USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 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 :FLIP amide:sc= -0.296 F(o=-0.36!,f=0.6) USER MOD Set 1.2: X 38 TYR OH : rot 150:sc= 0.896 USER MOD Set 2.1: X 16 GLN :FLIP amide:sc= -2.54 F(o=-4.2!,f=-2.8) USER MOD Set 2.2: X 17 MET CE :methyl 143:sc= -0.26 (180deg=-1.08) USER MOD Single : X 13 SER OG : rot 120:sc= -1.08 USER MOD Single : X 15 SER OG : rot 150:sc= 0 USER MOD Single : X 19 SER OG : rot -81:sc= 1.26 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 180:sc= -0.0213 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 35 THR OG1 : rot 86:sc= 0.681 USER MOD Single : X 36 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0383) USER MOD Single : X 37 ASN : amide:sc= -0.969 X(o=-0.97,f=-0.7) USER MOD Single : X 46 THR OG1 : rot 117:sc= 1.42 USER MOD Single : X 48 GLN : amide:sc= -1.12 K(o=-1.1,f=-2.3!) USER MOD Single : X 49 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.261 6.720 -1.435 1.00 0.00 N ATOM 65 CA ALA X 6 30.183 7.801 -0.457 1.00 0.00 C ATOM 66 C ALA X 6 29.355 7.371 0.743 1.00 0.00 C ATOM 67 O ALA X 6 28.705 8.189 1.396 1.00 0.00 O ATOM 68 CB ALA X 6 29.590 9.053 -1.087 1.00 0.00 C ATOM 0 HA ALA X 6 31.193 8.031 -0.119 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.540 9.847 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA X 6 30.218 9.374 -1.918 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.587 8.836 -1.453 1.00 0.00 H new ATOM 74 N ASP X 7 29.421 6.085 1.047 1.00 0.00 N ATOM 75 CA ASP X 7 28.728 5.516 2.192 1.00 0.00 C ATOM 76 C ASP X 7 29.438 5.939 3.455 1.00 0.00 C ATOM 77 O ASP X 7 30.649 6.094 3.434 1.00 0.00 O ATOM 78 CB ASP X 7 28.729 3.983 2.137 1.00 0.00 C ATOM 79 CG ASP X 7 28.369 3.423 0.782 1.00 0.00 C ATOM 80 OD1 ASP X 7 29.130 3.656 -0.175 1.00 0.00 O ATOM 81 OD2 ASP X 7 27.344 2.722 0.687 1.00 0.00 O ATOM 0 H ASP X 7 29.957 5.406 0.507 1.00 0.00 H new ATOM 0 HA ASP X 7 27.698 5.872 2.177 1.00 0.00 H new ATOM 0 HB2 ASP X 7 29.717 3.619 2.420 1.00 0.00 H new ATOM 0 HB3 ASP X 7 28.025 3.601 2.876 1.00 0.00 H new ATOM 86 N PRO X 8 28.754 5.946 4.612 1.00 0.00 N ATOM 87 CA PRO X 8 29.436 6.125 5.901 1.00 0.00 C ATOM 88 C PRO X 8 30.550 5.084 6.083 1.00 0.00 C ATOM 89 O PRO X 8 31.412 5.218 6.944 1.00 0.00 O ATOM 90 CB PRO X 8 28.327 5.909 6.940 1.00 0.00 C ATOM 91 CG PRO X 8 27.044 6.031 6.184 1.00 0.00 C ATOM 92 CD PRO X 8 27.339 5.579 4.781 1.00 0.00 C ATOM 0 HA PRO X 8 29.914 7.101 5.986 1.00 0.00 H new ATOM 0 HB2 PRO X 8 28.414 4.929 7.410 1.00 0.00 H new ATOM 0 HB3 PRO X 8 28.385 6.651 7.737 1.00 0.00 H new ATOM 0 HG2 PRO X 8 26.266 5.416 6.636 1.00 0.00 H new ATOM 0 HG3 PRO X 8 26.683 7.059 6.194 1.00 0.00 H new ATOM 0 HD2 PRO X 8 27.182 4.507 4.660 1.00 0.00 H new ATOM 0 HD3 PRO X 8 26.701 6.079 4.052 1.00 0.00 H new ATOM 100 N ARG X 9 30.531 4.073 5.213 1.00 0.00 N ATOM 101 CA ARG X 9 31.532 3.016 5.190 1.00 0.00 C ATOM 102 C ARG X 9 32.704 3.353 4.255 1.00 0.00 C ATOM 103 O ARG X 9 33.865 3.126 4.597 1.00 0.00 O ATOM 104 CB ARG X 9 30.873 1.715 4.720 1.00 0.00 C ATOM 105 CG ARG X 9 29.700 1.279 5.585 1.00 0.00 C ATOM 106 CD ARG X 9 28.438 1.054 4.759 1.00 0.00 C ATOM 107 NE ARG X 9 28.637 0.079 3.688 1.00 0.00 N ATOM 108 CZ ARG X 9 27.658 -0.367 2.900 1.00 0.00 C ATOM 109 NH1 ARG X 9 26.415 0.059 3.070 1.00 0.00 N ATOM 110 NH2 ARG X 9 27.924 -1.245 1.945 1.00 0.00 N ATOM 0 H ARG X 9 29.811 3.968 4.499 1.00 0.00 H new ATOM 0 HA ARG X 9 31.930 2.908 6.199 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.529 1.842 3.693 1.00 0.00 H new ATOM 0 HB3 ARG X 9 31.621 0.922 4.710 1.00 0.00 H new ATOM 0 HG2 ARG X 9 29.958 0.360 6.111 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.507 2.037 6.344 1.00 0.00 H new ATOM 0 HD2 ARG X 9 27.636 0.712 5.413 1.00 0.00 H new ATOM 0 HD3 ARG X 9 28.116 2.002 4.328 1.00 0.00 H new ATOM 0 HE ARG X 9 29.579 -0.281 3.535 1.00 0.00 H new ATOM 0 HH11 ARG X 9 26.203 0.732 3.807 1.00 0.00 H new ATOM 0 HH12 ARG X 9 25.670 -0.286 2.464 1.00 0.00 H new ATOM 0 HH21 ARG X 9 28.878 -1.580 1.812 1.00 0.00 H new ATOM 0 HH22 ARG X 9 27.175 -1.586 1.343 1.00 0.00 H new ATOM 124 N LEU X 10 32.392 3.770 3.025 1.00 0.00 N ATOM 125 CA LEU X 10 33.413 3.977 2.008 1.00 0.00 C ATOM 126 C LEU X 10 33.826 5.436 1.891 1.00 0.00 C ATOM 127 O LEU X 10 34.917 5.724 1.428 1.00 0.00 O ATOM 128 CB LEU X 10 32.931 3.457 0.652 1.00 0.00 C ATOM 129 CG LEU X 10 32.829 1.934 0.546 1.00 0.00 C ATOM 130 CD1 LEU X 10 32.391 1.517 -0.848 1.00 0.00 C ATOM 131 CD2 LEU X 10 34.159 1.286 0.897 1.00 0.00 C ATOM 0 H LEU X 10 31.441 3.969 2.715 1.00 0.00 H new ATOM 0 HA LEU X 10 34.292 3.413 2.320 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.952 3.888 0.441 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.611 3.816 -0.121 1.00 0.00 H new ATOM 0 HG LEU X 10 32.076 1.594 1.257 1.00 0.00 H new ATOM 0 HD11 LEU X 10 32.326 0.430 -0.899 1.00 0.00 H new ATOM 0 HD12 LEU X 10 31.415 1.950 -1.067 1.00 0.00 H new ATOM 0 HD13 LEU X 10 33.118 1.871 -1.579 1.00 0.00 H new ATOM 0 HD21 LEU X 10 34.068 0.203 0.816 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.928 1.638 0.209 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.435 1.552 1.917 1.00 0.00 H new ATOM 143 N ILE X 11 33.018 6.344 2.410 1.00 0.00 N ATOM 144 CA ILE X 11 33.394 7.752 2.457 1.00 0.00 C ATOM 145 C ILE X 11 34.577 7.919 3.417 1.00 0.00 C ATOM 146 O ILE X 11 35.382 8.843 3.302 1.00 0.00 O ATOM 147 CB ILE X 11 32.186 8.638 2.883 1.00 0.00 C ATOM 148 CG1 ILE X 11 32.087 9.892 2.005 1.00 0.00 C ATOM 149 CG2 ILE X 11 32.258 9.027 4.356 1.00 0.00 C ATOM 150 CD1 ILE X 11 33.226 10.871 2.186 1.00 0.00 C ATOM 0 H ILE X 11 32.100 6.136 2.804 1.00 0.00 H new ATOM 0 HA ILE X 11 33.694 8.082 1.462 1.00 0.00 H new ATOM 0 HB ILE X 11 31.286 8.040 2.741 1.00 0.00 H new ATOM 0 HG12 ILE X 11 32.049 9.587 0.959 1.00 0.00 H new ATOM 0 HG13 ILE X 11 31.148 10.401 2.223 1.00 0.00 H new ATOM 0 HG21 ILE X 11 31.397 9.644 4.612 1.00 0.00 H new ATOM 0 HG22 ILE X 11 32.254 8.127 4.971 1.00 0.00 H new ATOM 0 HG23 ILE X 11 33.174 9.588 4.540 1.00 0.00 H new ATOM 0 HD11 ILE X 11 33.077 11.728 1.529 1.00 0.00 H new ATOM 0 HD12 ILE X 11 33.254 11.209 3.222 1.00 0.00 H new ATOM 0 HD13 ILE X 11 34.168 10.383 1.938 1.00 0.00 H new ATOM 162 N GLU X 12 34.727 6.947 4.302 1.00 0.00 N ATOM 163 CA GLU X 12 35.859 6.913 5.213 1.00 0.00 C ATOM 164 C GLU X 12 36.993 6.043 4.669 1.00 0.00 C ATOM 165 O GLU X 12 38.167 6.356 4.866 1.00 0.00 O ATOM 166 CB GLU X 12 35.420 6.393 6.582 1.00 0.00 C ATOM 167 CG GLU X 12 34.292 7.198 7.207 1.00 0.00 C ATOM 168 CD GLU X 12 33.902 6.686 8.573 1.00 0.00 C ATOM 169 OE1 GLU X 12 34.464 5.664 9.005 1.00 0.00 O ATOM 170 OE2 GLU X 12 33.034 7.303 9.213 1.00 0.00 O ATOM 0 H GLU X 12 34.077 6.169 4.409 1.00 0.00 H new ATOM 0 HA GLU X 12 36.232 7.932 5.313 1.00 0.00 H new ATOM 0 HB2 GLU X 12 35.102 5.355 6.482 1.00 0.00 H new ATOM 0 HB3 GLU X 12 36.277 6.400 7.256 1.00 0.00 H new ATOM 0 HG2 GLU X 12 34.596 8.242 7.287 1.00 0.00 H new ATOM 0 HG3 GLU X 12 33.423 7.169 6.550 1.00 0.00 H new ATOM 177 N SER X 13 36.640 4.859 4.174 1.00 0.00 N ATOM 178 CA SER X 13 37.640 3.850 3.838 1.00 0.00 C ATOM 179 C SER X 13 38.068 3.891 2.362 1.00 0.00 C ATOM 180 O SER X 13 39.236 3.676 2.046 1.00 0.00 O ATOM 181 CB SER X 13 37.092 2.463 4.189 1.00 0.00 C ATOM 182 OG SER X 13 38.117 1.488 4.213 1.00 0.00 O ATOM 0 H SER X 13 35.676 4.576 3.998 1.00 0.00 H new ATOM 0 HA SER X 13 38.533 4.069 4.423 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.602 2.500 5.162 1.00 0.00 H new ATOM 0 HB3 SER X 13 36.333 2.176 3.461 1.00 0.00 H new ATOM 0 HG SER X 13 38.167 1.088 5.106 1.00 0.00 H new ATOM 188 N LEU X 14 37.142 4.181 1.455 1.00 0.00 N ATOM 189 CA LEU X 14 37.470 4.245 0.041 1.00 0.00 C ATOM 190 C LEU X 14 37.824 5.663 -0.338 1.00 0.00 C ATOM 191 O LEU X 14 38.741 5.902 -1.115 1.00 0.00 O ATOM 192 CB LEU X 14 36.292 3.752 -0.808 1.00 0.00 C ATOM 193 CG LEU X 14 36.429 3.971 -2.319 1.00 0.00 C ATOM 194 CD1 LEU X 14 37.655 3.256 -2.863 1.00 0.00 C ATOM 195 CD2 LEU X 14 35.174 3.502 -3.040 1.00 0.00 C ATOM 0 H LEU X 14 36.165 4.374 1.674 1.00 0.00 H new ATOM 0 HA LEU X 14 38.326 3.598 -0.149 1.00 0.00 H new ATOM 0 HB2 LEU X 14 36.155 2.686 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.386 4.253 -0.467 1.00 0.00 H new ATOM 0 HG LEU X 14 36.554 5.039 -2.497 1.00 0.00 H new ATOM 0 HD11 LEU X 14 37.729 3.427 -3.937 1.00 0.00 H new ATOM 0 HD12 LEU X 14 38.549 3.641 -2.371 1.00 0.00 H new ATOM 0 HD13 LEU X 14 37.567 2.187 -2.671 1.00 0.00 H new ATOM 0 HD21 LEU X 14 35.288 3.665 -4.112 1.00 0.00 H new ATOM 0 HD22 LEU X 14 35.020 2.440 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU X 14 34.314 4.065 -2.677 1.00 0.00 H new ATOM 207 N SER X 15 37.037 6.597 0.160 1.00 0.00 N ATOM 208 CA SER X 15 37.206 7.989 -0.192 1.00 0.00 C ATOM 209 C SER X 15 38.580 8.520 0.229 1.00 0.00 C ATOM 210 O SER X 15 39.099 9.461 -0.374 1.00 0.00 O ATOM 211 CB SER X 15 36.088 8.836 0.420 1.00 0.00 C ATOM 212 OG SER X 15 36.183 10.193 0.024 1.00 0.00 O ATOM 0 H SER X 15 36.273 6.414 0.811 1.00 0.00 H new ATOM 0 HA SER X 15 37.148 8.063 -1.278 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.121 8.435 0.117 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.135 8.770 1.507 1.00 0.00 H new ATOM 0 HG SER X 15 35.287 10.590 -0.002 1.00 0.00 H new ATOM 218 N GLN X 16 39.185 7.909 1.251 1.00 0.00 N ATOM 219 CA GLN X 16 40.502 8.344 1.701 1.00 0.00 C ATOM 220 C GLN X 16 41.589 7.931 0.710 1.00 0.00 C ATOM 221 O GLN X 16 42.578 8.636 0.543 1.00 0.00 O ATOM 222 CB GLN X 16 40.807 7.819 3.116 1.00 0.00 C ATOM 223 CG GLN X 16 40.970 6.306 3.232 1.00 0.00 C ATOM 224 CD GLN X 16 42.399 5.853 2.994 1.00 0.00 C ATOM 225 OE1 GLN X 16 42.579 4.888 2.105 1.00 0.00 O flip ATOM 226 NE2 GLN X 16 43.330 6.359 3.615 1.00 0.00 N flip ATOM 0 H GLN X 16 38.790 7.126 1.772 1.00 0.00 H new ATOM 0 HA GLN X 16 40.494 9.433 1.747 1.00 0.00 H new ATOM 0 HB2 GLN X 16 41.721 8.294 3.472 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.004 8.133 3.783 1.00 0.00 H new ATOM 0 HG2 GLN X 16 40.651 5.985 4.224 1.00 0.00 H new ATOM 0 HG3 GLN X 16 40.313 5.817 2.512 1.00 0.00 H new ATOM 0 HE21 GLN X 16 43.149 7.100 4.292 1.00 0.00 H new ATOM 0 HE22 GLN X 16 44.285 6.038 3.454 1.00 0.00 H new ATOM 235 N MET X 17 41.391 6.815 0.015 1.00 0.00 N ATOM 236 CA MET X 17 42.361 6.381 -0.984 1.00 0.00 C ATOM 237 C MET X 17 42.015 6.966 -2.343 1.00 0.00 C ATOM 238 O MET X 17 42.897 7.201 -3.169 1.00 0.00 O ATOM 239 CB MET X 17 42.447 4.848 -1.059 1.00 0.00 C ATOM 240 CG MET X 17 41.162 4.163 -1.494 1.00 0.00 C ATOM 241 SD MET X 17 41.306 2.367 -1.534 1.00 0.00 S ATOM 242 CE MET X 17 41.637 2.012 0.191 1.00 0.00 C ATOM 0 H MET X 17 40.582 6.204 0.122 1.00 0.00 H new ATOM 0 HA MET X 17 43.341 6.750 -0.682 1.00 0.00 H new ATOM 0 HB2 MET X 17 43.242 4.575 -1.753 1.00 0.00 H new ATOM 0 HB3 MET X 17 42.734 4.465 -0.080 1.00 0.00 H new ATOM 0 HG2 MET X 17 40.358 4.443 -0.813 1.00 0.00 H new ATOM 0 HG3 MET X 17 40.881 4.522 -2.484 1.00 0.00 H new ATOM 0 HE1 MET X 17 41.134 1.087 0.475 1.00 0.00 H new ATOM 0 HE2 MET X 17 42.711 1.902 0.340 1.00 0.00 H new ATOM 0 HE3 MET X 17 41.267 2.831 0.808 1.00 0.00 H new ATOM 252 N LEU X 18 40.729 7.230 -2.557 1.00 0.00 N ATOM 253 CA LEU X 18 40.265 7.820 -3.804 1.00 0.00 C ATOM 254 C LEU X 18 40.840 9.223 -3.987 1.00 0.00 C ATOM 255 O LEU X 18 41.021 9.695 -5.110 1.00 0.00 O ATOM 256 CB LEU X 18 38.735 7.870 -3.812 1.00 0.00 C ATOM 257 CG LEU X 18 38.090 8.228 -5.153 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.449 7.196 -6.210 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.582 8.328 -5.003 1.00 0.00 C ATOM 0 H LEU X 18 39.990 7.043 -1.879 1.00 0.00 H new ATOM 0 HA LEU X 18 40.610 7.202 -4.633 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.356 6.898 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.410 8.597 -3.068 1.00 0.00 H new ATOM 0 HG LEU X 18 38.474 9.197 -5.473 1.00 0.00 H new ATOM 0 HD11 LEU X 18 37.982 7.467 -7.157 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.531 7.165 -6.335 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.092 6.215 -5.897 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.137 8.583 -5.965 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.186 7.371 -4.662 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.339 9.101 -4.274 1.00 0.00 H new ATOM 271 N SER X 19 41.117 9.894 -2.878 1.00 0.00 N ATOM 272 CA SER X 19 41.652 11.246 -2.921 1.00 0.00 C ATOM 273 C SER X 19 43.179 11.257 -2.860 1.00 0.00 C ATOM 274 O SER X 19 43.823 12.038 -3.560 1.00 0.00 O ATOM 275 CB SER X 19 41.065 12.073 -1.779 1.00 0.00 C ATOM 276 OG SER X 19 41.094 11.351 -0.558 1.00 0.00 O ATOM 0 H SER X 19 40.980 9.524 -1.938 1.00 0.00 H new ATOM 0 HA SER X 19 41.364 11.690 -3.874 1.00 0.00 H new ATOM 0 HB2 SER X 19 41.628 13.000 -1.670 1.00 0.00 H new ATOM 0 HB3 SER X 19 40.038 12.350 -2.017 1.00 0.00 H new ATOM 0 HG SER X 19 40.336 10.730 -0.527 1.00 0.00 H new ATOM 282 N MET X 20 43.756 10.451 -1.969 1.00 0.00 N ATOM 283 CA MET X 20 45.206 10.449 -1.767 1.00 0.00 C ATOM 284 C MET X 20 45.953 9.853 -2.957 1.00 0.00 C ATOM 285 O MET X 20 47.132 10.148 -3.163 1.00 0.00 O ATOM 286 CB MET X 20 45.577 9.688 -0.491 1.00 0.00 C ATOM 287 CG MET X 20 45.084 10.355 0.783 1.00 0.00 C ATOM 288 SD MET X 20 45.702 12.038 0.964 1.00 0.00 S ATOM 289 CE MET X 20 44.952 12.506 2.520 1.00 0.00 C ATOM 0 H MET X 20 43.246 9.794 -1.378 1.00 0.00 H new ATOM 0 HA MET X 20 45.510 11.491 -1.668 1.00 0.00 H new ATOM 0 HB2 MET X 20 45.164 8.681 -0.546 1.00 0.00 H new ATOM 0 HB3 MET X 20 46.661 9.586 -0.441 1.00 0.00 H new ATOM 0 HG2 MET X 20 43.994 10.370 0.783 1.00 0.00 H new ATOM 0 HG3 MET X 20 45.395 9.763 1.643 1.00 0.00 H new ATOM 0 HE1 MET X 20 45.241 13.527 2.771 1.00 0.00 H new ATOM 0 HE2 MET X 20 43.867 12.447 2.433 1.00 0.00 H new ATOM 0 HE3 MET X 20 45.291 11.830 3.305 1.00 0.00 H new ATOM 299 N GLY X 21 45.282 9.011 -3.729 1.00 0.00 N ATOM 300 CA GLY X 21 45.931 8.399 -4.875 1.00 0.00 C ATOM 301 C GLY X 21 46.310 6.955 -4.625 1.00 0.00 C ATOM 302 O GLY X 21 47.411 6.526 -4.970 1.00 0.00 O ATOM 0 H GLY X 21 44.309 8.741 -3.587 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.265 8.452 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.826 8.967 -5.128 1.00 0.00 H new ATOM 306 N PHE X 22 45.372 6.190 -4.090 1.00 0.00 N ATOM 307 CA PHE X 22 45.565 4.771 -3.868 1.00 0.00 C ATOM 308 C PHE X 22 44.414 4.033 -4.510 1.00 0.00 C ATOM 309 O PHE X 22 43.311 4.574 -4.601 1.00 0.00 O ATOM 310 CB PHE X 22 45.629 4.459 -2.376 1.00 0.00 C ATOM 311 CG PHE X 22 46.849 5.002 -1.694 1.00 0.00 C ATOM 312 CD1 PHE X 22 48.112 4.618 -2.107 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.736 5.887 -0.633 1.00 0.00 C ATOM 314 CE1 PHE X 22 49.239 5.102 -1.479 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.862 6.378 0.000 1.00 0.00 C ATOM 316 CZ PHE X 22 49.115 5.983 -0.425 1.00 0.00 C ATOM 0 H PHE X 22 44.458 6.537 -3.799 1.00 0.00 H new ATOM 0 HA PHE X 22 46.509 4.454 -4.310 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.742 4.867 -1.891 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.599 3.378 -2.239 1.00 0.00 H new ATOM 0 HD1 PHE X 22 48.216 3.930 -2.933 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.757 6.196 -0.297 1.00 0.00 H new ATOM 0 HE1 PHE X 22 50.219 4.792 -1.812 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.762 7.068 0.824 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.997 6.364 0.068 1.00 0.00 H new ATOM 326 N SER X 23 44.676 2.865 -5.061 1.00 0.00 N ATOM 327 CA SER X 23 43.650 2.178 -5.815 1.00 0.00 C ATOM 328 C SER X 23 43.742 0.673 -5.625 1.00 0.00 C ATOM 329 O SER X 23 44.761 0.159 -5.162 1.00 0.00 O ATOM 330 CB SER X 23 43.784 2.514 -7.305 1.00 0.00 C ATOM 331 OG SER X 23 43.867 3.916 -7.514 1.00 0.00 O ATOM 0 H SER X 23 45.572 2.380 -5.003 1.00 0.00 H new ATOM 0 HA SER X 23 42.680 2.513 -5.447 1.00 0.00 H new ATOM 0 HB2 SER X 23 44.673 2.031 -7.710 1.00 0.00 H new ATOM 0 HB3 SER X 23 42.928 2.114 -7.848 1.00 0.00 H new ATOM 0 HG SER X 23 43.953 4.099 -8.473 1.00 0.00 H new ATOM 337 N ASP X 24 42.726 -0.032 -6.104 1.00 0.00 N ATOM 338 CA ASP X 24 42.745 -1.485 -6.113 1.00 0.00 C ATOM 339 C ASP X 24 43.728 -1.980 -7.159 1.00 0.00 C ATOM 340 O ASP X 24 43.739 -1.493 -8.292 1.00 0.00 O ATOM 341 CB ASP X 24 41.350 -2.051 -6.403 1.00 0.00 C ATOM 342 CG ASP X 24 40.736 -1.496 -7.669 1.00 0.00 C ATOM 343 OD1 ASP X 24 40.481 -0.275 -7.724 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.509 -2.275 -8.611 1.00 0.00 O ATOM 0 H ASP X 24 41.878 0.381 -6.492 1.00 0.00 H new ATOM 0 HA ASP X 24 43.057 -1.830 -5.127 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.414 -3.136 -6.483 1.00 0.00 H new ATOM 0 HB3 ASP X 24 40.693 -1.832 -5.561 1.00 0.00 H new ATOM 349 N GLU X 25 44.588 -2.906 -6.761 1.00 0.00 N ATOM 350 CA GLU X 25 45.612 -3.416 -7.661 1.00 0.00 C ATOM 351 C GLU X 25 44.987 -4.251 -8.770 1.00 0.00 C ATOM 352 O GLU X 25 44.989 -3.858 -9.936 1.00 0.00 O ATOM 353 CB GLU X 25 46.653 -4.231 -6.886 1.00 0.00 C ATOM 354 CG GLU X 25 47.896 -4.571 -7.692 1.00 0.00 C ATOM 355 CD GLU X 25 48.587 -3.344 -8.234 1.00 0.00 C ATOM 356 OE1 GLU X 25 49.003 -2.494 -7.424 1.00 0.00 O ATOM 357 OE2 GLU X 25 48.704 -3.223 -9.468 1.00 0.00 O ATOM 0 H GLU X 25 44.598 -3.317 -5.828 1.00 0.00 H new ATOM 0 HA GLU X 25 46.118 -2.567 -8.121 1.00 0.00 H new ATOM 0 HB2 GLU X 25 46.950 -3.672 -5.998 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.192 -5.156 -6.541 1.00 0.00 H new ATOM 0 HG2 GLU X 25 48.591 -5.128 -7.064 1.00 0.00 H new ATOM 0 HG3 GLU X 25 47.621 -5.224 -8.520 1.00 0.00 H new ATOM 364 N GLY X 26 44.468 -5.403 -8.401 1.00 0.00 N ATOM 365 CA GLY X 26 43.858 -6.294 -9.374 1.00 0.00 C ATOM 366 C GLY X 26 42.349 -6.163 -9.439 1.00 0.00 C ATOM 367 O GLY X 26 41.724 -6.601 -10.403 1.00 0.00 O ATOM 0 H GLY X 26 44.454 -5.746 -7.441 1.00 0.00 H new ATOM 0 HA2 GLY X 26 44.277 -6.088 -10.359 1.00 0.00 H new ATOM 0 HA3 GLY X 26 44.117 -7.324 -9.127 1.00 0.00 H new ATOM 371 N GLY X 27 41.755 -5.620 -8.388 1.00 0.00 N ATOM 372 CA GLY X 27 40.309 -5.517 -8.330 1.00 0.00 C ATOM 373 C GLY X 27 39.765 -6.172 -7.086 1.00 0.00 C ATOM 374 O GLY X 27 38.696 -6.782 -7.098 1.00 0.00 O ATOM 0 H GLY X 27 42.246 -5.249 -7.574 1.00 0.00 H new ATOM 0 HA2 GLY X 27 40.016 -4.467 -8.349 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.873 -5.986 -9.212 1.00 0.00 H new ATOM 378 N TRP X 28 40.551 -6.103 -6.024 1.00 0.00 N ATOM 379 CA TRP X 28 40.215 -6.740 -4.765 1.00 0.00 C ATOM 380 C TRP X 28 39.552 -5.763 -3.807 1.00 0.00 C ATOM 381 O TRP X 28 39.263 -6.119 -2.680 1.00 0.00 O ATOM 382 CB TRP X 28 41.481 -7.298 -4.114 1.00 0.00 C ATOM 383 CG TRP X 28 42.608 -6.320 -4.140 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.689 -6.342 -4.967 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.744 -5.147 -3.333 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.489 -5.258 -4.718 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.929 -4.511 -3.722 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.977 -4.576 -2.319 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.362 -3.333 -3.138 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.407 -3.408 -1.736 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.588 -2.797 -2.149 1.00 0.00 C ATOM 0 H TRP X 28 41.440 -5.603 -6.012 1.00 0.00 H new ATOM 0 HA TRP X 28 39.513 -7.547 -4.976 1.00 0.00 H new ATOM 0 HB2 TRP X 28 41.265 -7.573 -3.082 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.781 -8.209 -4.631 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.887 -7.101 -5.709 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.362 -5.044 -5.199 1.00 0.00 H new ATOM 0 HE3 TRP X 28 41.059 -5.044 -1.996 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.278 -2.856 -3.453 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.821 -2.958 -0.948 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.899 -1.877 -1.676 1.00 0.00 H new ATOM 402 N LEU X 29 39.446 -4.499 -4.198 1.00 0.00 N ATOM 403 CA LEU X 29 38.962 -3.459 -3.284 1.00 0.00 C ATOM 404 C LEU X 29 37.543 -3.761 -2.798 1.00 0.00 C ATOM 405 O LEU X 29 37.204 -3.502 -1.641 1.00 0.00 O ATOM 406 CB LEU X 29 39.055 -2.084 -3.961 1.00 0.00 C ATOM 407 CG LEU X 29 38.194 -0.968 -3.366 1.00 0.00 C ATOM 408 CD1 LEU X 29 38.782 -0.468 -2.057 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.066 0.172 -4.361 1.00 0.00 C ATOM 0 H LEU X 29 39.685 -4.166 -5.132 1.00 0.00 H new ATOM 0 HA LEU X 29 39.598 -3.446 -2.399 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.096 -1.762 -3.936 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.783 -2.202 -5.010 1.00 0.00 H new ATOM 0 HG LEU X 29 37.202 -1.369 -3.157 1.00 0.00 H new ATOM 0 HD11 LEU X 29 38.152 0.325 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU X 29 38.832 -1.290 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU X 29 39.785 -0.080 -2.234 1.00 0.00 H new ATOM 0 HD21 LEU X 29 37.452 0.963 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.056 0.566 -4.592 1.00 0.00 H new ATOM 0 HD23 LEU X 29 37.599 -0.194 -5.275 1.00 0.00 H new ATOM 421 N THR X 30 36.749 -4.396 -3.645 1.00 0.00 N ATOM 422 CA THR X 30 35.413 -4.823 -3.254 1.00 0.00 C ATOM 423 C THR X 30 35.472 -6.123 -2.441 1.00 0.00 C ATOM 424 O THR X 30 34.495 -6.520 -1.813 1.00 0.00 O ATOM 425 CB THR X 30 34.545 -5.014 -4.502 1.00 0.00 C ATOM 426 OG1 THR X 30 34.759 -3.953 -5.419 1.00 0.00 O ATOM 427 CG2 THR X 30 33.062 -5.057 -4.208 1.00 0.00 C ATOM 0 H THR X 30 37.004 -4.627 -4.605 1.00 0.00 H new ATOM 0 HA THR X 30 34.970 -4.051 -2.625 1.00 0.00 H new ATOM 0 HB THR X 30 34.845 -5.977 -4.915 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.200 -4.088 -6.212 1.00 0.00 H new ATOM 0 HG21 THR X 30 32.511 -5.194 -5.138 1.00 0.00 H new ATOM 0 HG22 THR X 30 32.849 -5.886 -3.534 1.00 0.00 H new ATOM 0 HG23 THR X 30 32.757 -4.121 -3.740 1.00 0.00 H new ATOM 435 N ARG X 31 36.612 -6.803 -2.491 1.00 0.00 N ATOM 436 CA ARG X 31 36.785 -8.077 -1.795 1.00 0.00 C ATOM 437 C ARG X 31 37.461 -7.877 -0.435 1.00 0.00 C ATOM 438 O ARG X 31 36.913 -8.241 0.606 1.00 0.00 O ATOM 439 CB ARG X 31 37.622 -9.029 -2.658 1.00 0.00 C ATOM 440 CG ARG X 31 37.449 -8.816 -4.159 1.00 0.00 C ATOM 441 CD ARG X 31 38.142 -9.900 -4.970 1.00 0.00 C ATOM 442 NE ARG X 31 39.507 -10.148 -4.512 1.00 0.00 N ATOM 443 CZ ARG X 31 40.396 -10.871 -5.193 1.00 0.00 C ATOM 444 NH1 ARG X 31 40.096 -11.321 -6.405 1.00 0.00 N ATOM 445 NH2 ARG X 31 41.588 -11.117 -4.669 1.00 0.00 N ATOM 0 H ARG X 31 37.435 -6.493 -3.008 1.00 0.00 H new ATOM 0 HA ARG X 31 35.799 -8.509 -1.624 1.00 0.00 H new ATOM 0 HB2 ARG X 31 38.674 -8.905 -2.402 1.00 0.00 H new ATOM 0 HB3 ARG X 31 37.353 -10.057 -2.413 1.00 0.00 H new ATOM 0 HG2 ARG X 31 36.387 -8.803 -4.404 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.852 -7.842 -4.436 1.00 0.00 H new ATOM 0 HD2 ARG X 31 37.566 -10.823 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG X 31 38.161 -9.609 -6.020 1.00 0.00 H new ATOM 0 HE ARG X 31 39.796 -9.745 -3.621 1.00 0.00 H new ATOM 0 HH11 ARG X 31 39.185 -11.114 -6.815 1.00 0.00 H new ATOM 0 HH12 ARG X 31 40.776 -11.874 -6.926 1.00 0.00 H new ATOM 0 HH21 ARG X 31 41.824 -10.753 -3.746 1.00 0.00 H new ATOM 0 HH22 ARG X 31 42.269 -11.670 -5.189 1.00 0.00 H new ATOM 459 N LEU X 32 38.676 -7.331 -0.484 1.00 0.00 N ATOM 460 CA LEU X 32 39.516 -7.089 0.692 1.00 0.00 C ATOM 461 C LEU X 32 38.746 -6.371 1.801 1.00 0.00 C ATOM 462 O LEU X 32 38.488 -6.950 2.857 1.00 0.00 O ATOM 463 CB LEU X 32 40.736 -6.254 0.247 1.00 0.00 C ATOM 464 CG LEU X 32 41.938 -6.177 1.204 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.661 -5.262 2.384 1.00 0.00 C ATOM 466 CD2 LEU X 32 42.337 -7.557 1.686 1.00 0.00 C ATOM 0 H LEU X 32 39.113 -7.039 -1.358 1.00 0.00 H new ATOM 0 HA LEU X 32 39.840 -8.044 1.105 1.00 0.00 H new ATOM 0 HB2 LEU X 32 41.089 -6.656 -0.703 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.394 -5.237 0.055 1.00 0.00 H new ATOM 0 HG LEU X 32 42.770 -5.752 0.642 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.534 -5.235 3.036 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.447 -4.256 2.022 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.803 -5.637 2.942 1.00 0.00 H new ATOM 0 HD21 LEU X 32 43.189 -7.474 2.361 1.00 0.00 H new ATOM 0 HD22 LEU X 32 41.500 -8.015 2.213 1.00 0.00 H new ATOM 0 HD23 LEU X 32 42.610 -8.176 0.831 1.00 0.00 H new ATOM 478 N LEU X 33 38.473 -5.083 1.590 1.00 0.00 N ATOM 479 CA LEU X 33 37.840 -4.244 2.607 1.00 0.00 C ATOM 480 C LEU X 33 36.507 -4.819 3.064 1.00 0.00 C ATOM 481 O LEU X 33 36.209 -4.833 4.248 1.00 0.00 O ATOM 482 CB LEU X 33 37.617 -2.817 2.084 1.00 0.00 C ATOM 483 CG LEU X 33 38.876 -1.969 1.878 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.662 -2.434 0.666 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.508 -0.502 1.734 1.00 0.00 C ATOM 0 H LEU X 33 38.682 -4.596 0.718 1.00 0.00 H new ATOM 0 HA LEU X 33 38.521 -4.218 3.458 1.00 0.00 H new ATOM 0 HB2 LEU X 33 37.086 -2.879 1.134 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.962 -2.295 2.781 1.00 0.00 H new ATOM 0 HG LEU X 33 39.509 -2.091 2.757 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.549 -1.812 0.547 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.963 -3.473 0.804 1.00 0.00 H new ATOM 0 HD13 LEU X 33 39.039 -2.352 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.413 0.088 1.588 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.850 -0.375 0.875 1.00 0.00 H new ATOM 0 HD23 LEU X 33 37.997 -0.165 2.636 1.00 0.00 H new ATOM 497 N GLN X 34 35.690 -5.239 2.107 1.00 0.00 N ATOM 498 CA GLN X 34 34.350 -5.755 2.390 1.00 0.00 C ATOM 499 C GLN X 34 34.354 -6.815 3.490 1.00 0.00 C ATOM 500 O GLN X 34 33.564 -6.744 4.432 1.00 0.00 O ATOM 501 CB GLN X 34 33.767 -6.352 1.119 1.00 0.00 C ATOM 502 CG GLN X 34 32.493 -5.674 0.627 1.00 0.00 C ATOM 503 CD GLN X 34 32.730 -4.309 0.002 1.00 0.00 C ATOM 504 OE1 GLN X 34 33.990 -3.921 -0.151 1.00 0.00 O flip ATOM 505 NE2 GLN X 34 31.783 -3.608 -0.349 1.00 0.00 N flip ATOM 0 H GLN X 34 35.932 -5.233 1.116 1.00 0.00 H new ATOM 0 HA GLN X 34 33.742 -4.921 2.741 1.00 0.00 H new ATOM 0 HB2 GLN X 34 34.518 -6.300 0.331 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.558 -7.408 1.292 1.00 0.00 H new ATOM 0 HG2 GLN X 34 32.008 -6.320 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.803 -5.566 1.464 1.00 0.00 H new ATOM 0 HE21 GLN X 34 30.827 -3.938 -0.216 1.00 0.00 H new ATOM 0 HE22 GLN X 34 31.953 -2.696 -0.773 1.00 0.00 H new ATOM 514 N THR X 35 35.206 -7.819 3.335 1.00 0.00 N ATOM 515 CA THR X 35 35.270 -8.927 4.281 1.00 0.00 C ATOM 516 C THR X 35 36.025 -8.524 5.553 1.00 0.00 C ATOM 517 O THR X 35 36.065 -9.269 6.530 1.00 0.00 O ATOM 518 CB THR X 35 35.950 -10.123 3.610 1.00 0.00 C ATOM 519 OG1 THR X 35 35.555 -10.216 2.248 1.00 0.00 O ATOM 520 CG2 THR X 35 35.625 -11.450 4.261 1.00 0.00 C ATOM 0 H THR X 35 35.865 -7.890 2.560 1.00 0.00 H new ATOM 0 HA THR X 35 34.256 -9.201 4.573 1.00 0.00 H new ATOM 0 HB THR X 35 37.020 -9.939 3.713 1.00 0.00 H new ATOM 0 HG1 THR X 35 36.129 -9.640 1.701 1.00 0.00 H new ATOM 0 HG21 THR X 35 36.142 -12.251 3.732 1.00 0.00 H new ATOM 0 HG22 THR X 35 35.949 -11.434 5.302 1.00 0.00 H new ATOM 0 HG23 THR X 35 34.550 -11.622 4.219 1.00 0.00 H new ATOM 528 N LYS X 36 36.615 -7.337 5.535 1.00 0.00 N ATOM 529 CA LYS X 36 37.362 -6.826 6.677 1.00 0.00 C ATOM 530 C LYS X 36 36.694 -5.583 7.269 1.00 0.00 C ATOM 531 O LYS X 36 37.380 -4.657 7.697 1.00 0.00 O ATOM 532 CB LYS X 36 38.795 -6.498 6.268 1.00 0.00 C ATOM 533 CG LYS X 36 39.700 -7.707 6.101 1.00 0.00 C ATOM 534 CD LYS X 36 41.066 -7.291 5.582 1.00 0.00 C ATOM 535 CE LYS X 36 42.081 -8.418 5.689 1.00 0.00 C ATOM 536 NZ LYS X 36 41.639 -9.643 4.969 1.00 0.00 N ATOM 0 H LYS X 36 36.590 -6.705 4.735 1.00 0.00 H new ATOM 0 HA LYS X 36 37.374 -7.603 7.441 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.773 -5.945 5.329 1.00 0.00 H new ATOM 0 HB3 LYS X 36 39.230 -5.836 7.017 1.00 0.00 H new ATOM 0 HG2 LYS X 36 39.810 -8.219 7.057 1.00 0.00 H new ATOM 0 HG3 LYS X 36 39.244 -8.416 5.410 1.00 0.00 H new ATOM 0 HD2 LYS X 36 40.979 -6.978 4.541 1.00 0.00 H new ATOM 0 HD3 LYS X 36 41.421 -6.428 6.145 1.00 0.00 H new ATOM 0 HE2 LYS X 36 43.036 -8.084 5.283 1.00 0.00 H new ATOM 0 HE3 LYS X 36 42.247 -8.656 6.740 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 42.426 -10.322 4.924 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 40.839 -10.074 5.475 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 41.343 -9.391 4.004 1.00 0.00 H new ATOM 550 N ASN X 37 35.358 -5.589 7.292 1.00 0.00 N ATOM 551 CA ASN X 37 34.536 -4.491 7.840 1.00 0.00 C ATOM 552 C ASN X 37 34.946 -3.115 7.299 1.00 0.00 C ATOM 553 O ASN X 37 34.807 -2.103 7.988 1.00 0.00 O ATOM 554 CB ASN X 37 34.531 -4.508 9.389 1.00 0.00 C ATOM 555 CG ASN X 37 35.841 -4.079 10.042 1.00 0.00 C ATOM 556 OD1 ASN X 37 36.141 -2.889 10.150 1.00 0.00 O ATOM 557 ND2 ASN X 37 36.631 -5.044 10.491 1.00 0.00 N ATOM 0 H ASN X 37 34.804 -6.364 6.927 1.00 0.00 H new ATOM 0 HA ASN X 37 33.517 -4.668 7.497 1.00 0.00 H new ATOM 0 HB2 ASN X 37 33.735 -3.853 9.742 1.00 0.00 H new ATOM 0 HB3 ASN X 37 34.287 -5.516 9.726 1.00 0.00 H new ATOM 0 HD21 ASN X 37 37.516 -4.811 10.941 1.00 0.00 H new ATOM 0 HD22 ASN X 37 36.354 -6.020 10.386 1.00 0.00 H new ATOM 564 N TYR X 38 35.401 -3.087 6.044 1.00 0.00 N ATOM 565 CA TYR X 38 35.796 -1.851 5.368 1.00 0.00 C ATOM 566 C TYR X 38 36.990 -1.213 6.062 1.00 0.00 C ATOM 567 O TYR X 38 36.858 -0.178 6.721 1.00 0.00 O ATOM 568 CB TYR X 38 34.628 -0.862 5.305 1.00 0.00 C ATOM 569 CG TYR X 38 33.496 -1.316 4.414 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.666 -1.403 3.040 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.259 -1.659 4.944 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.637 -1.817 2.220 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.225 -2.076 4.128 1.00 0.00 C ATOM 574 CZ TYR X 38 31.421 -2.152 2.766 1.00 0.00 C ATOM 575 OH TYR X 38 30.397 -2.562 1.947 1.00 0.00 O ATOM 0 H TYR X 38 35.506 -3.922 5.468 1.00 0.00 H new ATOM 0 HA TYR X 38 36.084 -2.107 4.348 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.244 -0.702 6.313 1.00 0.00 H new ATOM 0 HB3 TYR X 38 34.996 0.100 4.948 1.00 0.00 H new ATOM 0 HD1 TYR X 38 34.620 -1.142 2.605 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.103 -1.599 6.011 1.00 0.00 H new ATOM 0 HE1 TYR X 38 32.786 -1.878 1.152 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.269 -2.341 4.555 1.00 0.00 H new ATOM 0 HH TYR X 38 29.818 -3.185 2.434 1.00 0.00 H new ATOM 585 N ASP X 39 38.151 -1.846 5.944 1.00 0.00 N ATOM 586 CA ASP X 39 39.347 -1.332 6.609 1.00 0.00 C ATOM 587 C ASP X 39 40.382 -0.802 5.629 1.00 0.00 C ATOM 588 O ASP X 39 40.727 -1.448 4.643 1.00 0.00 O ATOM 589 CB ASP X 39 40.003 -2.385 7.516 1.00 0.00 C ATOM 590 CG ASP X 39 40.467 -3.633 6.787 1.00 0.00 C ATOM 591 OD1 ASP X 39 40.093 -3.831 5.615 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.195 -4.431 7.408 1.00 0.00 O ATOM 0 H ASP X 39 38.292 -2.700 5.405 1.00 0.00 H new ATOM 0 HA ASP X 39 38.998 -0.502 7.223 1.00 0.00 H new ATOM 0 HB2 ASP X 39 40.858 -1.933 8.019 1.00 0.00 H new ATOM 0 HB3 ASP X 39 39.293 -2.674 8.291 1.00 0.00 H new ATOM 597 N ILE X 40 41.007 0.294 6.018 1.00 0.00 N ATOM 598 CA ILE X 40 42.159 0.804 5.301 1.00 0.00 C ATOM 599 C ILE X 40 43.444 0.257 5.905 1.00 0.00 C ATOM 600 O ILE X 40 44.537 0.518 5.403 1.00 0.00 O ATOM 601 CB ILE X 40 42.206 2.345 5.284 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.920 2.933 6.675 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.214 2.872 4.268 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.450 3.223 6.936 1.00 0.00 C ATOM 0 H ILE X 40 40.734 0.849 6.829 1.00 0.00 H new ATOM 0 HA ILE X 40 42.065 0.466 4.269 1.00 0.00 H new ATOM 0 HB ILE X 40 43.212 2.655 5.001 1.00 0.00 H new ATOM 0 HG12 ILE X 40 42.282 2.238 7.433 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.488 3.856 6.791 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.248 3.961 4.257 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.469 2.491 3.279 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.210 2.543 4.536 1.00 0.00 H new ATOM 0 HD11 ILE X 40 40.333 3.635 7.938 1.00 0.00 H new ATOM 0 HD12 ILE X 40 40.085 3.942 6.203 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.877 2.299 6.854 1.00 0.00 H new ATOM 616 N GLY X 41 43.304 -0.456 7.018 1.00 0.00 N ATOM 617 CA GLY X 41 44.461 -0.976 7.721 1.00 0.00 C ATOM 618 C GLY X 41 45.169 -2.053 6.944 1.00 0.00 C ATOM 619 O GLY X 41 46.392 -2.041 6.811 1.00 0.00 O ATOM 0 H GLY X 41 42.407 -0.683 7.446 1.00 0.00 H new ATOM 0 HA2 GLY X 41 45.156 -0.161 7.923 1.00 0.00 H new ATOM 0 HA3 GLY X 41 44.148 -1.374 8.686 1.00 0.00 H new ATOM 623 N ALA X 42 44.389 -2.954 6.383 1.00 0.00 N ATOM 624 CA ALA X 42 44.933 -4.019 5.552 1.00 0.00 C ATOM 625 C ALA X 42 44.871 -3.643 4.085 1.00 0.00 C ATOM 626 O ALA X 42 45.593 -4.200 3.261 1.00 0.00 O ATOM 627 CB ALA X 42 44.197 -5.326 5.800 1.00 0.00 C ATOM 0 H ALA X 42 43.374 -2.974 6.485 1.00 0.00 H new ATOM 0 HA ALA X 42 45.979 -4.158 5.825 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.620 -6.107 5.169 1.00 0.00 H new ATOM 0 HB2 ALA X 42 44.302 -5.609 6.847 1.00 0.00 H new ATOM 0 HB3 ALA X 42 43.141 -5.200 5.562 1.00 0.00 H new ATOM 633 N ALA X 43 44.033 -2.663 3.777 1.00 0.00 N ATOM 634 CA ALA X 43 43.909 -2.169 2.411 1.00 0.00 C ATOM 635 C ALA X 43 45.140 -1.378 2.011 1.00 0.00 C ATOM 636 O ALA X 43 45.527 -1.371 0.848 1.00 0.00 O ATOM 637 CB ALA X 43 42.665 -1.308 2.258 1.00 0.00 C ATOM 0 H ALA X 43 43.429 -2.194 4.453 1.00 0.00 H new ATOM 0 HA ALA X 43 43.819 -3.032 1.751 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.594 -0.951 1.231 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.781 -1.899 2.499 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.727 -0.456 2.935 1.00 0.00 H new ATOM 643 N LEU X 44 45.752 -0.710 2.984 1.00 0.00 N ATOM 644 CA LEU X 44 46.946 0.092 2.737 1.00 0.00 C ATOM 645 C LEU X 44 48.104 -0.797 2.308 1.00 0.00 C ATOM 646 O LEU X 44 48.959 -0.392 1.519 1.00 0.00 O ATOM 647 CB LEU X 44 47.335 0.868 3.994 1.00 0.00 C ATOM 648 CG LEU X 44 47.959 2.238 3.738 1.00 0.00 C ATOM 649 CD1 LEU X 44 46.913 3.199 3.199 1.00 0.00 C ATOM 650 CD2 LEU X 44 48.575 2.788 5.011 1.00 0.00 C ATOM 0 H LEU X 44 45.439 -0.708 3.955 1.00 0.00 H new ATOM 0 HA LEU X 44 46.723 0.797 1.936 1.00 0.00 H new ATOM 0 HB2 LEU X 44 46.446 1.000 4.611 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.038 0.267 4.571 1.00 0.00 H new ATOM 0 HG LEU X 44 48.748 2.126 2.994 1.00 0.00 H new ATOM 0 HD11 LEU X 44 47.370 4.172 3.021 1.00 0.00 H new ATOM 0 HD12 LEU X 44 46.510 2.811 2.264 1.00 0.00 H new ATOM 0 HD13 LEU X 44 46.107 3.305 3.925 1.00 0.00 H new ATOM 0 HD21 LEU X 44 49.015 3.765 4.810 1.00 0.00 H new ATOM 0 HD22 LEU X 44 47.804 2.888 5.775 1.00 0.00 H new ATOM 0 HD23 LEU X 44 49.349 2.107 5.364 1.00 0.00 H new ATOM 662 N ASP X 45 48.108 -2.019 2.822 1.00 0.00 N ATOM 663 CA ASP X 45 49.137 -2.992 2.490 1.00 0.00 C ATOM 664 C ASP X 45 48.935 -3.536 1.078 1.00 0.00 C ATOM 665 O ASP X 45 49.871 -4.017 0.451 1.00 0.00 O ATOM 666 CB ASP X 45 49.118 -4.128 3.523 1.00 0.00 C ATOM 667 CG ASP X 45 50.121 -5.225 3.238 1.00 0.00 C ATOM 668 OD1 ASP X 45 49.838 -6.091 2.385 1.00 0.00 O ATOM 669 OD2 ASP X 45 51.194 -5.222 3.869 1.00 0.00 O ATOM 0 H ASP X 45 47.404 -2.361 3.476 1.00 0.00 H new ATOM 0 HA ASP X 45 50.111 -2.504 2.517 1.00 0.00 H new ATOM 0 HB2 ASP X 45 49.318 -3.713 4.511 1.00 0.00 H new ATOM 0 HB3 ASP X 45 48.118 -4.561 3.556 1.00 0.00 H new ATOM 674 N THR X 46 47.698 -3.542 0.611 1.00 0.00 N ATOM 675 CA THR X 46 47.393 -4.130 -0.683 1.00 0.00 C ATOM 676 C THR X 46 47.322 -3.098 -1.820 1.00 0.00 C ATOM 677 O THR X 46 47.495 -3.462 -2.983 1.00 0.00 O ATOM 678 CB THR X 46 46.089 -4.919 -0.593 1.00 0.00 C ATOM 679 OG1 THR X 46 45.077 -4.140 0.014 1.00 0.00 O ATOM 680 CG2 THR X 46 46.212 -6.200 0.202 1.00 0.00 C ATOM 0 H THR X 46 46.895 -3.150 1.103 1.00 0.00 H new ATOM 0 HA THR X 46 48.218 -4.798 -0.933 1.00 0.00 H new ATOM 0 HB THR X 46 45.837 -5.173 -1.623 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.353 -3.986 -0.628 1.00 0.00 H new ATOM 0 HG21 THR X 46 45.248 -6.708 0.224 1.00 0.00 H new ATOM 0 HG22 THR X 46 46.954 -6.848 -0.265 1.00 0.00 H new ATOM 0 HG23 THR X 46 46.523 -5.968 1.220 1.00 0.00 H new ATOM 688 N ILE X 47 46.907 -1.859 -1.522 1.00 0.00 N ATOM 689 CA ILE X 47 46.637 -0.883 -2.591 1.00 0.00 C ATOM 690 C ILE X 47 47.889 -0.511 -3.381 1.00 0.00 C ATOM 691 O ILE X 47 47.791 -0.203 -4.563 1.00 0.00 O ATOM 692 CB ILE X 47 46.002 0.429 -2.055 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.693 0.878 -0.765 1.00 0.00 C ATOM 694 CG2 ILE X 47 44.496 0.284 -1.850 1.00 0.00 C ATOM 695 CD1 ILE X 47 45.996 2.032 -0.078 1.00 0.00 C ATOM 0 H ILE X 47 46.753 -1.513 -0.575 1.00 0.00 H new ATOM 0 HA ILE X 47 45.930 -1.389 -3.249 1.00 0.00 H new ATOM 0 HB ILE X 47 46.153 1.201 -2.810 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.745 0.034 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.719 1.167 -0.993 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.088 1.222 -1.474 1.00 0.00 H new ATOM 0 HG22 ILE X 47 44.022 0.036 -2.800 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.302 -0.510 -1.129 1.00 0.00 H new ATOM 0 HD11 ILE X 47 46.540 2.298 0.829 1.00 0.00 H new ATOM 0 HD12 ILE X 47 45.967 2.891 -0.749 1.00 0.00 H new ATOM 0 HD13 ILE X 47 44.978 1.740 0.182 1.00 0.00 H new ATOM 707 N GLN X 48 49.062 -0.610 -2.757 1.00 0.00 N ATOM 708 CA GLN X 48 50.328 -0.338 -3.447 1.00 0.00 C ATOM 709 C GLN X 48 51.516 -0.807 -2.617 1.00 0.00 C ATOM 710 O GLN X 48 52.508 -1.300 -3.158 1.00 0.00 O ATOM 711 CB GLN X 48 50.486 1.159 -3.754 1.00 0.00 C ATOM 712 CG GLN X 48 50.183 1.535 -5.200 1.00 0.00 C ATOM 713 CD GLN X 48 49.050 2.533 -5.321 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.120 3.636 -4.782 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.001 2.149 -6.029 1.00 0.00 N ATOM 0 H GLN X 48 49.165 -0.876 -1.778 1.00 0.00 H new ATOM 0 HA GLN X 48 50.305 -0.892 -4.386 1.00 0.00 H new ATOM 0 HB2 GLN X 48 49.826 1.725 -3.097 1.00 0.00 H new ATOM 0 HB3 GLN X 48 51.506 1.461 -3.518 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.080 1.953 -5.658 1.00 0.00 H new ATOM 0 HG3 GLN X 48 49.929 0.635 -5.759 1.00 0.00 H new ATOM 0 HE21 GLN X 48 47.987 1.224 -6.459 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.206 2.778 -6.145 1.00 0.00 H new ATOM 724 N TYR X 49 51.433 -0.608 -1.308 1.00 0.00 N ATOM 725 CA TYR X 49 52.525 -0.964 -0.409 1.00 0.00 C ATOM 726 C TYR X 49 52.533 -2.463 -0.128 1.00 0.00 C ATOM 727 O TYR X 49 51.983 -3.246 -0.903 1.00 0.00 O ATOM 728 CB TYR X 49 52.400 -0.178 0.897 1.00 0.00 C ATOM 729 CG TYR X 49 52.423 1.318 0.701 1.00 0.00 C ATOM 730 CD1 TYR X 49 53.554 1.954 0.205 1.00 0.00 C ATOM 731 CD2 TYR X 49 51.312 2.095 1.002 1.00 0.00 C ATOM 732 CE1 TYR X 49 53.577 3.320 0.014 1.00 0.00 C ATOM 733 CE2 TYR X 49 51.329 3.464 0.814 1.00 0.00 C ATOM 734 CZ TYR X 49 52.465 4.070 0.320 1.00 0.00 C ATOM 735 OH TYR X 49 52.486 5.432 0.129 1.00 0.00 O ATOM 0 H TYR X 49 50.621 -0.202 -0.844 1.00 0.00 H new ATOM 0 HA TYR X 49 53.468 -0.707 -0.891 1.00 0.00 H new ATOM 0 HB2 TYR X 49 51.471 -0.458 1.393 1.00 0.00 H new ATOM 0 HB3 TYR X 49 53.215 -0.462 1.563 1.00 0.00 H new ATOM 0 HD1 TYR X 49 54.430 1.369 -0.035 1.00 0.00 H new ATOM 0 HD2 TYR X 49 50.421 1.622 1.389 1.00 0.00 H new ATOM 0 HE1 TYR X 49 54.464 3.799 -0.374 1.00 0.00 H new ATOM 0 HE2 TYR X 49 50.458 4.056 1.053 1.00 0.00 H new ATOM 0 HH TYR X 49 53.086 5.649 -0.615 1.00 0.00 H new