USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: X 34 GLN : amide:sc= 0.53 X(o=0.61,f=0.6) USER MOD Set 1.2: X 38 TYR OH : rot 180:sc= 0.0752 USER MOD Single : X 13 SER OG : rot -149:sc= 0.592 USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 16 GLN : amide:sc= -2.03 K(o=-2,f=-7.9!) USER MOD Single : X 17 MET CE :methyl -174:sc= -2.03 (180deg=-2.05) USER MOD Single : X 19 SER OG : rot -86:sc= 1.22 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 180:sc= -0.119 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0.0141 USER MOD Single : X 35 THR OG1 : rot 81:sc= 0.532 USER MOD Single : X 36 LYS NZ :NH3+ 165:sc= -0.0985 (180deg=-0.416) USER MOD Single : X 37 ASN : amide:sc= -0.525 K(o=-0.53,f=-1) USER MOD Single : X 46 THR OG1 : rot 104:sc= 2.23 USER MOD Single : X 48 GLN : amide:sc= -3.21! C(o=-3.2!,f=-1.7!) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.463 6.995 -1.572 1.00 0.00 N ATOM 65 CA ALA X 6 30.276 8.064 -0.596 1.00 0.00 C ATOM 66 C ALA X 6 29.308 7.597 0.474 1.00 0.00 C ATOM 67 O ALA X 6 28.513 8.370 1.010 1.00 0.00 O ATOM 68 CB ALA X 6 29.760 9.334 -1.255 1.00 0.00 C ATOM 0 HA ALA X 6 31.241 8.297 -0.146 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.632 10.110 -0.500 1.00 0.00 H new ATOM 0 HB2 ALA X 6 30.476 9.672 -2.004 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.802 9.132 -1.734 1.00 0.00 H new ATOM 74 N ASP X 7 29.407 6.318 0.793 1.00 0.00 N ATOM 75 CA ASP X 7 28.580 5.703 1.816 1.00 0.00 C ATOM 76 C ASP X 7 29.338 5.740 3.128 1.00 0.00 C ATOM 77 O ASP X 7 30.550 5.621 3.108 1.00 0.00 O ATOM 78 CB ASP X 7 28.285 4.251 1.421 1.00 0.00 C ATOM 79 CG ASP X 7 27.428 3.526 2.430 1.00 0.00 C ATOM 80 OD1 ASP X 7 26.216 3.808 2.491 1.00 0.00 O ATOM 81 OD2 ASP X 7 27.969 2.685 3.168 1.00 0.00 O ATOM 0 H ASP X 7 30.064 5.676 0.349 1.00 0.00 H new ATOM 0 HA ASP X 7 27.637 6.239 1.920 1.00 0.00 H new ATOM 0 HB2 ASP X 7 27.785 4.239 0.453 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.226 3.715 1.301 1.00 0.00 H new ATOM 86 N PRO X 8 28.656 5.929 4.276 1.00 0.00 N ATOM 87 CA PRO X 8 29.303 6.004 5.603 1.00 0.00 C ATOM 88 C PRO X 8 30.411 4.960 5.820 1.00 0.00 C ATOM 89 O PRO X 8 31.302 5.148 6.649 1.00 0.00 O ATOM 90 CB PRO X 8 28.140 5.738 6.556 1.00 0.00 C ATOM 91 CG PRO X 8 26.943 6.285 5.853 1.00 0.00 C ATOM 92 CD PRO X 8 27.197 6.121 4.374 1.00 0.00 C ATOM 0 HA PRO X 8 29.809 6.959 5.743 1.00 0.00 H new ATOM 0 HB2 PRO X 8 28.029 4.673 6.757 1.00 0.00 H new ATOM 0 HB3 PRO X 8 28.294 6.230 7.516 1.00 0.00 H new ATOM 0 HG2 PRO X 8 26.041 5.752 6.152 1.00 0.00 H new ATOM 0 HG3 PRO X 8 26.791 7.334 6.106 1.00 0.00 H new ATOM 0 HD2 PRO X 8 26.655 5.266 3.969 1.00 0.00 H new ATOM 0 HD3 PRO X 8 26.872 6.998 3.815 1.00 0.00 H new ATOM 100 N ARG X 9 30.340 3.865 5.075 1.00 0.00 N ATOM 101 CA ARG X 9 31.315 2.789 5.176 1.00 0.00 C ATOM 102 C ARG X 9 32.525 3.014 4.261 1.00 0.00 C ATOM 103 O ARG X 9 33.664 2.773 4.658 1.00 0.00 O ATOM 104 CB ARG X 9 30.630 1.473 4.825 1.00 0.00 C ATOM 105 CG ARG X 9 29.408 1.200 5.686 1.00 0.00 C ATOM 106 CD ARG X 9 28.537 0.099 5.103 1.00 0.00 C ATOM 107 NE ARG X 9 27.316 -0.100 5.883 1.00 0.00 N ATOM 108 CZ ARG X 9 26.304 0.769 5.927 1.00 0.00 C ATOM 109 NH1 ARG X 9 26.310 1.851 5.158 1.00 0.00 N ATOM 110 NH2 ARG X 9 25.277 0.547 6.732 1.00 0.00 N ATOM 0 H ARG X 9 29.607 3.698 4.386 1.00 0.00 H new ATOM 0 HA ARG X 9 31.692 2.763 6.199 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.334 1.491 3.776 1.00 0.00 H new ATOM 0 HB3 ARG X 9 31.341 0.655 4.941 1.00 0.00 H new ATOM 0 HG2 ARG X 9 29.727 0.917 6.689 1.00 0.00 H new ATOM 0 HG3 ARG X 9 28.821 2.113 5.783 1.00 0.00 H new ATOM 0 HD2 ARG X 9 28.275 0.349 4.075 1.00 0.00 H new ATOM 0 HD3 ARG X 9 29.103 -0.832 5.070 1.00 0.00 H new ATOM 0 HE ARG X 9 27.232 -0.958 6.428 1.00 0.00 H new ATOM 0 HH11 ARG X 9 27.092 2.024 4.527 1.00 0.00 H new ATOM 0 HH12 ARG X 9 25.532 2.510 5.198 1.00 0.00 H new ATOM 0 HH21 ARG X 9 25.259 -0.288 7.318 1.00 0.00 H new ATOM 0 HH22 ARG X 9 24.503 1.211 6.766 1.00 0.00 H new ATOM 124 N LEU X 10 32.278 3.390 3.008 1.00 0.00 N ATOM 125 CA LEU X 10 33.344 3.536 2.032 1.00 0.00 C ATOM 126 C LEU X 10 33.769 4.986 1.853 1.00 0.00 C ATOM 127 O LEU X 10 34.822 5.253 1.299 1.00 0.00 O ATOM 128 CB LEU X 10 32.926 2.929 0.695 1.00 0.00 C ATOM 129 CG LEU X 10 32.828 1.401 0.701 1.00 0.00 C ATOM 130 CD1 LEU X 10 32.369 0.882 -0.646 1.00 0.00 C ATOM 131 CD2 LEU X 10 34.167 0.784 1.070 1.00 0.00 C ATOM 0 H LEU X 10 31.346 3.598 2.649 1.00 0.00 H new ATOM 0 HA LEU X 10 34.210 2.995 2.414 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.959 3.342 0.408 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.642 3.233 -0.069 1.00 0.00 H new ATOM 0 HG LEU X 10 32.089 1.114 1.449 1.00 0.00 H new ATOM 0 HD11 LEU X 10 32.308 -0.206 -0.615 1.00 0.00 H new ATOM 0 HD12 LEU X 10 31.387 1.294 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU X 10 33.081 1.184 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU X 10 34.079 -0.302 1.070 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.920 1.088 0.343 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.463 1.124 2.063 1.00 0.00 H new ATOM 143 N ILE X 11 32.998 5.918 2.383 1.00 0.00 N ATOM 144 CA ILE X 11 33.379 7.323 2.329 1.00 0.00 C ATOM 145 C ILE X 11 34.587 7.551 3.235 1.00 0.00 C ATOM 146 O ILE X 11 35.408 8.436 3.002 1.00 0.00 O ATOM 147 CB ILE X 11 32.208 8.253 2.743 1.00 0.00 C ATOM 148 CG1 ILE X 11 32.518 9.710 2.400 1.00 0.00 C ATOM 149 CG2 ILE X 11 31.897 8.124 4.228 1.00 0.00 C ATOM 150 CD1 ILE X 11 31.407 10.667 2.783 1.00 0.00 C ATOM 0 H ILE X 11 32.111 5.733 2.852 1.00 0.00 H new ATOM 0 HA ILE X 11 33.637 7.571 1.299 1.00 0.00 H new ATOM 0 HB ILE X 11 31.330 7.939 2.179 1.00 0.00 H new ATOM 0 HG12 ILE X 11 33.435 10.008 2.908 1.00 0.00 H new ATOM 0 HG13 ILE X 11 32.705 9.792 1.329 1.00 0.00 H new ATOM 0 HG21 ILE X 11 31.072 8.788 4.486 1.00 0.00 H new ATOM 0 HG22 ILE X 11 31.618 7.095 4.453 1.00 0.00 H new ATOM 0 HG23 ILE X 11 32.778 8.397 4.809 1.00 0.00 H new ATOM 0 HD11 ILE X 11 31.693 11.683 2.512 1.00 0.00 H new ATOM 0 HD12 ILE X 11 30.493 10.394 2.255 1.00 0.00 H new ATOM 0 HD13 ILE X 11 31.235 10.613 3.858 1.00 0.00 H new ATOM 162 N GLU X 12 34.715 6.691 4.232 1.00 0.00 N ATOM 163 CA GLU X 12 35.855 6.732 5.131 1.00 0.00 C ATOM 164 C GLU X 12 36.941 5.738 4.712 1.00 0.00 C ATOM 165 O GLU X 12 38.125 5.981 4.936 1.00 0.00 O ATOM 166 CB GLU X 12 35.405 6.468 6.570 1.00 0.00 C ATOM 167 CG GLU X 12 34.353 7.454 7.047 1.00 0.00 C ATOM 168 CD GLU X 12 34.085 7.361 8.529 1.00 0.00 C ATOM 169 OE1 GLU X 12 34.728 6.534 9.202 1.00 0.00 O ATOM 170 OE2 GLU X 12 33.233 8.126 9.021 1.00 0.00 O ATOM 0 H GLU X 12 34.041 5.954 4.439 1.00 0.00 H new ATOM 0 HA GLU X 12 36.289 7.730 5.075 1.00 0.00 H new ATOM 0 HB2 GLU X 12 35.007 5.456 6.642 1.00 0.00 H new ATOM 0 HB3 GLU X 12 36.270 6.518 7.231 1.00 0.00 H new ATOM 0 HG2 GLU X 12 34.676 8.467 6.805 1.00 0.00 H new ATOM 0 HG3 GLU X 12 33.425 7.277 6.504 1.00 0.00 H new ATOM 177 N SER X 13 36.532 4.562 4.241 1.00 0.00 N ATOM 178 CA SER X 13 37.487 3.489 3.959 1.00 0.00 C ATOM 179 C SER X 13 37.922 3.427 2.486 1.00 0.00 C ATOM 180 O SER X 13 39.052 3.055 2.192 1.00 0.00 O ATOM 181 CB SER X 13 36.900 2.140 4.383 1.00 0.00 C ATOM 182 OG SER X 13 36.523 2.150 5.753 1.00 0.00 O ATOM 0 H SER X 13 35.558 4.328 4.048 1.00 0.00 H new ATOM 0 HA SER X 13 38.382 3.713 4.540 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.032 1.909 3.766 1.00 0.00 H new ATOM 0 HB3 SER X 13 37.633 1.352 4.211 1.00 0.00 H new ATOM 0 HG SER X 13 36.618 1.248 6.125 1.00 0.00 H new ATOM 188 N LEU X 14 37.040 3.772 1.557 1.00 0.00 N ATOM 189 CA LEU X 14 37.382 3.720 0.144 1.00 0.00 C ATOM 190 C LEU X 14 37.835 5.089 -0.297 1.00 0.00 C ATOM 191 O LEU X 14 38.859 5.247 -0.960 1.00 0.00 O ATOM 192 CB LEU X 14 36.168 3.241 -0.673 1.00 0.00 C ATOM 193 CG LEU X 14 36.413 2.950 -2.158 1.00 0.00 C ATOM 194 CD1 LEU X 14 35.448 1.884 -2.648 1.00 0.00 C ATOM 195 CD2 LEU X 14 36.246 4.208 -2.994 1.00 0.00 C ATOM 0 H LEU X 14 36.091 4.088 1.755 1.00 0.00 H new ATOM 0 HA LEU X 14 38.193 3.011 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.780 2.335 -0.208 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.387 3.997 -0.598 1.00 0.00 H new ATOM 0 HG LEU X 14 37.437 2.593 -2.267 1.00 0.00 H new ATOM 0 HD11 LEU X 14 35.631 1.685 -3.704 1.00 0.00 H new ATOM 0 HD12 LEU X 14 35.596 0.968 -2.075 1.00 0.00 H new ATOM 0 HD13 LEU X 14 34.424 2.232 -2.517 1.00 0.00 H new ATOM 0 HD21 LEU X 14 36.425 3.974 -4.043 1.00 0.00 H new ATOM 0 HD22 LEU X 14 35.233 4.592 -2.876 1.00 0.00 H new ATOM 0 HD23 LEU X 14 36.960 4.962 -2.663 1.00 0.00 H new ATOM 207 N SER X 15 37.027 6.074 0.060 1.00 0.00 N ATOM 208 CA SER X 15 37.277 7.446 -0.314 1.00 0.00 C ATOM 209 C SER X 15 38.598 7.947 0.259 1.00 0.00 C ATOM 210 O SER X 15 39.284 8.741 -0.381 1.00 0.00 O ATOM 211 CB SER X 15 36.123 8.349 0.127 1.00 0.00 C ATOM 212 OG SER X 15 36.332 9.693 -0.278 1.00 0.00 O ATOM 0 H SER X 15 36.182 5.940 0.616 1.00 0.00 H new ATOM 0 HA SER X 15 37.349 7.483 -1.401 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.189 7.981 -0.297 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.020 8.306 1.211 1.00 0.00 H new ATOM 0 HG SER X 15 35.578 10.245 0.017 1.00 0.00 H new ATOM 218 N GLN X 16 38.982 7.431 1.430 1.00 0.00 N ATOM 219 CA GLN X 16 40.261 7.785 2.039 1.00 0.00 C ATOM 220 C GLN X 16 41.395 7.552 1.053 1.00 0.00 C ATOM 221 O GLN X 16 42.195 8.451 0.785 1.00 0.00 O ATOM 222 CB GLN X 16 40.496 6.969 3.322 1.00 0.00 C ATOM 223 CG GLN X 16 41.858 7.193 3.976 1.00 0.00 C ATOM 224 CD GLN X 16 42.937 6.269 3.432 1.00 0.00 C ATOM 225 OE1 GLN X 16 42.841 5.053 3.555 1.00 0.00 O ATOM 226 NE2 GLN X 16 43.968 6.841 2.820 1.00 0.00 N ATOM 0 H GLN X 16 38.426 6.769 1.971 1.00 0.00 H new ATOM 0 HA GLN X 16 40.235 8.842 2.303 1.00 0.00 H new ATOM 0 HB2 GLN X 16 39.716 7.216 4.042 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.389 5.910 3.088 1.00 0.00 H new ATOM 0 HG2 GLN X 16 42.163 8.228 3.823 1.00 0.00 H new ATOM 0 HG3 GLN X 16 41.767 7.043 5.052 1.00 0.00 H new ATOM 0 HE21 GLN X 16 44.013 7.857 2.737 1.00 0.00 H new ATOM 0 HE22 GLN X 16 44.715 6.265 2.433 1.00 0.00 H new ATOM 235 N MET X 17 41.473 6.335 0.539 1.00 0.00 N ATOM 236 CA MET X 17 42.524 5.970 -0.385 1.00 0.00 C ATOM 237 C MET X 17 42.358 6.673 -1.724 1.00 0.00 C ATOM 238 O MET X 17 43.341 7.078 -2.335 1.00 0.00 O ATOM 239 CB MET X 17 42.551 4.454 -0.575 1.00 0.00 C ATOM 240 CG MET X 17 42.971 3.701 0.679 1.00 0.00 C ATOM 241 SD MET X 17 42.926 1.913 0.474 1.00 0.00 S ATOM 242 CE MET X 17 41.182 1.657 0.182 1.00 0.00 C ATOM 0 H MET X 17 40.816 5.584 0.750 1.00 0.00 H new ATOM 0 HA MET X 17 43.475 6.293 0.040 1.00 0.00 H new ATOM 0 HB2 MET X 17 41.561 4.115 -0.881 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.237 4.208 -1.386 1.00 0.00 H new ATOM 0 HG2 MET X 17 43.980 4.004 0.957 1.00 0.00 H new ATOM 0 HG3 MET X 17 42.315 3.983 1.503 1.00 0.00 H new ATOM 0 HE1 MET X 17 40.973 0.588 0.141 1.00 0.00 H new ATOM 0 HE2 MET X 17 40.608 2.109 0.991 1.00 0.00 H new ATOM 0 HE3 MET X 17 40.900 2.118 -0.765 1.00 0.00 H new ATOM 252 N LEU X 18 41.124 6.788 -2.204 1.00 0.00 N ATOM 253 CA LEU X 18 40.887 7.404 -3.511 1.00 0.00 C ATOM 254 C LEU X 18 41.271 8.885 -3.536 1.00 0.00 C ATOM 255 O LEU X 18 41.703 9.401 -4.567 1.00 0.00 O ATOM 256 CB LEU X 18 39.430 7.218 -3.938 1.00 0.00 C ATOM 257 CG LEU X 18 39.152 5.945 -4.747 1.00 0.00 C ATOM 258 CD1 LEU X 18 39.870 5.996 -6.084 1.00 0.00 C ATOM 259 CD2 LEU X 18 39.578 4.702 -3.982 1.00 0.00 C ATOM 0 H LEU X 18 40.284 6.470 -1.720 1.00 0.00 H new ATOM 0 HA LEU X 18 41.533 6.895 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.804 7.208 -3.046 1.00 0.00 H new ATOM 0 HB3 LEU X 18 39.127 8.081 -4.531 1.00 0.00 H new ATOM 0 HG LEU X 18 38.077 5.892 -4.920 1.00 0.00 H new ATOM 0 HD11 LEU X 18 39.661 5.085 -6.644 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.521 6.859 -6.652 1.00 0.00 H new ATOM 0 HD13 LEU X 18 40.944 6.081 -5.917 1.00 0.00 H new ATOM 0 HD21 LEU X 18 39.368 3.816 -4.581 1.00 0.00 H new ATOM 0 HD22 LEU X 18 40.646 4.753 -3.771 1.00 0.00 H new ATOM 0 HD23 LEU X 18 39.025 4.645 -3.044 1.00 0.00 H new ATOM 271 N SER X 19 41.111 9.567 -2.410 1.00 0.00 N ATOM 272 CA SER X 19 41.444 10.988 -2.331 1.00 0.00 C ATOM 273 C SER X 19 42.921 11.209 -2.004 1.00 0.00 C ATOM 274 O SER X 19 43.531 12.168 -2.477 1.00 0.00 O ATOM 275 CB SER X 19 40.566 11.685 -1.289 1.00 0.00 C ATOM 276 OG SER X 19 40.579 10.982 -0.056 1.00 0.00 O ATOM 0 H SER X 19 40.755 9.165 -1.543 1.00 0.00 H new ATOM 0 HA SER X 19 41.252 11.422 -3.312 1.00 0.00 H new ATOM 0 HB2 SER X 19 40.920 12.704 -1.134 1.00 0.00 H new ATOM 0 HB3 SER X 19 39.543 11.756 -1.660 1.00 0.00 H new ATOM 0 HG SER X 19 39.898 10.278 -0.074 1.00 0.00 H new ATOM 282 N MET X 20 43.474 10.355 -1.145 1.00 0.00 N ATOM 283 CA MET X 20 44.858 10.506 -0.697 1.00 0.00 C ATOM 284 C MET X 20 45.845 10.202 -1.825 1.00 0.00 C ATOM 285 O MET X 20 46.975 10.692 -1.821 1.00 0.00 O ATOM 286 CB MET X 20 45.132 9.591 0.504 1.00 0.00 C ATOM 287 CG MET X 20 46.483 9.829 1.160 1.00 0.00 C ATOM 288 SD MET X 20 46.702 11.538 1.692 1.00 0.00 S ATOM 289 CE MET X 20 48.339 11.464 2.410 1.00 0.00 C ATOM 0 H MET X 20 42.987 9.553 -0.746 1.00 0.00 H new ATOM 0 HA MET X 20 44.999 11.544 -0.395 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.347 9.736 1.246 1.00 0.00 H new ATOM 0 HB3 MET X 20 45.074 8.552 0.178 1.00 0.00 H new ATOM 0 HG2 MET X 20 46.587 9.168 2.021 1.00 0.00 H new ATOM 0 HG3 MET X 20 47.275 9.566 0.459 1.00 0.00 H new ATOM 0 HE1 MET X 20 48.617 12.449 2.785 1.00 0.00 H new ATOM 0 HE2 MET X 20 48.344 10.748 3.232 1.00 0.00 H new ATOM 0 HE3 MET X 20 49.055 11.149 1.651 1.00 0.00 H new ATOM 299 N GLY X 21 45.419 9.401 -2.791 1.00 0.00 N ATOM 300 CA GLY X 21 46.289 9.064 -3.904 1.00 0.00 C ATOM 301 C GLY X 21 46.641 7.592 -3.937 1.00 0.00 C ATOM 302 O GLY X 21 47.697 7.209 -4.441 1.00 0.00 O ATOM 0 H GLY X 21 44.491 8.979 -2.826 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.801 9.339 -4.839 1.00 0.00 H new ATOM 0 HA3 GLY X 21 47.204 9.652 -3.837 1.00 0.00 H new ATOM 306 N PHE X 22 45.692 6.764 -3.531 1.00 0.00 N ATOM 307 CA PHE X 22 45.817 5.326 -3.640 1.00 0.00 C ATOM 308 C PHE X 22 44.836 4.859 -4.691 1.00 0.00 C ATOM 309 O PHE X 22 44.141 5.681 -5.290 1.00 0.00 O ATOM 310 CB PHE X 22 45.513 4.630 -2.306 1.00 0.00 C ATOM 311 CG PHE X 22 46.502 4.905 -1.206 1.00 0.00 C ATOM 312 CD1 PHE X 22 46.693 6.189 -0.721 1.00 0.00 C ATOM 313 CD2 PHE X 22 47.235 3.870 -0.652 1.00 0.00 C ATOM 314 CE1 PHE X 22 47.596 6.432 0.295 1.00 0.00 C ATOM 315 CE2 PHE X 22 48.139 4.108 0.361 1.00 0.00 C ATOM 316 CZ PHE X 22 48.321 5.390 0.835 1.00 0.00 C ATOM 0 H PHE X 22 44.813 7.074 -3.116 1.00 0.00 H new ATOM 0 HA PHE X 22 46.841 5.072 -3.913 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.523 4.938 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.471 3.554 -2.476 1.00 0.00 H new ATOM 0 HD1 PHE X 22 46.130 7.008 -1.142 1.00 0.00 H new ATOM 0 HD2 PHE X 22 47.097 2.863 -1.018 1.00 0.00 H new ATOM 0 HE1 PHE X 22 47.734 7.437 0.666 1.00 0.00 H new ATOM 0 HE2 PHE X 22 48.705 3.291 0.783 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.030 5.578 1.628 1.00 0.00 H new ATOM 326 N SER X 23 44.732 3.561 -4.893 1.00 0.00 N ATOM 327 CA SER X 23 43.778 3.045 -5.859 1.00 0.00 C ATOM 328 C SER X 23 43.340 1.639 -5.473 1.00 0.00 C ATOM 329 O SER X 23 43.439 1.254 -4.309 1.00 0.00 O ATOM 330 CB SER X 23 44.398 3.021 -7.265 1.00 0.00 C ATOM 331 OG SER X 23 44.964 4.275 -7.620 1.00 0.00 O ATOM 0 H SER X 23 45.285 2.853 -4.411 1.00 0.00 H new ATOM 0 HA SER X 23 42.908 3.702 -5.863 1.00 0.00 H new ATOM 0 HB2 SER X 23 45.168 2.251 -7.308 1.00 0.00 H new ATOM 0 HB3 SER X 23 43.634 2.749 -7.993 1.00 0.00 H new ATOM 0 HG SER X 23 45.349 4.217 -8.519 1.00 0.00 H new ATOM 337 N ASP X 24 43.022 0.834 -6.478 1.00 0.00 N ATOM 338 CA ASP X 24 42.775 -0.584 -6.282 1.00 0.00 C ATOM 339 C ASP X 24 43.722 -1.388 -7.164 1.00 0.00 C ATOM 340 O ASP X 24 43.883 -1.076 -8.346 1.00 0.00 O ATOM 341 CB ASP X 24 41.318 -0.940 -6.596 1.00 0.00 C ATOM 342 CG ASP X 24 40.915 -0.643 -8.024 1.00 0.00 C ATOM 343 OD1 ASP X 24 40.986 0.530 -8.435 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.511 -1.586 -8.730 1.00 0.00 O ATOM 0 H ASP X 24 42.929 1.145 -7.445 1.00 0.00 H new ATOM 0 HA ASP X 24 42.956 -0.830 -5.236 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.161 -2.000 -6.396 1.00 0.00 H new ATOM 0 HB3 ASP X 24 40.664 -0.388 -5.921 1.00 0.00 H new ATOM 349 N GLU X 25 44.383 -2.391 -6.601 1.00 0.00 N ATOM 350 CA GLU X 25 45.330 -3.175 -7.386 1.00 0.00 C ATOM 351 C GLU X 25 44.866 -4.624 -7.516 1.00 0.00 C ATOM 352 O GLU X 25 45.498 -5.543 -6.990 1.00 0.00 O ATOM 353 CB GLU X 25 46.731 -3.123 -6.769 1.00 0.00 C ATOM 354 CG GLU X 25 47.836 -3.423 -7.769 1.00 0.00 C ATOM 355 CD GLU X 25 49.191 -3.586 -7.121 1.00 0.00 C ATOM 356 OE1 GLU X 25 49.263 -3.568 -5.881 1.00 0.00 O ATOM 357 OE2 GLU X 25 50.182 -3.755 -7.856 1.00 0.00 O ATOM 0 H GLU X 25 44.286 -2.677 -5.627 1.00 0.00 H new ATOM 0 HA GLU X 25 45.375 -2.736 -8.382 1.00 0.00 H new ATOM 0 HB2 GLU X 25 46.896 -2.134 -6.340 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.787 -3.839 -5.949 1.00 0.00 H new ATOM 0 HG2 GLU X 25 47.588 -4.334 -8.314 1.00 0.00 H new ATOM 0 HG3 GLU X 25 47.884 -2.617 -8.501 1.00 0.00 H new ATOM 364 N GLY X 26 43.777 -4.831 -8.245 1.00 0.00 N ATOM 365 CA GLY X 26 43.281 -6.178 -8.457 1.00 0.00 C ATOM 366 C GLY X 26 41.777 -6.286 -8.323 1.00 0.00 C ATOM 367 O GLY X 26 41.224 -7.384 -8.359 1.00 0.00 O ATOM 0 H GLY X 26 43.230 -4.095 -8.692 1.00 0.00 H new ATOM 0 HA2 GLY X 26 43.576 -6.515 -9.451 1.00 0.00 H new ATOM 0 HA3 GLY X 26 43.753 -6.849 -7.739 1.00 0.00 H new ATOM 371 N GLY X 27 41.108 -5.152 -8.149 1.00 0.00 N ATOM 372 CA GLY X 27 39.667 -5.158 -7.999 1.00 0.00 C ATOM 373 C GLY X 27 39.241 -5.542 -6.602 1.00 0.00 C ATOM 374 O GLY X 27 38.061 -5.755 -6.340 1.00 0.00 O ATOM 0 H GLY X 27 41.539 -4.228 -8.109 1.00 0.00 H new ATOM 0 HA2 GLY X 27 39.274 -4.170 -8.238 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.232 -5.856 -8.715 1.00 0.00 H new ATOM 378 N TRP X 28 40.215 -5.655 -5.706 1.00 0.00 N ATOM 379 CA TRP X 28 39.949 -6.051 -4.333 1.00 0.00 C ATOM 380 C TRP X 28 39.429 -4.884 -3.505 1.00 0.00 C ATOM 381 O TRP X 28 39.074 -5.064 -2.352 1.00 0.00 O ATOM 382 CB TRP X 28 41.218 -6.615 -3.674 1.00 0.00 C ATOM 383 CG TRP X 28 42.389 -5.682 -3.755 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.448 -5.771 -4.606 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.602 -4.498 -2.975 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.309 -4.723 -4.397 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.806 -3.929 -3.405 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.889 -3.864 -1.954 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.309 -2.762 -2.852 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.390 -2.706 -1.408 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.590 -2.165 -1.859 1.00 0.00 C ATOM 0 H TRP X 28 41.198 -5.477 -5.909 1.00 0.00 H new ATOM 0 HA TRP X 28 39.181 -6.824 -4.365 1.00 0.00 H new ATOM 0 HB2 TRP X 28 41.009 -6.836 -2.627 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.480 -7.559 -4.153 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.590 -6.552 -5.338 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.182 -4.563 -4.900 1.00 0.00 H new ATOM 0 HE3 TRP X 28 40.957 -4.278 -1.599 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.241 -2.339 -3.197 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.845 -2.210 -0.619 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.960 -1.253 -1.413 1.00 0.00 H new ATOM 402 N LEU X 29 39.483 -3.669 -4.045 1.00 0.00 N ATOM 403 CA LEU X 29 39.107 -2.484 -3.269 1.00 0.00 C ATOM 404 C LEU X 29 37.685 -2.612 -2.712 1.00 0.00 C ATOM 405 O LEU X 29 37.396 -2.143 -1.611 1.00 0.00 O ATOM 406 CB LEU X 29 39.288 -1.215 -4.112 1.00 0.00 C ATOM 407 CG LEU X 29 38.534 0.027 -3.632 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.106 0.526 -2.319 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.590 1.122 -4.683 1.00 0.00 C ATOM 0 H LEU X 29 39.778 -3.477 -5.002 1.00 0.00 H new ATOM 0 HA LEU X 29 39.772 -2.406 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.351 -0.977 -4.150 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.974 -1.434 -5.133 1.00 0.00 H new ATOM 0 HG LEU X 29 37.491 -0.247 -3.471 1.00 0.00 H new ATOM 0 HD11 LEU X 29 38.556 1.410 -1.995 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.017 -0.254 -1.563 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.157 0.782 -2.454 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.049 1.998 -4.325 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.629 1.390 -4.874 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.132 0.765 -5.605 1.00 0.00 H new ATOM 421 N THR X 30 36.869 -3.419 -3.367 1.00 0.00 N ATOM 422 CA THR X 30 35.583 -3.788 -2.809 1.00 0.00 C ATOM 423 C THR X 30 35.683 -5.119 -2.047 1.00 0.00 C ATOM 424 O THR X 30 35.180 -5.240 -0.935 1.00 0.00 O ATOM 425 CB THR X 30 34.542 -3.873 -3.923 1.00 0.00 C ATOM 426 OG1 THR X 30 35.033 -4.641 -5.010 1.00 0.00 O ATOM 427 CG2 THR X 30 34.135 -2.519 -4.466 1.00 0.00 C ATOM 0 H THR X 30 37.073 -3.828 -4.279 1.00 0.00 H new ATOM 0 HA THR X 30 35.272 -3.022 -2.099 1.00 0.00 H new ATOM 0 HB THR X 30 33.669 -4.342 -3.469 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.352 -4.686 -5.713 1.00 0.00 H new ATOM 0 HG21 THR X 30 33.394 -2.651 -5.254 1.00 0.00 H new ATOM 0 HG22 THR X 30 33.708 -1.918 -3.663 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.010 -2.012 -4.872 1.00 0.00 H new ATOM 435 N ARG X 31 36.315 -6.111 -2.681 1.00 0.00 N ATOM 436 CA ARG X 31 36.469 -7.468 -2.115 1.00 0.00 C ATOM 437 C ARG X 31 37.141 -7.443 -0.736 1.00 0.00 C ATOM 438 O ARG X 31 36.602 -7.954 0.249 1.00 0.00 O ATOM 439 CB ARG X 31 37.329 -8.341 -3.050 1.00 0.00 C ATOM 440 CG ARG X 31 37.088 -8.127 -4.543 1.00 0.00 C ATOM 441 CD ARG X 31 35.785 -8.745 -5.011 1.00 0.00 C ATOM 442 NE ARG X 31 35.904 -10.192 -5.183 1.00 0.00 N ATOM 443 CZ ARG X 31 34.878 -10.996 -5.445 1.00 0.00 C ATOM 444 NH1 ARG X 31 33.643 -10.514 -5.456 1.00 0.00 N ATOM 445 NH2 ARG X 31 35.084 -12.286 -5.684 1.00 0.00 N ATOM 0 H ARG X 31 36.737 -6.003 -3.603 1.00 0.00 H new ATOM 0 HA ARG X 31 35.466 -7.882 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG X 31 38.380 -8.148 -2.837 1.00 0.00 H new ATOM 0 HB3 ARG X 31 37.144 -9.389 -2.815 1.00 0.00 H new ATOM 0 HG2 ARG X 31 37.078 -7.058 -4.757 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.915 -8.558 -5.107 1.00 0.00 H new ATOM 0 HD2 ARG X 31 34.999 -8.528 -4.288 1.00 0.00 H new ATOM 0 HD3 ARG X 31 35.485 -8.290 -5.955 1.00 0.00 H new ATOM 0 HE ARG X 31 36.830 -10.610 -5.097 1.00 0.00 H new ATOM 0 HH11 ARG X 31 33.479 -9.526 -5.263 1.00 0.00 H new ATOM 0 HH12 ARG X 31 32.856 -11.131 -5.657 1.00 0.00 H new ATOM 0 HH21 ARG X 31 36.032 -12.663 -5.667 1.00 0.00 H new ATOM 0 HH22 ARG X 31 34.295 -12.900 -5.885 1.00 0.00 H new ATOM 459 N LEU X 32 38.358 -6.913 -0.716 1.00 0.00 N ATOM 460 CA LEU X 32 39.206 -6.865 0.474 1.00 0.00 C ATOM 461 C LEU X 32 38.495 -6.165 1.628 1.00 0.00 C ATOM 462 O LEU X 32 38.323 -6.741 2.704 1.00 0.00 O ATOM 463 CB LEU X 32 40.509 -6.125 0.104 1.00 0.00 C ATOM 464 CG LEU X 32 41.695 -6.226 1.077 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.449 -5.431 2.347 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.998 -7.671 1.404 1.00 0.00 C ATOM 0 H LEU X 32 38.793 -6.497 -1.539 1.00 0.00 H new ATOM 0 HA LEU X 32 39.432 -7.878 0.807 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.840 -6.496 -0.866 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.269 -5.069 -0.023 1.00 0.00 H new ATOM 0 HG LEU X 32 42.563 -5.792 0.580 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.310 -5.527 3.009 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.300 -4.381 2.096 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.560 -5.813 2.849 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.841 -7.719 2.094 1.00 0.00 H new ATOM 0 HD22 LEU X 32 41.124 -8.130 1.866 1.00 0.00 H new ATOM 0 HD23 LEU X 32 42.248 -8.207 0.488 1.00 0.00 H new ATOM 478 N LEU X 33 38.142 -4.903 1.412 1.00 0.00 N ATOM 479 CA LEU X 33 37.514 -4.092 2.450 1.00 0.00 C ATOM 480 C LEU X 33 36.235 -4.739 2.962 1.00 0.00 C ATOM 481 O LEU X 33 36.023 -4.810 4.164 1.00 0.00 O ATOM 482 CB LEU X 33 37.213 -2.678 1.937 1.00 0.00 C ATOM 483 CG LEU X 33 38.411 -1.725 1.885 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.405 -2.150 0.819 1.00 0.00 C ATOM 485 CD2 LEU X 33 37.941 -0.308 1.627 1.00 0.00 C ATOM 0 H LEU X 33 38.280 -4.418 0.525 1.00 0.00 H new ATOM 0 HA LEU X 33 38.221 -4.023 3.277 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.790 -2.756 0.936 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.446 -2.235 2.573 1.00 0.00 H new ATOM 0 HG LEU X 33 38.915 -1.763 2.851 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.244 -1.455 0.806 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.769 -3.153 1.040 1.00 0.00 H new ATOM 0 HD13 LEU X 33 38.917 -2.148 -0.155 1.00 0.00 H new ATOM 0 HD21 LEU X 33 38.802 0.360 1.592 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.412 -0.268 0.675 1.00 0.00 H new ATOM 0 HD23 LEU X 33 37.271 0.005 2.428 1.00 0.00 H new ATOM 497 N GLN X 34 35.398 -5.214 2.046 1.00 0.00 N ATOM 498 CA GLN X 34 34.138 -5.865 2.407 1.00 0.00 C ATOM 499 C GLN X 34 34.350 -6.940 3.466 1.00 0.00 C ATOM 500 O GLN X 34 33.621 -6.999 4.457 1.00 0.00 O ATOM 501 CB GLN X 34 33.513 -6.497 1.169 1.00 0.00 C ATOM 502 CG GLN X 34 32.085 -6.053 0.895 1.00 0.00 C ATOM 503 CD GLN X 34 32.006 -4.900 -0.086 1.00 0.00 C ATOM 504 OE1 GLN X 34 32.217 -5.076 -1.286 1.00 0.00 O ATOM 505 NE2 GLN X 34 31.712 -3.713 0.414 1.00 0.00 N ATOM 0 H GLN X 34 35.568 -5.161 1.042 1.00 0.00 H new ATOM 0 HA GLN X 34 33.474 -5.104 2.817 1.00 0.00 H new ATOM 0 HB2 GLN X 34 34.129 -6.257 0.302 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.529 -7.581 1.281 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.516 -6.896 0.504 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.615 -5.759 1.833 1.00 0.00 H new ATOM 0 HE21 GLN X 34 31.544 -3.609 1.415 1.00 0.00 H new ATOM 0 HE22 GLN X 34 31.653 -2.901 -0.201 1.00 0.00 H new ATOM 514 N THR X 35 35.335 -7.798 3.236 1.00 0.00 N ATOM 515 CA THR X 35 35.632 -8.890 4.151 1.00 0.00 C ATOM 516 C THR X 35 36.161 -8.364 5.485 1.00 0.00 C ATOM 517 O THR X 35 35.732 -8.805 6.554 1.00 0.00 O ATOM 518 CB THR X 35 36.654 -9.833 3.516 1.00 0.00 C ATOM 519 OG1 THR X 35 36.273 -10.155 2.190 1.00 0.00 O ATOM 520 CG2 THR X 35 36.822 -11.135 4.271 1.00 0.00 C ATOM 0 H THR X 35 35.944 -7.757 2.419 1.00 0.00 H new ATOM 0 HA THR X 35 34.708 -9.434 4.346 1.00 0.00 H new ATOM 0 HB THR X 35 37.601 -9.294 3.541 1.00 0.00 H new ATOM 0 HG1 THR X 35 36.542 -9.431 1.587 1.00 0.00 H new ATOM 0 HG21 THR X 35 37.562 -11.756 3.765 1.00 0.00 H new ATOM 0 HG22 THR X 35 37.157 -10.926 5.287 1.00 0.00 H new ATOM 0 HG23 THR X 35 35.868 -11.662 4.305 1.00 0.00 H new ATOM 528 N LYS X 36 37.097 -7.426 5.417 1.00 0.00 N ATOM 529 CA LYS X 36 37.700 -6.847 6.614 1.00 0.00 C ATOM 530 C LYS X 36 36.822 -5.749 7.214 1.00 0.00 C ATOM 531 O LYS X 36 37.341 -4.747 7.704 1.00 0.00 O ATOM 532 CB LYS X 36 39.092 -6.279 6.294 1.00 0.00 C ATOM 533 CG LYS X 36 40.210 -7.316 6.269 1.00 0.00 C ATOM 534 CD LYS X 36 40.033 -8.339 5.157 1.00 0.00 C ATOM 535 CE LYS X 36 41.172 -9.348 5.147 1.00 0.00 C ATOM 536 NZ LYS X 36 41.373 -9.972 6.484 1.00 0.00 N ATOM 0 H LYS X 36 37.458 -7.047 4.541 1.00 0.00 H new ATOM 0 HA LYS X 36 37.795 -7.646 7.349 1.00 0.00 H new ATOM 0 HB2 LYS X 36 39.053 -5.782 5.325 1.00 0.00 H new ATOM 0 HB3 LYS X 36 39.338 -5.517 7.033 1.00 0.00 H new ATOM 0 HG2 LYS X 36 41.167 -6.810 6.143 1.00 0.00 H new ATOM 0 HG3 LYS X 36 40.245 -7.831 7.229 1.00 0.00 H new ATOM 0 HD2 LYS X 36 39.084 -8.860 5.287 1.00 0.00 H new ATOM 0 HD3 LYS X 36 39.988 -7.829 4.195 1.00 0.00 H new ATOM 0 HE2 LYS X 36 40.962 -10.125 4.412 1.00 0.00 H new ATOM 0 HE3 LYS X 36 42.092 -8.854 4.835 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 41.969 -10.819 6.386 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 41.839 -9.292 7.118 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 40.451 -10.242 6.883 1.00 0.00 H new ATOM 550 N ASN X 37 35.497 -5.952 7.161 1.00 0.00 N ATOM 551 CA ASN X 37 34.498 -4.995 7.677 1.00 0.00 C ATOM 552 C ASN X 37 34.867 -3.543 7.366 1.00 0.00 C ATOM 553 O ASN X 37 34.822 -2.677 8.241 1.00 0.00 O ATOM 554 CB ASN X 37 34.232 -5.181 9.189 1.00 0.00 C ATOM 555 CG ASN X 37 35.485 -5.220 10.045 1.00 0.00 C ATOM 556 OD1 ASN X 37 36.183 -6.236 10.102 1.00 0.00 O ATOM 557 ND2 ASN X 37 35.778 -4.118 10.718 1.00 0.00 N ATOM 0 H ASN X 37 35.082 -6.791 6.756 1.00 0.00 H new ATOM 0 HA ASN X 37 33.571 -5.219 7.149 1.00 0.00 H new ATOM 0 HB2 ASN X 37 33.594 -4.368 9.536 1.00 0.00 H new ATOM 0 HB3 ASN X 37 33.677 -6.107 9.337 1.00 0.00 H new ATOM 0 HD21 ASN X 37 36.607 -4.088 11.311 1.00 0.00 H new ATOM 0 HD22 ASN X 37 35.174 -3.299 10.643 1.00 0.00 H new ATOM 564 N TYR X 38 35.188 -3.292 6.096 1.00 0.00 N ATOM 565 CA TYR X 38 35.526 -1.956 5.604 1.00 0.00 C ATOM 566 C TYR X 38 36.765 -1.412 6.300 1.00 0.00 C ATOM 567 O TYR X 38 36.684 -0.473 7.095 1.00 0.00 O ATOM 568 CB TYR X 38 34.332 -1.011 5.774 1.00 0.00 C ATOM 569 CG TYR X 38 33.144 -1.436 4.943 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.161 -1.302 3.564 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.018 -2.001 5.532 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.095 -1.713 2.795 1.00 0.00 C ATOM 573 CE2 TYR X 38 30.946 -2.412 4.766 1.00 0.00 C ATOM 574 CZ TYR X 38 30.991 -2.266 3.398 1.00 0.00 C ATOM 575 OH TYR X 38 29.936 -2.684 2.625 1.00 0.00 O ATOM 0 H TYR X 38 35.221 -4.014 5.376 1.00 0.00 H new ATOM 0 HA TYR X 38 35.756 -2.028 4.541 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.045 -0.977 6.825 1.00 0.00 H new ATOM 0 HB3 TYR X 38 34.628 -0.001 5.492 1.00 0.00 H new ATOM 0 HD1 TYR X 38 34.025 -0.868 3.084 1.00 0.00 H new ATOM 0 HD2 TYR X 38 31.982 -2.120 6.605 1.00 0.00 H new ATOM 0 HE1 TYR X 38 32.127 -1.601 1.721 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.077 -2.846 5.237 1.00 0.00 H new ATOM 0 HH TYR X 38 29.234 -3.053 3.201 1.00 0.00 H new ATOM 585 N ASP X 39 37.908 -2.033 6.022 1.00 0.00 N ATOM 586 CA ASP X 39 39.163 -1.634 6.665 1.00 0.00 C ATOM 587 C ASP X 39 40.204 -1.202 5.650 1.00 0.00 C ATOM 588 O ASP X 39 40.468 -1.911 4.678 1.00 0.00 O ATOM 589 CB ASP X 39 39.727 -2.780 7.501 1.00 0.00 C ATOM 590 CG ASP X 39 40.772 -2.331 8.500 1.00 0.00 C ATOM 591 OD1 ASP X 39 40.991 -1.110 8.640 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.368 -3.202 9.159 1.00 0.00 O ATOM 0 H ASP X 39 37.995 -2.807 5.363 1.00 0.00 H new ATOM 0 HA ASP X 39 38.934 -0.785 7.309 1.00 0.00 H new ATOM 0 HB2 ASP X 39 38.911 -3.269 8.033 1.00 0.00 H new ATOM 0 HB3 ASP X 39 40.165 -3.525 6.836 1.00 0.00 H new ATOM 597 N ILE X 40 40.904 -0.127 5.976 1.00 0.00 N ATOM 598 CA ILE X 40 42.048 0.309 5.199 1.00 0.00 C ATOM 599 C ILE X 40 43.326 -0.317 5.738 1.00 0.00 C ATOM 600 O ILE X 40 44.387 -0.211 5.129 1.00 0.00 O ATOM 601 CB ILE X 40 42.199 1.847 5.182 1.00 0.00 C ATOM 602 CG1 ILE X 40 42.031 2.453 6.585 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.200 2.455 4.218 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.600 2.832 6.933 1.00 0.00 C ATOM 0 H ILE X 40 40.695 0.463 6.782 1.00 0.00 H new ATOM 0 HA ILE X 40 41.875 -0.021 4.175 1.00 0.00 H new ATOM 0 HB ILE X 40 43.210 2.080 4.847 1.00 0.00 H new ATOM 0 HG12 ILE X 40 42.396 1.739 7.323 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.659 3.340 6.663 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.313 3.539 4.212 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.379 2.066 3.216 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.188 2.198 4.532 1.00 0.00 H new ATOM 0 HD11 ILE X 40 40.569 3.252 7.939 1.00 0.00 H new ATOM 0 HD12 ILE X 40 40.236 3.571 6.220 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.968 1.945 6.890 1.00 0.00 H new ATOM 616 N GLY X 41 43.218 -0.955 6.895 1.00 0.00 N ATOM 617 CA GLY X 41 44.374 -1.569 7.515 1.00 0.00 C ATOM 618 C GLY X 41 44.992 -2.640 6.654 1.00 0.00 C ATOM 619 O GLY X 41 46.213 -2.733 6.537 1.00 0.00 O ATOM 0 H GLY X 41 42.347 -1.058 7.416 1.00 0.00 H new ATOM 0 HA2 GLY X 41 45.119 -0.802 7.725 1.00 0.00 H new ATOM 0 HA3 GLY X 41 44.082 -2.001 8.472 1.00 0.00 H new ATOM 623 N ALA X 42 44.141 -3.396 5.992 1.00 0.00 N ATOM 624 CA ALA X 42 44.595 -4.410 5.055 1.00 0.00 C ATOM 625 C ALA X 42 44.507 -3.897 3.629 1.00 0.00 C ATOM 626 O ALA X 42 45.098 -4.475 2.718 1.00 0.00 O ATOM 627 CB ALA X 42 43.787 -5.690 5.220 1.00 0.00 C ATOM 0 H ALA X 42 43.127 -3.329 6.084 1.00 0.00 H new ATOM 0 HA ALA X 42 45.639 -4.636 5.271 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.141 -6.438 4.510 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.907 -6.068 6.235 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.734 -5.482 5.033 1.00 0.00 H new ATOM 633 N ALA X 43 43.767 -2.806 3.445 1.00 0.00 N ATOM 634 CA ALA X 43 43.604 -2.204 2.126 1.00 0.00 C ATOM 635 C ALA X 43 44.909 -1.589 1.631 1.00 0.00 C ATOM 636 O ALA X 43 45.359 -1.882 0.528 1.00 0.00 O ATOM 637 CB ALA X 43 42.508 -1.155 2.151 1.00 0.00 C ATOM 0 H ALA X 43 43.271 -2.322 4.193 1.00 0.00 H new ATOM 0 HA ALA X 43 43.319 -2.996 1.434 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.401 -0.717 1.159 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.567 -1.619 2.446 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.768 -0.374 2.866 1.00 0.00 H new ATOM 643 N LEU X 44 45.530 -0.752 2.460 1.00 0.00 N ATOM 644 CA LEU X 44 46.805 -0.121 2.102 1.00 0.00 C ATOM 645 C LEU X 44 47.875 -1.172 1.831 1.00 0.00 C ATOM 646 O LEU X 44 48.808 -0.941 1.058 1.00 0.00 O ATOM 647 CB LEU X 44 47.288 0.822 3.213 1.00 0.00 C ATOM 648 CG LEU X 44 46.681 2.232 3.208 1.00 0.00 C ATOM 649 CD1 LEU X 44 45.188 2.190 3.485 1.00 0.00 C ATOM 650 CD2 LEU X 44 47.380 3.115 4.227 1.00 0.00 C ATOM 0 H LEU X 44 45.175 -0.494 3.381 1.00 0.00 H new ATOM 0 HA LEU X 44 46.636 0.459 1.195 1.00 0.00 H new ATOM 0 HB2 LEU X 44 47.072 0.358 4.176 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.372 0.914 3.139 1.00 0.00 H new ATOM 0 HG LEU X 44 46.829 2.655 2.214 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.787 3.204 3.475 1.00 0.00 H new ATOM 0 HD12 LEU X 44 44.692 1.596 2.717 1.00 0.00 H new ATOM 0 HD13 LEU X 44 45.012 1.740 4.462 1.00 0.00 H new ATOM 0 HD21 LEU X 44 46.937 4.111 4.210 1.00 0.00 H new ATOM 0 HD22 LEU X 44 47.265 2.684 5.222 1.00 0.00 H new ATOM 0 HD23 LEU X 44 48.440 3.185 3.982 1.00 0.00 H new ATOM 662 N ASP X 45 47.734 -2.318 2.486 1.00 0.00 N ATOM 663 CA ASP X 45 48.680 -3.417 2.354 1.00 0.00 C ATOM 664 C ASP X 45 48.679 -4.001 0.939 1.00 0.00 C ATOM 665 O ASP X 45 49.673 -4.572 0.502 1.00 0.00 O ATOM 666 CB ASP X 45 48.331 -4.508 3.374 1.00 0.00 C ATOM 667 CG ASP X 45 49.305 -5.662 3.379 1.00 0.00 C ATOM 668 OD1 ASP X 45 50.469 -5.466 3.776 1.00 0.00 O ATOM 669 OD2 ASP X 45 48.903 -6.774 2.990 1.00 0.00 O ATOM 0 H ASP X 45 46.961 -2.511 3.123 1.00 0.00 H new ATOM 0 HA ASP X 45 49.681 -3.031 2.546 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.298 -4.066 4.370 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.332 -4.887 3.161 1.00 0.00 H new ATOM 674 N THR X 46 47.525 -3.995 0.284 1.00 0.00 N ATOM 675 CA THR X 46 47.384 -4.682 -0.997 1.00 0.00 C ATOM 676 C THR X 46 47.570 -3.775 -2.222 1.00 0.00 C ATOM 677 O THR X 46 47.554 -4.270 -3.350 1.00 0.00 O ATOM 678 CB THR X 46 46.025 -5.381 -1.062 1.00 0.00 C ATOM 679 OG1 THR X 46 45.009 -4.555 -0.526 1.00 0.00 O ATOM 680 CG2 THR X 46 45.986 -6.694 -0.314 1.00 0.00 C ATOM 0 H THR X 46 46.680 -3.528 0.613 1.00 0.00 H new ATOM 0 HA THR X 46 48.193 -5.411 -1.042 1.00 0.00 H new ATOM 0 HB THR X 46 45.858 -5.580 -2.121 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.482 -4.169 -1.256 1.00 0.00 H new ATOM 0 HG21 THR X 46 44.993 -7.134 -0.403 1.00 0.00 H new ATOM 0 HG22 THR X 46 46.724 -7.376 -0.737 1.00 0.00 H new ATOM 0 HG23 THR X 46 46.213 -6.520 0.738 1.00 0.00 H new ATOM 688 N ILE X 47 47.719 -2.461 -2.038 1.00 0.00 N ATOM 689 CA ILE X 47 47.877 -1.577 -3.202 1.00 0.00 C ATOM 690 C ILE X 47 49.310 -1.100 -3.381 1.00 0.00 C ATOM 691 O ILE X 47 49.726 -0.814 -4.502 1.00 0.00 O ATOM 692 CB ILE X 47 46.981 -0.321 -3.122 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.450 -0.112 -1.703 1.00 0.00 C ATOM 694 CG2 ILE X 47 45.848 -0.391 -4.134 1.00 0.00 C ATOM 695 CD1 ILE X 47 45.459 1.022 -1.593 1.00 0.00 C ATOM 0 H ILE X 47 47.734 -1.996 -1.131 1.00 0.00 H new ATOM 0 HA ILE X 47 47.579 -2.192 -4.051 1.00 0.00 H new ATOM 0 HB ILE X 47 47.594 0.544 -3.374 1.00 0.00 H new ATOM 0 HG12 ILE X 47 45.977 -1.032 -1.361 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.289 0.082 -1.034 1.00 0.00 H new ATOM 0 HG21 ILE X 47 45.234 0.506 -4.055 1.00 0.00 H new ATOM 0 HG22 ILE X 47 46.262 -0.460 -5.140 1.00 0.00 H new ATOM 0 HG23 ILE X 47 45.235 -1.270 -3.933 1.00 0.00 H new ATOM 0 HD11 ILE X 47 45.124 1.113 -0.560 1.00 0.00 H new ATOM 0 HD12 ILE X 47 45.935 1.952 -1.904 1.00 0.00 H new ATOM 0 HD13 ILE X 47 44.602 0.820 -2.236 1.00 0.00 H new ATOM 707 N GLN X 48 50.061 -1.026 -2.290 1.00 0.00 N ATOM 708 CA GLN X 48 51.458 -0.586 -2.341 1.00 0.00 C ATOM 709 C GLN X 48 52.217 -1.103 -1.132 1.00 0.00 C ATOM 710 O GLN X 48 53.356 -1.559 -1.239 1.00 0.00 O ATOM 711 CB GLN X 48 51.575 0.951 -2.359 1.00 0.00 C ATOM 712 CG GLN X 48 51.070 1.618 -3.632 1.00 0.00 C ATOM 713 CD GLN X 48 49.808 2.428 -3.401 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.789 3.336 -2.570 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.751 2.109 -4.137 1.00 0.00 N ATOM 0 H GLN X 48 49.730 -1.264 -1.355 1.00 0.00 H new ATOM 0 HA GLN X 48 51.882 -0.986 -3.262 1.00 0.00 H new ATOM 0 HB2 GLN X 48 51.020 1.353 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN X 48 52.621 1.223 -2.214 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.848 2.269 -4.031 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.876 0.855 -4.386 1.00 0.00 H new ATOM 0 HE21 GLN X 48 48.812 1.349 -4.814 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.878 2.624 -4.026 1.00 0.00 H new ATOM 724 N TYR X 49 51.625 -0.900 0.034 1.00 0.00 N ATOM 725 CA TYR X 49 52.287 -1.207 1.289 1.00 0.00 C ATOM 726 C TYR X 49 52.175 -2.683 1.640 1.00 0.00 C ATOM 727 O TYR X 49 51.790 -3.027 2.753 1.00 0.00 O ATOM 728 CB TYR X 49 51.702 -0.351 2.413 1.00 0.00 C ATOM 729 CG TYR X 49 51.887 1.131 2.196 1.00 0.00 C ATOM 730 CD1 TYR X 49 53.155 1.679 2.061 1.00 0.00 C ATOM 731 CD2 TYR X 49 50.793 1.978 2.114 1.00 0.00 C ATOM 732 CE1 TYR X 49 53.325 3.031 1.847 1.00 0.00 C ATOM 733 CE2 TYR X 49 50.956 3.331 1.904 1.00 0.00 C ATOM 734 CZ TYR X 49 52.223 3.853 1.770 1.00 0.00 C ATOM 735 OH TYR X 49 52.386 5.200 1.553 1.00 0.00 O ATOM 0 H TYR X 49 50.683 -0.522 0.136 1.00 0.00 H new ATOM 0 HA TYR X 49 53.346 -0.976 1.171 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.638 -0.567 2.508 1.00 0.00 H new ATOM 0 HB3 TYR X 49 52.170 -0.634 3.356 1.00 0.00 H new ATOM 0 HD1 TYR X 49 54.021 1.037 2.124 1.00 0.00 H new ATOM 0 HD2 TYR X 49 49.797 1.572 2.216 1.00 0.00 H new ATOM 0 HE1 TYR X 49 54.318 3.443 1.740 1.00 0.00 H new ATOM 0 HE2 TYR X 49 50.094 3.978 1.845 1.00 0.00 H new ATOM 0 HH TYR X 49 51.508 5.635 1.525 1.00 0.00 H new