USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 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 Single : A 13 SER OG : rot -125:sc= -1.18! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -6.67! C(o=-6.7!,f=-8.8!) USER MOD Single : A 17 MET CE :methyl 133:sc= -7.33! (180deg=-12.3!) USER MOD Single : A 19 SER OG : rot -36:sc= 1.07 USER MOD Single : A 20 MET CE :methyl -165:sc= -0.0428 (180deg=-0.386) USER MOD Single : A 23 SER OG : rot -36:sc= 0.606 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -5.5! C(o=-6.3!,f=-5.5!) USER MOD Single : A 35 THR OG1 : rot 77:sc= 1.18 USER MOD Single : A 36 LYS NZ :NH3+ -144:sc= 0 (180deg=-1.16) USER MOD Single : A 37 ASN :FLIP amide:sc= -1.77! C(o=-2.5!,f=-1.8!) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.2 USER MOD Single : A 46 THR OG1 : rot 83:sc= 1.05 USER MOD Single : A 48 GLN : amide:sc= -5.15! C(o=-5.2!,f=-11!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.454 -6.913 2.101 1.00 0.00 N ATOM 75 CA ASP A 7 30.932 -7.661 3.249 1.00 0.00 C ATOM 76 C ASP A 7 31.657 -6.717 4.191 1.00 0.00 C ATOM 77 O ASP A 7 32.166 -5.685 3.756 1.00 0.00 O ATOM 78 CB ASP A 7 31.867 -8.789 2.808 1.00 0.00 C ATOM 79 CG ASP A 7 31.297 -9.592 1.656 1.00 0.00 C ATOM 80 OD1 ASP A 7 31.258 -9.064 0.525 1.00 0.00 O ATOM 81 OD2 ASP A 7 30.889 -10.751 1.885 1.00 0.00 O ATOM 0 HA ASP A 7 30.082 -8.109 3.763 1.00 0.00 H new ATOM 0 HB2 ASP A 7 32.828 -8.367 2.513 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.056 -9.452 3.652 1.00 0.00 H new ATOM 86 N PRO A 8 31.719 -7.047 5.487 1.00 0.00 N ATOM 87 CA PRO A 8 32.395 -6.216 6.467 1.00 0.00 C ATOM 88 C PRO A 8 33.564 -5.472 5.838 1.00 0.00 C ATOM 89 O PRO A 8 33.663 -4.252 5.932 1.00 0.00 O ATOM 90 CB PRO A 8 32.870 -7.244 7.488 1.00 0.00 C ATOM 91 CG PRO A 8 31.821 -8.314 7.463 1.00 0.00 C ATOM 92 CD PRO A 8 31.159 -8.262 6.100 1.00 0.00 C ATOM 0 HA PRO A 8 31.764 -5.438 6.897 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.849 -7.643 7.223 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.963 -6.803 8.481 1.00 0.00 H new ATOM 0 HG2 PRO A 8 32.266 -9.293 7.637 1.00 0.00 H new ATOM 0 HG3 PRO A 8 31.088 -8.152 8.253 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.387 -9.150 5.510 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.074 -8.205 6.184 1.00 0.00 H new ATOM 100 N ARG A 9 34.438 -6.225 5.182 1.00 0.00 N ATOM 101 CA ARG A 9 35.603 -5.661 4.515 1.00 0.00 C ATOM 102 C ARG A 9 35.223 -4.544 3.546 1.00 0.00 C ATOM 103 O ARG A 9 35.703 -3.421 3.663 1.00 0.00 O ATOM 104 CB ARG A 9 36.332 -6.761 3.745 1.00 0.00 C ATOM 105 CG ARG A 9 36.827 -7.894 4.628 1.00 0.00 C ATOM 106 CD ARG A 9 35.787 -8.997 4.754 1.00 0.00 C ATOM 107 NE ARG A 9 36.403 -10.315 4.874 1.00 0.00 N ATOM 108 CZ ARG A 9 35.716 -11.431 5.091 1.00 0.00 C ATOM 109 NH1 ARG A 9 34.396 -11.388 5.213 1.00 0.00 N ATOM 110 NH2 ARG A 9 36.349 -12.592 5.186 1.00 0.00 N ATOM 0 H ARG A 9 34.360 -7.238 5.098 1.00 0.00 H new ATOM 0 HA ARG A 9 36.249 -5.237 5.284 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.662 -7.168 2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 9 37.181 -6.324 3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 9 37.747 -8.305 4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 9 37.070 -7.506 5.617 1.00 0.00 H new ATOM 0 HD2 ARG A 9 35.161 -8.808 5.626 1.00 0.00 H new ATOM 0 HD3 ARG A 9 35.133 -8.980 3.883 1.00 0.00 H new ATOM 0 HE ARG A 9 37.417 -10.383 4.786 1.00 0.00 H new ATOM 0 HH11 ARG A 9 33.906 -10.496 5.140 1.00 0.00 H new ATOM 0 HH12 ARG A 9 33.871 -12.247 5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 9 37.364 -12.629 5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 9 35.821 -13.449 5.353 1.00 0.00 H new ATOM 124 N LEU A 10 34.393 -4.875 2.564 1.00 0.00 N ATOM 125 CA LEU A 10 33.987 -3.919 1.549 1.00 0.00 C ATOM 126 C LEU A 10 32.946 -2.939 2.083 1.00 0.00 C ATOM 127 O LEU A 10 32.799 -1.834 1.570 1.00 0.00 O ATOM 128 CB LEU A 10 33.470 -4.648 0.309 1.00 0.00 C ATOM 129 CG LEU A 10 34.525 -5.465 -0.452 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.136 -4.639 -1.571 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.616 -5.959 0.491 1.00 0.00 C ATOM 0 H LEU A 10 33.988 -5.804 2.452 1.00 0.00 H new ATOM 0 HA LEU A 10 34.864 -3.335 1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.662 -5.316 0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.040 -3.914 -0.372 1.00 0.00 H new ATOM 0 HG LEU A 10 34.028 -6.332 -0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 10 35.881 -5.235 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 10 34.355 -4.336 -2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 10 35.612 -3.753 -1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.351 -6.535 -0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 10 36.106 -5.105 0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.173 -6.591 1.261 1.00 0.00 H new ATOM 143 N ILE A 11 32.265 -3.325 3.149 1.00 0.00 N ATOM 144 CA ILE A 11 31.291 -2.441 3.771 1.00 0.00 C ATOM 145 C ILE A 11 32.010 -1.545 4.778 1.00 0.00 C ATOM 146 O ILE A 11 31.528 -0.476 5.154 1.00 0.00 O ATOM 147 CB ILE A 11 30.157 -3.229 4.466 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.875 -2.394 4.499 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.564 -3.645 5.874 1.00 0.00 C ATOM 150 CD1 ILE A 11 27.624 -3.194 4.200 1.00 0.00 C ATOM 0 H ILE A 11 32.366 -4.235 3.599 1.00 0.00 H new ATOM 0 HA ILE A 11 30.827 -1.835 2.993 1.00 0.00 H new ATOM 0 HB ILE A 11 29.968 -4.136 3.891 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.776 -1.934 5.482 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.960 -1.584 3.775 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.748 -4.198 6.340 1.00 0.00 H new ATOM 0 HG22 ILE A 11 31.450 -4.278 5.825 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.786 -2.757 6.466 1.00 0.00 H new ATOM 0 HD11 ILE A 11 26.754 -2.538 4.241 1.00 0.00 H new ATOM 0 HD12 ILE A 11 27.702 -3.632 3.205 1.00 0.00 H new ATOM 0 HD13 ILE A 11 27.515 -3.988 4.939 1.00 0.00 H new ATOM 162 N GLU A 12 33.196 -2.003 5.166 1.00 0.00 N ATOM 163 CA GLU A 12 34.054 -1.275 6.088 1.00 0.00 C ATOM 164 C GLU A 12 35.111 -0.484 5.323 1.00 0.00 C ATOM 165 O GLU A 12 35.247 0.729 5.491 1.00 0.00 O ATOM 166 CB GLU A 12 34.730 -2.236 7.069 1.00 0.00 C ATOM 167 CG GLU A 12 35.546 -1.535 8.142 1.00 0.00 C ATOM 168 CD GLU A 12 34.903 -1.630 9.512 1.00 0.00 C ATOM 169 OE1 GLU A 12 34.239 -2.651 9.786 1.00 0.00 O ATOM 170 OE2 GLU A 12 35.063 -0.682 10.310 1.00 0.00 O ATOM 0 H GLU A 12 33.587 -2.890 4.849 1.00 0.00 H new ATOM 0 HA GLU A 12 33.433 -0.579 6.652 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.967 -2.850 7.548 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.380 -2.912 6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.543 -1.973 8.181 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.669 -0.486 7.873 1.00 0.00 H new ATOM 177 N SER A 13 35.886 -1.200 4.509 1.00 0.00 N ATOM 178 CA SER A 13 36.974 -0.604 3.742 1.00 0.00 C ATOM 179 C SER A 13 36.558 -0.129 2.343 1.00 0.00 C ATOM 180 O SER A 13 37.020 0.923 1.899 1.00 0.00 O ATOM 181 CB SER A 13 38.125 -1.603 3.623 1.00 0.00 C ATOM 182 OG SER A 13 37.849 -2.788 4.350 1.00 0.00 O ATOM 0 H SER A 13 35.777 -2.204 4.365 1.00 0.00 H new ATOM 0 HA SER A 13 37.286 0.285 4.290 1.00 0.00 H new ATOM 0 HB2 SER A 13 38.292 -1.847 2.574 1.00 0.00 H new ATOM 0 HB3 SER A 13 39.044 -1.150 3.995 1.00 0.00 H new ATOM 0 HG SER A 13 38.581 -2.965 4.977 1.00 0.00 H new ATOM 188 N LEU A 14 35.702 -0.874 1.635 1.00 0.00 N ATOM 189 CA LEU A 14 35.299 -0.432 0.297 1.00 0.00 C ATOM 190 C LEU A 14 34.382 0.767 0.409 1.00 0.00 C ATOM 191 O LEU A 14 34.727 1.854 -0.043 1.00 0.00 O ATOM 192 CB LEU A 14 34.628 -1.543 -0.518 1.00 0.00 C ATOM 193 CG LEU A 14 34.795 -1.430 -2.040 1.00 0.00 C ATOM 194 CD1 LEU A 14 33.520 -1.856 -2.749 1.00 0.00 C ATOM 195 CD2 LEU A 14 35.179 -0.012 -2.445 1.00 0.00 C ATOM 0 H LEU A 14 35.289 -1.752 1.950 1.00 0.00 H new ATOM 0 HA LEU A 14 36.206 -0.155 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.031 -2.503 -0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.563 -1.550 -0.285 1.00 0.00 H new ATOM 0 HG LEU A 14 35.602 -2.099 -2.340 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.657 -1.769 -3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.290 -2.891 -2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.697 -1.214 -2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 14 35.291 0.039 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.400 0.681 -2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 14 36.122 0.260 -1.970 1.00 0.00 H new ATOM 207 N SER A 15 33.213 0.587 1.014 1.00 0.00 N ATOM 208 CA SER A 15 32.281 1.700 1.176 1.00 0.00 C ATOM 209 C SER A 15 33.058 2.979 1.472 1.00 0.00 C ATOM 210 O SER A 15 33.106 3.895 0.653 1.00 0.00 O ATOM 211 CB SER A 15 31.297 1.410 2.311 1.00 0.00 C ATOM 212 OG SER A 15 30.022 1.059 1.803 1.00 0.00 O ATOM 0 H SER A 15 32.891 -0.303 1.395 1.00 0.00 H new ATOM 0 HA SER A 15 31.716 1.827 0.252 1.00 0.00 H new ATOM 0 HB2 SER A 15 31.681 0.600 2.931 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.208 2.287 2.952 1.00 0.00 H new ATOM 0 HG SER A 15 29.412 0.877 2.548 1.00 0.00 H new ATOM 218 N GLN A 16 33.677 3.023 2.647 1.00 0.00 N ATOM 219 CA GLN A 16 34.470 4.176 3.050 1.00 0.00 C ATOM 220 C GLN A 16 35.368 4.634 1.900 1.00 0.00 C ATOM 221 O GLN A 16 35.647 5.819 1.753 1.00 0.00 O ATOM 222 CB GLN A 16 35.305 3.836 4.294 1.00 0.00 C ATOM 223 CG GLN A 16 36.691 4.470 4.320 1.00 0.00 C ATOM 224 CD GLN A 16 36.656 5.968 4.093 1.00 0.00 C ATOM 225 OE1 GLN A 16 35.882 6.687 4.725 1.00 0.00 O ATOM 226 NE2 GLN A 16 37.498 6.446 3.182 1.00 0.00 N ATOM 0 H GLN A 16 33.644 2.272 3.337 1.00 0.00 H new ATOM 0 HA GLN A 16 33.797 4.996 3.302 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.757 4.154 5.181 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.414 2.753 4.358 1.00 0.00 H new ATOM 0 HG2 GLN A 16 37.162 4.264 5.281 1.00 0.00 H new ATOM 0 HG3 GLN A 16 37.312 4.006 3.554 1.00 0.00 H new ATOM 0 HE21 GLN A 16 38.122 5.813 2.682 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.520 7.446 2.983 1.00 0.00 H new ATOM 235 N MET A 17 35.805 3.692 1.072 1.00 0.00 N ATOM 236 CA MET A 17 36.654 4.025 -0.068 1.00 0.00 C ATOM 237 C MET A 17 35.828 4.703 -1.158 1.00 0.00 C ATOM 238 O MET A 17 36.335 5.543 -1.902 1.00 0.00 O ATOM 239 CB MET A 17 37.350 2.770 -0.618 1.00 0.00 C ATOM 240 CG MET A 17 37.907 2.930 -2.027 1.00 0.00 C ATOM 241 SD MET A 17 39.631 3.455 -2.038 1.00 0.00 S ATOM 242 CE MET A 17 40.338 2.329 -0.839 1.00 0.00 C ATOM 0 H MET A 17 35.588 2.700 1.166 1.00 0.00 H new ATOM 0 HA MET A 17 37.426 4.717 0.268 1.00 0.00 H new ATOM 0 HB2 MET A 17 38.164 2.496 0.053 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.640 1.943 -0.612 1.00 0.00 H new ATOM 0 HG2 MET A 17 37.817 1.983 -2.559 1.00 0.00 H new ATOM 0 HG3 MET A 17 37.306 3.659 -2.570 1.00 0.00 H new ATOM 0 HE1 MET A 17 41.257 1.901 -1.239 1.00 0.00 H new ATOM 0 HE2 MET A 17 40.560 2.870 0.081 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.628 1.529 -0.628 1.00 0.00 H new ATOM 252 N LEU A 18 34.550 4.336 -1.244 1.00 0.00 N ATOM 253 CA LEU A 18 33.656 4.918 -2.241 1.00 0.00 C ATOM 254 C LEU A 18 32.854 6.080 -1.653 1.00 0.00 C ATOM 255 O LEU A 18 33.023 7.231 -2.054 1.00 0.00 O ATOM 256 CB LEU A 18 32.701 3.850 -2.782 1.00 0.00 C ATOM 257 CG LEU A 18 31.488 4.389 -3.543 1.00 0.00 C ATOM 258 CD1 LEU A 18 31.928 5.333 -4.650 1.00 0.00 C ATOM 259 CD2 LEU A 18 30.668 3.241 -4.113 1.00 0.00 C ATOM 0 H LEU A 18 34.113 3.642 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 18 34.268 5.302 -3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.259 3.187 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.347 3.245 -1.947 1.00 0.00 H new ATOM 0 HG LEU A 18 30.863 4.948 -2.846 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.052 5.706 -5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.475 6.171 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.574 4.800 -5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.808 3.640 -4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.285 2.657 -4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.322 2.602 -3.300 1.00 0.00 H new ATOM 271 N SER A 19 31.955 5.758 -0.723 1.00 0.00 N ATOM 272 CA SER A 19 31.077 6.748 -0.086 1.00 0.00 C ATOM 273 C SER A 19 31.820 7.811 0.736 1.00 0.00 C ATOM 274 O SER A 19 31.185 8.601 1.433 1.00 0.00 O ATOM 275 CB SER A 19 30.057 6.039 0.808 1.00 0.00 C ATOM 276 OG SER A 19 29.112 6.956 1.329 1.00 0.00 O ATOM 0 H SER A 19 31.812 4.805 -0.388 1.00 0.00 H new ATOM 0 HA SER A 19 30.583 7.277 -0.901 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.542 5.267 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 19 30.573 5.538 1.627 1.00 0.00 H new ATOM 0 HG SER A 19 29.556 7.808 1.523 1.00 0.00 H new ATOM 282 N MET A 20 33.144 7.870 0.631 1.00 0.00 N ATOM 283 CA MET A 20 33.909 8.884 1.345 1.00 0.00 C ATOM 284 C MET A 20 34.357 9.954 0.365 1.00 0.00 C ATOM 285 O MET A 20 34.674 11.080 0.749 1.00 0.00 O ATOM 286 CB MET A 20 35.122 8.277 2.050 1.00 0.00 C ATOM 287 CG MET A 20 35.897 9.275 2.895 1.00 0.00 C ATOM 288 SD MET A 20 37.155 10.157 1.950 1.00 0.00 S ATOM 289 CE MET A 20 37.004 11.804 2.635 1.00 0.00 C ATOM 0 H MET A 20 33.704 7.234 0.064 1.00 0.00 H new ATOM 0 HA MET A 20 33.270 9.325 2.110 1.00 0.00 H new ATOM 0 HB2 MET A 20 34.789 7.456 2.686 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.790 7.850 1.302 1.00 0.00 H new ATOM 0 HG2 MET A 20 35.203 9.995 3.328 1.00 0.00 H new ATOM 0 HG3 MET A 20 36.372 8.751 3.725 1.00 0.00 H new ATOM 0 HE1 MET A 20 37.513 12.516 1.986 1.00 0.00 H new ATOM 0 HE2 MET A 20 35.950 12.071 2.711 1.00 0.00 H new ATOM 0 HE3 MET A 20 37.457 11.829 3.626 1.00 0.00 H new ATOM 299 N GLY A 21 34.367 9.590 -0.915 1.00 0.00 N ATOM 300 CA GLY A 21 34.759 10.521 -1.949 1.00 0.00 C ATOM 301 C GLY A 21 36.054 10.138 -2.637 1.00 0.00 C ATOM 302 O GLY A 21 36.631 10.950 -3.361 1.00 0.00 O ATOM 0 H GLY A 21 34.109 8.662 -1.251 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.965 10.584 -2.693 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.867 11.514 -1.513 1.00 0.00 H new ATOM 306 N PHE A 22 36.525 8.905 -2.426 1.00 0.00 N ATOM 307 CA PHE A 22 37.757 8.453 -3.046 1.00 0.00 C ATOM 308 C PHE A 22 37.466 7.243 -3.908 1.00 0.00 C ATOM 309 O PHE A 22 36.308 6.862 -4.080 1.00 0.00 O ATOM 310 CB PHE A 22 38.801 8.096 -1.984 1.00 0.00 C ATOM 311 CG PHE A 22 39.139 9.229 -1.056 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.908 10.543 -1.429 1.00 0.00 C ATOM 313 CD2 PHE A 22 39.691 8.977 0.190 1.00 0.00 C ATOM 314 CE1 PHE A 22 39.220 11.584 -0.576 1.00 0.00 C ATOM 315 CE2 PHE A 22 40.006 10.014 1.046 1.00 0.00 C ATOM 316 CZ PHE A 22 39.769 11.319 0.664 1.00 0.00 C ATOM 0 H PHE A 22 36.069 8.212 -1.833 1.00 0.00 H new ATOM 0 HA PHE A 22 38.158 9.258 -3.662 1.00 0.00 H new ATOM 0 HB2 PHE A 22 38.434 7.255 -1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.712 7.763 -2.482 1.00 0.00 H new ATOM 0 HD1 PHE A 22 38.479 10.756 -2.397 1.00 0.00 H new ATOM 0 HD2 PHE A 22 39.877 7.958 0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 22 39.035 12.604 -0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 22 40.437 9.804 2.014 1.00 0.00 H new ATOM 0 HZ PHE A 22 40.012 12.131 1.333 1.00 0.00 H new ATOM 326 N SER A 23 38.506 6.630 -4.442 1.00 0.00 N ATOM 327 CA SER A 23 38.322 5.457 -5.270 1.00 0.00 C ATOM 328 C SER A 23 39.634 4.680 -5.395 1.00 0.00 C ATOM 329 O SER A 23 40.386 4.573 -4.430 1.00 0.00 O ATOM 330 CB SER A 23 37.802 5.863 -6.651 1.00 0.00 C ATOM 331 OG SER A 23 36.706 6.757 -6.543 1.00 0.00 O ATOM 0 H SER A 23 39.476 6.922 -4.318 1.00 0.00 H new ATOM 0 HA SER A 23 37.584 4.808 -4.799 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.604 6.333 -7.221 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.497 4.974 -7.204 1.00 0.00 H new ATOM 0 HG SER A 23 36.162 6.515 -5.764 1.00 0.00 H new ATOM 337 N ASP A 24 39.916 4.150 -6.585 1.00 0.00 N ATOM 338 CA ASP A 24 41.152 3.408 -6.810 1.00 0.00 C ATOM 339 C ASP A 24 41.968 4.060 -7.922 1.00 0.00 C ATOM 340 O ASP A 24 41.520 4.134 -9.066 1.00 0.00 O ATOM 341 CB ASP A 24 40.843 1.953 -7.168 1.00 0.00 C ATOM 342 CG ASP A 24 39.843 1.838 -8.302 1.00 0.00 C ATOM 343 OD1 ASP A 24 38.704 2.323 -8.140 1.00 0.00 O ATOM 344 OD2 ASP A 24 40.199 1.263 -9.351 1.00 0.00 O ATOM 0 H ASP A 24 39.309 4.221 -7.402 1.00 0.00 H new ATOM 0 HA ASP A 24 41.737 3.425 -5.890 1.00 0.00 H new ATOM 0 HB2 ASP A 24 41.766 1.446 -7.448 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.452 1.440 -6.289 1.00 0.00 H new ATOM 349 N GLU A 25 43.155 4.553 -7.580 1.00 0.00 N ATOM 350 CA GLU A 25 44.006 5.218 -8.561 1.00 0.00 C ATOM 351 C GLU A 25 44.045 4.439 -9.857 1.00 0.00 C ATOM 352 O GLU A 25 43.409 4.806 -10.845 1.00 0.00 O ATOM 353 CB GLU A 25 45.425 5.399 -8.020 1.00 0.00 C ATOM 354 CG GLU A 25 46.374 6.044 -9.015 1.00 0.00 C ATOM 355 CD GLU A 25 47.218 7.138 -8.392 1.00 0.00 C ATOM 356 OE1 GLU A 25 46.815 7.670 -7.336 1.00 0.00 O ATOM 357 OE2 GLU A 25 48.281 7.463 -8.959 1.00 0.00 O ATOM 0 H GLU A 25 43.547 4.505 -6.639 1.00 0.00 H new ATOM 0 HA GLU A 25 43.579 6.202 -8.756 1.00 0.00 H new ATOM 0 HB2 GLU A 25 45.386 6.010 -7.118 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.822 4.426 -7.730 1.00 0.00 H new ATOM 0 HG2 GLU A 25 47.029 5.280 -9.435 1.00 0.00 H new ATOM 0 HG3 GLU A 25 45.799 6.461 -9.842 1.00 0.00 H new ATOM 364 N GLY A 26 44.803 3.365 -9.841 1.00 0.00 N ATOM 365 CA GLY A 26 44.936 2.531 -11.013 1.00 0.00 C ATOM 366 C GLY A 26 44.442 1.119 -10.778 1.00 0.00 C ATOM 367 O GLY A 26 44.951 0.169 -11.371 1.00 0.00 O ATOM 0 H GLY A 26 45.336 3.050 -9.030 1.00 0.00 H new ATOM 0 HA2 GLY A 26 44.378 2.976 -11.837 1.00 0.00 H new ATOM 0 HA3 GLY A 26 45.982 2.501 -11.317 1.00 0.00 H new ATOM 371 N GLY A 27 43.449 0.978 -9.906 1.00 0.00 N ATOM 372 CA GLY A 27 42.913 -0.336 -9.610 1.00 0.00 C ATOM 373 C GLY A 27 43.758 -1.069 -8.594 1.00 0.00 C ATOM 374 O GLY A 27 43.996 -2.270 -8.718 1.00 0.00 O ATOM 0 H GLY A 27 43.008 1.747 -9.401 1.00 0.00 H new ATOM 0 HA2 GLY A 27 41.895 -0.237 -9.233 1.00 0.00 H new ATOM 0 HA3 GLY A 27 42.858 -0.922 -10.528 1.00 0.00 H new ATOM 378 N TRP A 28 44.211 -0.336 -7.585 1.00 0.00 N ATOM 379 CA TRP A 28 45.034 -0.912 -6.540 1.00 0.00 C ATOM 380 C TRP A 28 44.186 -1.324 -5.349 1.00 0.00 C ATOM 381 O TRP A 28 44.527 -2.266 -4.646 1.00 0.00 O ATOM 382 CB TRP A 28 46.122 0.069 -6.093 1.00 0.00 C ATOM 383 CG TRP A 28 45.603 1.411 -5.672 1.00 0.00 C ATOM 384 CD1 TRP A 28 45.781 2.593 -6.324 1.00 0.00 C ATOM 385 CD2 TRP A 28 44.833 1.715 -4.502 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.177 3.612 -5.629 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.586 3.097 -4.510 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.330 0.955 -3.452 1.00 0.00 C ATOM 389 CZ2 TRP A 28 43.858 3.730 -3.507 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.604 1.579 -2.457 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.377 2.955 -2.489 1.00 0.00 C ATOM 0 H TRP A 28 44.020 0.660 -7.472 1.00 0.00 H new ATOM 0 HA TRP A 28 45.515 -1.799 -6.951 1.00 0.00 H new ATOM 0 HB2 TRP A 28 46.674 -0.372 -5.263 1.00 0.00 H new ATOM 0 HB3 TRP A 28 46.830 0.206 -6.910 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.319 2.712 -7.253 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.171 4.594 -5.904 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.505 -0.110 -3.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.680 4.795 -3.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.206 0.993 -1.642 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.810 3.417 -1.694 1.00 0.00 H new ATOM 402 N LEU A 29 43.082 -0.616 -5.118 1.00 0.00 N ATOM 403 CA LEU A 29 42.207 -0.937 -3.995 1.00 0.00 C ATOM 404 C LEU A 29 42.095 -2.446 -3.848 1.00 0.00 C ATOM 405 O LEU A 29 42.547 -3.016 -2.856 1.00 0.00 O ATOM 406 CB LEU A 29 40.832 -0.275 -4.180 1.00 0.00 C ATOM 407 CG LEU A 29 39.623 -1.057 -3.649 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.040 -0.366 -2.427 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.566 -1.199 -4.734 1.00 0.00 C ATOM 0 H LEU A 29 42.776 0.174 -5.686 1.00 0.00 H new ATOM 0 HA LEU A 29 42.635 -0.540 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 29 40.852 0.698 -3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 29 40.681 -0.092 -5.244 1.00 0.00 H new ATOM 0 HG LEU A 29 39.955 -2.053 -3.357 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.183 -0.933 -2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 29 39.797 -0.310 -1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 29 38.721 0.641 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 29 37.715 -1.756 -4.342 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.237 -0.210 -5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.988 -1.733 -5.585 1.00 0.00 H new ATOM 421 N THR A 30 41.506 -3.090 -4.841 1.00 0.00 N ATOM 422 CA THR A 30 41.362 -4.538 -4.808 1.00 0.00 C ATOM 423 C THR A 30 42.642 -5.176 -4.270 1.00 0.00 C ATOM 424 O THR A 30 42.602 -6.219 -3.618 1.00 0.00 O ATOM 425 CB THR A 30 41.049 -5.076 -6.205 1.00 0.00 C ATOM 426 OG1 THR A 30 39.693 -4.837 -6.537 1.00 0.00 O ATOM 427 CG2 THR A 30 41.302 -6.561 -6.346 1.00 0.00 C ATOM 0 H THR A 30 41.123 -2.640 -5.673 1.00 0.00 H new ATOM 0 HA THR A 30 40.534 -4.793 -4.147 1.00 0.00 H new ATOM 0 HB THR A 30 41.722 -4.546 -6.879 1.00 0.00 H new ATOM 0 HG1 THR A 30 39.510 -5.186 -7.434 1.00 0.00 H new ATOM 0 HG21 THR A 30 41.060 -6.877 -7.361 1.00 0.00 H new ATOM 0 HG22 THR A 30 42.352 -6.772 -6.141 1.00 0.00 H new ATOM 0 HG23 THR A 30 40.677 -7.105 -5.638 1.00 0.00 H new ATOM 435 N ARG A 31 43.777 -4.538 -4.556 1.00 0.00 N ATOM 436 CA ARG A 31 45.080 -5.026 -4.113 1.00 0.00 C ATOM 437 C ARG A 31 45.457 -4.441 -2.747 1.00 0.00 C ATOM 438 O ARG A 31 45.688 -5.178 -1.788 1.00 0.00 O ATOM 439 CB ARG A 31 46.138 -4.675 -5.176 1.00 0.00 C ATOM 440 CG ARG A 31 47.117 -3.580 -4.772 1.00 0.00 C ATOM 441 CD ARG A 31 48.286 -3.497 -5.740 1.00 0.00 C ATOM 442 NE ARG A 31 49.401 -2.728 -5.189 1.00 0.00 N ATOM 443 CZ ARG A 31 50.204 -1.957 -5.918 1.00 0.00 C ATOM 444 NH1 ARG A 31 50.031 -1.850 -7.229 1.00 0.00 N ATOM 445 NH2 ARG A 31 51.190 -1.291 -5.332 1.00 0.00 N ATOM 0 H ARG A 31 43.818 -3.675 -5.097 1.00 0.00 H new ATOM 0 HA ARG A 31 45.034 -6.109 -3.995 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.703 -5.576 -5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 31 45.627 -4.366 -6.088 1.00 0.00 H new ATOM 0 HG2 ARG A 31 46.600 -2.621 -4.740 1.00 0.00 H new ATOM 0 HG3 ARG A 31 47.489 -3.775 -3.766 1.00 0.00 H new ATOM 0 HD2 ARG A 31 48.626 -4.503 -5.985 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.954 -3.037 -6.671 1.00 0.00 H new ATOM 0 HE ARG A 31 49.574 -2.786 -4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 31 49.277 -2.361 -7.687 1.00 0.00 H new ATOM 0 HH12 ARG A 31 50.652 -1.256 -7.779 1.00 0.00 H new ATOM 0 HH21 ARG A 31 51.331 -1.371 -4.325 1.00 0.00 H new ATOM 0 HH22 ARG A 31 51.807 -0.699 -5.888 1.00 0.00 H new ATOM 459 N LEU A 32 45.511 -3.113 -2.667 1.00 0.00 N ATOM 460 CA LEU A 32 45.849 -2.423 -1.427 1.00 0.00 C ATOM 461 C LEU A 32 45.084 -3.033 -0.260 1.00 0.00 C ATOM 462 O LEU A 32 45.667 -3.705 0.590 1.00 0.00 O ATOM 463 CB LEU A 32 45.526 -0.933 -1.572 1.00 0.00 C ATOM 464 CG LEU A 32 46.045 -0.010 -0.471 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.215 -0.152 0.795 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.514 -0.279 -0.200 1.00 0.00 C ATOM 0 H LEU A 32 45.323 -2.491 -3.453 1.00 0.00 H new ATOM 0 HA LEU A 32 46.914 -2.535 -1.226 1.00 0.00 H new ATOM 0 HB2 LEU A 32 45.930 -0.588 -2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.443 -0.823 -1.626 1.00 0.00 H new ATOM 0 HG LEU A 32 45.948 1.020 -0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.606 0.516 1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.178 0.108 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 32 45.265 -1.181 1.150 1.00 0.00 H new ATOM 0 HD21 LEU A 32 47.867 0.388 0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.642 -1.314 0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.090 -0.104 -1.109 1.00 0.00 H new ATOM 478 N LEU A 33 43.774 -2.811 -0.230 1.00 0.00 N ATOM 479 CA LEU A 33 42.937 -3.363 0.827 1.00 0.00 C ATOM 480 C LEU A 33 43.357 -4.797 1.123 1.00 0.00 C ATOM 481 O LEU A 33 43.919 -5.087 2.177 1.00 0.00 O ATOM 482 CB LEU A 33 41.467 -3.308 0.414 1.00 0.00 C ATOM 483 CG LEU A 33 40.718 -2.068 0.900 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.370 -0.806 0.356 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.257 -2.136 0.490 1.00 0.00 C ATOM 0 H LEU A 33 43.272 -2.255 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 33 43.063 -2.769 1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.406 -3.350 -0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 33 40.962 -4.195 0.796 1.00 0.00 H new ATOM 0 HG LEU A 33 40.768 -2.037 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.824 0.068 0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.403 -0.753 0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.351 -0.827 -0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.738 -1.245 0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.186 -2.190 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.797 -3.022 0.928 1.00 0.00 H new ATOM 497 N GLN A 34 43.093 -5.684 0.174 1.00 0.00 N ATOM 498 CA GLN A 34 43.457 -7.090 0.310 1.00 0.00 C ATOM 499 C GLN A 34 44.874 -7.219 0.871 1.00 0.00 C ATOM 500 O GLN A 34 45.103 -7.903 1.868 1.00 0.00 O ATOM 501 CB GLN A 34 43.366 -7.768 -1.050 1.00 0.00 C ATOM 502 CG GLN A 34 42.018 -8.411 -1.322 1.00 0.00 C ATOM 503 CD GLN A 34 40.998 -7.420 -1.847 1.00 0.00 C ATOM 504 OE1 GLN A 34 40.528 -6.534 -0.975 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 40.638 -7.448 -3.023 1.00 0.00 N flip ATOM 0 H GLN A 34 42.626 -5.455 -0.703 1.00 0.00 H new ATOM 0 HA GLN A 34 42.768 -7.575 1.002 1.00 0.00 H new ATOM 0 HB2 GLN A 34 43.571 -7.032 -1.827 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.143 -8.530 -1.119 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.143 -9.217 -2.045 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.642 -8.862 -0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 34 41.025 -8.146 -3.658 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.953 -6.773 -3.363 1.00 0.00 H new ATOM 514 N THR A 35 45.814 -6.531 0.225 1.00 0.00 N ATOM 515 CA THR A 35 47.218 -6.526 0.643 1.00 0.00 C ATOM 516 C THR A 35 47.412 -5.689 1.912 1.00 0.00 C ATOM 517 O THR A 35 48.526 -5.549 2.416 1.00 0.00 O ATOM 518 CB THR A 35 48.103 -5.981 -0.479 1.00 0.00 C ATOM 519 OG1 THR A 35 47.857 -6.667 -1.693 1.00 0.00 O ATOM 520 CG2 THR A 35 49.583 -6.093 -0.180 1.00 0.00 C ATOM 0 H THR A 35 45.626 -5.962 -0.601 1.00 0.00 H new ATOM 0 HA THR A 35 47.507 -7.554 0.861 1.00 0.00 H new ATOM 0 HB THR A 35 47.843 -4.926 -0.564 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.018 -6.347 -2.086 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.155 -5.689 -1.016 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.815 -5.530 0.724 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.846 -7.140 -0.033 1.00 0.00 H new ATOM 528 N LYS A 36 46.310 -5.150 2.424 1.00 0.00 N ATOM 529 CA LYS A 36 46.332 -4.346 3.634 1.00 0.00 C ATOM 530 C LYS A 36 45.269 -4.830 4.614 1.00 0.00 C ATOM 531 O LYS A 36 44.806 -4.076 5.467 1.00 0.00 O ATOM 532 CB LYS A 36 46.115 -2.871 3.297 1.00 0.00 C ATOM 533 CG LYS A 36 47.279 -2.246 2.546 1.00 0.00 C ATOM 534 CD LYS A 36 47.957 -1.167 3.372 1.00 0.00 C ATOM 535 CE LYS A 36 49.302 -1.635 3.906 1.00 0.00 C ATOM 536 NZ LYS A 36 49.150 -2.588 5.040 1.00 0.00 N ATOM 0 H LYS A 36 45.383 -5.259 2.012 1.00 0.00 H new ATOM 0 HA LYS A 36 47.310 -4.454 4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.210 -2.772 2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.948 -2.316 4.220 1.00 0.00 H new ATOM 0 HG2 LYS A 36 48.004 -3.018 2.288 1.00 0.00 H new ATOM 0 HG3 LYS A 36 46.922 -1.818 1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 36 48.097 -0.275 2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 36 47.312 -0.886 4.204 1.00 0.00 H new ATOM 0 HE2 LYS A 36 49.864 -2.113 3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.883 -0.772 4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 49.909 -2.428 5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 48.228 -2.439 5.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.206 -3.563 4.684 1.00 0.00 H new ATOM 550 N ASN A 37 44.883 -6.096 4.482 1.00 0.00 N ATOM 551 CA ASN A 37 43.869 -6.674 5.356 1.00 0.00 C ATOM 552 C ASN A 37 42.538 -5.944 5.174 1.00 0.00 C ATOM 553 O ASN A 37 41.758 -5.790 6.113 1.00 0.00 O ATOM 554 CB ASN A 37 44.339 -6.601 6.816 1.00 0.00 C ATOM 555 CG ASN A 37 43.236 -6.904 7.810 1.00 0.00 C ATOM 556 OD1 ASN A 37 42.643 -5.855 8.372 1.00 0.00 O flip ATOM 557 ND2 ASN A 37 42.918 -8.065 8.069 1.00 0.00 N flip ATOM 0 H ASN A 37 45.255 -6.738 3.782 1.00 0.00 H new ATOM 0 HA ASN A 37 43.720 -7.721 5.092 1.00 0.00 H new ATOM 0 HB2 ASN A 37 45.157 -7.306 6.964 1.00 0.00 H new ATOM 0 HB3 ASN A 37 44.736 -5.605 7.015 1.00 0.00 H new ATOM 0 HD21 ASN A 37 43.401 -8.840 7.614 1.00 0.00 H new ATOM 0 HD22 ASN A 37 42.172 -8.252 8.739 1.00 0.00 H new ATOM 564 N TYR A 38 42.283 -5.489 3.951 1.00 0.00 N ATOM 565 CA TYR A 38 41.055 -4.770 3.649 1.00 0.00 C ATOM 566 C TYR A 38 40.920 -3.555 4.552 1.00 0.00 C ATOM 567 O TYR A 38 39.934 -3.413 5.276 1.00 0.00 O ATOM 568 CB TYR A 38 39.842 -5.687 3.822 1.00 0.00 C ATOM 569 CG TYR A 38 39.825 -6.860 2.868 1.00 0.00 C ATOM 570 CD1 TYR A 38 40.599 -7.987 3.107 1.00 0.00 C ATOM 571 CD2 TYR A 38 39.029 -6.839 1.730 1.00 0.00 C ATOM 572 CE1 TYR A 38 40.581 -9.062 2.238 1.00 0.00 C ATOM 573 CE2 TYR A 38 39.004 -7.910 0.857 1.00 0.00 C ATOM 574 CZ TYR A 38 39.782 -9.019 1.115 1.00 0.00 C ATOM 575 OH TYR A 38 39.760 -10.088 0.249 1.00 0.00 O ATOM 0 H TYR A 38 42.911 -5.606 3.156 1.00 0.00 H new ATOM 0 HA TYR A 38 41.097 -4.437 2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.824 -6.062 4.845 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.933 -5.102 3.681 1.00 0.00 H new ATOM 0 HD1 TYR A 38 41.225 -8.025 3.986 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.420 -5.971 1.524 1.00 0.00 H new ATOM 0 HE1 TYR A 38 41.190 -9.931 2.438 1.00 0.00 H new ATOM 0 HE2 TYR A 38 38.378 -7.879 -0.023 1.00 0.00 H new ATOM 0 HH TYR A 38 39.145 -9.898 -0.490 1.00 0.00 H new ATOM 585 N ASP A 39 41.924 -2.684 4.518 1.00 0.00 N ATOM 586 CA ASP A 39 41.909 -1.488 5.355 1.00 0.00 C ATOM 587 C ASP A 39 42.001 -0.214 4.533 1.00 0.00 C ATOM 588 O ASP A 39 42.720 -0.145 3.537 1.00 0.00 O ATOM 589 CB ASP A 39 43.036 -1.536 6.391 1.00 0.00 C ATOM 590 CG ASP A 39 44.407 -1.255 5.800 1.00 0.00 C ATOM 591 OD1 ASP A 39 44.522 -0.337 4.964 1.00 0.00 O ATOM 592 OD2 ASP A 39 45.371 -1.949 6.188 1.00 0.00 O ATOM 0 H ASP A 39 42.750 -2.781 3.927 1.00 0.00 H new ATOM 0 HA ASP A 39 40.951 -1.474 5.875 1.00 0.00 H new ATOM 0 HB2 ASP A 39 42.830 -0.808 7.176 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.045 -2.519 6.862 1.00 0.00 H new ATOM 597 N ILE A 40 41.268 0.801 4.978 1.00 0.00 N ATOM 598 CA ILE A 40 41.263 2.091 4.316 1.00 0.00 C ATOM 599 C ILE A 40 42.330 2.980 4.925 1.00 0.00 C ATOM 600 O ILE A 40 42.828 3.908 4.288 1.00 0.00 O ATOM 601 CB ILE A 40 39.893 2.785 4.436 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.422 2.792 5.893 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.872 2.096 3.543 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.620 1.568 6.281 1.00 0.00 C ATOM 0 H ILE A 40 40.667 0.749 5.801 1.00 0.00 H new ATOM 0 HA ILE A 40 41.469 1.925 3.259 1.00 0.00 H new ATOM 0 HB ILE A 40 39.996 3.819 4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.292 2.867 6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.816 3.682 6.065 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.909 2.597 3.638 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.205 2.143 2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.770 1.053 3.844 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.322 1.645 7.327 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.731 1.502 5.654 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.229 0.675 6.142 1.00 0.00 H new ATOM 616 N GLY A 41 42.666 2.682 6.176 1.00 0.00 N ATOM 617 CA GLY A 41 43.664 3.457 6.874 1.00 0.00 C ATOM 618 C GLY A 41 44.848 3.775 6.002 1.00 0.00 C ATOM 619 O GLY A 41 45.323 4.910 5.964 1.00 0.00 O ATOM 0 H GLY A 41 42.262 1.916 6.715 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.217 4.385 7.230 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.000 2.907 7.753 1.00 0.00 H new ATOM 623 N ALA A 42 45.308 2.770 5.285 1.00 0.00 N ATOM 624 CA ALA A 42 46.433 2.932 4.383 1.00 0.00 C ATOM 625 C ALA A 42 45.937 3.238 2.986 1.00 0.00 C ATOM 626 O ALA A 42 46.658 3.811 2.170 1.00 0.00 O ATOM 627 CB ALA A 42 47.317 1.696 4.391 1.00 0.00 C ATOM 0 H ALA A 42 44.919 1.828 5.309 1.00 0.00 H new ATOM 0 HA ALA A 42 47.038 3.771 4.727 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.153 1.842 3.707 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.697 1.527 5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.735 0.831 4.073 1.00 0.00 H new ATOM 633 N ALA A 43 44.686 2.887 2.725 1.00 0.00 N ATOM 634 CA ALA A 43 44.094 3.169 1.433 1.00 0.00 C ATOM 635 C ALA A 43 44.318 4.635 1.098 1.00 0.00 C ATOM 636 O ALA A 43 45.011 4.964 0.136 1.00 0.00 O ATOM 637 CB ALA A 43 42.607 2.841 1.439 1.00 0.00 C ATOM 0 H ALA A 43 44.070 2.412 3.385 1.00 0.00 H new ATOM 0 HA ALA A 43 44.567 2.546 0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 43 42.182 3.060 0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.468 1.784 1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 43 42.104 3.444 2.195 1.00 0.00 H new ATOM 643 N LEU A 44 43.751 5.510 1.929 1.00 0.00 N ATOM 644 CA LEU A 44 43.903 6.949 1.752 1.00 0.00 C ATOM 645 C LEU A 44 45.304 7.272 1.245 1.00 0.00 C ATOM 646 O LEU A 44 45.477 7.792 0.143 1.00 0.00 O ATOM 647 CB LEU A 44 43.644 7.680 3.071 1.00 0.00 C ATOM 648 CG LEU A 44 42.302 8.413 3.147 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.188 7.446 3.516 1.00 0.00 C ATOM 650 CD2 LEU A 44 42.376 9.555 4.150 1.00 0.00 C ATOM 0 H LEU A 44 43.182 5.244 2.732 1.00 0.00 H new ATOM 0 HA LEU A 44 43.173 7.285 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.694 6.958 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 44 44.445 8.401 3.234 1.00 0.00 H new ATOM 0 HG LEU A 44 42.080 8.832 2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.241 7.984 3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.121 6.663 2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.402 6.998 4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.414 10.066 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.619 9.158 5.136 1.00 0.00 H new ATOM 0 HD23 LEU A 44 43.148 10.260 3.842 1.00 0.00 H new ATOM 662 N ASP A 45 46.297 6.968 2.072 1.00 0.00 N ATOM 663 CA ASP A 45 47.690 7.231 1.734 1.00 0.00 C ATOM 664 C ASP A 45 47.967 7.033 0.242 1.00 0.00 C ATOM 665 O ASP A 45 48.726 7.788 -0.363 1.00 0.00 O ATOM 666 CB ASP A 45 48.608 6.318 2.551 1.00 0.00 C ATOM 667 CG ASP A 45 50.069 6.710 2.435 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.585 6.742 1.299 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.695 6.981 3.481 1.00 0.00 O ATOM 0 H ASP A 45 46.162 6.537 2.986 1.00 0.00 H new ATOM 0 HA ASP A 45 47.892 8.275 1.975 1.00 0.00 H new ATOM 0 HB2 ASP A 45 48.308 6.350 3.599 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.484 5.288 2.215 1.00 0.00 H new ATOM 674 N THR A 46 47.385 5.992 -0.337 1.00 0.00 N ATOM 675 CA THR A 46 47.611 5.677 -1.749 1.00 0.00 C ATOM 676 C THR A 46 46.517 6.201 -2.690 1.00 0.00 C ATOM 677 O THR A 46 46.640 6.072 -3.908 1.00 0.00 O ATOM 678 CB THR A 46 47.750 4.165 -1.926 1.00 0.00 C ATOM 679 OG1 THR A 46 46.481 3.535 -1.890 1.00 0.00 O ATOM 680 CG2 THR A 46 48.614 3.516 -0.865 1.00 0.00 C ATOM 0 H THR A 46 46.754 5.351 0.144 1.00 0.00 H new ATOM 0 HA THR A 46 48.531 6.190 -2.028 1.00 0.00 H new ATOM 0 HB THR A 46 48.229 4.031 -2.896 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.064 3.589 -2.775 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.671 2.443 -1.049 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.616 3.944 -0.899 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.177 3.693 0.118 1.00 0.00 H new ATOM 688 N ILE A 47 45.440 6.760 -2.145 1.00 0.00 N ATOM 689 CA ILE A 47 44.341 7.249 -2.990 1.00 0.00 C ATOM 690 C ILE A 47 44.434 8.742 -3.284 1.00 0.00 C ATOM 691 O ILE A 47 44.081 9.181 -4.378 1.00 0.00 O ATOM 692 CB ILE A 47 42.955 6.962 -2.371 1.00 0.00 C ATOM 693 CG1 ILE A 47 43.087 6.023 -1.180 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.015 6.366 -3.408 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.776 5.742 -0.481 1.00 0.00 C ATOM 0 H ILE A 47 45.300 6.887 -1.143 1.00 0.00 H new ATOM 0 HA ILE A 47 44.447 6.699 -3.925 1.00 0.00 H new ATOM 0 HB ILE A 47 42.535 7.907 -2.026 1.00 0.00 H new ATOM 0 HG12 ILE A 47 43.518 5.081 -1.517 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.786 6.455 -0.463 1.00 0.00 H new ATOM 0 HG21 ILE A 47 41.045 6.172 -2.951 1.00 0.00 H new ATOM 0 HG22 ILE A 47 41.893 7.067 -4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.433 5.432 -3.783 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.948 5.066 0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 47 41.353 6.676 -0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 47 41.081 5.281 -1.183 1.00 0.00 H new ATOM 707 N GLN A 48 44.892 9.525 -2.314 1.00 0.00 N ATOM 708 CA GLN A 48 44.994 10.974 -2.516 1.00 0.00 C ATOM 709 C GLN A 48 45.775 11.705 -1.416 1.00 0.00 C ATOM 710 O GLN A 48 46.069 12.890 -1.564 1.00 0.00 O ATOM 711 CB GLN A 48 43.595 11.582 -2.617 1.00 0.00 C ATOM 712 CG GLN A 48 42.978 11.485 -4.003 1.00 0.00 C ATOM 713 CD GLN A 48 41.873 10.451 -4.073 1.00 0.00 C ATOM 714 OE1 GLN A 48 41.816 9.530 -3.258 1.00 0.00 O ATOM 715 NE2 GLN A 48 40.988 10.595 -5.051 1.00 0.00 N ATOM 0 H GLN A 48 45.194 9.195 -1.397 1.00 0.00 H new ATOM 0 HA GLN A 48 45.553 11.108 -3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.940 11.082 -1.903 1.00 0.00 H new ATOM 0 HB3 GLN A 48 43.644 12.631 -2.325 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.579 12.458 -4.289 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.754 11.233 -4.726 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.073 11.373 -5.705 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.223 9.927 -5.149 1.00 0.00 H new ATOM 724 N TYR A 49 46.102 11.032 -0.316 1.00 0.00 N ATOM 725 CA TYR A 49 46.831 11.685 0.763 1.00 0.00 C ATOM 726 C TYR A 49 47.968 10.810 1.276 1.00 0.00 C ATOM 727 O TYR A 49 48.327 9.810 0.663 1.00 0.00 O ATOM 728 CB TYR A 49 45.877 12.023 1.911 1.00 0.00 C ATOM 729 CG TYR A 49 44.664 12.818 1.479 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.647 12.223 0.745 1.00 0.00 C ATOM 731 CD2 TYR A 49 44.536 14.162 1.808 1.00 0.00 C ATOM 732 CE1 TYR A 49 42.536 12.943 0.348 1.00 0.00 C ATOM 733 CE2 TYR A 49 43.427 14.890 1.415 1.00 0.00 C ATOM 734 CZ TYR A 49 42.431 14.276 0.685 1.00 0.00 C ATOM 735 OH TYR A 49 41.327 14.997 0.293 1.00 0.00 O ATOM 0 H TYR A 49 45.877 10.051 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 49 47.264 12.604 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 49 45.545 11.097 2.381 1.00 0.00 H new ATOM 0 HB3 TYR A 49 46.420 12.588 2.669 1.00 0.00 H new ATOM 0 HD1 TYR A 49 43.725 11.179 0.479 1.00 0.00 H new ATOM 0 HD2 TYR A 49 45.314 14.646 2.379 1.00 0.00 H new ATOM 0 HE1 TYR A 49 41.754 12.464 -0.223 1.00 0.00 H new ATOM 0 HE2 TYR A 49 43.342 15.934 1.679 1.00 0.00 H new ATOM 0 HH TYR A 49 41.409 15.920 0.612 1.00 0.00 H new