USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 337 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 : X 13 SER OG : rot -151:sc= 1.23 USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 16 GLN : amide:sc= -1.88 K(o=-1.9,f=-2.7) USER MOD Single : X 17 MET CE :methyl 161:sc= -0.702 (180deg=-1.29) USER MOD Single : X 19 SER OG : rot -40:sc= 0.754 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 180:sc= -0.121 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 34 GLN : amide:sc= -1.74! C(o=-1.7!,f=-6.2!) USER MOD Single : X 35 THR OG1 : rot -92:sc= 1.07 USER MOD Single : X 36 LYS NZ :NH3+ 170:sc= -0.0169 (180deg=-0.142) USER MOD Single : X 37 ASN : amide:sc= -0.635 X(o=-0.64,f=-0.57) USER MOD Single : X 38 TYR OH : rot 130:sc= 1.02 USER MOD Single : X 46 THR OG1 : rot 77:sc= 2.19 USER MOD Single : X 48 GLN :FLIP amide:sc= -0.0106 F(o=-0.56,f=-0.011) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.351 7.936 -0.611 1.00 0.00 N ATOM 65 CA ALA X 6 31.323 8.332 0.400 1.00 0.00 C ATOM 66 C ALA X 6 30.634 8.439 1.745 1.00 0.00 C ATOM 67 O ALA X 6 30.663 9.477 2.406 1.00 0.00 O ATOM 68 CB ALA X 6 32.021 9.636 0.029 1.00 0.00 C ATOM 0 HA ALA X 6 32.098 7.568 0.458 1.00 0.00 H new ATOM 0 HB1 ALA X 6 32.738 9.899 0.807 1.00 0.00 H new ATOM 0 HB2 ALA X 6 32.543 9.512 -0.920 1.00 0.00 H new ATOM 0 HB3 ALA X 6 31.281 10.431 -0.066 1.00 0.00 H new ATOM 74 N ASP X 7 30.075 7.319 2.159 1.00 0.00 N ATOM 75 CA ASP X 7 29.430 7.193 3.452 1.00 0.00 C ATOM 76 C ASP X 7 30.529 7.097 4.486 1.00 0.00 C ATOM 77 O ASP X 7 31.629 6.714 4.121 1.00 0.00 O ATOM 78 CB ASP X 7 28.559 5.923 3.462 1.00 0.00 C ATOM 79 CG ASP X 7 27.528 5.898 4.568 1.00 0.00 C ATOM 80 OD1 ASP X 7 26.674 6.803 4.608 1.00 0.00 O ATOM 81 OD2 ASP X 7 27.561 4.966 5.391 1.00 0.00 O ATOM 0 H ASP X 7 30.055 6.464 1.603 1.00 0.00 H new ATOM 0 HA ASP X 7 28.785 8.045 3.666 1.00 0.00 H new ATOM 0 HB2 ASP X 7 28.050 5.835 2.502 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.206 5.051 3.561 1.00 0.00 H new ATOM 86 N PRO X 8 30.290 7.484 5.756 1.00 0.00 N ATOM 87 CA PRO X 8 31.315 7.454 6.817 1.00 0.00 C ATOM 88 C PRO X 8 32.235 6.220 6.752 1.00 0.00 C ATOM 89 O PRO X 8 33.394 6.278 7.160 1.00 0.00 O ATOM 90 CB PRO X 8 30.467 7.427 8.085 1.00 0.00 C ATOM 91 CG PRO X 8 29.242 8.209 7.737 1.00 0.00 C ATOM 92 CD PRO X 8 29.016 8.033 6.253 1.00 0.00 C ATOM 0 HA PRO X 8 32.004 8.296 6.743 1.00 0.00 H new ATOM 0 HB2 PRO X 8 30.217 6.406 8.373 1.00 0.00 H new ATOM 0 HB3 PRO X 8 30.997 7.874 8.926 1.00 0.00 H new ATOM 0 HG2 PRO X 8 28.382 7.852 8.304 1.00 0.00 H new ATOM 0 HG3 PRO X 8 29.373 9.262 7.986 1.00 0.00 H new ATOM 0 HD2 PRO X 8 28.186 7.355 6.054 1.00 0.00 H new ATOM 0 HD3 PRO X 8 28.776 8.981 5.771 1.00 0.00 H new ATOM 100 N ARG X 9 31.724 5.139 6.164 1.00 0.00 N ATOM 101 CA ARG X 9 32.488 3.912 5.943 1.00 0.00 C ATOM 102 C ARG X 9 33.459 4.025 4.758 1.00 0.00 C ATOM 103 O ARG X 9 34.606 3.591 4.842 1.00 0.00 O ATOM 104 CB ARG X 9 31.519 2.761 5.678 1.00 0.00 C ATOM 105 CG ARG X 9 30.548 2.513 6.823 1.00 0.00 C ATOM 106 CD ARG X 9 29.102 2.543 6.357 1.00 0.00 C ATOM 107 NE ARG X 9 28.808 1.497 5.384 1.00 0.00 N ATOM 108 CZ ARG X 9 27.623 1.357 4.795 1.00 0.00 C ATOM 109 NH1 ARG X 9 26.669 2.249 5.010 1.00 0.00 N ATOM 110 NH2 ARG X 9 27.403 0.339 3.981 1.00 0.00 N ATOM 0 H ARG X 9 30.763 5.090 5.826 1.00 0.00 H new ATOM 0 HA ARG X 9 33.081 3.732 6.840 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.953 2.974 4.771 1.00 0.00 H new ATOM 0 HB3 ARG X 9 32.089 1.851 5.492 1.00 0.00 H new ATOM 0 HG2 ARG X 9 30.763 1.546 7.278 1.00 0.00 H new ATOM 0 HG3 ARG X 9 30.696 3.268 7.595 1.00 0.00 H new ATOM 0 HD2 ARG X 9 28.443 2.429 7.218 1.00 0.00 H new ATOM 0 HD3 ARG X 9 28.886 3.516 5.916 1.00 0.00 H new ATOM 0 HE ARG X 9 29.549 0.839 5.143 1.00 0.00 H new ATOM 0 HH11 ARG X 9 26.843 3.043 5.627 1.00 0.00 H new ATOM 0 HH12 ARG X 9 25.760 2.143 4.559 1.00 0.00 H new ATOM 0 HH21 ARG X 9 28.142 -0.341 3.803 1.00 0.00 H new ATOM 0 HH22 ARG X 9 26.494 0.233 3.531 1.00 0.00 H new ATOM 124 N LEU X 10 32.968 4.520 3.624 1.00 0.00 N ATOM 125 CA LEU X 10 33.759 4.576 2.408 1.00 0.00 C ATOM 126 C LEU X 10 34.486 5.898 2.274 1.00 0.00 C ATOM 127 O LEU X 10 35.578 5.935 1.737 1.00 0.00 O ATOM 128 CB LEU X 10 32.883 4.335 1.180 1.00 0.00 C ATOM 129 CG LEU X 10 32.275 2.934 1.082 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.444 2.806 -0.178 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.364 1.875 1.097 1.00 0.00 C ATOM 0 H LEU X 10 32.022 4.888 3.527 1.00 0.00 H new ATOM 0 HA LEU X 10 34.506 3.785 2.472 1.00 0.00 H new ATOM 0 HB2 LEU X 10 32.074 5.066 1.180 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.479 4.519 0.286 1.00 0.00 H new ATOM 0 HG LEU X 10 31.630 2.781 1.947 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.019 1.804 -0.233 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.640 3.541 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU X 10 32.075 2.980 -1.049 1.00 0.00 H new ATOM 0 HD21 LEU X 10 32.911 0.886 1.026 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.033 2.029 0.250 1.00 0.00 H new ATOM 0 HD23 LEU X 10 33.931 1.949 2.025 1.00 0.00 H new ATOM 143 N ILE X 11 33.959 6.958 2.873 1.00 0.00 N ATOM 144 CA ILE X 11 34.684 8.220 2.909 1.00 0.00 C ATOM 145 C ILE X 11 35.889 8.068 3.831 1.00 0.00 C ATOM 146 O ILE X 11 36.863 8.814 3.750 1.00 0.00 O ATOM 147 CB ILE X 11 33.796 9.401 3.370 1.00 0.00 C ATOM 148 CG1 ILE X 11 34.493 10.737 3.095 1.00 0.00 C ATOM 149 CG2 ILE X 11 33.449 9.284 4.846 1.00 0.00 C ATOM 150 CD1 ILE X 11 33.664 11.939 3.486 1.00 0.00 C ATOM 0 H ILE X 11 33.049 6.970 3.333 1.00 0.00 H new ATOM 0 HA ILE X 11 35.009 8.455 1.895 1.00 0.00 H new ATOM 0 HB ILE X 11 32.869 9.364 2.799 1.00 0.00 H new ATOM 0 HG12 ILE X 11 35.437 10.764 3.639 1.00 0.00 H new ATOM 0 HG13 ILE X 11 34.734 10.801 2.034 1.00 0.00 H new ATOM 0 HG21 ILE X 11 32.825 10.127 5.141 1.00 0.00 H new ATOM 0 HG22 ILE X 11 32.908 8.354 5.020 1.00 0.00 H new ATOM 0 HG23 ILE X 11 34.365 9.287 5.436 1.00 0.00 H new ATOM 0 HD11 ILE X 11 34.218 12.851 3.264 1.00 0.00 H new ATOM 0 HD12 ILE X 11 32.730 11.936 2.923 1.00 0.00 H new ATOM 0 HD13 ILE X 11 33.445 11.898 4.553 1.00 0.00 H new ATOM 162 N GLU X 12 35.849 7.002 4.622 1.00 0.00 N ATOM 163 CA GLU X 12 36.970 6.635 5.475 1.00 0.00 C ATOM 164 C GLU X 12 37.908 5.660 4.759 1.00 0.00 C ATOM 165 O GLU X 12 39.121 5.852 4.751 1.00 0.00 O ATOM 166 CB GLU X 12 36.462 6.004 6.778 1.00 0.00 C ATOM 167 CG GLU X 12 37.558 5.549 7.733 1.00 0.00 C ATOM 168 CD GLU X 12 38.362 6.693 8.304 1.00 0.00 C ATOM 169 OE1 GLU X 12 39.011 7.414 7.526 1.00 0.00 O ATOM 170 OE2 GLU X 12 38.344 6.870 9.534 1.00 0.00 O ATOM 0 H GLU X 12 35.047 6.375 4.689 1.00 0.00 H new ATOM 0 HA GLU X 12 37.527 7.543 5.708 1.00 0.00 H new ATOM 0 HB2 GLU X 12 35.827 6.726 7.292 1.00 0.00 H new ATOM 0 HB3 GLU X 12 35.835 5.147 6.531 1.00 0.00 H new ATOM 0 HG2 GLU X 12 37.108 4.986 8.551 1.00 0.00 H new ATOM 0 HG3 GLU X 12 38.229 4.868 7.208 1.00 0.00 H new ATOM 177 N SER X 13 37.364 4.522 4.347 1.00 0.00 N ATOM 178 CA SER X 13 38.195 3.422 3.864 1.00 0.00 C ATOM 179 C SER X 13 38.447 3.457 2.353 1.00 0.00 C ATOM 180 O SER X 13 39.489 2.992 1.891 1.00 0.00 O ATOM 181 CB SER X 13 37.554 2.090 4.245 1.00 0.00 C ATOM 182 OG SER X 13 37.387 1.989 5.650 1.00 0.00 O ATOM 0 H SER X 13 36.361 4.335 4.336 1.00 0.00 H new ATOM 0 HA SER X 13 39.168 3.536 4.343 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.586 1.994 3.752 1.00 0.00 H new ATOM 0 HB3 SER X 13 38.176 1.268 3.889 1.00 0.00 H new ATOM 0 HG SER X 13 37.432 1.047 5.918 1.00 0.00 H new ATOM 188 N LEU X 14 37.514 3.992 1.577 1.00 0.00 N ATOM 189 CA LEU X 14 37.686 4.051 0.136 1.00 0.00 C ATOM 190 C LEU X 14 38.269 5.395 -0.236 1.00 0.00 C ATOM 191 O LEU X 14 39.147 5.498 -1.086 1.00 0.00 O ATOM 192 CB LEU X 14 36.341 3.818 -0.572 1.00 0.00 C ATOM 193 CG LEU X 14 36.419 3.351 -2.035 1.00 0.00 C ATOM 194 CD1 LEU X 14 35.089 2.759 -2.472 1.00 0.00 C ATOM 195 CD2 LEU X 14 36.798 4.497 -2.962 1.00 0.00 C ATOM 0 H LEU X 14 36.638 4.388 1.919 1.00 0.00 H new ATOM 0 HA LEU X 14 38.370 3.266 -0.186 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.778 3.077 -0.005 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.770 4.746 -0.538 1.00 0.00 H new ATOM 0 HG LEU X 14 37.194 2.587 -2.098 1.00 0.00 H new ATOM 0 HD11 LEU X 14 35.159 2.433 -3.510 1.00 0.00 H new ATOM 0 HD12 LEU X 14 34.845 1.906 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU X 14 34.308 3.513 -2.381 1.00 0.00 H new ATOM 0 HD21 LEU X 14 36.845 4.134 -3.989 1.00 0.00 H new ATOM 0 HD22 LEU X 14 36.050 5.286 -2.890 1.00 0.00 H new ATOM 0 HD23 LEU X 14 37.772 4.893 -2.672 1.00 0.00 H new ATOM 207 N SER X 15 37.717 6.437 0.356 1.00 0.00 N ATOM 208 CA SER X 15 38.118 7.784 0.022 1.00 0.00 C ATOM 209 C SER X 15 39.574 8.054 0.403 1.00 0.00 C ATOM 210 O SER X 15 40.218 8.918 -0.190 1.00 0.00 O ATOM 211 CB SER X 15 37.199 8.809 0.685 1.00 0.00 C ATOM 212 OG SER X 15 37.456 10.120 0.206 1.00 0.00 O ATOM 0 H SER X 15 36.991 6.374 1.069 1.00 0.00 H new ATOM 0 HA SER X 15 38.031 7.885 -1.060 1.00 0.00 H new ATOM 0 HB2 SER X 15 36.159 8.547 0.491 1.00 0.00 H new ATOM 0 HB3 SER X 15 37.339 8.781 1.766 1.00 0.00 H new ATOM 0 HG SER X 15 36.852 10.754 0.647 1.00 0.00 H new ATOM 218 N GLN X 16 40.092 7.323 1.395 1.00 0.00 N ATOM 219 CA GLN X 16 41.472 7.520 1.832 1.00 0.00 C ATOM 220 C GLN X 16 42.466 7.127 0.744 1.00 0.00 C ATOM 221 O GLN X 16 43.570 7.658 0.695 1.00 0.00 O ATOM 222 CB GLN X 16 41.764 6.763 3.140 1.00 0.00 C ATOM 223 CG GLN X 16 41.588 5.248 3.081 1.00 0.00 C ATOM 224 CD GLN X 16 42.773 4.531 2.465 1.00 0.00 C ATOM 225 OE1 GLN X 16 43.921 4.806 2.804 1.00 0.00 O ATOM 226 NE2 GLN X 16 42.500 3.595 1.571 1.00 0.00 N ATOM 0 H GLN X 16 39.583 6.600 1.903 1.00 0.00 H new ATOM 0 HA GLN X 16 41.596 8.585 2.028 1.00 0.00 H new ATOM 0 HB2 GLN X 16 42.788 6.980 3.443 1.00 0.00 H new ATOM 0 HB3 GLN X 16 41.111 7.156 3.919 1.00 0.00 H new ATOM 0 HG2 GLN X 16 41.427 4.868 4.090 1.00 0.00 H new ATOM 0 HG3 GLN X 16 40.692 5.015 2.506 1.00 0.00 H new ATOM 0 HE21 GLN X 16 41.532 3.398 1.318 1.00 0.00 H new ATOM 0 HE22 GLN X 16 43.258 3.070 1.135 1.00 0.00 H new ATOM 235 N MET X 17 42.051 6.249 -0.165 1.00 0.00 N ATOM 236 CA MET X 17 42.898 5.872 -1.292 1.00 0.00 C ATOM 237 C MET X 17 42.461 6.599 -2.556 1.00 0.00 C ATOM 238 O MET X 17 43.266 6.827 -3.464 1.00 0.00 O ATOM 239 CB MET X 17 42.904 4.347 -1.504 1.00 0.00 C ATOM 240 CG MET X 17 41.527 3.708 -1.631 1.00 0.00 C ATOM 241 SD MET X 17 40.838 3.826 -3.295 1.00 0.00 S ATOM 242 CE MET X 17 42.001 2.821 -4.213 1.00 0.00 C ATOM 0 H MET X 17 41.141 5.789 -0.144 1.00 0.00 H new ATOM 0 HA MET X 17 43.920 6.173 -1.060 1.00 0.00 H new ATOM 0 HB2 MET X 17 43.476 4.123 -2.404 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.428 3.882 -0.669 1.00 0.00 H new ATOM 0 HG2 MET X 17 41.593 2.658 -1.346 1.00 0.00 H new ATOM 0 HG3 MET X 17 40.845 4.187 -0.928 1.00 0.00 H new ATOM 0 HE1 MET X 17 41.551 2.515 -5.158 1.00 0.00 H new ATOM 0 HE2 MET X 17 42.904 3.399 -4.411 1.00 0.00 H new ATOM 0 HE3 MET X 17 42.257 1.936 -3.630 1.00 0.00 H new ATOM 252 N LEU X 18 41.177 6.947 -2.613 1.00 0.00 N ATOM 253 CA LEU X 18 40.612 7.632 -3.770 1.00 0.00 C ATOM 254 C LEU X 18 41.208 9.029 -3.923 1.00 0.00 C ATOM 255 O LEU X 18 41.545 9.457 -5.027 1.00 0.00 O ATOM 256 CB LEU X 18 39.090 7.725 -3.623 1.00 0.00 C ATOM 257 CG LEU X 18 38.336 8.173 -4.875 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.456 7.124 -5.972 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.874 8.444 -4.549 1.00 0.00 C ATOM 0 H LEU X 18 40.507 6.764 -1.866 1.00 0.00 H new ATOM 0 HA LEU X 18 40.856 7.058 -4.664 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.711 6.749 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.862 8.419 -2.814 1.00 0.00 H new ATOM 0 HG LEU X 18 38.783 9.099 -5.235 1.00 0.00 H new ATOM 0 HD11 LEU X 18 37.914 7.459 -6.856 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.507 6.979 -6.224 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.034 6.182 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.353 8.762 -5.452 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.412 7.535 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.809 9.230 -3.797 1.00 0.00 H new ATOM 271 N SER X 19 41.333 9.739 -2.810 1.00 0.00 N ATOM 272 CA SER X 19 41.878 11.091 -2.829 1.00 0.00 C ATOM 273 C SER X 19 43.366 11.089 -2.481 1.00 0.00 C ATOM 274 O SER X 19 43.966 12.144 -2.286 1.00 0.00 O ATOM 275 CB SER X 19 41.108 11.990 -1.856 1.00 0.00 C ATOM 276 OG SER X 19 41.547 13.338 -1.942 1.00 0.00 O ATOM 0 H SER X 19 41.065 9.403 -1.885 1.00 0.00 H new ATOM 0 HA SER X 19 41.766 11.485 -3.839 1.00 0.00 H new ATOM 0 HB2 SER X 19 40.042 11.938 -2.076 1.00 0.00 H new ATOM 0 HB3 SER X 19 41.242 11.626 -0.837 1.00 0.00 H new ATOM 0 HG SER X 19 42.522 13.359 -2.038 1.00 0.00 H new ATOM 282 N MET X 20 43.958 9.904 -2.402 1.00 0.00 N ATOM 283 CA MET X 20 45.374 9.786 -2.079 1.00 0.00 C ATOM 284 C MET X 20 46.192 9.555 -3.340 1.00 0.00 C ATOM 285 O MET X 20 47.376 9.885 -3.396 1.00 0.00 O ATOM 286 CB MET X 20 45.600 8.625 -1.112 1.00 0.00 C ATOM 287 CG MET X 20 46.938 8.663 -0.391 1.00 0.00 C ATOM 288 SD MET X 20 47.075 10.063 0.735 1.00 0.00 S ATOM 289 CE MET X 20 48.614 9.678 1.563 1.00 0.00 C ATOM 0 H MET X 20 43.482 9.015 -2.556 1.00 0.00 H new ATOM 0 HA MET X 20 45.694 10.717 -1.611 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.801 8.624 -0.371 1.00 0.00 H new ATOM 0 HB3 MET X 20 45.524 7.688 -1.664 1.00 0.00 H new ATOM 0 HG2 MET X 20 47.072 7.737 0.168 1.00 0.00 H new ATOM 0 HG3 MET X 20 47.742 8.712 -1.126 1.00 0.00 H new ATOM 0 HE1 MET X 20 48.838 10.455 2.294 1.00 0.00 H new ATOM 0 HE2 MET X 20 48.524 8.717 2.070 1.00 0.00 H new ATOM 0 HE3 MET X 20 49.419 9.627 0.830 1.00 0.00 H new ATOM 299 N GLY X 21 45.582 8.883 -4.305 1.00 0.00 N ATOM 300 CA GLY X 21 46.300 8.496 -5.500 1.00 0.00 C ATOM 301 C GLY X 21 46.747 7.055 -5.422 1.00 0.00 C ATOM 302 O GLY X 21 47.855 6.712 -5.842 1.00 0.00 O ATOM 0 H GLY X 21 44.603 8.599 -4.281 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.662 8.636 -6.373 1.00 0.00 H new ATOM 0 HA3 GLY X 21 47.167 9.143 -5.633 1.00 0.00 H new ATOM 306 N PHE X 22 45.859 6.200 -4.928 1.00 0.00 N ATOM 307 CA PHE X 22 46.120 4.778 -4.840 1.00 0.00 C ATOM 308 C PHE X 22 45.145 4.065 -5.739 1.00 0.00 C ATOM 309 O PHE X 22 44.187 4.673 -6.213 1.00 0.00 O ATOM 310 CB PHE X 22 45.970 4.280 -3.397 1.00 0.00 C ATOM 311 CG PHE X 22 47.130 4.624 -2.503 1.00 0.00 C ATOM 312 CD1 PHE X 22 48.297 5.157 -3.024 1.00 0.00 C ATOM 313 CD2 PHE X 22 47.053 4.401 -1.139 1.00 0.00 C ATOM 314 CE1 PHE X 22 49.362 5.463 -2.202 1.00 0.00 C ATOM 315 CE2 PHE X 22 48.115 4.703 -0.313 1.00 0.00 C ATOM 316 CZ PHE X 22 49.270 5.235 -0.846 1.00 0.00 C ATOM 0 H PHE X 22 44.941 6.477 -4.579 1.00 0.00 H new ATOM 0 HA PHE X 22 47.144 4.575 -5.153 1.00 0.00 H new ATOM 0 HB2 PHE X 22 45.060 4.702 -2.971 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.844 3.197 -3.409 1.00 0.00 H new ATOM 0 HD1 PHE X 22 48.374 5.335 -4.086 1.00 0.00 H new ATOM 0 HD2 PHE X 22 46.150 3.985 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE X 22 50.266 5.880 -2.620 1.00 0.00 H new ATOM 0 HE2 PHE X 22 48.042 4.523 0.749 1.00 0.00 H new ATOM 0 HZ PHE X 22 50.103 5.473 -0.201 1.00 0.00 H new ATOM 326 N SER X 23 45.330 2.779 -5.937 1.00 0.00 N ATOM 327 CA SER X 23 44.394 2.029 -6.736 1.00 0.00 C ATOM 328 C SER X 23 44.408 0.577 -6.306 1.00 0.00 C ATOM 329 O SER X 23 45.396 0.113 -5.730 1.00 0.00 O ATOM 330 CB SER X 23 44.736 2.134 -8.226 1.00 0.00 C ATOM 331 OG SER X 23 44.788 3.489 -8.652 1.00 0.00 O ATOM 0 H SER X 23 46.109 2.239 -5.561 1.00 0.00 H new ATOM 0 HA SER X 23 43.399 2.446 -6.585 1.00 0.00 H new ATOM 0 HB2 SER X 23 45.696 1.655 -8.415 1.00 0.00 H new ATOM 0 HB3 SER X 23 43.990 1.596 -8.811 1.00 0.00 H new ATOM 0 HG SER X 23 45.010 3.524 -9.606 1.00 0.00 H new ATOM 337 N ASP X 24 43.372 -0.163 -6.667 1.00 0.00 N ATOM 338 CA ASP X 24 43.348 -1.589 -6.401 1.00 0.00 C ATOM 339 C ASP X 24 44.384 -2.306 -7.257 1.00 0.00 C ATOM 340 O ASP X 24 44.587 -1.971 -8.425 1.00 0.00 O ATOM 341 CB ASP X 24 41.944 -2.188 -6.605 1.00 0.00 C ATOM 342 CG ASP X 24 41.261 -1.779 -7.899 1.00 0.00 C ATOM 343 OD1 ASP X 24 41.856 -1.032 -8.698 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.109 -2.202 -8.110 1.00 0.00 O ATOM 0 H ASP X 24 42.544 0.198 -7.141 1.00 0.00 H new ATOM 0 HA ASP X 24 43.605 -1.736 -5.352 1.00 0.00 H new ATOM 0 HB2 ASP X 24 42.020 -3.275 -6.578 1.00 0.00 H new ATOM 0 HB3 ASP X 24 41.312 -1.892 -5.767 1.00 0.00 H new ATOM 349 N GLU X 25 45.092 -3.239 -6.631 1.00 0.00 N ATOM 350 CA GLU X 25 46.186 -3.973 -7.271 1.00 0.00 C ATOM 351 C GLU X 25 45.685 -4.777 -8.473 1.00 0.00 C ATOM 352 O GLU X 25 46.449 -5.115 -9.376 1.00 0.00 O ATOM 353 CB GLU X 25 46.845 -4.899 -6.239 1.00 0.00 C ATOM 354 CG GLU X 25 48.116 -5.581 -6.710 1.00 0.00 C ATOM 355 CD GLU X 25 48.682 -6.507 -5.659 1.00 0.00 C ATOM 356 OE1 GLU X 25 47.974 -7.452 -5.259 1.00 0.00 O ATOM 357 OE2 GLU X 25 49.827 -6.281 -5.219 1.00 0.00 O ATOM 0 H GLU X 25 44.926 -3.511 -5.662 1.00 0.00 H new ATOM 0 HA GLU X 25 46.921 -3.258 -7.640 1.00 0.00 H new ATOM 0 HB2 GLU X 25 47.072 -4.319 -5.345 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.126 -5.665 -5.948 1.00 0.00 H new ATOM 0 HG2 GLU X 25 47.909 -6.147 -7.619 1.00 0.00 H new ATOM 0 HG3 GLU X 25 48.859 -4.826 -6.967 1.00 0.00 H new ATOM 364 N GLY X 26 44.384 -5.015 -8.504 1.00 0.00 N ATOM 365 CA GLY X 26 43.773 -5.703 -9.623 1.00 0.00 C ATOM 366 C GLY X 26 42.348 -5.253 -9.844 1.00 0.00 C ATOM 367 O GLY X 26 42.023 -4.653 -10.868 1.00 0.00 O ATOM 0 H GLY X 26 43.734 -4.741 -7.767 1.00 0.00 H new ATOM 0 HA2 GLY X 26 44.357 -5.520 -10.525 1.00 0.00 H new ATOM 0 HA3 GLY X 26 43.792 -6.778 -9.444 1.00 0.00 H new ATOM 371 N GLY X 27 41.498 -5.533 -8.871 1.00 0.00 N ATOM 372 CA GLY X 27 40.104 -5.140 -8.953 1.00 0.00 C ATOM 373 C GLY X 27 39.351 -5.586 -7.728 1.00 0.00 C ATOM 374 O GLY X 27 38.210 -6.036 -7.811 1.00 0.00 O ATOM 0 H GLY X 27 41.749 -6.030 -8.017 1.00 0.00 H new ATOM 0 HA2 GLY X 27 40.032 -4.057 -9.056 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.650 -5.576 -9.843 1.00 0.00 H new ATOM 378 N TRP X 28 40.057 -5.592 -6.609 1.00 0.00 N ATOM 379 CA TRP X 28 39.537 -6.135 -5.364 1.00 0.00 C ATOM 380 C TRP X 28 38.955 -5.062 -4.452 1.00 0.00 C ATOM 381 O TRP X 28 38.577 -5.370 -3.334 1.00 0.00 O ATOM 382 CB TRP X 28 40.653 -6.864 -4.614 1.00 0.00 C ATOM 383 CG TRP X 28 41.913 -6.058 -4.546 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.013 -6.189 -5.338 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.182 -4.959 -3.666 1.00 0.00 C ATOM 386 NE1 TRP X 28 43.953 -5.253 -4.993 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.465 -4.482 -3.974 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.464 -4.338 -2.645 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.039 -3.410 -3.303 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.032 -3.276 -1.979 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.307 -2.820 -2.311 1.00 0.00 C ATOM 0 H TRP X 28 41.005 -5.222 -6.538 1.00 0.00 H new ATOM 0 HA TRP X 28 38.732 -6.821 -5.630 1.00 0.00 H new ATOM 0 HB2 TRP X 28 40.317 -7.095 -3.603 1.00 0.00 H new ATOM 0 HB3 TRP X 28 40.858 -7.814 -5.107 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.128 -6.922 -6.122 1.00 0.00 H new ATOM 0 HE1 TRP X 28 44.870 -5.148 -5.427 1.00 0.00 H new ATOM 0 HE3 TRP X 28 40.476 -4.685 -2.380 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.027 -3.056 -3.556 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.482 -2.789 -1.188 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.725 -1.982 -1.773 1.00 0.00 H new ATOM 402 N LEU X 29 39.054 -3.794 -4.831 1.00 0.00 N ATOM 403 CA LEU X 29 38.695 -2.712 -3.906 1.00 0.00 C ATOM 404 C LEU X 29 37.231 -2.813 -3.438 1.00 0.00 C ATOM 405 O LEU X 29 36.906 -2.400 -2.326 1.00 0.00 O ATOM 406 CB LEU X 29 39.006 -1.343 -4.534 1.00 0.00 C ATOM 407 CG LEU X 29 38.412 -0.124 -3.820 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.129 0.133 -2.501 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.490 1.103 -4.713 1.00 0.00 C ATOM 0 H LEU X 29 39.372 -3.488 -5.750 1.00 0.00 H new ATOM 0 HA LEU X 29 39.308 -2.819 -3.011 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.089 -1.223 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.646 -1.347 -5.563 1.00 0.00 H new ATOM 0 HG LEU X 29 37.364 -0.332 -3.604 1.00 0.00 H new ATOM 0 HD11 LEU X 29 38.690 1.003 -2.012 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.024 -0.738 -1.854 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.186 0.318 -2.692 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.064 1.960 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.532 1.309 -4.959 1.00 0.00 H new ATOM 0 HD23 LEU X 29 37.930 0.922 -5.630 1.00 0.00 H new ATOM 421 N THR X 30 36.380 -3.469 -4.229 1.00 0.00 N ATOM 422 CA THR X 30 34.998 -3.735 -3.820 1.00 0.00 C ATOM 423 C THR X 30 34.866 -5.139 -3.188 1.00 0.00 C ATOM 424 O THR X 30 33.827 -5.495 -2.625 1.00 0.00 O ATOM 425 CB THR X 30 34.070 -3.601 -5.031 1.00 0.00 C ATOM 426 OG1 THR X 30 34.396 -2.437 -5.778 1.00 0.00 O ATOM 427 CG2 THR X 30 32.604 -3.503 -4.666 1.00 0.00 C ATOM 0 H THR X 30 36.622 -3.825 -5.154 1.00 0.00 H new ATOM 0 HA THR X 30 34.710 -3.004 -3.065 1.00 0.00 H new ATOM 0 HB THR X 30 34.222 -4.512 -5.610 1.00 0.00 H new ATOM 0 HG1 THR X 30 33.796 -2.365 -6.550 1.00 0.00 H new ATOM 0 HG21 THR X 30 32.008 -3.410 -5.574 1.00 0.00 H new ATOM 0 HG22 THR X 30 32.303 -4.400 -4.125 1.00 0.00 H new ATOM 0 HG23 THR X 30 32.444 -2.628 -4.036 1.00 0.00 H new ATOM 435 N ARG X 31 35.910 -5.943 -3.337 1.00 0.00 N ATOM 436 CA ARG X 31 35.926 -7.321 -2.846 1.00 0.00 C ATOM 437 C ARG X 31 36.585 -7.424 -1.464 1.00 0.00 C ATOM 438 O ARG X 31 36.011 -7.981 -0.527 1.00 0.00 O ATOM 439 CB ARG X 31 36.652 -8.197 -3.882 1.00 0.00 C ATOM 440 CG ARG X 31 37.144 -9.540 -3.372 1.00 0.00 C ATOM 441 CD ARG X 31 37.770 -10.346 -4.502 1.00 0.00 C ATOM 442 NE ARG X 31 38.606 -11.440 -4.011 1.00 0.00 N ATOM 443 CZ ARG X 31 39.297 -12.257 -4.807 1.00 0.00 C ATOM 444 NH1 ARG X 31 39.227 -12.120 -6.126 1.00 0.00 N ATOM 445 NH2 ARG X 31 40.064 -13.205 -4.286 1.00 0.00 N ATOM 0 H ARG X 31 36.773 -5.661 -3.802 1.00 0.00 H new ATOM 0 HA ARG X 31 34.902 -7.672 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG X 31 35.978 -8.371 -4.721 1.00 0.00 H new ATOM 0 HB3 ARG X 31 37.505 -7.640 -4.269 1.00 0.00 H new ATOM 0 HG2 ARG X 31 37.875 -9.388 -2.578 1.00 0.00 H new ATOM 0 HG3 ARG X 31 36.313 -10.097 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG X 31 36.981 -10.752 -5.135 1.00 0.00 H new ATOM 0 HD3 ARG X 31 38.371 -9.685 -5.126 1.00 0.00 H new ATOM 0 HE ARG X 31 38.664 -11.587 -3.003 1.00 0.00 H new ATOM 0 HH11 ARG X 31 38.644 -11.389 -6.533 1.00 0.00 H new ATOM 0 HH12 ARG X 31 39.757 -12.746 -6.733 1.00 0.00 H new ATOM 0 HH21 ARG X 31 40.127 -13.311 -3.273 1.00 0.00 H new ATOM 0 HH22 ARG X 31 40.591 -13.828 -4.898 1.00 0.00 H new ATOM 459 N LEU X 32 37.811 -6.924 -1.373 1.00 0.00 N ATOM 460 CA LEU X 32 38.614 -6.984 -0.154 1.00 0.00 C ATOM 461 C LEU X 32 37.933 -6.235 0.991 1.00 0.00 C ATOM 462 O LEU X 32 37.719 -6.794 2.066 1.00 0.00 O ATOM 463 CB LEU X 32 40.005 -6.381 -0.448 1.00 0.00 C ATOM 464 CG LEU X 32 41.127 -6.628 0.579 1.00 0.00 C ATOM 465 CD1 LEU X 32 40.898 -5.850 1.865 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.274 -8.110 0.871 1.00 0.00 C ATOM 0 H LEU X 32 38.282 -6.461 -2.150 1.00 0.00 H new ATOM 0 HA LEU X 32 38.721 -8.023 0.157 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.341 -6.767 -1.410 1.00 0.00 H new ATOM 0 HB3 LEU X 32 39.886 -5.303 -0.561 1.00 0.00 H new ATOM 0 HG LEU X 32 42.056 -6.266 0.137 1.00 0.00 H new ATOM 0 HD11 LEU X 32 41.711 -6.052 2.562 1.00 0.00 H new ATOM 0 HD12 LEU X 32 40.866 -4.783 1.644 1.00 0.00 H new ATOM 0 HD13 LEU X 32 39.952 -6.156 2.312 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.072 -8.260 1.598 1.00 0.00 H new ATOM 0 HD22 LEU X 32 40.338 -8.496 1.274 1.00 0.00 H new ATOM 0 HD23 LEU X 32 41.518 -8.640 -0.050 1.00 0.00 H new ATOM 478 N LEU X 33 37.726 -4.938 0.796 1.00 0.00 N ATOM 479 CA LEU X 33 37.225 -4.073 1.859 1.00 0.00 C ATOM 480 C LEU X 33 35.857 -4.512 2.363 1.00 0.00 C ATOM 481 O LEU X 33 35.682 -4.731 3.555 1.00 0.00 O ATOM 482 CB LEU X 33 37.156 -2.612 1.397 1.00 0.00 C ATOM 483 CG LEU X 33 38.501 -1.889 1.275 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.287 -2.400 0.080 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.288 -0.388 1.163 1.00 0.00 C ATOM 0 H LEU X 33 37.897 -4.461 -0.089 1.00 0.00 H new ATOM 0 HA LEU X 33 37.933 -4.157 2.683 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.658 -2.580 0.428 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.529 -2.058 2.096 1.00 0.00 H new ATOM 0 HG LEU X 33 39.079 -2.096 2.176 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.238 -1.870 0.016 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.474 -3.468 0.197 1.00 0.00 H new ATOM 0 HD13 LEU X 33 38.715 -2.229 -0.832 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.253 0.111 1.077 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.687 -0.171 0.280 1.00 0.00 H new ATOM 0 HD23 LEU X 33 37.771 -0.027 2.052 1.00 0.00 H new ATOM 497 N GLN X 34 34.875 -4.515 1.467 1.00 0.00 N ATOM 498 CA GLN X 34 33.476 -4.782 1.826 1.00 0.00 C ATOM 499 C GLN X 34 33.310 -5.998 2.741 1.00 0.00 C ATOM 500 O GLN X 34 32.498 -5.969 3.666 1.00 0.00 O ATOM 501 CB GLN X 34 32.642 -4.982 0.557 1.00 0.00 C ATOM 502 CG GLN X 34 32.171 -3.690 -0.105 1.00 0.00 C ATOM 503 CD GLN X 34 33.297 -2.716 -0.392 1.00 0.00 C ATOM 504 OE1 GLN X 34 34.331 -3.087 -0.937 1.00 0.00 O ATOM 505 NE2 GLN X 34 33.103 -1.458 -0.026 1.00 0.00 N ATOM 0 H GLN X 34 35.020 -4.334 0.474 1.00 0.00 H new ATOM 0 HA GLN X 34 33.126 -3.912 2.382 1.00 0.00 H new ATOM 0 HB2 GLN X 34 33.231 -5.550 -0.163 1.00 0.00 H new ATOM 0 HB3 GLN X 34 31.770 -5.587 0.803 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.664 -3.933 -1.039 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.437 -3.206 0.540 1.00 0.00 H new ATOM 0 HE21 GLN X 34 32.229 -1.187 0.425 1.00 0.00 H new ATOM 0 HE22 GLN X 34 33.827 -0.760 -0.195 1.00 0.00 H new ATOM 514 N THR X 35 34.023 -7.076 2.449 1.00 0.00 N ATOM 515 CA THR X 35 33.883 -8.312 3.213 1.00 0.00 C ATOM 516 C THR X 35 34.597 -8.241 4.566 1.00 0.00 C ATOM 517 O THR X 35 34.425 -9.120 5.413 1.00 0.00 O ATOM 518 CB THR X 35 34.418 -9.487 2.394 1.00 0.00 C ATOM 519 OG1 THR X 35 35.745 -9.234 1.957 1.00 0.00 O ATOM 520 CG2 THR X 35 33.580 -9.791 1.172 1.00 0.00 C ATOM 0 H THR X 35 34.704 -7.122 1.691 1.00 0.00 H new ATOM 0 HA THR X 35 32.822 -8.457 3.417 1.00 0.00 H new ATOM 0 HB THR X 35 34.383 -10.347 3.063 1.00 0.00 H new ATOM 0 HG1 THR X 35 35.723 -8.811 1.073 1.00 0.00 H new ATOM 0 HG21 THR X 35 34.013 -10.635 0.635 1.00 0.00 H new ATOM 0 HG22 THR X 35 32.564 -10.040 1.480 1.00 0.00 H new ATOM 0 HG23 THR X 35 33.558 -8.918 0.520 1.00 0.00 H new ATOM 528 N LYS X 36 35.425 -7.221 4.753 1.00 0.00 N ATOM 529 CA LYS X 36 36.196 -7.079 5.986 1.00 0.00 C ATOM 530 C LYS X 36 35.844 -5.791 6.724 1.00 0.00 C ATOM 531 O LYS X 36 36.710 -5.185 7.358 1.00 0.00 O ATOM 532 CB LYS X 36 37.691 -7.097 5.669 1.00 0.00 C ATOM 533 CG LYS X 36 38.163 -8.388 5.018 1.00 0.00 C ATOM 534 CD LYS X 36 39.586 -8.267 4.495 1.00 0.00 C ATOM 535 CE LYS X 36 40.574 -7.929 5.601 1.00 0.00 C ATOM 536 NZ LYS X 36 40.548 -8.924 6.703 1.00 0.00 N ATOM 0 H LYS X 36 35.581 -6.480 4.069 1.00 0.00 H new ATOM 0 HA LYS X 36 35.945 -7.919 6.634 1.00 0.00 H new ATOM 0 HB2 LYS X 36 37.923 -6.262 5.009 1.00 0.00 H new ATOM 0 HB3 LYS X 36 38.251 -6.940 6.591 1.00 0.00 H new ATOM 0 HG2 LYS X 36 38.109 -9.201 5.742 1.00 0.00 H new ATOM 0 HG3 LYS X 36 37.494 -8.647 4.197 1.00 0.00 H new ATOM 0 HD2 LYS X 36 39.879 -9.204 4.021 1.00 0.00 H new ATOM 0 HD3 LYS X 36 39.625 -7.495 3.726 1.00 0.00 H new ATOM 0 HE2 LYS X 36 41.580 -7.878 5.184 1.00 0.00 H new ATOM 0 HE3 LYS X 36 40.345 -6.941 6.001 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 41.347 -8.751 7.346 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 39.655 -8.837 7.229 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 40.624 -9.883 6.307 1.00 0.00 H new ATOM 550 N ASN X 37 34.581 -5.369 6.624 1.00 0.00 N ATOM 551 CA ASN X 37 34.116 -4.135 7.268 1.00 0.00 C ATOM 552 C ASN X 37 34.894 -2.927 6.738 1.00 0.00 C ATOM 553 O ASN X 37 35.280 -2.030 7.491 1.00 0.00 O ATOM 554 CB ASN X 37 34.242 -4.241 8.799 1.00 0.00 C ATOM 555 CG ASN X 37 33.687 -3.027 9.523 1.00 0.00 C ATOM 556 OD1 ASN X 37 32.491 -2.734 9.455 1.00 0.00 O ATOM 557 ND2 ASN X 37 34.561 -2.305 10.211 1.00 0.00 N ATOM 0 H ASN X 37 33.859 -5.865 6.102 1.00 0.00 H new ATOM 0 HA ASN X 37 33.063 -3.995 7.025 1.00 0.00 H new ATOM 0 HB2 ASN X 37 33.717 -5.133 9.141 1.00 0.00 H new ATOM 0 HB3 ASN X 37 35.292 -4.368 9.064 1.00 0.00 H new ATOM 0 HD21 ASN X 37 34.253 -1.471 10.711 1.00 0.00 H new ATOM 0 HD22 ASN X 37 35.542 -2.584 10.241 1.00 0.00 H new ATOM 564 N TYR X 38 35.135 -2.926 5.428 1.00 0.00 N ATOM 565 CA TYR X 38 35.876 -1.857 4.769 1.00 0.00 C ATOM 566 C TYR X 38 37.237 -1.695 5.430 1.00 0.00 C ATOM 567 O TYR X 38 37.513 -0.683 6.078 1.00 0.00 O ATOM 568 CB TYR X 38 35.069 -0.554 4.821 1.00 0.00 C ATOM 569 CG TYR X 38 33.602 -0.753 4.502 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.190 -1.174 3.246 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.630 -0.539 5.470 1.00 0.00 C ATOM 572 CE1 TYR X 38 31.852 -1.373 2.963 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.292 -0.735 5.195 1.00 0.00 C ATOM 574 CZ TYR X 38 30.908 -1.153 3.940 1.00 0.00 C ATOM 575 OH TYR X 38 29.578 -1.351 3.660 1.00 0.00 O ATOM 0 H TYR X 38 34.823 -3.664 4.797 1.00 0.00 H new ATOM 0 HA TYR X 38 36.035 -2.111 3.721 1.00 0.00 H new ATOM 0 HB2 TYR X 38 35.163 -0.115 5.814 1.00 0.00 H new ATOM 0 HB3 TYR X 38 35.495 0.159 4.115 1.00 0.00 H new ATOM 0 HD1 TYR X 38 33.927 -1.349 2.476 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.926 -0.213 6.456 1.00 0.00 H new ATOM 0 HE1 TYR X 38 31.548 -1.700 1.979 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.550 -0.562 5.960 1.00 0.00 H new ATOM 0 HH TYR X 38 29.178 -1.915 4.354 1.00 0.00 H new ATOM 585 N ASP X 39 38.032 -2.759 5.379 1.00 0.00 N ATOM 586 CA ASP X 39 39.295 -2.793 6.091 1.00 0.00 C ATOM 587 C ASP X 39 40.408 -2.179 5.273 1.00 0.00 C ATOM 588 O ASP X 39 40.812 -2.721 4.246 1.00 0.00 O ATOM 589 CB ASP X 39 39.657 -4.225 6.462 1.00 0.00 C ATOM 590 CG ASP X 39 40.971 -4.312 7.191 1.00 0.00 C ATOM 591 OD1 ASP X 39 41.182 -3.518 8.127 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.779 -5.189 6.850 1.00 0.00 O ATOM 0 H ASP X 39 37.820 -3.606 4.851 1.00 0.00 H new ATOM 0 HA ASP X 39 39.176 -2.204 7.000 1.00 0.00 H new ATOM 0 HB2 ASP X 39 38.869 -4.646 7.086 1.00 0.00 H new ATOM 0 HB3 ASP X 39 39.705 -4.831 5.557 1.00 0.00 H new ATOM 597 N ILE X 40 40.978 -1.114 5.801 1.00 0.00 N ATOM 598 CA ILE X 40 42.144 -0.501 5.197 1.00 0.00 C ATOM 599 C ILE X 40 43.414 -1.107 5.766 1.00 0.00 C ATOM 600 O ILE X 40 44.513 -0.838 5.288 1.00 0.00 O ATOM 601 CB ILE X 40 42.145 1.028 5.387 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.915 1.401 6.859 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.095 1.661 4.493 1.00 0.00 C ATOM 604 CD1 ILE X 40 41.128 2.681 7.054 1.00 0.00 C ATOM 0 H ILE X 40 40.651 -0.654 6.650 1.00 0.00 H new ATOM 0 HA ILE X 40 42.106 -0.700 4.126 1.00 0.00 H new ATOM 0 HB ILE X 40 43.124 1.414 5.101 1.00 0.00 H new ATOM 0 HG12 ILE X 40 41.388 0.584 7.352 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.881 1.502 7.353 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.102 2.742 4.633 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.316 1.429 3.451 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.112 1.268 4.752 1.00 0.00 H new ATOM 0 HD11 ILE X 40 41.008 2.875 8.120 1.00 0.00 H new ATOM 0 HD12 ILE X 40 41.663 3.511 6.592 1.00 0.00 H new ATOM 0 HD13 ILE X 40 40.147 2.579 6.591 1.00 0.00 H new ATOM 616 N GLY X 41 43.245 -1.989 6.743 1.00 0.00 N ATOM 617 CA GLY X 41 44.375 -2.686 7.306 1.00 0.00 C ATOM 618 C GLY X 41 45.004 -3.627 6.309 1.00 0.00 C ATOM 619 O GLY X 41 46.229 -3.724 6.206 1.00 0.00 O ATOM 0 H GLY X 41 42.343 -2.231 7.153 1.00 0.00 H new ATOM 0 HA2 GLY X 41 45.118 -1.963 7.642 1.00 0.00 H new ATOM 0 HA3 GLY X 41 44.056 -3.247 8.184 1.00 0.00 H new ATOM 623 N ALA X 42 44.152 -4.289 5.551 1.00 0.00 N ATOM 624 CA ALA X 42 44.596 -5.208 4.511 1.00 0.00 C ATOM 625 C ALA X 42 44.555 -4.549 3.146 1.00 0.00 C ATOM 626 O ALA X 42 45.295 -4.932 2.241 1.00 0.00 O ATOM 627 CB ALA X 42 43.746 -6.467 4.518 1.00 0.00 C ATOM 0 H ALA X 42 43.139 -4.209 5.634 1.00 0.00 H new ATOM 0 HA ALA X 42 45.630 -5.482 4.722 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.091 -7.143 3.735 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.833 -6.959 5.487 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.704 -6.203 4.337 1.00 0.00 H new ATOM 633 N ALA X 43 43.690 -3.557 3.007 1.00 0.00 N ATOM 634 CA ALA X 43 43.553 -2.832 1.747 1.00 0.00 C ATOM 635 C ALA X 43 44.825 -2.071 1.419 1.00 0.00 C ATOM 636 O ALA X 43 45.245 -2.027 0.266 1.00 0.00 O ATOM 637 CB ALA X 43 42.375 -1.871 1.801 1.00 0.00 C ATOM 0 H ALA X 43 43.070 -3.233 3.750 1.00 0.00 H new ATOM 0 HA ALA X 43 43.372 -3.565 0.961 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.293 -1.342 0.851 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.458 -2.430 1.986 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.529 -1.151 2.605 1.00 0.00 H new ATOM 643 N LEU X 44 45.415 -1.446 2.432 1.00 0.00 N ATOM 644 CA LEU X 44 46.625 -0.652 2.241 1.00 0.00 C ATOM 645 C LEU X 44 47.795 -1.520 1.817 1.00 0.00 C ATOM 646 O LEU X 44 48.626 -1.089 1.018 1.00 0.00 O ATOM 647 CB LEU X 44 46.975 0.133 3.508 1.00 0.00 C ATOM 648 CG LEU X 44 46.426 1.563 3.555 1.00 0.00 C ATOM 649 CD1 LEU X 44 44.932 1.586 3.270 1.00 0.00 C ATOM 650 CD2 LEU X 44 46.719 2.204 4.901 1.00 0.00 C ATOM 0 H LEU X 44 45.076 -1.473 3.394 1.00 0.00 H new ATOM 0 HA LEU X 44 46.423 0.060 1.440 1.00 0.00 H new ATOM 0 HB2 LEU X 44 46.598 -0.414 4.372 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.060 0.173 3.605 1.00 0.00 H new ATOM 0 HG LEU X 44 46.927 2.140 2.778 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.570 2.613 3.310 1.00 0.00 H new ATOM 0 HD12 LEU X 44 44.744 1.173 2.279 1.00 0.00 H new ATOM 0 HD13 LEU X 44 44.410 0.988 4.017 1.00 0.00 H new ATOM 0 HD21 LEU X 44 46.322 3.219 4.915 1.00 0.00 H new ATOM 0 HD22 LEU X 44 46.250 1.620 5.692 1.00 0.00 H new ATOM 0 HD23 LEU X 44 47.797 2.234 5.063 1.00 0.00 H new ATOM 662 N ASP X 45 47.834 -2.751 2.314 1.00 0.00 N ATOM 663 CA ASP X 45 48.888 -3.686 1.943 1.00 0.00 C ATOM 664 C ASP X 45 48.901 -3.907 0.434 1.00 0.00 C ATOM 665 O ASP X 45 49.961 -4.047 -0.178 1.00 0.00 O ATOM 666 CB ASP X 45 48.700 -5.018 2.681 1.00 0.00 C ATOM 667 CG ASP X 45 49.863 -5.970 2.491 1.00 0.00 C ATOM 668 OD1 ASP X 45 50.078 -6.435 1.357 1.00 0.00 O ATOM 669 OD2 ASP X 45 50.561 -6.254 3.484 1.00 0.00 O ATOM 0 H ASP X 45 47.150 -3.123 2.973 1.00 0.00 H new ATOM 0 HA ASP X 45 49.848 -3.260 2.234 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.568 -4.822 3.745 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.786 -5.496 2.329 1.00 0.00 H new ATOM 674 N THR X 46 47.717 -3.986 -0.156 1.00 0.00 N ATOM 675 CA THR X 46 47.599 -4.258 -1.576 1.00 0.00 C ATOM 676 C THR X 46 47.473 -2.982 -2.423 1.00 0.00 C ATOM 677 O THR X 46 47.588 -3.047 -3.649 1.00 0.00 O ATOM 678 CB THR X 46 46.415 -5.190 -1.816 1.00 0.00 C ATOM 679 OG1 THR X 46 45.297 -4.783 -1.047 1.00 0.00 O ATOM 680 CG2 THR X 46 46.705 -6.633 -1.470 1.00 0.00 C ATOM 0 H THR X 46 46.827 -3.865 0.328 1.00 0.00 H new ATOM 0 HA THR X 46 48.522 -4.742 -1.897 1.00 0.00 H new ATOM 0 HB THR X 46 46.210 -5.125 -2.885 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.874 -4.007 -1.471 1.00 0.00 H new ATOM 0 HG21 THR X 46 45.820 -7.239 -1.665 1.00 0.00 H new ATOM 0 HG22 THR X 46 47.533 -6.994 -2.080 1.00 0.00 H new ATOM 0 HG23 THR X 46 46.971 -6.708 -0.416 1.00 0.00 H new ATOM 688 N ILE X 47 47.354 -1.815 -1.792 1.00 0.00 N ATOM 689 CA ILE X 47 47.360 -0.562 -2.551 1.00 0.00 C ATOM 690 C ILE X 47 48.727 0.124 -2.485 1.00 0.00 C ATOM 691 O ILE X 47 48.802 1.348 -2.401 1.00 0.00 O ATOM 692 CB ILE X 47 46.243 0.442 -2.155 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.220 0.694 -0.651 1.00 0.00 C ATOM 694 CG2 ILE X 47 44.873 -0.035 -2.638 1.00 0.00 C ATOM 695 CD1 ILE X 47 45.108 1.624 -0.217 1.00 0.00 C ATOM 0 H ILE X 47 47.254 -1.709 -0.782 1.00 0.00 H new ATOM 0 HA ILE X 47 47.147 -0.863 -3.577 1.00 0.00 H new ATOM 0 HB ILE X 47 46.472 1.386 -2.649 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.111 -0.258 -0.132 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.177 1.116 -0.346 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.112 0.689 -2.346 1.00 0.00 H new ATOM 0 HG22 ILE X 47 44.883 -0.132 -3.724 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.645 -1.002 -2.189 1.00 0.00 H new ATOM 0 HD11 ILE X 47 45.149 1.761 0.864 1.00 0.00 H new ATOM 0 HD12 ILE X 47 45.228 2.589 -0.709 1.00 0.00 H new ATOM 0 HD13 ILE X 47 44.145 1.193 -0.492 1.00 0.00 H new ATOM 707 N GLN X 48 49.785 -0.695 -2.628 1.00 0.00 N ATOM 708 CA GLN X 48 51.194 -0.247 -2.726 1.00 0.00 C ATOM 709 C GLN X 48 51.889 -0.136 -1.370 1.00 0.00 C ATOM 710 O GLN X 48 53.099 0.079 -1.316 1.00 0.00 O ATOM 711 CB GLN X 48 51.338 1.080 -3.491 1.00 0.00 C ATOM 712 CG GLN X 48 50.826 1.032 -4.923 1.00 0.00 C ATOM 713 CD GLN X 48 49.805 2.118 -5.201 1.00 0.00 C ATOM 714 OE1 GLN X 48 48.554 1.717 -5.382 1.00 0.00 O flip ATOM 715 NE2 GLN X 48 50.136 3.303 -5.234 1.00 0.00 N flip ATOM 0 H GLN X 48 49.686 -1.709 -2.680 1.00 0.00 H new ATOM 0 HA GLN X 48 51.694 -1.033 -3.293 1.00 0.00 H new ATOM 0 HB2 GLN X 48 50.800 1.859 -2.950 1.00 0.00 H new ATOM 0 HB3 GLN X 48 52.389 1.368 -3.502 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.665 1.139 -5.611 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.379 0.057 -5.115 1.00 0.00 H new ATOM 0 HE21 GLN X 48 51.111 3.564 -5.089 1.00 0.00 H new ATOM 0 HE22 GLN X 48 49.435 4.024 -5.406 1.00 0.00 H new ATOM 724 N TYR X 49 51.157 -0.302 -0.278 1.00 0.00 N ATOM 725 CA TYR X 49 51.770 -0.235 1.047 1.00 0.00 C ATOM 726 C TYR X 49 51.758 -1.589 1.738 1.00 0.00 C ATOM 727 O TYR X 49 51.021 -1.796 2.702 1.00 0.00 O ATOM 728 CB TYR X 49 51.066 0.805 1.923 1.00 0.00 C ATOM 729 CG TYR X 49 51.605 2.203 1.741 1.00 0.00 C ATOM 730 CD1 TYR X 49 51.615 2.812 0.495 1.00 0.00 C ATOM 731 CD2 TYR X 49 52.117 2.911 2.819 1.00 0.00 C ATOM 732 CE1 TYR X 49 52.121 4.083 0.326 1.00 0.00 C ATOM 733 CE2 TYR X 49 52.620 4.185 2.660 1.00 0.00 C ATOM 734 CZ TYR X 49 52.623 4.765 1.412 1.00 0.00 C ATOM 735 OH TYR X 49 53.134 6.031 1.250 1.00 0.00 O ATOM 0 H TYR X 49 50.153 -0.482 -0.278 1.00 0.00 H new ATOM 0 HA TYR X 49 52.808 0.066 0.907 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.000 0.801 1.694 1.00 0.00 H new ATOM 0 HB3 TYR X 49 51.168 0.517 2.969 1.00 0.00 H new ATOM 0 HD1 TYR X 49 51.219 2.281 -0.358 1.00 0.00 H new ATOM 0 HD2 TYR X 49 52.122 2.457 3.799 1.00 0.00 H new ATOM 0 HE1 TYR X 49 52.124 4.541 -0.652 1.00 0.00 H new ATOM 0 HE2 TYR X 49 53.010 4.725 3.510 1.00 0.00 H new ATOM 0 HH TYR X 49 53.446 6.371 2.115 1.00 0.00 H new