USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 PHE N :NH3+ 148:sc= 0.0512 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 25:sc= 0.151 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 5:sc= 1.17 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 50.825 27.224 -23.560 1.00 0.00 N ATOM 2 CA PHE A 1 50.171 27.193 -22.234 1.00 0.00 C ATOM 3 C PHE A 1 51.207 26.641 -21.226 1.00 0.00 C ATOM 4 O PHE A 1 51.710 25.524 -21.409 1.00 0.00 O ATOM 5 CB PHE A 1 48.887 26.325 -22.242 1.00 0.00 C ATOM 6 CG PHE A 1 47.689 26.923 -23.016 1.00 0.00 C ATOM 7 CD1 PHE A 1 46.772 27.754 -22.380 1.00 0.00 C ATOM 8 CD2 PHE A 1 47.512 26.632 -24.364 1.00 0.00 C ATOM 9 CE1 PHE A 1 45.703 28.278 -23.080 1.00 0.00 C ATOM 10 CE2 PHE A 1 46.441 27.161 -25.057 1.00 0.00 C ATOM 11 CZ PHE A 1 45.537 27.982 -24.416 1.00 0.00 C ATOM 0 H1 PHE A 1 50.116 27.053 -24.301 1.00 0.00 H new ATOM 0 H2 PHE A 1 51.264 28.155 -23.709 1.00 0.00 H new ATOM 0 H3 PHE A 1 51.556 26.486 -23.604 1.00 0.00 H new ATOM 0 HA PHE A 1 49.853 28.197 -21.953 1.00 0.00 H new ATOM 0 HB2 PHE A 1 49.128 25.353 -22.673 1.00 0.00 H new ATOM 0 HB3 PHE A 1 48.581 26.149 -21.211 1.00 0.00 H new ATOM 0 HD1 PHE A 1 46.897 27.990 -21.334 1.00 0.00 H new ATOM 0 HD2 PHE A 1 48.216 25.989 -24.872 1.00 0.00 H new ATOM 0 HE1 PHE A 1 44.995 28.922 -22.579 1.00 0.00 H new ATOM 0 HE2 PHE A 1 46.311 26.931 -26.104 1.00 0.00 H new ATOM 0 HZ PHE A 1 44.700 28.393 -24.960 1.00 0.00 H new ATOM 23 N VAL A 2 51.501 27.436 -20.176 1.00 0.00 N ATOM 24 CA VAL A 2 52.476 27.069 -19.101 1.00 0.00 C ATOM 25 C VAL A 2 51.756 27.691 -17.863 1.00 0.00 C ATOM 26 O VAL A 2 51.806 28.915 -17.688 1.00 0.00 O ATOM 27 CB VAL A 2 53.965 27.548 -19.360 1.00 0.00 C ATOM 28 CG1 VAL A 2 54.951 27.245 -18.190 1.00 0.00 C ATOM 29 CG2 VAL A 2 54.607 26.988 -20.668 1.00 0.00 C ATOM 0 H VAL A 2 51.075 28.353 -20.040 1.00 0.00 H new ATOM 0 HA VAL A 2 52.672 26.001 -19.001 1.00 0.00 H new ATOM 0 HB VAL A 2 53.834 28.626 -19.455 1.00 0.00 H new ATOM 0 HG11 VAL A 2 55.946 27.605 -18.450 1.00 0.00 H new ATOM 0 HG12 VAL A 2 54.608 27.748 -17.286 1.00 0.00 H new ATOM 0 HG13 VAL A 2 54.989 26.170 -18.015 1.00 0.00 H new ATOM 0 HG21 VAL A 2 55.625 27.367 -20.765 1.00 0.00 H new ATOM 0 HG22 VAL A 2 54.628 25.899 -20.626 1.00 0.00 H new ATOM 0 HG23 VAL A 2 54.018 27.307 -21.528 1.00 0.00 H new ATOM 39 N ASN A 3 51.109 26.835 -17.042 1.00 0.00 N ATOM 40 CA ASN A 3 50.371 27.257 -15.821 1.00 0.00 C ATOM 41 C ASN A 3 51.324 27.070 -14.613 1.00 0.00 C ATOM 42 O ASN A 3 51.821 25.959 -14.385 1.00 0.00 O ATOM 43 CB ASN A 3 49.085 26.413 -15.633 1.00 0.00 C ATOM 44 CG ASN A 3 47.937 26.734 -16.607 1.00 0.00 C ATOM 45 OD1 ASN A 3 47.125 27.623 -16.355 1.00 0.00 O ATOM 46 ND2 ASN A 3 47.848 26.029 -17.725 1.00 0.00 N ATOM 0 H ASN A 3 51.081 25.828 -17.204 1.00 0.00 H new ATOM 0 HA ASN A 3 50.062 28.299 -15.909 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.344 25.359 -15.737 1.00 0.00 H new ATOM 0 HB3 ASN A 3 48.724 26.553 -14.614 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.099 26.220 -18.390 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.529 25.295 -17.921 1.00 0.00 H new ATOM 53 N GLN A 4 51.561 28.169 -13.864 1.00 0.00 N ATOM 54 CA GLN A 4 52.440 28.190 -12.665 1.00 0.00 C ATOM 55 C GLN A 4 51.592 28.947 -11.605 1.00 0.00 C ATOM 56 O GLN A 4 51.386 30.161 -11.736 1.00 0.00 O ATOM 57 CB GLN A 4 53.791 28.873 -13.031 1.00 0.00 C ATOM 58 CG GLN A 4 54.922 28.760 -11.987 1.00 0.00 C ATOM 59 CD GLN A 4 56.193 29.485 -12.444 1.00 0.00 C ATOM 60 OE1 GLN A 4 56.961 28.960 -13.248 1.00 0.00 O ATOM 61 NE2 GLN A 4 56.446 30.690 -11.955 1.00 0.00 N ATOM 0 H GLN A 4 51.146 29.077 -14.073 1.00 0.00 H new ATOM 0 HA GLN A 4 52.729 27.212 -12.279 1.00 0.00 H new ATOM 0 HB2 GLN A 4 54.147 28.445 -13.968 1.00 0.00 H new ATOM 0 HB3 GLN A 4 53.600 29.930 -13.215 1.00 0.00 H new ATOM 0 HG2 GLN A 4 54.585 29.180 -11.039 1.00 0.00 H new ATOM 0 HG3 GLN A 4 55.148 27.709 -11.808 1.00 0.00 H new ATOM 0 HE21 GLN A 4 55.802 31.116 -11.289 1.00 0.00 H new ATOM 0 HE22 GLN A 4 57.285 31.192 -12.245 1.00 0.00 H new ATOM 70 N HIS A 5 51.098 28.204 -10.591 1.00 0.00 N ATOM 71 CA HIS A 5 50.263 28.756 -9.486 1.00 0.00 C ATOM 72 C HIS A 5 50.717 28.024 -8.198 1.00 0.00 C ATOM 73 O HIS A 5 50.603 26.794 -8.109 1.00 0.00 O ATOM 74 CB HIS A 5 48.746 28.541 -9.729 1.00 0.00 C ATOM 75 CG HIS A 5 48.143 29.413 -10.820 1.00 0.00 C ATOM 76 ND1 HIS A 5 48.025 29.032 -12.145 1.00 0.00 N ATOM 77 CD2 HIS A 5 47.633 30.707 -10.633 1.00 0.00 C ATOM 78 CE1 HIS A 5 47.438 30.158 -12.660 1.00 0.00 C ATOM 79 NE2 HIS A 5 47.163 31.215 -11.832 1.00 0.00 N ATOM 0 H HIS A 5 51.264 27.201 -10.510 1.00 0.00 H new ATOM 0 HA HIS A 5 50.400 29.835 -9.413 1.00 0.00 H new ATOM 0 HB2 HIS A 5 48.579 27.495 -9.986 1.00 0.00 H new ATOM 0 HB3 HIS A 5 48.213 28.730 -8.797 1.00 0.00 H new ATOM 0 HD2 HIS A 5 47.610 31.231 -9.689 1.00 0.00 H new ATOM 0 HE1 HIS A 5 47.194 30.212 -13.711 1.00 0.00 H new ATOM 0 HE2 HIS A 5 46.735 32.117 -12.040 1.00 0.00 H new ATOM 88 N LEU A 6 51.245 28.797 -7.221 1.00 0.00 N ATOM 89 CA LEU A 6 51.735 28.277 -5.900 1.00 0.00 C ATOM 90 C LEU A 6 51.359 29.212 -4.706 1.00 0.00 C ATOM 91 O LEU A 6 50.740 28.727 -3.752 1.00 0.00 O ATOM 92 CB LEU A 6 53.256 27.862 -5.924 1.00 0.00 C ATOM 93 CG LEU A 6 53.700 26.599 -6.753 1.00 0.00 C ATOM 94 CD1 LEU A 6 55.217 26.627 -7.068 1.00 0.00 C ATOM 95 CD2 LEU A 6 53.333 25.235 -6.103 1.00 0.00 C ATOM 0 H LEU A 6 51.349 29.807 -7.317 1.00 0.00 H new ATOM 0 HA LEU A 6 51.193 27.348 -5.722 1.00 0.00 H new ATOM 0 HB2 LEU A 6 53.822 28.715 -6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 6 53.568 27.702 -4.892 1.00 0.00 H new ATOM 0 HG LEU A 6 53.126 26.670 -7.677 1.00 0.00 H new ATOM 0 HD11 LEU A 6 55.486 25.740 -7.641 1.00 0.00 H new ATOM 0 HD12 LEU A 6 55.452 27.519 -7.649 1.00 0.00 H new ATOM 0 HD13 LEU A 6 55.782 26.642 -6.136 1.00 0.00 H new ATOM 0 HD21 LEU A 6 53.677 24.423 -6.743 1.00 0.00 H new ATOM 0 HD22 LEU A 6 53.812 25.156 -5.127 1.00 0.00 H new ATOM 0 HD23 LEU A 6 52.252 25.169 -5.982 1.00 0.00 H new ATOM 107 N SER A 7 51.733 30.510 -4.764 1.00 0.00 N ATOM 108 CA SER A 7 51.456 31.529 -3.718 1.00 0.00 C ATOM 109 C SER A 7 50.984 32.842 -4.385 1.00 0.00 C ATOM 110 O SER A 7 51.625 33.309 -5.336 1.00 0.00 O ATOM 111 CB SER A 7 52.728 31.797 -2.899 1.00 0.00 C ATOM 112 OG SER A 7 53.792 32.261 -3.723 1.00 0.00 O ATOM 0 H SER A 7 52.249 30.891 -5.558 1.00 0.00 H new ATOM 0 HA SER A 7 50.675 31.157 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 7 52.516 32.536 -2.127 1.00 0.00 H new ATOM 0 HB3 SER A 7 53.033 30.883 -2.390 1.00 0.00 H new ATOM 0 HG SER A 7 53.423 32.683 -4.527 1.00 0.00 H new ATOM 118 N GLY A 8 49.890 33.423 -3.853 1.00 0.00 N ATOM 119 CA GLY A 8 49.305 34.682 -4.367 1.00 0.00 C ATOM 120 C GLY A 8 48.550 35.427 -3.261 1.00 0.00 C ATOM 121 O GLY A 8 47.337 35.232 -3.129 1.00 0.00 O ATOM 0 H GLY A 8 49.386 33.035 -3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.095 35.318 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 8 48.627 34.462 -5.191 1.00 0.00 H new ATOM 125 N SER A 9 49.287 36.259 -2.498 1.00 0.00 N ATOM 126 CA SER A 9 48.723 37.067 -1.380 1.00 0.00 C ATOM 127 C SER A 9 47.900 38.330 -1.754 1.00 0.00 C ATOM 128 O SER A 9 46.965 38.613 -0.998 1.00 0.00 O ATOM 129 CB SER A 9 49.860 37.438 -0.419 1.00 0.00 C ATOM 130 OG SER A 9 50.790 38.297 -1.064 1.00 0.00 O ATOM 0 H SER A 9 50.289 36.395 -2.633 1.00 0.00 H new ATOM 0 HA SER A 9 47.978 36.419 -0.919 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.453 37.930 0.465 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.365 36.535 -0.077 1.00 0.00 H new ATOM 0 HG SER A 9 51.509 38.528 -0.440 1.00 0.00 H new ATOM 136 N HIS A 10 48.197 39.076 -2.858 1.00 0.00 N ATOM 137 CA HIS A 10 47.432 40.300 -3.283 1.00 0.00 C ATOM 138 C HIS A 10 45.886 40.071 -3.468 1.00 0.00 C ATOM 139 O HIS A 10 45.113 40.840 -2.881 1.00 0.00 O ATOM 140 CB HIS A 10 48.149 40.943 -4.504 1.00 0.00 C ATOM 141 CG HIS A 10 47.748 42.380 -4.798 1.00 0.00 C ATOM 142 ND1 HIS A 10 48.318 43.489 -4.198 1.00 0.00 N ATOM 143 CD2 HIS A 10 46.754 42.770 -5.708 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.602 44.481 -4.814 1.00 0.00 C ATOM 145 NE2 HIS A 10 46.643 44.150 -5.734 1.00 0.00 N ATOM 0 H HIS A 10 48.972 38.850 -3.482 1.00 0.00 H new ATOM 0 HA HIS A 10 47.449 41.020 -2.465 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.225 40.909 -4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.946 40.337 -5.387 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.161 42.091 -6.303 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.792 45.517 -4.576 1.00 0.00 H new ATOM 0 HE2 HIS A 10 46.024 44.748 -6.281 1.00 0.00 H new ATOM 154 N LEU A 11 45.460 39.001 -4.202 1.00 0.00 N ATOM 155 CA LEU A 11 44.030 38.625 -4.409 1.00 0.00 C ATOM 156 C LEU A 11 43.379 38.250 -3.032 1.00 0.00 C ATOM 157 O LEU A 11 42.677 39.113 -2.511 1.00 0.00 O ATOM 158 CB LEU A 11 43.968 37.576 -5.591 1.00 0.00 C ATOM 159 CG LEU A 11 42.634 36.820 -5.944 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.526 37.723 -6.554 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.892 35.617 -6.888 1.00 0.00 C ATOM 0 H LEU A 11 46.109 38.369 -4.671 1.00 0.00 H new ATOM 0 HA LEU A 11 43.396 39.444 -4.748 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.287 38.096 -6.494 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.719 36.814 -5.380 1.00 0.00 H new ATOM 0 HG LEU A 11 42.261 36.466 -4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.642 37.121 -6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.267 38.510 -5.846 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.890 38.172 -7.478 1.00 0.00 H new ATOM 0 HD21 LEU A 11 41.948 35.119 -7.110 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.342 35.972 -7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.568 34.913 -6.403 1.00 0.00 H new ATOM 173 N VAL A 12 43.728 37.101 -2.399 1.00 0.00 N ATOM 174 CA VAL A 12 43.212 36.610 -1.058 1.00 0.00 C ATOM 175 C VAL A 12 43.252 37.691 0.077 1.00 0.00 C ATOM 176 O VAL A 12 42.465 37.528 1.013 1.00 0.00 O ATOM 177 CB VAL A 12 43.848 35.210 -0.630 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.085 34.484 0.521 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.092 34.142 -1.753 1.00 0.00 C ATOM 0 H VAL A 12 44.401 36.454 -2.809 1.00 0.00 H new ATOM 0 HA VAL A 12 42.149 36.421 -1.210 1.00 0.00 H new ATOM 0 HB VAL A 12 44.824 35.569 -0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.583 33.542 0.750 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.079 35.116 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.059 34.286 0.210 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.527 33.245 -1.313 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.144 33.890 -2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.775 34.548 -2.499 1.00 0.00 H new ATOM 189 N GLU A 13 44.162 38.702 0.073 1.00 0.00 N ATOM 190 CA GLU A 13 44.130 39.811 1.074 1.00 0.00 C ATOM 191 C GLU A 13 42.934 40.752 0.674 1.00 0.00 C ATOM 192 O GLU A 13 41.952 40.656 1.395 1.00 0.00 O ATOM 193 CB GLU A 13 45.466 40.574 1.296 1.00 0.00 C ATOM 194 CG GLU A 13 46.608 39.807 1.994 1.00 0.00 C ATOM 195 CD GLU A 13 47.854 40.669 2.134 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.733 40.735 1.276 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.873 41.352 3.321 1.00 0.00 O ATOM 0 H GLU A 13 44.921 38.775 -0.604 1.00 0.00 H new ATOM 0 HA GLU A 13 43.977 39.373 2.060 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.829 40.910 0.325 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.251 41.468 1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.278 39.479 2.980 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.847 38.910 1.423 1.00 0.00 H new ATOM 205 N ALA A 14 42.857 41.404 -0.520 1.00 0.00 N ATOM 206 CA ALA A 14 41.750 42.338 -0.933 1.00 0.00 C ATOM 207 C ALA A 14 40.252 42.114 -0.545 1.00 0.00 C ATOM 208 O ALA A 14 39.573 43.114 -0.287 1.00 0.00 O ATOM 209 CB ALA A 14 41.816 42.260 -2.483 1.00 0.00 C ATOM 0 H ALA A 14 43.571 41.299 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 14 41.955 43.262 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.049 42.905 -2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.798 42.588 -2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.647 41.232 -2.803 1.00 0.00 H new ATOM 215 N LEU A 15 39.760 40.864 -0.502 1.00 0.00 N ATOM 216 CA LEU A 15 38.344 40.505 -0.165 1.00 0.00 C ATOM 217 C LEU A 15 37.894 40.570 1.299 1.00 0.00 C ATOM 218 O LEU A 15 36.730 40.876 1.585 1.00 0.00 O ATOM 219 CB LEU A 15 37.957 39.110 -0.823 1.00 0.00 C ATOM 220 CG LEU A 15 38.861 37.818 -0.867 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.912 37.928 -1.996 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.513 37.455 0.496 1.00 0.00 C ATOM 0 H LEU A 15 40.337 40.047 -0.703 1.00 0.00 H new ATOM 0 HA LEU A 15 37.780 41.329 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.031 38.803 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.713 39.333 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 15 38.194 36.985 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.526 37.028 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.406 38.037 -2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.546 38.797 -1.819 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.118 36.556 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.146 38.278 0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.733 37.276 1.236 1.00 0.00 H new ATOM 234 N TYR A 16 38.839 40.304 2.184 1.00 0.00 N ATOM 235 CA TYR A 16 38.731 40.374 3.659 1.00 0.00 C ATOM 236 C TYR A 16 37.915 41.547 4.356 1.00 0.00 C ATOM 237 O TYR A 16 37.369 41.360 5.447 1.00 0.00 O ATOM 238 CB TYR A 16 40.277 40.439 3.937 1.00 0.00 C ATOM 239 CG TYR A 16 41.090 41.804 3.830 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.889 42.781 2.841 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.175 41.961 4.672 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.710 43.888 2.761 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.996 43.068 4.593 1.00 0.00 C ATOM 244 CZ TYR A 16 42.761 44.035 3.640 1.00 0.00 C ATOM 245 OH TYR A 16 43.580 45.129 3.555 1.00 0.00 O ATOM 0 H TYR A 16 39.770 40.012 1.887 1.00 0.00 H new ATOM 0 HA TYR A 16 38.132 39.566 4.079 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.433 40.057 4.946 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.751 39.735 3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.081 42.665 2.134 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.385 41.200 5.409 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.528 44.640 2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.823 43.176 5.279 1.00 0.00 H new ATOM 0 HH TYR A 16 44.269 45.077 4.250 1.00 0.00 H new ATOM 255 N LEU A 17 37.884 42.716 3.685 1.00 0.00 N ATOM 256 CA LEU A 17 37.252 43.985 4.091 1.00 0.00 C ATOM 257 C LEU A 17 35.714 44.016 3.830 1.00 0.00 C ATOM 258 O LEU A 17 34.976 44.279 4.785 1.00 0.00 O ATOM 259 CB LEU A 17 38.146 45.115 3.410 1.00 0.00 C ATOM 260 CG LEU A 17 38.689 46.292 4.300 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.822 45.871 5.287 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.193 47.470 3.428 1.00 0.00 C ATOM 0 H LEU A 17 38.336 42.803 2.775 1.00 0.00 H new ATOM 0 HA LEU A 17 37.247 44.148 5.169 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.005 44.625 2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.562 45.555 2.602 1.00 0.00 H new ATOM 0 HG LEU A 17 37.835 46.605 4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.142 46.738 5.864 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.448 45.103 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.668 45.478 4.723 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.562 48.268 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.999 47.125 2.780 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.373 47.847 2.817 1.00 0.00 H new ATOM 274 N VAL A 18 35.242 43.754 2.580 1.00 0.00 N ATOM 275 CA VAL A 18 33.785 43.726 2.198 1.00 0.00 C ATOM 276 C VAL A 18 33.190 42.323 2.633 1.00 0.00 C ATOM 277 O VAL A 18 32.244 42.340 3.427 1.00 0.00 O ATOM 278 CB VAL A 18 33.531 44.198 0.696 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.050 44.111 0.211 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.039 45.637 0.357 1.00 0.00 C ATOM 0 H VAL A 18 35.861 43.553 1.795 1.00 0.00 H new ATOM 0 HA VAL A 18 33.215 44.478 2.743 1.00 0.00 H new ATOM 0 HB VAL A 18 34.132 43.463 0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 18 31.985 44.454 -0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.707 43.078 0.273 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.423 44.740 0.843 1.00 0.00 H new ATOM 0 HG21 VAL A 18 33.820 45.864 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.537 46.361 0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.115 45.691 0.522 1.00 0.00 H new ATOM 290 N SER A 19 33.714 41.173 2.126 1.00 0.00 N ATOM 291 CA SER A 19 33.216 39.810 2.471 1.00 0.00 C ATOM 292 C SER A 19 33.471 39.314 3.933 1.00 0.00 C ATOM 293 O SER A 19 32.513 38.791 4.512 1.00 0.00 O ATOM 294 CB SER A 19 33.731 38.815 1.413 1.00 0.00 C ATOM 295 OG SER A 19 33.238 39.152 0.123 1.00 0.00 O ATOM 0 H SER A 19 34.493 41.164 1.467 1.00 0.00 H new ATOM 0 HA SER A 19 32.128 39.874 2.449 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.821 38.819 1.403 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.418 37.804 1.675 1.00 0.00 H new ATOM 0 HG SER A 19 33.577 38.510 -0.535 1.00 0.00 H new ATOM 301 N GLY A 20 34.694 39.463 4.508 1.00 0.00 N ATOM 302 CA GLY A 20 35.007 39.017 5.887 1.00 0.00 C ATOM 303 C GLY A 20 35.346 37.520 6.014 1.00 0.00 C ATOM 304 O GLY A 20 35.263 36.750 5.043 1.00 0.00 O ATOM 0 H GLY A 20 35.485 39.894 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.849 39.600 6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.155 39.239 6.529 1.00 0.00 H new ATOM 308 N GLU A 21 35.679 37.146 7.273 1.00 0.00 N ATOM 309 CA GLU A 21 36.062 35.744 7.661 1.00 0.00 C ATOM 310 C GLU A 21 34.818 34.780 7.708 1.00 0.00 C ATOM 311 O GLU A 21 34.306 34.372 8.759 1.00 0.00 O ATOM 312 CB GLU A 21 36.888 35.748 8.994 1.00 0.00 C ATOM 313 CG GLU A 21 38.344 36.282 8.995 1.00 0.00 C ATOM 314 CD GLU A 21 39.367 35.348 8.350 1.00 0.00 C ATOM 315 OE1 GLU A 21 39.804 34.338 8.900 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.731 35.773 7.100 1.00 0.00 O ATOM 0 H GLU A 21 35.693 37.799 8.056 1.00 0.00 H new ATOM 0 HA GLU A 21 36.710 35.341 6.883 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.327 36.332 9.723 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.917 34.722 9.362 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.366 37.239 8.473 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.646 36.474 10.025 1.00 0.00 H new ATOM 324 N ARG A 22 34.339 34.466 6.485 1.00 0.00 N ATOM 325 CA ARG A 22 33.176 33.599 6.150 1.00 0.00 C ATOM 326 C ARG A 22 33.240 33.225 4.625 1.00 0.00 C ATOM 327 O ARG A 22 32.943 32.062 4.330 1.00 0.00 O ATOM 328 CB ARG A 22 31.785 34.226 6.538 1.00 0.00 C ATOM 329 CG ARG A 22 30.537 33.305 6.614 1.00 0.00 C ATOM 330 CD ARG A 22 30.362 32.473 7.899 1.00 0.00 C ATOM 331 NE ARG A 22 29.125 31.654 7.821 1.00 0.00 N ATOM 332 CZ ARG A 22 28.442 31.124 8.869 1.00 0.00 C ATOM 333 NH1 ARG A 22 28.763 31.248 10.165 1.00 0.00 N ATOM 334 NH2 ARG A 22 27.360 30.423 8.585 1.00 0.00 N ATOM 0 H ARG A 22 34.782 34.835 5.643 1.00 0.00 H new ATOM 0 HA ARG A 22 33.251 32.696 6.756 1.00 0.00 H new ATOM 0 HB2 ARG A 22 31.900 34.705 7.511 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.568 35.015 5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 22 29.650 33.925 6.488 1.00 0.00 H new ATOM 0 HG3 ARG A 22 30.569 32.619 5.768 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.227 31.825 8.041 1.00 0.00 H new ATOM 0 HD3 ARG A 22 30.314 33.134 8.764 1.00 0.00 H new ATOM 0 HE ARG A 22 28.752 31.472 6.889 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.589 31.781 10.437 1.00 0.00 H new ATOM 0 HH12 ARG A 22 28.181 30.809 10.879 1.00 0.00 H new ATOM 0 HH21 ARG A 22 27.072 30.300 7.614 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.812 30.004 9.336 1.00 0.00 H new ATOM 348 N GLY A 23 33.585 34.169 3.697 1.00 0.00 N ATOM 349 CA GLY A 23 33.646 33.895 2.244 1.00 0.00 C ATOM 350 C GLY A 23 34.965 33.259 1.787 1.00 0.00 C ATOM 351 O GLY A 23 35.844 33.978 1.301 1.00 0.00 O ATOM 0 H GLY A 23 33.825 35.130 3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 23 32.822 33.234 1.974 1.00 0.00 H new ATOM 0 HA3 GLY A 23 33.497 34.829 1.701 1.00 0.00 H new ATOM 355 N PHE A 24 35.064 31.923 1.952 1.00 0.00 N ATOM 356 CA PHE A 24 36.252 31.117 1.556 1.00 0.00 C ATOM 357 C PHE A 24 35.687 29.768 1.044 1.00 0.00 C ATOM 358 O PHE A 24 35.049 29.032 1.810 1.00 0.00 O ATOM 359 CB PHE A 24 37.250 30.902 2.729 1.00 0.00 C ATOM 360 CG PHE A 24 38.092 32.147 3.090 1.00 0.00 C ATOM 361 CD1 PHE A 24 39.314 32.383 2.466 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.642 33.051 4.047 1.00 0.00 C ATOM 363 CE1 PHE A 24 40.060 33.499 2.788 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.395 34.165 4.363 1.00 0.00 C ATOM 365 CZ PHE A 24 39.601 34.390 3.734 1.00 0.00 C ATOM 0 H PHE A 24 34.319 31.363 2.367 1.00 0.00 H new ATOM 0 HA PHE A 24 36.829 31.636 0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.692 30.588 3.611 1.00 0.00 H new ATOM 0 HB3 PHE A 24 37.924 30.085 2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.681 31.688 1.725 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.699 32.881 4.545 1.00 0.00 H new ATOM 0 HE1 PHE A 24 41.006 33.674 2.297 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.038 34.863 5.106 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.185 35.264 3.982 1.00 0.00 H new ATOM 375 N PHE A 25 35.923 29.474 -0.253 1.00 0.00 N ATOM 376 CA PHE A 25 35.461 28.227 -0.935 1.00 0.00 C ATOM 377 C PHE A 25 36.650 27.483 -1.635 1.00 0.00 C ATOM 378 O PHE A 25 36.863 26.317 -1.282 1.00 0.00 O ATOM 379 CB PHE A 25 34.228 28.554 -1.832 1.00 0.00 C ATOM 380 CG PHE A 25 33.471 27.323 -2.378 1.00 0.00 C ATOM 381 CD1 PHE A 25 32.432 26.747 -1.654 1.00 0.00 C ATOM 382 CD2 PHE A 25 33.822 26.770 -3.606 1.00 0.00 C ATOM 383 CE1 PHE A 25 31.762 25.646 -2.150 1.00 0.00 C ATOM 384 CE2 PHE A 25 33.146 25.670 -4.095 1.00 0.00 C ATOM 385 CZ PHE A 25 32.118 25.108 -3.369 1.00 0.00 C ATOM 0 H PHE A 25 36.444 30.097 -0.870 1.00 0.00 H new ATOM 0 HA PHE A 25 35.105 27.496 -0.209 1.00 0.00 H new ATOM 0 HB2 PHE A 25 33.531 29.164 -1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 25 34.561 29.159 -2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 25 32.148 27.163 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 25 34.628 27.204 -4.180 1.00 0.00 H new ATOM 0 HE1 PHE A 25 30.957 25.205 -1.581 1.00 0.00 H new ATOM 0 HE2 PHE A 25 33.424 25.248 -5.050 1.00 0.00 H new ATOM 0 HZ PHE A 25 31.592 24.247 -3.754 1.00 0.00 H new ATOM 395 N TYR A 26 37.398 28.111 -2.587 1.00 0.00 N ATOM 396 CA TYR A 26 38.541 27.479 -3.306 1.00 0.00 C ATOM 397 C TYR A 26 39.847 27.536 -2.466 1.00 0.00 C ATOM 398 O TYR A 26 40.155 28.580 -1.882 1.00 0.00 O ATOM 399 CB TYR A 26 38.717 28.083 -4.724 1.00 0.00 C ATOM 400 CG TYR A 26 39.075 29.586 -4.862 1.00 0.00 C ATOM 401 CD1 TYR A 26 40.403 29.995 -4.885 1.00 0.00 C ATOM 402 CD2 TYR A 26 38.071 30.545 -4.931 1.00 0.00 C ATOM 403 CE1 TYR A 26 40.717 31.336 -4.985 1.00 0.00 C ATOM 404 CE2 TYR A 26 38.392 31.884 -5.032 1.00 0.00 C ATOM 405 CZ TYR A 26 39.713 32.280 -5.059 1.00 0.00 C ATOM 406 OH TYR A 26 40.029 33.609 -5.154 1.00 0.00 O ATOM 0 H TYR A 26 37.223 29.073 -2.877 1.00 0.00 H new ATOM 0 HA TYR A 26 38.308 26.423 -3.441 1.00 0.00 H new ATOM 0 HB2 TYR A 26 39.495 27.512 -5.231 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.790 27.914 -5.271 1.00 0.00 H new ATOM 0 HD1 TYR A 26 41.193 29.261 -4.824 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.035 30.241 -4.905 1.00 0.00 H new ATOM 0 HE1 TYR A 26 41.751 31.647 -5.005 1.00 0.00 H new ATOM 0 HE2 TYR A 26 37.607 32.623 -5.090 1.00 0.00 H new ATOM 0 HH TYR A 26 39.206 34.139 -5.198 1.00 0.00 H new ATOM 416 N THR A 27 40.607 26.410 -2.440 1.00 0.00 N ATOM 417 CA THR A 27 41.908 26.223 -1.702 1.00 0.00 C ATOM 418 C THR A 27 41.714 26.322 -0.134 1.00 0.00 C ATOM 419 O THR A 27 41.206 27.393 0.223 1.00 0.00 O ATOM 420 CB THR A 27 43.133 27.100 -2.134 1.00 0.00 C ATOM 421 OG1 THR A 27 42.784 28.468 -1.989 1.00 0.00 O ATOM 422 CG2 THR A 27 43.669 26.884 -3.561 1.00 0.00 C ATOM 0 H THR A 27 40.330 25.570 -2.948 1.00 0.00 H new ATOM 0 HA THR A 27 42.184 25.214 -2.007 1.00 0.00 H new ATOM 0 HB THR A 27 43.944 26.785 -1.478 1.00 0.00 H new ATOM 0 HG1 THR A 27 41.893 28.537 -1.588 1.00 0.00 H new ATOM 0 HG21 THR A 27 44.515 27.549 -3.737 1.00 0.00 H new ATOM 0 HG22 THR A 27 43.991 25.849 -3.676 1.00 0.00 H new ATOM 0 HG23 THR A 27 42.881 27.101 -4.282 1.00 0.00 H new ATOM 430 N PRO A 28 42.067 25.375 0.826 1.00 0.00 N ATOM 431 CA PRO A 28 41.793 25.565 2.281 1.00 0.00 C ATOM 432 C PRO A 28 42.764 26.574 2.968 1.00 0.00 C ATOM 433 O PRO A 28 43.949 26.619 2.615 1.00 0.00 O ATOM 434 CB PRO A 28 41.885 24.139 2.853 1.00 0.00 C ATOM 435 CG PRO A 28 42.821 23.363 1.930 1.00 0.00 C ATOM 436 CD PRO A 28 42.568 23.994 0.566 1.00 0.00 C ATOM 0 HA PRO A 28 40.820 26.022 2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 28 42.270 24.154 3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 28 40.901 23.671 2.890 1.00 0.00 H new ATOM 0 HG2 PRO A 28 43.863 23.466 2.234 1.00 0.00 H new ATOM 0 HG3 PRO A 28 42.593 22.297 1.929 1.00 0.00 H new ATOM 0 HD2 PRO A 28 43.483 24.018 -0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 28 41.837 23.416 0.000 1.00 0.00 H new ATOM 444 N LYS A 29 42.234 27.340 3.944 1.00 0.00 N ATOM 445 CA LYS A 29 43.000 28.355 4.716 1.00 0.00 C ATOM 446 C LYS A 29 42.670 28.041 6.202 1.00 0.00 C ATOM 447 O LYS A 29 41.517 28.204 6.621 1.00 0.00 O ATOM 448 CB LYS A 29 42.572 29.777 4.247 1.00 0.00 C ATOM 449 CG LYS A 29 43.452 30.952 4.742 1.00 0.00 C ATOM 450 CD LYS A 29 42.971 32.350 4.286 1.00 0.00 C ATOM 451 CE LYS A 29 43.829 33.542 4.760 1.00 0.00 C ATOM 452 NZ LYS A 29 43.572 33.948 6.158 1.00 0.00 N ATOM 0 H LYS A 29 41.256 27.275 4.225 1.00 0.00 H new ATOM 0 HA LYS A 29 44.080 28.324 4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 29 42.563 29.791 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 29 41.548 29.953 4.576 1.00 0.00 H new ATOM 0 HG2 LYS A 29 43.485 30.931 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 29 44.472 30.799 4.389 1.00 0.00 H new ATOM 0 HD2 LYS A 29 42.934 32.363 3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 29 41.951 32.497 4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 29 44.883 33.283 4.655 1.00 0.00 H new ATOM 0 HE3 LYS A 29 43.644 34.393 4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 44.184 34.752 6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 42.575 34.227 6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 43.776 33.151 6.794 1.00 0.00 H new ATOM 466 N ALA A 30 43.693 27.590 6.957 1.00 0.00 N ATOM 467 CA ALA A 30 43.565 27.239 8.391 1.00 0.00 C ATOM 468 C ALA A 30 43.871 28.445 9.280 1.00 0.00 C ATOM 469 O ALA A 30 44.924 29.098 9.101 1.00 0.00 O ATOM 470 CB ALA A 30 44.529 26.095 8.700 1.00 0.00 C ATOM 471 OXT ALA A 30 43.047 28.744 10.171 1.00 0.00 O ATOM 0 H ALA A 30 44.635 27.458 6.590 1.00 0.00 H new ATOM 0 HA ALA A 30 42.540 26.930 8.597 1.00 0.00 H new ATOM 0 HB1 ALA A 30 44.447 25.824 9.753 1.00 0.00 H new ATOM 0 HB2 ALA A 30 44.279 25.232 8.083 1.00 0.00 H new ATOM 0 HB3 ALA A 30 45.550 26.411 8.485 1.00 0.00 H new TER 477 ALA A 30