282 -5.584 3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.087 -4.836 3.201 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.366 -6.737 3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.101 -7.561 5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.311 -9.232 5.037 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.693 -8.843 2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.305 -9.951 3.147 1.00 0.00 H new ATOM 195 N GLY A 18 1.556 -1.915 2.636 1.00 0.00 N ATOM 196 CA GLY A 18 0.833 -2.020 3.932 1.00 0.00 C ATOM 197 C GLY A 18 -0.401 -1.120 3.898 1.00 0.00 C ATOM 198 O GLY A 18 -0.912 -0.790 2.844 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.538 -3.053 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.489 -1.726 4.752 1.00 0.00 H new ATOM 202 N ILE A 19 -0.892 -0.728 5.039 1.00 0.00 N ATOM 203 CA ILE A 19 -2.091 0.137 5.064 1.00 0.00 C ATOM 204 C ILE A 19 -1.693 1.604 4.900 1.00 0.00 C ATOM 205 O ILE A 19 -0.730 2.066 5.478 1.00 0.00 O ATOM 206 CB ILE A 19 -2.832 -0.045 6.382 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.155 -1.535 6.562 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.119 0.788 6.343 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.394 -1.717 7.441 1.00 0.00 C ATOM 0 H ILE A 19 -0.511 -0.972 5.953 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.743 -0.147 4.238 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.221 0.289 7.221 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.323 -1.996 5.589 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.304 -2.045 7.014 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.660 0.667 7.282 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.868 1.839 6.202 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.746 0.451 5.517 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.606 -2.780 7.556 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.213 -1.275 8.421 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.247 -1.226 6.973 1.00 0.00 H new ATOM 221 N TYR A 20 -2.441 2.342 4.126 1.00 0.00 N ATOM 222 CA TYR A 20 -2.124 3.786 3.933 1.00 0.00 C ATOM 223 C TYR A 20 -3.273 4.624 4.458 1.00 0.00 C ATOM 224 O TYR A 20 -4.250 4.111 4.970 1.00 0.00 O ATOM 225 CB TYR A 20 -1.973 4.099 2.455 1.00 0.00 C ATOM 226 CG TYR A 20 -0.968 3.159 1.837 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.271 2.961 2.458 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.269 2.486 0.647 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.208 2.089 1.891 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.332 1.614 0.080 1.00 0.00 C ATOM 231 CZ TYR A 20 0.907 1.417 0.701 1.00 0.00 C ATOM 232 OH TYR A 20 1.830 0.560 0.142 1.00 0.00 O ATOM 0 H TYR A 20 -3.259 2.007 3.618 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.198 4.009 4.462 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.935 4.000 1.952 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.649 5.131 2.323 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.504 3.481 3.375 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.224 2.639 0.166 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.163 1.935 2.372 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.565 1.093 -0.837 1.00 0.00 H new ATOM 0 HH TYR A 20 1.463 0.175 -0.681 1.00 0.00 H new ATOM 242 N ASN A 21 -3.155 5.911 4.340 1.00 0.00 N ATOM 243 CA ASN A 21 -4.206 6.807 4.832 1.00 0.00 C ATOM 244 C ASN A 21 -3.930 8.189 4.255 1.00 0.00 C ATOM 245 O ASN A 21 -3.636 9.129 4.966 1.00 0.00 O ATOM 246 CB ASN A 21 -4.064 6.819 6.326 1.00 0.00 C ATOM 247 CG ASN A 21 -4.828 8.000 6.928 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.781 8.481 6.348 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.447 8.491 8.075 1.00 0.00 N ATOM 0 H ASN A 21 -2.356 6.380 3.914 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.212 6.499 4.547 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.442 5.885 6.741 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.010 6.884 6.596 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.949 9.279 8.485 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.647 8.087 8.562 1.00 0.00 H new ATOM 256 N THR A 22 -3.977 8.309 2.959 1.00 0.00 N ATOM 257 CA THR A 22 -3.670 9.611 2.339 1.00 0.00 C ATOM 258 C THR A 22 -4.211 9.667 0.918 1.00 0.00 C ATOM 259 O THR A 22 -4.626 8.672 0.355 1.00 0.00 O ATOM 260 CB THR A 22 -2.151 9.780 2.293 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.570 9.139 3.420 1.00 0.00 O ATOM 262 CG2 THR A 22 -1.795 11.260 2.309 1.00 0.00 C ATOM 0 H THR A 22 -4.215 7.560 2.309 1.00 0.00 H new ATOM 0 HA THR A 22 -4.133 10.405 2.925 1.00 0.00 H new ATOM 0 HB THR A 22 -1.766 9.330 1.378 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.671 9.498 3.574 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.711 11.374 2.276 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.238 11.750 1.442 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.180 11.717 3.220 1.00 0.00 H new ATOM 270 N TRP A 23 -4.164 10.823 0.319 1.00 0.00 N ATOM 271 CA TRP A 23 -4.607 10.938 -1.090 1.00 0.00 C ATOM 272 C TRP A 23 -3.465 10.427 -1.952 1.00 0.00 C ATOM 273 O TRP A 23 -3.636 9.610 -2.835 1.00 0.00 O ATOM 274 CB TRP A 23 -4.891 12.395 -1.435 1.00 0.00 C ATOM 275 CG TRP A 23 -5.068 12.517 -2.912 1.00 0.00 C ATOM 276 CD1 TRP A 23 -4.491 13.455 -3.697 1.00 0.00 C ATOM 277 CD2 TRP A 23 -5.863 11.678 -3.791 1.00 0.00 C ATOM 278 NE1 TRP A 23 -4.882 13.240 -5.007 1.00 0.00 N ATOM 279 CE2 TRP A 23 -5.731 12.154 -5.115 1.00 0.00 C ATOM 280 CE3 TRP A 23 -6.677 10.559 -3.563 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -6.387 11.537 -6.181 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.342 9.934 -4.632 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.196 10.423 -5.939 1.00 0.00 C ATOM 0 H TRP A 23 -3.838 11.690 0.746 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.520 10.366 -1.256 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.788 12.737 -0.918 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.070 13.029 -1.100 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.834 14.242 -3.358 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.581 13.812 -5.796 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.794 10.175 -2.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.271 11.917 -7.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.968 9.074 -4.447 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.708 9.939 -6.757 1.00 0.00 H new ATOM 294 N ASN A 24 -2.288 10.917 -1.678 1.00 0.00 N ATOM 295 CA ASN A 24 -1.096 10.493 -2.442 1.00 0.00 C ATOM 296 C ASN A 24 -0.804 9.026 -2.142 1.00 0.00 C ATOM 297 O ASN A 24 -0.781 8.199 -3.028 1.00 0.00 O ATOM 298 CB ASN A 24 0.102 11.348 -2.040 1.00 0.00 C ATOM 299 CG ASN A 24 0.753 11.935 -3.295 1.00 0.00 C ATOM 300 OD1 ASN A 24 0.101 12.118 -4.302 1.00 0.00 O ATOM 301 ND2 ASN A 24 2.022 12.242 -3.275 1.00 0.00 N ATOM 0 H ASN A 24 -2.106 11.603 -0.945 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.282 10.618 -3.509 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.217 12.150 -1.374 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.825 10.745 -1.490 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.465 12.635 -4.105 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.571 12.088 -2.429 1.00 0.00 H new ATOM 308 N GLU A 25 -0.598 8.696 -0.896 1.00 0.00 N ATOM 309 CA GLU A 25 -0.325 7.281 -0.538 1.00 0.00 C ATOM 310 C GLU A 25 -1.302 6.393 -1.300 1.00 0.00 C ATOM 311 O GLU A 25 -0.983 5.299 -1.719 1.00 0.00 O ATOM 312 CB GLU A 25 -0.537 7.100 0.962 1.00 0.00 C ATOM 313 CG GLU A 25 0.528 7.883 1.730 1.00 0.00 C ATOM 314 CD GLU A 25 1.906 7.604 1.126 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.145 6.471 0.744 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.698 8.530 1.056 1.00 0.00 O ATOM 0 H GLU A 25 -0.608 9.348 -0.112 1.00 0.00 H new ATOM 0 HA GLU A 25 0.700 7.013 -0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.531 7.447 1.243 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.483 6.043 1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.310 8.950 1.687 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.516 7.597 2.782 1.00 0.00 H new ATOM 323 N CYS A 26 -2.494 6.873 -1.490 1.00 0.00 N ATOM 324 CA CYS A 26 -3.506 6.082 -2.225 1.00 0.00 C ATOM 325 C CYS A 26 -3.066 5.913 -3.671 1.00 0.00 C ATOM 326 O CYS A 26 -2.475 4.920 -4.049 1.00 0.00 O ATOM 327 CB CYS A 26 -4.843 6.819 -2.155 1.00 0.00 C ATOM 328 SG CYS A 26 -6.019 6.060 -3.300 1.00 0.00 S ATOM 0 H CYS A 26 -2.811 7.786 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.613 5.093 -1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.236 6.784 -1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.703 7.870 -2.406 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.928 4.766 -3.220 1.00 0.00 H new ATOM 334 N LYS A 27 -3.348 6.879 -4.469 1.00 0.00 N ATOM 335 CA LYS A 27 -2.968 6.829 -5.890 1.00 0.00 C ATOM 336 C LYS A 27 -1.462 6.583 -6.029 1.00 0.00 C ATOM 337 O LYS A 27 -1.027 5.794 -6.844 1.00 0.00 O ATOM 338 CB LYS A 27 -3.339 8.180 -6.460 1.00 0.00 C ATOM 339 CG LYS A 27 -4.660 8.075 -7.224 1.00 0.00 C ATOM 340 CD LYS A 27 -4.537 8.811 -8.560 1.00 0.00 C ATOM 341 CE LYS A 27 -5.564 8.255 -9.547 1.00 0.00 C ATOM 342 NZ LYS A 27 -4.969 8.211 -10.913 1.00 0.00 N ATOM 0 H LYS A 27 -3.841 7.728 -4.190 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.474 6.019 -6.416 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.430 8.911 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.551 8.533 -7.125 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.911 7.028 -7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.469 8.504 -6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.698 9.879 -8.415 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.530 8.692 -8.961 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.874 7.256 -9.241 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.458 8.879 -9.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.643 7.770 -11.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.757 9.178 -11.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.091 7.654 -10.892 1.00 0.00 H new ATOM 356 N ASN A 28 -0.663 7.249 -5.240 1.00 0.00 N ATOM 357 CA ASN A 28 0.812 7.050 -5.331 1.00 0.00 C ATOM 358 C ASN A 28 1.139 5.565 -5.176 1.00 0.00 C ATOM 359 O ASN A 28 1.855 4.993 -5.975 1.00 0.00 O ATOM 360 CB ASN A 28 1.513 7.835 -4.221 1.00 0.00 C ATOM 361 CG ASN A 28 3.022 7.601 -4.313 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.491 6.500 -4.105 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.809 8.596 -4.617 1.00 0.00 N ATOM 0 H ASN A 28 -0.968 7.922 -4.537 1.00 0.00 H new ATOM 0 HA ASN A 28 1.158 7.405 -6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 28 1.292 8.898 -4.316 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.143 7.518 -3.246 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.816 8.449 -4.680 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.417 9.521 -4.792 1.00 0.00 H new ATOM 370 N GLN A 29 0.626 4.933 -4.156 1.00 0.00 N ATOM 371 CA GLN A 29 0.917 3.489 -3.961 1.00 0.00 C ATOM 372 C GLN A 29 0.210 2.685 -5.049 1.00 0.00 C ATOM 373 O GLN A 29 0.607 1.586 -5.382 1.00 0.00 O ATOM 374 CB GLN A 29 0.418 3.053 -2.584 1.00 0.00 C ATOM 375 CG GLN A 29 1.170 3.833 -1.502 1.00 0.00 C ATOM 376 CD GLN A 29 2.665 3.502 -1.559 1.00 0.00 C ATOM 377 OE1 GLN A 29 3.468 4.183 -0.952 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.078 2.484 -2.265 1.00 0.00 N ATOM 0 H GLN A 29 0.020 5.355 -3.452 1.00 0.00 H new ATOM 0 HA GLN A 29 1.991 3.315 -4.023 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.654 3.233 -2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.573 1.982 -2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.021 4.903 -1.644 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.771 3.583 -0.519 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.406 1.911 -2.775 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.073 2.262 -2.306 1.00 0.00 H new ATOM 387 N VAL A 30 -0.839 3.225 -5.608 1.00 0.00 N ATOM 388 CA VAL A 30 -1.570 2.489 -6.672 1.00 0.00 C ATOM 389 C VAL A 30 -2.183 3.476 -7.669 1.00 0.00 C ATOM 390 O VAL A 30 -3.345 3.818 -7.585 1.00 0.00 O ATOM 391 CB VAL A 30 -2.673 1.656 -6.030 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.040 0.520 -5.233 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.489 2.537 -5.084 1.00 0.00 C ATOM 0 H VAL A 30 -1.219 4.142 -5.373 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.877 1.838 -7.205 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.324 1.249 -6.804 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.823 -0.081 -4.771 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.448 -0.107 -5.900 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.395 0.934 -4.458 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.279 1.943 -4.624 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.837 2.938 -4.308 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.934 3.359 -5.645 1.00 0.00 H new ATOM 403 N ASP A 31 -1.411 3.925 -8.618 1.00 0.00 N ATOM 404 CA ASP A 31 -1.945 4.875 -9.630 1.00 0.00 C ATOM 405 C ASP A 31 -1.678 4.304 -11.023 1.00 0.00 C ATOM 406 O ASP A 31 -0.570 4.346 -11.520 1.00 0.00 O ATOM 407 CB ASP A 31 -1.244 6.224 -9.474 1.00 0.00 C ATOM 408 CG ASP A 31 -1.470 7.074 -10.727 1.00 0.00 C ATOM 409 OD1 ASP A 31 -2.367 6.748 -11.486 1.00 0.00 O ATOM 410 OD2 ASP A 31 -0.743 8.037 -10.904 1.00 0.00 O ATOM 0 H ASP A 31 -0.430 3.673 -8.736 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.017 5.015 -9.491 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.628 6.744 -8.596 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.177 6.073 -9.314 1.00 0.00 H new ATOM 415 N GLY A 32 -2.681 3.756 -11.648 1.00 0.00 N ATOM 416 CA GLY A 32 -2.486 3.162 -12.998 1.00 0.00 C ATOM 417 C GLY A 32 -2.511 1.638 -12.871 1.00 0.00 C ATOM 418 O GLY A 32 -3.237 0.968 -13.575 1.00 0.00 O ATOM 0 H GLY A 32 -3.630 3.694 -11.281 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.271 3.498 -13.676 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.537 3.490 -13.422 1.00 0.00 H new ATOM 422 N TYR A 33 -1.723 1.112 -11.953 1.00 0.00 N ATOM 423 CA TYR A 33 -1.651 -0.367 -11.693 1.00 0.00 C ATOM 424 C TYR A 33 -2.569 -1.158 -12.630 1.00 0.00 C ATOM 425 O TYR A 33 -3.777 -1.112 -12.513 1.00 0.00 O ATOM 426 CB TYR A 33 -2.069 -0.625 -10.244 1.00 0.00 C ATOM 427 CG TYR A 33 -3.296 0.199 -9.923 1.00 0.00 C ATOM 428 CD1 TYR A 33 -3.194 1.591 -9.800 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.537 -0.428 -9.757 1.00 0.00 C ATOM 430 CE1 TYR A 33 -4.329 2.355 -9.513 1.00 0.00 C ATOM 431 CE2 TYR A 33 -5.675 0.339 -9.468 1.00 0.00 C ATOM 432 CZ TYR A 33 -5.570 1.730 -9.347 1.00 0.00 C ATOM 433 OH TYR A 33 -6.691 2.485 -9.062 1.00 0.00 O ATOM 0 H TYR A 33 -1.109 1.666 -11.356 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.629 -0.699 -11.873 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.280 -1.684 -10.097 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.255 -0.365 -9.567 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.237 2.075 -9.927 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.618 -1.501 -9.851 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.248 3.428 -9.419 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.633 -0.143 -9.339 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.470 1.896 -8.979 1.00 0.00 H new ATOM 443 N GLY A 34 -2.006 -1.889 -13.554 1.00 0.00 N ATOM 444 CA GLY A 34 -2.851 -2.684 -14.489 1.00 0.00 C ATOM 445 C GLY A 34 -3.812 -3.562 -13.685 1.00 0.00 C ATOM 446 O GLY A 34 -4.885 -3.902 -14.140 1.00 0.00 O ATOM 0 H GLY A 34 -1.000 -1.970 -13.701 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.412 -2.018 -15.145 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.222 -3.304 -15.127 1.00 0.00 H new ATOM 450 N GLY A 35 -3.435 -3.931 -12.490 1.00 0.00 N ATOM 451 CA GLY A 35 -4.325 -4.787 -11.658 1.00 0.00 C ATOM 452 C GLY A 35 -3.680 -5.016 -10.291 1.00 0.00 C ATOM 453 O GLY A 35 -3.472 -6.137 -9.872 1.00 0.00 O ATOM 0 H GLY A 35 -2.548 -3.676 -12.055 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.298 -4.310 -11.538 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.498 -5.742 -12.155 1.00 0.00 H new ATOM 457 N ALA A 36 -3.357 -3.963 -9.592 1.00 0.00 N ATOM 458 CA ALA A 36 -2.721 -4.122 -8.255 1.00 0.00 C ATOM 459 C ALA A 36 -3.722 -4.774 -7.288 1.00 0.00 C ATOM 460 O ALA A 36 -4.900 -4.866 -7.569 1.00 0.00 O ATOM 461 CB ALA A 36 -2.297 -2.744 -7.735 1.00 0.00 C ATOM 0 H ALA A 36 -3.506 -2.999 -9.890 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.841 -4.760 -8.332 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.830 -2.852 -6.756 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.585 -2.297 -8.429 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.174 -2.102 -7.650 1.00 0.00 H new ATOM 467 N ILE A 37 -3.259 -5.246 -6.158 1.00 0.00 N ATOM 468 CA ILE A 37 -4.182 -5.909 -5.182 1.00 0.00 C ATOM 469 C ILE A 37 -4.883 -4.860 -4.328 1.00 0.00 C ATOM 470 O ILE A 37 -6.081 -4.894 -4.139 1.00 0.00 O ATOM 471 CB ILE A 37 -3.378 -6.840 -4.267 1.00 0.00 C ATOM 472 CG1 ILE A 37 -4.326 -7.523 -3.270 1.00 0.00 C ATOM 473 CG2 ILE A 37 -2.316 -6.039 -3.508 1.00 0.00 C ATOM 474 CD1 ILE A 37 -4.674 -6.574 -2.115 1.00 0.00 C ATOM 0 H ILE A 37 -2.282 -5.202 -5.868 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.926 -6.482 -5.735 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.882 -7.598 -4.873 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -5.238 -7.832 -3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.859 -8.426 -2.877 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.749 -6.708 -2.860 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.640 -5.565 -4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.801 -5.273 -2.903 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.346 -7.077 -1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.761 -6.287 -1.593 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.162 -5.683 -2.511 1.00 0.00 H new ATOM 486 N TYR A 38 -4.110 -3.947 -3.821 1.00 0.00 N ATOM 487 CA TYR A 38 -4.611 -2.841 -2.949 1.00 0.00 C ATOM 488 C TYR A 38 -6.066 -3.023 -2.502 1.00 0.00 C ATOM 489 O TYR A 38 -6.988 -2.957 -3.292 1.00 0.00 O ATOM 490 CB TYR A 38 -4.494 -1.535 -3.712 1.00 0.00 C ATOM 491 CG TYR A 38 -5.313 -1.615 -4.976 1.00 0.00 C ATOM 492 CD1 TYR A 38 -4.806 -2.282 -6.089 1.00 0.00 C ATOM 493 CD2 TYR A 38 -6.571 -1.013 -5.038 1.00 0.00 C ATOM 494 CE1 TYR A 38 -5.557 -2.347 -7.268 1.00 0.00 C ATOM 495 CE2 TYR A 38 -7.325 -1.076 -6.209 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.819 -1.743 -7.328 1.00 0.00 C ATOM 497 OH TYR A 38 -7.564 -1.805 -8.487 1.00 0.00 O ATOM 0 H TYR A 38 -3.103 -3.918 -3.981 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.001 -2.844 -2.046 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.841 -0.708 -3.093 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.450 -1.336 -3.954 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.833 -2.749 -6.042 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.962 -0.496 -4.174 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.163 -2.863 -8.131 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -8.298 -0.610 -6.251 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.964 -1.815 -9.262 1.00 0.00 H new ATOM 507 N LYS A 39 -6.277 -3.194 -1.223 1.00 0.00 N ATOM 508 CA LYS A 39 -7.666 -3.322 -0.700 1.00 0.00 C ATOM 509 C LYS A 39 -8.068 -1.964 -0.126 1.00 0.00 C ATOM 510 O LYS A 39 -7.790 -1.650 1.017 1.00 0.00 O ATOM 511 CB LYS A 39 -7.722 -4.385 0.400 1.00 0.00 C ATOM 512 CG LYS A 39 -8.769 -5.439 0.037 1.00 0.00 C ATOM 513 CD LYS A 39 -8.131 -6.495 -0.866 1.00 0.00 C ATOM 514 CE LYS A 39 -9.212 -7.188 -1.693 1.00 0.00 C ATOM 515 NZ LYS A 39 -9.044 -6.826 -3.130 1.00 0.00 N ATOM 0 H LYS A 39 -5.543 -3.250 -0.517 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.345 -3.623 -1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.745 -4.853 0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.972 -3.923 1.355 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.161 -5.906 0.941 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.612 -4.971 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.399 -6.029 -1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.596 -7.228 -0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.144 -8.269 -1.568 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.200 -6.889 -1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.779 -7.297 -3.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.129 -5.795 -3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.106 -7.133 -3.458 1.00 0.00 H new ATOM 529 N LYS A 40 -8.687 -1.143 -0.926 1.00 0.00 N ATOM 530 CA LYS A 40 -9.077 0.214 -0.458 1.00 0.00 C ATOM 531 C LYS A 40 -9.807 0.142 0.879 1.00 0.00 C ATOM 532 O LYS A 40 -10.502 -0.810 1.175 1.00 0.00 O ATOM 533 CB LYS A 40 -9.986 0.868 -1.495 1.00 0.00 C ATOM 534 CG LYS A 40 -9.471 2.272 -1.786 1.00 0.00 C ATOM 535 CD LYS A 40 -10.568 3.289 -1.475 1.00 0.00 C ATOM 536 CE LYS A 40 -10.501 4.440 -2.481 1.00 0.00 C ATOM 537 NZ LYS A 40 -9.293 5.266 -2.207 1.00 0.00 N ATOM 0 H LYS A 40 -8.941 -1.356 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.171 0.806 -0.327 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -10.002 0.275 -2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -11.010 0.911 -1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.586 2.479 -1.184 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.171 2.352 -2.831 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.546 2.810 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.447 3.671 -0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.464 4.048 -3.497 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.399 5.054 -2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.547 6.274 -2.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.920 5.034 -1.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.567 5.068 -2.925 1.00 0.00 H new ATOM 551 N PHE A 41 -9.647 1.153 1.691 1.00 0.00 N ATOM 552 CA PHE A 41 -10.324 1.155 3.012 1.00 0.00 C ATOM 553 C PHE A 41 -10.435 2.578 3.559 1.00 0.00 C ATOM 554 O PHE A 41 -9.774 3.497 3.107 1.00 0.00 O ATOM 555 CB PHE A 41 -9.522 0.310 3.977 1.00 0.00 C ATOM 556 CG PHE A 41 -10.213 -1.020 4.132 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.476 -1.077 4.728 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.604 -2.190 3.666 1.00 0.00 C ATOM 559 CE1 PHE A 41 -12.131 -2.303 4.862 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.258 -3.420 3.804 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.523 -3.477 4.401 1.00 0.00 C ATOM 0 H PHE A 41 -9.076 1.975 1.493 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.328 0.747 2.896 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.507 0.169 3.605 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.441 0.810 4.942 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.946 -0.172 5.085 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.631 -2.144 3.200 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -13.107 -2.346 5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -9.787 -4.325 3.450 1.00 0.00 H new ATOM 0 HZ PHE A 41 -12.029 -4.425 4.506 1.00 0.00 H new ATOM 571 N ASN A 42 -11.268 2.754 4.543 1.00 0.00 N ATOM 572 CA ASN A 42 -11.446 4.092 5.156 1.00 0.00 C ATOM 573 C ASN A 42 -11.361 3.933 6.671 1.00 0.00 C ATOM 574 O ASN A 42 -12.005 4.639 7.423 1.00 0.00 O ATOM 575 CB ASN A 42 -12.820 4.617 4.771 1.00 0.00 C ATOM 576 CG ASN A 42 -12.687 6.002 4.135 1.00 0.00 C ATOM 577 OD1 ASN A 42 -12.450 6.978 4.820 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.831 6.132 2.844 1.00 0.00 N ATOM 0 H ASN A 42 -11.840 2.016 4.953 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.680 4.788 4.813 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.299 3.931 4.073 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.459 4.672 5.653 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -12.745 7.052 2.411 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -13.030 5.314 2.268 1.00 0.00 H new ATOM 585 N SER A 43 -10.580 2.992 7.118 1.00 0.00 N ATOM 586 CA SER A 43 -10.448 2.747 8.574 1.00 0.00 C ATOM 587 C SER A 43 -9.397 1.659 8.788 1.00 0.00 C ATOM 588 O SER A 43 -9.685 0.482 8.706 1.00 0.00 O ATOM 589 CB SER A 43 -11.797 2.285 9.132 1.00 0.00 C ATOM 590 OG SER A 43 -11.603 1.155 9.972 1.00 0.00 O ATOM 0 H SER A 43 -10.022 2.376 6.527 1.00 0.00 H new ATOM 0 HA SER A 43 -10.145 3.659 9.088 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.265 3.093 9.694 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.473 2.032 8.315 1.00 0.00 H new ATOM 0 HG SER A 43 -12.467 0.861 10.329 1.00 0.00 H new ATOM 596 N TYR A 44 -8.182 2.056 9.045 1.00 0.00 N ATOM 597 CA TYR A 44 -7.078 1.071 9.260 1.00 0.00 C ATOM 598 C TYR A 44 -7.603 -0.166 9.999 1.00 0.00 C ATOM 599 O TYR A 44 -7.098 -1.257 9.832 1.00 0.00 O ATOM 600 CB TYR A 44 -5.980 1.733 10.095 1.00 0.00 C ATOM 601 CG TYR A 44 -4.942 0.707 10.480 1.00 0.00 C ATOM 602 CD1 TYR A 44 -5.186 -0.169 11.545 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.735 0.636 9.777 1.00 0.00 C ATOM 604 CE1 TYR A 44 -4.222 -1.119 11.905 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.770 -0.313 10.137 1.00 0.00 C ATOM 606 CZ TYR A 44 -3.013 -1.190 11.201 1.00 0.00 C ATOM 607 OH TYR A 44 -2.063 -2.125 11.555 1.00 0.00 O ATOM 0 H TYR A 44 -7.901 3.034 9.117 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.681 0.760 8.294 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.515 2.539 9.528 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.411 2.181 10.990 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.117 -0.112 12.089 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.547 1.313 8.957 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.411 -1.796 12.725 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.838 -0.368 9.594 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.285 -2.040 10.965 1.00 0.00 H new ATOM 617 N GLU A 45 -8.608 -0.002 10.815 1.00 0.00 N ATOM 618 CA GLU A 45 -9.165 -1.163 11.572 1.00 0.00 C ATOM 619 C GLU A 45 -9.691 -2.226 10.600 1.00 0.00 C ATOM 620 O GLU A 45 -9.497 -3.411 10.796 1.00 0.00 O ATOM 621 CB GLU A 45 -10.310 -0.683 12.466 1.00 0.00 C ATOM 622 CG GLU A 45 -9.834 0.489 13.329 1.00 0.00 C ATOM 623 CD GLU A 45 -10.899 0.818 14.377 1.00 0.00 C ATOM 624 OE1 GLU A 45 -11.933 0.169 14.366 1.00 0.00 O ATOM 625 OE2 GLU A 45 -10.663 1.712 15.172 1.00 0.00 O ATOM 0 H GLU A 45 -9.071 0.890 10.992 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.375 -1.600 12.183 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.158 -0.376 11.854 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.655 -1.499 13.101 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.894 0.235 13.818 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.643 1.361 12.703 1.00 0.00 H new ATOM 632 N GLN A 46 -10.352 -1.822 9.550 1.00 0.00 N ATOM 633 CA GLN A 46 -10.873 -2.811 8.588 1.00 0.00 C ATOM 634 C GLN A 46 -9.732 -3.246 7.686 1.00 0.00 C ATOM 635 O GLN A 46 -9.435 -4.416 7.546 1.00 0.00 O ATOM 636 CB GLN A 46 -11.986 -2.179 7.757 1.00 0.00 C ATOM 637 CG GLN A 46 -13.104 -1.691 8.682 1.00 0.00 C ATOM 638 CD GLN A 46 -14.430 -2.320 8.253 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.530 -3.524 8.114 1.00 0.00 O ATOM 640 NE2 GLN A 46 -15.461 -1.550 8.034 1.00 0.00 N ATOM 0 H GLN A 46 -10.550 -0.847 9.324 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.279 -3.675 9.114 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.591 -1.346 7.176 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.380 -2.905 7.046 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.879 -1.959 9.714 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.175 -0.604 8.643 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.377 -0.540 8.151 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.350 -1.958 7.746 1.00 0.00 H new ATOM 649 N ALA A 47 -9.081 -2.299 7.091 1.00 0.00 N ATOM 650 CA ALA A 47 -7.940 -2.626 6.210 1.00 0.00 C ATOM 651 C ALA A 47 -6.978 -3.540 6.967 1.00 0.00 C ATOM 652 O ALA A 47 -6.530 -4.549 6.458 1.00 0.00 O ATOM 653 CB ALA A 47 -7.224 -1.332 5.817 1.00 0.00 C ATOM 0 H ALA A 47 -9.292 -1.305 7.177 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.291 -3.131 5.310 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.381 -1.566 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.918 -0.678 5.290 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.862 -0.830 6.714 1.00 0.00 H new ATOM 659 N LYS A 48 -6.665 -3.192 8.187 1.00 0.00 N ATOM 660 CA LYS A 48 -5.736 -4.041 8.990 1.00 0.00 C ATOM 661 C LYS A 48 -6.395 -5.391 9.268 1.00 0.00 C ATOM 662 O LYS A 48 -5.767 -6.425 9.163 1.00 0.00 O ATOM 663 CB LYS A 48 -5.379 -3.340 10.304 1.00 0.00 C ATOM 664 CG LYS A 48 -6.587 -3.328 11.233 1.00 0.00 C ATOM 665 CD LYS A 48 -6.677 -4.662 11.972 1.00 0.00 C ATOM 666 CE LYS A 48 -6.530 -4.419 13.474 1.00 0.00 C ATOM 667 NZ LYS A 48 -7.686 -5.031 14.190 1.00 0.00 N ATOM 0 H LYS A 48 -7.011 -2.358 8.662 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.816 -4.201 8.427 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.545 -3.852 10.784 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.053 -2.319 10.104 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.501 -2.510 11.948 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.498 -3.156 10.660 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.632 -5.143 11.762 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.896 -5.337 11.623 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.596 -4.850 13.834 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.487 -3.349 13.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.588 -4.867 15.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.571 -4.600 13.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.707 -6.054 14.004 1.00 0.00 H new ATOM 681 N SER A 49 -7.658 -5.402 9.602 1.00 0.00 N ATOM 682 CA SER A 49 -8.331 -6.698 9.856 1.00 0.00 C ATOM 683 C SER A 49 -8.276 -7.529 8.574 1.00 0.00 C ATOM 684 O SER A 49 -8.354 -8.742 8.598 1.00 0.00 O ATOM 685 CB SER A 49 -9.788 -6.456 10.246 1.00 0.00 C ATOM 686 OG SER A 49 -10.479 -7.698 10.275 1.00 0.00 O ATOM 0 H SER A 49 -8.244 -4.574 9.708 1.00 0.00 H new ATOM 0 HA SER A 49 -7.831 -7.225 10.669 1.00 0.00 H new ATOM 0 HB2 SER A 49 -9.840 -5.975 11.223 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.260 -5.781 9.533 1.00 0.00 H new ATOM 0 HG SER A 49 -11.414 -7.546 10.526 1.00 0.00 H new ATOM 692 N PHE A 50 -8.132 -6.875 7.452 1.00 0.00 N ATOM 693 CA PHE A 50 -8.057 -7.599 6.158 1.00 0.00 C ATOM 694 C PHE A 50 -6.668 -8.202 6.010 1.00 0.00 C ATOM 695 O PHE A 50 -6.509 -9.384 5.779 1.00 0.00 O ATOM 696 CB PHE A 50 -8.299 -6.613 5.016 1.00 0.00 C ATOM 697 CG PHE A 50 -9.525 -7.024 4.238 1.00 0.00 C ATOM 698 CD1 PHE A 50 -10.768 -7.101 4.879 1.00 0.00 C ATOM 699 CD2 PHE A 50 -9.421 -7.326 2.875 1.00 0.00 C ATOM 700 CE1 PHE A 50 -11.906 -7.479 4.157 1.00 0.00 C ATOM 701 CE2 PHE A 50 -10.559 -7.705 2.152 1.00 0.00 C ATOM 702 CZ PHE A 50 -11.802 -7.781 2.794 1.00 0.00 C ATOM 0 H PHE A 50 -8.063 -5.860 7.380 1.00 0.00 H new ATOM 0 HA PHE A 50 -8.810 -8.387 6.129 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.430 -5.607 5.414 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.431 -6.585 4.357 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -10.848 -6.869 5.931 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -8.463 -7.267 2.381 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -12.864 -7.538 4.651 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -10.478 -7.938 1.101 1.00 0.00 H new ATOM 0 HZ PHE A 50 -12.680 -8.073 2.237 1.00 0.00 H new ATOM 712 N LEU A 51 -5.661 -7.384 6.131 1.00 0.00 N ATOM 713 CA LEU A 51 -4.278 -7.876 5.988 1.00 0.00 C ATOM 714 C LEU A 51 -4.129 -9.214 6.713 1.00 0.00 C ATOM 715 O LEU A 51 -3.322 -10.045 6.344 1.00 0.00 O ATOM 716 CB LEU A 51 -3.304 -6.864 6.593 1.00 0.00 C ATOM 717 CG LEU A 51 -3.767 -5.430 6.320 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.625 -4.462 6.635 1.00 0.00 C ATOM 719 CD2 LEU A 51 -4.164 -5.280 4.852 1.00 0.00 C ATOM 0 H LEU A 51 -5.746 -6.386 6.325 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.055 -8.008 4.929 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.225 -7.027 7.668 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.309 -7.015 6.174 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.628 -5.206 6.949 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.951 -3.440 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.343 -4.561 7.683 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.767 -4.694 6.005 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.492 -4.257 4.666 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.307 -5.507 4.218 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.977 -5.969 4.623 1.00 0.00 H new ATOM 731 N GLY A 52 -4.895 -9.425 7.746 1.00 0.00 N ATOM 732 CA GLY A 52 -4.790 -10.704 8.500 1.00 0.00 C ATOM 733 C GLY A 52 -3.786 -10.533 9.640 1.00 0.00 C ATOM 734 O GLY A 52 -3.145 -11.473 10.064 1.00 0.00 O ATOM 0 H GLY A 52 -5.589 -8.767 8.101 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.765 -10.987 8.897 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.471 -11.507 7.835 1.00 0.00 H new