USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: X 34 GLN : amide:sc= -1.69! C(o=-1.7!,f=-2.4!) USER MOD Set 1.2: X 38 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: X 16 GLN : amide:sc= -4.24! K(o=-6.8!,f=-2.5) USER MOD Set 2.2: X 17 MET CE :methyl -161:sc= -2.57 (180deg=-3.86!) USER MOD Single : X 13 SER OG : rot -8:sc= 1.02 USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 19 SER OG : rot -36:sc= 0.421 USER MOD Single : X 20 MET CE :methyl 160:sc= -0.112 (180deg=-0.538) USER MOD Single : X 23 SER OG : rot -17:sc= 0.903 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 35 THR OG1 : rot 180:sc= 0.0313 USER MOD Single : X 36 LYS NZ :NH3+ 163:sc= -0.112 (180deg=-0.514) USER MOD Single : X 37 ASN : amide:sc= -0.583 K(o=-0.58,f=-1.1) USER MOD Single : X 46 THR OG1 : rot 115:sc= 2.22 USER MOD Single : X 48 GLN : amide:sc= -1.52! C(o=-1.5!,f=-4.2!) USER MOD Single : X 49 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.482 5.985 -1.107 1.00 0.00 N ATOM 65 CA ALA X 6 30.191 7.186 -0.337 1.00 0.00 C ATOM 66 C ALA X 6 29.411 6.831 0.915 1.00 0.00 C ATOM 67 O ALA X 6 28.785 7.689 1.539 1.00 0.00 O ATOM 68 CB ALA X 6 29.411 8.186 -1.179 1.00 0.00 C ATOM 0 HA ALA X 6 31.135 7.645 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.203 9.077 -0.586 1.00 0.00 H new ATOM 0 HB2 ALA X 6 29.999 8.462 -2.054 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.471 7.736 -1.500 1.00 0.00 H new ATOM 74 N ASP X 7 29.518 5.575 1.314 1.00 0.00 N ATOM 75 CA ASP X 7 28.897 5.107 2.539 1.00 0.00 C ATOM 76 C ASP X 7 29.729 5.547 3.720 1.00 0.00 C ATOM 77 O ASP X 7 30.923 5.731 3.579 1.00 0.00 O ATOM 78 CB ASP X 7 28.767 3.580 2.541 1.00 0.00 C ATOM 79 CG ASP X 7 27.526 3.111 1.827 1.00 0.00 C ATOM 80 OD1 ASP X 7 26.419 3.518 2.238 1.00 0.00 O ATOM 81 OD2 ASP X 7 27.651 2.328 0.869 1.00 0.00 O ATOM 0 H ASP X 7 30.033 4.858 0.803 1.00 0.00 H new ATOM 0 HA ASP X 7 27.897 5.535 2.607 1.00 0.00 H new ATOM 0 HB2 ASP X 7 29.645 3.142 2.065 1.00 0.00 H new ATOM 0 HB3 ASP X 7 28.749 3.220 3.570 1.00 0.00 H new ATOM 86 N PRO X 8 29.122 5.683 4.903 1.00 0.00 N ATOM 87 CA PRO X 8 29.840 6.061 6.132 1.00 0.00 C ATOM 88 C PRO X 8 31.143 5.273 6.322 1.00 0.00 C ATOM 89 O PRO X 8 32.080 5.740 6.969 1.00 0.00 O ATOM 90 CB PRO X 8 28.847 5.708 7.241 1.00 0.00 C ATOM 91 CG PRO X 8 27.500 5.772 6.599 1.00 0.00 C ATOM 92 CD PRO X 8 27.692 5.442 5.140 1.00 0.00 C ATOM 0 HA PRO X 8 30.141 7.109 6.117 1.00 0.00 H new ATOM 0 HB2 PRO X 8 29.044 4.714 7.644 1.00 0.00 H new ATOM 0 HB3 PRO X 8 28.920 6.409 8.072 1.00 0.00 H new ATOM 0 HG2 PRO X 8 26.815 5.065 7.068 1.00 0.00 H new ATOM 0 HG3 PRO X 8 27.064 6.764 6.716 1.00 0.00 H new ATOM 0 HD2 PRO X 8 27.421 4.408 4.926 1.00 0.00 H new ATOM 0 HD3 PRO X 8 27.071 6.072 4.504 1.00 0.00 H new ATOM 100 N ARG X 9 31.181 4.078 5.746 1.00 0.00 N ATOM 101 CA ARG X 9 32.340 3.201 5.832 1.00 0.00 C ATOM 102 C ARG X 9 33.307 3.403 4.660 1.00 0.00 C ATOM 103 O ARG X 9 34.505 3.161 4.783 1.00 0.00 O ATOM 104 CB ARG X 9 31.867 1.750 5.830 1.00 0.00 C ATOM 105 CG ARG X 9 30.875 1.430 6.936 1.00 0.00 C ATOM 106 CD ARG X 9 30.249 0.057 6.738 1.00 0.00 C ATOM 107 NE ARG X 9 29.498 -0.028 5.483 1.00 0.00 N ATOM 108 CZ ARG X 9 28.294 0.510 5.296 1.00 0.00 C ATOM 109 NH1 ARG X 9 27.658 1.082 6.312 1.00 0.00 N ATOM 110 NH2 ARG X 9 27.718 0.448 4.104 1.00 0.00 N ATOM 0 H ARG X 9 30.408 3.690 5.206 1.00 0.00 H new ATOM 0 HA ARG X 9 32.870 3.443 6.753 1.00 0.00 H new ATOM 0 HB2 ARG X 9 31.408 1.528 4.867 1.00 0.00 H new ATOM 0 HB3 ARG X 9 32.732 1.095 5.929 1.00 0.00 H new ATOM 0 HG2 ARG X 9 31.380 1.466 7.901 1.00 0.00 H new ATOM 0 HG3 ARG X 9 30.093 2.189 6.957 1.00 0.00 H new ATOM 0 HD2 ARG X 9 31.031 -0.702 6.745 1.00 0.00 H new ATOM 0 HD3 ARG X 9 29.585 -0.162 7.574 1.00 0.00 H new ATOM 0 HE ARG X 9 29.924 -0.530 4.704 1.00 0.00 H new ATOM 0 HH11 ARG X 9 28.092 1.109 7.235 1.00 0.00 H new ATOM 0 HH12 ARG X 9 26.736 1.494 6.169 1.00 0.00 H new ATOM 0 HH21 ARG X 9 28.197 -0.012 3.330 1.00 0.00 H new ATOM 0 HH22 ARG X 9 26.796 0.860 3.961 1.00 0.00 H new ATOM 124 N LEU X 10 32.764 3.712 3.489 1.00 0.00 N ATOM 125 CA LEU X 10 33.556 3.783 2.274 1.00 0.00 C ATOM 126 C LEU X 10 33.941 5.214 1.941 1.00 0.00 C ATOM 127 O LEU X 10 34.979 5.443 1.344 1.00 0.00 O ATOM 128 CB LEU X 10 32.796 3.126 1.125 1.00 0.00 C ATOM 129 CG LEU X 10 32.512 1.636 1.340 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.635 1.083 0.238 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.812 0.852 1.418 1.00 0.00 C ATOM 0 H LEU X 10 31.774 3.918 3.358 1.00 0.00 H new ATOM 0 HA LEU X 10 34.486 3.238 2.433 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.850 3.649 0.982 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.370 3.248 0.206 1.00 0.00 H new ATOM 0 HG LEU X 10 31.979 1.530 2.285 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.450 0.024 0.417 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.686 1.620 0.224 1.00 0.00 H new ATOM 0 HD13 LEU X 10 32.136 1.207 -0.722 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.591 -0.204 1.571 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.368 0.976 0.489 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.410 1.222 2.251 1.00 0.00 H new ATOM 143 N ILE X 11 33.224 6.174 2.500 1.00 0.00 N ATOM 144 CA ILE X 11 33.655 7.562 2.424 1.00 0.00 C ATOM 145 C ILE X 11 34.831 7.750 3.377 1.00 0.00 C ATOM 146 O ILE X 11 35.611 8.693 3.264 1.00 0.00 O ATOM 147 CB ILE X 11 32.511 8.550 2.775 1.00 0.00 C ATOM 148 CG1 ILE X 11 32.903 9.985 2.406 1.00 0.00 C ATOM 149 CG2 ILE X 11 32.146 8.469 4.254 1.00 0.00 C ATOM 150 CD1 ILE X 11 31.837 11.009 2.734 1.00 0.00 C ATOM 0 H ILE X 11 32.351 6.023 3.006 1.00 0.00 H new ATOM 0 HA ILE X 11 33.953 7.782 1.399 1.00 0.00 H new ATOM 0 HB ILE X 11 31.636 8.264 2.192 1.00 0.00 H new ATOM 0 HG12 ILE X 11 33.821 10.248 2.931 1.00 0.00 H new ATOM 0 HG13 ILE X 11 33.122 10.030 1.339 1.00 0.00 H new ATOM 0 HG21 ILE X 11 31.342 9.173 4.469 1.00 0.00 H new ATOM 0 HG22 ILE X 11 31.817 7.458 4.493 1.00 0.00 H new ATOM 0 HG23 ILE X 11 33.018 8.719 4.858 1.00 0.00 H new ATOM 0 HD11 ILE X 11 32.184 12.001 2.445 1.00 0.00 H new ATOM 0 HD12 ILE X 11 30.924 10.771 2.188 1.00 0.00 H new ATOM 0 HD13 ILE X 11 31.634 10.993 3.805 1.00 0.00 H new ATOM 162 N GLU X 12 34.990 6.775 4.262 1.00 0.00 N ATOM 163 CA GLU X 12 36.109 6.741 5.183 1.00 0.00 C ATOM 164 C GLU X 12 37.241 5.884 4.611 1.00 0.00 C ATOM 165 O GLU X 12 38.385 6.326 4.540 1.00 0.00 O ATOM 166 CB GLU X 12 35.644 6.190 6.542 1.00 0.00 C ATOM 167 CG GLU X 12 36.588 6.480 7.706 1.00 0.00 C ATOM 168 CD GLU X 12 37.852 5.650 7.674 1.00 0.00 C ATOM 169 OE1 GLU X 12 37.749 4.409 7.708 1.00 0.00 O ATOM 170 OE2 GLU X 12 38.947 6.241 7.610 1.00 0.00 O ATOM 0 H GLU X 12 34.347 5.989 4.359 1.00 0.00 H new ATOM 0 HA GLU X 12 36.488 7.753 5.325 1.00 0.00 H new ATOM 0 HB2 GLU X 12 34.665 6.610 6.773 1.00 0.00 H new ATOM 0 HB3 GLU X 12 35.516 5.111 6.456 1.00 0.00 H new ATOM 0 HG2 GLU X 12 36.855 7.537 7.693 1.00 0.00 H new ATOM 0 HG3 GLU X 12 36.064 6.295 8.644 1.00 0.00 H new ATOM 177 N SER X 13 36.954 4.607 4.375 1.00 0.00 N ATOM 178 CA SER X 13 38.000 3.650 4.025 1.00 0.00 C ATOM 179 C SER X 13 38.261 3.541 2.520 1.00 0.00 C ATOM 180 O SER X 13 39.364 3.192 2.121 1.00 0.00 O ATOM 181 CB SER X 13 37.650 2.270 4.581 1.00 0.00 C ATOM 182 OG SER X 13 37.450 2.321 5.985 1.00 0.00 O ATOM 0 H SER X 13 36.014 4.213 4.419 1.00 0.00 H new ATOM 0 HA SER X 13 38.918 4.028 4.475 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.748 1.897 4.095 1.00 0.00 H new ATOM 0 HB3 SER X 13 38.451 1.567 4.350 1.00 0.00 H new ATOM 0 HG SER X 13 37.706 3.206 6.320 1.00 0.00 H new ATOM 188 N LEU X 14 37.277 3.834 1.681 1.00 0.00 N ATOM 189 CA LEU X 14 37.480 3.743 0.242 1.00 0.00 C ATOM 190 C LEU X 14 37.907 5.099 -0.266 1.00 0.00 C ATOM 191 O LEU X 14 38.809 5.222 -1.092 1.00 0.00 O ATOM 192 CB LEU X 14 36.193 3.262 -0.453 1.00 0.00 C ATOM 193 CG LEU X 14 36.338 2.809 -1.915 1.00 0.00 C ATOM 194 CD1 LEU X 14 35.195 1.883 -2.295 1.00 0.00 C ATOM 195 CD2 LEU X 14 36.369 3.999 -2.863 1.00 0.00 C ATOM 0 H LEU X 14 36.344 4.132 1.966 1.00 0.00 H new ATOM 0 HA LEU X 14 38.259 3.014 0.017 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.782 2.433 0.123 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.462 4.069 -0.416 1.00 0.00 H new ATOM 0 HG LEU X 14 37.284 2.274 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU X 14 35.310 1.570 -3.333 1.00 0.00 H new ATOM 0 HD12 LEU X 14 35.207 1.006 -1.648 1.00 0.00 H new ATOM 0 HD13 LEU X 14 34.247 2.408 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU X 14 36.472 3.645 -3.889 1.00 0.00 H new ATOM 0 HD22 LEU X 14 35.443 4.565 -2.766 1.00 0.00 H new ATOM 0 HD23 LEU X 14 37.214 4.641 -2.614 1.00 0.00 H new ATOM 207 N SER X 15 37.274 6.126 0.276 1.00 0.00 N ATOM 208 CA SER X 15 37.608 7.484 -0.084 1.00 0.00 C ATOM 209 C SER X 15 38.980 7.871 0.463 1.00 0.00 C ATOM 210 O SER X 15 39.590 8.832 -0.008 1.00 0.00 O ATOM 211 CB SER X 15 36.537 8.458 0.415 1.00 0.00 C ATOM 212 OG SER X 15 36.786 9.783 -0.034 1.00 0.00 O ATOM 0 H SER X 15 36.527 6.040 0.966 1.00 0.00 H new ATOM 0 HA SER X 15 37.645 7.543 -1.172 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.557 8.133 0.065 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.508 8.442 1.505 1.00 0.00 H new ATOM 0 HG SER X 15 36.084 10.379 0.300 1.00 0.00 H new ATOM 218 N GLN X 16 39.470 7.095 1.433 1.00 0.00 N ATOM 219 CA GLN X 16 40.785 7.326 2.025 1.00 0.00 C ATOM 220 C GLN X 16 41.858 7.350 0.947 1.00 0.00 C ATOM 221 O GLN X 16 42.654 8.277 0.877 1.00 0.00 O ATOM 222 CB GLN X 16 41.100 6.240 3.068 1.00 0.00 C ATOM 223 CG GLN X 16 42.350 6.509 3.908 1.00 0.00 C ATOM 224 CD GLN X 16 43.620 5.881 3.346 1.00 0.00 C ATOM 225 OE1 GLN X 16 44.711 6.093 3.874 1.00 0.00 O ATOM 226 NE2 GLN X 16 43.489 5.090 2.288 1.00 0.00 N ATOM 0 H GLN X 16 38.970 6.297 1.825 1.00 0.00 H new ATOM 0 HA GLN X 16 40.774 8.295 2.523 1.00 0.00 H new ATOM 0 HB2 GLN X 16 40.245 6.137 3.736 1.00 0.00 H new ATOM 0 HB3 GLN X 16 41.221 5.286 2.555 1.00 0.00 H new ATOM 0 HG2 GLN X 16 42.495 7.586 3.991 1.00 0.00 H new ATOM 0 HG3 GLN X 16 42.186 6.131 4.917 1.00 0.00 H new ATOM 0 HE21 GLN X 16 42.568 4.937 1.876 1.00 0.00 H new ATOM 0 HE22 GLN X 16 44.309 4.635 1.887 1.00 0.00 H new ATOM 235 N MET X 17 41.866 6.326 0.097 1.00 0.00 N ATOM 236 CA MET X 17 42.840 6.254 -0.980 1.00 0.00 C ATOM 237 C MET X 17 42.303 6.902 -2.244 1.00 0.00 C ATOM 238 O MET X 17 43.078 7.309 -3.110 1.00 0.00 O ATOM 239 CB MET X 17 43.252 4.805 -1.270 1.00 0.00 C ATOM 240 CG MET X 17 42.109 3.893 -1.688 1.00 0.00 C ATOM 241 SD MET X 17 41.166 3.285 -0.282 1.00 0.00 S ATOM 242 CE MET X 17 42.421 2.343 0.581 1.00 0.00 C ATOM 0 H MET X 17 41.214 5.543 0.135 1.00 0.00 H new ATOM 0 HA MET X 17 43.723 6.802 -0.652 1.00 0.00 H new ATOM 0 HB2 MET X 17 44.005 4.806 -2.058 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.723 4.390 -0.379 1.00 0.00 H new ATOM 0 HG2 MET X 17 41.444 4.434 -2.361 1.00 0.00 H new ATOM 0 HG3 MET X 17 42.509 3.047 -2.247 1.00 0.00 H new ATOM 0 HE1 MET X 17 41.943 1.642 1.266 1.00 0.00 H new ATOM 0 HE2 MET X 17 43.023 1.792 -0.141 1.00 0.00 H new ATOM 0 HE3 MET X 17 43.062 3.021 1.145 1.00 0.00 H new ATOM 252 N LEU X 18 40.977 6.974 -2.362 1.00 0.00 N ATOM 253 CA LEU X 18 40.353 7.547 -3.547 1.00 0.00 C ATOM 254 C LEU X 18 40.710 9.025 -3.687 1.00 0.00 C ATOM 255 O LEU X 18 40.975 9.506 -4.784 1.00 0.00 O ATOM 256 CB LEU X 18 38.832 7.370 -3.484 1.00 0.00 C ATOM 257 CG LEU X 18 38.081 7.672 -4.783 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.562 6.761 -5.901 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.583 7.515 -4.578 1.00 0.00 C ATOM 0 H LEU X 18 40.321 6.644 -1.654 1.00 0.00 H new ATOM 0 HA LEU X 18 40.732 7.020 -4.423 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.615 6.343 -3.189 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.440 8.017 -2.699 1.00 0.00 H new ATOM 0 HG LEU X 18 38.286 8.704 -5.068 1.00 0.00 H new ATOM 0 HD11 LEU X 18 38.017 6.990 -6.817 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.628 6.917 -6.064 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.386 5.721 -5.624 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.063 7.733 -5.511 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.363 6.493 -4.271 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.247 8.206 -3.805 1.00 0.00 H new ATOM 271 N SER X 19 40.713 9.739 -2.570 1.00 0.00 N ATOM 272 CA SER X 19 41.034 11.161 -2.578 1.00 0.00 C ATOM 273 C SER X 19 42.487 11.404 -2.154 1.00 0.00 C ATOM 274 O SER X 19 42.890 12.543 -1.922 1.00 0.00 O ATOM 275 CB SER X 19 40.069 11.917 -1.657 1.00 0.00 C ATOM 276 OG SER X 19 40.180 13.324 -1.827 1.00 0.00 O ATOM 0 H SER X 19 40.497 9.359 -1.648 1.00 0.00 H new ATOM 0 HA SER X 19 40.921 11.534 -3.596 1.00 0.00 H new ATOM 0 HB2 SER X 19 39.046 11.604 -1.865 1.00 0.00 H new ATOM 0 HB3 SER X 19 40.277 11.658 -0.619 1.00 0.00 H new ATOM 0 HG SER X 19 41.116 13.560 -1.998 1.00 0.00 H new ATOM 282 N MET X 20 43.269 10.335 -2.039 1.00 0.00 N ATOM 283 CA MET X 20 44.666 10.459 -1.626 1.00 0.00 C ATOM 284 C MET X 20 45.602 10.286 -2.817 1.00 0.00 C ATOM 285 O MET X 20 46.707 10.828 -2.835 1.00 0.00 O ATOM 286 CB MET X 20 45.005 9.421 -0.551 1.00 0.00 C ATOM 287 CG MET X 20 46.372 9.619 0.088 1.00 0.00 C ATOM 288 SD MET X 20 46.486 11.158 1.023 1.00 0.00 S ATOM 289 CE MET X 20 45.311 10.837 2.335 1.00 0.00 C ATOM 0 H MET X 20 42.964 9.379 -2.224 1.00 0.00 H new ATOM 0 HA MET X 20 44.803 11.458 -1.213 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.243 9.456 0.227 1.00 0.00 H new ATOM 0 HB3 MET X 20 44.963 8.426 -0.994 1.00 0.00 H new ATOM 0 HG2 MET X 20 46.584 8.780 0.750 1.00 0.00 H new ATOM 0 HG3 MET X 20 47.136 9.613 -0.689 1.00 0.00 H new ATOM 0 HE1 MET X 20 45.511 11.504 3.173 1.00 0.00 H new ATOM 0 HE2 MET X 20 44.299 11.009 1.967 1.00 0.00 H new ATOM 0 HE3 MET X 20 45.407 9.802 2.664 1.00 0.00 H new ATOM 299 N GLY X 21 45.185 9.478 -3.780 1.00 0.00 N ATOM 300 CA GLY X 21 46.034 9.201 -4.921 1.00 0.00 C ATOM 301 C GLY X 21 46.566 7.789 -4.895 1.00 0.00 C ATOM 302 O GLY X 21 47.735 7.547 -5.206 1.00 0.00 O ATOM 0 H GLY X 21 44.278 9.011 -3.793 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.470 9.360 -5.840 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.868 9.903 -4.933 1.00 0.00 H new ATOM 306 N PHE X 22 45.682 6.842 -4.616 1.00 0.00 N ATOM 307 CA PHE X 22 46.028 5.439 -4.658 1.00 0.00 C ATOM 308 C PHE X 22 45.052 4.736 -5.568 1.00 0.00 C ATOM 309 O PHE X 22 44.101 5.354 -6.050 1.00 0.00 O ATOM 310 CB PHE X 22 45.981 4.809 -3.264 1.00 0.00 C ATOM 311 CG PHE X 22 47.072 5.263 -2.338 1.00 0.00 C ATOM 312 CD1 PHE X 22 48.401 5.055 -2.663 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.769 5.881 -1.136 1.00 0.00 C ATOM 314 CE1 PHE X 22 49.407 5.454 -1.811 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.774 6.284 -0.279 1.00 0.00 C ATOM 316 CZ PHE X 22 49.095 6.068 -0.617 1.00 0.00 C ATOM 0 H PHE X 22 44.713 7.028 -4.357 1.00 0.00 H new ATOM 0 HA PHE X 22 47.047 5.336 -5.032 1.00 0.00 H new ATOM 0 HB2 PHE X 22 45.017 5.037 -2.809 1.00 0.00 H new ATOM 0 HB3 PHE X 22 46.037 3.725 -3.367 1.00 0.00 H new ATOM 0 HD1 PHE X 22 48.653 4.574 -3.597 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.737 6.049 -0.866 1.00 0.00 H new ATOM 0 HE1 PHE X 22 50.440 5.286 -2.078 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.527 6.768 0.655 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.883 6.380 0.053 1.00 0.00 H new ATOM 326 N SER X 23 45.232 3.444 -5.746 1.00 0.00 N ATOM 327 CA SER X 23 44.308 2.663 -6.542 1.00 0.00 C ATOM 328 C SER X 23 44.477 1.196 -6.210 1.00 0.00 C ATOM 329 O SER X 23 45.562 0.778 -5.804 1.00 0.00 O ATOM 330 CB SER X 23 44.553 2.858 -8.046 1.00 0.00 C ATOM 331 OG SER X 23 44.453 4.222 -8.426 1.00 0.00 O ATOM 0 H SER X 23 46.008 2.913 -5.351 1.00 0.00 H new ATOM 0 HA SER X 23 43.298 3.000 -6.309 1.00 0.00 H new ATOM 0 HB2 SER X 23 45.542 2.481 -8.305 1.00 0.00 H new ATOM 0 HB3 SER X 23 43.830 2.270 -8.611 1.00 0.00 H new ATOM 0 HG SER X 23 43.982 4.722 -7.728 1.00 0.00 H new ATOM 337 N ASP X 24 43.474 0.398 -6.525 1.00 0.00 N ATOM 338 CA ASP X 24 43.614 -1.038 -6.401 1.00 0.00 C ATOM 339 C ASP X 24 44.398 -1.582 -7.575 1.00 0.00 C ATOM 340 O ASP X 24 44.494 -0.944 -8.627 1.00 0.00 O ATOM 341 CB ASP X 24 42.259 -1.752 -6.302 1.00 0.00 C ATOM 342 CG ASP X 24 41.332 -1.511 -7.478 1.00 0.00 C ATOM 343 OD1 ASP X 24 41.673 -0.721 -8.375 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.245 -2.115 -7.494 1.00 0.00 O ATOM 0 H ASP X 24 42.566 0.715 -6.864 1.00 0.00 H new ATOM 0 HA ASP X 24 44.151 -1.232 -5.473 1.00 0.00 H new ATOM 0 HB2 ASP X 24 42.434 -2.824 -6.207 1.00 0.00 H new ATOM 0 HB3 ASP X 24 41.758 -1.429 -5.389 1.00 0.00 H new ATOM 349 N GLU X 25 44.935 -2.774 -7.395 1.00 0.00 N ATOM 350 CA GLU X 25 45.691 -3.435 -8.449 1.00 0.00 C ATOM 351 C GLU X 25 44.788 -3.739 -9.641 1.00 0.00 C ATOM 352 O GLU X 25 45.254 -3.848 -10.772 1.00 0.00 O ATOM 353 CB GLU X 25 46.337 -4.722 -7.930 1.00 0.00 C ATOM 354 CG GLU X 25 45.351 -5.845 -7.666 1.00 0.00 C ATOM 355 CD GLU X 25 46.034 -7.148 -7.333 1.00 0.00 C ATOM 356 OE1 GLU X 25 47.264 -7.229 -7.497 1.00 0.00 O ATOM 357 OE2 GLU X 25 45.338 -8.097 -6.932 1.00 0.00 O ATOM 0 H GLU X 25 44.863 -3.307 -6.528 1.00 0.00 H new ATOM 0 HA GLU X 25 46.484 -2.761 -8.773 1.00 0.00 H new ATOM 0 HB2 GLU X 25 47.075 -5.064 -8.655 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.875 -4.500 -7.008 1.00 0.00 H new ATOM 0 HG2 GLU X 25 44.695 -5.562 -6.843 1.00 0.00 H new ATOM 0 HG3 GLU X 25 44.720 -5.984 -8.544 1.00 0.00 H new ATOM 364 N GLY X 26 43.485 -3.766 -9.392 1.00 0.00 N ATOM 365 CA GLY X 26 42.541 -3.929 -10.474 1.00 0.00 C ATOM 366 C GLY X 26 41.319 -4.754 -10.118 1.00 0.00 C ATOM 367 O GLY X 26 40.808 -5.481 -10.970 1.00 0.00 O ATOM 0 H GLY X 26 43.069 -3.678 -8.465 1.00 0.00 H new ATOM 0 HA2 GLY X 26 42.215 -2.944 -10.808 1.00 0.00 H new ATOM 0 HA3 GLY X 26 43.049 -4.399 -11.316 1.00 0.00 H new ATOM 371 N GLY X 27 40.737 -4.544 -8.937 1.00 0.00 N ATOM 372 CA GLY X 27 39.467 -5.194 -8.668 1.00 0.00 C ATOM 373 C GLY X 27 39.150 -5.420 -7.203 1.00 0.00 C ATOM 374 O GLY X 27 38.021 -5.776 -6.873 1.00 0.00 O ATOM 0 H GLY X 27 41.106 -3.958 -8.188 1.00 0.00 H new ATOM 0 HA2 GLY X 27 38.670 -4.593 -9.106 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.456 -6.158 -9.178 1.00 0.00 H new ATOM 378 N TRP X 28 40.138 -5.342 -6.324 1.00 0.00 N ATOM 379 CA TRP X 28 39.889 -5.687 -4.932 1.00 0.00 C ATOM 380 C TRP X 28 39.373 -4.510 -4.108 1.00 0.00 C ATOM 381 O TRP X 28 38.849 -4.726 -3.029 1.00 0.00 O ATOM 382 CB TRP X 28 41.121 -6.299 -4.255 1.00 0.00 C ATOM 383 CG TRP X 28 42.325 -5.424 -4.294 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.403 -5.566 -5.102 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.565 -4.259 -3.501 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.306 -4.565 -4.859 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.808 -3.745 -3.887 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.843 -3.602 -2.507 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.342 -2.603 -3.310 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.372 -2.473 -1.935 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.605 -1.981 -2.340 1.00 0.00 C ATOM 0 H TRP X 28 41.092 -5.052 -6.539 1.00 0.00 H new ATOM 0 HA TRP X 28 39.102 -6.440 -4.963 1.00 0.00 H new ATOM 0 HB2 TRP X 28 40.879 -6.523 -3.216 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.356 -7.247 -4.739 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.532 -6.353 -5.831 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.205 -4.451 -5.328 1.00 0.00 H new ATOM 0 HE3 TRP X 28 40.880 -3.976 -2.191 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.304 -2.219 -3.615 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.822 -1.960 -1.160 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.992 -1.085 -1.878 1.00 0.00 H new ATOM 402 N LEU X 29 39.575 -3.267 -4.552 1.00 0.00 N ATOM 403 CA LEU X 29 39.155 -2.108 -3.738 1.00 0.00 C ATOM 404 C LEU X 29 37.662 -2.182 -3.386 1.00 0.00 C ATOM 405 O LEU X 29 37.219 -1.627 -2.380 1.00 0.00 O ATOM 406 CB LEU X 29 39.485 -0.782 -4.443 1.00 0.00 C ATOM 407 CG LEU X 29 38.945 0.486 -3.772 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.660 0.742 -2.457 1.00 0.00 C ATOM 409 CD2 LEU X 29 39.095 1.685 -4.695 1.00 0.00 C ATOM 0 H LEU X 29 40.013 -3.033 -5.443 1.00 0.00 H new ATOM 0 HA LEU X 29 39.720 -2.143 -2.806 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.569 -0.695 -4.522 1.00 0.00 H new ATOM 0 HB3 LEU X 29 39.094 -0.826 -5.460 1.00 0.00 H new ATOM 0 HG LEU X 29 37.885 0.337 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU X 29 39.262 1.646 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.505 -0.104 -1.788 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.727 0.868 -2.641 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.706 2.575 -4.201 1.00 0.00 H new ATOM 0 HD22 LEU X 29 40.149 1.832 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.538 1.508 -5.615 1.00 0.00 H new ATOM 421 N THR X 30 36.910 -2.945 -4.166 1.00 0.00 N ATOM 422 CA THR X 30 35.501 -3.169 -3.888 1.00 0.00 C ATOM 423 C THR X 30 35.279 -4.399 -2.983 1.00 0.00 C ATOM 424 O THR X 30 34.321 -4.442 -2.208 1.00 0.00 O ATOM 425 CB THR X 30 34.733 -3.298 -5.214 1.00 0.00 C ATOM 426 OG1 THR X 30 33.503 -3.969 -5.036 1.00 0.00 O ATOM 427 CG2 THR X 30 35.501 -4.026 -6.299 1.00 0.00 C ATOM 0 H THR X 30 37.255 -3.421 -5.000 1.00 0.00 H new ATOM 0 HA THR X 30 35.116 -2.311 -3.337 1.00 0.00 H new ATOM 0 HB THR X 30 34.573 -2.269 -5.536 1.00 0.00 H new ATOM 0 HG1 THR X 30 33.038 -4.034 -5.896 1.00 0.00 H new ATOM 0 HG21 THR X 30 34.894 -4.077 -7.203 1.00 0.00 H new ATOM 0 HG22 THR X 30 36.426 -3.490 -6.513 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.736 -5.036 -5.963 1.00 0.00 H new ATOM 435 N ARG X 31 36.144 -5.410 -3.094 1.00 0.00 N ATOM 436 CA ARG X 31 35.996 -6.634 -2.294 1.00 0.00 C ATOM 437 C ARG X 31 36.833 -6.612 -1.009 1.00 0.00 C ATOM 438 O ARG X 31 36.312 -6.897 0.067 1.00 0.00 O ATOM 439 CB ARG X 31 36.346 -7.878 -3.117 1.00 0.00 C ATOM 440 CG ARG X 31 37.475 -7.671 -4.110 1.00 0.00 C ATOM 441 CD ARG X 31 38.176 -8.976 -4.475 1.00 0.00 C ATOM 442 NE ARG X 31 37.244 -10.062 -4.783 1.00 0.00 N ATOM 443 CZ ARG X 31 36.875 -11.000 -3.909 1.00 0.00 C ATOM 444 NH1 ARG X 31 37.369 -11.001 -2.674 1.00 0.00 N ATOM 445 NH2 ARG X 31 36.021 -11.940 -4.281 1.00 0.00 N ATOM 0 H ARG X 31 36.947 -5.409 -3.723 1.00 0.00 H new ATOM 0 HA ARG X 31 34.947 -6.676 -2.002 1.00 0.00 H new ATOM 0 HB2 ARG X 31 36.619 -8.685 -2.437 1.00 0.00 H new ATOM 0 HB3 ARG X 31 35.457 -8.204 -3.657 1.00 0.00 H new ATOM 0 HG2 ARG X 31 37.079 -7.209 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG X 31 38.202 -6.977 -3.689 1.00 0.00 H new ATOM 0 HD2 ARG X 31 38.823 -8.806 -5.335 1.00 0.00 H new ATOM 0 HD3 ARG X 31 38.818 -9.280 -3.648 1.00 0.00 H new ATOM 0 HE ARG X 31 36.853 -10.104 -5.724 1.00 0.00 H new ATOM 0 HH11 ARG X 31 38.034 -10.282 -2.390 1.00 0.00 H new ATOM 0 HH12 ARG X 31 37.083 -11.721 -2.011 1.00 0.00 H new ATOM 0 HH21 ARG X 31 35.649 -11.944 -5.231 1.00 0.00 H new ATOM 0 HH22 ARG X 31 35.735 -12.660 -3.618 1.00 0.00 H new ATOM 459 N LEU X 32 38.130 -6.325 -1.145 1.00 0.00 N ATOM 460 CA LEU X 32 39.080 -6.317 -0.025 1.00 0.00 C ATOM 461 C LEU X 32 38.553 -5.496 1.152 1.00 0.00 C ATOM 462 O LEU X 32 38.566 -5.949 2.298 1.00 0.00 O ATOM 463 CB LEU X 32 40.420 -5.746 -0.531 1.00 0.00 C ATOM 464 CG LEU X 32 41.653 -5.867 0.383 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.576 -4.922 1.570 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.838 -7.294 0.857 1.00 0.00 C ATOM 0 H LEU X 32 38.556 -6.090 -2.042 1.00 0.00 H new ATOM 0 HA LEU X 32 39.218 -7.336 0.337 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.656 -6.237 -1.475 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.270 -4.689 -0.750 1.00 0.00 H new ATOM 0 HG LEU X 32 42.520 -5.580 -0.212 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.466 -5.041 2.188 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.517 -3.894 1.213 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.690 -5.152 2.162 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.716 -7.353 1.501 1.00 0.00 H new ATOM 0 HD22 LEU X 32 40.956 -7.609 1.415 1.00 0.00 H new ATOM 0 HD23 LEU X 32 41.975 -7.948 -0.004 1.00 0.00 H new ATOM 478 N LEU X 33 38.142 -4.267 0.873 1.00 0.00 N ATOM 479 CA LEU X 33 37.675 -3.360 1.919 1.00 0.00 C ATOM 480 C LEU X 33 36.315 -3.775 2.459 1.00 0.00 C ATOM 481 O LEU X 33 35.840 -3.216 3.436 1.00 0.00 O ATOM 482 CB LEU X 33 37.596 -1.921 1.406 1.00 0.00 C ATOM 483 CG LEU X 33 38.938 -1.211 1.223 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.709 -1.787 0.051 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.724 0.276 1.029 1.00 0.00 C ATOM 0 H LEU X 33 38.121 -3.873 -0.067 1.00 0.00 H new ATOM 0 HA LEU X 33 38.403 -3.415 2.728 1.00 0.00 H new ATOM 0 HB2 LEU X 33 37.073 -1.923 0.450 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.989 -1.339 2.100 1.00 0.00 H new ATOM 0 HG LEU X 33 39.528 -1.370 2.126 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.658 -1.262 -0.053 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.898 -2.846 0.225 1.00 0.00 H new ATOM 0 HD13 LEU X 33 39.126 -1.668 -0.862 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.688 0.769 0.900 1.00 0.00 H new ATOM 0 HD22 LEU X 33 38.110 0.443 0.144 1.00 0.00 H new ATOM 0 HD23 LEU X 33 38.220 0.688 1.903 1.00 0.00 H new ATOM 497 N GLN X 34 35.678 -4.735 1.818 1.00 0.00 N ATOM 498 CA GLN X 34 34.365 -5.182 2.253 1.00 0.00 C ATOM 499 C GLN X 34 34.483 -6.394 3.172 1.00 0.00 C ATOM 500 O GLN X 34 33.741 -6.519 4.146 1.00 0.00 O ATOM 501 CB GLN X 34 33.501 -5.512 1.037 1.00 0.00 C ATOM 502 CG GLN X 34 32.165 -4.776 0.999 1.00 0.00 C ATOM 503 CD GLN X 34 32.295 -3.300 0.644 1.00 0.00 C ATOM 504 OE1 GLN X 34 31.307 -2.567 0.633 1.00 0.00 O ATOM 505 NE2 GLN X 34 33.508 -2.854 0.344 1.00 0.00 N ATOM 0 H GLN X 34 36.044 -5.220 0.998 1.00 0.00 H new ATOM 0 HA GLN X 34 33.891 -4.378 2.816 1.00 0.00 H new ATOM 0 HB2 GLN X 34 34.060 -5.273 0.133 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.312 -6.585 1.020 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.513 -5.260 0.272 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.681 -4.867 1.972 1.00 0.00 H new ATOM 0 HE21 GLN X 34 34.305 -3.491 0.363 1.00 0.00 H new ATOM 0 HE22 GLN X 34 33.644 -1.875 0.094 1.00 0.00 H new ATOM 514 N THR X 35 35.415 -7.287 2.854 1.00 0.00 N ATOM 515 CA THR X 35 35.626 -8.496 3.641 1.00 0.00 C ATOM 516 C THR X 35 36.349 -8.190 4.952 1.00 0.00 C ATOM 517 O THR X 35 36.028 -8.759 5.997 1.00 0.00 O ATOM 518 CB THR X 35 36.417 -9.516 2.821 1.00 0.00 C ATOM 519 OG1 THR X 35 37.493 -8.884 2.148 1.00 0.00 O ATOM 520 CG2 THR X 35 35.580 -10.228 1.781 1.00 0.00 C ATOM 0 H THR X 35 36.039 -7.195 2.052 1.00 0.00 H new ATOM 0 HA THR X 35 34.651 -8.914 3.892 1.00 0.00 H new ATOM 0 HB THR X 35 36.775 -10.253 3.540 1.00 0.00 H new ATOM 0 HG1 THR X 35 37.990 -9.550 1.629 1.00 0.00 H new ATOM 0 HG21 THR X 35 36.203 -10.937 1.236 1.00 0.00 H new ATOM 0 HG22 THR X 35 34.767 -10.762 2.272 1.00 0.00 H new ATOM 0 HG23 THR X 35 35.166 -9.498 1.085 1.00 0.00 H new ATOM 528 N LYS X 36 37.323 -7.287 4.891 1.00 0.00 N ATOM 529 CA LYS X 36 38.101 -6.896 6.070 1.00 0.00 C ATOM 530 C LYS X 36 37.335 -5.919 6.962 1.00 0.00 C ATOM 531 O LYS X 36 37.925 -4.973 7.486 1.00 0.00 O ATOM 532 CB LYS X 36 39.435 -6.270 5.653 1.00 0.00 C ATOM 533 CG LYS X 36 40.535 -7.281 5.351 1.00 0.00 C ATOM 534 CD LYS X 36 40.204 -8.155 4.152 1.00 0.00 C ATOM 535 CE LYS X 36 41.301 -9.175 3.895 1.00 0.00 C ATOM 536 NZ LYS X 36 41.634 -9.959 5.117 1.00 0.00 N ATOM 0 H LYS X 36 37.596 -6.807 4.033 1.00 0.00 H new ATOM 0 HA LYS X 36 38.288 -7.804 6.643 1.00 0.00 H new ATOM 0 HB2 LYS X 36 39.273 -5.652 4.770 1.00 0.00 H new ATOM 0 HB3 LYS X 36 39.776 -5.606 6.448 1.00 0.00 H new ATOM 0 HG2 LYS X 36 41.470 -6.752 5.165 1.00 0.00 H new ATOM 0 HG3 LYS X 36 40.694 -7.913 6.225 1.00 0.00 H new ATOM 0 HD2 LYS X 36 39.259 -8.670 4.324 1.00 0.00 H new ATOM 0 HD3 LYS X 36 40.071 -7.530 3.269 1.00 0.00 H new ATOM 0 HE2 LYS X 36 40.985 -9.855 3.103 1.00 0.00 H new ATOM 0 HE3 LYS X 36 42.195 -8.663 3.538 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 42.159 -10.815 4.848 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 42.219 -9.380 5.752 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 40.757 -10.230 5.605 1.00 0.00 H new ATOM 550 N ASN X 37 36.017 -6.137 7.085 1.00 0.00 N ATOM 551 CA ASN X 37 35.111 -5.271 7.858 1.00 0.00 C ATOM 552 C ASN X 37 35.409 -3.790 7.644 1.00 0.00 C ATOM 553 O ASN X 37 35.418 -3.002 8.593 1.00 0.00 O ATOM 554 CB ASN X 37 35.102 -5.615 9.366 1.00 0.00 C ATOM 555 CG ASN X 37 36.471 -5.602 10.026 1.00 0.00 C ATOM 556 OD1 ASN X 37 37.251 -6.544 9.886 1.00 0.00 O ATOM 557 ND2 ASN X 37 36.773 -4.533 10.746 1.00 0.00 N ATOM 0 H ASN X 37 35.544 -6.927 6.646 1.00 0.00 H new ATOM 0 HA ASN X 37 34.111 -5.470 7.473 1.00 0.00 H new ATOM 0 HB2 ASN X 37 34.457 -4.905 9.883 1.00 0.00 H new ATOM 0 HB3 ASN X 37 34.659 -6.602 9.497 1.00 0.00 H new ATOM 0 HD21 ASN X 37 37.680 -4.469 11.209 1.00 0.00 H new ATOM 0 HD22 ASN X 37 36.099 -3.773 10.838 1.00 0.00 H new ATOM 564 N TYR X 38 35.590 -3.427 6.372 1.00 0.00 N ATOM 565 CA TYR X 38 35.827 -2.044 5.956 1.00 0.00 C ATOM 566 C TYR X 38 37.083 -1.480 6.602 1.00 0.00 C ATOM 567 O TYR X 38 37.023 -0.774 7.613 1.00 0.00 O ATOM 568 CB TYR X 38 34.604 -1.167 6.242 1.00 0.00 C ATOM 569 CG TYR X 38 33.346 -1.685 5.574 1.00 0.00 C ATOM 570 CD1 TYR X 38 32.581 -2.682 6.165 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.944 -1.197 4.338 1.00 0.00 C ATOM 572 CE1 TYR X 38 31.449 -3.175 5.547 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.811 -1.684 3.716 1.00 0.00 C ATOM 574 CZ TYR X 38 31.070 -2.672 4.324 1.00 0.00 C ATOM 575 OH TYR X 38 29.944 -3.160 3.703 1.00 0.00 O ATOM 0 H TYR X 38 35.576 -4.090 5.597 1.00 0.00 H new ATOM 0 HA TYR X 38 35.989 -2.042 4.878 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.444 -1.114 7.319 1.00 0.00 H new ATOM 0 HB3 TYR X 38 34.801 -0.152 5.899 1.00 0.00 H new ATOM 0 HD1 TYR X 38 32.877 -3.079 7.125 1.00 0.00 H new ATOM 0 HD2 TYR X 38 33.526 -0.425 3.856 1.00 0.00 H new ATOM 0 HE1 TYR X 38 30.865 -3.950 6.021 1.00 0.00 H new ATOM 0 HE2 TYR X 38 31.508 -1.291 2.757 1.00 0.00 H new ATOM 0 HH TYR X 38 29.816 -2.698 2.848 1.00 0.00 H new ATOM 585 N ASP X 39 38.230 -1.870 6.056 1.00 0.00 N ATOM 586 CA ASP X 39 39.511 -1.476 6.636 1.00 0.00 C ATOM 587 C ASP X 39 40.493 -1.004 5.576 1.00 0.00 C ATOM 588 O ASP X 39 40.731 -1.696 4.585 1.00 0.00 O ATOM 589 CB ASP X 39 40.125 -2.651 7.394 1.00 0.00 C ATOM 590 CG ASP X 39 41.157 -2.223 8.408 1.00 0.00 C ATOM 591 OD1 ASP X 39 41.354 -1.005 8.585 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.764 -3.106 9.038 1.00 0.00 O ATOM 0 H ASP X 39 38.301 -2.452 5.222 1.00 0.00 H new ATOM 0 HA ASP X 39 39.317 -0.647 7.316 1.00 0.00 H new ATOM 0 HB2 ASP X 39 39.333 -3.203 7.900 1.00 0.00 H new ATOM 0 HB3 ASP X 39 40.586 -3.335 6.681 1.00 0.00 H new ATOM 597 N ILE X 40 41.210 0.060 5.901 1.00 0.00 N ATOM 598 CA ILE X 40 42.340 0.490 5.099 1.00 0.00 C ATOM 599 C ILE X 40 43.611 -0.177 5.596 1.00 0.00 C ATOM 600 O ILE X 40 44.652 -0.118 4.948 1.00 0.00 O ATOM 601 CB ILE X 40 42.536 2.024 5.105 1.00 0.00 C ATOM 602 CG1 ILE X 40 42.443 2.605 6.522 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.523 2.688 4.194 1.00 0.00 C ATOM 604 CD1 ILE X 40 41.029 2.907 6.982 1.00 0.00 C ATOM 0 H ILE X 40 41.027 0.642 6.718 1.00 0.00 H new ATOM 0 HA ILE X 40 42.126 0.192 4.073 1.00 0.00 H new ATOM 0 HB ILE X 40 43.539 2.229 4.732 1.00 0.00 H new ATOM 0 HG12 ILE X 40 42.897 1.902 7.221 1.00 0.00 H new ATOM 0 HG13 ILE X 40 43.030 3.522 6.565 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.673 3.768 4.208 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.651 2.317 3.177 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.516 2.457 4.541 1.00 0.00 H new ATOM 0 HD11 ILE X 40 41.054 3.314 7.993 1.00 0.00 H new ATOM 0 HD12 ILE X 40 40.575 3.635 6.309 1.00 0.00 H new ATOM 0 HD13 ILE X 40 40.440 1.990 6.975 1.00 0.00 H new ATOM 616 N GLY X 41 43.511 -0.836 6.743 1.00 0.00 N ATOM 617 CA GLY X 41 44.651 -1.530 7.301 1.00 0.00 C ATOM 618 C GLY X 41 45.137 -2.641 6.404 1.00 0.00 C ATOM 619 O GLY X 41 46.338 -2.873 6.270 1.00 0.00 O ATOM 0 H GLY X 41 42.657 -0.901 7.297 1.00 0.00 H new ATOM 0 HA2 GLY X 41 45.461 -0.820 7.468 1.00 0.00 H new ATOM 0 HA3 GLY X 41 44.383 -1.942 8.274 1.00 0.00 H new ATOM 623 N ALA X 42 44.197 -3.274 5.730 1.00 0.00 N ATOM 624 CA ALA X 42 44.517 -4.314 4.766 1.00 0.00 C ATOM 625 C ALA X 42 44.496 -3.758 3.353 1.00 0.00 C ATOM 626 O ALA X 42 44.998 -4.383 2.423 1.00 0.00 O ATOM 627 CB ALA X 42 43.550 -5.479 4.896 1.00 0.00 C ATOM 0 H ALA X 42 43.200 -3.086 5.832 1.00 0.00 H new ATOM 0 HA ALA X 42 45.523 -4.678 4.976 1.00 0.00 H new ATOM 0 HB1 ALA X 42 43.806 -6.247 4.166 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.616 -5.896 5.901 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.533 -5.130 4.714 1.00 0.00 H new ATOM 633 N ALA X 43 43.907 -2.581 3.201 1.00 0.00 N ATOM 634 CA ALA X 43 43.814 -1.936 1.897 1.00 0.00 C ATOM 635 C ALA X 43 45.145 -1.314 1.495 1.00 0.00 C ATOM 636 O ALA X 43 45.525 -1.346 0.328 1.00 0.00 O ATOM 637 CB ALA X 43 42.721 -0.883 1.904 1.00 0.00 C ATOM 0 H ALA X 43 43.486 -2.052 3.964 1.00 0.00 H new ATOM 0 HA ALA X 43 43.562 -2.700 1.161 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.664 -0.411 0.923 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.765 -1.352 2.136 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.947 -0.129 2.657 1.00 0.00 H new ATOM 643 N LEU X 44 45.869 -0.781 2.473 1.00 0.00 N ATOM 644 CA LEU X 44 47.184 -0.197 2.219 1.00 0.00 C ATOM 645 C LEU X 44 48.184 -1.284 1.873 1.00 0.00 C ATOM 646 O LEU X 44 49.072 -1.082 1.047 1.00 0.00 O ATOM 647 CB LEU X 44 47.679 0.601 3.431 1.00 0.00 C ATOM 648 CG LEU X 44 47.257 2.075 3.468 1.00 0.00 C ATOM 649 CD1 LEU X 44 45.751 2.214 3.358 1.00 0.00 C ATOM 650 CD2 LEU X 44 47.757 2.735 4.740 1.00 0.00 C ATOM 0 H LEU X 44 45.570 -0.740 3.447 1.00 0.00 H new ATOM 0 HA LEU X 44 47.090 0.486 1.375 1.00 0.00 H new ATOM 0 HB2 LEU X 44 47.317 0.115 4.337 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.768 0.552 3.456 1.00 0.00 H new ATOM 0 HG LEU X 44 47.706 2.577 2.611 1.00 0.00 H new ATOM 0 HD11 LEU X 44 45.480 3.269 3.387 1.00 0.00 H new ATOM 0 HD12 LEU X 44 45.413 1.778 2.418 1.00 0.00 H new ATOM 0 HD13 LEU X 44 45.276 1.694 4.190 1.00 0.00 H new ATOM 0 HD21 LEU X 44 47.450 3.781 4.752 1.00 0.00 H new ATOM 0 HD22 LEU X 44 47.336 2.223 5.605 1.00 0.00 H new ATOM 0 HD23 LEU X 44 48.845 2.676 4.777 1.00 0.00 H new ATOM 662 N ASP X 45 47.988 -2.453 2.470 1.00 0.00 N ATOM 663 CA ASP X 45 48.823 -3.618 2.201 1.00 0.00 C ATOM 664 C ASP X 45 48.742 -4.027 0.731 1.00 0.00 C ATOM 665 O ASP X 45 49.664 -4.634 0.196 1.00 0.00 O ATOM 666 CB ASP X 45 48.378 -4.783 3.091 1.00 0.00 C ATOM 667 CG ASP X 45 49.094 -6.073 2.768 1.00 0.00 C ATOM 668 OD1 ASP X 45 50.328 -6.125 2.920 1.00 0.00 O ATOM 669 OD2 ASP X 45 48.419 -7.039 2.361 1.00 0.00 O ATOM 0 H ASP X 45 47.248 -2.621 3.152 1.00 0.00 H new ATOM 0 HA ASP X 45 49.858 -3.359 2.423 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.556 -4.525 4.135 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.304 -4.931 2.978 1.00 0.00 H new ATOM 674 N THR X 46 47.592 -3.803 0.121 1.00 0.00 N ATOM 675 CA THR X 46 47.367 -4.267 -1.235 1.00 0.00 C ATOM 676 C THR X 46 47.587 -3.185 -2.307 1.00 0.00 C ATOM 677 O THR X 46 47.865 -3.528 -3.457 1.00 0.00 O ATOM 678 CB THR X 46 45.963 -4.865 -1.350 1.00 0.00 C ATOM 679 OG1 THR X 46 45.000 -3.991 -0.797 1.00 0.00 O ATOM 680 CG2 THR X 46 45.818 -6.197 -0.651 1.00 0.00 C ATOM 0 H THR X 46 46.805 -3.307 0.539 1.00 0.00 H new ATOM 0 HA THR X 46 48.117 -5.033 -1.432 1.00 0.00 H new ATOM 0 HB THR X 46 45.802 -5.012 -2.418 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.399 -3.677 -1.504 1.00 0.00 H new ATOM 0 HG21 THR X 46 44.798 -6.563 -0.773 1.00 0.00 H new ATOM 0 HG22 THR X 46 46.515 -6.914 -1.085 1.00 0.00 H new ATOM 0 HG23 THR X 46 46.036 -6.077 0.410 1.00 0.00 H new ATOM 688 N ILE X 47 47.274 -1.909 -2.013 1.00 0.00 N ATOM 689 CA ILE X 47 47.260 -0.903 -3.089 1.00 0.00 C ATOM 690 C ILE X 47 48.641 -0.653 -3.683 1.00 0.00 C ATOM 691 O ILE X 47 48.755 -0.465 -4.886 1.00 0.00 O ATOM 692 CB ILE X 47 46.746 0.484 -2.601 1.00 0.00 C ATOM 693 CG1 ILE X 47 47.208 0.766 -1.167 1.00 0.00 C ATOM 694 CG2 ILE X 47 45.234 0.618 -2.716 1.00 0.00 C ATOM 695 CD1 ILE X 47 46.718 2.090 -0.622 1.00 0.00 C ATOM 0 H ILE X 47 47.038 -1.562 -1.084 1.00 0.00 H new ATOM 0 HA ILE X 47 46.590 -1.328 -3.837 1.00 0.00 H new ATOM 0 HB ILE X 47 47.184 1.232 -3.262 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.859 -0.036 -0.517 1.00 0.00 H new ATOM 0 HG13 ILE X 47 48.297 0.750 -1.135 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.928 1.603 -2.363 1.00 0.00 H new ATOM 0 HG22 ILE X 47 44.936 0.497 -3.758 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.754 -0.150 -2.110 1.00 0.00 H new ATOM 0 HD11 ILE X 47 47.083 2.222 0.396 1.00 0.00 H new ATOM 0 HD12 ILE X 47 47.089 2.901 -1.249 1.00 0.00 H new ATOM 0 HD13 ILE X 47 45.628 2.102 -0.621 1.00 0.00 H new ATOM 707 N GLN X 48 49.678 -0.713 -2.857 1.00 0.00 N ATOM 708 CA GLN X 48 51.057 -0.510 -3.316 1.00 0.00 C ATOM 709 C GLN X 48 52.042 -0.949 -2.244 1.00 0.00 C ATOM 710 O GLN X 48 53.117 -1.459 -2.550 1.00 0.00 O ATOM 711 CB GLN X 48 51.327 0.972 -3.659 1.00 0.00 C ATOM 712 CG GLN X 48 50.907 1.391 -5.066 1.00 0.00 C ATOM 713 CD GLN X 48 49.787 2.420 -5.076 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.969 3.554 -4.636 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.618 2.025 -5.574 1.00 0.00 N ATOM 0 H GLN X 48 49.595 -0.902 -1.858 1.00 0.00 H new ATOM 0 HA GLN X 48 51.189 -1.111 -4.215 1.00 0.00 H new ATOM 0 HB2 GLN X 48 50.803 1.599 -2.937 1.00 0.00 H new ATOM 0 HB3 GLN X 48 52.392 1.170 -3.539 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.771 1.799 -5.590 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.586 0.509 -5.620 1.00 0.00 H new ATOM 0 HE21 GLN X 48 48.510 1.075 -5.929 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.830 2.672 -5.601 1.00 0.00 H new ATOM 724 N TYR X 49 51.666 -0.734 -0.987 1.00 0.00 N ATOM 725 CA TYR X 49 52.508 -1.098 0.146 1.00 0.00 C ATOM 726 C TYR X 49 52.482 -2.607 0.350 1.00 0.00 C ATOM 727 O TYR X 49 51.899 -3.332 -0.451 1.00 0.00 O ATOM 728 CB TYR X 49 52.014 -0.384 1.411 1.00 0.00 C ATOM 729 CG TYR X 49 51.970 1.119 1.279 1.00 0.00 C ATOM 730 CD1 TYR X 49 53.128 1.849 1.051 1.00 0.00 C ATOM 731 CD2 TYR X 49 50.768 1.807 1.376 1.00 0.00 C ATOM 732 CE1 TYR X 49 53.091 3.221 0.926 1.00 0.00 C ATOM 733 CE2 TYR X 49 50.723 3.180 1.252 1.00 0.00 C ATOM 734 CZ TYR X 49 51.887 3.881 1.026 1.00 0.00 C ATOM 735 OH TYR X 49 51.848 5.249 0.903 1.00 0.00 O ATOM 0 H TYR X 49 50.777 -0.306 -0.727 1.00 0.00 H new ATOM 0 HA TYR X 49 53.534 -0.789 -0.057 1.00 0.00 H new ATOM 0 HB2 TYR X 49 51.017 -0.748 1.657 1.00 0.00 H new ATOM 0 HB3 TYR X 49 52.665 -0.648 2.245 1.00 0.00 H new ATOM 0 HD1 TYR X 49 54.074 1.334 0.970 1.00 0.00 H new ATOM 0 HD2 TYR X 49 49.854 1.259 1.551 1.00 0.00 H new ATOM 0 HE1 TYR X 49 54.001 3.775 0.751 1.00 0.00 H new ATOM 0 HE2 TYR X 49 49.781 3.702 1.332 1.00 0.00 H new ATOM 0 HH TYR X 49 52.571 5.545 0.311 1.00 0.00 H new