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 Set 1.1: X 34 GLN : amide:sc= -1.7! K(o=-1.7!,f=-0.059) USER MOD Set 1.2: X 38 TYR OH : rot 180:sc= 0.00787 USER MOD Set 2.1: X 16 GLN : amide:sc= -7.57! C(o=-7.7!,f=-2.4!) USER MOD Set 2.2: X 20 MET CE :methyl -142:sc= -0.148 (180deg=-0.858) USER MOD Single : X 13 SER OG : rot 170:sc= -0.818 USER MOD Single : X 15 SER OG : rot -160:sc= -0.872 USER MOD Single : X 17 MET CE :methyl 164:sc= -3.98 (180deg=-4.56!) USER MOD Single : X 19 SER OG : rot -83:sc= 1.22 USER MOD Single : X 23 SER OG : rot 180:sc= 0 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 35 THR OG1 : rot 76:sc= 1.11 USER MOD Single : X 36 LYS NZ :NH3+ 169:sc= -0.0301 (180deg=-0.245) USER MOD Single : X 37 ASN : amide:sc= -0.508 K(o=-0.51,f=-1.1) USER MOD Single : X 46 THR OG1 : rot 104:sc= 1.27 USER MOD Single : X 48 GLN : amide:sc= -2.69! C(o=-2.7!,f=-4.8!) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.263 6.626 -2.183 1.00 0.00 N ATOM 65 CA ALA X 6 29.867 7.672 -1.245 1.00 0.00 C ATOM 66 C ALA X 6 28.910 7.101 -0.215 1.00 0.00 C ATOM 67 O ALA X 6 28.046 7.801 0.317 1.00 0.00 O ATOM 68 CB ALA X 6 29.222 8.841 -1.976 1.00 0.00 C ATOM 0 HA ALA X 6 30.759 8.042 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA X 6 28.936 9.607 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA X 6 29.932 9.260 -2.689 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.336 8.494 -2.508 1.00 0.00 H new ATOM 74 N ASP X 7 29.104 5.828 0.080 1.00 0.00 N ATOM 75 CA ASP X 7 28.313 5.123 1.075 1.00 0.00 C ATOM 76 C ASP X 7 28.809 5.527 2.451 1.00 0.00 C ATOM 77 O ASP X 7 29.989 5.804 2.590 1.00 0.00 O ATOM 78 CB ASP X 7 28.492 3.611 0.860 1.00 0.00 C ATOM 79 CG ASP X 7 27.686 2.756 1.810 1.00 0.00 C ATOM 80 OD1 ASP X 7 26.449 2.734 1.684 1.00 0.00 O ATOM 81 OD2 ASP X 7 28.293 2.102 2.678 1.00 0.00 O ATOM 0 H ASP X 7 29.818 5.251 -0.365 1.00 0.00 H new ATOM 0 HA ASP X 7 27.255 5.372 0.987 1.00 0.00 H new ATOM 0 HB2 ASP X 7 28.210 3.364 -0.163 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.547 3.361 0.969 1.00 0.00 H new ATOM 86 N PRO X 8 27.939 5.575 3.482 1.00 0.00 N ATOM 87 CA PRO X 8 28.346 5.943 4.848 1.00 0.00 C ATOM 88 C PRO X 8 29.682 5.311 5.247 1.00 0.00 C ATOM 89 O PRO X 8 30.520 5.944 5.894 1.00 0.00 O ATOM 90 CB PRO X 8 27.217 5.374 5.705 1.00 0.00 C ATOM 91 CG PRO X 8 26.010 5.396 4.826 1.00 0.00 C ATOM 92 CD PRO X 8 26.498 5.280 3.401 1.00 0.00 C ATOM 0 HA PRO X 8 28.494 7.017 4.958 1.00 0.00 H new ATOM 0 HB2 PRO X 8 27.445 4.361 6.035 1.00 0.00 H new ATOM 0 HB3 PRO X 8 27.062 5.974 6.602 1.00 0.00 H new ATOM 0 HG2 PRO X 8 25.339 4.573 5.072 1.00 0.00 H new ATOM 0 HG3 PRO X 8 25.447 6.319 4.967 1.00 0.00 H new ATOM 0 HD2 PRO X 8 26.319 4.283 3.000 1.00 0.00 H new ATOM 0 HD3 PRO X 8 25.984 5.984 2.747 1.00 0.00 H new ATOM 100 N ARG X 9 29.900 4.095 4.759 1.00 0.00 N ATOM 101 CA ARG X 9 31.159 3.388 4.943 1.00 0.00 C ATOM 102 C ARG X 9 32.236 3.903 3.993 1.00 0.00 C ATOM 103 O ARG X 9 33.367 4.140 4.395 1.00 0.00 O ATOM 104 CB ARG X 9 30.954 1.907 4.653 1.00 0.00 C ATOM 105 CG ARG X 9 29.987 1.208 5.589 1.00 0.00 C ATOM 106 CD ARG X 9 30.573 1.048 6.984 1.00 0.00 C ATOM 107 NE ARG X 9 29.997 -0.100 7.681 1.00 0.00 N ATOM 108 CZ ARG X 9 28.729 -0.168 8.090 1.00 0.00 C ATOM 109 NH1 ARG X 9 27.928 0.881 7.953 1.00 0.00 N ATOM 110 NH2 ARG X 9 28.271 -1.281 8.646 1.00 0.00 N ATOM 0 H ARG X 9 29.207 3.572 4.224 1.00 0.00 H new ATOM 0 HA ARG X 9 31.480 3.551 5.972 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.593 1.797 3.630 1.00 0.00 H new ATOM 0 HB3 ARG X 9 31.919 1.403 4.706 1.00 0.00 H new ATOM 0 HG2 ARG X 9 29.060 1.778 5.647 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.734 0.228 5.186 1.00 0.00 H new ATOM 0 HD2 ARG X 9 31.654 0.927 6.913 1.00 0.00 H new ATOM 0 HD3 ARG X 9 30.391 1.954 7.562 1.00 0.00 H new ATOM 0 HE ARG X 9 30.603 -0.900 7.866 1.00 0.00 H new ATOM 0 HH11 ARG X 9 28.281 1.741 7.534 1.00 0.00 H new ATOM 0 HH12 ARG X 9 26.959 0.827 8.266 1.00 0.00 H new ATOM 0 HH21 ARG X 9 28.888 -2.085 8.761 1.00 0.00 H new ATOM 0 HH22 ARG X 9 27.302 -1.333 8.959 1.00 0.00 H new ATOM 124 N LEU X 10 31.924 3.860 2.703 1.00 0.00 N ATOM 125 CA LEU X 10 32.900 4.087 1.658 1.00 0.00 C ATOM 126 C LEU X 10 33.305 5.548 1.544 1.00 0.00 C ATOM 127 O LEU X 10 34.444 5.834 1.238 1.00 0.00 O ATOM 128 CB LEU X 10 32.350 3.572 0.329 1.00 0.00 C ATOM 129 CG LEU X 10 31.952 2.092 0.342 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.428 1.660 -1.015 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.128 1.219 0.750 1.00 0.00 C ATOM 0 H LEU X 10 30.984 3.666 2.357 1.00 0.00 H new ATOM 0 HA LEU X 10 33.804 3.537 1.921 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.480 4.168 0.054 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.100 3.728 -0.446 1.00 0.00 H new ATOM 0 HG LEU X 10 31.156 1.968 1.076 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.152 0.606 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.552 2.256 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU X 10 32.202 1.808 -1.768 1.00 0.00 H new ATOM 0 HD21 LEU X 10 32.821 0.173 0.752 1.00 0.00 H new ATOM 0 HD22 LEU X 10 33.946 1.356 0.042 1.00 0.00 H new ATOM 0 HD23 LEU X 10 33.461 1.501 1.749 1.00 0.00 H new ATOM 143 N ILE X 11 32.416 6.469 1.877 1.00 0.00 N ATOM 144 CA ILE X 11 32.776 7.883 1.883 1.00 0.00 C ATOM 145 C ILE X 11 33.849 8.136 2.947 1.00 0.00 C ATOM 146 O ILE X 11 34.634 9.080 2.861 1.00 0.00 O ATOM 147 CB ILE X 11 31.542 8.789 2.129 1.00 0.00 C ATOM 148 CG1 ILE X 11 31.895 10.260 1.915 1.00 0.00 C ATOM 149 CG2 ILE X 11 30.975 8.582 3.527 1.00 0.00 C ATOM 150 CD1 ILE X 11 30.728 11.197 2.130 1.00 0.00 C ATOM 0 H ILE X 11 31.452 6.271 2.144 1.00 0.00 H new ATOM 0 HA ILE X 11 33.172 8.137 0.900 1.00 0.00 H new ATOM 0 HB ILE X 11 30.777 8.506 1.406 1.00 0.00 H new ATOM 0 HG12 ILE X 11 32.701 10.535 2.595 1.00 0.00 H new ATOM 0 HG13 ILE X 11 32.274 10.391 0.901 1.00 0.00 H new ATOM 0 HG21 ILE X 11 30.111 9.231 3.669 1.00 0.00 H new ATOM 0 HG22 ILE X 11 30.671 7.542 3.646 1.00 0.00 H new ATOM 0 HG23 ILE X 11 31.737 8.825 4.268 1.00 0.00 H new ATOM 0 HD11 ILE X 11 31.050 12.224 1.961 1.00 0.00 H new ATOM 0 HD12 ILE X 11 29.928 10.948 1.432 1.00 0.00 H new ATOM 0 HD13 ILE X 11 30.363 11.095 3.152 1.00 0.00 H new ATOM 162 N GLU X 12 33.930 7.221 3.902 1.00 0.00 N ATOM 163 CA GLU X 12 34.961 7.265 4.924 1.00 0.00 C ATOM 164 C GLU X 12 36.150 6.368 4.558 1.00 0.00 C ATOM 165 O GLU X 12 37.303 6.786 4.647 1.00 0.00 O ATOM 166 CB GLU X 12 34.374 6.841 6.272 1.00 0.00 C ATOM 167 CG GLU X 12 35.361 6.914 7.421 1.00 0.00 C ATOM 168 CD GLU X 12 34.770 6.405 8.711 1.00 0.00 C ATOM 169 OE1 GLU X 12 34.312 5.248 8.738 1.00 0.00 O ATOM 170 OE2 GLU X 12 34.769 7.158 9.702 1.00 0.00 O ATOM 0 H GLU X 12 33.287 6.434 3.989 1.00 0.00 H new ATOM 0 HA GLU X 12 35.326 8.290 4.994 1.00 0.00 H new ATOM 0 HB2 GLU X 12 33.518 7.476 6.500 1.00 0.00 H new ATOM 0 HB3 GLU X 12 34.001 5.820 6.190 1.00 0.00 H new ATOM 0 HG2 GLU X 12 36.248 6.330 7.174 1.00 0.00 H new ATOM 0 HG3 GLU X 12 35.686 7.946 7.554 1.00 0.00 H new ATOM 177 N SER X 13 35.865 5.083 4.370 1.00 0.00 N ATOM 178 CA SER X 13 36.909 4.067 4.260 1.00 0.00 C ATOM 179 C SER X 13 37.352 3.806 2.815 1.00 0.00 C ATOM 180 O SER X 13 38.484 3.388 2.579 1.00 0.00 O ATOM 181 CB SER X 13 36.408 2.765 4.900 1.00 0.00 C ATOM 182 OG SER X 13 37.441 1.806 5.025 1.00 0.00 O ATOM 0 H SER X 13 34.916 4.719 4.290 1.00 0.00 H new ATOM 0 HA SER X 13 37.787 4.444 4.785 1.00 0.00 H new ATOM 0 HB2 SER X 13 35.992 2.981 5.884 1.00 0.00 H new ATOM 0 HB3 SER X 13 35.600 2.351 4.296 1.00 0.00 H new ATOM 0 HG SER X 13 37.126 1.055 5.571 1.00 0.00 H new ATOM 188 N LEU X 14 36.508 4.108 1.837 1.00 0.00 N ATOM 189 CA LEU X 14 36.900 3.939 0.448 1.00 0.00 C ATOM 190 C LEU X 14 37.481 5.237 -0.042 1.00 0.00 C ATOM 191 O LEU X 14 38.549 5.275 -0.653 1.00 0.00 O ATOM 192 CB LEU X 14 35.697 3.546 -0.413 1.00 0.00 C ATOM 193 CG LEU X 14 36.035 3.012 -1.804 1.00 0.00 C ATOM 194 CD1 LEU X 14 36.626 1.617 -1.703 1.00 0.00 C ATOM 195 CD2 LEU X 14 34.800 3.004 -2.688 1.00 0.00 C ATOM 0 H LEU X 14 35.563 4.465 1.978 1.00 0.00 H new ATOM 0 HA LEU X 14 37.639 3.141 0.373 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.123 2.788 0.119 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.050 4.417 -0.523 1.00 0.00 H new ATOM 0 HG LEU X 14 36.775 3.671 -2.257 1.00 0.00 H new ATOM 0 HD11 LEU X 14 36.862 1.249 -2.701 1.00 0.00 H new ATOM 0 HD12 LEU X 14 37.536 1.650 -1.104 1.00 0.00 H new ATOM 0 HD13 LEU X 14 35.905 0.950 -1.231 1.00 0.00 H new ATOM 0 HD21 LEU X 14 35.061 2.620 -3.674 1.00 0.00 H new ATOM 0 HD22 LEU X 14 34.037 2.367 -2.241 1.00 0.00 H new ATOM 0 HD23 LEU X 14 34.415 4.019 -2.784 1.00 0.00 H new ATOM 207 N SER X 15 36.781 6.311 0.281 1.00 0.00 N ATOM 208 CA SER X 15 37.219 7.642 -0.074 1.00 0.00 C ATOM 209 C SER X 15 38.520 8.003 0.640 1.00 0.00 C ATOM 210 O SER X 15 39.276 8.845 0.161 1.00 0.00 O ATOM 211 CB SER X 15 36.135 8.670 0.238 1.00 0.00 C ATOM 212 OG SER X 15 34.944 8.386 -0.476 1.00 0.00 O ATOM 0 H SER X 15 35.899 6.282 0.793 1.00 0.00 H new ATOM 0 HA SER X 15 37.408 7.655 -1.147 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.929 8.673 1.308 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.490 9.668 -0.021 1.00 0.00 H new ATOM 0 HG SER X 15 34.389 9.193 -0.521 1.00 0.00 H new ATOM 218 N GLN X 16 38.838 7.270 1.712 1.00 0.00 N ATOM 219 CA GLN X 16 40.122 7.423 2.390 1.00 0.00 C ATOM 220 C GLN X 16 41.247 7.178 1.396 1.00 0.00 C ATOM 221 O GLN X 16 42.269 7.858 1.410 1.00 0.00 O ATOM 222 CB GLN X 16 40.234 6.427 3.563 1.00 0.00 C ATOM 223 CG GLN X 16 41.461 6.619 4.458 1.00 0.00 C ATOM 224 CD GLN X 16 42.701 5.842 4.012 1.00 0.00 C ATOM 225 OE1 GLN X 16 43.763 5.959 4.621 1.00 0.00 O ATOM 226 NE2 GLN X 16 42.572 5.033 2.965 1.00 0.00 N ATOM 0 H GLN X 16 38.224 6.568 2.125 1.00 0.00 H new ATOM 0 HA GLN X 16 40.197 8.435 2.787 1.00 0.00 H new ATOM 0 HB2 GLN X 16 39.338 6.510 4.178 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.251 5.414 3.160 1.00 0.00 H new ATOM 0 HG2 GLN X 16 41.706 7.680 4.493 1.00 0.00 H new ATOM 0 HG3 GLN X 16 41.205 6.317 5.474 1.00 0.00 H new ATOM 0 HE21 GLN X 16 41.676 4.961 2.484 1.00 0.00 H new ATOM 0 HE22 GLN X 16 43.369 4.484 2.643 1.00 0.00 H new ATOM 235 N MET X 17 41.061 6.156 0.571 1.00 0.00 N ATOM 236 CA MET X 17 42.071 5.754 -0.391 1.00 0.00 C ATOM 237 C MET X 17 41.924 6.541 -1.688 1.00 0.00 C ATOM 238 O MET X 17 42.915 6.858 -2.344 1.00 0.00 O ATOM 239 CB MET X 17 41.958 4.249 -0.668 1.00 0.00 C ATOM 240 CG MET X 17 41.335 3.467 0.484 1.00 0.00 C ATOM 241 SD MET X 17 41.743 1.715 0.456 1.00 0.00 S ATOM 242 CE MET X 17 43.477 1.771 0.885 1.00 0.00 C ATOM 0 H MET X 17 40.213 5.589 0.551 1.00 0.00 H new ATOM 0 HA MET X 17 43.055 5.967 0.028 1.00 0.00 H new ATOM 0 HB2 MET X 17 41.360 4.096 -1.567 1.00 0.00 H new ATOM 0 HB3 MET X 17 42.951 3.849 -0.874 1.00 0.00 H new ATOM 0 HG2 MET X 17 41.670 3.896 1.428 1.00 0.00 H new ATOM 0 HG3 MET X 17 40.252 3.582 0.448 1.00 0.00 H new ATOM 0 HE1 MET X 17 43.810 0.778 1.186 1.00 0.00 H new ATOM 0 HE2 MET X 17 44.055 2.101 0.022 1.00 0.00 H new ATOM 0 HE3 MET X 17 43.626 2.469 1.709 1.00 0.00 H new ATOM 252 N LEU X 18 40.681 6.833 -2.062 1.00 0.00 N ATOM 253 CA LEU X 18 40.403 7.559 -3.302 1.00 0.00 C ATOM 254 C LEU X 18 41.005 8.963 -3.295 1.00 0.00 C ATOM 255 O LEU X 18 41.531 9.421 -4.309 1.00 0.00 O ATOM 256 CB LEU X 18 38.894 7.649 -3.558 1.00 0.00 C ATOM 257 CG LEU X 18 38.300 6.544 -4.441 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.953 6.542 -5.815 1.00 0.00 C ATOM 259 CD2 LEU X 18 38.449 5.182 -3.787 1.00 0.00 C ATOM 0 H LEU X 18 39.851 6.579 -1.527 1.00 0.00 H new ATOM 0 HA LEU X 18 40.873 6.993 -4.106 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.380 7.636 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.680 8.612 -4.021 1.00 0.00 H new ATOM 0 HG LEU X 18 37.237 6.751 -4.561 1.00 0.00 H new ATOM 0 HD11 LEU X 18 38.516 5.751 -6.424 1.00 0.00 H new ATOM 0 HD12 LEU X 18 38.787 7.505 -6.298 1.00 0.00 H new ATOM 0 HD13 LEU X 18 40.024 6.369 -5.709 1.00 0.00 H new ATOM 0 HD21 LEU X 18 38.019 4.418 -4.435 1.00 0.00 H new ATOM 0 HD22 LEU X 18 39.506 4.969 -3.627 1.00 0.00 H new ATOM 0 HD23 LEU X 18 37.929 5.179 -2.829 1.00 0.00 H new ATOM 271 N SER X 19 40.844 9.683 -2.192 1.00 0.00 N ATOM 272 CA SER X 19 41.289 11.072 -2.130 1.00 0.00 C ATOM 273 C SER X 19 42.754 11.194 -1.715 1.00 0.00 C ATOM 274 O SER X 19 43.397 12.203 -1.998 1.00 0.00 O ATOM 275 CB SER X 19 40.402 11.877 -1.177 1.00 0.00 C ATOM 276 OG SER X 19 40.341 11.275 0.107 1.00 0.00 O ATOM 0 H SER X 19 40.413 9.334 -1.336 1.00 0.00 H new ATOM 0 HA SER X 19 41.201 11.481 -3.137 1.00 0.00 H new ATOM 0 HB2 SER X 19 40.790 12.892 -1.087 1.00 0.00 H new ATOM 0 HB3 SER X 19 39.397 11.955 -1.592 1.00 0.00 H new ATOM 0 HG SER X 19 39.662 10.569 0.105 1.00 0.00 H new ATOM 282 N MET X 20 43.271 10.193 -1.007 1.00 0.00 N ATOM 283 CA MET X 20 44.650 10.248 -0.524 1.00 0.00 C ATOM 284 C MET X 20 45.630 9.910 -1.640 1.00 0.00 C ATOM 285 O MET X 20 46.749 10.426 -1.674 1.00 0.00 O ATOM 286 CB MET X 20 44.848 9.292 0.656 1.00 0.00 C ATOM 287 CG MET X 20 46.227 9.371 1.292 1.00 0.00 C ATOM 288 SD MET X 20 46.399 8.269 2.707 1.00 0.00 S ATOM 289 CE MET X 20 45.144 8.927 3.805 1.00 0.00 C ATOM 0 H MET X 20 42.764 9.344 -0.757 1.00 0.00 H new ATOM 0 HA MET X 20 44.846 11.266 -0.187 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.096 9.508 1.415 1.00 0.00 H new ATOM 0 HB3 MET X 20 44.674 8.271 0.316 1.00 0.00 H new ATOM 0 HG2 MET X 20 46.982 9.121 0.547 1.00 0.00 H new ATOM 0 HG3 MET X 20 46.419 10.396 1.609 1.00 0.00 H new ATOM 0 HE1 MET X 20 45.505 8.891 4.833 1.00 0.00 H new ATOM 0 HE2 MET X 20 44.928 9.960 3.533 1.00 0.00 H new ATOM 0 HE3 MET X 20 44.236 8.331 3.718 1.00 0.00 H new ATOM 299 N GLY X 21 45.214 9.043 -2.548 1.00 0.00 N ATOM 300 CA GLY X 21 46.084 8.656 -3.638 1.00 0.00 C ATOM 301 C GLY X 21 46.502 7.208 -3.544 1.00 0.00 C ATOM 302 O GLY X 21 47.670 6.878 -3.747 1.00 0.00 O ATOM 0 H GLY X 21 44.294 8.602 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.574 8.825 -4.586 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.971 9.290 -3.636 1.00 0.00 H new ATOM 306 N PHE X 22 45.538 6.331 -3.309 1.00 0.00 N ATOM 307 CA PHE X 22 45.795 4.910 -3.274 1.00 0.00 C ATOM 308 C PHE X 22 45.059 4.267 -4.422 1.00 0.00 C ATOM 309 O PHE X 22 44.155 4.874 -5.001 1.00 0.00 O ATOM 310 CB PHE X 22 45.342 4.301 -1.945 1.00 0.00 C ATOM 311 CG PHE X 22 46.258 4.590 -0.784 1.00 0.00 C ATOM 312 CD1 PHE X 22 47.491 5.195 -0.977 1.00 0.00 C ATOM 313 CD2 PHE X 22 45.887 4.239 0.504 1.00 0.00 C ATOM 314 CE1 PHE X 22 48.330 5.446 0.090 1.00 0.00 C ATOM 315 CE2 PHE X 22 46.723 4.486 1.574 1.00 0.00 C ATOM 316 CZ PHE X 22 47.945 5.090 1.367 1.00 0.00 C ATOM 0 H PHE X 22 44.565 6.587 -3.139 1.00 0.00 H new ATOM 0 HA PHE X 22 46.867 4.733 -3.366 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.346 4.675 -1.708 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.256 3.221 -2.065 1.00 0.00 H new ATOM 0 HD1 PHE X 22 47.798 5.473 -1.974 1.00 0.00 H new ATOM 0 HD2 PHE X 22 44.931 3.766 0.673 1.00 0.00 H new ATOM 0 HE1 PHE X 22 49.286 5.920 -0.074 1.00 0.00 H new ATOM 0 HE2 PHE X 22 46.420 4.206 2.572 1.00 0.00 H new ATOM 0 HZ PHE X 22 48.600 5.284 2.203 1.00 0.00 H new ATOM 326 N SER X 23 45.426 3.050 -4.749 1.00 0.00 N ATOM 327 CA SER X 23 44.776 2.357 -5.841 1.00 0.00 C ATOM 328 C SER X 23 44.785 0.859 -5.600 1.00 0.00 C ATOM 329 O SER X 23 45.705 0.335 -4.974 1.00 0.00 O ATOM 330 CB SER X 23 45.469 2.662 -7.175 1.00 0.00 C ATOM 331 OG SER X 23 45.357 4.035 -7.521 1.00 0.00 O ATOM 0 H SER X 23 46.163 2.522 -4.281 1.00 0.00 H new ATOM 0 HA SER X 23 43.746 2.709 -5.891 1.00 0.00 H new ATOM 0 HB2 SER X 23 46.522 2.387 -7.110 1.00 0.00 H new ATOM 0 HB3 SER X 23 45.028 2.051 -7.963 1.00 0.00 H new ATOM 0 HG SER X 23 45.810 4.195 -8.375 1.00 0.00 H new ATOM 337 N ASP X 24 43.783 0.168 -6.117 1.00 0.00 N ATOM 338 CA ASP X 24 43.708 -1.277 -5.966 1.00 0.00 C ATOM 339 C ASP X 24 44.762 -1.985 -6.803 1.00 0.00 C ATOM 340 O ASP X 24 44.890 -1.751 -8.004 1.00 0.00 O ATOM 341 CB ASP X 24 42.313 -1.800 -6.319 1.00 0.00 C ATOM 342 CG ASP X 24 41.706 -1.115 -7.523 1.00 0.00 C ATOM 343 OD1 ASP X 24 42.183 -1.343 -8.646 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.750 -0.340 -7.340 1.00 0.00 O ATOM 0 H ASP X 24 43.013 0.581 -6.643 1.00 0.00 H new ATOM 0 HA ASP X 24 43.905 -1.498 -4.917 1.00 0.00 H new ATOM 0 HB2 ASP X 24 42.372 -2.872 -6.510 1.00 0.00 H new ATOM 0 HB3 ASP X 24 41.654 -1.665 -5.462 1.00 0.00 H new ATOM 349 N GLU X 25 45.494 -2.870 -6.140 1.00 0.00 N ATOM 350 CA GLU X 25 46.535 -3.674 -6.769 1.00 0.00 C ATOM 351 C GLU X 25 45.988 -4.491 -7.943 1.00 0.00 C ATOM 352 O GLU X 25 46.710 -4.798 -8.891 1.00 0.00 O ATOM 353 CB GLU X 25 47.150 -4.597 -5.708 1.00 0.00 C ATOM 354 CG GLU X 25 48.173 -5.586 -6.233 1.00 0.00 C ATOM 355 CD GLU X 25 48.603 -6.564 -5.168 1.00 0.00 C ATOM 356 OE1 GLU X 25 49.229 -6.128 -4.182 1.00 0.00 O ATOM 357 OE2 GLU X 25 48.286 -7.762 -5.298 1.00 0.00 O ATOM 0 H GLU X 25 45.382 -3.052 -5.143 1.00 0.00 H new ATOM 0 HA GLU X 25 47.298 -3.010 -7.174 1.00 0.00 H new ATOM 0 HB2 GLU X 25 47.622 -3.981 -4.942 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.348 -5.151 -5.221 1.00 0.00 H new ATOM 0 HG2 GLU X 25 47.752 -6.131 -7.078 1.00 0.00 H new ATOM 0 HG3 GLU X 25 49.044 -5.046 -6.604 1.00 0.00 H new ATOM 364 N GLY X 26 44.719 -4.862 -7.861 1.00 0.00 N ATOM 365 CA GLY X 26 44.120 -5.671 -8.912 1.00 0.00 C ATOM 366 C GLY X 26 42.649 -5.375 -9.162 1.00 0.00 C ATOM 367 O GLY X 26 42.113 -5.749 -10.204 1.00 0.00 O ATOM 0 H GLY X 26 44.093 -4.621 -7.092 1.00 0.00 H new ATOM 0 HA2 GLY X 26 44.674 -5.513 -9.837 1.00 0.00 H new ATOM 0 HA3 GLY X 26 44.228 -6.724 -8.652 1.00 0.00 H new ATOM 371 N GLY X 27 41.977 -4.749 -8.202 1.00 0.00 N ATOM 372 CA GLY X 27 40.553 -4.477 -8.355 1.00 0.00 C ATOM 373 C GLY X 27 39.742 -4.993 -7.184 1.00 0.00 C ATOM 374 O GLY X 27 38.571 -5.337 -7.322 1.00 0.00 O ATOM 0 H GLY X 27 42.386 -4.426 -7.325 1.00 0.00 H new ATOM 0 HA2 GLY X 27 40.399 -3.403 -8.456 1.00 0.00 H new ATOM 0 HA3 GLY X 27 40.194 -4.938 -9.275 1.00 0.00 H new ATOM 378 N TRP X 28 40.391 -5.071 -6.034 1.00 0.00 N ATOM 379 CA TRP X 28 39.787 -5.571 -4.817 1.00 0.00 C ATOM 380 C TRP X 28 39.267 -4.438 -3.944 1.00 0.00 C ATOM 381 O TRP X 28 38.851 -4.687 -2.820 1.00 0.00 O ATOM 382 CB TRP X 28 40.833 -6.356 -4.021 1.00 0.00 C ATOM 383 CG TRP X 28 42.126 -5.608 -3.898 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.258 -5.807 -4.628 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.402 -4.509 -3.020 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.220 -4.905 -4.251 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.715 -4.098 -3.269 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.662 -3.833 -2.048 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.300 -3.045 -2.586 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.243 -2.789 -1.368 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.552 -2.403 -1.640 1.00 0.00 C ATOM 0 H TRP X 28 41.363 -4.785 -5.921 1.00 0.00 H new ATOM 0 HA TRP X 28 38.948 -6.209 -5.097 1.00 0.00 H new ATOM 0 HB2 TRP X 28 40.444 -6.572 -3.026 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.014 -7.314 -4.508 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.380 -6.562 -5.390 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.161 -4.846 -4.640 1.00 0.00 H new ATOM 0 HE3 TRP X 28 40.645 -4.127 -1.833 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.315 -2.741 -2.794 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.677 -2.262 -0.614 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.985 -1.579 -1.092 1.00 0.00 H new ATOM 402 N LEU X 29 39.519 -3.197 -4.359 1.00 0.00 N ATOM 403 CA LEU X 29 39.306 -2.034 -3.488 1.00 0.00 C ATOM 404 C LEU X 29 37.940 -2.059 -2.795 1.00 0.00 C ATOM 405 O LEU X 29 37.822 -1.665 -1.639 1.00 0.00 O ATOM 406 CB LEU X 29 39.498 -0.738 -4.280 1.00 0.00 C ATOM 407 CG LEU X 29 39.280 0.557 -3.499 1.00 0.00 C ATOM 408 CD1 LEU X 29 40.263 0.659 -2.346 1.00 0.00 C ATOM 409 CD2 LEU X 29 39.421 1.759 -4.419 1.00 0.00 C ATOM 0 H LEU X 29 39.870 -2.968 -5.289 1.00 0.00 H new ATOM 0 HA LEU X 29 40.054 -2.080 -2.696 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.509 -0.729 -4.686 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.814 -0.748 -5.128 1.00 0.00 H new ATOM 0 HG LEU X 29 38.270 0.545 -3.090 1.00 0.00 H new ATOM 0 HD11 LEU X 29 40.091 1.588 -1.803 1.00 0.00 H new ATOM 0 HD12 LEU X 29 40.123 -0.187 -1.673 1.00 0.00 H new ATOM 0 HD13 LEU X 29 41.281 0.649 -2.734 1.00 0.00 H new ATOM 0 HD21 LEU X 29 39.263 2.674 -3.849 1.00 0.00 H new ATOM 0 HD22 LEU X 29 40.421 1.770 -4.853 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.680 1.696 -5.216 1.00 0.00 H new ATOM 421 N THR X 30 36.933 -2.605 -3.453 1.00 0.00 N ATOM 422 CA THR X 30 35.630 -2.757 -2.824 1.00 0.00 C ATOM 423 C THR X 30 35.508 -4.107 -2.107 1.00 0.00 C ATOM 424 O THR X 30 34.853 -4.203 -1.071 1.00 0.00 O ATOM 425 CB THR X 30 34.521 -2.609 -3.863 1.00 0.00 C ATOM 426 OG1 THR X 30 34.694 -3.542 -4.913 1.00 0.00 O ATOM 427 CG2 THR X 30 34.460 -1.229 -4.479 1.00 0.00 C ATOM 0 H THR X 30 36.989 -2.948 -4.412 1.00 0.00 H new ATOM 0 HA THR X 30 35.526 -1.970 -2.077 1.00 0.00 H new ATOM 0 HB THR X 30 33.591 -2.789 -3.324 1.00 0.00 H new ATOM 0 HG1 THR X 30 33.974 -3.434 -5.569 1.00 0.00 H new ATOM 0 HG21 THR X 30 33.651 -1.192 -5.208 1.00 0.00 H new ATOM 0 HG22 THR X 30 34.280 -0.490 -3.699 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.406 -1.010 -4.975 1.00 0.00 H new ATOM 435 N ARG X 31 36.036 -5.166 -2.728 1.00 0.00 N ATOM 436 CA ARG X 31 35.862 -6.526 -2.210 1.00 0.00 C ATOM 437 C ARG X 31 36.699 -6.796 -0.951 1.00 0.00 C ATOM 438 O ARG X 31 36.239 -7.480 -0.035 1.00 0.00 O ATOM 439 CB ARG X 31 36.153 -7.565 -3.316 1.00 0.00 C ATOM 440 CG ARG X 31 37.585 -7.633 -3.815 1.00 0.00 C ATOM 441 CD ARG X 31 38.414 -8.602 -2.980 1.00 0.00 C ATOM 442 NE ARG X 31 37.719 -9.871 -2.762 1.00 0.00 N ATOM 443 CZ ARG X 31 37.620 -10.842 -3.668 1.00 0.00 C ATOM 444 NH1 ARG X 31 38.245 -10.738 -4.834 1.00 0.00 N ATOM 445 NH2 ARG X 31 36.904 -11.922 -3.396 1.00 0.00 N ATOM 0 H ARG X 31 36.585 -5.108 -3.586 1.00 0.00 H new ATOM 0 HA ARG X 31 34.820 -6.623 -1.905 1.00 0.00 H new ATOM 0 HB2 ARG X 31 35.874 -8.550 -2.942 1.00 0.00 H new ATOM 0 HB3 ARG X 31 35.504 -7.351 -4.166 1.00 0.00 H new ATOM 0 HG2 ARG X 31 37.595 -7.948 -4.859 1.00 0.00 H new ATOM 0 HG3 ARG X 31 38.034 -6.640 -3.777 1.00 0.00 H new ATOM 0 HD2 ARG X 31 39.364 -8.790 -3.480 1.00 0.00 H new ATOM 0 HD3 ARG X 31 38.645 -8.145 -2.018 1.00 0.00 H new ATOM 0 HE ARG X 31 37.280 -10.022 -1.854 1.00 0.00 H new ATOM 0 HH11 ARG X 31 38.805 -9.911 -5.040 1.00 0.00 H new ATOM 0 HH12 ARG X 31 38.165 -11.485 -5.524 1.00 0.00 H new ATOM 0 HH21 ARG X 31 36.432 -12.007 -2.496 1.00 0.00 H new ATOM 0 HH22 ARG X 31 36.825 -12.669 -4.086 1.00 0.00 H new ATOM 459 N LEU X 32 37.912 -6.249 -0.899 1.00 0.00 N ATOM 460 CA LEU X 32 38.790 -6.422 0.257 1.00 0.00 C ATOM 461 C LEU X 32 38.137 -5.820 1.490 1.00 0.00 C ATOM 462 O LEU X 32 37.928 -6.506 2.493 1.00 0.00 O ATOM 463 CB LEU X 32 40.152 -5.762 -0.017 1.00 0.00 C ATOM 464 CG LEU X 32 41.268 -5.980 1.025 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.071 -5.110 2.258 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.355 -7.441 1.426 1.00 0.00 C ATOM 0 H LEU X 32 38.310 -5.680 -1.646 1.00 0.00 H new ATOM 0 HA LEU X 32 38.953 -7.485 0.434 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.514 -6.124 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU X 32 39.992 -4.689 -0.120 1.00 0.00 H new ATOM 0 HG LEU X 32 42.206 -5.686 0.555 1.00 0.00 H new ATOM 0 HD11 LEU X 32 41.879 -5.295 2.966 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.077 -4.060 1.967 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.116 -5.352 2.725 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.149 -7.570 2.162 1.00 0.00 H new ATOM 0 HD22 LEU X 32 40.405 -7.757 1.858 1.00 0.00 H new ATOM 0 HD23 LEU X 32 41.573 -8.047 0.547 1.00 0.00 H new ATOM 478 N LEU X 33 37.781 -4.544 1.391 1.00 0.00 N ATOM 479 CA LEU X 33 37.109 -3.851 2.481 1.00 0.00 C ATOM 480 C LEU X 33 35.832 -4.578 2.872 1.00 0.00 C ATOM 481 O LEU X 33 35.611 -4.852 4.040 1.00 0.00 O ATOM 482 CB LEU X 33 36.783 -2.403 2.097 1.00 0.00 C ATOM 483 CG LEU X 33 37.946 -1.409 2.202 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.039 -1.726 1.197 1.00 0.00 C ATOM 485 CD2 LEU X 33 37.447 0.011 2.008 1.00 0.00 C ATOM 0 H LEU X 33 37.947 -3.969 0.565 1.00 0.00 H new ATOM 0 HA LEU X 33 37.788 -3.840 3.334 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.412 -2.393 1.072 1.00 0.00 H new ATOM 0 HB3 LEU X 33 35.971 -2.052 2.733 1.00 0.00 H new ATOM 0 HG LEU X 33 38.373 -1.501 3.201 1.00 0.00 H new ATOM 0 HD11 LEU X 33 39.848 -1.002 1.299 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.424 -2.729 1.382 1.00 0.00 H new ATOM 0 HD13 LEU X 33 38.631 -1.675 0.188 1.00 0.00 H new ATOM 0 HD21 LEU X 33 38.284 0.705 2.085 1.00 0.00 H new ATOM 0 HD22 LEU X 33 36.988 0.104 1.024 1.00 0.00 H new ATOM 0 HD23 LEU X 33 36.709 0.246 2.776 1.00 0.00 H new ATOM 497 N GLN X 34 35.000 -4.883 1.883 1.00 0.00 N ATOM 498 CA GLN X 34 33.729 -5.577 2.109 1.00 0.00 C ATOM 499 C GLN X 34 33.900 -6.812 2.996 1.00 0.00 C ATOM 500 O GLN X 34 33.112 -7.038 3.915 1.00 0.00 O ATOM 501 CB GLN X 34 33.126 -5.978 0.764 1.00 0.00 C ATOM 502 CG GLN X 34 31.698 -6.503 0.840 1.00 0.00 C ATOM 503 CD GLN X 34 30.675 -5.429 1.176 1.00 0.00 C ATOM 504 OE1 GLN X 34 29.498 -5.725 1.372 1.00 0.00 O ATOM 505 NE2 GLN X 34 31.111 -4.179 1.246 1.00 0.00 N ATOM 0 H GLN X 34 35.182 -4.659 0.905 1.00 0.00 H new ATOM 0 HA GLN X 34 33.059 -4.893 2.631 1.00 0.00 H new ATOM 0 HB2 GLN X 34 33.147 -5.114 0.100 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.757 -6.743 0.312 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.435 -6.958 -0.115 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.648 -7.290 1.593 1.00 0.00 H new ATOM 0 HE21 GLN X 34 32.095 -3.972 1.077 1.00 0.00 H new ATOM 0 HE22 GLN X 34 30.462 -3.424 1.469 1.00 0.00 H new ATOM 514 N THR X 35 34.932 -7.601 2.723 1.00 0.00 N ATOM 515 CA THR X 35 35.198 -8.802 3.505 1.00 0.00 C ATOM 516 C THR X 35 35.738 -8.441 4.891 1.00 0.00 C ATOM 517 O THR X 35 35.404 -9.082 5.886 1.00 0.00 O ATOM 518 CB THR X 35 36.192 -9.701 2.764 1.00 0.00 C ATOM 519 OG1 THR X 35 35.828 -9.826 1.401 1.00 0.00 O ATOM 520 CG2 THR X 35 36.283 -11.101 3.335 1.00 0.00 C ATOM 0 H THR X 35 35.597 -7.432 1.968 1.00 0.00 H new ATOM 0 HA THR X 35 34.261 -9.343 3.636 1.00 0.00 H new ATOM 0 HB THR X 35 37.160 -9.214 2.880 1.00 0.00 H new ATOM 0 HG1 THR X 35 36.063 -9.003 0.923 1.00 0.00 H new ATOM 0 HG21 THR X 35 37.005 -11.682 2.761 1.00 0.00 H new ATOM 0 HG22 THR X 35 36.603 -11.049 4.376 1.00 0.00 H new ATOM 0 HG23 THR X 35 35.306 -11.581 3.280 1.00 0.00 H new ATOM 528 N LYS X 36 36.563 -7.404 4.951 1.00 0.00 N ATOM 529 CA LYS X 36 37.140 -6.949 6.212 1.00 0.00 C ATOM 530 C LYS X 36 36.264 -5.885 6.878 1.00 0.00 C ATOM 531 O LYS X 36 36.785 -4.930 7.447 1.00 0.00 O ATOM 532 CB LYS X 36 38.551 -6.386 5.985 1.00 0.00 C ATOM 533 CG LYS X 36 39.651 -7.442 5.887 1.00 0.00 C ATOM 534 CD LYS X 36 39.458 -8.375 4.700 1.00 0.00 C ATOM 535 CE LYS X 36 40.598 -9.374 4.580 1.00 0.00 C ATOM 536 NZ LYS X 36 40.807 -10.150 5.835 1.00 0.00 N ATOM 0 H LYS X 36 36.850 -6.859 4.138 1.00 0.00 H new ATOM 0 HA LYS X 36 37.196 -7.812 6.876 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.549 -5.797 5.068 1.00 0.00 H new ATOM 0 HB3 LYS X 36 38.791 -5.705 6.801 1.00 0.00 H new ATOM 0 HG2 LYS X 36 40.619 -6.947 5.803 1.00 0.00 H new ATOM 0 HG3 LYS X 36 39.671 -8.028 6.806 1.00 0.00 H new ATOM 0 HD2 LYS X 36 38.515 -8.910 4.807 1.00 0.00 H new ATOM 0 HD3 LYS X 36 39.390 -7.789 3.784 1.00 0.00 H new ATOM 0 HE2 LYS X 36 40.390 -10.062 3.761 1.00 0.00 H new ATOM 0 HE3 LYS X 36 41.516 -8.845 4.326 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 41.460 -10.938 5.651 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 41.211 -9.528 6.564 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 39.896 -10.526 6.167 1.00 0.00 H new ATOM 550 N ASN X 37 34.938 -6.048 6.770 1.00 0.00 N ATOM 551 CA ASN X 37 33.947 -5.096 7.319 1.00 0.00 C ATOM 552 C ASN X 37 34.341 -3.632 7.085 1.00 0.00 C ATOM 553 O ASN X 37 34.360 -2.823 8.013 1.00 0.00 O ATOM 554 CB ASN X 37 33.644 -5.353 8.812 1.00 0.00 C ATOM 555 CG ASN X 37 34.866 -5.380 9.717 1.00 0.00 C ATOM 556 OD1 ASN X 37 35.606 -6.366 9.756 1.00 0.00 O ATOM 557 ND2 ASN X 37 35.086 -4.298 10.450 1.00 0.00 N ATOM 0 H ASN X 37 34.515 -6.847 6.298 1.00 0.00 H new ATOM 0 HA ASN X 37 33.028 -5.278 6.762 1.00 0.00 H new ATOM 0 HB2 ASN X 37 32.963 -4.580 9.168 1.00 0.00 H new ATOM 0 HB3 ASN X 37 33.121 -6.305 8.903 1.00 0.00 H new ATOM 0 HD21 ASN X 37 35.891 -4.260 11.075 1.00 0.00 H new ATOM 0 HD22 ASN X 37 34.450 -3.503 10.389 1.00 0.00 H new ATOM 564 N TYR X 38 34.602 -3.309 5.817 1.00 0.00 N ATOM 565 CA TYR X 38 34.955 -1.954 5.374 1.00 0.00 C ATOM 566 C TYR X 38 36.150 -1.409 6.150 1.00 0.00 C ATOM 567 O TYR X 38 36.024 -0.446 6.911 1.00 0.00 O ATOM 568 CB TYR X 38 33.766 -0.996 5.508 1.00 0.00 C ATOM 569 CG TYR X 38 32.482 -1.495 4.877 1.00 0.00 C ATOM 570 CD1 TYR X 38 31.635 -2.356 5.563 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.113 -1.099 3.599 1.00 0.00 C ATOM 572 CE1 TYR X 38 30.460 -2.805 4.997 1.00 0.00 C ATOM 573 CE2 TYR X 38 30.939 -1.545 3.025 1.00 0.00 C ATOM 574 CZ TYR X 38 30.116 -2.397 3.729 1.00 0.00 C ATOM 575 OH TYR X 38 28.942 -2.839 3.163 1.00 0.00 O ATOM 0 H TYR X 38 34.574 -3.989 5.057 1.00 0.00 H new ATOM 0 HA TYR X 38 35.228 -2.024 4.321 1.00 0.00 H new ATOM 0 HB2 TYR X 38 33.586 -0.806 6.566 1.00 0.00 H new ATOM 0 HB3 TYR X 38 34.032 -0.041 5.054 1.00 0.00 H new ATOM 0 HD1 TYR X 38 31.901 -2.680 6.558 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.755 -0.431 3.044 1.00 0.00 H new ATOM 0 HE1 TYR X 38 29.813 -3.473 5.546 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.667 -1.228 2.029 1.00 0.00 H new ATOM 0 HH TYR X 38 28.848 -2.458 2.265 1.00 0.00 H new ATOM 585 N ASP X 39 37.293 -2.069 6.007 1.00 0.00 N ATOM 586 CA ASP X 39 38.482 -1.692 6.766 1.00 0.00 C ATOM 587 C ASP X 39 39.620 -1.256 5.858 1.00 0.00 C ATOM 588 O ASP X 39 40.027 -1.994 4.960 1.00 0.00 O ATOM 589 CB ASP X 39 38.949 -2.865 7.622 1.00 0.00 C ATOM 590 CG ASP X 39 39.855 -2.455 8.757 1.00 0.00 C ATOM 591 OD1 ASP X 39 40.114 -1.248 8.919 1.00 0.00 O ATOM 592 OD2 ASP X 39 40.305 -3.348 9.498 1.00 0.00 O ATOM 0 H ASP X 39 37.423 -2.862 5.378 1.00 0.00 H new ATOM 0 HA ASP X 39 38.208 -0.849 7.400 1.00 0.00 H new ATOM 0 HB2 ASP X 39 38.078 -3.378 8.029 1.00 0.00 H new ATOM 0 HB3 ASP X 39 39.473 -3.581 6.989 1.00 0.00 H new ATOM 597 N ILE X 40 40.249 -0.147 6.223 1.00 0.00 N ATOM 598 CA ILE X 40 41.474 0.279 5.574 1.00 0.00 C ATOM 599 C ILE X 40 42.682 -0.317 6.284 1.00 0.00 C ATOM 600 O ILE X 40 43.809 -0.194 5.818 1.00 0.00 O ATOM 601 CB ILE X 40 41.623 1.820 5.533 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.373 2.454 6.914 1.00 0.00 C ATOM 603 CG2 ILE X 40 40.685 2.411 4.498 1.00 0.00 C ATOM 604 CD1 ILE X 40 39.918 2.777 7.200 1.00 0.00 C ATOM 0 H ILE X 40 39.928 0.473 6.967 1.00 0.00 H new ATOM 0 HA ILE X 40 41.422 -0.080 4.546 1.00 0.00 H new ATOM 0 HB ILE X 40 42.651 2.047 5.251 1.00 0.00 H new ATOM 0 HG12 ILE X 40 41.740 1.775 7.684 1.00 0.00 H new ATOM 0 HG13 ILE X 40 41.958 3.370 6.991 1.00 0.00 H new ATOM 0 HG21 ILE X 40 40.800 3.495 4.480 1.00 0.00 H new ATOM 0 HG22 ILE X 40 40.924 2.004 3.516 1.00 0.00 H new ATOM 0 HG23 ILE X 40 39.656 2.160 4.754 1.00 0.00 H new ATOM 0 HD11 ILE X 40 39.832 3.220 8.192 1.00 0.00 H new ATOM 0 HD12 ILE X 40 39.548 3.482 6.455 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.327 1.862 7.158 1.00 0.00 H new ATOM 616 N GLY X 41 42.436 -0.963 7.419 1.00 0.00 N ATOM 617 CA GLY X 41 43.514 -1.565 8.181 1.00 0.00 C ATOM 618 C GLY X 41 44.239 -2.635 7.401 1.00 0.00 C ATOM 619 O GLY X 41 45.462 -2.754 7.469 1.00 0.00 O ATOM 0 H GLY X 41 41.508 -1.080 7.825 1.00 0.00 H new ATOM 0 HA2 GLY X 41 44.223 -0.791 8.477 1.00 0.00 H new ATOM 0 HA3 GLY X 41 43.111 -1.996 9.097 1.00 0.00 H new ATOM 623 N ALA X 42 43.489 -3.353 6.590 1.00 0.00 N ATOM 624 CA ALA X 42 44.065 -4.351 5.701 1.00 0.00 C ATOM 625 C ALA X 42 44.197 -3.801 4.297 1.00 0.00 C ATOM 626 O ALA X 42 44.997 -4.290 3.504 1.00 0.00 O ATOM 627 CB ALA X 42 43.226 -5.618 5.701 1.00 0.00 C ATOM 0 H ALA X 42 42.475 -3.266 6.526 1.00 0.00 H new ATOM 0 HA ALA X 42 45.061 -4.600 6.067 1.00 0.00 H new ATOM 0 HB1 ALA X 42 43.674 -6.351 5.030 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.185 -6.027 6.710 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.216 -5.386 5.362 1.00 0.00 H new ATOM 633 N ALA X 43 43.403 -2.782 4.002 1.00 0.00 N ATOM 634 CA ALA X 43 43.418 -2.150 2.687 1.00 0.00 C ATOM 635 C ALA X 43 44.724 -1.403 2.446 1.00 0.00 C ATOM 636 O ALA X 43 45.252 -1.419 1.339 1.00 0.00 O ATOM 637 CB ALA X 43 42.238 -1.208 2.540 1.00 0.00 C ATOM 0 H ALA X 43 42.737 -2.373 4.657 1.00 0.00 H new ATOM 0 HA ALA X 43 43.338 -2.937 1.937 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.263 -0.744 1.554 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.309 -1.767 2.654 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.292 -0.435 3.306 1.00 0.00 H new ATOM 643 N LEU X 44 45.250 -0.766 3.490 1.00 0.00 N ATOM 644 CA LEU X 44 46.511 -0.029 3.386 1.00 0.00 C ATOM 645 C LEU X 44 47.684 -0.974 3.182 1.00 0.00 C ATOM 646 O LEU X 44 48.739 -0.570 2.701 1.00 0.00 O ATOM 647 CB LEU X 44 46.751 0.834 4.628 1.00 0.00 C ATOM 648 CG LEU X 44 46.225 2.273 4.541 1.00 0.00 C ATOM 649 CD1 LEU X 44 44.727 2.293 4.298 1.00 0.00 C ATOM 650 CD2 LEU X 44 46.563 3.039 5.810 1.00 0.00 C ATOM 0 H LEU X 44 44.825 -0.744 4.417 1.00 0.00 H new ATOM 0 HA LEU X 44 46.433 0.624 2.517 1.00 0.00 H new ATOM 0 HB2 LEU X 44 46.285 0.346 5.484 1.00 0.00 H new ATOM 0 HB3 LEU X 44 47.823 0.868 4.824 1.00 0.00 H new ATOM 0 HG LEU X 44 46.713 2.759 3.696 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.381 3.325 4.241 1.00 0.00 H new ATOM 0 HD12 LEU X 44 44.504 1.783 3.361 1.00 0.00 H new ATOM 0 HD13 LEU X 44 44.219 1.785 5.118 1.00 0.00 H new ATOM 0 HD21 LEU X 44 46.183 4.058 5.732 1.00 0.00 H new ATOM 0 HD22 LEU X 44 46.104 2.545 6.666 1.00 0.00 H new ATOM 0 HD23 LEU X 44 47.645 3.064 5.943 1.00 0.00 H new ATOM 662 N ASP X 45 47.481 -2.246 3.489 1.00 0.00 N ATOM 663 CA ASP X 45 48.510 -3.245 3.265 1.00 0.00 C ATOM 664 C ASP X 45 48.469 -3.739 1.821 1.00 0.00 C ATOM 665 O ASP X 45 49.460 -4.245 1.297 1.00 0.00 O ATOM 666 CB ASP X 45 48.322 -4.417 4.233 1.00 0.00 C ATOM 667 CG ASP X 45 49.352 -5.504 4.039 1.00 0.00 C ATOM 668 OD1 ASP X 45 50.556 -5.213 4.168 1.00 0.00 O ATOM 669 OD2 ASP X 45 48.955 -6.653 3.764 1.00 0.00 O ATOM 0 H ASP X 45 46.617 -2.608 3.892 1.00 0.00 H new ATOM 0 HA ASP X 45 49.484 -2.791 3.446 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.377 -4.049 5.258 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.326 -4.838 4.098 1.00 0.00 H new ATOM 674 N THR X 46 47.282 -3.723 1.234 1.00 0.00 N ATOM 675 CA THR X 46 47.079 -4.320 -0.077 1.00 0.00 C ATOM 676 C THR X 46 47.164 -3.324 -1.241 1.00 0.00 C ATOM 677 O THR X 46 47.298 -3.752 -2.389 1.00 0.00 O ATOM 678 CB THR X 46 45.732 -5.041 -0.106 1.00 0.00 C ATOM 679 OG1 THR X 46 44.719 -4.227 0.456 1.00 0.00 O ATOM 680 CG2 THR X 46 45.731 -6.355 0.643 1.00 0.00 C ATOM 0 H THR X 46 46.447 -3.304 1.643 1.00 0.00 H new ATOM 0 HA THR X 46 47.899 -5.022 -0.225 1.00 0.00 H new ATOM 0 HB THR X 46 45.541 -5.247 -1.159 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.162 -3.857 -0.260 1.00 0.00 H new ATOM 0 HG21 THR X 46 44.742 -6.809 0.579 1.00 0.00 H new ATOM 0 HG22 THR X 46 46.468 -7.026 0.202 1.00 0.00 H new ATOM 0 HG23 THR X 46 45.982 -6.178 1.689 1.00 0.00 H new ATOM 688 N ILE X 47 46.968 -2.020 -0.997 1.00 0.00 N ATOM 689 CA ILE X 47 46.914 -1.073 -2.120 1.00 0.00 C ATOM 690 C ILE X 47 48.267 -0.950 -2.812 1.00 0.00 C ATOM 691 O ILE X 47 48.312 -0.807 -4.034 1.00 0.00 O ATOM 692 CB ILE X 47 46.388 0.341 -1.728 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.631 0.681 -0.253 1.00 0.00 C ATOM 694 CG2 ILE X 47 44.903 0.469 -2.045 1.00 0.00 C ATOM 695 CD1 ILE X 47 48.077 0.894 0.112 1.00 0.00 C ATOM 0 H ILE X 47 46.849 -1.609 -0.071 1.00 0.00 H new ATOM 0 HA ILE X 47 46.189 -1.498 -2.814 1.00 0.00 H new ATOM 0 HB ILE X 47 46.956 1.055 -2.325 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.071 1.582 -0.005 1.00 0.00 H new ATOM 0 HG13 ILE X 47 46.229 -0.124 0.363 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.555 1.463 -1.764 1.00 0.00 H new ATOM 0 HG22 ILE X 47 44.745 0.318 -3.113 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.345 -0.282 -1.485 1.00 0.00 H new ATOM 0 HD11 ILE X 47 48.153 1.130 1.173 1.00 0.00 H new ATOM 0 HD12 ILE X 47 48.643 -0.013 -0.100 1.00 0.00 H new ATOM 0 HD13 ILE X 47 48.482 1.720 -0.473 1.00 0.00 H new ATOM 707 N GLN X 48 49.333 -1.224 -2.045 1.00 0.00 N ATOM 708 CA GLN X 48 50.714 -1.381 -2.549 1.00 0.00 C ATOM 709 C GLN X 48 51.722 -1.047 -1.451 1.00 0.00 C ATOM 710 O GLN X 48 52.920 -1.307 -1.588 1.00 0.00 O ATOM 711 CB GLN X 48 51.024 -0.573 -3.833 1.00 0.00 C ATOM 712 CG GLN X 48 51.257 0.926 -3.673 1.00 0.00 C ATOM 713 CD GLN X 48 50.030 1.694 -3.238 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.786 1.865 -2.052 1.00 0.00 O ATOM 715 NE2 GLN X 48 49.239 2.143 -4.199 1.00 0.00 N ATOM 0 H GLN X 48 49.262 -1.346 -1.035 1.00 0.00 H new ATOM 0 HA GLN X 48 50.806 -2.429 -2.834 1.00 0.00 H new ATOM 0 HB2 GLN X 48 51.910 -1.005 -4.299 1.00 0.00 H new ATOM 0 HB3 GLN X 48 50.197 -0.714 -4.529 1.00 0.00 H new ATOM 0 HG2 GLN X 48 52.050 1.084 -2.943 1.00 0.00 H new ATOM 0 HG3 GLN X 48 51.610 1.332 -4.621 1.00 0.00 H new ATOM 0 HE21 GLN X 48 49.480 1.978 -5.176 1.00 0.00 H new ATOM 0 HE22 GLN X 48 48.388 2.654 -3.962 1.00 0.00 H new ATOM 724 N TYR X 49 51.217 -0.576 -0.317 1.00 0.00 N ATOM 725 CA TYR X 49 52.052 -0.337 0.855 1.00 0.00 C ATOM 726 C TYR X 49 52.178 -1.610 1.683 1.00 0.00 C ATOM 727 O TYR X 49 51.785 -1.645 2.850 1.00 0.00 O ATOM 728 CB TYR X 49 51.465 0.784 1.720 1.00 0.00 C ATOM 729 CG TYR X 49 51.686 2.178 1.173 1.00 0.00 C ATOM 730 CD1 TYR X 49 52.353 2.388 -0.029 1.00 0.00 C ATOM 731 CD2 TYR X 49 51.233 3.286 1.870 1.00 0.00 C ATOM 732 CE1 TYR X 49 52.557 3.662 -0.517 1.00 0.00 C ATOM 733 CE2 TYR X 49 51.436 4.562 1.391 1.00 0.00 C ATOM 734 CZ TYR X 49 52.098 4.747 0.200 1.00 0.00 C ATOM 735 OH TYR X 49 52.310 6.022 -0.271 1.00 0.00 O ATOM 0 H TYR X 49 50.231 -0.351 -0.184 1.00 0.00 H new ATOM 0 HA TYR X 49 53.041 -0.034 0.510 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.394 0.617 1.832 1.00 0.00 H new ATOM 0 HB3 TYR X 49 51.903 0.724 2.716 1.00 0.00 H new ATOM 0 HD1 TYR X 49 52.717 1.540 -0.590 1.00 0.00 H new ATOM 0 HD2 TYR X 49 50.711 3.147 2.805 1.00 0.00 H new ATOM 0 HE1 TYR X 49 53.073 3.809 -1.454 1.00 0.00 H new ATOM 0 HE2 TYR X 49 51.076 5.414 1.949 1.00 0.00 H new ATOM 0 HH TYR X 49 51.922 6.670 0.354 1.00 0.00 H new