USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 TYR OH : rot -23:sc= 0.0555 USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= 0.0623 USER MOD Single : A 4 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.12) USER MOD Single : A 5 THR OG1 : rot -117:sc= 0.0684 USER MOD Single : A 15 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.27) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00926 X(o=-0.0093,f=-0.0093) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0283 X(o=-0.028,f=-0.18) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.857 K(o=0.86,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -79:sc= -0.0979 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 74:sc= 1.24 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -173:sc= 0 (180deg=-0.0576) USER MOD Single : A 49 MET CE :methyl -171:sc=-0.00659 (180deg=-0.237) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 31.642 35.991 27.786 1.00 0.00 N ATOM 30 CA VAL A 3 32.896 36.733 27.577 1.00 0.00 C ATOM 31 C VAL A 3 33.883 35.828 26.830 1.00 0.00 C ATOM 32 O VAL A 3 33.772 34.601 26.879 1.00 0.00 O ATOM 33 CB VAL A 3 33.512 37.176 28.934 1.00 0.00 C ATOM 34 CG1 VAL A 3 34.699 38.147 28.768 1.00 0.00 C ATOM 35 CG2 VAL A 3 32.472 37.865 29.838 1.00 0.00 C ATOM 0 HA VAL A 3 32.688 37.629 26.993 1.00 0.00 H new ATOM 0 HB VAL A 3 33.864 36.252 29.393 1.00 0.00 H new ATOM 0 HG11 VAL A 3 35.086 38.420 29.750 1.00 0.00 H new ATOM 0 HG12 VAL A 3 35.486 37.664 28.189 1.00 0.00 H new ATOM 0 HG13 VAL A 3 34.365 39.045 28.248 1.00 0.00 H new ATOM 0 HG21 VAL A 3 32.943 38.159 30.776 1.00 0.00 H new ATOM 0 HG22 VAL A 3 32.082 38.750 29.335 1.00 0.00 H new ATOM 0 HG23 VAL A 3 31.654 37.174 30.044 1.00 0.00 H new ATOM 45 N ASN A 4 34.878 36.425 26.167 1.00 0.00 N ATOM 46 CA ASN A 4 36.019 35.685 25.628 1.00 0.00 C ATOM 47 C ASN A 4 36.690 34.825 26.713 1.00 0.00 C ATOM 48 O ASN A 4 37.031 35.322 27.785 1.00 0.00 O ATOM 49 CB ASN A 4 37.067 36.651 25.062 1.00 0.00 C ATOM 50 CG ASN A 4 36.501 37.667 24.086 1.00 0.00 C ATOM 51 OD1 ASN A 4 36.423 38.853 24.390 1.00 0.00 O ATOM 52 ND2 ASN A 4 36.093 37.241 22.909 1.00 0.00 N ATOM 0 H ASN A 4 34.914 37.429 25.990 1.00 0.00 H new ATOM 0 HA ASN A 4 35.638 35.038 24.838 1.00 0.00 H new ATOM 0 HB2 ASN A 4 37.543 37.180 25.888 1.00 0.00 H new ATOM 0 HB3 ASN A 4 37.845 36.075 24.562 1.00 0.00 H new ATOM 0 HD21 ASN A 4 35.705 37.900 22.234 1.00 0.00 H new ATOM 0 HD22 ASN A 4 36.165 36.252 22.672 1.00 0.00 H new ATOM 59 N THR A 5 36.935 33.549 26.415 1.00 0.00 N ATOM 60 CA THR A 5 37.720 32.617 27.235 1.00 0.00 C ATOM 61 C THR A 5 38.751 31.961 26.352 1.00 0.00 C ATOM 62 O THR A 5 38.496 31.632 25.192 1.00 0.00 O ATOM 63 CB THR A 5 36.857 31.521 27.861 1.00 0.00 C ATOM 64 OG1 THR A 5 36.119 30.825 26.883 1.00 0.00 O ATOM 65 CG2 THR A 5 35.932 32.116 28.907 1.00 0.00 C ATOM 0 H THR A 5 36.579 33.116 25.563 1.00 0.00 H new ATOM 0 HA THR A 5 38.177 33.187 28.044 1.00 0.00 H new ATOM 0 HB THR A 5 37.520 30.804 28.344 1.00 0.00 H new ATOM 0 HG1 THR A 5 35.161 30.960 27.038 1.00 0.00 H new ATOM 0 HG21 THR A 5 35.323 31.326 29.346 1.00 0.00 H new ATOM 0 HG22 THR A 5 36.525 32.593 29.688 1.00 0.00 H new ATOM 0 HG23 THR A 5 35.284 32.857 28.440 1.00 0.00 H new ATOM 73 N GLY A 6 39.887 31.687 26.971 1.00 0.00 N ATOM 74 CA GLY A 6 40.795 30.638 26.559 1.00 0.00 C ATOM 75 C GLY A 6 40.536 29.344 27.321 1.00 0.00 C ATOM 76 O GLY A 6 41.443 28.837 27.973 1.00 0.00 O ATOM 0 H GLY A 6 40.208 32.201 27.792 1.00 0.00 H new ATOM 0 HA2 GLY A 6 40.685 30.460 25.489 1.00 0.00 H new ATOM 0 HA3 GLY A 6 41.823 30.960 26.725 1.00 0.00 H new ATOM 80 N LEU A 7 39.297 28.847 27.338 1.00 0.00 N ATOM 81 CA LEU A 7 38.961 27.558 27.960 1.00 0.00 C ATOM 82 C LEU A 7 39.125 26.406 26.934 1.00 0.00 C ATOM 83 O LEU A 7 39.340 26.700 25.752 1.00 0.00 O ATOM 84 CB LEU A 7 37.589 27.668 28.653 1.00 0.00 C ATOM 85 CG LEU A 7 37.713 28.207 30.102 1.00 0.00 C ATOM 86 CD1 LEU A 7 36.320 28.584 30.623 1.00 0.00 C ATOM 87 CD2 LEU A 7 38.320 27.181 31.081 1.00 0.00 C ATOM 0 H LEU A 7 38.497 29.324 26.922 1.00 0.00 H new ATOM 0 HA LEU A 7 39.659 27.300 28.757 1.00 0.00 H new ATOM 0 HB2 LEU A 7 36.942 28.328 28.075 1.00 0.00 H new ATOM 0 HB3 LEU A 7 37.112 26.688 28.670 1.00 0.00 H new ATOM 0 HG LEU A 7 38.380 29.068 30.057 1.00 0.00 H new ATOM 0 HD11 LEU A 7 36.403 28.963 31.641 1.00 0.00 H new ATOM 0 HD12 LEU A 7 35.888 29.354 29.983 1.00 0.00 H new ATOM 0 HD13 LEU A 7 35.678 27.703 30.615 1.00 0.00 H new ATOM 0 HD21 LEU A 7 38.380 27.620 32.077 1.00 0.00 H new ATOM 0 HD22 LEU A 7 37.690 26.292 31.113 1.00 0.00 H new ATOM 0 HD23 LEU A 7 39.320 26.905 30.746 1.00 0.00 H new ATOM 99 N PRO A 8 39.087 25.112 27.323 1.00 0.00 N ATOM 100 CA PRO A 8 39.185 24.011 26.355 1.00 0.00 C ATOM 101 C PRO A 8 37.852 23.833 25.588 1.00 0.00 C ATOM 102 O PRO A 8 37.054 24.768 25.509 1.00 0.00 O ATOM 103 CB PRO A 8 39.621 22.814 27.210 1.00 0.00 C ATOM 104 CG PRO A 8 38.842 23.058 28.491 1.00 0.00 C ATOM 105 CD PRO A 8 39.029 24.562 28.680 1.00 0.00 C ATOM 0 HA PRO A 8 39.903 24.174 25.551 1.00 0.00 H new ATOM 0 HB2 PRO A 8 39.361 21.862 26.747 1.00 0.00 H new ATOM 0 HB3 PRO A 8 40.698 22.802 27.380 1.00 0.00 H new ATOM 0 HG2 PRO A 8 37.792 22.785 28.391 1.00 0.00 H new ATOM 0 HG3 PRO A 8 39.241 22.487 29.329 1.00 0.00 H new ATOM 0 HD2 PRO A 8 38.204 24.994 29.246 1.00 0.00 H new ATOM 0 HD3 PRO A 8 39.943 24.779 29.233 1.00 0.00 H new ATOM 113 N ALA A 9 37.586 22.656 25.004 1.00 0.00 N ATOM 114 CA ALA A 9 36.428 22.406 24.124 1.00 0.00 C ATOM 115 C ALA A 9 35.053 22.308 24.835 1.00 0.00 C ATOM 116 O ALA A 9 34.065 21.868 24.242 1.00 0.00 O ATOM 117 CB ALA A 9 36.726 21.154 23.292 1.00 0.00 C ATOM 0 H ALA A 9 38.178 21.835 25.130 1.00 0.00 H new ATOM 0 HA ALA A 9 36.313 23.286 23.491 1.00 0.00 H new ATOM 0 HB1 ALA A 9 35.884 20.947 22.632 1.00 0.00 H new ATOM 0 HB2 ALA A 9 37.623 21.319 22.695 1.00 0.00 H new ATOM 0 HB3 ALA A 9 36.883 20.304 23.957 1.00 0.00 H new ATOM 123 N GLY A 10 34.985 22.709 26.106 1.00 0.00 N ATOM 124 CA GLY A 10 33.771 22.816 26.909 1.00 0.00 C ATOM 125 C GLY A 10 33.864 24.046 27.798 1.00 0.00 C ATOM 126 O GLY A 10 34.595 24.021 28.789 1.00 0.00 O ATOM 0 H GLY A 10 35.819 22.981 26.627 1.00 0.00 H new ATOM 0 HA2 GLY A 10 32.897 22.887 26.261 1.00 0.00 H new ATOM 0 HA3 GLY A 10 33.644 21.921 27.518 1.00 0.00 H new ATOM 130 N TRP A 11 33.171 25.112 27.398 1.00 0.00 N ATOM 131 CA TRP A 11 33.245 26.449 27.999 1.00 0.00 C ATOM 132 C TRP A 11 31.888 27.184 28.082 1.00 0.00 C ATOM 133 O TRP A 11 31.822 28.276 28.649 1.00 0.00 O ATOM 134 CB TRP A 11 34.300 27.263 27.231 1.00 0.00 C ATOM 135 CG TRP A 11 33.992 27.599 25.802 1.00 0.00 C ATOM 136 CD1 TRP A 11 34.201 26.788 24.740 1.00 0.00 C ATOM 137 CD2 TRP A 11 33.447 28.840 25.251 1.00 0.00 C ATOM 138 NE1 TRP A 11 33.806 27.423 23.579 1.00 0.00 N ATOM 139 CE2 TRP A 11 33.351 28.700 23.834 1.00 0.00 C ATOM 140 CE3 TRP A 11 33.032 30.072 25.805 1.00 0.00 C ATOM 141 CZ2 TRP A 11 32.874 29.732 23.011 1.00 0.00 C ATOM 142 CZ3 TRP A 11 32.552 31.115 24.988 1.00 0.00 C ATOM 143 CH2 TRP A 11 32.471 30.947 23.594 1.00 0.00 C ATOM 0 H TRP A 11 32.517 25.069 26.617 1.00 0.00 H new ATOM 0 HA TRP A 11 33.541 26.334 29.042 1.00 0.00 H new ATOM 0 HB2 TRP A 11 34.467 28.196 27.770 1.00 0.00 H new ATOM 0 HB3 TRP A 11 35.238 26.709 27.254 1.00 0.00 H new ATOM 0 HD1 TRP A 11 34.615 25.792 24.792 1.00 0.00 H new ATOM 0 HE1 TRP A 11 33.846 27.001 22.651 1.00 0.00 H new ATOM 0 HE3 TRP A 11 33.084 30.217 26.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 32.817 29.595 21.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 32.245 32.049 25.435 1.00 0.00 H new ATOM 0 HH2 TRP A 11 32.100 31.749 22.973 1.00 0.00 H new ATOM 154 N GLU A 12 30.808 26.582 27.570 1.00 0.00 N ATOM 155 CA GLU A 12 29.429 26.929 27.945 1.00 0.00 C ATOM 156 C GLU A 12 29.184 26.667 29.440 1.00 0.00 C ATOM 157 O GLU A 12 29.923 25.909 30.063 1.00 0.00 O ATOM 158 CB GLU A 12 28.426 26.135 27.081 1.00 0.00 C ATOM 159 CG GLU A 12 27.579 27.059 26.190 1.00 0.00 C ATOM 160 CD GLU A 12 26.342 27.613 26.898 1.00 0.00 C ATOM 161 OE1 GLU A 12 26.472 28.149 28.022 1.00 0.00 O ATOM 162 OE2 GLU A 12 25.223 27.484 26.341 1.00 0.00 O ATOM 0 H GLU A 12 30.865 25.834 26.878 1.00 0.00 H new ATOM 0 HA GLU A 12 29.280 27.993 27.763 1.00 0.00 H new ATOM 0 HB2 GLU A 12 28.968 25.425 26.456 1.00 0.00 H new ATOM 0 HB3 GLU A 12 27.770 25.554 27.729 1.00 0.00 H new ATOM 0 HG2 GLU A 12 28.197 27.890 25.849 1.00 0.00 H new ATOM 0 HG3 GLU A 12 27.266 26.509 25.302 1.00 0.00 H new ATOM 169 N VAL A 13 28.140 27.272 30.012 1.00 0.00 N ATOM 170 CA VAL A 13 27.845 27.235 31.457 1.00 0.00 C ATOM 171 C VAL A 13 26.500 26.581 31.772 1.00 0.00 C ATOM 172 O VAL A 13 25.545 26.656 30.991 1.00 0.00 O ATOM 173 CB VAL A 13 27.906 28.629 32.123 1.00 0.00 C ATOM 174 CG1 VAL A 13 29.362 29.109 32.242 1.00 0.00 C ATOM 175 CG2 VAL A 13 27.068 29.694 31.399 1.00 0.00 C ATOM 0 H VAL A 13 27.460 27.813 29.478 1.00 0.00 H new ATOM 0 HA VAL A 13 28.637 26.618 31.881 1.00 0.00 H new ATOM 0 HB VAL A 13 27.471 28.504 33.115 1.00 0.00 H new ATOM 0 HG11 VAL A 13 29.384 30.092 32.713 1.00 0.00 H new ATOM 0 HG12 VAL A 13 29.929 28.403 32.849 1.00 0.00 H new ATOM 0 HG13 VAL A 13 29.806 29.173 31.249 1.00 0.00 H new ATOM 0 HG21 VAL A 13 27.159 30.646 31.922 1.00 0.00 H new ATOM 0 HG22 VAL A 13 27.427 29.806 30.376 1.00 0.00 H new ATOM 0 HG23 VAL A 13 26.022 29.386 31.384 1.00 0.00 H new ATOM 185 N ARG A 14 26.453 25.950 32.951 1.00 0.00 N ATOM 186 CA ARG A 14 25.308 25.232 33.507 1.00 0.00 C ATOM 187 C ARG A 14 25.213 25.476 35.018 1.00 0.00 C ATOM 188 O ARG A 14 26.115 25.131 35.781 1.00 0.00 O ATOM 189 CB ARG A 14 25.502 23.729 33.260 1.00 0.00 C ATOM 190 CG ARG A 14 25.300 23.256 31.814 1.00 0.00 C ATOM 191 CD ARG A 14 23.816 23.168 31.448 1.00 0.00 C ATOM 192 NE ARG A 14 23.622 22.820 30.034 1.00 0.00 N ATOM 193 CZ ARG A 14 23.854 21.658 29.438 1.00 0.00 C ATOM 194 NH1 ARG A 14 24.296 20.598 30.077 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.631 21.554 28.150 1.00 0.00 N ATOM 0 H ARG A 14 27.260 25.927 33.575 1.00 0.00 H new ATOM 0 HA ARG A 14 24.395 25.586 33.029 1.00 0.00 H new ATOM 0 HB2 ARG A 14 26.510 23.456 33.574 1.00 0.00 H new ATOM 0 HB3 ARG A 14 24.810 23.183 33.901 1.00 0.00 H new ATOM 0 HG2 ARG A 14 25.802 23.943 31.133 1.00 0.00 H new ATOM 0 HG3 ARG A 14 25.766 22.279 31.682 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.331 22.421 32.076 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.333 24.123 31.657 1.00 0.00 H new ATOM 0 HE ARG A 14 23.264 23.565 29.436 1.00 0.00 H new ATOM 0 HH11 ARG A 14 24.477 20.646 31.080 1.00 0.00 H new ATOM 0 HH12 ARG A 14 24.458 19.728 29.570 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.286 22.358 27.626 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.803 20.669 27.672 1.00 0.00 H new ATOM 209 N HIS A 15 24.105 26.067 35.459 1.00 0.00 N ATOM 210 CA HIS A 15 23.802 26.293 36.877 1.00 0.00 C ATOM 211 C HIS A 15 23.378 25.012 37.632 1.00 0.00 C ATOM 212 O HIS A 15 23.025 23.994 37.031 1.00 0.00 O ATOM 213 CB HIS A 15 22.737 27.397 36.965 1.00 0.00 C ATOM 214 CG HIS A 15 21.464 27.067 36.238 1.00 0.00 C ATOM 215 ND1 HIS A 15 21.115 27.557 34.980 1.00 0.00 N ATOM 216 CD2 HIS A 15 20.466 26.261 36.694 1.00 0.00 C ATOM 217 CE1 HIS A 15 19.907 27.033 34.711 1.00 0.00 C ATOM 218 NE2 HIS A 15 19.495 26.247 35.719 1.00 0.00 N ATOM 0 H HIS A 15 23.377 26.410 34.832 1.00 0.00 H new ATOM 0 HA HIS A 15 24.715 26.610 37.382 1.00 0.00 H new ATOM 0 HB2 HIS A 15 22.508 27.586 38.014 1.00 0.00 H new ATOM 0 HB3 HIS A 15 23.149 28.320 36.558 1.00 0.00 H new ATOM 0 HD2 HIS A 15 20.441 25.735 37.637 1.00 0.00 H new ATOM 0 HE1 HIS A 15 19.345 27.219 33.808 1.00 0.00 H new ATOM 0 HE2 HIS A 15 18.616 25.730 35.755 1.00 0.00 H new ATOM 226 N SER A 16 23.365 25.081 38.962 1.00 0.00 N ATOM 227 CA SER A 16 22.926 24.011 39.866 1.00 0.00 C ATOM 228 C SER A 16 22.592 24.589 41.247 1.00 0.00 C ATOM 229 O SER A 16 23.395 25.320 41.831 1.00 0.00 O ATOM 230 CB SER A 16 24.039 22.959 39.996 1.00 0.00 C ATOM 231 OG SER A 16 23.742 21.954 40.953 1.00 0.00 O ATOM 0 H SER A 16 23.671 25.915 39.462 1.00 0.00 H new ATOM 0 HA SER A 16 22.031 23.543 39.456 1.00 0.00 H new ATOM 0 HB2 SER A 16 24.205 22.491 39.025 1.00 0.00 H new ATOM 0 HB3 SER A 16 24.969 23.454 40.274 1.00 0.00 H new ATOM 0 HG SER A 16 24.481 21.312 40.993 1.00 0.00 H new ATOM 237 N ASN A 17 21.425 24.244 41.801 1.00 0.00 N ATOM 238 CA ASN A 17 20.946 24.786 43.079 1.00 0.00 C ATOM 239 C ASN A 17 21.887 24.521 44.275 1.00 0.00 C ATOM 240 O ASN A 17 21.863 25.248 45.269 1.00 0.00 O ATOM 241 CB ASN A 17 19.565 24.178 43.347 1.00 0.00 C ATOM 242 CG ASN A 17 18.961 24.733 44.627 1.00 0.00 C ATOM 243 OD1 ASN A 17 18.640 25.912 44.724 1.00 0.00 O ATOM 244 ND2 ASN A 17 18.831 23.914 45.652 1.00 0.00 N ATOM 0 H ASN A 17 20.782 23.577 41.374 1.00 0.00 H new ATOM 0 HA ASN A 17 20.906 25.871 42.988 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.902 24.389 42.508 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.650 23.094 43.422 1.00 0.00 H new ATOM 0 HD21 ASN A 17 18.460 24.260 46.537 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.101 22.935 45.560 1.00 0.00 H new ATOM 251 N SER A 18 22.710 23.478 44.194 1.00 0.00 N ATOM 252 CA SER A 18 23.689 23.099 45.218 1.00 0.00 C ATOM 253 C SER A 18 24.902 24.046 45.309 1.00 0.00 C ATOM 254 O SER A 18 25.635 24.016 46.302 1.00 0.00 O ATOM 255 CB SER A 18 24.173 21.681 44.895 1.00 0.00 C ATOM 256 OG SER A 18 23.093 20.759 44.955 1.00 0.00 O ATOM 0 H SER A 18 22.716 22.851 43.389 1.00 0.00 H new ATOM 0 HA SER A 18 23.193 23.159 46.187 1.00 0.00 H new ATOM 0 HB2 SER A 18 24.621 21.661 43.901 1.00 0.00 H new ATOM 0 HB3 SER A 18 24.950 21.386 45.601 1.00 0.00 H new ATOM 0 HG SER A 18 23.419 19.859 44.745 1.00 0.00 H new ATOM 262 N LYS A 19 25.122 24.886 44.292 1.00 0.00 N ATOM 263 CA LYS A 19 26.315 25.723 44.119 1.00 0.00 C ATOM 264 C LYS A 19 26.042 27.219 44.361 1.00 0.00 C ATOM 265 O LYS A 19 24.886 27.664 44.390 1.00 0.00 O ATOM 266 CB LYS A 19 26.832 25.532 42.683 1.00 0.00 C ATOM 267 CG LYS A 19 27.187 24.081 42.331 1.00 0.00 C ATOM 268 CD LYS A 19 27.630 23.971 40.866 1.00 0.00 C ATOM 269 CE LYS A 19 29.026 24.534 40.581 1.00 0.00 C ATOM 270 NZ LYS A 19 30.120 23.670 41.082 1.00 0.00 N ATOM 0 H LYS A 19 24.447 25.006 43.537 1.00 0.00 H new ATOM 0 HA LYS A 19 27.051 25.411 44.860 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.074 25.888 41.985 1.00 0.00 H new ATOM 0 HB3 LYS A 19 27.715 26.155 42.541 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.984 23.728 42.985 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.324 23.438 42.504 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.608 22.922 40.571 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.906 24.494 40.240 1.00 0.00 H new ATOM 0 HE2 LYS A 19 29.143 24.670 39.506 1.00 0.00 H new ATOM 0 HE3 LYS A 19 29.113 25.520 41.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 31.037 24.106 40.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 30.031 23.560 42.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 30.061 22.736 40.628 1.00 0.00 H new ATOM 284 N ASN A 20 27.109 28.018 44.468 1.00 0.00 N ATOM 285 CA ASN A 20 27.023 29.489 44.469 1.00 0.00 C ATOM 286 C ASN A 20 27.194 30.128 43.068 1.00 0.00 C ATOM 287 O ASN A 20 26.977 31.332 42.920 1.00 0.00 O ATOM 288 CB ASN A 20 28.025 30.064 45.482 1.00 0.00 C ATOM 289 CG ASN A 20 29.431 30.227 44.918 1.00 0.00 C ATOM 290 OD1 ASN A 20 30.232 29.304 44.927 1.00 0.00 O ATOM 291 ND2 ASN A 20 29.757 31.390 44.390 1.00 0.00 N ATOM 0 H ASN A 20 28.062 27.665 44.557 1.00 0.00 H new ATOM 0 HA ASN A 20 26.009 29.750 44.772 1.00 0.00 H new ATOM 0 HB2 ASN A 20 27.665 31.033 45.827 1.00 0.00 H new ATOM 0 HB3 ASN A 20 28.065 29.410 46.353 1.00 0.00 H new ATOM 0 HD21 ASN A 20 30.683 31.524 43.985 1.00 0.00 H new ATOM 0 HD22 ASN A 20 29.083 32.155 44.386 1.00 0.00 H new ATOM 298 N LEU A 21 27.596 29.340 42.063 1.00 0.00 N ATOM 299 CA LEU A 21 27.864 29.746 40.676 1.00 0.00 C ATOM 300 C LEU A 21 27.829 28.501 39.754 1.00 0.00 C ATOM 301 O LEU A 21 27.902 27.384 40.276 1.00 0.00 O ATOM 302 CB LEU A 21 29.188 30.556 40.609 1.00 0.00 C ATOM 303 CG LEU A 21 30.495 29.764 40.372 1.00 0.00 C ATOM 304 CD1 LEU A 21 31.656 30.748 40.172 1.00 0.00 C ATOM 305 CD2 LEU A 21 30.848 28.813 41.525 1.00 0.00 C ATOM 0 H LEU A 21 27.752 28.342 42.204 1.00 0.00 H new ATOM 0 HA LEU A 21 27.087 30.416 40.309 1.00 0.00 H new ATOM 0 HB2 LEU A 21 29.092 31.294 39.812 1.00 0.00 H new ATOM 0 HB3 LEU A 21 29.293 31.108 41.543 1.00 0.00 H new ATOM 0 HG LEU A 21 30.333 29.152 39.485 1.00 0.00 H new ATOM 0 HD11 LEU A 21 32.579 30.193 40.005 1.00 0.00 H new ATOM 0 HD12 LEU A 21 31.452 31.381 39.308 1.00 0.00 H new ATOM 0 HD13 LEU A 21 31.763 31.370 41.061 1.00 0.00 H new ATOM 0 HD21 LEU A 21 31.775 28.289 41.294 1.00 0.00 H new ATOM 0 HD22 LEU A 21 30.974 29.386 42.444 1.00 0.00 H new ATOM 0 HD23 LEU A 21 30.045 28.088 41.657 1.00 0.00 H new ATOM 317 N PRO A 22 27.738 28.643 38.416 1.00 0.00 N ATOM 318 CA PRO A 22 27.647 27.505 37.504 1.00 0.00 C ATOM 319 C PRO A 22 28.971 26.738 37.362 1.00 0.00 C ATOM 320 O PRO A 22 30.050 27.253 37.660 1.00 0.00 O ATOM 321 CB PRO A 22 27.186 28.100 36.168 1.00 0.00 C ATOM 322 CG PRO A 22 27.733 29.523 36.197 1.00 0.00 C ATOM 323 CD PRO A 22 27.636 29.895 37.676 1.00 0.00 C ATOM 0 HA PRO A 22 26.950 26.758 37.884 1.00 0.00 H new ATOM 0 HB2 PRO A 22 27.580 27.537 35.322 1.00 0.00 H new ATOM 0 HB3 PRO A 22 26.100 28.090 36.079 1.00 0.00 H new ATOM 0 HG2 PRO A 22 28.760 29.569 35.835 1.00 0.00 H new ATOM 0 HG3 PRO A 22 27.145 30.195 35.572 1.00 0.00 H new ATOM 0 HD2 PRO A 22 28.435 30.581 37.958 1.00 0.00 H new ATOM 0 HD3 PRO A 22 26.693 30.398 37.890 1.00 0.00 H new ATOM 331 N TYR A 23 28.890 25.508 36.849 1.00 0.00 N ATOM 332 CA TYR A 23 30.034 24.786 36.267 1.00 0.00 C ATOM 333 C TYR A 23 30.081 24.969 34.741 1.00 0.00 C ATOM 334 O TYR A 23 29.065 25.255 34.104 1.00 0.00 O ATOM 335 CB TYR A 23 29.998 23.296 36.657 1.00 0.00 C ATOM 336 CG TYR A 23 28.713 22.553 36.334 1.00 0.00 C ATOM 337 CD1 TYR A 23 28.468 22.051 35.040 1.00 0.00 C ATOM 338 CD2 TYR A 23 27.764 22.341 37.351 1.00 0.00 C ATOM 339 CE1 TYR A 23 27.264 21.375 34.752 1.00 0.00 C ATOM 340 CE2 TYR A 23 26.562 21.669 37.077 1.00 0.00 C ATOM 341 CZ TYR A 23 26.294 21.209 35.771 1.00 0.00 C ATOM 342 OH TYR A 23 25.086 20.639 35.511 1.00 0.00 O ATOM 0 H TYR A 23 28.020 24.976 36.824 1.00 0.00 H new ATOM 0 HA TYR A 23 30.950 25.212 36.677 1.00 0.00 H new ATOM 0 HB2 TYR A 23 30.823 22.790 36.155 1.00 0.00 H new ATOM 0 HB3 TYR A 23 30.180 23.217 37.729 1.00 0.00 H new ATOM 0 HD1 TYR A 23 29.207 22.185 34.264 1.00 0.00 H new ATOM 0 HD2 TYR A 23 27.962 22.698 38.351 1.00 0.00 H new ATOM 0 HE1 TYR A 23 27.083 20.986 33.761 1.00 0.00 H new ATOM 0 HE2 TYR A 23 25.843 21.504 37.866 1.00 0.00 H new ATOM 0 HH TYR A 23 24.554 20.610 36.334 1.00 0.00 H new ATOM 352 N TYR A 24 31.258 24.784 34.138 1.00 0.00 N ATOM 353 CA TYR A 24 31.400 24.752 32.679 1.00 0.00 C ATOM 354 C TYR A 24 31.061 23.349 32.137 1.00 0.00 C ATOM 355 O TYR A 24 31.378 22.341 32.778 1.00 0.00 O ATOM 356 CB TYR A 24 32.816 25.177 32.262 1.00 0.00 C ATOM 357 CG TYR A 24 33.333 26.467 32.878 1.00 0.00 C ATOM 358 CD1 TYR A 24 32.848 27.713 32.433 1.00 0.00 C ATOM 359 CD2 TYR A 24 34.321 26.423 33.884 1.00 0.00 C ATOM 360 CE1 TYR A 24 33.345 28.907 32.993 1.00 0.00 C ATOM 361 CE2 TYR A 24 34.829 27.613 34.441 1.00 0.00 C ATOM 362 CZ TYR A 24 34.341 28.862 33.995 1.00 0.00 C ATOM 363 OH TYR A 24 34.829 30.016 34.528 1.00 0.00 O ATOM 0 H TYR A 24 32.135 24.653 34.643 1.00 0.00 H new ATOM 0 HA TYR A 24 30.696 25.463 32.246 1.00 0.00 H new ATOM 0 HB2 TYR A 24 33.506 24.373 32.519 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.838 25.281 31.177 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.094 27.753 31.661 1.00 0.00 H new ATOM 0 HD2 TYR A 24 34.691 25.469 34.230 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.964 29.859 32.655 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.589 27.571 35.207 1.00 0.00 H new ATOM 0 HH TYR A 24 34.694 30.751 33.894 1.00 0.00 H new ATOM 373 N PHE A 25 30.427 23.258 30.969 1.00 0.00 N ATOM 374 CA PHE A 25 29.944 22.001 30.386 1.00 0.00 C ATOM 375 C PHE A 25 30.634 21.667 29.058 1.00 0.00 C ATOM 376 O PHE A 25 30.938 22.557 28.265 1.00 0.00 O ATOM 377 CB PHE A 25 28.421 22.095 30.218 1.00 0.00 C ATOM 378 CG PHE A 25 27.772 20.782 29.825 1.00 0.00 C ATOM 379 CD1 PHE A 25 27.697 19.735 30.763 1.00 0.00 C ATOM 380 CD2 PHE A 25 27.274 20.589 28.520 1.00 0.00 C ATOM 381 CE1 PHE A 25 27.124 18.504 30.401 1.00 0.00 C ATOM 382 CE2 PHE A 25 26.685 19.360 28.168 1.00 0.00 C ATOM 383 CZ PHE A 25 26.614 18.317 29.107 1.00 0.00 C ATOM 0 H PHE A 25 30.229 24.072 30.387 1.00 0.00 H new ATOM 0 HA PHE A 25 30.193 21.183 31.062 1.00 0.00 H new ATOM 0 HB2 PHE A 25 27.981 22.443 31.153 1.00 0.00 H new ATOM 0 HB3 PHE A 25 28.193 22.845 29.460 1.00 0.00 H new ATOM 0 HD1 PHE A 25 28.080 19.878 31.762 1.00 0.00 H new ATOM 0 HD2 PHE A 25 27.344 21.383 27.791 1.00 0.00 H new ATOM 0 HE1 PHE A 25 27.076 17.700 31.120 1.00 0.00 H new ATOM 0 HE2 PHE A 25 26.287 19.218 27.174 1.00 0.00 H new ATOM 0 HZ PHE A 25 26.167 17.373 28.833 1.00 0.00 H new ATOM 393 N ASN A 26 30.857 20.374 28.802 1.00 0.00 N ATOM 394 CA ASN A 26 31.439 19.858 27.561 1.00 0.00 C ATOM 395 C ASN A 26 30.329 19.292 26.636 1.00 0.00 C ATOM 396 O ASN A 26 29.896 18.158 26.843 1.00 0.00 O ATOM 397 CB ASN A 26 32.499 18.816 27.949 1.00 0.00 C ATOM 398 CG ASN A 26 33.312 18.342 26.754 1.00 0.00 C ATOM 399 OD1 ASN A 26 34.253 18.998 26.327 1.00 0.00 O ATOM 400 ND2 ASN A 26 32.971 17.201 26.191 1.00 0.00 N ATOM 0 H ASN A 26 30.631 19.638 29.471 1.00 0.00 H new ATOM 0 HA ASN A 26 31.922 20.647 26.985 1.00 0.00 H new ATOM 0 HB2 ASN A 26 33.169 19.244 28.694 1.00 0.00 H new ATOM 0 HB3 ASN A 26 32.010 17.960 28.414 1.00 0.00 H new ATOM 0 HD21 ASN A 26 33.494 16.853 25.387 1.00 0.00 H new ATOM 0 HD22 ASN A 26 32.184 16.666 26.559 1.00 0.00 H new ATOM 407 N PRO A 27 29.837 20.047 25.629 1.00 0.00 N ATOM 408 CA PRO A 27 28.624 19.686 24.888 1.00 0.00 C ATOM 409 C PRO A 27 28.737 18.420 24.031 1.00 0.00 C ATOM 410 O PRO A 27 27.730 17.738 23.841 1.00 0.00 O ATOM 411 CB PRO A 27 28.270 20.909 24.036 1.00 0.00 C ATOM 412 CG PRO A 27 29.578 21.688 23.926 1.00 0.00 C ATOM 413 CD PRO A 27 30.261 21.390 25.257 1.00 0.00 C ATOM 0 HA PRO A 27 27.841 19.430 25.601 1.00 0.00 H new ATOM 0 HB2 PRO A 27 27.899 20.615 23.054 1.00 0.00 H new ATOM 0 HB3 PRO A 27 27.489 21.508 24.506 1.00 0.00 H new ATOM 0 HG2 PRO A 27 30.178 21.354 23.080 1.00 0.00 H new ATOM 0 HG3 PRO A 27 29.403 22.755 23.791 1.00 0.00 H new ATOM 0 HD2 PRO A 27 31.345 21.445 25.161 1.00 0.00 H new ATOM 0 HD3 PRO A 27 29.971 22.116 26.017 1.00 0.00 H new ATOM 421 N ALA A 28 29.922 18.073 23.513 1.00 0.00 N ATOM 422 CA ALA A 28 30.057 16.917 22.624 1.00 0.00 C ATOM 423 C ALA A 28 30.111 15.552 23.339 1.00 0.00 C ATOM 424 O ALA A 28 29.720 14.550 22.733 1.00 0.00 O ATOM 425 CB ALA A 28 31.286 17.136 21.750 1.00 0.00 C ATOM 0 H ALA A 28 30.793 18.573 23.693 1.00 0.00 H new ATOM 0 HA ALA A 28 29.150 16.859 22.022 1.00 0.00 H new ATOM 0 HB1 ALA A 28 31.410 16.288 21.077 1.00 0.00 H new ATOM 0 HB2 ALA A 28 31.159 18.047 21.166 1.00 0.00 H new ATOM 0 HB3 ALA A 28 32.169 17.230 22.381 1.00 0.00 H new ATOM 431 N THR A 29 30.527 15.516 24.615 1.00 0.00 N ATOM 432 CA THR A 29 30.613 14.301 25.450 1.00 0.00 C ATOM 433 C THR A 29 30.302 14.657 26.902 1.00 0.00 C ATOM 434 O THR A 29 30.967 15.534 27.448 1.00 0.00 O ATOM 435 CB THR A 29 32.010 13.656 25.393 1.00 0.00 C ATOM 436 OG1 THR A 29 32.511 13.588 24.075 1.00 0.00 O ATOM 437 CG2 THR A 29 31.964 12.227 25.939 1.00 0.00 C ATOM 0 H THR A 29 30.823 16.356 25.112 1.00 0.00 H new ATOM 0 HA THR A 29 29.889 13.586 25.059 1.00 0.00 H new ATOM 0 HB THR A 29 32.662 14.286 25.998 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.399 13.174 24.084 1.00 0.00 H new ATOM 0 HG21 THR A 29 32.960 11.787 25.891 1.00 0.00 H new ATOM 0 HG22 THR A 29 31.624 12.244 26.975 1.00 0.00 H new ATOM 0 HG23 THR A 29 31.275 11.631 25.341 1.00 0.00 H new ATOM 445 N ARG A 30 29.349 13.958 27.532 1.00 0.00 N ATOM 446 CA ARG A 30 28.859 14.193 28.903 1.00 0.00 C ATOM 447 C ARG A 30 30.001 14.295 29.935 1.00 0.00 C ATOM 448 O ARG A 30 30.518 13.270 30.395 1.00 0.00 O ATOM 449 CB ARG A 30 27.881 13.063 29.303 1.00 0.00 C ATOM 450 CG ARG A 30 26.572 13.026 28.494 1.00 0.00 C ATOM 451 CD ARG A 30 25.766 11.757 28.822 1.00 0.00 C ATOM 452 NE ARG A 30 24.511 11.691 28.053 1.00 0.00 N ATOM 453 CZ ARG A 30 23.672 10.662 27.978 1.00 0.00 C ATOM 454 NH1 ARG A 30 23.894 9.509 28.572 1.00 0.00 N ATOM 455 NH2 ARG A 30 22.574 10.792 27.272 1.00 0.00 N ATOM 0 H ARG A 30 28.874 13.176 27.081 1.00 0.00 H new ATOM 0 HA ARG A 30 28.345 15.154 28.905 1.00 0.00 H new ATOM 0 HB2 ARG A 30 28.389 12.105 29.190 1.00 0.00 H new ATOM 0 HB3 ARG A 30 27.636 13.171 30.360 1.00 0.00 H new ATOM 0 HG2 ARG A 30 25.975 13.910 28.718 1.00 0.00 H new ATOM 0 HG3 ARG A 30 26.797 13.055 27.428 1.00 0.00 H new ATOM 0 HD2 ARG A 30 26.371 10.876 28.606 1.00 0.00 H new ATOM 0 HD3 ARG A 30 25.540 11.735 29.888 1.00 0.00 H new ATOM 0 HE ARG A 30 24.259 12.524 27.521 1.00 0.00 H new ATOM 0 HH11 ARG A 30 24.742 9.374 29.122 1.00 0.00 H new ATOM 0 HH12 ARG A 30 23.218 8.751 28.483 1.00 0.00 H new ATOM 0 HH21 ARG A 30 22.377 11.671 26.793 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.918 10.014 27.202 1.00 0.00 H new ATOM 469 N GLU A 31 30.348 15.525 30.326 1.00 0.00 N ATOM 470 CA GLU A 31 31.392 15.884 31.300 1.00 0.00 C ATOM 471 C GLU A 31 31.283 17.373 31.695 1.00 0.00 C ATOM 472 O GLU A 31 30.794 18.201 30.925 1.00 0.00 O ATOM 473 CB GLU A 31 32.791 15.542 30.739 1.00 0.00 C ATOM 474 CG GLU A 31 34.003 15.882 31.625 1.00 0.00 C ATOM 475 CD GLU A 31 34.040 15.139 32.965 1.00 0.00 C ATOM 476 OE1 GLU A 31 33.130 15.329 33.809 1.00 0.00 O ATOM 477 OE2 GLU A 31 34.994 14.357 33.200 1.00 0.00 O ATOM 0 H GLU A 31 29.881 16.350 29.950 1.00 0.00 H new ATOM 0 HA GLU A 31 31.244 15.296 32.206 1.00 0.00 H new ATOM 0 HB2 GLU A 31 32.818 14.474 30.524 1.00 0.00 H new ATOM 0 HB3 GLU A 31 32.911 16.061 29.788 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.915 15.655 31.073 1.00 0.00 H new ATOM 0 HG3 GLU A 31 34.006 16.955 31.819 1.00 0.00 H new ATOM 484 N SER A 32 31.766 17.725 32.888 1.00 0.00 N ATOM 485 CA SER A 32 31.821 19.103 33.400 1.00 0.00 C ATOM 486 C SER A 32 33.216 19.485 33.934 1.00 0.00 C ATOM 487 O SER A 32 33.977 18.629 34.396 1.00 0.00 O ATOM 488 CB SER A 32 30.750 19.323 34.482 1.00 0.00 C ATOM 489 OG SER A 32 30.917 18.467 35.602 1.00 0.00 O ATOM 0 H SER A 32 32.141 17.042 33.546 1.00 0.00 H new ATOM 0 HA SER A 32 31.615 19.760 32.555 1.00 0.00 H new ATOM 0 HB2 SER A 32 30.784 20.360 34.815 1.00 0.00 H new ATOM 0 HB3 SER A 32 29.763 19.159 34.049 1.00 0.00 H new ATOM 0 HG SER A 32 30.213 18.648 36.260 1.00 0.00 H new ATOM 495 N ARG A 33 33.534 20.788 33.860 1.00 0.00 N ATOM 496 CA ARG A 33 34.814 21.418 34.216 1.00 0.00 C ATOM 497 C ARG A 33 34.572 22.564 35.216 1.00 0.00 C ATOM 498 O ARG A 33 33.557 23.257 35.157 1.00 0.00 O ATOM 499 CB ARG A 33 35.485 21.943 32.929 1.00 0.00 C ATOM 500 CG ARG A 33 37.005 22.190 33.012 1.00 0.00 C ATOM 501 CD ARG A 33 37.839 20.914 32.827 1.00 0.00 C ATOM 502 NE ARG A 33 37.655 20.352 31.478 1.00 0.00 N ATOM 503 CZ ARG A 33 38.018 19.147 31.066 1.00 0.00 C ATOM 504 NH1 ARG A 33 38.784 18.346 31.770 1.00 0.00 N ATOM 505 NH2 ARG A 33 37.610 18.692 29.905 1.00 0.00 N ATOM 0 H ARG A 33 32.857 21.475 33.527 1.00 0.00 H new ATOM 0 HA ARG A 33 35.472 20.690 34.690 1.00 0.00 H new ATOM 0 HB2 ARG A 33 35.296 21.229 32.127 1.00 0.00 H new ATOM 0 HB3 ARG A 33 35.000 22.877 32.645 1.00 0.00 H new ATOM 0 HG2 ARG A 33 37.290 22.916 32.250 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.242 22.633 33.979 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.893 21.138 32.991 1.00 0.00 H new ATOM 0 HD3 ARG A 33 37.550 20.175 33.575 1.00 0.00 H new ATOM 0 HE ARG A 33 37.201 20.953 30.790 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.130 18.643 32.683 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.033 17.427 31.404 1.00 0.00 H new ATOM 0 HH21 ARG A 33 37.010 19.267 29.314 1.00 0.00 H new ATOM 0 HH22 ARG A 33 37.893 17.763 29.593 1.00 0.00 H new ATOM 519 N TRP A 34 35.521 22.773 36.131 1.00 0.00 N ATOM 520 CA TRP A 34 35.284 23.471 37.409 1.00 0.00 C ATOM 521 C TRP A 34 36.311 24.578 37.701 1.00 0.00 C ATOM 522 O TRP A 34 35.961 25.614 38.258 1.00 0.00 O ATOM 523 CB TRP A 34 35.300 22.427 38.554 1.00 0.00 C ATOM 524 CG TRP A 34 35.263 20.981 38.147 1.00 0.00 C ATOM 525 CD1 TRP A 34 34.203 20.153 38.251 1.00 0.00 C ATOM 526 CD2 TRP A 34 36.299 20.212 37.459 1.00 0.00 C ATOM 527 NE1 TRP A 34 34.508 18.934 37.679 1.00 0.00 N ATOM 528 CE2 TRP A 34 35.783 18.921 37.150 1.00 0.00 C ATOM 529 CE3 TRP A 34 37.599 20.516 36.996 1.00 0.00 C ATOM 530 CZ2 TRP A 34 36.533 17.973 36.435 1.00 0.00 C ATOM 531 CZ3 TRP A 34 38.341 19.585 36.249 1.00 0.00 C ATOM 532 CH2 TRP A 34 37.814 18.312 35.973 1.00 0.00 C ATOM 0 H TRP A 34 36.485 22.462 36.011 1.00 0.00 H new ATOM 0 HA TRP A 34 34.315 23.965 37.337 1.00 0.00 H new ATOM 0 HB2 TRP A 34 36.197 22.590 39.151 1.00 0.00 H new ATOM 0 HB3 TRP A 34 34.446 22.620 39.203 1.00 0.00 H new ATOM 0 HD1 TRP A 34 33.259 20.405 38.712 1.00 0.00 H new ATOM 0 HE1 TRP A 34 33.869 18.140 37.651 1.00 0.00 H new ATOM 0 HE3 TRP A 34 38.030 21.481 37.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 36.127 16.991 36.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 39.323 19.850 35.885 1.00 0.00 H new ATOM 0 HH2 TRP A 34 38.393 17.597 35.407 1.00 0.00 H new ATOM 543 N GLU A 35 37.574 24.360 37.325 1.00 0.00 N ATOM 544 CA GLU A 35 38.717 25.256 37.539 1.00 0.00 C ATOM 545 C GLU A 35 39.669 25.106 36.332 1.00 0.00 C ATOM 546 O GLU A 35 39.687 24.007 35.759 1.00 0.00 O ATOM 547 CB GLU A 35 39.471 24.893 38.834 1.00 0.00 C ATOM 548 CG GLU A 35 38.625 24.974 40.112 1.00 0.00 C ATOM 549 CD GLU A 35 39.470 24.700 41.352 1.00 0.00 C ATOM 550 OE1 GLU A 35 39.641 23.513 41.725 1.00 0.00 O ATOM 551 OE2 GLU A 35 39.969 25.669 41.968 1.00 0.00 O ATOM 0 H GLU A 35 37.843 23.506 36.836 1.00 0.00 H new ATOM 0 HA GLU A 35 38.361 26.282 37.634 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.864 23.881 38.738 1.00 0.00 H new ATOM 0 HB3 GLU A 35 40.328 25.559 38.939 1.00 0.00 H new ATOM 0 HG2 GLU A 35 38.172 25.962 40.189 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.810 24.253 40.058 1.00 0.00 H new ATOM 558 N PRO A 36 40.438 26.149 35.942 1.00 0.00 N ATOM 559 CA PRO A 36 41.290 26.161 34.748 1.00 0.00 C ATOM 560 C PRO A 36 42.190 24.915 34.594 1.00 0.00 C ATOM 561 O PRO A 36 43.110 24.734 35.395 1.00 0.00 O ATOM 562 CB PRO A 36 42.116 27.450 34.846 1.00 0.00 C ATOM 563 CG PRO A 36 41.168 28.401 35.570 1.00 0.00 C ATOM 564 CD PRO A 36 40.424 27.483 36.539 1.00 0.00 C ATOM 0 HA PRO A 36 40.669 26.132 33.853 1.00 0.00 H new ATOM 0 HB2 PRO A 36 43.040 27.297 35.403 1.00 0.00 H new ATOM 0 HB3 PRO A 36 42.396 27.828 33.862 1.00 0.00 H new ATOM 0 HG2 PRO A 36 41.710 29.187 36.096 1.00 0.00 H new ATOM 0 HG3 PRO A 36 40.485 28.893 34.877 1.00 0.00 H new ATOM 0 HD2 PRO A 36 40.908 27.476 37.516 1.00 0.00 H new ATOM 0 HD3 PRO A 36 39.402 27.828 36.693 1.00 0.00 H new ATOM 572 N PRO A 37 41.952 24.059 33.575 1.00 0.00 N ATOM 573 CA PRO A 37 42.701 22.822 33.370 1.00 0.00 C ATOM 574 C PRO A 37 44.052 23.069 32.692 1.00 0.00 C ATOM 575 O PRO A 37 44.271 24.106 32.067 1.00 0.00 O ATOM 576 CB PRO A 37 41.790 21.948 32.509 1.00 0.00 C ATOM 577 CG PRO A 37 41.034 22.958 31.659 1.00 0.00 C ATOM 578 CD PRO A 37 40.851 24.132 32.618 1.00 0.00 C ATOM 0 HA PRO A 37 42.949 22.344 34.318 1.00 0.00 H new ATOM 0 HB2 PRO A 37 42.363 21.254 31.894 1.00 0.00 H new ATOM 0 HB3 PRO A 37 41.113 21.350 33.119 1.00 0.00 H new ATOM 0 HG2 PRO A 37 41.599 23.244 30.772 1.00 0.00 H new ATOM 0 HG3 PRO A 37 40.078 22.563 31.315 1.00 0.00 H new ATOM 0 HD2 PRO A 37 40.867 25.079 32.079 1.00 0.00 H new ATOM 0 HD3 PRO A 37 39.889 24.071 33.127 1.00 0.00 H new ATOM 586 N ALA A 38 44.946 22.079 32.767 1.00 0.00 N ATOM 587 CA ALA A 38 46.299 22.146 32.197 1.00 0.00 C ATOM 588 C ALA A 38 46.328 22.299 30.660 1.00 0.00 C ATOM 589 O ALA A 38 47.312 22.773 30.094 1.00 0.00 O ATOM 590 CB ALA A 38 47.038 20.876 32.636 1.00 0.00 C ATOM 0 H ALA A 38 44.749 21.193 33.233 1.00 0.00 H new ATOM 0 HA ALA A 38 46.787 23.046 32.570 1.00 0.00 H new ATOM 0 HB1 ALA A 38 48.050 20.886 32.232 1.00 0.00 H new ATOM 0 HB2 ALA A 38 47.082 20.838 33.724 1.00 0.00 H new ATOM 0 HB3 ALA A 38 46.508 19.999 32.264 1.00 0.00 H new ATOM 596 N ASP A 39 45.248 21.897 29.988 1.00 0.00 N ATOM 597 CA ASP A 39 45.105 21.844 28.527 1.00 0.00 C ATOM 598 C ASP A 39 44.533 23.140 27.903 1.00 0.00 C ATOM 599 O ASP A 39 44.349 23.219 26.688 1.00 0.00 O ATOM 600 CB ASP A 39 44.210 20.631 28.227 1.00 0.00 C ATOM 601 CG ASP A 39 44.142 20.277 26.743 1.00 0.00 C ATOM 602 OD1 ASP A 39 45.211 20.136 26.100 1.00 0.00 O ATOM 603 OD2 ASP A 39 43.015 20.084 26.225 1.00 0.00 O ATOM 0 H ASP A 39 44.405 21.583 30.470 1.00 0.00 H new ATOM 0 HA ASP A 39 46.090 21.747 28.070 1.00 0.00 H new ATOM 0 HB2 ASP A 39 44.582 19.769 28.781 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.203 20.834 28.591 1.00 0.00 H new ATOM 608 N THR A 40 44.213 24.145 28.728 1.00 0.00 N ATOM 609 CA THR A 40 43.482 25.374 28.357 1.00 0.00 C ATOM 610 C THR A 40 44.331 26.387 27.562 1.00 0.00 C ATOM 611 O THR A 40 45.452 26.073 27.170 1.00 0.00 O ATOM 612 CB THR A 40 42.850 25.887 29.652 1.00 0.00 C ATOM 613 OG1 THR A 40 41.671 26.563 29.382 1.00 0.00 O ATOM 614 CG2 THR A 40 43.726 26.777 30.522 1.00 0.00 C ATOM 0 H THR A 40 44.465 24.128 29.716 1.00 0.00 H new ATOM 0 HA THR A 40 42.694 25.174 27.631 1.00 0.00 H new ATOM 0 HB THR A 40 42.680 24.979 30.231 1.00 0.00 H new ATOM 0 HG1 THR A 40 41.877 27.468 29.068 1.00 0.00 H new ATOM 0 HG21 THR A 40 43.170 27.078 31.410 1.00 0.00 H new ATOM 0 HG22 THR A 40 44.619 26.228 30.821 1.00 0.00 H new ATOM 0 HG23 THR A 40 44.017 27.664 29.959 1.00 0.00 H new ATOM 622 N ASP A 41 43.814 27.591 27.284 1.00 0.00 N ATOM 623 CA ASP A 41 44.499 28.690 26.579 1.00 0.00 C ATOM 624 C ASP A 41 44.602 29.923 27.490 1.00 0.00 C ATOM 625 O ASP A 41 44.066 30.993 27.218 1.00 0.00 O ATOM 626 CB ASP A 41 43.796 29.042 25.254 1.00 0.00 C ATOM 627 CG ASP A 41 44.714 29.824 24.307 1.00 0.00 C ATOM 628 OD1 ASP A 41 44.798 31.067 24.384 1.00 0.00 O ATOM 629 OD2 ASP A 41 45.359 29.179 23.449 1.00 0.00 O ATOM 0 H ASP A 41 42.863 27.840 27.556 1.00 0.00 H new ATOM 0 HA ASP A 41 45.505 28.353 26.330 1.00 0.00 H new ATOM 0 HB2 ASP A 41 43.466 28.126 24.764 1.00 0.00 H new ATOM 0 HB3 ASP A 41 42.903 29.632 25.463 1.00 0.00 H new ATOM 634 N MET A 42 45.274 29.756 28.622 1.00 0.00 N ATOM 635 CA MET A 42 45.715 30.821 29.523 1.00 0.00 C ATOM 636 C MET A 42 46.059 32.138 28.810 1.00 0.00 C ATOM 637 O MET A 42 45.523 33.163 29.214 1.00 0.00 O ATOM 638 CB MET A 42 46.863 30.303 30.395 1.00 0.00 C ATOM 639 CG MET A 42 46.309 29.218 31.327 1.00 0.00 C ATOM 640 SD MET A 42 47.507 28.631 32.550 1.00 0.00 S ATOM 641 CE MET A 42 46.401 27.526 33.465 1.00 0.00 C ATOM 0 H MET A 42 45.541 28.830 28.956 1.00 0.00 H new ATOM 0 HA MET A 42 44.873 31.083 30.163 1.00 0.00 H new ATOM 0 HB2 MET A 42 47.660 29.897 29.772 1.00 0.00 H new ATOM 0 HB3 MET A 42 47.296 31.117 30.976 1.00 0.00 H new ATOM 0 HG2 MET A 42 45.434 29.609 31.847 1.00 0.00 H new ATOM 0 HG3 MET A 42 45.972 28.373 30.727 1.00 0.00 H new ATOM 0 HE1 MET A 42 46.951 27.053 34.279 1.00 0.00 H new ATOM 0 HE2 MET A 42 45.570 28.100 33.874 1.00 0.00 H new ATOM 0 HE3 MET A 42 46.016 26.759 32.793 1.00 0.00 H new ATOM 651 N GLU A 43 46.816 32.132 27.710 1.00 0.00 N ATOM 652 CA GLU A 43 47.151 33.337 26.930 1.00 0.00 C ATOM 653 C GLU A 43 45.921 34.165 26.493 1.00 0.00 C ATOM 654 O GLU A 43 45.972 35.397 26.506 1.00 0.00 O ATOM 655 CB GLU A 43 47.961 32.907 25.697 1.00 0.00 C ATOM 656 CG GLU A 43 48.859 34.007 25.116 1.00 0.00 C ATOM 657 CD GLU A 43 50.020 34.355 26.047 1.00 0.00 C ATOM 658 OE1 GLU A 43 50.915 33.503 26.271 1.00 0.00 O ATOM 659 OE2 GLU A 43 50.054 35.492 26.574 1.00 0.00 O ATOM 0 H GLU A 43 47.222 31.279 27.326 1.00 0.00 H new ATOM 0 HA GLU A 43 47.730 33.993 27.579 1.00 0.00 H new ATOM 0 HB2 GLU A 43 48.581 32.052 25.965 1.00 0.00 H new ATOM 0 HB3 GLU A 43 47.271 32.571 24.923 1.00 0.00 H new ATOM 0 HG2 GLU A 43 49.253 33.682 24.153 1.00 0.00 H new ATOM 0 HG3 GLU A 43 48.263 34.901 24.931 1.00 0.00 H new ATOM 666 N THR A 44 44.805 33.508 26.149 1.00 0.00 N ATOM 667 CA THR A 44 43.495 34.133 25.887 1.00 0.00 C ATOM 668 C THR A 44 42.693 34.332 27.173 1.00 0.00 C ATOM 669 O THR A 44 41.928 35.291 27.260 1.00 0.00 O ATOM 670 CB THR A 44 42.712 33.297 24.863 1.00 0.00 C ATOM 671 OG1 THR A 44 43.504 33.190 23.704 1.00 0.00 O ATOM 672 CG2 THR A 44 41.377 33.925 24.460 1.00 0.00 C ATOM 0 H THR A 44 44.785 32.494 26.041 1.00 0.00 H new ATOM 0 HA THR A 44 43.668 35.125 25.470 1.00 0.00 H new ATOM 0 HB THR A 44 42.494 32.334 25.324 1.00 0.00 H new ATOM 0 HG1 THR A 44 44.244 32.570 23.870 1.00 0.00 H new ATOM 0 HG21 THR A 44 40.877 33.283 23.735 1.00 0.00 H new ATOM 0 HG22 THR A 44 40.746 34.036 25.342 1.00 0.00 H new ATOM 0 HG23 THR A 44 41.555 34.904 24.015 1.00 0.00 H new ATOM 680 N LEU A 45 42.884 33.507 28.212 1.00 0.00 N ATOM 681 CA LEU A 45 42.216 33.733 29.500 1.00 0.00 C ATOM 682 C LEU A 45 42.791 34.912 30.252 1.00 0.00 C ATOM 683 O LEU A 45 42.178 35.341 31.222 1.00 0.00 O ATOM 684 CB LEU A 45 42.324 32.545 30.462 1.00 0.00 C ATOM 685 CG LEU A 45 41.513 31.328 30.066 1.00 0.00 C ATOM 686 CD1 LEU A 45 41.914 30.135 30.949 1.00 0.00 C ATOM 687 CD2 LEU A 45 39.996 31.484 30.127 1.00 0.00 C ATOM 0 H LEU A 45 43.489 32.686 28.187 1.00 0.00 H new ATOM 0 HA LEU A 45 41.178 33.904 29.216 1.00 0.00 H new ATOM 0 HB2 LEU A 45 43.372 32.255 30.542 1.00 0.00 H new ATOM 0 HB3 LEU A 45 42.006 32.869 31.453 1.00 0.00 H new ATOM 0 HG LEU A 45 41.751 31.172 29.014 1.00 0.00 H new ATOM 0 HD11 LEU A 45 41.331 29.259 30.664 1.00 0.00 H new ATOM 0 HD12 LEU A 45 42.975 29.924 30.815 1.00 0.00 H new ATOM 0 HD13 LEU A 45 41.721 30.375 31.995 1.00 0.00 H new ATOM 0 HD21 LEU A 45 39.522 30.551 29.822 1.00 0.00 H new ATOM 0 HD22 LEU A 45 39.696 31.728 31.146 1.00 0.00 H new ATOM 0 HD23 LEU A 45 39.685 32.285 29.456 1.00 0.00 H new ATOM 699 N LYS A 46 43.954 35.444 29.890 1.00 0.00 N ATOM 700 CA LYS A 46 44.515 36.520 30.693 1.00 0.00 C ATOM 701 C LYS A 46 43.676 37.819 30.590 1.00 0.00 C ATOM 702 O LYS A 46 43.747 38.673 31.479 1.00 0.00 O ATOM 703 CB LYS A 46 45.990 36.747 30.313 1.00 0.00 C ATOM 704 CG LYS A 46 47.012 36.237 31.339 1.00 0.00 C ATOM 705 CD LYS A 46 47.268 34.722 31.345 1.00 0.00 C ATOM 706 CE LYS A 46 46.169 33.864 31.997 1.00 0.00 C ATOM 707 NZ LYS A 46 46.188 33.964 33.473 1.00 0.00 N ATOM 0 H LYS A 46 44.506 35.162 29.080 1.00 0.00 H new ATOM 0 HA LYS A 46 44.478 36.222 31.741 1.00 0.00 H new ATOM 0 HB2 LYS A 46 46.182 36.259 29.358 1.00 0.00 H new ATOM 0 HB3 LYS A 46 46.150 37.815 30.163 1.00 0.00 H new ATOM 0 HG2 LYS A 46 47.960 36.744 31.160 1.00 0.00 H new ATOM 0 HG3 LYS A 46 46.676 36.532 32.333 1.00 0.00 H new ATOM 0 HD2 LYS A 46 47.400 34.390 30.315 1.00 0.00 H new ATOM 0 HD3 LYS A 46 48.208 34.533 31.864 1.00 0.00 H new ATOM 0 HE2 LYS A 46 45.194 34.180 31.625 1.00 0.00 H new ATOM 0 HE3 LYS A 46 46.300 32.823 31.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 45.432 33.371 33.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 47.108 33.638 33.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 46.037 34.953 33.756 1.00 0.00 H new ATOM 721 N MET A 47 42.833 37.913 29.550 1.00 0.00 N ATOM 722 CA MET A 47 41.761 38.902 29.333 1.00 0.00 C ATOM 723 C MET A 47 40.462 38.593 30.116 1.00 0.00 C ATOM 724 O MET A 47 39.525 39.391 30.103 1.00 0.00 O ATOM 725 CB MET A 47 41.417 38.917 27.828 1.00 0.00 C ATOM 726 CG MET A 47 42.591 39.188 26.875 1.00 0.00 C ATOM 727 SD MET A 47 43.446 40.778 27.061 1.00 0.00 S ATOM 728 CE MET A 47 42.142 41.884 26.455 1.00 0.00 C ATOM 0 H MET A 47 42.886 37.249 28.778 1.00 0.00 H new ATOM 0 HA MET A 47 42.134 39.861 29.692 1.00 0.00 H new ATOM 0 HB2 MET A 47 40.976 37.955 27.566 1.00 0.00 H new ATOM 0 HB3 MET A 47 40.653 39.675 27.657 1.00 0.00 H new ATOM 0 HG2 MET A 47 43.324 38.391 27.004 1.00 0.00 H new ATOM 0 HG3 MET A 47 42.221 39.119 25.852 1.00 0.00 H new ATOM 0 HE1 MET A 47 42.532 42.899 26.379 1.00 0.00 H new ATOM 0 HE2 MET A 47 41.808 41.549 25.473 1.00 0.00 H new ATOM 0 HE3 MET A 47 41.301 41.870 27.149 1.00 0.00 H new ATOM 738 N TYR A 48 40.372 37.415 30.740 1.00 0.00 N ATOM 739 CA TYR A 48 39.157 36.808 31.305 1.00 0.00 C ATOM 740 C TYR A 48 39.271 36.520 32.814 1.00 0.00 C ATOM 741 O TYR A 48 38.464 36.998 33.615 1.00 0.00 O ATOM 742 CB TYR A 48 38.906 35.489 30.551 1.00 0.00 C ATOM 743 CG TYR A 48 37.717 34.722 31.083 1.00 0.00 C ATOM 744 CD1 TYR A 48 36.416 35.240 30.945 1.00 0.00 C ATOM 745 CD2 TYR A 48 37.925 33.505 31.757 1.00 0.00 C ATOM 746 CE1 TYR A 48 35.317 34.540 31.476 1.00 0.00 C ATOM 747 CE2 TYR A 48 36.828 32.796 32.283 1.00 0.00 C ATOM 748 CZ TYR A 48 35.519 33.315 32.150 1.00 0.00 C ATOM 749 OH TYR A 48 34.454 32.624 32.639 1.00 0.00 O ATOM 0 H TYR A 48 41.192 36.823 30.874 1.00 0.00 H new ATOM 0 HA TYR A 48 38.334 37.513 31.187 1.00 0.00 H new ATOM 0 HB2 TYR A 48 38.749 35.705 29.494 1.00 0.00 H new ATOM 0 HB3 TYR A 48 39.796 34.863 30.619 1.00 0.00 H new ATOM 0 HD1 TYR A 48 36.261 36.177 30.430 1.00 0.00 H new ATOM 0 HD2 TYR A 48 38.926 33.115 31.871 1.00 0.00 H new ATOM 0 HE1 TYR A 48 34.319 34.939 31.368 1.00 0.00 H new ATOM 0 HE2 TYR A 48 36.986 31.855 32.789 1.00 0.00 H new ATOM 0 HH TYR A 48 33.667 32.799 32.082 1.00 0.00 H new ATOM 759 N MET A 49 40.292 35.748 33.201 1.00 0.00 N ATOM 760 CA MET A 49 40.633 35.356 34.577 1.00 0.00 C ATOM 761 C MET A 49 41.102 36.540 35.450 1.00 0.00 C ATOM 762 O MET A 49 41.138 36.415 36.677 1.00 0.00 O ATOM 763 CB MET A 49 41.676 34.218 34.506 1.00 0.00 C ATOM 764 CG MET A 49 41.078 32.875 34.058 1.00 0.00 C ATOM 765 SD MET A 49 39.720 32.180 35.046 1.00 0.00 S ATOM 766 CE MET A 49 40.572 32.031 36.638 1.00 0.00 C ATOM 0 H MET A 49 40.944 35.355 32.522 1.00 0.00 H new ATOM 0 HA MET A 49 39.733 34.998 35.078 1.00 0.00 H new ATOM 0 HB2 MET A 49 42.469 34.504 33.815 1.00 0.00 H new ATOM 0 HB3 MET A 49 42.136 34.094 35.486 1.00 0.00 H new ATOM 0 HG2 MET A 49 40.722 32.992 33.035 1.00 0.00 H new ATOM 0 HG3 MET A 49 41.884 32.141 34.033 1.00 0.00 H new ATOM 0 HE1 MET A 49 39.946 31.473 37.335 1.00 0.00 H new ATOM 0 HE2 MET A 49 41.517 31.506 36.497 1.00 0.00 H new ATOM 0 HE3 MET A 49 40.766 33.025 37.041 1.00 0.00 H new ATOM 776 N ALA A 50 41.379 37.697 34.835 1.00 0.00 N ATOM 777 CA ALA A 50 41.433 39.025 35.453 1.00 0.00 C ATOM 778 C ALA A 50 40.881 40.087 34.487 1.00 0.00 C ATOM 779 O ALA A 50 40.990 39.932 33.264 1.00 0.00 O ATOM 780 CB ALA A 50 42.874 39.370 35.843 1.00 0.00 C ATOM 0 H ALA A 50 41.583 37.732 33.836 1.00 0.00 H new ATOM 0 HA ALA A 50 40.817 39.014 36.352 1.00 0.00 H new ATOM 0 HB1 ALA A 50 42.900 40.359 36.301 1.00 0.00 H new ATOM 0 HB2 ALA A 50 43.246 38.631 36.553 1.00 0.00 H new ATOM 0 HB3 ALA A 50 43.503 39.366 34.953 1.00 0.00 H new ATOM 786 N THR A 51 40.314 41.165 35.034 1.00 0.00 N ATOM 787 CA THR A 51 39.642 42.235 34.283 1.00 0.00 C ATOM 788 C THR A 51 40.659 43.261 33.805 1.00 0.00 C ATOM 789 O THR A 51 41.412 43.806 34.611 1.00 0.00 O ATOM 790 CB THR A 51 38.570 42.907 35.151 1.00 0.00 C ATOM 791 OG1 THR A 51 37.842 41.926 35.856 1.00 0.00 O ATOM 792 CG2 THR A 51 37.582 43.712 34.310 1.00 0.00 C ATOM 0 H THR A 51 40.308 41.325 36.041 1.00 0.00 H new ATOM 0 HA THR A 51 39.155 41.796 33.412 1.00 0.00 H new ATOM 0 HB THR A 51 39.086 43.580 35.836 1.00 0.00 H new ATOM 0 HG1 THR A 51 37.160 42.360 36.410 1.00 0.00 H new ATOM 0 HG21 THR A 51 36.839 44.172 34.962 1.00 0.00 H new ATOM 0 HG22 THR A 51 38.117 44.489 33.765 1.00 0.00 H new ATOM 0 HG23 THR A 51 37.083 43.050 33.602 1.00 0.00 H new