USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 472 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 142:sc= -0.206 (180deg=-1.16!) USER MOD Single : A 9 ASN :FLIP amide:sc= -5.58! C(o=-8!,f=-5.6!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -60:sc= 0.0587 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.0368 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -112:sc= 1.39 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -144:sc= -0.189 (180deg=-1.2) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -110:sc= -3.63! USER MOD Single : A 46 ASN :FLIP amide:sc= -1.18! C(o=-5.3!,f=-1.2!) USER MOD Single : A 52 THR OG1 : rot 147:sc= -0.393 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -115:sc= -1.69 (180deg=-2.25!) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.112 F(o=-0.68,f=-0.11) USER MOD Single : A 60 HIS : no HD1:sc= -0.0762 X(o=-0.076,f=-0.24) USER MOD Single : A 61 HIS : no HD1:sc= -0.0387 X(o=-0.039,f=-0.012) USER MOD Single : A 62 HIS : no HD1:sc= -2.16! C(o=-2.2!,f=-2.2!) USER MOD Single : A 63 HIS : no HD1:sc= -0.785 K(o=-0.78,f=-2.3!) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 43.703 -15.694 25.110 1.00 1.00 N ATOM 2 CA MET A 1 44.132 -14.790 24.006 1.00 1.00 C ATOM 3 C MET A 1 44.313 -13.377 24.551 1.00 1.00 C ATOM 4 O MET A 1 43.527 -12.916 25.378 1.00 1.00 O ATOM 5 CB MET A 1 43.069 -14.792 22.906 1.00 1.00 C ATOM 6 CG MET A 1 41.752 -14.251 23.466 1.00 1.00 C ATOM 7 SD MET A 1 41.633 -12.479 23.119 1.00 1.00 S ATOM 8 CE MET A 1 40.504 -12.059 24.470 1.00 1.00 C ATOM 0 H1 MET A 1 43.006 -16.376 24.749 1.00 1.00 H new ATOM 0 H2 MET A 1 44.529 -16.206 25.480 1.00 1.00 H new ATOM 0 H3 MET A 1 43.274 -15.132 25.872 1.00 1.00 H new ATOM 0 HA MET A 1 45.078 -15.138 23.591 1.00 1.00 H new ATOM 0 HB2 MET A 1 43.398 -14.179 22.067 1.00 1.00 H new ATOM 0 HB3 MET A 1 42.926 -15.803 22.526 1.00 1.00 H new ATOM 0 HG2 MET A 1 40.910 -14.778 23.017 1.00 1.00 H new ATOM 0 HG3 MET A 1 41.702 -14.426 24.541 1.00 1.00 H new ATOM 0 HE1 MET A 1 40.290 -10.991 24.446 1.00 1.00 H new ATOM 0 HE2 MET A 1 39.575 -12.618 24.355 1.00 1.00 H new ATOM 0 HE3 MET A 1 40.966 -12.315 25.423 1.00 1.00 H new ATOM 20 N GLU A 2 45.354 -12.697 24.083 1.00 1.00 N ATOM 21 CA GLU A 2 45.629 -11.337 24.531 1.00 1.00 C ATOM 22 C GLU A 2 46.469 -10.592 23.495 1.00 1.00 C ATOM 23 O GLU A 2 47.596 -10.182 23.771 1.00 1.00 O ATOM 24 CB GLU A 2 46.364 -11.370 25.874 1.00 1.00 C ATOM 25 CG GLU A 2 46.106 -10.066 26.632 1.00 1.00 C ATOM 26 CD GLU A 2 46.580 -8.877 25.804 1.00 1.00 C ATOM 27 OE1 GLU A 2 45.793 -8.376 25.018 1.00 1.00 O ATOM 28 OE2 GLU A 2 47.724 -8.484 25.969 1.00 1.00 O ATOM 0 H GLU A 2 46.017 -13.062 23.399 1.00 1.00 H new ATOM 0 HA GLU A 2 44.682 -10.812 24.653 1.00 1.00 H new ATOM 0 HB2 GLU A 2 46.024 -12.220 26.466 1.00 1.00 H new ATOM 0 HB3 GLU A 2 47.434 -11.503 25.712 1.00 1.00 H new ATOM 0 HG2 GLU A 2 45.043 -9.967 26.850 1.00 1.00 H new ATOM 0 HG3 GLU A 2 46.627 -10.083 27.589 1.00 1.00 H new ATOM 35 N GLU A 3 45.910 -10.422 22.302 1.00 1.00 N ATOM 36 CA GLU A 3 46.615 -9.727 21.231 1.00 1.00 C ATOM 37 C GLU A 3 46.997 -8.316 21.670 1.00 1.00 C ATOM 38 O GLU A 3 46.192 -7.602 22.267 1.00 1.00 O ATOM 39 CB GLU A 3 45.732 -9.653 19.985 1.00 1.00 C ATOM 40 CG GLU A 3 45.507 -11.063 19.435 1.00 1.00 C ATOM 41 CD GLU A 3 44.097 -11.182 18.867 1.00 1.00 C ATOM 42 OE1 GLU A 3 43.554 -10.167 18.465 1.00 1.00 O ATOM 43 OE2 GLU A 3 43.581 -12.288 18.842 1.00 1.00 O ATOM 0 H GLU A 3 44.978 -10.753 22.053 1.00 1.00 H new ATOM 0 HA GLU A 3 47.523 -10.283 20.999 1.00 1.00 H new ATOM 0 HB2 GLU A 3 44.776 -9.190 20.230 1.00 1.00 H new ATOM 0 HB3 GLU A 3 46.204 -9.027 19.228 1.00 1.00 H new ATOM 0 HG2 GLU A 3 46.240 -11.281 18.659 1.00 1.00 H new ATOM 0 HG3 GLU A 3 45.653 -11.798 20.226 1.00 1.00 H new ATOM 50 N GLY A 4 48.230 -7.922 21.370 1.00 1.00 N ATOM 51 CA GLY A 4 48.708 -6.595 21.738 1.00 1.00 C ATOM 52 C GLY A 4 49.316 -6.602 23.136 1.00 1.00 C ATOM 53 O GLY A 4 48.961 -5.782 23.983 1.00 1.00 O ATOM 0 H GLY A 4 48.912 -8.498 20.877 1.00 1.00 H new ATOM 0 HA2 GLY A 4 49.452 -6.259 21.016 1.00 1.00 H new ATOM 0 HA3 GLY A 4 47.883 -5.884 21.700 1.00 1.00 H new ATOM 57 N GLY A 5 50.232 -7.536 23.372 1.00 1.00 N ATOM 58 CA GLY A 5 50.883 -7.642 24.673 1.00 1.00 C ATOM 59 C GLY A 5 52.182 -8.433 24.569 1.00 1.00 C ATOM 60 O GLY A 5 53.270 -7.858 24.525 1.00 1.00 O ATOM 0 H GLY A 5 50.538 -8.225 22.685 1.00 1.00 H new ATOM 0 HA2 GLY A 5 51.090 -6.645 25.063 1.00 1.00 H new ATOM 0 HA3 GLY A 5 50.212 -8.128 25.381 1.00 1.00 H new ATOM 64 N ASP A 6 52.060 -9.755 24.531 1.00 1.00 N ATOM 65 CA ASP A 6 53.230 -10.619 24.433 1.00 1.00 C ATOM 66 C ASP A 6 53.960 -10.390 23.113 1.00 1.00 C ATOM 67 O ASP A 6 54.945 -11.065 22.813 1.00 1.00 O ATOM 68 CB ASP A 6 52.806 -12.085 24.536 1.00 1.00 C ATOM 69 CG ASP A 6 54.017 -12.957 24.849 1.00 1.00 C ATOM 70 OD1 ASP A 6 54.545 -12.835 25.941 1.00 1.00 O ATOM 71 OD2 ASP A 6 54.399 -13.734 23.989 1.00 1.00 O ATOM 0 H ASP A 6 51.169 -10.249 24.566 1.00 1.00 H new ATOM 0 HA ASP A 6 53.905 -10.377 25.254 1.00 1.00 H new ATOM 0 HB2 ASP A 6 52.053 -12.200 25.316 1.00 1.00 H new ATOM 0 HB3 ASP A 6 52.348 -12.406 23.601 1.00 1.00 H new ATOM 76 N PHE A 7 53.472 -9.435 22.329 1.00 1.00 N ATOM 77 CA PHE A 7 54.090 -9.130 21.045 1.00 1.00 C ATOM 78 C PHE A 7 53.469 -7.878 20.432 1.00 1.00 C ATOM 79 O PHE A 7 52.523 -7.959 19.647 1.00 1.00 O ATOM 80 CB PHE A 7 53.920 -10.314 20.090 1.00 1.00 C ATOM 81 CG PHE A 7 52.832 -11.229 20.603 1.00 1.00 C ATOM 82 CD1 PHE A 7 51.575 -10.705 20.933 1.00 1.00 C ATOM 83 CD2 PHE A 7 53.078 -12.599 20.747 1.00 1.00 C ATOM 84 CE1 PHE A 7 50.567 -11.553 21.407 1.00 1.00 C ATOM 85 CE2 PHE A 7 52.070 -13.446 21.221 1.00 1.00 C ATOM 86 CZ PHE A 7 50.814 -12.922 21.552 1.00 1.00 C ATOM 0 H PHE A 7 52.658 -8.864 22.557 1.00 1.00 H new ATOM 0 HA PHE A 7 55.152 -8.947 21.208 1.00 1.00 H new ATOM 0 HB2 PHE A 7 53.667 -9.956 19.092 1.00 1.00 H new ATOM 0 HB3 PHE A 7 54.858 -10.862 20.003 1.00 1.00 H new ATOM 0 HD1 PHE A 7 51.384 -9.648 20.822 1.00 1.00 H new ATOM 0 HD2 PHE A 7 54.047 -13.003 20.492 1.00 1.00 H new ATOM 0 HE1 PHE A 7 49.598 -11.150 21.661 1.00 1.00 H new ATOM 0 HE2 PHE A 7 52.260 -14.503 21.332 1.00 1.00 H new ATOM 0 HZ PHE A 7 50.036 -13.575 21.919 1.00 1.00 H new ATOM 96 N ASP A 8 54.008 -6.719 20.795 1.00 1.00 N ATOM 97 CA ASP A 8 53.502 -5.455 20.276 1.00 1.00 C ATOM 98 C ASP A 8 54.572 -4.373 20.361 1.00 1.00 C ATOM 99 O ASP A 8 55.089 -4.080 21.439 1.00 1.00 O ATOM 100 CB ASP A 8 52.270 -5.021 21.071 1.00 1.00 C ATOM 101 CG ASP A 8 51.346 -4.188 20.190 1.00 1.00 C ATOM 102 OD1 ASP A 8 51.822 -3.663 19.197 1.00 1.00 O ATOM 103 OD2 ASP A 8 50.176 -4.087 20.520 1.00 1.00 O ATOM 0 H ASP A 8 54.791 -6.629 21.443 1.00 1.00 H new ATOM 0 HA ASP A 8 53.229 -5.597 19.230 1.00 1.00 H new ATOM 0 HB2 ASP A 8 51.739 -5.898 21.442 1.00 1.00 H new ATOM 0 HB3 ASP A 8 52.575 -4.441 21.942 1.00 1.00 H new ATOM 108 N ASN A 9 54.901 -3.782 19.217 1.00 1.00 N ATOM 109 CA ASN A 9 55.913 -2.733 19.174 1.00 1.00 C ATOM 110 C ASN A 9 55.707 -1.839 17.955 1.00 1.00 C ATOM 111 O ASN A 9 55.831 -0.617 18.040 1.00 1.00 O ATOM 112 CB ASN A 9 57.309 -3.356 19.121 1.00 1.00 C ATOM 113 CG ASN A 9 58.371 -2.267 19.245 1.00 1.00 C ATOM 114 OD1 ASN A 9 58.013 -1.053 19.559 1.00 1.00 O flip ATOM 115 ND2 ASN A 9 59.557 -2.531 19.049 1.00 1.00 N flip ATOM 0 H ASN A 9 54.485 -4.009 18.314 1.00 1.00 H new ATOM 0 HA ASN A 9 55.819 -2.127 20.075 1.00 1.00 H new ATOM 0 HB2 ASN A 9 57.424 -4.081 19.927 1.00 1.00 H new ATOM 0 HB3 ASN A 9 57.439 -3.898 18.184 1.00 1.00 H new ATOM 0 HD21 ASN A 9 59.834 -3.481 18.804 1.00 1.00 H new ATOM 0 HD22 ASN A 9 60.263 -1.799 19.132 1.00 1.00 H new ATOM 122 N TYR A 10 55.390 -2.457 16.821 1.00 1.00 N ATOM 123 CA TYR A 10 55.169 -1.708 15.590 1.00 1.00 C ATOM 124 C TYR A 10 54.289 -2.502 14.630 1.00 1.00 C ATOM 125 O TYR A 10 53.085 -2.265 14.534 1.00 1.00 O ATOM 126 CB TYR A 10 56.508 -1.396 14.920 1.00 1.00 C ATOM 127 CG TYR A 10 57.285 -0.423 15.774 1.00 1.00 C ATOM 128 CD1 TYR A 10 56.935 0.931 15.788 1.00 1.00 C ATOM 129 CD2 TYR A 10 58.356 -0.877 16.554 1.00 1.00 C ATOM 130 CE1 TYR A 10 57.656 1.833 16.580 1.00 1.00 C ATOM 131 CE2 TYR A 10 59.076 0.024 17.346 1.00 1.00 C ATOM 132 CZ TYR A 10 58.727 1.380 17.359 1.00 1.00 C ATOM 133 OH TYR A 10 59.437 2.268 18.140 1.00 1.00 O ATOM 0 H TYR A 10 55.281 -3.467 16.730 1.00 1.00 H new ATOM 0 HA TYR A 10 54.663 -0.775 15.841 1.00 1.00 H new ATOM 0 HB2 TYR A 10 57.080 -2.313 14.783 1.00 1.00 H new ATOM 0 HB3 TYR A 10 56.341 -0.974 13.929 1.00 1.00 H new ATOM 0 HD1 TYR A 10 56.108 1.281 15.188 1.00 1.00 H new ATOM 0 HD2 TYR A 10 58.626 -1.923 16.544 1.00 1.00 H new ATOM 0 HE1 TYR A 10 57.386 2.879 16.590 1.00 1.00 H new ATOM 0 HE2 TYR A 10 59.901 -0.327 17.948 1.00 1.00 H new ATOM 0 HH TYR A 10 60.146 1.789 18.618 1.00 1.00 H new ATOM 143 N TYR A 11 54.900 -3.447 13.921 1.00 1.00 N ATOM 144 CA TYR A 11 54.163 -4.271 12.970 1.00 1.00 C ATOM 145 C TYR A 11 53.566 -3.409 11.862 1.00 1.00 C ATOM 146 O TYR A 11 54.032 -3.437 10.723 1.00 1.00 O ATOM 147 CB TYR A 11 53.044 -5.026 13.691 1.00 1.00 C ATOM 148 CG TYR A 11 52.579 -6.177 12.833 1.00 1.00 C ATOM 149 CD1 TYR A 11 51.664 -5.953 11.797 1.00 1.00 C ATOM 150 CD2 TYR A 11 53.061 -7.469 13.072 1.00 1.00 C ATOM 151 CE1 TYR A 11 51.233 -7.021 11.000 1.00 1.00 C ATOM 152 CE2 TYR A 11 52.630 -8.536 12.277 1.00 1.00 C ATOM 153 CZ TYR A 11 51.716 -8.312 11.241 1.00 1.00 C ATOM 154 OH TYR A 11 51.290 -9.365 10.455 1.00 1.00 O ATOM 0 H TYR A 11 55.895 -3.660 13.986 1.00 1.00 H new ATOM 0 HA TYR A 11 54.855 -4.985 12.525 1.00 1.00 H new ATOM 0 HB2 TYR A 11 53.401 -5.396 14.652 1.00 1.00 H new ATOM 0 HB3 TYR A 11 52.212 -4.353 13.898 1.00 1.00 H new ATOM 0 HD1 TYR A 11 51.291 -4.957 11.612 1.00 1.00 H new ATOM 0 HD2 TYR A 11 53.767 -7.642 13.871 1.00 1.00 H new ATOM 0 HE1 TYR A 11 50.528 -6.848 10.200 1.00 1.00 H new ATOM 0 HE2 TYR A 11 53.002 -9.533 12.463 1.00 1.00 H new ATOM 0 HH TYR A 11 51.722 -10.192 10.754 1.00 1.00 H new ATOM 164 N GLY A 12 52.535 -2.644 12.204 1.00 1.00 N ATOM 165 CA GLY A 12 51.884 -1.777 11.229 1.00 1.00 C ATOM 166 C GLY A 12 52.638 -0.460 11.082 1.00 1.00 C ATOM 167 O GLY A 12 52.936 -0.025 9.969 1.00 1.00 O ATOM 0 H GLY A 12 52.135 -2.606 13.141 1.00 1.00 H new ATOM 0 HA2 GLY A 12 51.834 -2.282 10.264 1.00 1.00 H new ATOM 0 HA3 GLY A 12 50.858 -1.580 11.539 1.00 1.00 H new ATOM 171 N ALA A 13 52.944 0.169 12.211 1.00 1.00 N ATOM 172 CA ALA A 13 53.666 1.438 12.195 1.00 1.00 C ATOM 173 C ALA A 13 53.113 2.354 11.109 1.00 1.00 C ATOM 174 O ALA A 13 52.049 2.097 10.547 1.00 1.00 O ATOM 175 CB ALA A 13 55.154 1.187 11.947 1.00 1.00 C ATOM 0 H ALA A 13 52.706 -0.174 13.142 1.00 1.00 H new ATOM 0 HA ALA A 13 53.536 1.923 13.163 1.00 1.00 H new ATOM 0 HB1 ALA A 13 55.687 2.138 11.936 1.00 1.00 H new ATOM 0 HB2 ALA A 13 55.554 0.556 12.741 1.00 1.00 H new ATOM 0 HB3 ALA A 13 55.284 0.688 10.987 1.00 1.00 H new ATOM 181 N ASP A 14 53.844 3.426 10.819 1.00 1.00 N ATOM 182 CA ASP A 14 53.416 4.376 9.798 1.00 1.00 C ATOM 183 C ASP A 14 53.237 3.674 8.456 1.00 1.00 C ATOM 184 O ASP A 14 52.743 4.267 7.495 1.00 1.00 O ATOM 185 CB ASP A 14 54.453 5.493 9.657 1.00 1.00 C ATOM 186 CG ASP A 14 54.519 6.307 10.944 1.00 1.00 C ATOM 187 OD1 ASP A 14 53.469 6.671 11.447 1.00 1.00 O ATOM 188 OD2 ASP A 14 55.620 6.556 11.410 1.00 1.00 O ATOM 0 H ASP A 14 54.728 3.657 11.272 1.00 1.00 H new ATOM 0 HA ASP A 14 52.461 4.803 10.103 1.00 1.00 H new ATOM 0 HB2 ASP A 14 55.431 5.067 9.436 1.00 1.00 H new ATOM 0 HB3 ASP A 14 54.191 6.141 8.820 1.00 1.00 H new ATOM 193 N ASN A 15 53.640 2.410 8.395 1.00 1.00 N ATOM 194 CA ASN A 15 53.518 1.637 7.165 1.00 1.00 C ATOM 195 C ASN A 15 52.056 1.302 6.885 1.00 1.00 C ATOM 196 O ASN A 15 51.486 1.751 5.891 1.00 1.00 O ATOM 197 CB ASN A 15 54.327 0.344 7.278 1.00 1.00 C ATOM 198 CG ASN A 15 55.523 0.392 6.333 1.00 1.00 C ATOM 199 OD1 ASN A 15 55.365 0.240 5.122 1.00 1.00 O ATOM 200 ND2 ASN A 15 56.718 0.596 6.817 1.00 1.00 N ATOM 0 H ASN A 15 54.051 1.901 9.178 1.00 1.00 H new ATOM 0 HA ASN A 15 53.906 2.237 6.342 1.00 1.00 H new ATOM 0 HB2 ASN A 15 54.669 0.208 8.304 1.00 1.00 H new ATOM 0 HB3 ASN A 15 53.696 -0.511 7.036 1.00 1.00 H new ATOM 0 HD21 ASN A 15 57.523 0.630 6.191 1.00 1.00 H new ATOM 0 HD22 ASN A 15 56.847 0.722 7.821 1.00 1.00 H new ATOM 207 N GLN A 16 51.456 0.511 7.768 1.00 1.00 N ATOM 208 CA GLN A 16 50.060 0.123 7.605 1.00 1.00 C ATOM 209 C GLN A 16 49.155 1.010 8.453 1.00 1.00 C ATOM 210 O GLN A 16 48.275 0.520 9.161 1.00 1.00 O ATOM 211 CB GLN A 16 49.874 -1.339 8.015 1.00 1.00 C ATOM 212 CG GLN A 16 50.900 -2.210 7.287 1.00 1.00 C ATOM 213 CD GLN A 16 50.283 -3.559 6.935 1.00 1.00 C ATOM 214 OE1 GLN A 16 49.736 -4.238 7.804 1.00 1.00 O ATOM 215 NE2 GLN A 16 50.340 -3.991 5.705 1.00 1.00 N ATOM 0 H GLN A 16 51.910 0.129 8.597 1.00 1.00 H new ATOM 0 HA GLN A 16 49.788 0.244 6.556 1.00 1.00 H new ATOM 0 HB2 GLN A 16 49.993 -1.443 9.093 1.00 1.00 H new ATOM 0 HB3 GLN A 16 48.864 -1.670 7.773 1.00 1.00 H new ATOM 0 HG2 GLN A 16 51.238 -1.708 6.380 1.00 1.00 H new ATOM 0 HG3 GLN A 16 51.778 -2.356 7.917 1.00 1.00 H new ATOM 0 HE21 GLN A 16 50.794 -3.427 4.987 1.00 1.00 H new ATOM 0 HE22 GLN A 16 49.931 -4.893 5.462 1.00 1.00 H new ATOM 224 N SER A 17 49.376 2.318 8.376 1.00 1.00 N ATOM 225 CA SER A 17 48.574 3.266 9.141 1.00 1.00 C ATOM 226 C SER A 17 48.253 4.497 8.301 1.00 1.00 C ATOM 227 O SER A 17 48.365 5.628 8.773 1.00 1.00 O ATOM 228 CB SER A 17 49.328 3.688 10.402 1.00 1.00 C ATOM 229 OG SER A 17 48.409 4.249 11.331 1.00 1.00 O ATOM 0 H SER A 17 50.099 2.744 7.796 1.00 1.00 H new ATOM 0 HA SER A 17 47.640 2.780 9.422 1.00 1.00 H new ATOM 0 HB2 SER A 17 49.831 2.828 10.844 1.00 1.00 H new ATOM 0 HB3 SER A 17 50.100 4.415 10.152 1.00 1.00 H new ATOM 0 HG SER A 17 47.974 5.031 10.930 1.00 1.00 H new ATOM 235 N GLU A 18 47.850 4.267 7.055 1.00 1.00 N ATOM 236 CA GLU A 18 47.511 5.363 6.153 1.00 1.00 C ATOM 237 C GLU A 18 48.494 6.520 6.314 1.00 1.00 C ATOM 238 O GLU A 18 48.327 7.375 7.183 1.00 1.00 O ATOM 239 CB GLU A 18 46.089 5.847 6.438 1.00 1.00 C ATOM 240 CG GLU A 18 45.193 5.545 5.235 1.00 1.00 C ATOM 241 CD GLU A 18 43.743 5.877 5.568 1.00 1.00 C ATOM 242 OE1 GLU A 18 43.101 5.061 6.209 1.00 1.00 O ATOM 243 OE2 GLU A 18 43.295 6.943 5.179 1.00 1.00 O ATOM 0 H GLU A 18 47.750 3.337 6.648 1.00 1.00 H new ATOM 0 HA GLU A 18 47.572 4.999 5.128 1.00 1.00 H new ATOM 0 HB2 GLU A 18 45.698 5.354 7.328 1.00 1.00 H new ATOM 0 HB3 GLU A 18 46.093 6.918 6.642 1.00 1.00 H new ATOM 0 HG2 GLU A 18 45.519 6.127 4.373 1.00 1.00 H new ATOM 0 HG3 GLU A 18 45.280 4.494 4.961 1.00 1.00 H new ATOM 250 N CYS A 19 49.521 6.539 5.469 1.00 1.00 N ATOM 251 CA CYS A 19 50.525 7.594 5.525 1.00 1.00 C ATOM 252 C CYS A 19 50.280 8.626 4.430 1.00 1.00 C ATOM 253 O CYS A 19 51.221 9.139 3.825 1.00 1.00 O ATOM 254 CB CYS A 19 51.923 6.994 5.360 1.00 1.00 C ATOM 255 SG CYS A 19 53.151 8.125 6.058 1.00 1.00 S ATOM 0 H CYS A 19 49.678 5.841 4.743 1.00 1.00 H new ATOM 0 HA CYS A 19 50.453 8.086 6.495 1.00 1.00 H new ATOM 0 HB2 CYS A 19 51.977 6.027 5.861 1.00 1.00 H new ATOM 0 HB3 CYS A 19 52.133 6.818 4.305 1.00 1.00 H new ATOM 0 HG CYS A 19 54.339 7.615 5.920 1.00 1.00 H new ATOM 261 N GLU A 20 49.009 8.926 4.180 1.00 1.00 N ATOM 262 CA GLU A 20 48.652 9.900 3.155 1.00 1.00 C ATOM 263 C GLU A 20 49.089 9.412 1.778 1.00 1.00 C ATOM 264 O GLU A 20 49.620 10.181 0.976 1.00 1.00 O ATOM 265 CB GLU A 20 49.316 11.244 3.457 1.00 1.00 C ATOM 266 CG GLU A 20 49.268 11.511 4.963 1.00 1.00 C ATOM 267 CD GLU A 20 49.325 13.012 5.228 1.00 1.00 C ATOM 268 OE1 GLU A 20 50.382 13.589 5.032 1.00 1.00 O ATOM 269 OE2 GLU A 20 48.311 13.562 5.625 1.00 1.00 O ATOM 0 H GLU A 20 48.215 8.512 4.669 1.00 1.00 H new ATOM 0 HA GLU A 20 47.569 10.022 3.158 1.00 1.00 H new ATOM 0 HB2 GLU A 20 50.350 11.237 3.111 1.00 1.00 H new ATOM 0 HB3 GLU A 20 48.805 12.043 2.919 1.00 1.00 H new ATOM 0 HG2 GLU A 20 48.355 11.093 5.386 1.00 1.00 H new ATOM 0 HG3 GLU A 20 50.104 11.014 5.456 1.00 1.00 H new ATOM 276 N TYR A 21 48.861 8.130 1.510 1.00 1.00 N ATOM 277 CA TYR A 21 49.237 7.550 0.226 1.00 1.00 C ATOM 278 C TYR A 21 48.136 6.626 -0.287 1.00 1.00 C ATOM 279 O TYR A 21 48.412 5.616 -0.934 1.00 1.00 O ATOM 280 CB TYR A 21 50.541 6.763 0.369 1.00 1.00 C ATOM 281 CG TYR A 21 50.261 5.442 1.045 1.00 1.00 C ATOM 282 CD1 TYR A 21 49.975 5.404 2.415 1.00 1.00 C ATOM 283 CD2 TYR A 21 50.287 4.256 0.303 1.00 1.00 C ATOM 284 CE1 TYR A 21 49.716 4.181 3.043 1.00 1.00 C ATOM 285 CE2 TYR A 21 50.027 3.032 0.930 1.00 1.00 C ATOM 286 CZ TYR A 21 49.742 2.994 2.300 1.00 1.00 C ATOM 287 OH TYR A 21 49.486 1.787 2.919 1.00 1.00 O ATOM 0 H TYR A 21 48.421 7.478 2.159 1.00 1.00 H new ATOM 0 HA TYR A 21 49.379 8.360 -0.489 1.00 1.00 H new ATOM 0 HB2 TYR A 21 50.986 6.595 -0.612 1.00 1.00 H new ATOM 0 HB3 TYR A 21 51.262 7.336 0.952 1.00 1.00 H new ATOM 0 HD1 TYR A 21 49.954 6.320 2.987 1.00 1.00 H new ATOM 0 HD2 TYR A 21 50.508 4.285 -0.754 1.00 1.00 H new ATOM 0 HE1 TYR A 21 49.496 4.152 4.100 1.00 1.00 H new ATOM 0 HE2 TYR A 21 50.046 2.117 0.357 1.00 1.00 H new ATOM 0 HH TYR A 21 49.543 1.063 2.261 1.00 1.00 H new ATOM 297 N THR A 22 46.889 6.980 0.007 1.00 1.00 N ATOM 298 CA THR A 22 45.754 6.175 -0.429 1.00 1.00 C ATOM 299 C THR A 22 44.450 6.946 -0.253 1.00 1.00 C ATOM 300 O THR A 22 43.619 6.994 -1.158 1.00 1.00 O ATOM 301 CB THR A 22 45.695 4.876 0.378 1.00 1.00 C ATOM 302 OG1 THR A 22 44.340 4.466 0.513 1.00 1.00 O ATOM 303 CG2 THR A 22 46.302 5.104 1.762 1.00 1.00 C ATOM 0 H THR A 22 46.640 7.812 0.541 1.00 1.00 H new ATOM 0 HA THR A 22 45.883 5.941 -1.486 1.00 1.00 H new ATOM 0 HB THR A 22 46.260 4.100 -0.139 1.00 1.00 H new ATOM 0 HG1 THR A 22 44.300 3.633 1.028 1.00 1.00 H new ATOM 0 HG21 THR A 22 46.259 4.178 2.335 1.00 1.00 H new ATOM 0 HG22 THR A 22 47.341 5.418 1.657 1.00 1.00 H new ATOM 0 HG23 THR A 22 45.740 5.879 2.283 1.00 1.00 H new ATOM 311 N ASP A 23 44.279 7.549 0.919 1.00 1.00 N ATOM 312 CA ASP A 23 43.072 8.316 1.205 1.00 1.00 C ATOM 313 C ASP A 23 43.081 9.633 0.435 1.00 1.00 C ATOM 314 O ASP A 23 42.031 10.134 0.032 1.00 1.00 O ATOM 315 CB ASP A 23 42.975 8.600 2.704 1.00 1.00 C ATOM 316 CG ASP A 23 41.745 7.910 3.286 1.00 1.00 C ATOM 317 OD1 ASP A 23 41.711 6.691 3.271 1.00 1.00 O ATOM 318 OD2 ASP A 23 40.857 8.611 3.739 1.00 1.00 O ATOM 0 H ASP A 23 44.956 7.522 1.681 1.00 1.00 H new ATOM 0 HA ASP A 23 42.209 7.729 0.891 1.00 1.00 H new ATOM 0 HB2 ASP A 23 43.874 8.246 3.209 1.00 1.00 H new ATOM 0 HB3 ASP A 23 42.915 9.675 2.876 1.00 1.00 H new ATOM 323 N TRP A 24 44.271 10.188 0.235 1.00 1.00 N ATOM 324 CA TRP A 24 44.404 11.448 -0.489 1.00 1.00 C ATOM 325 C TRP A 24 44.413 11.203 -1.994 1.00 1.00 C ATOM 326 O TRP A 24 44.515 12.141 -2.784 1.00 1.00 O ATOM 327 CB TRP A 24 45.697 12.153 -0.076 1.00 1.00 C ATOM 328 CG TRP A 24 46.773 11.842 -1.067 1.00 1.00 C ATOM 329 CD1 TRP A 24 47.585 10.762 -1.018 1.00 1.00 C ATOM 330 CD2 TRP A 24 47.166 12.598 -2.249 1.00 1.00 C ATOM 331 NE1 TRP A 24 48.452 10.806 -2.095 1.00 1.00 N ATOM 332 CE2 TRP A 24 48.234 11.918 -2.883 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.706 13.795 -2.827 1.00 1.00 C ATOM 334 CZ2 TRP A 24 48.822 12.409 -4.049 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.296 14.291 -4.001 1.00 1.00 C ATOM 336 CH2 TRP A 24 48.353 13.599 -4.610 1.00 1.00 C ATOM 0 H TRP A 24 45.152 9.790 0.561 1.00 1.00 H new ATOM 0 HA TRP A 24 43.551 12.080 -0.241 1.00 1.00 H new ATOM 0 HB2 TRP A 24 45.536 13.230 -0.024 1.00 1.00 H new ATOM 0 HB3 TRP A 24 45.999 11.827 0.919 1.00 1.00 H new ATOM 0 HD1 TRP A 24 47.561 9.991 -0.262 1.00 1.00 H new ATOM 0 HE1 TRP A 24 49.166 10.102 -2.284 1.00 1.00 H new ATOM 0 HE3 TRP A 24 45.894 14.336 -2.365 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 49.635 11.872 -4.515 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 46.934 15.210 -4.437 1.00 1.00 H new ATOM 0 HH2 TRP A 24 48.804 13.986 -5.512 1.00 1.00 H new ATOM 347 N LYS A 25 44.306 9.937 -2.383 1.00 1.00 N ATOM 348 CA LYS A 25 44.304 9.581 -3.797 1.00 1.00 C ATOM 349 C LYS A 25 43.452 10.563 -4.596 1.00 1.00 C ATOM 350 O LYS A 25 42.225 10.564 -4.493 1.00 1.00 O ATOM 351 CB LYS A 25 43.755 8.164 -3.977 1.00 1.00 C ATOM 352 CG LYS A 25 43.778 7.792 -5.462 1.00 1.00 C ATOM 353 CD LYS A 25 44.467 6.437 -5.640 1.00 1.00 C ATOM 354 CE LYS A 25 45.962 6.581 -5.351 1.00 1.00 C ATOM 355 NZ LYS A 25 46.730 6.419 -6.619 1.00 1.00 N ATOM 0 H LYS A 25 44.220 9.146 -1.745 1.00 1.00 H new ATOM 0 HA LYS A 25 45.329 9.624 -4.165 1.00 1.00 H new ATOM 0 HB2 LYS A 25 44.353 7.455 -3.404 1.00 1.00 H new ATOM 0 HB3 LYS A 25 42.737 8.105 -3.592 1.00 1.00 H new ATOM 0 HG2 LYS A 25 42.761 7.749 -5.852 1.00 1.00 H new ATOM 0 HG3 LYS A 25 44.306 8.557 -6.031 1.00 1.00 H new ATOM 0 HD2 LYS A 25 44.025 5.702 -4.967 1.00 1.00 H new ATOM 0 HD3 LYS A 25 44.316 6.071 -6.656 1.00 1.00 H new ATOM 0 HE2 LYS A 25 46.166 7.557 -4.912 1.00 1.00 H new ATOM 0 HE3 LYS A 25 46.277 5.832 -4.624 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 47.747 6.517 -6.424 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 46.543 5.478 -7.020 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 46.436 7.149 -7.299 1.00 1.00 H new ATOM 369 N SER A 26 44.112 11.399 -5.391 1.00 1.00 N ATOM 370 CA SER A 26 43.406 12.383 -6.203 1.00 1.00 C ATOM 371 C SER A 26 42.996 11.777 -7.542 1.00 1.00 C ATOM 372 O SER A 26 43.689 11.943 -8.547 1.00 1.00 O ATOM 373 CB SER A 26 44.299 13.600 -6.443 1.00 1.00 C ATOM 374 OG SER A 26 45.659 13.189 -6.455 1.00 1.00 O ATOM 0 H SER A 26 45.127 11.415 -5.490 1.00 1.00 H new ATOM 0 HA SER A 26 42.509 12.692 -5.667 1.00 1.00 H new ATOM 0 HB2 SER A 26 44.042 14.073 -7.391 1.00 1.00 H new ATOM 0 HB3 SER A 26 44.138 14.343 -5.662 1.00 1.00 H new ATOM 0 HG SER A 26 46.120 13.560 -5.674 1.00 1.00 H new ATOM 380 N SER A 27 41.868 11.076 -7.549 1.00 1.00 N ATOM 381 CA SER A 27 41.375 10.451 -8.771 1.00 1.00 C ATOM 382 C SER A 27 40.911 11.509 -9.765 1.00 1.00 C ATOM 383 O SER A 27 41.008 11.320 -10.978 1.00 1.00 O ATOM 384 CB SER A 27 40.214 9.511 -8.445 1.00 1.00 C ATOM 385 OG SER A 27 40.612 8.613 -7.417 1.00 1.00 O ATOM 0 H SER A 27 41.281 10.927 -6.728 1.00 1.00 H new ATOM 0 HA SER A 27 42.189 9.881 -9.219 1.00 1.00 H new ATOM 0 HB2 SER A 27 39.344 10.085 -8.126 1.00 1.00 H new ATOM 0 HB3 SER A 27 39.920 8.955 -9.335 1.00 1.00 H new ATOM 0 HG SER A 27 39.870 8.010 -7.204 1.00 1.00 H new ATOM 391 N GLY A 28 40.406 12.623 -9.245 1.00 1.00 N ATOM 392 CA GLY A 28 39.929 13.705 -10.098 1.00 1.00 C ATOM 393 C GLY A 28 40.329 15.063 -9.529 1.00 1.00 C ATOM 394 O GLY A 28 39.920 16.105 -10.041 1.00 1.00 O ATOM 0 H GLY A 28 40.317 12.799 -8.244 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.340 13.591 -11.101 1.00 1.00 H new ATOM 0 HA3 GLY A 28 38.844 13.650 -10.190 1.00 1.00 H new ATOM 398 N ALA A 29 41.128 15.042 -8.468 1.00 1.00 N ATOM 399 CA ALA A 29 41.576 16.278 -7.837 1.00 1.00 C ATOM 400 C ALA A 29 40.447 16.905 -7.025 1.00 1.00 C ATOM 401 O ALA A 29 40.305 18.127 -6.981 1.00 1.00 O ATOM 402 CB ALA A 29 42.049 17.268 -8.904 1.00 1.00 C ATOM 0 H ALA A 29 41.477 14.190 -8.029 1.00 1.00 H new ATOM 0 HA ALA A 29 42.403 16.042 -7.167 1.00 1.00 H new ATOM 0 HB1 ALA A 29 42.382 18.188 -8.424 1.00 1.00 H new ATOM 0 HB2 ALA A 29 42.876 16.831 -9.465 1.00 1.00 H new ATOM 0 HB3 ALA A 29 41.227 17.490 -9.584 1.00 1.00 H new ATOM 408 N LEU A 30 39.647 16.060 -6.383 1.00 1.00 N ATOM 409 CA LEU A 30 38.533 16.542 -5.576 1.00 1.00 C ATOM 410 C LEU A 30 38.439 15.758 -4.270 1.00 1.00 C ATOM 411 O LEU A 30 37.516 15.958 -3.481 1.00 1.00 O ATOM 412 CB LEU A 30 37.224 16.400 -6.354 1.00 1.00 C ATOM 413 CG LEU A 30 36.970 14.924 -6.663 1.00 1.00 C ATOM 414 CD1 LEU A 30 35.783 14.425 -5.836 1.00 1.00 C ATOM 415 CD2 LEU A 30 36.657 14.763 -8.152 1.00 1.00 C ATOM 0 H LEU A 30 39.748 15.045 -6.405 1.00 1.00 H new ATOM 0 HA LEU A 30 38.705 17.593 -5.344 1.00 1.00 H new ATOM 0 HB2 LEU A 30 36.397 16.808 -5.773 1.00 1.00 H new ATOM 0 HB3 LEU A 30 37.275 16.973 -7.280 1.00 1.00 H new ATOM 0 HG LEU A 30 37.857 14.342 -6.412 1.00 1.00 H new ATOM 0 HD11 LEU A 30 35.602 13.373 -6.057 1.00 1.00 H new ATOM 0 HD12 LEU A 30 36.005 14.540 -4.775 1.00 1.00 H new ATOM 0 HD13 LEU A 30 34.895 15.006 -6.086 1.00 1.00 H new ATOM 0 HD21 LEU A 30 36.476 13.711 -8.374 1.00 1.00 H new ATOM 0 HD22 LEU A 30 35.770 15.345 -8.402 1.00 1.00 H new ATOM 0 HD23 LEU A 30 37.502 15.118 -8.742 1.00 1.00 H new ATOM 427 N ILE A 31 39.400 14.867 -4.050 1.00 1.00 N ATOM 428 CA ILE A 31 39.415 14.060 -2.836 1.00 1.00 C ATOM 429 C ILE A 31 39.853 14.896 -1.629 1.00 1.00 C ATOM 430 O ILE A 31 39.287 14.763 -0.544 1.00 1.00 O ATOM 431 CB ILE A 31 40.337 12.839 -3.034 1.00 1.00 C ATOM 432 CG1 ILE A 31 39.474 11.587 -3.205 1.00 1.00 C ATOM 433 CG2 ILE A 31 41.271 12.641 -1.831 1.00 1.00 C ATOM 434 CD1 ILE A 31 38.541 11.767 -4.405 1.00 1.00 C ATOM 0 H ILE A 31 40.173 14.686 -4.691 1.00 1.00 H new ATOM 0 HA ILE A 31 38.405 13.704 -2.635 1.00 1.00 H new ATOM 0 HB ILE A 31 40.949 13.011 -3.919 1.00 1.00 H new ATOM 0 HG12 ILE A 31 40.108 10.713 -3.353 1.00 1.00 H new ATOM 0 HG13 ILE A 31 38.891 11.409 -2.302 1.00 1.00 H new ATOM 0 HG21 ILE A 31 41.907 11.773 -2.003 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.893 13.527 -1.704 1.00 1.00 H new ATOM 0 HG23 ILE A 31 40.677 12.483 -0.931 1.00 1.00 H new ATOM 0 HD11 ILE A 31 37.927 10.875 -4.526 1.00 1.00 H new ATOM 0 HD12 ILE A 31 37.897 12.631 -4.239 1.00 1.00 H new ATOM 0 HD13 ILE A 31 39.134 11.924 -5.306 1.00 1.00 H new ATOM 446 N PRO A 32 40.839 15.747 -1.787 1.00 1.00 N ATOM 447 CA PRO A 32 41.338 16.604 -0.670 1.00 1.00 C ATOM 448 C PRO A 32 40.234 17.479 -0.082 1.00 1.00 C ATOM 449 O PRO A 32 40.438 18.160 0.923 1.00 1.00 O ATOM 450 CB PRO A 32 42.431 17.466 -1.315 1.00 1.00 C ATOM 451 CG PRO A 32 42.822 16.750 -2.564 1.00 1.00 C ATOM 452 CD PRO A 32 41.585 15.990 -3.032 1.00 1.00 C ATOM 0 HA PRO A 32 41.705 16.006 0.164 1.00 1.00 H new ATOM 0 HB2 PRO A 32 42.061 18.467 -1.537 1.00 1.00 H new ATOM 0 HB3 PRO A 32 43.284 17.582 -0.646 1.00 1.00 H new ATOM 0 HG2 PRO A 32 43.157 17.454 -3.326 1.00 1.00 H new ATOM 0 HG3 PRO A 32 43.650 16.066 -2.376 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.000 16.574 -3.743 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.851 15.057 -3.529 1.00 1.00 H new ATOM 460 N ALA A 33 39.066 17.453 -0.715 1.00 1.00 N ATOM 461 CA ALA A 33 37.936 18.246 -0.245 1.00 1.00 C ATOM 462 C ALA A 33 36.972 17.381 0.560 1.00 1.00 C ATOM 463 O ALA A 33 36.723 17.642 1.737 1.00 1.00 O ATOM 464 CB ALA A 33 37.200 18.864 -1.435 1.00 1.00 C ATOM 0 H ALA A 33 38.878 16.896 -1.548 1.00 1.00 H new ATOM 0 HA ALA A 33 38.316 19.040 0.398 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.358 19.455 -1.075 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.882 19.507 -1.991 1.00 1.00 H new ATOM 0 HB3 ALA A 33 36.835 18.072 -2.088 1.00 1.00 H new ATOM 470 N ILE A 34 36.433 16.351 -0.083 1.00 1.00 N ATOM 471 CA ILE A 34 35.498 15.452 0.583 1.00 1.00 C ATOM 472 C ILE A 34 36.095 14.927 1.885 1.00 1.00 C ATOM 473 O ILE A 34 35.378 14.699 2.861 1.00 1.00 O ATOM 474 CB ILE A 34 35.157 14.277 -0.334 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.450 14.799 -1.587 1.00 1.00 C ATOM 476 CG2 ILE A 34 34.235 13.304 0.402 1.00 1.00 C ATOM 477 CD1 ILE A 34 34.457 13.715 -2.666 1.00 1.00 C ATOM 0 H ILE A 34 36.626 16.119 -1.057 1.00 1.00 H new ATOM 0 HA ILE A 34 34.589 16.009 0.811 1.00 1.00 H new ATOM 0 HB ILE A 34 36.074 13.762 -0.620 1.00 1.00 H new ATOM 0 HG12 ILE A 34 33.425 15.082 -1.348 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.951 15.695 -1.953 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.993 12.467 -0.253 1.00 1.00 H new ATOM 0 HG22 ILE A 34 34.737 12.933 1.295 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.318 13.818 0.688 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.953 14.087 -3.558 1.00 1.00 H new ATOM 0 HD12 ILE A 34 35.486 13.453 -2.912 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.936 12.831 -2.297 1.00 1.00 H new ATOM 489 N TYR A 35 37.410 14.738 1.892 1.00 1.00 N ATOM 490 CA TYR A 35 38.093 14.239 3.080 1.00 1.00 C ATOM 491 C TYR A 35 37.969 15.235 4.229 1.00 1.00 C ATOM 492 O TYR A 35 37.884 14.848 5.394 1.00 1.00 O ATOM 493 CB TYR A 35 39.572 13.998 2.770 1.00 1.00 C ATOM 494 CG TYR A 35 40.424 14.669 3.821 1.00 1.00 C ATOM 495 CD1 TYR A 35 40.771 13.977 4.986 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.866 15.984 3.628 1.00 1.00 C ATOM 497 CE1 TYR A 35 41.561 14.599 5.961 1.00 1.00 C ATOM 498 CE2 TYR A 35 41.655 16.606 4.602 1.00 1.00 C ATOM 499 CZ TYR A 35 42.003 15.914 5.769 1.00 1.00 C ATOM 500 OH TYR A 35 42.781 16.528 6.729 1.00 1.00 O ATOM 0 H TYR A 35 38.020 14.921 1.095 1.00 1.00 H new ATOM 0 HA TYR A 35 37.626 13.300 3.376 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.780 12.928 2.747 1.00 1.00 H new ATOM 0 HB3 TYR A 35 39.816 14.391 1.783 1.00 1.00 H new ATOM 0 HD1 TYR A 35 40.430 12.963 5.134 1.00 1.00 H new ATOM 0 HD2 TYR A 35 40.598 16.518 2.728 1.00 1.00 H new ATOM 0 HE1 TYR A 35 41.829 14.065 6.861 1.00 1.00 H new ATOM 0 HE2 TYR A 35 41.996 17.620 4.454 1.00 1.00 H new ATOM 0 HH TYR A 35 43.002 17.437 6.438 1.00 1.00 H new ATOM 510 N MET A 36 37.960 16.521 3.891 1.00 1.00 N ATOM 511 CA MET A 36 37.845 17.566 4.902 1.00 1.00 C ATOM 512 C MET A 36 36.441 17.586 5.495 1.00 1.00 C ATOM 513 O MET A 36 36.263 17.841 6.687 1.00 1.00 O ATOM 514 CB MET A 36 38.160 18.929 4.283 1.00 1.00 C ATOM 515 CG MET A 36 38.079 20.011 5.361 1.00 1.00 C ATOM 516 SD MET A 36 36.666 21.091 5.025 1.00 1.00 S ATOM 517 CE MET A 36 37.268 21.772 3.460 1.00 1.00 C ATOM 0 H MET A 36 38.030 16.862 2.932 1.00 1.00 H new ATOM 0 HA MET A 36 38.559 17.355 5.698 1.00 1.00 H new ATOM 0 HB2 MET A 36 39.155 18.917 3.839 1.00 1.00 H new ATOM 0 HB3 MET A 36 37.456 19.147 3.480 1.00 1.00 H new ATOM 0 HG2 MET A 36 37.975 19.553 6.344 1.00 1.00 H new ATOM 0 HG3 MET A 36 39.000 20.593 5.377 1.00 1.00 H new ATOM 0 HE1 MET A 36 36.972 22.818 3.380 1.00 1.00 H new ATOM 0 HE2 MET A 36 38.355 21.699 3.426 1.00 1.00 H new ATOM 0 HE3 MET A 36 36.840 21.210 2.630 1.00 1.00 H new ATOM 527 N LEU A 37 35.445 17.317 4.657 1.00 1.00 N ATOM 528 CA LEU A 37 34.060 17.308 5.111 1.00 1.00 C ATOM 529 C LEU A 37 33.798 16.104 6.010 1.00 1.00 C ATOM 530 O LEU A 37 32.650 15.791 6.326 1.00 1.00 O ATOM 531 CB LEU A 37 33.116 17.262 3.907 1.00 1.00 C ATOM 532 CG LEU A 37 33.548 18.308 2.880 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.564 18.312 1.708 1.00 1.00 C ATOM 534 CD2 LEU A 37 33.561 19.691 3.536 1.00 1.00 C ATOM 0 H LEU A 37 35.570 17.104 3.667 1.00 1.00 H new ATOM 0 HA LEU A 37 33.879 18.219 5.681 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.130 16.269 3.458 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.092 17.453 4.227 1.00 1.00 H new ATOM 0 HG LEU A 37 34.547 18.067 2.516 1.00 1.00 H new ATOM 0 HD11 LEU A 37 32.873 19.058 0.976 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.552 17.328 1.240 1.00 1.00 H new ATOM 0 HD13 LEU A 37 31.565 18.553 2.072 1.00 1.00 H new ATOM 0 HD21 LEU A 37 33.869 20.438 2.804 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.562 19.930 3.900 1.00 1.00 H new ATOM 0 HD23 LEU A 37 34.261 19.691 4.371 1.00 1.00 H new ATOM 546 N VAL A 38 34.870 15.433 6.420 1.00 1.00 N ATOM 547 CA VAL A 38 34.743 14.266 7.284 1.00 1.00 C ATOM 548 C VAL A 38 35.811 14.289 8.374 1.00 1.00 C ATOM 549 O VAL A 38 35.963 13.326 9.128 1.00 1.00 O ATOM 550 CB VAL A 38 34.884 12.986 6.457 1.00 1.00 C ATOM 551 CG1 VAL A 38 34.783 11.768 7.377 1.00 1.00 C ATOM 552 CG2 VAL A 38 33.766 12.930 5.413 1.00 1.00 C ATOM 0 H VAL A 38 35.829 15.675 6.170 1.00 1.00 H new ATOM 0 HA VAL A 38 33.759 14.289 7.753 1.00 1.00 H new ATOM 0 HB VAL A 38 35.852 12.982 5.956 1.00 1.00 H new ATOM 0 HG11 VAL A 38 34.884 10.857 6.787 1.00 1.00 H new ATOM 0 HG12 VAL A 38 35.578 11.808 8.122 1.00 1.00 H new ATOM 0 HG13 VAL A 38 33.815 11.770 7.879 1.00 1.00 H new ATOM 0 HG21 VAL A 38 33.865 12.019 4.823 1.00 1.00 H new ATOM 0 HG22 VAL A 38 32.799 12.934 5.915 1.00 1.00 H new ATOM 0 HG23 VAL A 38 33.838 13.797 4.756 1.00 1.00 H new ATOM 562 N PHE A 39 36.546 15.392 8.452 1.00 1.00 N ATOM 563 CA PHE A 39 37.596 15.529 9.455 1.00 1.00 C ATOM 564 C PHE A 39 37.070 16.261 10.685 1.00 1.00 C ATOM 565 O PHE A 39 37.177 15.766 11.807 1.00 1.00 O ATOM 566 CB PHE A 39 38.781 16.298 8.868 1.00 1.00 C ATOM 567 CG PHE A 39 39.598 16.897 9.988 1.00 1.00 C ATOM 568 CD1 PHE A 39 40.417 16.077 10.774 1.00 1.00 C ATOM 569 CD2 PHE A 39 39.536 18.272 10.242 1.00 1.00 C ATOM 570 CE1 PHE A 39 41.173 16.632 11.813 1.00 1.00 C ATOM 571 CE2 PHE A 39 40.292 18.827 11.281 1.00 1.00 C ATOM 572 CZ PHE A 39 41.111 18.007 12.066 1.00 1.00 C ATOM 0 H PHE A 39 36.436 16.199 7.838 1.00 1.00 H new ATOM 0 HA PHE A 39 37.922 14.532 9.752 1.00 1.00 H new ATOM 0 HB2 PHE A 39 39.400 15.631 8.269 1.00 1.00 H new ATOM 0 HB3 PHE A 39 38.424 17.085 8.203 1.00 1.00 H new ATOM 0 HD1 PHE A 39 40.465 15.016 10.578 1.00 1.00 H new ATOM 0 HD2 PHE A 39 38.905 18.905 9.636 1.00 1.00 H new ATOM 0 HE1 PHE A 39 41.804 15.999 12.419 1.00 1.00 H new ATOM 0 HE2 PHE A 39 40.243 19.888 11.477 1.00 1.00 H new ATOM 0 HZ PHE A 39 41.695 18.436 12.867 1.00 1.00 H new ATOM 582 N LEU A 40 36.503 17.443 10.467 1.00 1.00 N ATOM 583 CA LEU A 40 35.964 18.235 11.566 1.00 1.00 C ATOM 584 C LEU A 40 34.734 17.558 12.161 1.00 1.00 C ATOM 585 O LEU A 40 34.159 18.044 13.136 1.00 1.00 O ATOM 586 CB LEU A 40 35.590 19.633 11.068 1.00 1.00 C ATOM 587 CG LEU A 40 34.812 19.517 9.756 1.00 1.00 C ATOM 588 CD1 LEU A 40 33.575 20.415 9.815 1.00 1.00 C ATOM 589 CD2 LEU A 40 35.705 19.956 8.595 1.00 1.00 C ATOM 0 H LEU A 40 36.405 17.871 9.546 1.00 1.00 H new ATOM 0 HA LEU A 40 36.728 18.318 12.339 1.00 1.00 H new ATOM 0 HB2 LEU A 40 34.987 20.148 11.816 1.00 1.00 H new ATOM 0 HB3 LEU A 40 36.490 20.230 10.918 1.00 1.00 H new ATOM 0 HG LEU A 40 34.503 18.482 9.607 1.00 1.00 H new ATOM 0 HD11 LEU A 40 33.021 20.332 8.880 1.00 1.00 H new ATOM 0 HD12 LEU A 40 32.938 20.104 10.643 1.00 1.00 H new ATOM 0 HD13 LEU A 40 33.883 21.450 9.964 1.00 1.00 H new ATOM 0 HD21 LEU A 40 35.152 19.874 7.659 1.00 1.00 H new ATOM 0 HD22 LEU A 40 36.014 20.991 8.744 1.00 1.00 H new ATOM 0 HD23 LEU A 40 36.587 19.317 8.552 1.00 1.00 H new ATOM 601 N LEU A 41 34.337 16.436 11.567 1.00 1.00 N ATOM 602 CA LEU A 41 33.172 15.695 12.041 1.00 1.00 C ATOM 603 C LEU A 41 33.536 14.238 12.315 1.00 1.00 C ATOM 604 O LEU A 41 32.830 13.539 13.041 1.00 1.00 O ATOM 605 CB LEU A 41 32.056 15.754 10.996 1.00 1.00 C ATOM 606 CG LEU A 41 31.460 17.162 10.966 1.00 1.00 C ATOM 607 CD1 LEU A 41 31.220 17.585 9.515 1.00 1.00 C ATOM 608 CD2 LEU A 41 30.129 17.167 11.722 1.00 1.00 C ATOM 0 H LEU A 41 34.803 16.021 10.760 1.00 1.00 H new ATOM 0 HA LEU A 41 32.828 16.152 12.969 1.00 1.00 H new ATOM 0 HB2 LEU A 41 32.449 15.493 10.013 1.00 1.00 H new ATOM 0 HB3 LEU A 41 31.282 15.025 11.234 1.00 1.00 H new ATOM 0 HG LEU A 41 32.152 17.859 11.439 1.00 1.00 H new ATOM 0 HD11 LEU A 41 30.795 18.589 9.494 1.00 1.00 H new ATOM 0 HD12 LEU A 41 32.166 17.580 8.973 1.00 1.00 H new ATOM 0 HD13 LEU A 41 30.528 16.888 9.043 1.00 1.00 H new ATOM 0 HD21 LEU A 41 29.703 18.170 11.702 1.00 1.00 H new ATOM 0 HD22 LEU A 41 29.439 16.470 11.248 1.00 1.00 H new ATOM 0 HD23 LEU A 41 30.297 16.865 12.756 1.00 1.00 H new ATOM 620 N GLY A 42 34.641 13.788 11.729 1.00 1.00 N ATOM 621 CA GLY A 42 35.087 12.413 11.920 1.00 1.00 C ATOM 622 C GLY A 42 35.670 12.217 13.315 1.00 1.00 C ATOM 623 O GLY A 42 35.379 11.228 13.987 1.00 1.00 O ATOM 0 H GLY A 42 35.239 14.350 11.123 1.00 1.00 H new ATOM 0 HA2 GLY A 42 34.249 11.731 11.773 1.00 1.00 H new ATOM 0 HA3 GLY A 42 35.837 12.163 11.170 1.00 1.00 H new ATOM 627 N THR A 43 36.494 13.168 13.744 1.00 1.00 N ATOM 628 CA THR A 43 37.113 13.093 15.063 1.00 1.00 C ATOM 629 C THR A 43 36.419 14.040 16.034 1.00 1.00 C ATOM 630 O THR A 43 36.194 13.701 17.196 1.00 1.00 O ATOM 631 CB THR A 43 38.597 13.456 14.964 1.00 1.00 C ATOM 632 OG1 THR A 43 39.054 13.916 16.228 1.00 1.00 O ATOM 633 CG2 THR A 43 38.785 14.558 13.920 1.00 1.00 C ATOM 0 H THR A 43 36.747 13.994 13.202 1.00 1.00 H new ATOM 0 HA THR A 43 37.013 12.073 15.434 1.00 1.00 H new ATOM 0 HB THR A 43 39.169 12.577 14.668 1.00 1.00 H new ATOM 0 HG1 THR A 43 40.004 14.148 16.168 1.00 1.00 H new ATOM 0 HG21 THR A 43 39.842 14.816 13.850 1.00 1.00 H new ATOM 0 HG22 THR A 43 38.433 14.205 12.951 1.00 1.00 H new ATOM 0 HG23 THR A 43 38.215 15.439 14.214 1.00 1.00 H new ATOM 641 N THR A 44 36.079 15.231 15.550 1.00 1.00 N ATOM 642 CA THR A 44 35.409 16.221 16.384 1.00 1.00 C ATOM 643 C THR A 44 33.950 15.836 16.605 1.00 1.00 C ATOM 644 O THR A 44 33.231 16.491 17.358 1.00 1.00 O ATOM 645 CB THR A 44 35.480 17.598 15.720 1.00 1.00 C ATOM 646 OG1 THR A 44 36.061 17.469 14.430 1.00 1.00 O ATOM 647 CG2 THR A 44 36.333 18.536 16.574 1.00 1.00 C ATOM 0 H THR A 44 36.255 15.532 14.591 1.00 1.00 H new ATOM 0 HA THR A 44 35.914 16.257 17.349 1.00 1.00 H new ATOM 0 HB THR A 44 34.475 18.010 15.628 1.00 1.00 H new ATOM 0 HG1 THR A 44 36.952 17.877 14.430 1.00 1.00 H new ATOM 0 HG21 THR A 44 36.382 19.516 16.099 1.00 1.00 H new ATOM 0 HG22 THR A 44 35.887 18.634 17.564 1.00 1.00 H new ATOM 0 HG23 THR A 44 37.339 18.128 16.669 1.00 1.00 H new ATOM 655 N GLY A 45 33.520 14.767 15.941 1.00 1.00 N ATOM 656 CA GLY A 45 32.144 14.302 16.071 1.00 1.00 C ATOM 657 C GLY A 45 32.057 13.117 17.026 1.00 1.00 C ATOM 658 O GLY A 45 30.980 12.780 17.517 1.00 1.00 O ATOM 0 H GLY A 45 34.100 14.211 15.312 1.00 1.00 H new ATOM 0 HA2 GLY A 45 31.515 15.114 16.435 1.00 1.00 H new ATOM 0 HA3 GLY A 45 31.759 14.014 15.093 1.00 1.00 H new ATOM 662 N ASN A 46 33.199 12.487 17.285 1.00 1.00 N ATOM 663 CA ASN A 46 33.241 11.339 18.183 1.00 1.00 C ATOM 664 C ASN A 46 34.455 11.420 19.102 1.00 1.00 C ATOM 665 O ASN A 46 34.353 11.179 20.305 1.00 1.00 O ATOM 666 CB ASN A 46 33.297 10.043 17.372 1.00 1.00 C ATOM 667 CG ASN A 46 34.745 9.588 17.220 1.00 1.00 C ATOM 668 OD1 ASN A 46 35.576 10.309 16.519 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 35.128 8.547 17.754 1.00 1.00 N flip ATOM 0 H ASN A 46 34.101 12.750 16.889 1.00 1.00 H new ATOM 0 HA ASN A 46 32.338 11.347 18.793 1.00 1.00 H new ATOM 0 HB2 ASN A 46 32.713 9.268 17.868 1.00 1.00 H new ATOM 0 HB3 ASN A 46 32.851 10.199 16.390 1.00 1.00 H new ATOM 0 HD21 ASN A 46 34.476 7.985 18.302 1.00 1.00 H new ATOM 0 HD22 ASN A 46 36.097 8.246 17.649 1.00 1.00 H new ATOM 676 N GLY A 47 35.604 11.762 18.528 1.00 1.00 N ATOM 677 CA GLY A 47 36.832 11.872 19.306 1.00 1.00 C ATOM 678 C GLY A 47 36.739 13.013 20.313 1.00 1.00 C ATOM 679 O GLY A 47 37.384 14.049 20.152 1.00 1.00 O ATOM 0 H GLY A 47 35.710 11.966 17.534 1.00 1.00 H new ATOM 0 HA2 GLY A 47 37.021 10.935 19.829 1.00 1.00 H new ATOM 0 HA3 GLY A 47 37.677 12.040 18.638 1.00 1.00 H new ATOM 683 N LEU A 48 35.933 12.816 21.351 1.00 1.00 N ATOM 684 CA LEU A 48 35.764 13.836 22.380 1.00 1.00 C ATOM 685 C LEU A 48 35.510 13.190 23.737 1.00 1.00 C ATOM 686 O LEU A 48 35.663 13.830 24.778 1.00 1.00 O ATOM 687 CB LEU A 48 34.589 14.749 22.019 1.00 1.00 C ATOM 688 CG LEU A 48 35.116 16.044 21.395 1.00 1.00 C ATOM 689 CD1 LEU A 48 33.983 16.746 20.645 1.00 1.00 C ATOM 690 CD2 LEU A 48 35.644 16.969 22.496 1.00 1.00 C ATOM 0 H LEU A 48 35.390 11.966 21.502 1.00 1.00 H new ATOM 0 HA LEU A 48 36.679 14.425 22.437 1.00 1.00 H new ATOM 0 HB2 LEU A 48 33.923 14.242 21.321 1.00 1.00 H new ATOM 0 HB3 LEU A 48 34.004 14.975 22.911 1.00 1.00 H new ATOM 0 HG LEU A 48 35.923 15.807 20.702 1.00 1.00 H new ATOM 0 HD11 LEU A 48 34.357 17.668 20.200 1.00 1.00 H new ATOM 0 HD12 LEU A 48 33.606 16.091 19.859 1.00 1.00 H new ATOM 0 HD13 LEU A 48 33.177 16.980 21.340 1.00 1.00 H new ATOM 0 HD21 LEU A 48 36.018 17.890 22.049 1.00 1.00 H new ATOM 0 HD22 LEU A 48 34.838 17.205 23.191 1.00 1.00 H new ATOM 0 HD23 LEU A 48 36.452 16.472 23.033 1.00 1.00 H new ATOM 702 N VAL A 49 35.121 11.919 23.720 1.00 1.00 N ATOM 703 CA VAL A 49 34.849 11.197 24.957 1.00 1.00 C ATOM 704 C VAL A 49 36.083 10.421 25.407 1.00 1.00 C ATOM 705 O VAL A 49 36.081 9.794 26.467 1.00 1.00 O ATOM 706 CB VAL A 49 33.683 10.228 24.750 1.00 1.00 C ATOM 707 CG1 VAL A 49 34.016 9.263 23.611 1.00 1.00 C ATOM 708 CG2 VAL A 49 33.447 9.434 26.036 1.00 1.00 C ATOM 0 H VAL A 49 34.988 11.371 22.870 1.00 1.00 H new ATOM 0 HA VAL A 49 34.588 11.921 25.728 1.00 1.00 H new ATOM 0 HB VAL A 49 32.784 10.791 24.498 1.00 1.00 H new ATOM 0 HG11 VAL A 49 33.185 8.573 23.464 1.00 1.00 H new ATOM 0 HG12 VAL A 49 34.186 9.827 22.694 1.00 1.00 H new ATOM 0 HG13 VAL A 49 34.915 8.700 23.862 1.00 1.00 H new ATOM 0 HG21 VAL A 49 32.617 8.743 25.890 1.00 1.00 H new ATOM 0 HG22 VAL A 49 34.347 8.872 26.287 1.00 1.00 H new ATOM 0 HG23 VAL A 49 33.209 10.120 26.849 1.00 1.00 H new ATOM 718 N LEU A 50 37.134 10.469 24.595 1.00 1.00 N ATOM 719 CA LEU A 50 38.371 9.767 24.918 1.00 1.00 C ATOM 720 C LEU A 50 39.581 10.651 24.630 1.00 1.00 C ATOM 721 O LEU A 50 40.724 10.227 24.794 1.00 1.00 O ATOM 722 CB LEU A 50 38.471 8.480 24.098 1.00 1.00 C ATOM 723 CG LEU A 50 38.449 8.821 22.608 1.00 1.00 C ATOM 724 CD1 LEU A 50 39.859 8.687 22.031 1.00 1.00 C ATOM 725 CD2 LEU A 50 37.508 7.858 21.879 1.00 1.00 C ATOM 0 H LEU A 50 37.155 10.983 23.714 1.00 1.00 H new ATOM 0 HA LEU A 50 38.360 9.521 25.980 1.00 1.00 H new ATOM 0 HB2 LEU A 50 39.390 7.948 24.347 1.00 1.00 H new ATOM 0 HB3 LEU A 50 37.642 7.816 24.342 1.00 1.00 H new ATOM 0 HG LEU A 50 38.098 9.845 22.476 1.00 1.00 H new ATOM 0 HD11 LEU A 50 39.842 8.930 20.969 1.00 1.00 H new ATOM 0 HD12 LEU A 50 40.531 9.371 22.549 1.00 1.00 H new ATOM 0 HD13 LEU A 50 40.211 7.664 22.163 1.00 1.00 H new ATOM 0 HD21 LEU A 50 37.491 8.100 20.816 1.00 1.00 H new ATOM 0 HD22 LEU A 50 37.859 6.835 22.013 1.00 1.00 H new ATOM 0 HD23 LEU A 50 36.502 7.952 22.288 1.00 1.00 H new ATOM 737 N TRP A 51 39.320 11.881 24.198 1.00 1.00 N ATOM 738 CA TRP A 51 40.397 12.815 23.890 1.00 1.00 C ATOM 739 C TRP A 51 40.727 13.671 25.108 1.00 1.00 C ATOM 740 O TRP A 51 41.751 13.469 25.762 1.00 1.00 O ATOM 741 CB TRP A 51 39.987 13.718 22.725 1.00 1.00 C ATOM 742 CG TRP A 51 40.772 14.988 22.779 1.00 1.00 C ATOM 743 CD1 TRP A 51 42.105 15.088 22.574 1.00 1.00 C ATOM 744 CD2 TRP A 51 40.298 16.340 23.052 1.00 1.00 C ATOM 745 NE1 TRP A 51 42.481 16.412 22.703 1.00 1.00 N ATOM 746 CE2 TRP A 51 41.402 17.224 22.998 1.00 1.00 C ATOM 747 CE3 TRP A 51 39.031 16.878 23.339 1.00 1.00 C ATOM 748 CZ2 TRP A 51 41.255 18.593 23.220 1.00 1.00 C ATOM 749 CZ3 TRP A 51 38.879 18.257 23.562 1.00 1.00 C ATOM 750 CH2 TRP A 51 39.987 19.112 23.503 1.00 1.00 C ATOM 0 H TRP A 51 38.381 12.252 24.054 1.00 1.00 H new ATOM 0 HA TRP A 51 41.282 12.242 23.612 1.00 1.00 H new ATOM 0 HB2 TRP A 51 40.163 13.209 21.777 1.00 1.00 H new ATOM 0 HB3 TRP A 51 38.920 13.935 22.777 1.00 1.00 H new ATOM 0 HD1 TRP A 51 42.768 14.267 22.346 1.00 1.00 H new ATOM 0 HE1 TRP A 51 43.438 16.749 22.594 1.00 1.00 H new ATOM 0 HE3 TRP A 51 38.170 16.228 23.388 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 42.113 19.247 23.174 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 37.901 18.660 23.780 1.00 1.00 H new ATOM 0 HH2 TRP A 51 39.863 20.171 23.676 1.00 1.00 H new ATOM 761 N THR A 52 39.854 14.626 25.408 1.00 1.00 N ATOM 762 CA THR A 52 40.063 15.508 26.551 1.00 1.00 C ATOM 763 C THR A 52 40.311 14.692 27.817 1.00 1.00 C ATOM 764 O THR A 52 41.121 15.070 28.662 1.00 1.00 O ATOM 765 CB THR A 52 38.841 16.406 26.752 1.00 1.00 C ATOM 766 OG1 THR A 52 38.976 17.123 27.970 1.00 1.00 O ATOM 767 CG2 THR A 52 37.576 15.547 26.799 1.00 1.00 C ATOM 0 H THR A 52 39.001 14.809 24.880 1.00 1.00 H new ATOM 0 HA THR A 52 40.938 16.127 26.352 1.00 1.00 H new ATOM 0 HB THR A 52 38.768 17.110 25.923 1.00 1.00 H new ATOM 0 HG1 THR A 52 38.559 18.005 27.878 1.00 1.00 H new ATOM 0 HG21 THR A 52 36.706 16.188 26.942 1.00 1.00 H new ATOM 0 HG22 THR A 52 37.473 14.999 25.862 1.00 1.00 H new ATOM 0 HG23 THR A 52 37.646 14.841 27.626 1.00 1.00 H new ATOM 775 N VAL A 53 39.607 13.572 27.939 1.00 1.00 N ATOM 776 CA VAL A 53 39.756 12.710 29.106 1.00 1.00 C ATOM 777 C VAL A 53 41.232 12.450 29.394 1.00 1.00 C ATOM 778 O VAL A 53 41.647 12.393 30.551 1.00 1.00 O ATOM 779 CB VAL A 53 39.039 11.380 28.868 1.00 1.00 C ATOM 780 CG1 VAL A 53 39.202 10.485 30.098 1.00 1.00 C ATOM 781 CG2 VAL A 53 37.552 11.641 28.621 1.00 1.00 C ATOM 0 H VAL A 53 38.932 13.241 27.249 1.00 1.00 H new ATOM 0 HA VAL A 53 39.312 13.213 29.965 1.00 1.00 H new ATOM 0 HB VAL A 53 39.471 10.884 27.999 1.00 1.00 H new ATOM 0 HG11 VAL A 53 38.691 9.537 29.929 1.00 1.00 H new ATOM 0 HG12 VAL A 53 40.261 10.300 30.275 1.00 1.00 H new ATOM 0 HG13 VAL A 53 38.770 10.980 30.968 1.00 1.00 H new ATOM 0 HG21 VAL A 53 37.040 10.694 28.451 1.00 1.00 H new ATOM 0 HG22 VAL A 53 37.120 12.136 29.491 1.00 1.00 H new ATOM 0 HG23 VAL A 53 37.435 12.279 27.745 1.00 1.00 H new ATOM 791 N PHE A 54 42.018 12.294 28.333 1.00 1.00 N ATOM 792 CA PHE A 54 43.446 12.041 28.485 1.00 1.00 C ATOM 793 C PHE A 54 44.169 13.305 28.938 1.00 1.00 C ATOM 794 O PHE A 54 45.281 13.241 29.463 1.00 1.00 O ATOM 795 CB PHE A 54 44.035 11.561 27.157 1.00 1.00 C ATOM 796 CG PHE A 54 45.237 10.689 27.425 1.00 1.00 C ATOM 797 CD1 PHE A 54 46.502 11.269 27.585 1.00 1.00 C ATOM 798 CD2 PHE A 54 45.089 9.299 27.514 1.00 1.00 C ATOM 799 CE1 PHE A 54 47.617 10.460 27.833 1.00 1.00 C ATOM 800 CE2 PHE A 54 46.205 8.490 27.763 1.00 1.00 C ATOM 801 CZ PHE A 54 47.468 9.070 27.922 1.00 1.00 C ATOM 0 H PHE A 54 41.694 12.338 27.367 1.00 1.00 H new ATOM 0 HA PHE A 54 43.581 11.269 29.242 1.00 1.00 H new ATOM 0 HB2 PHE A 54 43.286 11.003 26.595 1.00 1.00 H new ATOM 0 HB3 PHE A 54 44.322 12.416 26.544 1.00 1.00 H new ATOM 0 HD1 PHE A 54 46.617 12.341 27.517 1.00 1.00 H new ATOM 0 HD2 PHE A 54 44.114 8.851 27.391 1.00 1.00 H new ATOM 0 HE1 PHE A 54 48.592 10.907 27.956 1.00 1.00 H new ATOM 0 HE2 PHE A 54 46.090 7.418 27.832 1.00 1.00 H new ATOM 0 HZ PHE A 54 48.328 8.446 28.113 1.00 1.00 H new ATOM 811 N ARG A 55 43.531 14.452 28.731 1.00 1.00 N ATOM 812 CA ARG A 55 44.124 15.726 29.122 1.00 1.00 C ATOM 813 C ARG A 55 43.678 16.114 30.528 1.00 1.00 C ATOM 814 O ARG A 55 44.440 16.714 31.287 1.00 1.00 O ATOM 815 CB ARG A 55 43.713 16.818 28.134 1.00 1.00 C ATOM 816 CG ARG A 55 44.637 16.780 26.915 1.00 1.00 C ATOM 817 CD ARG A 55 44.553 15.406 26.253 1.00 1.00 C ATOM 818 NE ARG A 55 45.186 15.438 24.939 1.00 1.00 N ATOM 819 CZ ARG A 55 44.919 14.511 24.024 1.00 1.00 C ATOM 820 NH1 ARG A 55 44.079 13.550 24.294 1.00 1.00 N ATOM 821 NH2 ARG A 55 45.498 14.563 22.856 1.00 1.00 N ATOM 0 H ARG A 55 42.610 14.526 28.298 1.00 1.00 H new ATOM 0 HA ARG A 55 45.209 15.619 29.114 1.00 1.00 H new ATOM 0 HB2 ARG A 55 42.678 16.671 27.824 1.00 1.00 H new ATOM 0 HB3 ARG A 55 43.766 17.795 28.613 1.00 1.00 H new ATOM 0 HG2 ARG A 55 44.351 17.556 26.205 1.00 1.00 H new ATOM 0 HG3 ARG A 55 45.664 16.987 27.217 1.00 1.00 H new ATOM 0 HD2 ARG A 55 45.041 14.661 26.882 1.00 1.00 H new ATOM 0 HD3 ARG A 55 43.510 15.105 26.155 1.00 1.00 H new ATOM 0 HE ARG A 55 45.845 16.185 24.718 1.00 1.00 H new ATOM 0 HH11 ARG A 55 43.627 13.510 25.207 1.00 1.00 H new ATOM 0 HH12 ARG A 55 43.874 12.839 23.592 1.00 1.00 H new ATOM 0 HH21 ARG A 55 46.155 15.314 22.645 1.00 1.00 H new ATOM 0 HH22 ARG A 55 45.294 13.852 22.153 1.00 1.00 H new ATOM 835 N LYS A 56 42.441 15.770 30.868 1.00 1.00 N ATOM 836 CA LYS A 56 41.905 16.088 32.187 1.00 1.00 C ATOM 837 C LYS A 56 42.696 15.370 33.274 1.00 1.00 C ATOM 838 O LYS A 56 42.980 15.940 34.328 1.00 1.00 O ATOM 839 CB LYS A 56 40.433 15.675 32.265 1.00 1.00 C ATOM 840 CG LYS A 56 39.617 16.504 31.271 1.00 1.00 C ATOM 841 CD LYS A 56 39.056 17.740 31.977 1.00 1.00 C ATOM 842 CE LYS A 56 38.493 18.710 30.936 1.00 1.00 C ATOM 843 NZ LYS A 56 39.417 19.869 30.785 1.00 1.00 N ATOM 0 H LYS A 56 41.794 15.275 30.254 1.00 1.00 H new ATOM 0 HA LYS A 56 41.989 17.163 32.344 1.00 1.00 H new ATOM 0 HB2 LYS A 56 40.330 14.613 32.040 1.00 1.00 H new ATOM 0 HB3 LYS A 56 40.055 15.825 33.276 1.00 1.00 H new ATOM 0 HG2 LYS A 56 40.244 16.805 30.431 1.00 1.00 H new ATOM 0 HG3 LYS A 56 38.803 15.904 30.863 1.00 1.00 H new ATOM 0 HD2 LYS A 56 38.274 17.448 32.678 1.00 1.00 H new ATOM 0 HD3 LYS A 56 39.839 18.227 32.558 1.00 1.00 H new ATOM 0 HE2 LYS A 56 38.370 18.202 29.979 1.00 1.00 H new ATOM 0 HE3 LYS A 56 37.506 19.056 31.242 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 39.034 20.528 30.077 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 39.513 20.358 31.698 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 40.350 19.531 30.474 1.00 1.00 H new ATOM 857 N LYS A 57 43.048 14.115 33.012 1.00 1.00 N ATOM 858 CA LYS A 57 43.807 13.328 33.977 1.00 1.00 C ATOM 859 C LYS A 57 45.013 14.115 34.482 1.00 1.00 C ATOM 860 O LYS A 57 45.458 13.929 35.614 1.00 1.00 O ATOM 861 CB LYS A 57 44.279 12.023 33.331 1.00 1.00 C ATOM 862 CG LYS A 57 45.099 12.341 32.079 1.00 1.00 C ATOM 863 CD LYS A 57 46.553 11.922 32.301 1.00 1.00 C ATOM 864 CE LYS A 57 46.634 10.398 32.412 1.00 1.00 C ATOM 865 NZ LYS A 57 47.435 9.859 31.277 1.00 1.00 N ATOM 0 H LYS A 57 42.822 13.625 32.147 1.00 1.00 H new ATOM 0 HA LYS A 57 43.158 13.100 34.822 1.00 1.00 H new ATOM 0 HB2 LYS A 57 44.881 11.452 34.038 1.00 1.00 H new ATOM 0 HB3 LYS A 57 43.421 11.403 33.069 1.00 1.00 H new ATOM 0 HG2 LYS A 57 44.686 11.816 31.218 1.00 1.00 H new ATOM 0 HG3 LYS A 57 45.046 13.407 31.858 1.00 1.00 H new ATOM 0 HD2 LYS A 57 47.173 12.271 31.475 1.00 1.00 H new ATOM 0 HD3 LYS A 57 46.941 12.384 33.208 1.00 1.00 H new ATOM 0 HE2 LYS A 57 47.091 10.116 33.360 1.00 1.00 H new ATOM 0 HE3 LYS A 57 45.632 9.968 32.401 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 46.826 9.274 30.670 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 47.824 10.647 30.721 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 48.215 9.279 31.647 1.00 1.00 H new ATOM 879 N GLY A 58 45.536 14.993 33.633 1.00 1.00 N ATOM 880 CA GLY A 58 46.691 15.803 34.003 1.00 1.00 C ATOM 881 C GLY A 58 47.991 15.106 33.617 1.00 1.00 C ATOM 882 O GLY A 58 48.887 14.940 34.445 1.00 1.00 O ATOM 0 H GLY A 58 45.182 15.161 32.691 1.00 1.00 H new ATOM 0 HA2 GLY A 58 46.633 16.773 33.509 1.00 1.00 H new ATOM 0 HA3 GLY A 58 46.679 15.991 35.077 1.00 1.00 H new ATOM 886 N HIS A 59 48.088 14.701 32.355 1.00 1.00 N ATOM 887 CA HIS A 59 49.284 14.023 31.870 1.00 1.00 C ATOM 888 C HIS A 59 49.756 12.980 32.878 1.00 1.00 C ATOM 889 O HIS A 59 50.480 13.298 33.822 1.00 1.00 O ATOM 890 CB HIS A 59 50.400 15.041 31.628 1.00 1.00 C ATOM 891 CG HIS A 59 50.020 15.939 30.482 1.00 1.00 C ATOM 892 ND1 HIS A 59 48.806 16.234 29.911 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 50.960 16.669 29.771 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 48.988 17.132 28.863 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 50.303 17.360 28.822 1.00 1.00 N flip ATOM 0 H HIS A 59 47.358 14.829 31.654 1.00 1.00 H new ATOM 0 HA HIS A 59 49.039 13.522 30.933 1.00 1.00 H new ATOM 0 HB2 HIS A 59 50.568 15.633 32.528 1.00 1.00 H new ATOM 0 HB3 HIS A 59 51.335 14.526 31.406 1.00 1.00 H new ATOM 0 HD2 HIS A 59 52.026 16.681 29.947 1.00 1.00 H new ATOM 0 HE1 HIS A 59 48.229 17.554 28.221 1.00 1.00 H new ATOM 0 HE2 HIS A 59 50.755 17.983 28.152 1.00 1.00 H new ATOM 903 N HIS A 60 49.340 11.735 32.673 1.00 1.00 N ATOM 904 CA HIS A 60 49.726 10.653 33.571 1.00 1.00 C ATOM 905 C HIS A 60 49.063 10.826 34.933 1.00 1.00 C ATOM 906 O HIS A 60 48.399 11.831 35.189 1.00 1.00 O ATOM 907 CB HIS A 60 51.247 10.631 33.739 1.00 1.00 C ATOM 908 CG HIS A 60 51.743 9.216 33.631 1.00 1.00 C ATOM 909 ND1 HIS A 60 51.553 8.451 32.492 1.00 1.00 N ATOM 910 CD2 HIS A 60 52.425 8.413 34.513 1.00 1.00 C ATOM 911 CE1 HIS A 60 52.109 7.247 32.715 1.00 1.00 C ATOM 912 NE2 HIS A 60 52.654 7.170 33.931 1.00 1.00 N ATOM 0 H HIS A 60 48.740 11.451 31.899 1.00 1.00 H new ATOM 0 HA HIS A 60 49.396 9.709 33.137 1.00 1.00 H new ATOM 0 HB2 HIS A 60 51.717 11.252 32.976 1.00 1.00 H new ATOM 0 HB3 HIS A 60 51.523 11.051 34.706 1.00 1.00 H new ATOM 0 HD2 HIS A 60 52.736 8.702 35.506 1.00 1.00 H new ATOM 0 HE1 HIS A 60 52.114 6.440 31.997 1.00 1.00 H new ATOM 0 HE2 HIS A 60 53.135 6.371 34.345 1.00 1.00 H new ATOM 920 N HIS A 61 49.248 9.839 35.805 1.00 1.00 N ATOM 921 CA HIS A 61 48.663 9.893 37.140 1.00 1.00 C ATOM 922 C HIS A 61 49.630 10.544 38.123 1.00 1.00 C ATOM 923 O HIS A 61 50.847 10.439 37.972 1.00 1.00 O ATOM 924 CB HIS A 61 48.320 8.481 37.617 1.00 1.00 C ATOM 925 CG HIS A 61 47.799 7.673 36.460 1.00 1.00 C ATOM 926 ND1 HIS A 61 48.323 6.434 36.129 1.00 1.00 N ATOM 927 CD2 HIS A 61 46.800 7.914 35.550 1.00 1.00 C ATOM 928 CE1 HIS A 61 47.644 5.979 35.059 1.00 1.00 C ATOM 929 NE2 HIS A 61 46.704 6.843 34.666 1.00 1.00 N ATOM 0 H HIS A 61 49.794 8.999 35.613 1.00 1.00 H new ATOM 0 HA HIS A 61 47.753 10.491 37.094 1.00 1.00 H new ATOM 0 HB2 HIS A 61 49.204 8.003 38.039 1.00 1.00 H new ATOM 0 HB3 HIS A 61 47.573 8.525 38.409 1.00 1.00 H new ATOM 0 HD2 HIS A 61 46.183 8.800 35.524 1.00 1.00 H new ATOM 0 HE1 HIS A 61 47.836 5.032 34.577 1.00 1.00 H new ATOM 0 HE2 HIS A 61 46.055 6.740 33.886 1.00 1.00 H new ATOM 937 N HIS A 62 49.080 11.217 39.128 1.00 1.00 N ATOM 938 CA HIS A 62 49.904 11.882 40.131 1.00 1.00 C ATOM 939 C HIS A 62 49.116 12.089 41.421 1.00 1.00 C ATOM 940 O HIS A 62 48.577 13.168 41.663 1.00 1.00 O ATOM 941 CB HIS A 62 50.384 13.234 39.600 1.00 1.00 C ATOM 942 CG HIS A 62 49.194 14.099 39.286 1.00 1.00 C ATOM 943 ND1 HIS A 62 48.399 13.885 38.172 1.00 1.00 N ATOM 944 CD2 HIS A 62 48.652 15.183 39.930 1.00 1.00 C ATOM 945 CE1 HIS A 62 47.431 14.821 38.178 1.00 1.00 C ATOM 946 NE2 HIS A 62 47.539 15.637 39.230 1.00 1.00 N ATOM 0 H HIS A 62 48.075 11.316 39.269 1.00 1.00 H new ATOM 0 HA HIS A 62 50.766 11.249 40.344 1.00 1.00 H new ATOM 0 HB2 HIS A 62 51.018 13.723 40.340 1.00 1.00 H new ATOM 0 HB3 HIS A 62 50.990 13.091 38.705 1.00 1.00 H new ATOM 0 HD2 HIS A 62 49.032 15.618 40.843 1.00 1.00 H new ATOM 0 HE1 HIS A 62 46.662 14.902 37.425 1.00 1.00 H new ATOM 0 HE2 HIS A 62 46.935 16.424 39.469 1.00 1.00 H new ATOM 954 N HIS A 63 49.055 11.048 42.244 1.00 1.00 N ATOM 955 CA HIS A 63 48.330 11.127 43.508 1.00 1.00 C ATOM 956 C HIS A 63 48.903 10.138 44.518 1.00 1.00 C ATOM 957 O HIS A 63 48.159 9.476 45.241 1.00 1.00 O ATOM 958 CB HIS A 63 46.847 10.826 43.279 1.00 1.00 C ATOM 959 CG HIS A 63 46.712 9.607 42.409 1.00 1.00 C ATOM 960 ND1 HIS A 63 47.350 8.412 42.705 1.00 1.00 N ATOM 961 CD2 HIS A 63 46.016 9.382 41.247 1.00 1.00 C ATOM 962 CE1 HIS A 63 47.028 7.531 41.742 1.00 1.00 C ATOM 963 NE2 HIS A 63 46.218 8.070 40.828 1.00 1.00 N ATOM 0 H HIS A 63 49.495 10.146 42.061 1.00 1.00 H new ATOM 0 HA HIS A 63 48.438 12.136 43.905 1.00 1.00 H new ATOM 0 HB2 HIS A 63 46.347 10.662 44.233 1.00 1.00 H new ATOM 0 HB3 HIS A 63 46.360 11.679 42.806 1.00 1.00 H new ATOM 0 HD2 HIS A 63 45.405 10.112 40.736 1.00 1.00 H new ATOM 0 HE1 HIS A 63 47.382 6.511 41.712 1.00 1.00 H new ATOM 0 HE2 HIS A 63 45.830 7.618 40.000 1.00 1.00 H new ATOM 971 N HIS A 64 50.228 10.045 44.561 1.00 1.00 N ATOM 972 CA HIS A 64 50.889 9.132 45.486 1.00 1.00 C ATOM 973 C HIS A 64 50.377 9.345 46.907 1.00 1.00 C ATOM 974 O HIS A 64 50.196 8.362 47.605 1.00 1.00 O ATOM 975 CB HIS A 64 52.402 9.356 45.448 1.00 1.00 C ATOM 976 CG HIS A 64 52.984 8.649 44.255 1.00 1.00 C ATOM 977 ND1 HIS A 64 52.676 9.020 42.955 1.00 1.00 N ATOM 978 CD2 HIS A 64 53.855 7.594 44.146 1.00 1.00 C ATOM 979 CE1 HIS A 64 53.351 8.201 42.128 1.00 1.00 C ATOM 980 NE2 HIS A 64 54.085 7.313 42.803 1.00 1.00 N ATOM 981 OXT HIS A 64 50.173 10.491 47.276 1.00 1.00 O ATOM 0 H HIS A 64 50.861 10.586 43.971 1.00 1.00 H new ATOM 0 HA HIS A 64 50.665 8.110 45.181 1.00 1.00 H new ATOM 0 HB2 HIS A 64 52.621 10.422 45.395 1.00 1.00 H new ATOM 0 HB3 HIS A 64 52.859 8.982 46.364 1.00 1.00 H new ATOM 0 HD2 HIS A 64 54.295 7.063 44.977 1.00 1.00 H new ATOM 0 HE1 HIS A 64 53.305 8.255 41.050 1.00 1.00 H new ATOM 0 HE2 HIS A 64 54.686 6.585 42.417 1.00 1.00 H new TER 989 HIS A 64