USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 305 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 15 ASN : amide:sc= -0.878 X(o=-0.88,f=-0.95) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0392 X(o=-0.039,f=0.12) USER MOD Single : A 21 LYS NZ :NH3+ -132:sc= -3.07! (180deg=-5.92!) USER MOD Single : A 23 HIS : no HD1:sc= -3.03! K(o=-3!,f=-3.6) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0264) USER MOD Single : B 12 THR OG1 : rot 47:sc= 0.069 USER MOD Single : B 15 ASN : amide:sc= -0.398 K(o=-0.4,f=-7.2!) USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 GLN : amide:sc= -0.363 K(o=-0.36,f=-3.1!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS : no HD1:sc= -0.0285 X(o=-0.028,f=-0.15) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 20.314 -1.775 -19.010 1.00 0.00 N ATOM 16 CA ALA A 13 19.608 -0.715 -19.710 1.00 0.00 C ATOM 17 C ALA A 13 19.420 -1.115 -21.176 1.00 0.00 C ATOM 18 O ALA A 13 20.044 -2.064 -21.648 1.00 0.00 O ATOM 19 CB ALA A 13 20.378 0.598 -19.559 1.00 0.00 C ATOM 0 HA ALA A 13 18.618 -0.564 -19.279 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.848 1.393 -20.084 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.459 0.853 -18.502 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.376 0.485 -19.983 1.00 0.00 H new ATOM 25 N LEU A 14 18.558 -0.370 -21.853 1.00 0.00 N ATOM 26 CA LEU A 14 18.281 -0.636 -23.254 1.00 0.00 C ATOM 27 C LEU A 14 18.069 0.690 -23.988 1.00 0.00 C ATOM 28 O LEU A 14 16.958 0.996 -24.416 1.00 0.00 O ATOM 29 CB LEU A 14 17.109 -1.609 -23.393 1.00 0.00 C ATOM 30 CG LEU A 14 17.200 -2.610 -24.547 1.00 0.00 C ATOM 31 CD1 LEU A 14 16.412 -3.883 -24.234 1.00 0.00 C ATOM 32 CD2 LEU A 14 16.757 -1.969 -25.864 1.00 0.00 C ATOM 0 H LEU A 14 18.043 0.417 -21.458 1.00 0.00 H new ATOM 0 HA LEU A 14 19.132 -1.129 -23.724 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.013 -2.167 -22.461 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.194 -1.029 -23.513 1.00 0.00 H new ATOM 0 HG LEU A 14 18.244 -2.901 -24.665 1.00 0.00 H new ATOM 0 HD11 LEU A 14 16.494 -4.577 -25.071 1.00 0.00 H new ATOM 0 HD12 LEU A 14 16.816 -4.349 -23.335 1.00 0.00 H new ATOM 0 HD13 LEU A 14 15.364 -3.632 -24.072 1.00 0.00 H new ATOM 0 HD21 LEU A 14 16.831 -2.701 -26.668 1.00 0.00 H new ATOM 0 HD22 LEU A 14 15.725 -1.631 -25.775 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.399 -1.117 -26.088 1.00 0.00 H new ATOM 43 N ASN A 15 19.153 1.442 -24.110 1.00 0.00 N ATOM 44 CA ASN A 15 19.100 2.728 -24.783 1.00 0.00 C ATOM 45 C ASN A 15 19.816 2.623 -26.131 1.00 0.00 C ATOM 46 O ASN A 15 20.985 2.247 -26.190 1.00 0.00 O ATOM 47 CB ASN A 15 19.800 3.811 -23.960 1.00 0.00 C ATOM 48 CG ASN A 15 21.264 3.447 -23.708 1.00 0.00 C ATOM 49 OD1 ASN A 15 22.162 3.833 -24.439 1.00 0.00 O ATOM 50 ND2 ASN A 15 21.456 2.684 -22.636 1.00 0.00 N ATOM 0 H ASN A 15 20.074 1.185 -23.754 1.00 0.00 H new ATOM 0 HA ASN A 15 18.052 2.996 -24.914 1.00 0.00 H new ATOM 0 HB2 ASN A 15 19.744 4.765 -24.485 1.00 0.00 H new ATOM 0 HB3 ASN A 15 19.284 3.940 -23.008 1.00 0.00 H new ATOM 0 HD21 ASN A 15 22.399 2.387 -22.383 1.00 0.00 H new ATOM 0 HD22 ASN A 15 20.661 2.396 -22.066 1.00 0.00 H new ATOM 56 N THR A 16 19.084 2.960 -27.183 1.00 0.00 N ATOM 57 CA THR A 16 19.633 2.908 -28.526 1.00 0.00 C ATOM 58 C THR A 16 19.307 4.196 -29.287 1.00 0.00 C ATOM 59 O THR A 16 18.249 4.789 -29.085 1.00 0.00 O ATOM 60 CB THR A 16 19.098 1.647 -29.208 1.00 0.00 C ATOM 61 OG1 THR A 16 17.690 1.709 -28.995 1.00 0.00 O ATOM 62 CG2 THR A 16 19.527 0.366 -28.491 1.00 0.00 C ATOM 0 H THR A 16 18.114 3.271 -27.131 1.00 0.00 H new ATOM 0 HA THR A 16 20.721 2.847 -28.506 1.00 0.00 H new ATOM 0 HB THR A 16 19.445 1.618 -30.241 1.00 0.00 H new ATOM 0 HG1 THR A 16 17.262 0.929 -29.407 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.121 -0.498 -29.016 1.00 0.00 H new ATOM 0 HG22 THR A 16 20.615 0.304 -28.477 1.00 0.00 H new ATOM 0 HG23 THR A 16 19.151 0.379 -27.468 1.00 0.00 H new ATOM 84 N ALA A 18 19.183 7.675 -29.734 1.00 0.00 N ATOM 85 CA ALA A 18 19.230 8.877 -28.919 1.00 0.00 C ATOM 86 C ALA A 18 18.155 8.795 -27.833 1.00 0.00 C ATOM 87 O ALA A 18 17.656 9.818 -27.370 1.00 0.00 O ATOM 88 CB ALA A 18 19.061 10.107 -29.814 1.00 0.00 C ATOM 0 HA ALA A 18 20.196 8.965 -28.421 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.096 11.009 -29.203 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.865 10.135 -30.549 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.101 10.054 -30.328 1.00 0.00 H new ATOM 94 N VAL A 19 17.830 7.565 -27.459 1.00 0.00 N ATOM 95 CA VAL A 19 16.824 7.336 -26.436 1.00 0.00 C ATOM 96 C VAL A 19 17.508 6.878 -25.147 1.00 0.00 C ATOM 97 O VAL A 19 18.702 6.581 -25.146 1.00 0.00 O ATOM 98 CB VAL A 19 15.779 6.341 -26.945 1.00 0.00 C ATOM 99 CG1 VAL A 19 16.283 4.902 -26.815 1.00 0.00 C ATOM 100 CG2 VAL A 19 14.447 6.524 -26.214 1.00 0.00 C ATOM 0 H VAL A 19 18.246 6.718 -27.846 1.00 0.00 H new ATOM 0 HA VAL A 19 16.291 8.260 -26.210 1.00 0.00 H new ATOM 0 HB VAL A 19 15.611 6.542 -28.003 1.00 0.00 H new ATOM 0 HG11 VAL A 19 15.521 4.215 -27.184 1.00 0.00 H new ATOM 0 HG12 VAL A 19 17.194 4.781 -27.401 1.00 0.00 H new ATOM 0 HG13 VAL A 19 16.493 4.683 -25.768 1.00 0.00 H new ATOM 0 HG21 VAL A 19 13.721 5.805 -26.594 1.00 0.00 H new ATOM 0 HG22 VAL A 19 14.593 6.362 -25.146 1.00 0.00 H new ATOM 0 HG23 VAL A 19 14.077 7.536 -26.380 1.00 0.00 H new ATOM 110 N GLN A 20 16.723 6.835 -24.081 1.00 0.00 N ATOM 111 CA GLN A 20 17.239 6.417 -22.788 1.00 0.00 C ATOM 112 C GLN A 20 16.137 5.737 -21.972 1.00 0.00 C ATOM 113 O GLN A 20 15.632 6.309 -21.007 1.00 0.00 O ATOM 114 CB GLN A 20 17.833 7.604 -22.026 1.00 0.00 C ATOM 115 CG GLN A 20 17.072 8.894 -22.341 1.00 0.00 C ATOM 116 CD GLN A 20 16.760 9.672 -21.061 1.00 0.00 C ATOM 117 OE1 GLN A 20 16.283 9.131 -20.076 1.00 0.00 O ATOM 118 NE2 GLN A 20 17.054 10.967 -21.130 1.00 0.00 N ATOM 0 H GLN A 20 15.734 7.083 -24.086 1.00 0.00 H new ATOM 0 HA GLN A 20 18.039 5.696 -22.953 1.00 0.00 H new ATOM 0 HB2 GLN A 20 17.796 7.408 -20.954 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.883 7.723 -22.292 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.664 9.515 -23.013 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.144 8.656 -22.861 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.451 11.355 -21.986 1.00 0.00 H new ATOM 0 HE22 GLN A 20 16.882 11.572 -20.327 1.00 0.00 H new ATOM 125 N LYS A 21 15.799 4.525 -22.389 1.00 0.00 N ATOM 126 CA LYS A 21 14.768 3.762 -21.708 1.00 0.00 C ATOM 127 C LYS A 21 15.299 2.362 -21.396 1.00 0.00 C ATOM 128 O LYS A 21 16.033 1.779 -22.193 1.00 0.00 O ATOM 129 CB LYS A 21 13.474 3.760 -22.526 1.00 0.00 C ATOM 130 CG LYS A 21 13.231 5.128 -23.169 1.00 0.00 C ATOM 131 CD LYS A 21 12.777 6.151 -22.127 1.00 0.00 C ATOM 132 CE LYS A 21 13.493 7.489 -22.322 1.00 0.00 C ATOM 133 NZ LYS A 21 12.806 8.298 -23.352 1.00 0.00 N ATOM 0 H LYS A 21 16.221 4.054 -23.189 1.00 0.00 H new ATOM 0 HA LYS A 21 14.516 4.228 -20.756 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.530 2.995 -23.300 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.633 3.502 -21.883 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.145 5.475 -23.650 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.475 5.038 -23.949 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.699 6.297 -22.201 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.978 5.769 -21.126 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.519 8.035 -21.379 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.528 7.315 -22.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.506 8.667 -24.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.117 7.705 -23.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.312 9.092 -22.897 1.00 0.00 H new ATOM 142 N TRP A 22 14.907 1.859 -20.234 1.00 0.00 N ATOM 143 CA TRP A 22 15.334 0.539 -19.806 1.00 0.00 C ATOM 144 C TRP A 22 14.127 -0.399 -19.890 1.00 0.00 C ATOM 145 O TRP A 22 12.984 0.050 -19.842 1.00 0.00 O ATOM 146 CB TRP A 22 15.956 0.589 -18.410 1.00 0.00 C ATOM 147 CG TRP A 22 15.268 1.568 -17.457 1.00 0.00 C ATOM 148 CD1 TRP A 22 13.956 1.799 -17.317 1.00 0.00 C ATOM 149 CD2 TRP A 22 15.915 2.444 -16.510 1.00 0.00 C ATOM 150 NE1 TRP A 22 13.710 2.756 -16.354 1.00 0.00 N ATOM 151 CE2 TRP A 22 14.939 3.161 -15.846 1.00 0.00 C ATOM 152 CE3 TRP A 22 17.279 2.626 -16.222 1.00 0.00 C ATOM 153 CZ2 TRP A 22 15.223 4.107 -14.855 1.00 0.00 C ATOM 154 CZ3 TRP A 22 17.547 3.575 -15.229 1.00 0.00 C ATOM 155 CH2 TRP A 22 16.576 4.304 -14.552 1.00 0.00 C ATOM 0 H TRP A 22 14.297 2.344 -19.575 1.00 0.00 H new ATOM 0 HA TRP A 22 16.118 0.157 -20.460 1.00 0.00 H new ATOM 0 HB2 TRP A 22 15.925 -0.409 -17.974 1.00 0.00 H new ATOM 0 HB3 TRP A 22 17.007 0.864 -18.501 1.00 0.00 H new ATOM 0 HD1 TRP A 22 13.187 1.299 -17.887 1.00 0.00 H new ATOM 0 HE1 TRP A 22 12.795 3.103 -16.067 1.00 0.00 H new ATOM 0 HE3 TRP A 22 18.059 2.076 -16.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 14.441 4.656 -14.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 18.580 3.753 -14.971 1.00 0.00 H new ATOM 0 HH2 TRP A 22 16.864 5.019 -13.796 1.00 0.00 H new ATOM 165 N HIS A 23 14.424 -1.684 -20.013 1.00 0.00 N ATOM 166 CA HIS A 23 13.379 -2.688 -20.102 1.00 0.00 C ATOM 167 C HIS A 23 13.650 -3.804 -19.091 1.00 0.00 C ATOM 168 O HIS A 23 14.589 -4.582 -19.255 1.00 0.00 O ATOM 169 CB HIS A 23 13.246 -3.207 -21.536 1.00 0.00 C ATOM 170 CG HIS A 23 12.846 -4.661 -21.628 1.00 0.00 C ATOM 171 ND1 HIS A 23 11.572 -5.067 -21.986 1.00 0.00 N ATOM 172 CD2 HIS A 23 13.565 -5.798 -21.407 1.00 0.00 C ATOM 173 CE1 HIS A 23 11.538 -6.391 -21.977 1.00 0.00 C ATOM 174 NE2 HIS A 23 12.774 -6.843 -21.617 1.00 0.00 N ATOM 0 H HIS A 23 15.374 -2.053 -20.053 1.00 0.00 H new ATOM 0 HA HIS A 23 12.418 -2.241 -19.847 1.00 0.00 H new ATOM 0 HB2 HIS A 23 12.507 -2.603 -22.063 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.197 -3.069 -22.051 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.603 -5.841 -21.111 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.682 -7.005 -22.213 1.00 0.00 H new ATOM 0 HE2 HIS A 23 13.045 -7.822 -21.525 1.00 0.00 H new ATOM 181 N PHE A 24 12.810 -3.847 -18.066 1.00 0.00 N ATOM 182 CA PHE A 24 12.947 -4.854 -17.028 1.00 0.00 C ATOM 183 C PHE A 24 11.722 -5.769 -16.987 1.00 0.00 C ATOM 184 O PHE A 24 10.587 -5.297 -17.062 1.00 0.00 O ATOM 185 CB PHE A 24 13.060 -4.111 -15.696 1.00 0.00 C ATOM 186 CG PHE A 24 13.179 -5.029 -14.479 1.00 0.00 C ATOM 187 CD1 PHE A 24 12.059 -5.462 -13.841 1.00 0.00 C ATOM 188 CD2 PHE A 24 14.406 -5.414 -14.035 1.00 0.00 C ATOM 189 CE1 PHE A 24 12.171 -6.316 -12.711 1.00 0.00 C ATOM 190 CE2 PHE A 24 14.517 -6.268 -12.905 1.00 0.00 C ATOM 191 CZ PHE A 24 13.397 -6.700 -12.267 1.00 0.00 C ATOM 0 H PHE A 24 12.032 -3.200 -17.933 1.00 0.00 H new ATOM 0 HA PHE A 24 13.823 -5.473 -17.223 1.00 0.00 H new ATOM 0 HB2 PHE A 24 13.930 -3.456 -15.730 1.00 0.00 H new ATOM 0 HB3 PHE A 24 12.185 -3.473 -15.573 1.00 0.00 H new ATOM 0 HD1 PHE A 24 11.085 -5.157 -14.193 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.296 -5.070 -14.542 1.00 0.00 H new ATOM 0 HE1 PHE A 24 11.281 -6.660 -12.204 1.00 0.00 H new ATOM 0 HE2 PHE A 24 15.491 -6.574 -12.553 1.00 0.00 H new ATOM 0 HZ PHE A 24 13.481 -7.348 -11.407 1.00 0.00 H new ATOM 200 N VAL A 25 11.990 -7.060 -16.866 1.00 0.00 N ATOM 201 CA VAL A 25 10.923 -8.045 -16.813 1.00 0.00 C ATOM 202 C VAL A 25 11.011 -8.815 -15.494 1.00 0.00 C ATOM 203 O VAL A 25 12.105 -9.107 -15.013 1.00 0.00 O ATOM 204 CB VAL A 25 10.988 -8.955 -18.042 1.00 0.00 C ATOM 205 CG1 VAL A 25 9.683 -9.733 -18.218 1.00 0.00 C ATOM 206 CG2 VAL A 25 11.322 -8.151 -19.300 1.00 0.00 C ATOM 0 H VAL A 25 12.931 -7.448 -16.803 1.00 0.00 H new ATOM 0 HA VAL A 25 9.950 -7.555 -16.840 1.00 0.00 H new ATOM 0 HB VAL A 25 11.789 -9.678 -17.883 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.756 -10.372 -19.098 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.505 -10.349 -17.337 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.857 -9.034 -18.345 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.362 -8.820 -20.159 1.00 0.00 H new ATOM 0 HG22 VAL A 25 10.553 -7.396 -19.464 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.289 -7.663 -19.174 1.00 0.00 H new ATOM 216 N LEU A 26 9.844 -9.124 -14.947 1.00 0.00 N ATOM 217 CA LEU A 26 9.775 -9.854 -13.693 1.00 0.00 C ATOM 218 C LEU A 26 8.833 -11.049 -13.855 1.00 0.00 C ATOM 219 O LEU A 26 7.709 -11.030 -13.356 1.00 0.00 O ATOM 220 CB LEU A 26 9.389 -8.917 -12.547 1.00 0.00 C ATOM 221 CG LEU A 26 10.325 -8.915 -11.337 1.00 0.00 C ATOM 222 CD1 LEU A 26 9.986 -7.768 -10.383 1.00 0.00 C ATOM 223 CD2 LEU A 26 10.313 -10.271 -10.631 1.00 0.00 C ATOM 0 H LEU A 26 8.939 -8.882 -15.350 1.00 0.00 H new ATOM 0 HA LEU A 26 10.755 -10.253 -13.430 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.332 -7.901 -12.938 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.389 -9.185 -12.207 1.00 0.00 H new ATOM 0 HG LEU A 26 11.342 -8.748 -11.693 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.666 -7.790 -9.532 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.089 -6.817 -10.906 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.960 -7.879 -10.031 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.987 -10.241 -9.775 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.302 -10.495 -10.290 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.641 -11.045 -11.325 1.00 0.00 H new ATOM 248 N GLY A 28 6.245 -12.919 -15.385 1.00 0.00 N ATOM 249 CA GLY A 28 5.119 -12.682 -16.272 1.00 0.00 C ATOM 250 C GLY A 28 4.799 -11.188 -16.364 1.00 0.00 C ATOM 251 O GLY A 28 4.341 -10.710 -17.400 1.00 0.00 O ATOM 0 HA2 GLY A 28 5.345 -13.071 -17.265 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.245 -13.223 -15.909 1.00 0.00 H new ATOM 255 N TYR A 29 5.054 -10.492 -15.265 1.00 0.00 N ATOM 256 CA TYR A 29 4.799 -9.063 -15.209 1.00 0.00 C ATOM 257 C TYR A 29 5.960 -8.274 -15.817 1.00 0.00 C ATOM 258 O TYR A 29 7.094 -8.372 -15.348 1.00 0.00 O ATOM 259 CB TYR A 29 4.682 -8.713 -13.725 1.00 0.00 C ATOM 260 CG TYR A 29 3.303 -8.996 -13.125 1.00 0.00 C ATOM 261 CD1 TYR A 29 2.743 -10.252 -13.244 1.00 0.00 C ATOM 262 CD2 TYR A 29 2.619 -7.995 -12.465 1.00 0.00 C ATOM 263 CE1 TYR A 29 1.445 -10.518 -12.680 1.00 0.00 C ATOM 264 CE2 TYR A 29 1.321 -8.261 -11.901 1.00 0.00 C ATOM 265 CZ TYR A 29 0.798 -9.510 -12.037 1.00 0.00 C ATOM 266 OH TYR A 29 -0.427 -9.761 -11.504 1.00 0.00 O ATOM 0 H TYR A 29 5.434 -10.892 -14.407 1.00 0.00 H new ATOM 0 HA TYR A 29 3.899 -8.812 -15.770 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.431 -9.277 -13.169 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.915 -7.656 -13.592 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.278 -11.035 -13.760 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.057 -7.012 -12.372 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.996 -11.496 -12.766 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.775 -7.487 -11.382 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.769 -8.949 -11.074 1.00 0.00 H new ATOM 275 N LYS A 30 5.640 -7.510 -16.851 1.00 0.00 N ATOM 276 CA LYS A 30 6.642 -6.705 -17.527 1.00 0.00 C ATOM 277 C LYS A 30 6.251 -5.229 -17.436 1.00 0.00 C ATOM 278 O LYS A 30 5.092 -4.876 -17.646 1.00 0.00 O ATOM 279 CB LYS A 30 6.848 -7.200 -18.960 1.00 0.00 C ATOM 280 CG LYS A 30 7.472 -6.108 -19.832 1.00 0.00 C ATOM 281 CD LYS A 30 6.438 -5.516 -20.792 1.00 0.00 C ATOM 282 CE LYS A 30 6.027 -6.538 -21.853 1.00 0.00 C ATOM 283 NZ LYS A 30 7.086 -6.680 -22.876 1.00 0.00 N ATOM 0 H LYS A 30 4.699 -7.432 -17.237 1.00 0.00 H new ATOM 0 HA LYS A 30 7.610 -6.809 -17.036 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.492 -8.080 -18.956 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.892 -7.507 -19.384 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.879 -5.320 -19.198 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.305 -6.522 -20.400 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.560 -5.194 -20.233 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.850 -4.630 -21.275 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.837 -7.503 -21.382 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.096 -6.225 -22.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.743 -7.286 -23.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.332 -5.743 -23.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.929 -7.112 -22.446 1.00 0.00 H new ATOM 292 N CYS A 31 7.241 -4.406 -17.122 1.00 0.00 N ATOM 293 CA CYS A 31 7.015 -2.975 -17.001 1.00 0.00 C ATOM 294 C CYS A 31 8.039 -2.251 -17.876 1.00 0.00 C ATOM 295 O CYS A 31 9.242 -2.471 -17.741 1.00 0.00 O ATOM 296 CB CYS A 31 7.082 -2.514 -15.544 1.00 0.00 C ATOM 297 SG CYS A 31 5.849 -1.242 -15.085 1.00 0.00 S ATOM 0 H CYS A 31 8.201 -4.702 -16.948 1.00 0.00 H new ATOM 0 HA CYS A 31 6.009 -2.733 -17.345 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.948 -3.381 -14.897 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.079 -2.121 -15.347 1.00 0.00 H new ATOM 301 N GLU A 32 7.526 -1.403 -18.755 1.00 0.00 N ATOM 302 CA GLU A 32 8.381 -0.645 -19.652 1.00 0.00 C ATOM 303 C GLU A 32 8.059 0.848 -19.558 1.00 0.00 C ATOM 304 O GLU A 32 6.893 1.238 -19.591 1.00 0.00 O ATOM 305 CB GLU A 32 8.246 -1.146 -21.092 1.00 0.00 C ATOM 306 CG GLU A 32 9.377 -2.113 -21.444 1.00 0.00 C ATOM 307 CD GLU A 32 9.202 -2.671 -22.858 1.00 0.00 C ATOM 308 OE1 GLU A 32 10.179 -2.754 -23.618 1.00 0.00 O ATOM 309 OE2 GLU A 32 7.999 -3.026 -23.158 1.00 0.00 O ATOM 0 H GLU A 32 6.528 -1.224 -18.865 1.00 0.00 H new ATOM 0 HA GLU A 32 9.417 -0.793 -19.346 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.285 -1.644 -21.219 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.260 -0.299 -21.778 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.336 -1.600 -21.368 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.396 -2.933 -20.726 1.00 0.00 H new ATOM 315 N ILE A 33 9.113 1.643 -19.443 1.00 0.00 N ATOM 316 CA ILE A 33 8.957 3.083 -19.343 1.00 0.00 C ATOM 317 C ILE A 33 9.815 3.760 -20.414 1.00 0.00 C ATOM 318 O ILE A 33 10.780 4.453 -20.095 1.00 0.00 O ATOM 319 CB ILE A 33 9.261 3.559 -17.921 1.00 0.00 C ATOM 320 CG1 ILE A 33 8.281 2.948 -16.918 1.00 0.00 C ATOM 321 CG2 ILE A 33 9.281 5.087 -17.847 1.00 0.00 C ATOM 322 CD1 ILE A 33 8.789 3.113 -15.484 1.00 0.00 C ATOM 0 H ILE A 33 10.079 1.316 -19.417 1.00 0.00 H new ATOM 0 HA ILE A 33 7.922 3.367 -19.535 1.00 0.00 H new ATOM 0 HB ILE A 33 10.258 3.211 -17.649 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.306 3.426 -17.019 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.142 1.890 -17.139 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.499 5.399 -16.826 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.049 5.474 -18.517 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.309 5.479 -18.146 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.073 2.670 -14.791 1.00 0.00 H new ATOM 0 HD12 ILE A 33 9.752 2.614 -15.379 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.904 4.173 -15.258 1.00 0.00 H new ATOM 333 N LEU A 34 9.433 3.534 -21.662 1.00 0.00 N ATOM 334 CA LEU A 34 10.155 4.114 -22.783 1.00 0.00 C ATOM 335 C LEU A 34 9.358 5.294 -23.342 1.00 0.00 C ATOM 336 O LEU A 34 8.133 5.323 -23.243 1.00 0.00 O ATOM 337 CB LEU A 34 10.477 3.041 -23.825 1.00 0.00 C ATOM 338 CG LEU A 34 10.688 3.537 -25.257 1.00 0.00 C ATOM 339 CD1 LEU A 34 11.816 2.766 -25.945 1.00 0.00 C ATOM 340 CD2 LEU A 34 9.383 3.479 -26.054 1.00 0.00 C ATOM 0 H LEU A 34 8.633 2.957 -21.922 1.00 0.00 H new ATOM 0 HA LEU A 34 11.117 4.506 -22.454 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.377 2.514 -23.508 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.666 2.313 -23.830 1.00 0.00 H new ATOM 0 HG LEU A 34 10.994 4.582 -25.215 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.944 3.139 -26.961 1.00 0.00 H new ATOM 0 HD12 LEU A 34 12.743 2.903 -25.388 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.565 1.706 -25.977 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.560 3.837 -27.068 1.00 0.00 H new ATOM 0 HD22 LEU A 34 9.024 2.451 -26.089 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.634 4.108 -25.573 1.00 0.00 H new ATOM 351 N ALA A 35 10.088 6.239 -23.918 1.00 0.00 N ATOM 352 CA ALA A 35 9.465 7.419 -24.492 1.00 0.00 C ATOM 353 C ALA A 35 10.074 7.693 -25.869 1.00 0.00 C ATOM 354 O ALA A 35 9.599 8.561 -26.600 1.00 0.00 O ATOM 355 CB ALA A 35 9.632 8.602 -23.537 1.00 0.00 C ATOM 0 H ALA A 35 11.104 6.211 -23.999 1.00 0.00 H new ATOM 0 HA ALA A 35 8.396 7.259 -24.629 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.164 9.487 -23.969 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.158 8.370 -22.583 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.693 8.794 -23.377 1.00 0.00 H new ATOM 362 N THR B 12 -9.055 -0.120 -21.651 1.00 0.00 N ATOM 363 CA THR B 12 -10.137 -1.089 -21.614 1.00 0.00 C ATOM 364 C THR B 12 -9.631 -2.431 -21.082 1.00 0.00 C ATOM 365 O THR B 12 -8.627 -2.955 -21.562 1.00 0.00 O ATOM 366 CB THR B 12 -10.738 -1.179 -23.018 1.00 0.00 C ATOM 367 OG1 THR B 12 -11.412 0.065 -23.188 1.00 0.00 O ATOM 368 CG2 THR B 12 -11.854 -2.222 -23.111 1.00 0.00 C ATOM 0 HA THR B 12 -10.924 -0.778 -20.927 1.00 0.00 H new ATOM 0 HB THR B 12 -9.953 -1.422 -23.734 1.00 0.00 H new ATOM 0 HG1 THR B 12 -10.826 0.796 -22.902 1.00 0.00 H new ATOM 0 HG21 THR B 12 -12.246 -2.246 -24.128 1.00 0.00 H new ATOM 0 HG22 THR B 12 -11.457 -3.204 -22.852 1.00 0.00 H new ATOM 0 HG23 THR B 12 -12.655 -1.961 -22.419 1.00 0.00 H new ATOM 376 N ALA B 13 -10.352 -2.951 -20.099 1.00 0.00 N ATOM 377 CA ALA B 13 -9.988 -4.222 -19.496 1.00 0.00 C ATOM 378 C ALA B 13 -10.987 -5.294 -19.938 1.00 0.00 C ATOM 379 O ALA B 13 -12.129 -5.311 -19.480 1.00 0.00 O ATOM 380 CB ALA B 13 -9.933 -4.070 -17.975 1.00 0.00 C ATOM 0 H ALA B 13 -11.186 -2.515 -19.705 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.998 -4.534 -19.828 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -9.660 -5.024 -17.524 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -9.190 -3.318 -17.711 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -10.910 -3.760 -17.605 1.00 0.00 H new ATOM 386 N LEU B 14 -10.522 -6.163 -20.824 1.00 0.00 N ATOM 387 CA LEU B 14 -11.359 -7.235 -21.333 1.00 0.00 C ATOM 388 C LEU B 14 -10.711 -8.581 -21.005 1.00 0.00 C ATOM 389 O LEU B 14 -9.504 -8.750 -21.167 1.00 0.00 O ATOM 390 CB LEU B 14 -11.641 -7.035 -22.823 1.00 0.00 C ATOM 391 CG LEU B 14 -13.100 -6.773 -23.201 1.00 0.00 C ATOM 392 CD1 LEU B 14 -13.947 -8.034 -23.022 1.00 0.00 C ATOM 393 CD2 LEU B 14 -13.665 -5.586 -22.418 1.00 0.00 C ATOM 0 H LEU B 14 -9.575 -6.146 -21.202 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.333 -7.222 -20.844 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -11.039 -6.198 -23.177 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -11.301 -7.921 -23.359 1.00 0.00 H new ATOM 0 HG LEU B 14 -13.137 -6.508 -24.258 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -14.980 -7.821 -23.297 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -13.558 -8.827 -23.660 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -13.908 -8.354 -21.981 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -14.703 -5.421 -22.706 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -13.614 -5.797 -21.350 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -13.081 -4.693 -22.640 1.00 0.00 H new ATOM 404 N ASN B 15 -11.543 -9.507 -20.548 1.00 0.00 N ATOM 405 CA ASN B 15 -11.066 -10.834 -20.196 1.00 0.00 C ATOM 406 C ASN B 15 -11.435 -11.816 -21.310 1.00 0.00 C ATOM 407 O ASN B 15 -12.503 -12.426 -21.277 1.00 0.00 O ATOM 408 CB ASN B 15 -11.713 -11.325 -18.900 1.00 0.00 C ATOM 409 CG ASN B 15 -13.239 -11.331 -19.016 1.00 0.00 C ATOM 410 OD1 ASN B 15 -13.831 -10.588 -19.780 1.00 0.00 O ATOM 411 ND2 ASN B 15 -13.838 -12.207 -18.216 1.00 0.00 N ATOM 0 H ASN B 15 -12.544 -9.364 -20.414 1.00 0.00 H new ATOM 0 HA ASN B 15 -9.986 -10.780 -20.062 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -11.358 -12.330 -18.670 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -11.410 -10.683 -18.073 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -14.855 -12.287 -18.218 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -13.281 -12.799 -17.600 1.00 0.00 H new ATOM 417 N THR B 16 -10.531 -11.938 -22.271 1.00 0.00 N ATOM 418 CA THR B 16 -10.748 -12.834 -23.393 1.00 0.00 C ATOM 419 C THR B 16 -9.664 -13.914 -23.430 1.00 0.00 C ATOM 420 O THR B 16 -8.503 -13.644 -23.126 1.00 0.00 O ATOM 421 CB THR B 16 -10.809 -11.991 -24.669 1.00 0.00 C ATOM 422 OG1 THR B 16 -10.941 -12.951 -25.713 1.00 0.00 O ATOM 423 CG2 THR B 16 -9.483 -11.291 -24.972 1.00 0.00 C ATOM 0 H THR B 16 -9.646 -11.431 -22.295 1.00 0.00 H new ATOM 0 HA THR B 16 -11.693 -13.368 -23.295 1.00 0.00 H new ATOM 0 HB THR B 16 -11.599 -11.246 -24.575 1.00 0.00 H new ATOM 0 HG1 THR B 16 -10.990 -12.490 -26.577 1.00 0.00 H new ATOM 0 HG21 THR B 16 -9.581 -10.707 -25.887 1.00 0.00 H new ATOM 0 HG22 THR B 16 -9.223 -10.630 -24.145 1.00 0.00 H new ATOM 0 HG23 THR B 16 -8.699 -12.037 -25.100 1.00 0.00 H new ATOM 445 N ALA B 18 -7.635 -17.376 -22.406 1.00 0.00 N ATOM 446 CA ALA B 18 -7.168 -17.918 -21.141 1.00 0.00 C ATOM 447 C ALA B 18 -6.736 -16.769 -20.228 1.00 0.00 C ATOM 448 O ALA B 18 -7.358 -16.523 -19.196 1.00 0.00 O ATOM 449 CB ALA B 18 -6.037 -18.916 -21.399 1.00 0.00 C ATOM 0 HA ALA B 18 -7.969 -18.458 -20.635 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -5.687 -19.322 -20.450 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -6.404 -19.727 -22.028 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -5.213 -18.410 -21.903 1.00 0.00 H new ATOM 455 N VAL B 19 -5.671 -16.096 -20.641 1.00 0.00 N ATOM 456 CA VAL B 19 -5.147 -14.979 -19.873 1.00 0.00 C ATOM 457 C VAL B 19 -5.808 -13.684 -20.349 1.00 0.00 C ATOM 458 O VAL B 19 -6.404 -13.646 -21.425 1.00 0.00 O ATOM 459 CB VAL B 19 -3.621 -14.944 -19.975 1.00 0.00 C ATOM 460 CG1 VAL B 19 -3.001 -16.203 -19.367 1.00 0.00 C ATOM 461 CG2 VAL B 19 -3.173 -14.759 -21.426 1.00 0.00 C ATOM 0 H VAL B 19 -5.157 -16.303 -21.497 1.00 0.00 H new ATOM 0 HA VAL B 19 -5.386 -15.097 -18.816 1.00 0.00 H new ATOM 0 HB VAL B 19 -3.267 -14.087 -19.402 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -1.916 -16.152 -19.453 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.279 -16.274 -18.315 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -3.366 -17.082 -19.899 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -2.084 -14.737 -21.471 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -3.545 -15.587 -22.030 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -3.571 -13.821 -21.813 1.00 0.00 H new ATOM 471 N GLN B 20 -5.683 -12.655 -19.524 1.00 0.00 N ATOM 472 CA GLN B 20 -6.260 -11.362 -19.847 1.00 0.00 C ATOM 473 C GLN B 20 -5.166 -10.385 -20.282 1.00 0.00 C ATOM 474 O GLN B 20 -3.983 -10.625 -20.043 1.00 0.00 O ATOM 475 CB GLN B 20 -7.053 -10.805 -18.664 1.00 0.00 C ATOM 476 CG GLN B 20 -7.990 -11.866 -18.083 1.00 0.00 C ATOM 477 CD GLN B 20 -7.694 -12.108 -16.602 1.00 0.00 C ATOM 478 OE1 GLN B 20 -6.911 -11.411 -15.977 1.00 0.00 O ATOM 479 NE2 GLN B 20 -8.361 -13.131 -16.077 1.00 0.00 N ATOM 0 H GLN B 20 -5.190 -12.691 -18.632 1.00 0.00 H new ATOM 0 HA GLN B 20 -6.953 -11.493 -20.678 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -6.366 -10.459 -17.892 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -7.633 -9.940 -18.985 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -9.025 -11.547 -18.203 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -7.878 -12.798 -18.637 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -9.002 -13.673 -16.657 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -8.232 -13.373 -15.095 1.00 0.00 H new ATOM 486 N LYS B 21 -5.599 -9.304 -20.914 1.00 0.00 N ATOM 487 CA LYS B 21 -4.671 -8.290 -21.384 1.00 0.00 C ATOM 488 C LYS B 21 -5.140 -6.914 -20.906 1.00 0.00 C ATOM 489 O LYS B 21 -6.001 -6.296 -21.529 1.00 0.00 O ATOM 490 CB LYS B 21 -4.496 -8.387 -22.901 1.00 0.00 C ATOM 491 CG LYS B 21 -5.825 -8.154 -23.623 1.00 0.00 C ATOM 492 CD LYS B 21 -5.799 -6.844 -24.413 1.00 0.00 C ATOM 493 CE LYS B 21 -7.050 -6.701 -25.281 1.00 0.00 C ATOM 494 NZ LYS B 21 -6.687 -6.698 -26.716 1.00 0.00 N ATOM 0 H LYS B 21 -6.580 -9.108 -21.111 1.00 0.00 H new ATOM 0 HA LYS B 21 -3.680 -8.454 -20.960 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -3.764 -7.652 -23.234 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -4.103 -9.369 -23.163 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -6.027 -8.986 -24.298 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -6.638 -8.129 -22.897 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -5.732 -6.002 -23.725 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -4.910 -6.813 -25.043 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -7.738 -7.521 -25.076 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -7.571 -5.777 -25.030 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -7.548 -6.600 -27.292 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -6.048 -5.901 -26.911 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -6.210 -7.591 -26.955 1.00 0.00 H new ATOM 503 N TRP B 22 -4.551 -6.474 -19.804 1.00 0.00 N ATOM 504 CA TRP B 22 -4.897 -5.184 -19.234 1.00 0.00 C ATOM 505 C TRP B 22 -3.672 -4.274 -19.346 1.00 0.00 C ATOM 506 O TRP B 22 -2.619 -4.572 -18.784 1.00 0.00 O ATOM 507 CB TRP B 22 -5.400 -5.335 -17.797 1.00 0.00 C ATOM 508 CG TRP B 22 -5.520 -4.012 -17.037 1.00 0.00 C ATOM 509 CD1 TRP B 22 -4.963 -3.682 -15.864 1.00 0.00 C ATOM 510 CD2 TRP B 22 -6.270 -2.850 -17.447 1.00 0.00 C ATOM 511 NE1 TRP B 22 -5.298 -2.396 -15.490 1.00 0.00 N ATOM 512 CE2 TRP B 22 -6.118 -1.874 -16.483 1.00 0.00 C ATOM 513 CE3 TRP B 22 -7.051 -2.631 -18.596 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -6.717 -0.612 -16.570 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -7.644 -1.363 -18.666 1.00 0.00 C ATOM 516 CH2 TRP B 22 -7.500 -0.370 -17.704 1.00 0.00 C ATOM 0 H TRP B 22 -3.836 -6.989 -19.290 1.00 0.00 H new ATOM 0 HA TRP B 22 -5.721 -4.729 -19.783 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -6.375 -5.822 -17.814 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -4.723 -5.994 -17.253 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -4.332 -4.339 -15.284 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -4.999 -1.917 -14.641 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -7.183 -3.380 -19.363 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -6.582 0.136 -15.802 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -8.256 -1.142 -19.528 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -7.990 0.584 -17.831 1.00 0.00 H new ATOM 526 N HIS B 23 -3.850 -3.182 -20.075 1.00 0.00 N ATOM 527 CA HIS B 23 -2.773 -2.227 -20.269 1.00 0.00 C ATOM 528 C HIS B 23 -3.033 -0.982 -19.418 1.00 0.00 C ATOM 529 O HIS B 23 -4.157 -0.483 -19.368 1.00 0.00 O ATOM 530 CB HIS B 23 -2.592 -1.904 -21.753 1.00 0.00 C ATOM 531 CG HIS B 23 -3.531 -0.839 -22.269 1.00 0.00 C ATOM 532 ND1 HIS B 23 -4.905 -1.001 -22.299 1.00 0.00 N ATOM 533 CD2 HIS B 23 -3.278 0.404 -22.772 1.00 0.00 C ATOM 534 CE1 HIS B 23 -5.444 0.100 -22.801 1.00 0.00 C ATOM 535 NE2 HIS B 23 -4.435 0.969 -23.094 1.00 0.00 N ATOM 0 H HIS B 23 -4.725 -2.938 -20.539 1.00 0.00 H new ATOM 0 HA HIS B 23 -1.831 -2.663 -19.936 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -1.565 -1.581 -21.921 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -2.738 -2.815 -22.333 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -2.302 0.852 -22.888 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -6.498 0.278 -22.952 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -4.550 1.900 -23.495 1.00 0.00 H new ATOM 542 N PHE B 24 -1.975 -0.514 -18.772 1.00 0.00 N ATOM 543 CA PHE B 24 -2.074 0.663 -17.926 1.00 0.00 C ATOM 544 C PHE B 24 -0.958 1.660 -18.241 1.00 0.00 C ATOM 545 O PHE B 24 0.210 1.401 -17.953 1.00 0.00 O ATOM 546 CB PHE B 24 -1.925 0.189 -16.479 1.00 0.00 C ATOM 547 CG PHE B 24 -2.643 1.072 -15.457 1.00 0.00 C ATOM 548 CD1 PHE B 24 -4.003 1.089 -15.409 1.00 0.00 C ATOM 549 CD2 PHE B 24 -1.923 1.841 -14.598 1.00 0.00 C ATOM 550 CE1 PHE B 24 -4.669 1.909 -14.461 1.00 0.00 C ATOM 551 CE2 PHE B 24 -2.589 2.661 -13.649 1.00 0.00 C ATOM 552 CZ PHE B 24 -3.949 2.678 -13.600 1.00 0.00 C ATOM 0 H PHE B 24 -1.044 -0.929 -18.818 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.028 1.162 -18.094 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.310 -0.828 -16.399 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.865 0.149 -16.228 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.575 0.479 -16.092 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.844 1.828 -14.637 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.748 1.923 -14.423 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.016 3.271 -12.966 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.456 3.301 -12.878 1.00 0.00 H new ATOM 561 N VAL B 25 -1.355 2.779 -18.830 1.00 0.00 N ATOM 562 CA VAL B 25 -0.403 3.816 -19.187 1.00 0.00 C ATOM 563 C VAL B 25 -0.855 5.148 -18.584 1.00 0.00 C ATOM 564 O VAL B 25 -1.653 5.866 -19.186 1.00 0.00 O ATOM 565 CB VAL B 25 -0.236 3.873 -20.707 1.00 0.00 C ATOM 566 CG1 VAL B 25 0.344 2.563 -21.243 1.00 0.00 C ATOM 567 CG2 VAL B 25 -1.564 4.206 -21.391 1.00 0.00 C ATOM 0 H VAL B 25 -2.324 2.990 -19.069 1.00 0.00 H new ATOM 0 HA VAL B 25 0.580 3.590 -18.774 1.00 0.00 H new ATOM 0 HB VAL B 25 0.469 4.671 -20.938 1.00 0.00 H new ATOM 0 HG11 VAL B 25 0.453 2.629 -22.326 1.00 0.00 H new ATOM 0 HG12 VAL B 25 1.319 2.385 -20.790 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -0.326 1.740 -20.996 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -1.419 4.241 -22.471 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -2.300 3.440 -21.148 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -1.920 5.175 -21.042 1.00 0.00 H new ATOM 577 N LEU B 26 -0.327 5.437 -17.404 1.00 0.00 N ATOM 578 CA LEU B 26 -0.667 6.670 -16.714 1.00 0.00 C ATOM 579 C LEU B 26 0.487 7.664 -16.858 1.00 0.00 C ATOM 580 O LEU B 26 1.641 7.323 -16.602 1.00 0.00 O ATOM 581 CB LEU B 26 -1.054 6.382 -15.263 1.00 0.00 C ATOM 582 CG LEU B 26 -2.552 6.247 -14.982 1.00 0.00 C ATOM 583 CD1 LEU B 26 -2.808 5.947 -13.504 1.00 0.00 C ATOM 584 CD2 LEU B 26 -3.313 7.486 -15.456 1.00 0.00 C ATOM 0 H LEU B 26 0.334 4.839 -16.908 1.00 0.00 H new ATOM 0 HA LEU B 26 -1.544 7.132 -17.167 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -0.562 5.460 -14.953 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -0.658 7.181 -14.637 1.00 0.00 H new ATOM 0 HG LEU B 26 -2.931 5.399 -15.553 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -3.880 5.856 -13.332 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -2.316 5.013 -13.232 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -2.410 6.758 -12.894 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -4.375 7.364 -15.244 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -2.938 8.366 -14.933 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -3.169 7.613 -16.529 1.00 0.00 H new ATOM 609 N GLY B 28 3.007 8.960 -18.579 1.00 0.00 N ATOM 610 CA GLY B 28 3.876 8.655 -19.704 1.00 0.00 C ATOM 611 C GLY B 28 4.598 7.324 -19.494 1.00 0.00 C ATOM 612 O GLY B 28 5.786 7.206 -19.787 1.00 0.00 O ATOM 0 HA2 GLY B 28 3.288 8.613 -20.621 1.00 0.00 H new ATOM 0 HA3 GLY B 28 4.607 9.453 -19.830 1.00 0.00 H new ATOM 616 N TYR B 29 3.849 6.353 -18.988 1.00 0.00 N ATOM 617 CA TYR B 29 4.404 5.035 -18.735 1.00 0.00 C ATOM 618 C TYR B 29 3.677 3.968 -19.557 1.00 0.00 C ATOM 619 O TYR B 29 2.481 4.089 -19.818 1.00 0.00 O ATOM 620 CB TYR B 29 4.176 4.759 -17.248 1.00 0.00 C ATOM 621 CG TYR B 29 5.205 5.421 -16.328 1.00 0.00 C ATOM 622 CD1 TYR B 29 5.359 6.792 -16.340 1.00 0.00 C ATOM 623 CD2 TYR B 29 5.977 4.646 -15.487 1.00 0.00 C ATOM 624 CE1 TYR B 29 6.327 7.414 -15.474 1.00 0.00 C ATOM 625 CE2 TYR B 29 6.945 5.269 -14.621 1.00 0.00 C ATOM 626 CZ TYR B 29 7.072 6.622 -14.657 1.00 0.00 C ATOM 627 OH TYR B 29 7.986 7.211 -13.840 1.00 0.00 O ATOM 0 H TYR B 29 2.863 6.454 -18.747 1.00 0.00 H new ATOM 0 HA TYR B 29 5.459 5.004 -19.009 1.00 0.00 H new ATOM 0 HB2 TYR B 29 3.180 5.107 -16.973 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.195 3.682 -17.082 1.00 0.00 H new ATOM 0 HD1 TYR B 29 4.754 7.398 -16.998 1.00 0.00 H new ATOM 0 HD2 TYR B 29 5.856 3.573 -15.478 1.00 0.00 H new ATOM 0 HE1 TYR B 29 6.458 8.486 -15.473 1.00 0.00 H new ATOM 0 HE2 TYR B 29 7.556 4.675 -13.958 1.00 0.00 H new ATOM 0 HH TYR B 29 8.444 6.524 -13.312 1.00 0.00 H new ATOM 636 N LYS B 30 4.430 2.948 -19.941 1.00 0.00 N ATOM 637 CA LYS B 30 3.872 1.860 -20.727 1.00 0.00 C ATOM 638 C LYS B 30 4.128 0.534 -20.009 1.00 0.00 C ATOM 639 O LYS B 30 5.088 -0.169 -20.319 1.00 0.00 O ATOM 640 CB LYS B 30 4.414 1.900 -22.157 1.00 0.00 C ATOM 641 CG LYS B 30 3.279 1.812 -23.178 1.00 0.00 C ATOM 642 CD LYS B 30 2.956 3.189 -23.761 1.00 0.00 C ATOM 643 CE LYS B 30 1.964 3.076 -24.920 1.00 0.00 C ATOM 644 NZ LYS B 30 1.251 4.357 -25.119 1.00 0.00 N ATOM 0 H LYS B 30 5.422 2.852 -19.723 1.00 0.00 H new ATOM 0 HA LYS B 30 2.791 1.970 -20.817 1.00 0.00 H new ATOM 0 HB2 LYS B 30 4.975 2.822 -22.311 1.00 0.00 H new ATOM 0 HB3 LYS B 30 5.109 1.074 -22.309 1.00 0.00 H new ATOM 0 HG2 LYS B 30 3.560 1.130 -23.981 1.00 0.00 H new ATOM 0 HG3 LYS B 30 2.390 1.397 -22.703 1.00 0.00 H new ATOM 0 HD2 LYS B 30 2.540 3.829 -22.983 1.00 0.00 H new ATOM 0 HD3 LYS B 30 3.873 3.665 -24.108 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.492 2.801 -25.833 1.00 0.00 H new ATOM 0 HE3 LYS B 30 1.246 2.281 -24.716 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 0.582 4.263 -25.909 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 0.731 4.603 -24.253 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.938 5.107 -25.335 1.00 0.00 H new ATOM 653 N CYS B 31 3.251 0.233 -19.062 1.00 0.00 N ATOM 654 CA CYS B 31 3.369 -0.997 -18.297 1.00 0.00 C ATOM 655 C CYS B 31 2.235 -1.934 -18.715 1.00 0.00 C ATOM 656 O CYS B 31 1.073 -1.533 -18.745 1.00 0.00 O ATOM 657 CB CYS B 31 3.363 -0.729 -16.790 1.00 0.00 C ATOM 658 SG CYS B 31 4.056 -2.079 -15.767 1.00 0.00 S ATOM 0 H CYS B 31 2.456 0.819 -18.807 1.00 0.00 H new ATOM 0 HA CYS B 31 4.327 -1.471 -18.511 1.00 0.00 H new ATOM 0 HB2 CYS B 31 3.928 0.182 -16.595 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.337 -0.542 -16.473 1.00 0.00 H new ATOM 662 N GLU B 32 2.612 -3.166 -19.026 1.00 0.00 N ATOM 663 CA GLU B 32 1.640 -4.163 -19.441 1.00 0.00 C ATOM 664 C GLU B 32 1.631 -5.336 -18.457 1.00 0.00 C ATOM 665 O GLU B 32 2.686 -5.790 -18.017 1.00 0.00 O ATOM 666 CB GLU B 32 1.923 -4.645 -20.866 1.00 0.00 C ATOM 667 CG GLU B 32 0.641 -5.137 -21.542 1.00 0.00 C ATOM 668 CD GLU B 32 0.852 -5.319 -23.046 1.00 0.00 C ATOM 669 OE1 GLU B 32 1.554 -4.515 -23.677 1.00 0.00 O ATOM 670 OE2 GLU B 32 0.255 -6.341 -23.560 1.00 0.00 O ATOM 0 H GLU B 32 3.577 -3.496 -18.999 1.00 0.00 H new ATOM 0 HA GLU B 32 0.652 -3.703 -19.438 1.00 0.00 H new ATOM 0 HB2 GLU B 32 2.357 -3.833 -21.449 1.00 0.00 H new ATOM 0 HB3 GLU B 32 2.658 -5.449 -20.843 1.00 0.00 H new ATOM 0 HG2 GLU B 32 0.330 -6.082 -21.097 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -0.164 -4.423 -21.367 1.00 0.00 H new ATOM 676 N ILE B 33 0.428 -5.793 -18.144 1.00 0.00 N ATOM 677 CA ILE B 33 0.268 -6.904 -17.221 1.00 0.00 C ATOM 678 C ILE B 33 -0.448 -8.054 -17.933 1.00 0.00 C ATOM 679 O ILE B 33 -1.629 -7.947 -18.262 1.00 0.00 O ATOM 680 CB ILE B 33 -0.435 -6.442 -15.942 1.00 0.00 C ATOM 681 CG1 ILE B 33 0.378 -5.356 -15.233 1.00 0.00 C ATOM 682 CG2 ILE B 33 -0.733 -7.627 -15.021 1.00 0.00 C ATOM 683 CD1 ILE B 33 1.718 -5.907 -14.742 1.00 0.00 C ATOM 0 H ILE B 33 -0.445 -5.415 -18.513 1.00 0.00 H new ATOM 0 HA ILE B 33 1.242 -7.279 -16.905 1.00 0.00 H new ATOM 0 HB ILE B 33 -1.393 -6.001 -16.218 1.00 0.00 H new ATOM 0 HG12 ILE B 33 0.551 -4.523 -15.914 1.00 0.00 H new ATOM 0 HG13 ILE B 33 -0.190 -4.965 -14.389 1.00 0.00 H new ATOM 0 HG21 ILE B 33 -1.232 -7.271 -14.120 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -1.379 -8.336 -15.538 1.00 0.00 H new ATOM 0 HG23 ILE B 33 0.200 -8.119 -14.748 1.00 0.00 H new ATOM 0 HD11 ILE B 33 2.276 -5.115 -14.242 1.00 0.00 H new ATOM 0 HD12 ILE B 33 1.541 -6.724 -14.042 1.00 0.00 H new ATOM 0 HD13 ILE B 33 2.293 -6.275 -15.591 1.00 0.00 H new ATOM 694 N LEU B 34 0.297 -9.128 -18.151 1.00 0.00 N ATOM 695 CA LEU B 34 -0.252 -10.297 -18.818 1.00 0.00 C ATOM 696 C LEU B 34 -0.292 -11.468 -17.834 1.00 0.00 C ATOM 697 O LEU B 34 0.594 -12.321 -17.842 1.00 0.00 O ATOM 698 CB LEU B 34 0.527 -10.597 -20.100 1.00 0.00 C ATOM 699 CG LEU B 34 -0.309 -10.759 -21.371 1.00 0.00 C ATOM 700 CD1 LEU B 34 -0.185 -9.527 -22.270 1.00 0.00 C ATOM 701 CD2 LEU B 34 0.061 -12.047 -22.109 1.00 0.00 C ATOM 0 H LEU B 34 1.276 -9.213 -17.878 1.00 0.00 H new ATOM 0 HA LEU B 34 -1.279 -10.110 -19.133 1.00 0.00 H new ATOM 0 HB2 LEU B 34 1.245 -9.793 -20.261 1.00 0.00 H new ATOM 0 HB3 LEU B 34 1.101 -11.511 -19.947 1.00 0.00 H new ATOM 0 HG LEU B 34 -1.357 -10.842 -21.083 1.00 0.00 H new ATOM 0 HD11 LEU B 34 -0.789 -9.668 -23.166 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -0.536 -8.647 -21.731 1.00 0.00 H new ATOM 0 HD13 LEU B 34 0.858 -9.387 -22.554 1.00 0.00 H new ATOM 0 HD21 LEU B 34 -0.547 -12.138 -23.009 1.00 0.00 H new ATOM 0 HD22 LEU B 34 1.115 -12.018 -22.385 1.00 0.00 H new ATOM 0 HD23 LEU B 34 -0.121 -12.903 -21.460 1.00 0.00 H new ATOM 712 N ALA B 35 -1.330 -11.472 -17.011 1.00 0.00 N ATOM 713 CA ALA B 35 -1.498 -12.525 -16.024 1.00 0.00 C ATOM 714 C ALA B 35 -2.775 -13.309 -16.333 1.00 0.00 C ATOM 715 O ALA B 35 -2.720 -14.385 -16.926 1.00 0.00 O ATOM 716 CB ALA B 35 -1.514 -11.912 -14.622 1.00 0.00 C ATOM 0 H ALA B 35 -2.063 -10.763 -17.007 1.00 0.00 H new ATOM 0 HA ALA B 35 -0.664 -13.226 -16.064 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -1.640 -12.702 -13.881 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -0.573 -11.392 -14.442 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -2.340 -11.205 -14.543 1.00 0.00 H new