USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 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 16 GLN : amide:sc= -11.3! C(o=-11!,f=-15!) USER MOD Set 1.2: A 20 MET CE :methyl 177:sc= -0.109 (180deg=-0.116) USER MOD Single : A 13 SER OG : rot 28:sc= -1.94! USER MOD Single : A 15 SER OG : rot -150:sc= 0 USER MOD Single : A 17 MET CE :methyl 170:sc= -2.88! (180deg=-4.1!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -8:sc= 0.844 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -2.61! K(o=-2.6!,f=-1.1) USER MOD Single : A 35 THR OG1 : rot -84:sc= -1.58! USER MOD Single : A 36 LYS NZ :NH3+ -152:sc= -2.81 (180deg=-3.83) USER MOD Single : A 37 ASN : amide:sc= -7.53! C(o=-7.5!,f=-6.6!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 111:sc= 0.0736 USER MOD Single : A 48 GLN : amide:sc= -5! C(o=-5!,f=-3.6!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.264 -6.677 2.891 1.00 0.00 N ATOM 75 CA ASP A 7 30.763 -7.408 4.044 1.00 0.00 C ATOM 76 C ASP A 7 31.456 -6.436 4.981 1.00 0.00 C ATOM 77 O ASP A 7 31.944 -5.401 4.537 1.00 0.00 O ATOM 78 CB ASP A 7 31.731 -8.512 3.615 1.00 0.00 C ATOM 79 CG ASP A 7 31.094 -9.887 3.660 1.00 0.00 C ATOM 80 OD1 ASP A 7 31.009 -10.466 4.762 1.00 0.00 O ATOM 81 OD2 ASP A 7 30.683 -10.385 2.591 1.00 0.00 O ATOM 0 HA ASP A 7 29.925 -7.881 4.556 1.00 0.00 H new ATOM 0 HB2 ASP A 7 32.083 -8.310 2.603 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.606 -8.498 4.265 1.00 0.00 H new ATOM 86 N PRO A 8 31.516 -6.747 6.281 1.00 0.00 N ATOM 87 CA PRO A 8 32.160 -5.885 7.258 1.00 0.00 C ATOM 88 C PRO A 8 33.299 -5.089 6.634 1.00 0.00 C ATOM 89 O PRO A 8 33.311 -3.859 6.676 1.00 0.00 O ATOM 90 CB PRO A 8 32.668 -6.893 8.279 1.00 0.00 C ATOM 91 CG PRO A 8 31.635 -7.980 8.273 1.00 0.00 C ATOM 92 CD PRO A 8 30.984 -7.966 6.904 1.00 0.00 C ATOM 0 HA PRO A 8 31.501 -5.128 7.683 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.651 -7.277 8.004 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.766 -6.443 9.267 1.00 0.00 H new ATOM 0 HG2 PRO A 8 32.093 -8.949 8.472 1.00 0.00 H new ATOM 0 HG3 PRO A 8 30.894 -7.812 9.054 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.241 -8.855 6.329 1.00 0.00 H new ATOM 0 HD3 PRO A 8 29.897 -7.937 6.977 1.00 0.00 H new ATOM 100 N ARG A 9 34.251 -5.802 6.049 1.00 0.00 N ATOM 101 CA ARG A 9 35.398 -5.175 5.405 1.00 0.00 C ATOM 102 C ARG A 9 34.969 -4.242 4.271 1.00 0.00 C ATOM 103 O ARG A 9 35.388 -3.093 4.219 1.00 0.00 O ATOM 104 CB ARG A 9 36.334 -6.248 4.856 1.00 0.00 C ATOM 105 CG ARG A 9 36.870 -7.186 5.924 1.00 0.00 C ATOM 106 CD ARG A 9 37.879 -8.168 5.350 1.00 0.00 C ATOM 107 NE ARG A 9 37.553 -9.550 5.694 1.00 0.00 N ATOM 108 CZ ARG A 9 37.446 -9.991 6.943 1.00 0.00 C ATOM 109 NH1 ARG A 9 37.645 -9.165 7.961 1.00 0.00 N ATOM 110 NH2 ARG A 9 37.140 -11.262 7.174 1.00 0.00 N ATOM 0 H ARG A 9 34.252 -6.821 6.007 1.00 0.00 H new ATOM 0 HA ARG A 9 35.916 -4.578 6.156 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.804 -6.832 4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 9 37.172 -5.766 4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 9 37.338 -6.605 6.718 1.00 0.00 H new ATOM 0 HG3 ARG A 9 36.043 -7.735 6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 9 37.912 -8.062 4.266 1.00 0.00 H new ATOM 0 HD3 ARG A 9 38.874 -7.926 5.724 1.00 0.00 H new ATOM 0 HE ARG A 9 37.399 -10.213 4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 9 37.881 -8.188 7.787 1.00 0.00 H new ATOM 0 HH12 ARG A 9 37.562 -9.506 8.919 1.00 0.00 H new ATOM 0 HH21 ARG A 9 36.987 -11.900 6.393 1.00 0.00 H new ATOM 0 HH22 ARG A 9 37.058 -11.601 8.133 1.00 0.00 H new ATOM 124 N LEU A 10 34.157 -4.750 3.351 1.00 0.00 N ATOM 125 CA LEU A 10 33.710 -3.956 2.214 1.00 0.00 C ATOM 126 C LEU A 10 32.689 -2.906 2.637 1.00 0.00 C ATOM 127 O LEU A 10 32.555 -1.860 2.011 1.00 0.00 O ATOM 128 CB LEU A 10 33.145 -4.862 1.117 1.00 0.00 C ATOM 129 CG LEU A 10 34.094 -5.964 0.624 1.00 0.00 C ATOM 130 CD1 LEU A 10 34.004 -6.105 -0.887 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.533 -5.681 1.044 1.00 0.00 C ATOM 0 H LEU A 10 33.796 -5.704 3.370 1.00 0.00 H new ATOM 0 HA LEU A 10 34.574 -3.427 1.811 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.233 -5.330 1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.861 -4.242 0.267 1.00 0.00 H new ATOM 0 HG LEU A 10 33.786 -6.903 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 10 34.683 -6.890 -1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 10 32.983 -6.364 -1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.281 -5.162 -1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.182 -6.478 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.855 -4.730 0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.592 -5.633 2.131 1.00 0.00 H new ATOM 143 N ILE A 11 32.013 -3.161 3.737 1.00 0.00 N ATOM 144 CA ILE A 11 31.060 -2.203 4.263 1.00 0.00 C ATOM 145 C ILE A 11 31.810 -1.196 5.130 1.00 0.00 C ATOM 146 O ILE A 11 31.331 -0.096 5.407 1.00 0.00 O ATOM 147 CB ILE A 11 29.939 -2.898 5.073 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.635 -2.104 4.971 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.343 -3.076 6.530 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.833 -0.604 5.016 1.00 0.00 C ATOM 0 H ILE A 11 32.104 -4.018 4.283 1.00 0.00 H new ATOM 0 HA ILE A 11 30.576 -1.690 3.432 1.00 0.00 H new ATOM 0 HB ILE A 11 29.779 -3.888 4.646 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.131 -2.368 4.041 1.00 0.00 H new ATOM 0 HG13 ILE A 11 27.975 -2.399 5.787 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.536 -3.567 7.074 1.00 0.00 H new ATOM 0 HG22 ILE A 11 31.243 -3.688 6.586 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.540 -2.101 6.975 1.00 0.00 H new ATOM 0 HD11 ILE A 11 27.866 -0.107 4.939 1.00 0.00 H new ATOM 0 HD12 ILE A 11 29.309 -0.328 5.957 1.00 0.00 H new ATOM 0 HD13 ILE A 11 29.467 -0.296 4.185 1.00 0.00 H new ATOM 162 N GLU A 12 33.016 -1.599 5.520 1.00 0.00 N ATOM 163 CA GLU A 12 33.896 -0.768 6.325 1.00 0.00 C ATOM 164 C GLU A 12 34.910 -0.034 5.446 1.00 0.00 C ATOM 165 O GLU A 12 34.994 1.194 5.466 1.00 0.00 O ATOM 166 CB GLU A 12 34.624 -1.622 7.364 1.00 0.00 C ATOM 167 CG GLU A 12 35.787 -0.910 8.034 1.00 0.00 C ATOM 168 CD GLU A 12 36.007 -1.375 9.459 1.00 0.00 C ATOM 169 OE1 GLU A 12 36.589 -2.465 9.644 1.00 0.00 O ATOM 170 OE2 GLU A 12 35.595 -0.651 10.390 1.00 0.00 O ATOM 0 H GLU A 12 33.408 -2.511 5.285 1.00 0.00 H new ATOM 0 HA GLU A 12 33.286 -0.025 6.838 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.912 -1.934 8.128 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.993 -2.528 6.883 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.695 -1.080 7.455 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.602 0.164 8.030 1.00 0.00 H new ATOM 177 N SER A 13 35.702 -0.808 4.703 1.00 0.00 N ATOM 178 CA SER A 13 36.745 -0.255 3.844 1.00 0.00 C ATOM 179 C SER A 13 36.302 -0.053 2.390 1.00 0.00 C ATOM 180 O SER A 13 36.736 0.907 1.752 1.00 0.00 O ATOM 181 CB SER A 13 37.984 -1.152 3.883 1.00 0.00 C ATOM 182 OG SER A 13 37.623 -2.523 3.877 1.00 0.00 O ATOM 0 H SER A 13 35.639 -1.826 4.680 1.00 0.00 H new ATOM 0 HA SER A 13 36.975 0.734 4.241 1.00 0.00 H new ATOM 0 HB2 SER A 13 38.620 -0.937 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.569 -0.931 4.776 1.00 0.00 H new ATOM 0 HG SER A 13 36.760 -2.632 3.425 1.00 0.00 H new ATOM 188 N LEU A 14 35.445 -0.927 1.847 1.00 0.00 N ATOM 189 CA LEU A 14 35.012 -0.742 0.460 1.00 0.00 C ATOM 190 C LEU A 14 34.069 0.438 0.394 1.00 0.00 C ATOM 191 O LEU A 14 34.398 1.463 -0.197 1.00 0.00 O ATOM 192 CB LEU A 14 34.364 -1.998 -0.135 1.00 0.00 C ATOM 193 CG LEU A 14 34.357 -2.049 -1.662 1.00 0.00 C ATOM 194 CD1 LEU A 14 35.492 -2.924 -2.172 1.00 0.00 C ATOM 195 CD2 LEU A 14 33.018 -2.563 -2.171 1.00 0.00 C ATOM 0 H LEU A 14 35.052 -1.738 2.325 1.00 0.00 H new ATOM 0 HA LEU A 14 35.896 -0.548 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.890 -2.875 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.336 -2.064 0.222 1.00 0.00 H new ATOM 0 HG LEU A 14 34.505 -1.038 -2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 14 35.471 -2.948 -3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 14 36.445 -2.516 -1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.374 -3.936 -1.784 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.030 -2.593 -3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 14 32.842 -3.566 -1.782 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.222 -1.899 -1.835 1.00 0.00 H new ATOM 207 N SER A 15 32.905 0.321 1.027 1.00 0.00 N ATOM 208 CA SER A 15 31.964 1.428 1.051 1.00 0.00 C ATOM 209 C SER A 15 32.740 2.703 1.326 1.00 0.00 C ATOM 210 O SER A 15 32.758 3.623 0.515 1.00 0.00 O ATOM 211 CB SER A 15 30.905 1.208 2.133 1.00 0.00 C ATOM 212 OG SER A 15 29.886 0.334 1.678 1.00 0.00 O ATOM 0 H SER A 15 32.597 -0.516 1.522 1.00 0.00 H new ATOM 0 HA SER A 15 31.451 1.500 0.092 1.00 0.00 H new ATOM 0 HB2 SER A 15 31.373 0.793 3.026 1.00 0.00 H new ATOM 0 HB3 SER A 15 30.468 2.165 2.418 1.00 0.00 H new ATOM 0 HG SER A 15 29.041 0.559 2.119 1.00 0.00 H new ATOM 218 N GLN A 16 33.405 2.731 2.475 1.00 0.00 N ATOM 219 CA GLN A 16 34.218 3.874 2.851 1.00 0.00 C ATOM 220 C GLN A 16 35.028 4.327 1.646 1.00 0.00 C ATOM 221 O GLN A 16 35.253 5.516 1.442 1.00 0.00 O ATOM 222 CB GLN A 16 35.156 3.506 4.003 1.00 0.00 C ATOM 223 CG GLN A 16 36.016 4.664 4.479 1.00 0.00 C ATOM 224 CD GLN A 16 37.041 5.095 3.445 1.00 0.00 C ATOM 225 OE1 GLN A 16 37.619 4.263 2.746 1.00 0.00 O ATOM 226 NE2 GLN A 16 37.267 6.400 3.340 1.00 0.00 N ATOM 0 H GLN A 16 33.395 1.975 3.159 1.00 0.00 H new ATOM 0 HA GLN A 16 33.568 4.684 3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.563 3.136 4.840 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.804 2.689 3.686 1.00 0.00 H new ATOM 0 HG2 GLN A 16 35.375 5.511 4.724 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.530 4.377 5.396 1.00 0.00 H new ATOM 0 HE21 GLN A 16 36.765 7.054 3.940 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.943 6.747 2.659 1.00 0.00 H new ATOM 235 N MET A 17 35.443 3.358 0.835 1.00 0.00 N ATOM 236 CA MET A 17 36.207 3.641 -0.370 1.00 0.00 C ATOM 237 C MET A 17 35.361 4.459 -1.336 1.00 0.00 C ATOM 238 O MET A 17 35.856 5.376 -1.989 1.00 0.00 O ATOM 239 CB MET A 17 36.656 2.341 -1.042 1.00 0.00 C ATOM 240 CG MET A 17 38.032 2.431 -1.682 1.00 0.00 C ATOM 241 SD MET A 17 39.338 2.747 -0.478 1.00 0.00 S ATOM 242 CE MET A 17 40.463 3.743 -1.453 1.00 0.00 C ATOM 0 H MET A 17 35.261 2.367 0.994 1.00 0.00 H new ATOM 0 HA MET A 17 37.094 4.211 -0.094 1.00 0.00 H new ATOM 0 HB2 MET A 17 36.661 1.542 -0.301 1.00 0.00 H new ATOM 0 HB3 MET A 17 35.927 2.065 -1.804 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.245 1.501 -2.208 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.030 3.226 -2.428 1.00 0.00 H new ATOM 0 HE1 MET A 17 41.230 4.165 -0.804 1.00 0.00 H new ATOM 0 HE2 MET A 17 40.933 3.121 -2.214 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.911 4.550 -1.935 1.00 0.00 H new ATOM 252 N LEU A 18 34.073 4.130 -1.402 1.00 0.00 N ATOM 253 CA LEU A 18 33.144 4.849 -2.270 1.00 0.00 C ATOM 254 C LEU A 18 32.461 5.974 -1.492 1.00 0.00 C ATOM 255 O LEU A 18 32.582 7.148 -1.841 1.00 0.00 O ATOM 256 CB LEU A 18 32.093 3.893 -2.840 1.00 0.00 C ATOM 257 CG LEU A 18 32.646 2.626 -3.498 1.00 0.00 C ATOM 258 CD1 LEU A 18 34.057 2.860 -4.019 1.00 0.00 C ATOM 259 CD2 LEU A 18 32.625 1.465 -2.517 1.00 0.00 C ATOM 0 H LEU A 18 33.650 3.372 -0.866 1.00 0.00 H new ATOM 0 HA LEU A 18 33.707 5.280 -3.098 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.419 3.600 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.496 4.433 -3.575 1.00 0.00 H new ATOM 0 HG LEU A 18 32.008 2.375 -4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.430 1.947 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.044 3.662 -4.757 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.709 3.139 -3.191 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.021 0.572 -3.001 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.238 1.710 -1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.600 1.279 -2.196 1.00 0.00 H new ATOM 271 N SER A 19 31.739 5.597 -0.435 1.00 0.00 N ATOM 272 CA SER A 19 31.020 6.553 0.412 1.00 0.00 C ATOM 273 C SER A 19 31.912 7.705 0.885 1.00 0.00 C ATOM 274 O SER A 19 31.412 8.712 1.385 1.00 0.00 O ATOM 275 CB SER A 19 30.423 5.834 1.624 1.00 0.00 C ATOM 276 OG SER A 19 29.093 5.421 1.369 1.00 0.00 O ATOM 0 H SER A 19 31.636 4.625 -0.142 1.00 0.00 H new ATOM 0 HA SER A 19 30.225 6.984 -0.197 1.00 0.00 H new ATOM 0 HB2 SER A 19 31.035 4.967 1.874 1.00 0.00 H new ATOM 0 HB3 SER A 19 30.441 6.497 2.489 1.00 0.00 H new ATOM 0 HG SER A 19 28.736 4.963 2.158 1.00 0.00 H new ATOM 282 N MET A 20 33.222 7.573 0.703 1.00 0.00 N ATOM 283 CA MET A 20 34.146 8.629 1.092 1.00 0.00 C ATOM 284 C MET A 20 34.387 9.556 -0.092 1.00 0.00 C ATOM 285 O MET A 20 34.685 10.739 0.076 1.00 0.00 O ATOM 286 CB MET A 20 35.469 8.047 1.583 1.00 0.00 C ATOM 287 CG MET A 20 36.456 9.101 2.061 1.00 0.00 C ATOM 288 SD MET A 20 35.660 10.428 2.988 1.00 0.00 S ATOM 289 CE MET A 20 35.005 9.523 4.388 1.00 0.00 C ATOM 0 H MET A 20 33.664 6.751 0.292 1.00 0.00 H new ATOM 0 HA MET A 20 33.703 9.194 1.912 1.00 0.00 H new ATOM 0 HB2 MET A 20 35.270 7.351 2.398 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.925 7.472 0.777 1.00 0.00 H new ATOM 0 HG2 MET A 20 37.212 8.628 2.688 1.00 0.00 H new ATOM 0 HG3 MET A 20 36.975 9.524 1.201 1.00 0.00 H new ATOM 0 HE1 MET A 20 34.530 10.218 5.080 1.00 0.00 H new ATOM 0 HE2 MET A 20 34.270 8.797 4.040 1.00 0.00 H new ATOM 0 HE3 MET A 20 35.816 9.002 4.897 1.00 0.00 H new ATOM 299 N GLY A 21 34.248 9.001 -1.292 1.00 0.00 N ATOM 300 CA GLY A 21 34.440 9.777 -2.500 1.00 0.00 C ATOM 301 C GLY A 21 35.748 9.462 -3.199 1.00 0.00 C ATOM 302 O GLY A 21 36.310 10.319 -3.882 1.00 0.00 O ATOM 0 H GLY A 21 34.005 8.023 -1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.613 9.587 -3.184 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.412 10.838 -2.253 1.00 0.00 H new ATOM 306 N PHE A 22 36.242 8.236 -3.035 1.00 0.00 N ATOM 307 CA PHE A 22 37.485 7.829 -3.659 1.00 0.00 C ATOM 308 C PHE A 22 37.330 6.437 -4.242 1.00 0.00 C ATOM 309 O PHE A 22 36.235 5.874 -4.238 1.00 0.00 O ATOM 310 CB PHE A 22 38.628 7.845 -2.644 1.00 0.00 C ATOM 311 CG PHE A 22 38.822 9.176 -1.979 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.837 10.343 -2.724 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.990 9.258 -0.606 1.00 0.00 C ATOM 314 CE1 PHE A 22 39.018 11.569 -2.114 1.00 0.00 C ATOM 315 CE2 PHE A 22 39.172 10.483 0.010 1.00 0.00 C ATOM 316 CZ PHE A 22 39.186 11.639 -0.746 1.00 0.00 C ATOM 0 H PHE A 22 35.795 7.512 -2.473 1.00 0.00 H new ATOM 0 HA PHE A 22 37.723 8.532 -4.457 1.00 0.00 H new ATOM 0 HB2 PHE A 22 38.435 7.091 -1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.553 7.561 -3.146 1.00 0.00 H new ATOM 0 HD1 PHE A 22 38.706 10.294 -3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 22 38.979 8.357 -0.011 1.00 0.00 H new ATOM 0 HE1 PHE A 22 39.028 12.472 -2.707 1.00 0.00 H new ATOM 0 HE2 PHE A 22 39.303 10.536 1.081 1.00 0.00 H new ATOM 0 HZ PHE A 22 39.328 12.596 -0.267 1.00 0.00 H new ATOM 326 N SER A 23 38.421 5.879 -4.736 1.00 0.00 N ATOM 327 CA SER A 23 38.384 4.550 -5.310 1.00 0.00 C ATOM 328 C SER A 23 39.799 3.965 -5.407 1.00 0.00 C ATOM 329 O SER A 23 40.495 3.850 -4.398 1.00 0.00 O ATOM 330 CB SER A 23 37.713 4.596 -6.684 1.00 0.00 C ATOM 331 OG SER A 23 36.346 4.948 -6.575 1.00 0.00 O ATOM 0 H SER A 23 39.338 6.325 -4.750 1.00 0.00 H new ATOM 0 HA SER A 23 37.799 3.899 -4.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.227 5.317 -7.319 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.803 3.624 -7.168 1.00 0.00 H new ATOM 0 HG SER A 23 36.085 4.958 -5.630 1.00 0.00 H new ATOM 337 N ASP A 24 40.227 3.606 -6.618 1.00 0.00 N ATOM 338 CA ASP A 24 41.560 3.051 -6.827 1.00 0.00 C ATOM 339 C ASP A 24 42.372 3.960 -7.740 1.00 0.00 C ATOM 340 O ASP A 24 42.007 4.166 -8.899 1.00 0.00 O ATOM 341 CB ASP A 24 41.458 1.654 -7.444 1.00 0.00 C ATOM 342 CG ASP A 24 40.870 1.685 -8.843 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.628 1.651 -8.965 1.00 0.00 O ATOM 344 OD2 ASP A 24 41.649 1.745 -9.814 1.00 0.00 O ATOM 0 H ASP A 24 39.668 3.691 -7.467 1.00 0.00 H new ATOM 0 HA ASP A 24 42.062 2.979 -5.862 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.449 1.201 -7.478 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.840 1.022 -6.806 1.00 0.00 H new ATOM 349 N GLU A 25 43.467 4.511 -7.225 1.00 0.00 N ATOM 350 CA GLU A 25 44.300 5.403 -8.029 1.00 0.00 C ATOM 351 C GLU A 25 44.511 4.816 -9.410 1.00 0.00 C ATOM 352 O GLU A 25 44.085 5.381 -10.417 1.00 0.00 O ATOM 353 CB GLU A 25 45.651 5.656 -7.358 1.00 0.00 C ATOM 354 CG GLU A 25 46.568 6.561 -8.164 1.00 0.00 C ATOM 355 CD GLU A 25 48.029 6.391 -7.795 1.00 0.00 C ATOM 356 OE1 GLU A 25 48.349 6.466 -6.590 1.00 0.00 O ATOM 357 OE2 GLU A 25 48.852 6.183 -8.710 1.00 0.00 O ATOM 0 H GLU A 25 43.795 4.360 -6.271 1.00 0.00 H new ATOM 0 HA GLU A 25 43.781 6.357 -8.118 1.00 0.00 H new ATOM 0 HB2 GLU A 25 45.483 6.102 -6.378 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.150 4.701 -7.192 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.439 6.350 -9.226 1.00 0.00 H new ATOM 0 HG3 GLU A 25 46.276 7.600 -8.007 1.00 0.00 H new ATOM 364 N GLY A 26 45.165 3.674 -9.438 1.00 0.00 N ATOM 365 CA GLY A 26 45.433 2.994 -10.690 1.00 0.00 C ATOM 366 C GLY A 26 45.066 1.525 -10.626 1.00 0.00 C ATOM 367 O GLY A 26 45.738 0.682 -11.221 1.00 0.00 O ATOM 0 H GLY A 26 45.521 3.197 -8.610 1.00 0.00 H new ATOM 0 HA2 GLY A 26 44.871 3.474 -11.491 1.00 0.00 H new ATOM 0 HA3 GLY A 26 46.490 3.094 -10.938 1.00 0.00 H new ATOM 371 N GLY A 27 43.994 1.220 -9.902 1.00 0.00 N ATOM 372 CA GLY A 27 43.551 -0.154 -9.771 1.00 0.00 C ATOM 373 C GLY A 27 44.328 -0.898 -8.710 1.00 0.00 C ATOM 374 O GLY A 27 44.635 -2.080 -8.862 1.00 0.00 O ATOM 0 H GLY A 27 43.424 1.902 -9.403 1.00 0.00 H new ATOM 0 HA2 GLY A 27 42.490 -0.171 -9.523 1.00 0.00 H new ATOM 0 HA3 GLY A 27 43.663 -0.664 -10.728 1.00 0.00 H new ATOM 378 N TRP A 28 44.649 -0.196 -7.630 1.00 0.00 N ATOM 379 CA TRP A 28 45.396 -0.793 -6.536 1.00 0.00 C ATOM 380 C TRP A 28 44.478 -1.255 -5.405 1.00 0.00 C ATOM 381 O TRP A 28 44.778 -2.236 -4.731 1.00 0.00 O ATOM 382 CB TRP A 28 46.470 0.169 -6.015 1.00 0.00 C ATOM 383 CG TRP A 28 45.937 1.451 -5.455 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.094 2.703 -5.977 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.173 1.612 -4.259 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.473 3.627 -5.173 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.900 2.980 -4.116 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.691 0.732 -3.295 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.169 3.483 -3.048 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.961 1.230 -2.235 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.708 2.598 -2.120 1.00 0.00 C ATOM 0 H TRP A 28 44.403 0.784 -7.491 1.00 0.00 H new ATOM 0 HA TRP A 28 45.895 -1.679 -6.930 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.049 -0.337 -5.243 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.158 0.401 -6.828 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.628 2.933 -6.887 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.444 4.633 -5.339 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.886 -0.327 -3.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.972 4.541 -2.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.581 0.553 -1.485 1.00 0.00 H new ATOM 0 HH2 TRP A 28 43.136 2.962 -1.279 1.00 0.00 H new ATOM 402 N LEU A 29 43.366 -0.548 -5.183 1.00 0.00 N ATOM 403 CA LEU A 29 42.443 -0.924 -4.111 1.00 0.00 C ATOM 404 C LEU A 29 42.255 -2.437 -4.099 1.00 0.00 C ATOM 405 O LEU A 29 42.589 -3.099 -3.116 1.00 0.00 O ATOM 406 CB LEU A 29 41.114 -0.152 -4.234 1.00 0.00 C ATOM 407 CG LEU A 29 39.818 -0.978 -4.271 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.154 -0.992 -2.904 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.867 -0.414 -5.316 1.00 0.00 C ATOM 0 H LEU A 29 43.087 0.273 -5.721 1.00 0.00 H new ATOM 0 HA LEU A 29 42.868 -0.643 -3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.048 0.541 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.156 0.449 -5.142 1.00 0.00 H new ATOM 0 HG LEU A 29 40.068 -2.004 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.238 -1.582 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 29 39.833 -1.433 -2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 29 38.914 0.029 -2.606 1.00 0.00 H new ATOM 0 HD21 LEU A 29 37.953 -1.007 -5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.625 0.619 -5.068 1.00 0.00 H new ATOM 0 HD23 LEU A 29 39.341 -0.450 -6.297 1.00 0.00 H new ATOM 421 N THR A 30 41.740 -2.991 -5.190 1.00 0.00 N ATOM 422 CA THR A 30 41.542 -4.431 -5.274 1.00 0.00 C ATOM 423 C THR A 30 42.783 -5.160 -4.758 1.00 0.00 C ATOM 424 O THR A 30 42.705 -6.295 -4.289 1.00 0.00 O ATOM 425 CB THR A 30 41.248 -4.847 -6.716 1.00 0.00 C ATOM 426 OG1 THR A 30 42.419 -4.773 -7.509 1.00 0.00 O ATOM 427 CG2 THR A 30 40.189 -3.993 -7.380 1.00 0.00 C ATOM 0 H THR A 30 41.455 -2.471 -6.020 1.00 0.00 H new ATOM 0 HA THR A 30 40.687 -4.703 -4.654 1.00 0.00 H new ATOM 0 HB THR A 30 40.880 -5.871 -6.652 1.00 0.00 H new ATOM 0 HG1 THR A 30 42.210 -5.045 -8.427 1.00 0.00 H new ATOM 0 HG21 THR A 30 40.028 -4.341 -8.400 1.00 0.00 H new ATOM 0 HG22 THR A 30 39.257 -4.068 -6.820 1.00 0.00 H new ATOM 0 HG23 THR A 30 40.518 -2.954 -7.398 1.00 0.00 H new ATOM 435 N ARG A 31 43.927 -4.485 -4.852 1.00 0.00 N ATOM 436 CA ARG A 31 45.199 -5.042 -4.399 1.00 0.00 C ATOM 437 C ARG A 31 45.524 -4.597 -2.969 1.00 0.00 C ATOM 438 O ARG A 31 45.558 -5.410 -2.046 1.00 0.00 O ATOM 439 CB ARG A 31 46.322 -4.607 -5.343 1.00 0.00 C ATOM 440 CG ARG A 31 45.859 -4.329 -6.766 1.00 0.00 C ATOM 441 CD ARG A 31 45.529 -5.615 -7.506 1.00 0.00 C ATOM 442 NE ARG A 31 46.727 -6.263 -8.034 1.00 0.00 N ATOM 443 CZ ARG A 31 46.856 -7.579 -8.182 1.00 0.00 C ATOM 444 NH1 ARG A 31 45.859 -8.392 -7.855 1.00 0.00 N ATOM 445 NH2 ARG A 31 47.984 -8.086 -8.662 1.00 0.00 N ATOM 0 H ARG A 31 43.998 -3.545 -5.241 1.00 0.00 H new ATOM 0 HA ARG A 31 45.114 -6.129 -4.406 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.792 -3.709 -4.943 1.00 0.00 H new ATOM 0 HB3 ARG A 31 47.086 -5.384 -5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 31 44.980 -3.685 -6.744 1.00 0.00 H new ATOM 0 HG3 ARG A 31 46.638 -3.788 -7.304 1.00 0.00 H new ATOM 0 HD2 ARG A 31 45.013 -6.299 -6.832 1.00 0.00 H new ATOM 0 HD3 ARG A 31 44.844 -5.397 -8.325 1.00 0.00 H new ATOM 0 HE ARG A 31 47.512 -5.671 -8.306 1.00 0.00 H new ATOM 0 HH11 ARG A 31 44.988 -8.009 -7.488 1.00 0.00 H new ATOM 0 HH12 ARG A 31 45.964 -9.400 -7.971 1.00 0.00 H new ATOM 0 HH21 ARG A 31 48.753 -7.467 -8.918 1.00 0.00 H new ATOM 0 HH22 ARG A 31 48.082 -9.095 -8.775 1.00 0.00 H new ATOM 459 N LEU A 32 45.763 -3.299 -2.805 1.00 0.00 N ATOM 460 CA LEU A 32 46.093 -2.715 -1.503 1.00 0.00 C ATOM 461 C LEU A 32 45.215 -3.294 -0.395 1.00 0.00 C ATOM 462 O LEU A 32 45.681 -4.065 0.445 1.00 0.00 O ATOM 463 CB LEU A 32 45.920 -1.195 -1.577 1.00 0.00 C ATOM 464 CG LEU A 32 46.474 -0.380 -0.408 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.671 -0.638 0.853 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.948 -0.681 -0.188 1.00 0.00 C ATOM 0 H LEU A 32 45.734 -2.622 -3.567 1.00 0.00 H new ATOM 0 HA LEU A 32 47.128 -2.958 -1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.396 -0.843 -2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.856 -0.978 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 32 46.383 0.677 -0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 32 46.082 -0.049 1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.632 -0.354 0.687 1.00 0.00 H new ATOM 0 HD13 LEU A 32 45.722 -1.697 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 32 48.319 -0.089 0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 32 48.074 -1.741 0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.509 -0.429 -1.088 1.00 0.00 H new ATOM 478 N LEU A 33 43.942 -2.915 -0.402 1.00 0.00 N ATOM 479 CA LEU A 33 42.988 -3.388 0.597 1.00 0.00 C ATOM 480 C LEU A 33 43.118 -4.893 0.819 1.00 0.00 C ATOM 481 O LEU A 33 43.515 -5.345 1.893 1.00 0.00 O ATOM 482 CB LEU A 33 41.563 -3.049 0.153 1.00 0.00 C ATOM 483 CG LEU A 33 41.017 -1.726 0.692 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.647 -0.550 -0.039 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.503 -1.684 0.563 1.00 0.00 C ATOM 0 H LEU A 33 43.544 -2.278 -1.092 1.00 0.00 H new ATOM 0 HA LEU A 33 43.207 -2.887 1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.535 -3.020 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 33 40.899 -3.854 0.468 1.00 0.00 H new ATOM 0 HG LEU A 33 41.276 -1.652 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.246 0.382 0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.728 -0.570 0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.419 -0.619 -1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.131 -0.736 0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.224 -1.781 -0.486 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.066 -2.505 1.132 1.00 0.00 H new ATOM 497 N GLN A 34 42.765 -5.655 -0.205 1.00 0.00 N ATOM 498 CA GLN A 34 42.814 -7.115 -0.160 1.00 0.00 C ATOM 499 C GLN A 34 44.022 -7.642 0.617 1.00 0.00 C ATOM 500 O GLN A 34 43.968 -8.733 1.185 1.00 0.00 O ATOM 501 CB GLN A 34 42.837 -7.655 -1.582 1.00 0.00 C ATOM 502 CG GLN A 34 41.799 -8.734 -1.842 1.00 0.00 C ATOM 503 CD GLN A 34 40.509 -8.175 -2.405 1.00 0.00 C ATOM 504 OE1 GLN A 34 40.049 -8.589 -3.468 1.00 0.00 O ATOM 505 NE2 GLN A 34 39.917 -7.224 -1.690 1.00 0.00 N ATOM 0 H GLN A 34 42.435 -5.281 -1.095 1.00 0.00 H new ATOM 0 HA GLN A 34 41.925 -7.460 0.368 1.00 0.00 H new ATOM 0 HB2 GLN A 34 42.674 -6.831 -2.277 1.00 0.00 H new ATOM 0 HB3 GLN A 34 43.828 -8.058 -1.792 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.208 -9.467 -2.538 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.587 -9.261 -0.912 1.00 0.00 H new ATOM 0 HE21 GLN A 34 40.334 -6.911 -0.813 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.046 -6.807 -2.018 1.00 0.00 H new ATOM 514 N THR A 35 45.102 -6.870 0.654 1.00 0.00 N ATOM 515 CA THR A 35 46.294 -7.296 1.383 1.00 0.00 C ATOM 516 C THR A 35 46.173 -6.892 2.844 1.00 0.00 C ATOM 517 O THR A 35 46.075 -7.741 3.731 1.00 0.00 O ATOM 518 CB THR A 35 47.551 -6.676 0.770 1.00 0.00 C ATOM 519 OG1 THR A 35 47.696 -5.328 1.182 1.00 0.00 O ATOM 520 CG2 THR A 35 47.552 -6.698 -0.743 1.00 0.00 C ATOM 0 H THR A 35 45.179 -5.961 0.197 1.00 0.00 H new ATOM 0 HA THR A 35 46.377 -8.381 1.314 1.00 0.00 H new ATOM 0 HB THR A 35 48.379 -7.289 1.126 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.165 -4.748 0.597 1.00 0.00 H new ATOM 0 HG21 THR A 35 48.471 -6.243 -1.113 1.00 0.00 H new ATOM 0 HG22 THR A 35 47.491 -7.729 -1.092 1.00 0.00 H new ATOM 0 HG23 THR A 35 46.695 -6.138 -1.116 1.00 0.00 H new ATOM 528 N LYS A 36 46.192 -5.590 3.085 1.00 0.00 N ATOM 529 CA LYS A 36 46.098 -5.048 4.440 1.00 0.00 C ATOM 530 C LYS A 36 44.711 -5.263 5.067 1.00 0.00 C ATOM 531 O LYS A 36 44.211 -4.385 5.769 1.00 0.00 O ATOM 532 CB LYS A 36 46.437 -3.556 4.437 1.00 0.00 C ATOM 533 CG LYS A 36 47.920 -3.269 4.264 1.00 0.00 C ATOM 534 CD LYS A 36 48.294 -3.145 2.797 1.00 0.00 C ATOM 535 CE LYS A 36 49.254 -1.988 2.563 1.00 0.00 C ATOM 536 NZ LYS A 36 48.665 -0.685 2.977 1.00 0.00 N ATOM 0 H LYS A 36 46.272 -4.881 2.356 1.00 0.00 H new ATOM 0 HA LYS A 36 46.820 -5.592 5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.885 -3.068 3.634 1.00 0.00 H new ATOM 0 HB3 LYS A 36 46.096 -3.113 5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 36 48.177 -2.347 4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 36 48.503 -4.068 4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 36 48.752 -4.074 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 36 47.393 -2.998 2.202 1.00 0.00 H new ATOM 0 HE2 LYS A 36 50.175 -2.163 3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.522 -1.946 1.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 49.082 0.080 2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 47.636 -0.706 2.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 48.865 -0.518 3.984 1.00 0.00 H new ATOM 550 N ASN A 37 44.082 -6.413 4.801 1.00 0.00 N ATOM 551 CA ASN A 37 42.757 -6.715 5.336 1.00 0.00 C ATOM 552 C ASN A 37 41.782 -5.587 5.037 1.00 0.00 C ATOM 553 O ASN A 37 41.237 -4.966 5.949 1.00 0.00 O ATOM 554 CB ASN A 37 42.825 -6.980 6.845 1.00 0.00 C ATOM 555 CG ASN A 37 43.158 -5.738 7.647 1.00 0.00 C ATOM 556 OD1 ASN A 37 42.271 -4.981 8.039 1.00 0.00 O ATOM 557 ND2 ASN A 37 44.445 -5.523 7.895 1.00 0.00 N ATOM 0 H ASN A 37 44.474 -7.150 4.216 1.00 0.00 H new ATOM 0 HA ASN A 37 42.395 -7.619 4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 37 41.868 -7.379 7.182 1.00 0.00 H new ATOM 0 HB3 ASN A 37 43.576 -7.745 7.041 1.00 0.00 H new ATOM 0 HD21 ASN A 37 44.731 -4.703 8.430 1.00 0.00 H new ATOM 0 HD22 ASN A 37 45.147 -6.178 7.550 1.00 0.00 H new ATOM 564 N TYR A 38 41.568 -5.327 3.748 1.00 0.00 N ATOM 565 CA TYR A 38 40.660 -4.269 3.322 1.00 0.00 C ATOM 566 C TYR A 38 40.753 -3.095 4.279 1.00 0.00 C ATOM 567 O TYR A 38 39.841 -2.839 5.066 1.00 0.00 O ATOM 568 CB TYR A 38 39.229 -4.799 3.250 1.00 0.00 C ATOM 569 CG TYR A 38 39.126 -6.123 2.529 1.00 0.00 C ATOM 570 CD1 TYR A 38 39.727 -7.264 3.047 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.438 -6.232 1.327 1.00 0.00 C ATOM 572 CE1 TYR A 38 39.645 -8.475 2.388 1.00 0.00 C ATOM 573 CE2 TYR A 38 38.351 -7.440 0.662 1.00 0.00 C ATOM 574 CZ TYR A 38 38.955 -8.559 1.198 1.00 0.00 C ATOM 575 OH TYR A 38 38.873 -9.764 0.539 1.00 0.00 O ATOM 0 H TYR A 38 42.012 -5.835 2.983 1.00 0.00 H new ATOM 0 HA TYR A 38 40.947 -3.929 2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 38 38.837 -4.911 4.261 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.601 -4.066 2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 38 40.267 -7.203 3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.963 -5.358 0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 38 40.119 -9.352 2.803 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.813 -7.508 -0.272 1.00 0.00 H new ATOM 0 HH TYR A 38 38.351 -9.652 -0.283 1.00 0.00 H new ATOM 585 N ASP A 39 41.878 -2.400 4.215 1.00 0.00 N ATOM 586 CA ASP A 39 42.120 -1.259 5.090 1.00 0.00 C ATOM 587 C ASP A 39 42.142 0.046 4.312 1.00 0.00 C ATOM 588 O ASP A 39 42.882 0.190 3.339 1.00 0.00 O ATOM 589 CB ASP A 39 43.444 -1.437 5.838 1.00 0.00 C ATOM 590 CG ASP A 39 43.250 -1.951 7.251 1.00 0.00 C ATOM 591 OD1 ASP A 39 42.300 -1.497 7.923 1.00 0.00 O ATOM 592 OD2 ASP A 39 44.050 -2.805 7.687 1.00 0.00 O ATOM 0 H ASP A 39 42.639 -2.604 3.567 1.00 0.00 H new ATOM 0 HA ASP A 39 41.300 -1.213 5.807 1.00 0.00 H new ATOM 0 HB2 ASP A 39 44.078 -2.131 5.287 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.970 -0.483 5.871 1.00 0.00 H new ATOM 597 N ILE A 40 41.338 1.004 4.757 1.00 0.00 N ATOM 598 CA ILE A 40 41.277 2.300 4.117 1.00 0.00 C ATOM 599 C ILE A 40 42.420 3.153 4.618 1.00 0.00 C ATOM 600 O ILE A 40 42.874 4.079 3.946 1.00 0.00 O ATOM 601 CB ILE A 40 39.945 3.016 4.407 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.759 3.207 5.921 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.786 2.237 3.804 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.872 2.164 6.574 1.00 0.00 C ATOM 0 H ILE A 40 40.720 0.901 5.562 1.00 0.00 H new ATOM 0 HA ILE A 40 41.352 2.151 3.040 1.00 0.00 H new ATOM 0 HB ILE A 40 39.966 4.003 3.944 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.737 3.188 6.401 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.334 4.194 6.102 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.850 2.754 4.016 1.00 0.00 H new ATOM 0 HG22 ILE A 40 38.921 2.160 2.725 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.755 1.238 4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.793 2.371 7.641 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.880 2.196 6.123 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.305 1.175 6.427 1.00 0.00 H new ATOM 616 N GLY A 41 42.876 2.821 5.818 1.00 0.00 N ATOM 617 CA GLY A 41 43.959 3.548 6.420 1.00 0.00 C ATOM 618 C GLY A 41 45.031 3.902 5.420 1.00 0.00 C ATOM 619 O GLY A 41 45.467 5.049 5.332 1.00 0.00 O ATOM 0 H GLY A 41 42.508 2.055 6.383 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.574 4.460 6.875 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.394 2.951 7.221 1.00 0.00 H new ATOM 623 N ALA A 42 45.448 2.902 4.667 1.00 0.00 N ATOM 624 CA ALA A 42 46.476 3.079 3.652 1.00 0.00 C ATOM 625 C ALA A 42 45.858 3.276 2.276 1.00 0.00 C ATOM 626 O ALA A 42 46.517 3.744 1.348 1.00 0.00 O ATOM 627 CB ALA A 42 47.422 1.888 3.645 1.00 0.00 C ATOM 0 H ALA A 42 45.089 1.950 4.738 1.00 0.00 H new ATOM 0 HA ALA A 42 47.044 3.976 3.897 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.186 2.034 2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.898 1.796 4.621 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.861 0.979 3.428 1.00 0.00 H new ATOM 633 N ALA A 43 44.585 2.919 2.154 1.00 0.00 N ATOM 634 CA ALA A 43 43.868 3.059 0.899 1.00 0.00 C ATOM 635 C ALA A 43 43.857 4.513 0.451 1.00 0.00 C ATOM 636 O ALA A 43 44.032 4.811 -0.730 1.00 0.00 O ATOM 637 CB ALA A 43 42.447 2.534 1.042 1.00 0.00 C ATOM 0 H ALA A 43 44.029 2.529 2.915 1.00 0.00 H new ATOM 0 HA ALA A 43 44.381 2.470 0.139 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.921 2.645 0.094 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.475 1.481 1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.926 3.100 1.814 1.00 0.00 H new ATOM 643 N LEU A 44 43.656 5.410 1.410 1.00 0.00 N ATOM 644 CA LEU A 44 43.627 6.842 1.136 1.00 0.00 C ATOM 645 C LEU A 44 45.043 7.393 1.007 1.00 0.00 C ATOM 646 O LEU A 44 45.372 8.068 0.030 1.00 0.00 O ATOM 647 CB LEU A 44 42.884 7.577 2.251 1.00 0.00 C ATOM 648 CG LEU A 44 41.361 7.438 2.220 1.00 0.00 C ATOM 649 CD1 LEU A 44 40.957 5.992 1.974 1.00 0.00 C ATOM 650 CD2 LEU A 44 40.755 7.949 3.518 1.00 0.00 C ATOM 0 H LEU A 44 43.510 5.168 2.390 1.00 0.00 H new ATOM 0 HA LEU A 44 43.104 7.000 0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.247 7.210 3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.137 8.636 2.198 1.00 0.00 H new ATOM 0 HG LEU A 44 40.978 8.043 1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.870 5.916 1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.360 5.659 1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.351 5.363 2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 44 39.671 7.843 3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 44 41.147 7.371 4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.012 9.000 3.651 1.00 0.00 H new ATOM 662 N ASP A 45 45.878 7.100 1.999 1.00 0.00 N ATOM 663 CA ASP A 45 47.261 7.564 2.001 1.00 0.00 C ATOM 664 C ASP A 45 47.872 7.463 0.604 1.00 0.00 C ATOM 665 O ASP A 45 48.795 8.200 0.259 1.00 0.00 O ATOM 666 CB ASP A 45 48.090 6.746 2.992 1.00 0.00 C ATOM 667 CG ASP A 45 49.534 7.200 3.051 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.189 7.240 1.987 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.013 7.516 4.160 1.00 0.00 O ATOM 0 H ASP A 45 45.620 6.542 2.813 1.00 0.00 H new ATOM 0 HA ASP A 45 47.268 8.611 2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 45 47.646 6.825 3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.054 5.694 2.710 1.00 0.00 H new ATOM 674 N THR A 46 47.366 6.527 -0.185 1.00 0.00 N ATOM 675 CA THR A 46 47.868 6.313 -1.538 1.00 0.00 C ATOM 676 C THR A 46 47.015 7.021 -2.593 1.00 0.00 C ATOM 677 O THR A 46 47.509 7.353 -3.671 1.00 0.00 O ATOM 678 CB THR A 46 47.920 4.815 -1.846 1.00 0.00 C ATOM 679 OG1 THR A 46 46.612 4.280 -1.961 1.00 0.00 O ATOM 680 CG2 THR A 46 48.652 4.014 -0.791 1.00 0.00 C ATOM 0 H THR A 46 46.607 5.902 0.087 1.00 0.00 H new ATOM 0 HA THR A 46 48.870 6.740 -1.580 1.00 0.00 H new ATOM 0 HB THR A 46 48.464 4.732 -2.787 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.440 4.034 -2.894 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.653 2.960 -1.070 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.679 4.369 -0.712 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.152 4.135 0.170 1.00 0.00 H new ATOM 688 N ILE A 47 45.728 7.211 -2.306 1.00 0.00 N ATOM 689 CA ILE A 47 44.823 7.834 -3.274 1.00 0.00 C ATOM 690 C ILE A 47 44.162 9.103 -2.746 1.00 0.00 C ATOM 691 O ILE A 47 43.034 9.069 -2.254 1.00 0.00 O ATOM 692 CB ILE A 47 43.720 6.851 -3.695 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.884 7.434 -4.830 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.831 6.507 -2.505 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.525 6.787 -4.945 1.00 0.00 C ATOM 0 H ILE A 47 45.291 6.947 -1.423 1.00 0.00 H new ATOM 0 HA ILE A 47 45.444 8.106 -4.128 1.00 0.00 H new ATOM 0 HB ILE A 47 44.194 5.937 -4.051 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.760 8.505 -4.671 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.421 7.312 -5.771 1.00 0.00 H new ATOM 0 HG21 ILE A 47 42.055 5.810 -2.820 1.00 0.00 H new ATOM 0 HG22 ILE A 47 43.434 6.049 -1.721 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.368 7.416 -2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 47 40.974 7.241 -5.769 1.00 0.00 H new ATOM 0 HD12 ILE A 47 41.645 5.720 -5.133 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.973 6.932 -4.016 1.00 0.00 H new ATOM 707 N GLN A 48 44.870 10.219 -2.852 1.00 0.00 N ATOM 708 CA GLN A 48 44.348 11.497 -2.385 1.00 0.00 C ATOM 709 C GLN A 48 44.359 11.535 -0.868 1.00 0.00 C ATOM 710 O GLN A 48 43.319 11.664 -0.224 1.00 0.00 O ATOM 711 CB GLN A 48 42.928 11.718 -2.909 1.00 0.00 C ATOM 712 CG GLN A 48 42.805 11.529 -4.411 1.00 0.00 C ATOM 713 CD GLN A 48 41.477 10.924 -4.818 1.00 0.00 C ATOM 714 OE1 GLN A 48 40.809 11.417 -5.728 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.084 9.850 -4.142 1.00 0.00 N ATOM 0 H GLN A 48 45.805 10.266 -3.256 1.00 0.00 H new ATOM 0 HA GLN A 48 44.984 12.296 -2.765 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.251 11.027 -2.406 1.00 0.00 H new ATOM 0 HB3 GLN A 48 42.605 12.726 -2.649 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.927 12.493 -4.905 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.614 10.887 -4.760 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.669 9.475 -3.395 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.197 9.400 -4.370 1.00 0.00 H new ATOM 724 N TYR A 49 45.551 11.415 -0.311 1.00 0.00 N ATOM 725 CA TYR A 49 45.721 11.427 1.131 1.00 0.00 C ATOM 726 C TYR A 49 47.115 10.958 1.517 1.00 0.00 C ATOM 727 O TYR A 49 47.666 10.056 0.898 1.00 0.00 O ATOM 728 CB TYR A 49 44.668 10.530 1.785 1.00 0.00 C ATOM 729 CG TYR A 49 43.515 11.292 2.397 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.737 12.420 3.174 1.00 0.00 C ATOM 731 CD2 TYR A 49 42.205 10.881 2.194 1.00 0.00 C ATOM 732 CE1 TYR A 49 42.684 13.117 3.733 1.00 0.00 C ATOM 733 CE2 TYR A 49 41.148 11.572 2.749 1.00 0.00 C ATOM 734 CZ TYR A 49 41.391 12.690 3.518 1.00 0.00 C ATOM 735 OH TYR A 49 40.339 13.382 4.073 1.00 0.00 O ATOM 0 H TYR A 49 46.418 11.308 -0.837 1.00 0.00 H new ATOM 0 HA TYR A 49 45.595 12.450 1.484 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.279 9.838 1.038 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.146 9.929 2.558 1.00 0.00 H new ATOM 0 HD1 TYR A 49 44.749 12.758 3.344 1.00 0.00 H new ATOM 0 HD2 TYR A 49 42.010 10.006 1.592 1.00 0.00 H new ATOM 0 HE1 TYR A 49 42.873 13.993 4.336 1.00 0.00 H new ATOM 0 HE2 TYR A 49 40.134 11.239 2.582 1.00 0.00 H new ATOM 0 HH TYR A 49 39.495 12.950 3.824 1.00 0.00 H new