USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 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 :FLIP amide:sc= -5.8! C(o=-9.7!,f=-6.1!) USER MOD Set 1.2: A 17 MET CE :methyl -119:sc= -0.339 (180deg=-0.368) USER MOD Single : A 13 SER OG : rot -97:sc= -2.5 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 52:sc= 0.582! USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 35 THR OG1 : rot 84:sc= 0.234 USER MOD Single : A 36 LYS NZ :NH3+ 136:sc= -1.6 (180deg=-1.83) USER MOD Single : A 37 ASN : amide:sc= -5.42! C(o=-5.4!,f=-7.5!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -42:sc= -0.715 USER MOD Single : A 48 GLN : amide:sc= -9.13! C(o=-9.1!,f=-13!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 29.906 -6.640 2.553 1.00 0.00 N ATOM 75 CA ASP A 7 30.552 -7.435 3.584 1.00 0.00 C ATOM 76 C ASP A 7 31.580 -6.604 4.337 1.00 0.00 C ATOM 77 O ASP A 7 32.094 -5.618 3.814 1.00 0.00 O ATOM 78 CB ASP A 7 31.223 -8.662 2.964 1.00 0.00 C ATOM 79 CG ASP A 7 30.219 -9.647 2.398 1.00 0.00 C ATOM 80 OD1 ASP A 7 29.200 -9.909 3.071 1.00 0.00 O ATOM 81 OD2 ASP A 7 30.450 -10.155 1.281 1.00 0.00 O ATOM 0 HA ASP A 7 29.790 -7.766 4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 7 31.899 -8.341 2.172 1.00 0.00 H new ATOM 0 HB3 ASP A 7 31.831 -9.161 3.719 1.00 0.00 H new ATOM 86 N PRO A 8 31.905 -6.999 5.578 1.00 0.00 N ATOM 87 CA PRO A 8 32.891 -6.297 6.416 1.00 0.00 C ATOM 88 C PRO A 8 34.235 -6.049 5.707 1.00 0.00 C ATOM 89 O PRO A 8 35.125 -5.408 6.263 1.00 0.00 O ATOM 90 CB PRO A 8 33.083 -7.236 7.619 1.00 0.00 C ATOM 91 CG PRO A 8 32.435 -8.526 7.230 1.00 0.00 C ATOM 92 CD PRO A 8 31.347 -8.169 6.261 1.00 0.00 C ATOM 0 HA PRO A 8 32.538 -5.301 6.682 1.00 0.00 H new ATOM 0 HB2 PRO A 8 34.141 -7.380 7.839 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.624 -6.822 8.517 1.00 0.00 H new ATOM 0 HG2 PRO A 8 33.157 -9.203 6.773 1.00 0.00 H new ATOM 0 HG3 PRO A 8 32.028 -9.036 8.103 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.138 -8.983 5.567 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.411 -7.935 6.769 1.00 0.00 H new ATOM 100 N ARG A 9 34.361 -6.530 4.470 1.00 0.00 N ATOM 101 CA ARG A 9 35.571 -6.333 3.684 1.00 0.00 C ATOM 102 C ARG A 9 35.432 -5.086 2.811 1.00 0.00 C ATOM 103 O ARG A 9 36.249 -4.169 2.885 1.00 0.00 O ATOM 104 CB ARG A 9 35.841 -7.558 2.815 1.00 0.00 C ATOM 105 CG ARG A 9 35.949 -8.848 3.609 1.00 0.00 C ATOM 106 CD ARG A 9 36.462 -9.990 2.749 1.00 0.00 C ATOM 107 NE ARG A 9 36.207 -9.764 1.330 1.00 0.00 N ATOM 108 CZ ARG A 9 34.990 -9.645 0.810 1.00 0.00 C ATOM 109 NH1 ARG A 9 33.920 -9.725 1.589 1.00 0.00 N ATOM 110 NH2 ARG A 9 34.841 -9.445 -0.493 1.00 0.00 N ATOM 0 H ARG A 9 33.633 -7.061 3.992 1.00 0.00 H new ATOM 0 HA ARG A 9 36.413 -6.195 4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.041 -7.657 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 9 36.766 -7.403 2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 9 36.619 -8.700 4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 9 34.972 -9.108 4.017 1.00 0.00 H new ATOM 0 HD2 ARG A 9 37.533 -10.112 2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 9 35.985 -10.920 3.059 1.00 0.00 H new ATOM 0 HE ARG A 9 37.008 -9.693 0.702 1.00 0.00 H new ATOM 0 HH11 ARG A 9 34.029 -9.878 2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 9 32.988 -9.633 1.186 1.00 0.00 H new ATOM 0 HH21 ARG A 9 35.661 -9.382 -1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 9 33.906 -9.354 -0.891 1.00 0.00 H new ATOM 124 N LEU A 10 34.384 -5.064 1.990 1.00 0.00 N ATOM 125 CA LEU A 10 34.114 -3.939 1.102 1.00 0.00 C ATOM 126 C LEU A 10 33.079 -3.004 1.721 1.00 0.00 C ATOM 127 O LEU A 10 32.870 -1.887 1.258 1.00 0.00 O ATOM 128 CB LEU A 10 33.623 -4.442 -0.258 1.00 0.00 C ATOM 129 CG LEU A 10 34.632 -5.272 -1.063 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.179 -4.463 -2.226 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.771 -5.764 -0.178 1.00 0.00 C ATOM 0 H LEU A 10 33.703 -5.821 1.923 1.00 0.00 H new ATOM 0 HA LEU A 10 35.041 -3.384 0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.728 -5.044 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.327 -3.582 -0.858 1.00 0.00 H new ATOM 0 HG LEU A 10 34.109 -6.144 -1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 10 35.893 -5.067 -2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 10 34.360 -4.169 -2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 10 35.678 -3.571 -1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.470 -6.349 -0.776 1.00 0.00 H new ATOM 0 HD22 LEU A 10 36.291 -4.909 0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.368 -6.386 0.621 1.00 0.00 H new ATOM 143 N ILE A 11 32.444 -3.458 2.786 1.00 0.00 N ATOM 144 CA ILE A 11 31.456 -2.639 3.462 1.00 0.00 C ATOM 145 C ILE A 11 32.154 -1.698 4.428 1.00 0.00 C ATOM 146 O ILE A 11 31.686 -0.593 4.701 1.00 0.00 O ATOM 147 CB ILE A 11 30.415 -3.497 4.211 1.00 0.00 C ATOM 148 CG1 ILE A 11 29.123 -2.708 4.419 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.975 -3.975 5.543 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.035 -3.501 5.109 1.00 0.00 C ATOM 0 H ILE A 11 32.593 -4.379 3.198 1.00 0.00 H new ATOM 0 HA ILE A 11 30.920 -2.063 2.708 1.00 0.00 H new ATOM 0 HB ILE A 11 30.187 -4.373 3.604 1.00 0.00 H new ATOM 0 HG12 ILE A 11 29.342 -1.817 5.008 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.755 -2.367 3.451 1.00 0.00 H new ATOM 0 HG21 ILE A 11 30.227 -4.578 6.057 1.00 0.00 H new ATOM 0 HG22 ILE A 11 31.868 -4.576 5.368 1.00 0.00 H new ATOM 0 HG23 ILE A 11 31.232 -3.114 6.160 1.00 0.00 H new ATOM 0 HD11 ILE A 11 27.148 -2.878 5.223 1.00 0.00 H new ATOM 0 HD12 ILE A 11 27.788 -4.378 4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 11 28.384 -3.819 6.091 1.00 0.00 H new ATOM 162 N GLU A 12 33.301 -2.148 4.914 1.00 0.00 N ATOM 163 CA GLU A 12 34.112 -1.358 5.821 1.00 0.00 C ATOM 164 C GLU A 12 35.186 -0.606 5.044 1.00 0.00 C ATOM 165 O GLU A 12 35.234 0.624 5.052 1.00 0.00 O ATOM 166 CB GLU A 12 34.755 -2.256 6.879 1.00 0.00 C ATOM 167 CG GLU A 12 35.510 -1.489 7.952 1.00 0.00 C ATOM 168 CD GLU A 12 36.941 -1.186 7.553 1.00 0.00 C ATOM 169 OE1 GLU A 12 37.798 -2.083 7.697 1.00 0.00 O ATOM 170 OE2 GLU A 12 37.204 -0.055 7.096 1.00 0.00 O ATOM 0 H GLU A 12 33.691 -3.064 4.692 1.00 0.00 H new ATOM 0 HA GLU A 12 33.470 -0.634 6.324 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.979 -2.858 7.352 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.440 -2.948 6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 12 34.989 -0.555 8.160 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.509 -2.067 8.876 1.00 0.00 H new ATOM 177 N SER A 13 36.068 -1.366 4.398 1.00 0.00 N ATOM 178 CA SER A 13 37.179 -0.800 3.638 1.00 0.00 C ATOM 179 C SER A 13 36.756 -0.176 2.303 1.00 0.00 C ATOM 180 O SER A 13 37.256 0.890 1.941 1.00 0.00 O ATOM 181 CB SER A 13 38.228 -1.881 3.380 1.00 0.00 C ATOM 182 OG SER A 13 39.514 -1.454 3.795 1.00 0.00 O ATOM 0 H SER A 13 36.033 -2.385 4.387 1.00 0.00 H new ATOM 0 HA SER A 13 37.589 0.006 4.246 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.955 -2.792 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.248 -2.126 2.318 1.00 0.00 H new ATOM 0 HG SER A 13 40.008 -1.107 3.023 1.00 0.00 H new ATOM 188 N LEU A 14 35.875 -0.837 1.548 1.00 0.00 N ATOM 189 CA LEU A 14 35.476 -0.296 0.244 1.00 0.00 C ATOM 190 C LEU A 14 34.493 0.852 0.391 1.00 0.00 C ATOM 191 O LEU A 14 34.786 1.969 -0.034 1.00 0.00 O ATOM 192 CB LEU A 14 34.904 -1.376 -0.675 1.00 0.00 C ATOM 193 CG LEU A 14 34.891 -1.001 -2.157 1.00 0.00 C ATOM 194 CD1 LEU A 14 36.137 -1.522 -2.855 1.00 0.00 C ATOM 195 CD2 LEU A 14 33.636 -1.538 -2.828 1.00 0.00 C ATOM 0 H LEU A 14 35.435 -1.721 1.805 1.00 0.00 H new ATOM 0 HA LEU A 14 36.383 0.090 -0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.486 -2.289 -0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.885 -1.601 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 14 34.888 0.086 -2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 14 36.107 -1.244 -3.909 1.00 0.00 H new ATOM 0 HD12 LEU A 14 37.023 -1.088 -2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 14 36.176 -2.608 -2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.641 -1.263 -3.883 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.611 -2.624 -2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.756 -1.113 -2.346 1.00 0.00 H new ATOM 207 N SER A 15 33.335 0.591 1.001 1.00 0.00 N ATOM 208 CA SER A 15 32.344 1.649 1.198 1.00 0.00 C ATOM 209 C SER A 15 33.074 2.942 1.543 1.00 0.00 C ATOM 210 O SER A 15 32.913 3.964 0.885 1.00 0.00 O ATOM 211 CB SER A 15 31.366 1.272 2.313 1.00 0.00 C ATOM 212 OG SER A 15 30.576 2.383 2.697 1.00 0.00 O ATOM 0 H SER A 15 33.064 -0.324 1.360 1.00 0.00 H new ATOM 0 HA SER A 15 31.767 1.784 0.283 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.720 0.462 1.975 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.919 0.900 3.175 1.00 0.00 H new ATOM 0 HG SER A 15 29.959 2.115 3.409 1.00 0.00 H new ATOM 218 N GLN A 16 33.873 2.870 2.593 1.00 0.00 N ATOM 219 CA GLN A 16 34.654 4.007 3.057 1.00 0.00 C ATOM 220 C GLN A 16 35.120 4.872 1.884 1.00 0.00 C ATOM 221 O GLN A 16 35.156 6.097 1.989 1.00 0.00 O ATOM 222 CB GLN A 16 35.868 3.515 3.851 1.00 0.00 C ATOM 223 CG GLN A 16 36.598 4.615 4.606 1.00 0.00 C ATOM 224 CD GLN A 16 37.028 5.758 3.706 1.00 0.00 C ATOM 225 OE1 GLN A 16 37.705 5.422 2.614 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 36.756 6.925 3.987 1.00 0.00 N flip ATOM 0 H GLN A 16 34.000 2.024 3.148 1.00 0.00 H new ATOM 0 HA GLN A 16 34.019 4.616 3.700 1.00 0.00 H new ATOM 0 HB2 GLN A 16 35.542 2.755 4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 16 36.566 3.033 3.167 1.00 0.00 H new ATOM 0 HG2 GLN A 16 35.950 5.002 5.393 1.00 0.00 H new ATOM 0 HG3 GLN A 16 37.476 4.193 5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 16 36.233 7.136 4.837 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.053 7.681 3.370 1.00 0.00 H new ATOM 235 N MET A 17 35.481 4.234 0.769 1.00 0.00 N ATOM 236 CA MET A 17 35.947 4.964 -0.410 1.00 0.00 C ATOM 237 C MET A 17 34.815 5.152 -1.417 1.00 0.00 C ATOM 238 O MET A 17 34.884 6.005 -2.302 1.00 0.00 O ATOM 239 CB MET A 17 37.115 4.226 -1.075 1.00 0.00 C ATOM 240 CG MET A 17 38.334 4.065 -0.184 1.00 0.00 C ATOM 241 SD MET A 17 39.296 5.585 -0.047 1.00 0.00 S ATOM 242 CE MET A 17 40.359 5.190 1.339 1.00 0.00 C ATOM 0 H MET A 17 35.460 3.220 0.658 1.00 0.00 H new ATOM 0 HA MET A 17 36.289 5.945 -0.081 1.00 0.00 H new ATOM 0 HB2 MET A 17 36.775 3.239 -1.390 1.00 0.00 H new ATOM 0 HB3 MET A 17 37.406 4.766 -1.976 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.015 3.750 0.810 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.968 3.272 -0.581 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.176 5.895 2.150 1.00 0.00 H new ATOM 0 HE2 MET A 17 40.147 4.178 1.683 1.00 0.00 H new ATOM 0 HE3 MET A 17 41.402 5.257 1.028 1.00 0.00 H new ATOM 252 N LEU A 18 33.777 4.341 -1.271 1.00 0.00 N ATOM 253 CA LEU A 18 32.614 4.387 -2.149 1.00 0.00 C ATOM 254 C LEU A 18 31.796 5.662 -1.938 1.00 0.00 C ATOM 255 O LEU A 18 31.654 6.479 -2.849 1.00 0.00 O ATOM 256 CB LEU A 18 31.735 3.161 -1.895 1.00 0.00 C ATOM 257 CG LEU A 18 31.032 2.600 -3.126 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.025 2.389 -4.259 1.00 0.00 C ATOM 259 CD2 LEU A 18 30.318 1.298 -2.789 1.00 0.00 C ATOM 0 H LEU A 18 33.716 3.632 -0.540 1.00 0.00 H new ATOM 0 HA LEU A 18 32.969 4.386 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.352 2.375 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.981 3.422 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 18 30.286 3.324 -3.454 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.505 1.988 -5.129 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.487 3.341 -4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.795 1.686 -3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.822 0.914 -3.680 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.044 0.567 -2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.576 1.481 -2.012 1.00 0.00 H new ATOM 271 N SER A 19 31.248 5.817 -0.735 1.00 0.00 N ATOM 272 CA SER A 19 30.426 6.982 -0.402 1.00 0.00 C ATOM 273 C SER A 19 31.278 8.210 -0.087 1.00 0.00 C ATOM 274 O SER A 19 30.763 9.225 0.382 1.00 0.00 O ATOM 275 CB SER A 19 29.515 6.668 0.785 1.00 0.00 C ATOM 276 OG SER A 19 29.890 7.414 1.929 1.00 0.00 O ATOM 0 H SER A 19 31.358 5.150 0.028 1.00 0.00 H new ATOM 0 HA SER A 19 29.819 7.211 -1.278 1.00 0.00 H new ATOM 0 HB2 SER A 19 28.481 6.894 0.523 1.00 0.00 H new ATOM 0 HB3 SER A 19 29.561 5.603 1.011 1.00 0.00 H new ATOM 0 HG SER A 19 29.953 8.363 1.694 1.00 0.00 H new ATOM 282 N MET A 20 32.573 8.120 -0.356 1.00 0.00 N ATOM 283 CA MET A 20 33.479 9.235 -0.109 1.00 0.00 C ATOM 284 C MET A 20 34.003 9.792 -1.423 1.00 0.00 C ATOM 285 O MET A 20 34.548 10.896 -1.470 1.00 0.00 O ATOM 286 CB MET A 20 34.645 8.795 0.774 1.00 0.00 C ATOM 287 CG MET A 20 34.541 9.286 2.209 1.00 0.00 C ATOM 288 SD MET A 20 34.997 11.022 2.385 1.00 0.00 S ATOM 289 CE MET A 20 34.137 11.444 3.899 1.00 0.00 C ATOM 0 H MET A 20 33.020 7.289 -0.744 1.00 0.00 H new ATOM 0 HA MET A 20 32.925 10.017 0.410 1.00 0.00 H new ATOM 0 HB2 MET A 20 34.699 7.706 0.774 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.576 9.160 0.340 1.00 0.00 H new ATOM 0 HG2 MET A 20 33.520 9.145 2.564 1.00 0.00 H new ATOM 0 HG3 MET A 20 35.186 8.679 2.844 1.00 0.00 H new ATOM 0 HE1 MET A 20 34.321 12.490 4.143 1.00 0.00 H new ATOM 0 HE2 MET A 20 33.067 11.285 3.766 1.00 0.00 H new ATOM 0 HE3 MET A 20 34.499 10.813 4.711 1.00 0.00 H new ATOM 299 N GLY A 21 33.835 9.020 -2.490 1.00 0.00 N ATOM 300 CA GLY A 21 34.296 9.446 -3.792 1.00 0.00 C ATOM 301 C GLY A 21 35.720 9.013 -4.059 1.00 0.00 C ATOM 302 O GLY A 21 36.494 9.750 -4.671 1.00 0.00 O ATOM 0 H GLY A 21 33.386 8.104 -2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.642 9.034 -4.561 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.228 10.532 -3.863 1.00 0.00 H new ATOM 306 N PHE A 22 36.073 7.814 -3.603 1.00 0.00 N ATOM 307 CA PHE A 22 37.403 7.292 -3.797 1.00 0.00 C ATOM 308 C PHE A 22 37.316 5.852 -4.252 1.00 0.00 C ATOM 309 O PHE A 22 36.503 5.076 -3.751 1.00 0.00 O ATOM 310 CB PHE A 22 38.217 7.370 -2.505 1.00 0.00 C ATOM 311 CG PHE A 22 38.311 8.750 -1.920 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.647 9.835 -2.713 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.070 8.958 -0.572 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.741 11.103 -2.170 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.164 10.223 -0.024 1.00 0.00 C ATOM 316 CZ PHE A 22 38.500 11.297 -0.825 1.00 0.00 C ATOM 0 H PHE A 22 35.446 7.190 -3.095 1.00 0.00 H new ATOM 0 HA PHE A 22 37.903 7.894 -4.555 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.771 6.704 -1.767 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.224 7.001 -2.700 1.00 0.00 H new ATOM 0 HD1 PHE A 22 38.837 9.689 -3.766 1.00 0.00 H new ATOM 0 HD2 PHE A 22 37.806 8.122 0.058 1.00 0.00 H new ATOM 0 HE1 PHE A 22 39.003 11.942 -2.798 1.00 0.00 H new ATOM 0 HE2 PHE A 22 37.975 10.372 1.029 1.00 0.00 H new ATOM 0 HZ PHE A 22 38.574 12.287 -0.399 1.00 0.00 H new ATOM 326 N SER A 23 38.147 5.502 -5.202 1.00 0.00 N ATOM 327 CA SER A 23 38.163 4.154 -5.720 1.00 0.00 C ATOM 328 C SER A 23 39.606 3.741 -5.990 1.00 0.00 C ATOM 329 O SER A 23 40.447 3.819 -5.095 1.00 0.00 O ATOM 330 CB SER A 23 37.313 4.060 -6.989 1.00 0.00 C ATOM 331 OG SER A 23 35.941 4.260 -6.700 1.00 0.00 O ATOM 0 H SER A 23 38.823 6.132 -5.634 1.00 0.00 H new ATOM 0 HA SER A 23 37.733 3.473 -4.986 1.00 0.00 H new ATOM 0 HB2 SER A 23 37.648 4.805 -7.711 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.452 3.083 -7.452 1.00 0.00 H new ATOM 0 HG SER A 23 35.420 4.197 -7.527 1.00 0.00 H new ATOM 337 N ASP A 24 39.912 3.338 -7.220 1.00 0.00 N ATOM 338 CA ASP A 24 41.275 2.970 -7.562 1.00 0.00 C ATOM 339 C ASP A 24 41.976 4.170 -8.189 1.00 0.00 C ATOM 340 O ASP A 24 41.573 4.649 -9.248 1.00 0.00 O ATOM 341 CB ASP A 24 41.299 1.781 -8.530 1.00 0.00 C ATOM 342 CG ASP A 24 39.936 1.140 -8.710 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.170 1.083 -7.725 1.00 0.00 O ATOM 344 OD2 ASP A 24 39.635 0.693 -9.837 1.00 0.00 O ATOM 0 H ASP A 24 39.242 3.260 -7.985 1.00 0.00 H new ATOM 0 HA ASP A 24 41.797 2.671 -6.653 1.00 0.00 H new ATOM 0 HB2 ASP A 24 41.669 2.115 -9.499 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.001 1.033 -8.162 1.00 0.00 H new ATOM 349 N GLU A 25 43.021 4.659 -7.531 1.00 0.00 N ATOM 350 CA GLU A 25 43.761 5.813 -8.039 1.00 0.00 C ATOM 351 C GLU A 25 44.888 5.370 -8.960 1.00 0.00 C ATOM 352 O GLU A 25 45.906 6.051 -9.091 1.00 0.00 O ATOM 353 CB GLU A 25 44.328 6.642 -6.886 1.00 0.00 C ATOM 354 CG GLU A 25 44.691 8.062 -7.287 1.00 0.00 C ATOM 355 CD GLU A 25 44.987 8.950 -6.096 1.00 0.00 C ATOM 356 OE1 GLU A 25 44.027 9.460 -5.483 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.180 9.136 -5.777 1.00 0.00 O ATOM 0 H GLU A 25 43.374 4.280 -6.652 1.00 0.00 H new ATOM 0 HA GLU A 25 43.066 6.431 -8.608 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.597 6.676 -6.078 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.215 6.145 -6.493 1.00 0.00 H new ATOM 0 HG2 GLU A 25 45.562 8.038 -7.942 1.00 0.00 H new ATOM 0 HG3 GLU A 25 43.871 8.493 -7.861 1.00 0.00 H new ATOM 364 N GLY A 26 44.701 4.218 -9.586 1.00 0.00 N ATOM 365 CA GLY A 26 45.709 3.683 -10.480 1.00 0.00 C ATOM 366 C GLY A 26 45.802 2.168 -10.405 1.00 0.00 C ATOM 367 O GLY A 26 46.614 1.557 -11.099 1.00 0.00 O ATOM 0 H GLY A 26 43.865 3.641 -9.491 1.00 0.00 H new ATOM 0 HA2 GLY A 26 45.479 3.980 -11.503 1.00 0.00 H new ATOM 0 HA3 GLY A 26 46.678 4.117 -10.233 1.00 0.00 H new ATOM 371 N GLY A 27 44.968 1.557 -9.563 1.00 0.00 N ATOM 372 CA GLY A 27 44.979 0.119 -9.425 1.00 0.00 C ATOM 373 C GLY A 27 45.412 -0.326 -8.044 1.00 0.00 C ATOM 374 O GLY A 27 45.610 -1.518 -7.811 1.00 0.00 O ATOM 0 H GLY A 27 44.287 2.038 -8.976 1.00 0.00 H new ATOM 0 HA2 GLY A 27 43.983 -0.271 -9.633 1.00 0.00 H new ATOM 0 HA3 GLY A 27 45.651 -0.309 -10.169 1.00 0.00 H new ATOM 378 N TRP A 28 45.572 0.625 -7.124 1.00 0.00 N ATOM 379 CA TRP A 28 46.004 0.286 -5.774 1.00 0.00 C ATOM 380 C TRP A 28 44.950 -0.519 -5.023 1.00 0.00 C ATOM 381 O TRP A 28 45.247 -1.599 -4.539 1.00 0.00 O ATOM 382 CB TRP A 28 46.406 1.531 -4.962 1.00 0.00 C ATOM 383 CG TRP A 28 45.288 2.490 -4.677 1.00 0.00 C ATOM 384 CD1 TRP A 28 45.075 3.682 -5.290 1.00 0.00 C ATOM 385 CD2 TRP A 28 44.242 2.358 -3.697 1.00 0.00 C ATOM 386 NE1 TRP A 28 43.965 4.287 -4.764 1.00 0.00 N ATOM 387 CE2 TRP A 28 43.432 3.494 -3.795 1.00 0.00 C ATOM 388 CE3 TRP A 28 43.909 1.390 -2.762 1.00 0.00 C ATOM 389 CZ2 TRP A 28 42.309 3.686 -2.990 1.00 0.00 C ATOM 390 CZ3 TRP A 28 42.798 1.573 -1.964 1.00 0.00 C ATOM 391 CH2 TRP A 28 42.007 2.717 -2.083 1.00 0.00 C ATOM 0 H TRP A 28 45.412 1.619 -7.287 1.00 0.00 H new ATOM 0 HA TRP A 28 46.890 -0.339 -5.888 1.00 0.00 H new ATOM 0 HB2 TRP A 28 46.836 1.205 -4.015 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.190 2.061 -5.502 1.00 0.00 H new ATOM 0 HD1 TRP A 28 45.690 4.093 -6.077 1.00 0.00 H new ATOM 0 HE1 TRP A 28 43.595 5.192 -5.054 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.513 0.501 -2.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 41.700 4.573 -3.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 42.536 0.819 -1.236 1.00 0.00 H new ATOM 0 HH2 TRP A 28 41.143 2.835 -1.446 1.00 0.00 H new ATOM 402 N LEU A 29 43.730 -0.003 -4.908 1.00 0.00 N ATOM 403 CA LEU A 29 42.684 -0.715 -4.173 1.00 0.00 C ATOM 404 C LEU A 29 42.779 -2.216 -4.418 1.00 0.00 C ATOM 405 O LEU A 29 43.184 -2.963 -3.527 1.00 0.00 O ATOM 406 CB LEU A 29 41.300 -0.153 -4.523 1.00 0.00 C ATOM 407 CG LEU A 29 40.126 -1.115 -4.318 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.646 -1.059 -2.875 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.985 -0.780 -5.265 1.00 0.00 C ATOM 0 H LEU A 29 43.442 0.891 -5.306 1.00 0.00 H new ATOM 0 HA LEU A 29 42.834 -0.557 -3.105 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.126 0.738 -3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.309 0.164 -5.566 1.00 0.00 H new ATOM 0 HG LEU A 29 40.468 -2.127 -4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.811 -1.747 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.461 -1.344 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.322 -0.046 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.161 -1.475 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.643 0.238 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 29 39.331 -0.862 -6.295 1.00 0.00 H new ATOM 421 N THR A 30 42.424 -2.659 -5.613 1.00 0.00 N ATOM 422 CA THR A 30 42.501 -4.080 -5.935 1.00 0.00 C ATOM 423 C THR A 30 43.747 -4.708 -5.299 1.00 0.00 C ATOM 424 O THR A 30 43.749 -5.887 -4.947 1.00 0.00 O ATOM 425 CB THR A 30 42.529 -4.281 -7.449 1.00 0.00 C ATOM 426 OG1 THR A 30 43.044 -5.560 -7.775 1.00 0.00 O ATOM 427 CG2 THR A 30 43.365 -3.250 -8.176 1.00 0.00 C ATOM 0 H THR A 30 42.083 -2.066 -6.370 1.00 0.00 H new ATOM 0 HA THR A 30 41.616 -4.572 -5.531 1.00 0.00 H new ATOM 0 HB THR A 30 41.493 -4.177 -7.773 1.00 0.00 H new ATOM 0 HG1 THR A 30 43.053 -5.671 -8.749 1.00 0.00 H new ATOM 0 HG21 THR A 30 43.341 -3.452 -9.247 1.00 0.00 H new ATOM 0 HG22 THR A 30 42.963 -2.255 -7.985 1.00 0.00 H new ATOM 0 HG23 THR A 30 44.394 -3.299 -7.820 1.00 0.00 H new ATOM 435 N ARG A 31 44.802 -3.904 -5.157 1.00 0.00 N ATOM 436 CA ARG A 31 46.059 -4.365 -4.562 1.00 0.00 C ATOM 437 C ARG A 31 46.147 -4.014 -3.073 1.00 0.00 C ATOM 438 O ARG A 31 46.192 -4.896 -2.214 1.00 0.00 O ATOM 439 CB ARG A 31 47.251 -3.760 -5.311 1.00 0.00 C ATOM 440 CG ARG A 31 47.037 -3.662 -6.812 1.00 0.00 C ATOM 441 CD ARG A 31 47.904 -2.579 -7.435 1.00 0.00 C ATOM 442 NE ARG A 31 49.325 -2.928 -7.419 1.00 0.00 N ATOM 443 CZ ARG A 31 50.232 -2.366 -6.617 1.00 0.00 C ATOM 444 NH1 ARG A 31 49.878 -1.443 -5.728 1.00 0.00 N ATOM 445 NH2 ARG A 31 51.502 -2.735 -6.702 1.00 0.00 N ATOM 0 H ARG A 31 44.811 -2.926 -5.447 1.00 0.00 H new ATOM 0 HA ARG A 31 46.085 -5.451 -4.651 1.00 0.00 H new ATOM 0 HB2 ARG A 31 47.452 -2.765 -4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 31 48.137 -4.365 -5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 31 47.265 -4.622 -7.275 1.00 0.00 H new ATOM 0 HG3 ARG A 31 45.988 -3.450 -7.017 1.00 0.00 H new ATOM 0 HD2 ARG A 31 47.586 -2.408 -8.463 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.756 -1.643 -6.896 1.00 0.00 H new ATOM 0 HE ARG A 31 49.644 -3.650 -8.065 1.00 0.00 H new ATOM 0 HH11 ARG A 31 48.902 -1.156 -5.652 1.00 0.00 H new ATOM 0 HH12 ARG A 31 50.582 -1.022 -5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 31 51.783 -3.445 -7.378 1.00 0.00 H new ATOM 0 HH22 ARG A 31 52.199 -2.309 -6.091 1.00 0.00 H new ATOM 459 N LEU A 32 46.177 -2.715 -2.783 1.00 0.00 N ATOM 460 CA LEU A 32 46.266 -2.206 -1.421 1.00 0.00 C ATOM 461 C LEU A 32 45.440 -3.039 -0.435 1.00 0.00 C ATOM 462 O LEU A 32 45.995 -3.783 0.374 1.00 0.00 O ATOM 463 CB LEU A 32 45.784 -0.759 -1.432 1.00 0.00 C ATOM 464 CG LEU A 32 46.308 0.149 -0.329 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.526 -0.073 0.947 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.792 -0.067 -0.117 1.00 0.00 C ATOM 0 H LEU A 32 46.140 -1.983 -3.493 1.00 0.00 H new ATOM 0 HA LEU A 32 47.301 -2.269 -1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.055 -0.318 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.695 -0.764 -1.379 1.00 0.00 H new ATOM 0 HG LEU A 32 46.169 1.187 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.911 0.583 1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.473 0.150 0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 32 45.630 -1.112 1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 32 48.146 0.592 0.676 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.972 -1.104 0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.328 0.155 -1.040 1.00 0.00 H new ATOM 478 N LEU A 33 44.118 -2.900 -0.499 1.00 0.00 N ATOM 479 CA LEU A 33 43.221 -3.629 0.395 1.00 0.00 C ATOM 480 C LEU A 33 43.502 -5.128 0.366 1.00 0.00 C ATOM 481 O LEU A 33 43.968 -5.705 1.349 1.00 0.00 O ATOM 482 CB LEU A 33 41.766 -3.361 0.003 1.00 0.00 C ATOM 483 CG LEU A 33 41.054 -2.312 0.857 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.803 -0.991 0.811 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.617 -2.128 0.392 1.00 0.00 C ATOM 0 H LEU A 33 43.643 -2.288 -1.162 1.00 0.00 H new ATOM 0 HA LEU A 33 43.396 -3.275 1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.738 -3.041 -1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.210 -4.297 0.064 1.00 0.00 H new ATOM 0 HG LEU A 33 41.037 -2.663 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.282 -0.256 1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.814 -1.132 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.851 -0.636 -0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.127 -1.377 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.610 -1.800 -0.648 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.083 -3.074 0.478 1.00 0.00 H new ATOM 497 N GLN A 34 43.212 -5.748 -0.768 1.00 0.00 N ATOM 498 CA GLN A 34 43.421 -7.180 -0.949 1.00 0.00 C ATOM 499 C GLN A 34 44.660 -7.669 -0.201 1.00 0.00 C ATOM 500 O GLN A 34 44.702 -8.804 0.273 1.00 0.00 O ATOM 501 CB GLN A 34 43.565 -7.479 -2.435 1.00 0.00 C ATOM 502 CG GLN A 34 42.373 -8.210 -3.031 1.00 0.00 C ATOM 503 CD GLN A 34 41.221 -7.278 -3.353 1.00 0.00 C ATOM 504 OE1 GLN A 34 40.697 -6.610 -2.331 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 40.805 -7.160 -4.505 1.00 0.00 N flip ATOM 0 H GLN A 34 42.827 -5.277 -1.586 1.00 0.00 H new ATOM 0 HA GLN A 34 42.559 -7.706 -0.539 1.00 0.00 H new ATOM 0 HB2 GLN A 34 43.711 -6.542 -2.972 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.462 -8.078 -2.590 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.684 -8.725 -3.940 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.033 -8.974 -2.332 1.00 0.00 H new ATOM 0 HE21 GLN A 34 41.237 -7.692 -5.260 1.00 0.00 H new ATOM 0 HE22 GLN A 34 40.028 -6.530 -4.705 1.00 0.00 H new ATOM 514 N THR A 35 45.663 -6.804 -0.094 1.00 0.00 N ATOM 515 CA THR A 35 46.899 -7.150 0.603 1.00 0.00 C ATOM 516 C THR A 35 46.752 -6.899 2.098 1.00 0.00 C ATOM 517 O THR A 35 46.841 -7.821 2.909 1.00 0.00 O ATOM 518 CB THR A 35 48.072 -6.340 0.047 1.00 0.00 C ATOM 519 OG1 THR A 35 48.381 -6.747 -1.274 1.00 0.00 O ATOM 520 CG2 THR A 35 49.332 -6.470 0.875 1.00 0.00 C ATOM 0 H THR A 35 45.646 -5.860 -0.480 1.00 0.00 H new ATOM 0 HA THR A 35 47.099 -8.209 0.443 1.00 0.00 H new ATOM 0 HB THR A 35 47.745 -5.301 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.789 -6.287 -1.905 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.125 -5.872 0.427 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.140 -6.117 1.888 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.640 -7.515 0.907 1.00 0.00 H new ATOM 528 N LYS A 36 46.529 -5.640 2.451 1.00 0.00 N ATOM 529 CA LYS A 36 46.366 -5.234 3.847 1.00 0.00 C ATOM 530 C LYS A 36 45.033 -5.710 4.442 1.00 0.00 C ATOM 531 O LYS A 36 44.385 -4.973 5.184 1.00 0.00 O ATOM 532 CB LYS A 36 46.474 -3.711 3.961 1.00 0.00 C ATOM 533 CG LYS A 36 47.868 -3.181 3.670 1.00 0.00 C ATOM 534 CD LYS A 36 48.036 -2.839 2.198 1.00 0.00 C ATOM 535 CE LYS A 36 49.402 -2.234 1.919 1.00 0.00 C ATOM 536 NZ LYS A 36 49.617 -0.970 2.678 1.00 0.00 N ATOM 0 H LYS A 36 46.456 -4.872 1.784 1.00 0.00 H new ATOM 0 HA LYS A 36 47.164 -5.707 4.419 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.767 -3.251 3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 36 46.181 -3.408 4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 36 48.055 -2.294 4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 36 48.610 -3.926 3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.906 -3.739 1.597 1.00 0.00 H new ATOM 0 HD3 LYS A 36 47.258 -2.138 1.895 1.00 0.00 H new ATOM 0 HE2 LYS A 36 50.178 -2.952 2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.500 -2.037 0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.573 -0.970 3.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 49.515 -0.158 2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 48.913 -0.899 3.440 1.00 0.00 H new ATOM 550 N ASN A 37 44.621 -6.936 4.106 1.00 0.00 N ATOM 551 CA ASN A 37 43.367 -7.500 4.601 1.00 0.00 C ATOM 552 C ASN A 37 42.212 -6.526 4.405 1.00 0.00 C ATOM 553 O ASN A 37 41.423 -6.287 5.320 1.00 0.00 O ATOM 554 CB ASN A 37 43.486 -7.895 6.077 1.00 0.00 C ATOM 555 CG ASN A 37 44.064 -6.790 6.939 1.00 0.00 C ATOM 556 OD1 ASN A 37 45.262 -6.509 6.887 1.00 0.00 O ATOM 557 ND2 ASN A 37 43.215 -6.157 7.741 1.00 0.00 N ATOM 0 H ASN A 37 45.143 -7.558 3.489 1.00 0.00 H new ATOM 0 HA ASN A 37 43.159 -8.399 4.020 1.00 0.00 H new ATOM 0 HB2 ASN A 37 42.501 -8.166 6.456 1.00 0.00 H new ATOM 0 HB3 ASN A 37 44.115 -8.781 6.161 1.00 0.00 H new ATOM 0 HD21 ASN A 37 43.548 -5.406 8.345 1.00 0.00 H new ATOM 0 HD22 ASN A 37 42.230 -6.422 7.752 1.00 0.00 H new ATOM 564 N TYR A 38 42.118 -5.968 3.201 1.00 0.00 N ATOM 565 CA TYR A 38 41.058 -5.024 2.882 1.00 0.00 C ATOM 566 C TYR A 38 41.010 -3.912 3.921 1.00 0.00 C ATOM 567 O TYR A 38 40.068 -3.828 4.709 1.00 0.00 O ATOM 568 CB TYR A 38 39.707 -5.742 2.833 1.00 0.00 C ATOM 569 CG TYR A 38 39.594 -6.780 1.734 1.00 0.00 C ATOM 570 CD1 TYR A 38 40.560 -7.765 1.567 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.508 -6.774 0.870 1.00 0.00 C ATOM 572 CE1 TYR A 38 40.445 -8.713 0.568 1.00 0.00 C ATOM 573 CE2 TYR A 38 38.385 -7.719 -0.131 1.00 0.00 C ATOM 574 CZ TYR A 38 39.357 -8.687 -0.278 1.00 0.00 C ATOM 575 OH TYR A 38 39.239 -9.632 -1.273 1.00 0.00 O ATOM 0 H TYR A 38 42.763 -6.155 2.433 1.00 0.00 H new ATOM 0 HA TYR A 38 41.266 -4.588 1.905 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.530 -6.226 3.794 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.919 -5.001 2.700 1.00 0.00 H new ATOM 0 HD1 TYR A 38 41.414 -7.790 2.228 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.745 -6.017 0.982 1.00 0.00 H new ATOM 0 HE1 TYR A 38 41.205 -9.471 0.451 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.533 -7.700 -0.794 1.00 0.00 H new ATOM 0 HH TYR A 38 38.415 -9.473 -1.779 1.00 0.00 H new ATOM 585 N ASP A 39 42.036 -3.068 3.932 1.00 0.00 N ATOM 586 CA ASP A 39 42.102 -1.972 4.898 1.00 0.00 C ATOM 587 C ASP A 39 42.374 -0.635 4.224 1.00 0.00 C ATOM 588 O ASP A 39 43.226 -0.531 3.340 1.00 0.00 O ATOM 589 CB ASP A 39 43.166 -2.265 5.965 1.00 0.00 C ATOM 590 CG ASP A 39 44.534 -1.713 5.610 1.00 0.00 C ATOM 591 OD1 ASP A 39 44.895 -1.739 4.415 1.00 0.00 O ATOM 592 OD2 ASP A 39 45.245 -1.255 6.529 1.00 0.00 O ATOM 0 H ASP A 39 42.827 -3.118 3.290 1.00 0.00 H new ATOM 0 HA ASP A 39 41.127 -1.899 5.380 1.00 0.00 H new ATOM 0 HB2 ASP A 39 42.845 -1.840 6.916 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.242 -3.343 6.107 1.00 0.00 H new ATOM 597 N ILE A 40 41.639 0.390 4.649 1.00 0.00 N ATOM 598 CA ILE A 40 41.796 1.715 4.092 1.00 0.00 C ATOM 599 C ILE A 40 42.857 2.477 4.857 1.00 0.00 C ATOM 600 O ILE A 40 43.374 3.489 4.387 1.00 0.00 O ATOM 601 CB ILE A 40 40.476 2.515 4.119 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.940 2.626 5.552 1.00 0.00 C ATOM 603 CG2 ILE A 40 39.448 1.871 3.199 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.936 1.552 5.922 1.00 0.00 C ATOM 0 H ILE A 40 40.930 0.320 5.379 1.00 0.00 H new ATOM 0 HA ILE A 40 42.097 1.594 3.051 1.00 0.00 H new ATOM 0 HB ILE A 40 40.673 3.524 3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.779 2.579 6.247 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.474 3.603 5.680 1.00 0.00 H new ATOM 0 HG21 ILE A 40 38.523 2.446 3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.832 1.854 2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 40 39.252 0.851 3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.606 1.701 6.950 1.00 0.00 H new ATOM 0 HD12 ILE A 40 38.077 1.611 5.253 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.402 0.571 5.829 1.00 0.00 H new ATOM 616 N GLY A 41 43.186 1.976 6.041 1.00 0.00 N ATOM 617 CA GLY A 41 44.191 2.624 6.842 1.00 0.00 C ATOM 618 C GLY A 41 45.388 3.001 6.007 1.00 0.00 C ATOM 619 O GLY A 41 46.016 4.038 6.216 1.00 0.00 O ATOM 0 H GLY A 41 42.775 1.139 6.453 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.771 3.517 7.306 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.501 1.961 7.649 1.00 0.00 H new ATOM 623 N ALA A 42 45.674 2.151 5.038 1.00 0.00 N ATOM 624 CA ALA A 42 46.775 2.369 4.118 1.00 0.00 C ATOM 625 C ALA A 42 46.254 2.929 2.809 1.00 0.00 C ATOM 626 O ALA A 42 46.950 3.666 2.112 1.00 0.00 O ATOM 627 CB ALA A 42 47.544 1.078 3.885 1.00 0.00 C ATOM 0 H ALA A 42 45.151 1.292 4.867 1.00 0.00 H new ATOM 0 HA ALA A 42 47.461 3.093 4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.365 1.263 3.192 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.943 0.716 4.833 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.876 0.328 3.463 1.00 0.00 H new ATOM 633 N ALA A 43 45.021 2.571 2.486 1.00 0.00 N ATOM 634 CA ALA A 43 44.390 3.036 1.258 1.00 0.00 C ATOM 635 C ALA A 43 44.322 4.555 1.227 1.00 0.00 C ATOM 636 O ALA A 43 44.249 5.164 0.160 1.00 0.00 O ATOM 637 CB ALA A 43 42.998 2.447 1.128 1.00 0.00 C ATOM 0 H ALA A 43 44.436 1.960 3.056 1.00 0.00 H new ATOM 0 HA ALA A 43 44.995 2.703 0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 43 42.537 2.802 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 43 43.064 1.359 1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 43 42.391 2.756 1.979 1.00 0.00 H new ATOM 643 N LEU A 44 44.349 5.164 2.404 1.00 0.00 N ATOM 644 CA LEU A 44 44.297 6.612 2.508 1.00 0.00 C ATOM 645 C LEU A 44 45.591 7.224 1.994 1.00 0.00 C ATOM 646 O LEU A 44 45.581 8.064 1.095 1.00 0.00 O ATOM 647 CB LEU A 44 44.047 7.029 3.957 1.00 0.00 C ATOM 648 CG LEU A 44 42.593 7.373 4.281 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.808 6.112 4.614 1.00 0.00 C ATOM 650 CD2 LEU A 44 42.522 8.370 5.429 1.00 0.00 C ATOM 0 H LEU A 44 44.407 4.677 3.298 1.00 0.00 H new ATOM 0 HA LEU A 44 43.474 6.978 1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 44 44.370 6.222 4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 44 44.670 7.894 4.185 1.00 0.00 H new ATOM 0 HG LEU A 44 42.144 7.834 3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.775 6.376 4.842 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.829 5.434 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 44 42.256 5.622 5.478 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.479 8.603 5.645 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.989 7.939 6.315 1.00 0.00 H new ATOM 0 HD23 LEU A 44 43.047 9.284 5.151 1.00 0.00 H new ATOM 662 N ASP A 45 46.707 6.792 2.570 1.00 0.00 N ATOM 663 CA ASP A 45 48.013 7.296 2.163 1.00 0.00 C ATOM 664 C ASP A 45 48.223 7.109 0.660 1.00 0.00 C ATOM 665 O ASP A 45 49.018 7.815 0.041 1.00 0.00 O ATOM 666 CB ASP A 45 49.122 6.580 2.938 1.00 0.00 C ATOM 667 CG ASP A 45 50.504 6.919 2.414 1.00 0.00 C ATOM 668 OD1 ASP A 45 51.044 7.975 2.805 1.00 0.00 O ATOM 669 OD2 ASP A 45 51.046 6.130 1.612 1.00 0.00 O ATOM 0 H ASP A 45 46.734 6.097 3.317 1.00 0.00 H new ATOM 0 HA ASP A 45 48.052 8.362 2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 45 49.059 6.852 3.992 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.967 5.503 2.877 1.00 0.00 H new ATOM 674 N THR A 46 47.512 6.142 0.085 1.00 0.00 N ATOM 675 CA THR A 46 47.630 5.849 -1.339 1.00 0.00 C ATOM 676 C THR A 46 46.908 6.893 -2.180 1.00 0.00 C ATOM 677 O THR A 46 47.534 7.608 -2.962 1.00 0.00 O ATOM 678 CB THR A 46 47.089 4.451 -1.652 1.00 0.00 C ATOM 679 OG1 THR A 46 45.684 4.404 -1.485 1.00 0.00 O ATOM 680 CG2 THR A 46 47.694 3.370 -0.781 1.00 0.00 C ATOM 0 H THR A 46 46.849 5.549 0.584 1.00 0.00 H new ATOM 0 HA THR A 46 48.689 5.880 -1.595 1.00 0.00 H new ATOM 0 HB THR A 46 47.366 4.259 -2.689 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.434 4.896 -0.675 1.00 0.00 H new ATOM 0 HG21 THR A 46 47.269 2.404 -1.053 1.00 0.00 H new ATOM 0 HG22 THR A 46 48.774 3.346 -0.928 1.00 0.00 H new ATOM 0 HG23 THR A 46 47.475 3.581 0.266 1.00 0.00 H new ATOM 688 N ILE A 47 45.590 6.969 -2.034 1.00 0.00 N ATOM 689 CA ILE A 47 44.806 7.919 -2.804 1.00 0.00 C ATOM 690 C ILE A 47 45.215 9.357 -2.481 1.00 0.00 C ATOM 691 O ILE A 47 46.250 9.826 -2.954 1.00 0.00 O ATOM 692 CB ILE A 47 43.295 7.738 -2.549 1.00 0.00 C ATOM 693 CG1 ILE A 47 43.036 7.427 -1.073 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.738 6.631 -3.428 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.801 8.106 -0.522 1.00 0.00 C ATOM 0 H ILE A 47 45.048 6.388 -1.394 1.00 0.00 H new ATOM 0 HA ILE A 47 45.006 7.723 -3.857 1.00 0.00 H new ATOM 0 HB ILE A 47 42.788 8.669 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.934 6.349 -0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.902 7.735 -0.487 1.00 0.00 H new ATOM 0 HG21 ILE A 47 41.671 6.516 -3.236 1.00 0.00 H new ATOM 0 HG22 ILE A 47 42.893 6.886 -4.476 1.00 0.00 H new ATOM 0 HG23 ILE A 47 43.250 5.695 -3.203 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.678 7.842 0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 47 41.908 9.187 -0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.925 7.779 -1.083 1.00 0.00 H new ATOM 707 N GLN A 48 44.405 10.065 -1.700 1.00 0.00 N ATOM 708 CA GLN A 48 44.711 11.450 -1.364 1.00 0.00 C ATOM 709 C GLN A 48 44.684 11.686 0.143 1.00 0.00 C ATOM 710 O GLN A 48 44.200 12.718 0.610 1.00 0.00 O ATOM 711 CB GLN A 48 43.718 12.387 -2.053 1.00 0.00 C ATOM 712 CG GLN A 48 43.032 11.764 -3.262 1.00 0.00 C ATOM 713 CD GLN A 48 41.916 10.813 -2.878 1.00 0.00 C ATOM 714 OE1 GLN A 48 41.482 10.774 -1.726 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.445 10.034 -3.848 1.00 0.00 N ATOM 0 H GLN A 48 43.541 9.707 -1.292 1.00 0.00 H new ATOM 0 HA GLN A 48 45.721 11.660 -1.717 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.959 12.693 -1.332 1.00 0.00 H new ATOM 0 HB3 GLN A 48 44.241 13.290 -2.368 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.628 12.556 -3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.771 11.228 -3.857 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.834 10.099 -4.789 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.695 9.371 -3.651 1.00 0.00 H new ATOM 724 N TYR A 49 45.208 10.731 0.900 1.00 0.00 N ATOM 725 CA TYR A 49 45.243 10.849 2.353 1.00 0.00 C ATOM 726 C TYR A 49 46.617 10.469 2.896 1.00 0.00 C ATOM 727 O TYR A 49 46.742 9.558 3.715 1.00 0.00 O ATOM 728 CB TYR A 49 44.160 9.976 2.987 1.00 0.00 C ATOM 729 CG TYR A 49 42.816 10.662 3.088 1.00 0.00 C ATOM 730 CD1 TYR A 49 42.597 11.665 4.021 1.00 0.00 C ATOM 731 CD2 TYR A 49 41.768 10.304 2.249 1.00 0.00 C ATOM 732 CE1 TYR A 49 41.371 12.295 4.118 1.00 0.00 C ATOM 733 CE2 TYR A 49 40.538 10.929 2.339 1.00 0.00 C ATOM 734 CZ TYR A 49 40.344 11.923 3.275 1.00 0.00 C ATOM 735 OH TYR A 49 39.121 12.548 3.368 1.00 0.00 O ATOM 0 H TYR A 49 45.613 9.869 0.535 1.00 0.00 H new ATOM 0 HA TYR A 49 45.049 11.889 2.614 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.050 9.064 2.401 1.00 0.00 H new ATOM 0 HB3 TYR A 49 44.483 9.677 3.984 1.00 0.00 H new ATOM 0 HD1 TYR A 49 43.398 11.958 4.683 1.00 0.00 H new ATOM 0 HD2 TYR A 49 41.916 9.526 1.515 1.00 0.00 H new ATOM 0 HE1 TYR A 49 41.217 13.074 4.850 1.00 0.00 H new ATOM 0 HE2 TYR A 49 39.733 10.640 1.679 1.00 0.00 H new ATOM 0 HH TYR A 49 38.509 12.170 2.703 1.00 0.00 H new