USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 171:sc= 0.0482 USER MOD Single : A 15 SER OG : rot -129:sc= -0.43 USER MOD Single : A 16 GLN :FLIP amide:sc= -5.68! C(o=-9.5!,f=-5.7!) USER MOD Single : A 17 MET CE :methyl 173:sc= -1.75 (180deg=-2.5) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -1.29 F(o=-3.2!,f=-1.3) USER MOD Single : A 35 THR OG1 : rot 66:sc= 1.27 USER MOD Single : A 36 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.444) USER MOD Single : A 37 ASN : amide:sc= -7.28! C(o=-7.3!,f=-7.5!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 139:sc= 1.19 USER MOD Single : A 48 GLN : amide:sc= -3.25 K(o=-3.2,f=-4.6!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 29.984 -6.635 3.191 1.00 0.00 N ATOM 75 CA ASP A 7 30.597 -7.060 4.432 1.00 0.00 C ATOM 76 C ASP A 7 31.370 -5.920 5.038 1.00 0.00 C ATOM 77 O ASP A 7 31.808 -5.016 4.335 1.00 0.00 O ATOM 78 CB ASP A 7 31.522 -8.252 4.198 1.00 0.00 C ATOM 79 CG ASP A 7 32.835 -7.853 3.549 1.00 0.00 C ATOM 80 OD1 ASP A 7 32.915 -6.731 3.007 1.00 0.00 O ATOM 81 OD2 ASP A 7 33.784 -8.666 3.583 1.00 0.00 O ATOM 0 HA ASP A 7 29.809 -7.366 5.120 1.00 0.00 H new ATOM 0 HB2 ASP A 7 31.726 -8.742 5.150 1.00 0.00 H new ATOM 0 HB3 ASP A 7 31.016 -8.982 3.566 1.00 0.00 H new ATOM 86 N PRO A 8 31.558 -5.950 6.348 1.00 0.00 N ATOM 87 CA PRO A 8 32.294 -4.910 7.038 1.00 0.00 C ATOM 88 C PRO A 8 33.472 -4.434 6.192 1.00 0.00 C ATOM 89 O PRO A 8 33.694 -3.240 6.019 1.00 0.00 O ATOM 90 CB PRO A 8 32.742 -5.625 8.310 1.00 0.00 C ATOM 91 CG PRO A 8 31.615 -6.566 8.601 1.00 0.00 C ATOM 92 CD PRO A 8 31.091 -7.010 7.255 1.00 0.00 C ATOM 0 HA PRO A 8 31.718 -4.007 7.242 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.681 -6.158 8.161 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.900 -4.924 9.129 1.00 0.00 H new ATOM 0 HG2 PRO A 8 31.959 -7.418 9.187 1.00 0.00 H new ATOM 0 HG3 PRO A 8 30.835 -6.074 9.181 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.485 -7.986 6.971 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.004 -7.092 7.253 1.00 0.00 H new ATOM 100 N ARG A 9 34.211 -5.381 5.643 1.00 0.00 N ATOM 101 CA ARG A 9 35.350 -5.062 4.797 1.00 0.00 C ATOM 102 C ARG A 9 34.938 -4.179 3.615 1.00 0.00 C ATOM 103 O ARG A 9 35.681 -3.289 3.204 1.00 0.00 O ATOM 104 CB ARG A 9 35.977 -6.351 4.271 1.00 0.00 C ATOM 105 CG ARG A 9 36.745 -7.133 5.323 1.00 0.00 C ATOM 106 CD ARG A 9 36.154 -8.520 5.528 1.00 0.00 C ATOM 107 NE ARG A 9 36.799 -9.523 4.683 1.00 0.00 N ATOM 108 CZ ARG A 9 36.194 -10.626 4.250 1.00 0.00 C ATOM 109 NH1 ARG A 9 34.926 -10.858 4.558 1.00 0.00 N ATOM 110 NH2 ARG A 9 36.858 -11.499 3.504 1.00 0.00 N ATOM 0 H ARG A 9 34.044 -6.379 5.767 1.00 0.00 H new ATOM 0 HA ARG A 9 36.073 -4.513 5.400 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.191 -6.986 3.862 1.00 0.00 H new ATOM 0 HB3 ARG A 9 36.650 -6.107 3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 9 37.789 -7.222 5.022 1.00 0.00 H new ATOM 0 HG3 ARG A 9 36.731 -6.587 6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 9 36.258 -8.807 6.574 1.00 0.00 H new ATOM 0 HD3 ARG A 9 35.086 -8.495 5.309 1.00 0.00 H new ATOM 0 HE ARG A 9 37.769 -9.368 4.409 1.00 0.00 H new ATOM 0 HH11 ARG A 9 34.409 -10.189 5.129 1.00 0.00 H new ATOM 0 HH12 ARG A 9 34.467 -11.705 4.224 1.00 0.00 H new ATOM 0 HH21 ARG A 9 37.833 -11.325 3.262 1.00 0.00 H new ATOM 0 HH22 ARG A 9 36.393 -12.344 3.173 1.00 0.00 H new ATOM 124 N LEU A 10 33.761 -4.455 3.057 1.00 0.00 N ATOM 125 CA LEU A 10 33.255 -3.714 1.906 1.00 0.00 C ATOM 126 C LEU A 10 32.255 -2.626 2.302 1.00 0.00 C ATOM 127 O LEU A 10 32.193 -1.571 1.676 1.00 0.00 O ATOM 128 CB LEU A 10 32.616 -4.687 0.916 1.00 0.00 C ATOM 129 CG LEU A 10 33.604 -5.577 0.150 1.00 0.00 C ATOM 130 CD1 LEU A 10 33.850 -5.022 -1.244 1.00 0.00 C ATOM 131 CD2 LEU A 10 34.920 -5.710 0.910 1.00 0.00 C ATOM 0 H LEU A 10 33.137 -5.192 3.387 1.00 0.00 H new ATOM 0 HA LEU A 10 34.101 -3.209 1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 10 31.919 -5.327 1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.031 -4.116 0.195 1.00 0.00 H new ATOM 0 HG LEU A 10 33.164 -6.570 0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 10 34.553 -5.666 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 10 32.909 -4.985 -1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.265 -4.017 -1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 10 35.603 -6.345 0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.366 -4.724 1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 10 34.733 -6.156 1.887 1.00 0.00 H new ATOM 143 N ILE A 11 31.463 -2.873 3.332 1.00 0.00 N ATOM 144 CA ILE A 11 30.485 -1.884 3.763 1.00 0.00 C ATOM 145 C ILE A 11 31.059 -1.003 4.857 1.00 0.00 C ATOM 146 O ILE A 11 30.619 0.129 5.059 1.00 0.00 O ATOM 147 CB ILE A 11 29.183 -2.536 4.271 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.096 -1.473 4.451 1.00 0.00 C ATOM 149 CG2 ILE A 11 29.435 -3.276 5.579 1.00 0.00 C ATOM 150 CD1 ILE A 11 26.884 -1.959 5.220 1.00 0.00 C ATOM 0 H ILE A 11 31.475 -3.734 3.878 1.00 0.00 H new ATOM 0 HA ILE A 11 30.246 -1.279 2.888 1.00 0.00 H new ATOM 0 HB ILE A 11 28.840 -3.259 3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.523 -0.615 4.970 1.00 0.00 H new ATOM 0 HG13 ILE A 11 27.776 -1.125 3.469 1.00 0.00 H new ATOM 0 HG21 ILE A 11 28.507 -3.731 5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 11 30.182 -4.053 5.419 1.00 0.00 H new ATOM 0 HG23 ILE A 11 29.797 -2.574 6.330 1.00 0.00 H new ATOM 0 HD11 ILE A 11 26.159 -1.150 5.306 1.00 0.00 H new ATOM 0 HD12 ILE A 11 26.430 -2.798 4.692 1.00 0.00 H new ATOM 0 HD13 ILE A 11 27.190 -2.280 6.216 1.00 0.00 H new ATOM 162 N GLU A 12 32.053 -1.528 5.548 1.00 0.00 N ATOM 163 CA GLU A 12 32.696 -0.766 6.617 1.00 0.00 C ATOM 164 C GLU A 12 33.943 -0.042 6.115 1.00 0.00 C ATOM 165 O GLU A 12 34.028 1.185 6.189 1.00 0.00 O ATOM 166 CB GLU A 12 33.043 -1.649 7.820 1.00 0.00 C ATOM 167 CG GLU A 12 32.959 -0.922 9.153 1.00 0.00 C ATOM 168 CD GLU A 12 31.832 -1.434 10.028 1.00 0.00 C ATOM 169 OE1 GLU A 12 31.053 -2.288 9.554 1.00 0.00 O ATOM 170 OE2 GLU A 12 31.728 -0.982 11.188 1.00 0.00 O ATOM 0 H GLU A 12 32.432 -2.463 5.397 1.00 0.00 H new ATOM 0 HA GLU A 12 31.973 -0.019 6.946 1.00 0.00 H new ATOM 0 HB2 GLU A 12 32.368 -2.504 7.839 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.052 -2.042 7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 12 33.905 -1.034 9.683 1.00 0.00 H new ATOM 0 HG3 GLU A 12 32.818 0.144 8.973 1.00 0.00 H new ATOM 177 N SER A 13 34.923 -0.803 5.641 1.00 0.00 N ATOM 178 CA SER A 13 36.180 -0.227 5.172 1.00 0.00 C ATOM 179 C SER A 13 36.140 0.234 3.710 1.00 0.00 C ATOM 180 O SER A 13 36.769 1.232 3.369 1.00 0.00 O ATOM 181 CB SER A 13 37.315 -1.236 5.355 1.00 0.00 C ATOM 182 OG SER A 13 37.196 -1.917 6.593 1.00 0.00 O ATOM 0 H SER A 13 34.872 -1.819 5.571 1.00 0.00 H new ATOM 0 HA SER A 13 36.351 0.663 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.301 -1.956 4.537 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.275 -0.721 5.310 1.00 0.00 H new ATOM 0 HG SER A 13 37.837 -2.658 6.622 1.00 0.00 H new ATOM 188 N LEU A 14 35.426 -0.478 2.841 1.00 0.00 N ATOM 189 CA LEU A 14 35.383 -0.083 1.432 1.00 0.00 C ATOM 190 C LEU A 14 34.505 1.139 1.244 1.00 0.00 C ATOM 191 O LEU A 14 34.942 2.130 0.660 1.00 0.00 O ATOM 192 CB LEU A 14 34.926 -1.238 0.537 1.00 0.00 C ATOM 193 CG LEU A 14 35.188 -1.042 -0.959 1.00 0.00 C ATOM 194 CD1 LEU A 14 36.377 -1.876 -1.407 1.00 0.00 C ATOM 195 CD2 LEU A 14 33.951 -1.405 -1.767 1.00 0.00 C ATOM 0 H LEU A 14 34.883 -1.309 3.076 1.00 0.00 H new ATOM 0 HA LEU A 14 36.397 0.178 1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.428 -2.150 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.857 -1.392 0.686 1.00 0.00 H new ATOM 0 HG LEU A 14 35.420 0.009 -1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 14 36.548 -1.723 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 14 37.264 -1.573 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 14 36.173 -2.930 -1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 14 34.154 -1.260 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.692 -2.448 -1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.120 -0.767 -1.466 1.00 0.00 H new ATOM 207 N SER A 15 33.285 1.090 1.765 1.00 0.00 N ATOM 208 CA SER A 15 32.396 2.242 1.663 1.00 0.00 C ATOM 209 C SER A 15 33.215 3.503 1.921 1.00 0.00 C ATOM 210 O SER A 15 33.209 4.446 1.132 1.00 0.00 O ATOM 211 CB SER A 15 31.250 2.138 2.670 1.00 0.00 C ATOM 212 OG SER A 15 31.543 2.864 3.850 1.00 0.00 O ATOM 0 H SER A 15 32.894 0.284 2.253 1.00 0.00 H new ATOM 0 HA SER A 15 31.955 2.277 0.667 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.332 2.520 2.222 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.073 1.091 2.917 1.00 0.00 H new ATOM 0 HG SER A 15 31.399 2.290 4.631 1.00 0.00 H new ATOM 218 N GLN A 16 33.921 3.494 3.049 1.00 0.00 N ATOM 219 CA GLN A 16 34.764 4.608 3.453 1.00 0.00 C ATOM 220 C GLN A 16 35.396 5.291 2.246 1.00 0.00 C ATOM 221 O GLN A 16 35.640 6.495 2.266 1.00 0.00 O ATOM 222 CB GLN A 16 35.865 4.102 4.391 1.00 0.00 C ATOM 223 CG GLN A 16 36.635 5.208 5.088 1.00 0.00 C ATOM 224 CD GLN A 16 37.370 6.115 4.117 1.00 0.00 C ATOM 225 OE1 GLN A 16 37.951 5.526 3.076 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 37.419 7.331 4.304 1.00 0.00 N flip ATOM 0 H GLN A 16 33.923 2.714 3.706 1.00 0.00 H new ATOM 0 HA GLN A 16 34.140 5.338 3.969 1.00 0.00 H new ATOM 0 HB2 GLN A 16 35.417 3.454 5.144 1.00 0.00 H new ATOM 0 HB3 GLN A 16 36.563 3.491 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 16 35.945 5.805 5.684 1.00 0.00 H new ATOM 0 HG3 GLN A 16 37.353 4.765 5.779 1.00 0.00 H new ATOM 0 HE21 GLN A 16 36.959 7.741 5.117 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.920 7.928 3.646 1.00 0.00 H new ATOM 235 N MET A 17 35.670 4.515 1.201 1.00 0.00 N ATOM 236 CA MET A 17 36.284 5.051 -0.010 1.00 0.00 C ATOM 237 C MET A 17 35.256 5.266 -1.122 1.00 0.00 C ATOM 238 O MET A 17 35.461 6.087 -2.015 1.00 0.00 O ATOM 239 CB MET A 17 37.385 4.112 -0.505 1.00 0.00 C ATOM 240 CG MET A 17 38.592 4.049 0.413 1.00 0.00 C ATOM 241 SD MET A 17 39.903 3.003 -0.244 1.00 0.00 S ATOM 242 CE MET A 17 39.519 3.046 -1.993 1.00 0.00 C ATOM 0 H MET A 17 35.477 3.514 1.168 1.00 0.00 H new ATOM 0 HA MET A 17 36.714 6.020 0.245 1.00 0.00 H new ATOM 0 HB2 MET A 17 36.972 3.109 -0.617 1.00 0.00 H new ATOM 0 HB3 MET A 17 37.709 4.436 -1.494 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.979 5.056 0.569 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.284 3.671 1.388 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.311 2.548 -2.552 1.00 0.00 H new ATOM 0 HE2 MET A 17 38.573 2.535 -2.170 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.439 4.082 -2.323 1.00 0.00 H new ATOM 252 N LEU A 18 34.161 4.514 -1.071 1.00 0.00 N ATOM 253 CA LEU A 18 33.114 4.614 -2.087 1.00 0.00 C ATOM 254 C LEU A 18 32.360 5.945 -2.025 1.00 0.00 C ATOM 255 O LEU A 18 32.361 6.716 -2.984 1.00 0.00 O ATOM 256 CB LEU A 18 32.117 3.464 -1.929 1.00 0.00 C ATOM 257 CG LEU A 18 32.541 2.140 -2.564 1.00 0.00 C ATOM 258 CD1 LEU A 18 34.035 1.919 -2.391 1.00 0.00 C ATOM 259 CD2 LEU A 18 31.756 0.985 -1.957 1.00 0.00 C ATOM 0 H LEU A 18 33.974 3.829 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 18 33.609 4.557 -3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.944 3.299 -0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.165 3.768 -2.364 1.00 0.00 H new ATOM 0 HG LEU A 18 32.323 2.183 -3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.318 0.971 -2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.581 2.732 -2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.279 1.895 -1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.069 0.049 -2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.945 0.941 -0.884 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.691 1.137 -2.132 1.00 0.00 H new ATOM 271 N SER A 19 31.690 6.190 -0.904 1.00 0.00 N ATOM 272 CA SER A 19 30.896 7.406 -0.724 1.00 0.00 C ATOM 273 C SER A 19 31.739 8.584 -0.231 1.00 0.00 C ATOM 274 O SER A 19 31.200 9.616 0.166 1.00 0.00 O ATOM 275 CB SER A 19 29.742 7.145 0.247 1.00 0.00 C ATOM 276 OG SER A 19 28.542 6.852 -0.451 1.00 0.00 O ATOM 0 H SER A 19 31.680 5.561 -0.101 1.00 0.00 H new ATOM 0 HA SER A 19 30.498 7.678 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.997 6.313 0.904 1.00 0.00 H new ATOM 0 HB3 SER A 19 29.593 8.018 0.882 1.00 0.00 H new ATOM 0 HG SER A 19 27.821 6.688 0.192 1.00 0.00 H new ATOM 282 N MET A 20 33.058 8.431 -0.268 1.00 0.00 N ATOM 283 CA MET A 20 33.960 9.495 0.169 1.00 0.00 C ATOM 284 C MET A 20 34.658 10.133 -1.026 1.00 0.00 C ATOM 285 O MET A 20 35.279 11.190 -0.906 1.00 0.00 O ATOM 286 CB MET A 20 35.007 8.951 1.138 1.00 0.00 C ATOM 287 CG MET A 20 34.568 8.980 2.594 1.00 0.00 C ATOM 288 SD MET A 20 33.996 10.610 3.116 1.00 0.00 S ATOM 289 CE MET A 20 35.380 11.154 4.113 1.00 0.00 C ATOM 0 H MET A 20 33.527 7.586 -0.594 1.00 0.00 H new ATOM 0 HA MET A 20 33.362 10.251 0.678 1.00 0.00 H new ATOM 0 HB2 MET A 20 35.247 7.925 0.861 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.923 9.532 1.033 1.00 0.00 H new ATOM 0 HG2 MET A 20 33.769 8.254 2.743 1.00 0.00 H new ATOM 0 HG3 MET A 20 35.400 8.672 3.227 1.00 0.00 H new ATOM 0 HE1 MET A 20 35.175 12.149 4.507 1.00 0.00 H new ATOM 0 HE2 MET A 20 35.528 10.459 4.940 1.00 0.00 H new ATOM 0 HE3 MET A 20 36.280 11.185 3.500 1.00 0.00 H new ATOM 299 N GLY A 21 34.559 9.478 -2.176 1.00 0.00 N ATOM 300 CA GLY A 21 35.189 9.986 -3.376 1.00 0.00 C ATOM 301 C GLY A 21 36.624 9.522 -3.507 1.00 0.00 C ATOM 302 O GLY A 21 37.466 10.235 -4.051 1.00 0.00 O ATOM 0 H GLY A 21 34.052 8.601 -2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 21 34.622 9.660 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 21 35.160 11.076 -3.366 1.00 0.00 H new ATOM 306 N PHE A 22 36.907 8.318 -3.013 1.00 0.00 N ATOM 307 CA PHE A 22 38.242 7.762 -3.084 1.00 0.00 C ATOM 308 C PHE A 22 38.166 6.372 -3.675 1.00 0.00 C ATOM 309 O PHE A 22 37.371 5.543 -3.233 1.00 0.00 O ATOM 310 CB PHE A 22 38.882 7.710 -1.695 1.00 0.00 C ATOM 311 CG PHE A 22 39.161 9.066 -1.108 1.00 0.00 C ATOM 312 CD1 PHE A 22 39.732 10.066 -1.879 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.849 9.342 0.215 1.00 0.00 C ATOM 314 CE1 PHE A 22 39.989 11.313 -1.344 1.00 0.00 C ATOM 315 CE2 PHE A 22 39.103 10.588 0.756 1.00 0.00 C ATOM 316 CZ PHE A 22 39.674 11.575 -0.025 1.00 0.00 C ATOM 0 H PHE A 22 36.222 7.713 -2.559 1.00 0.00 H new ATOM 0 HA PHE A 22 38.861 8.398 -3.717 1.00 0.00 H new ATOM 0 HB2 PHE A 22 38.224 7.161 -1.022 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.816 7.151 -1.755 1.00 0.00 H new ATOM 0 HD1 PHE A 22 39.979 9.868 -2.911 1.00 0.00 H new ATOM 0 HD2 PHE A 22 38.402 8.574 0.829 1.00 0.00 H new ATOM 0 HE1 PHE A 22 40.436 12.082 -1.956 1.00 0.00 H new ATOM 0 HE2 PHE A 22 38.856 10.790 1.788 1.00 0.00 H new ATOM 0 HZ PHE A 22 39.874 12.550 0.395 1.00 0.00 H new ATOM 326 N SER A 23 38.977 6.115 -4.680 1.00 0.00 N ATOM 327 CA SER A 23 38.969 4.820 -5.321 1.00 0.00 C ATOM 328 C SER A 23 40.388 4.362 -5.628 1.00 0.00 C ATOM 329 O SER A 23 41.355 4.978 -5.183 1.00 0.00 O ATOM 330 CB SER A 23 38.143 4.867 -6.608 1.00 0.00 C ATOM 331 OG SER A 23 36.807 5.261 -6.345 1.00 0.00 O ATOM 0 H SER A 23 39.645 6.781 -5.067 1.00 0.00 H new ATOM 0 HA SER A 23 38.514 4.104 -4.636 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.599 5.564 -7.311 1.00 0.00 H new ATOM 0 HB3 SER A 23 38.149 3.886 -7.083 1.00 0.00 H new ATOM 0 HG SER A 23 36.302 5.284 -7.184 1.00 0.00 H new ATOM 337 N ASP A 24 40.515 3.289 -6.399 1.00 0.00 N ATOM 338 CA ASP A 24 41.824 2.777 -6.762 1.00 0.00 C ATOM 339 C ASP A 24 42.548 3.762 -7.667 1.00 0.00 C ATOM 340 O ASP A 24 42.100 4.049 -8.778 1.00 0.00 O ATOM 341 CB ASP A 24 41.691 1.428 -7.470 1.00 0.00 C ATOM 342 CG ASP A 24 41.088 1.562 -8.856 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.990 2.146 -8.969 1.00 0.00 O ATOM 344 OD2 ASP A 24 41.715 1.086 -9.825 1.00 0.00 O ATOM 0 H ASP A 24 39.730 2.761 -6.782 1.00 0.00 H new ATOM 0 HA ASP A 24 42.404 2.643 -5.849 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.673 0.962 -7.547 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.070 0.764 -6.869 1.00 0.00 H new ATOM 349 N GLU A 25 43.675 4.272 -7.191 1.00 0.00 N ATOM 350 CA GLU A 25 44.468 5.222 -7.963 1.00 0.00 C ATOM 351 C GLU A 25 45.419 4.492 -8.914 1.00 0.00 C ATOM 352 O GLU A 25 46.495 4.993 -9.241 1.00 0.00 O ATOM 353 CB GLU A 25 45.255 6.137 -7.024 1.00 0.00 C ATOM 354 CG GLU A 25 45.574 7.498 -7.622 1.00 0.00 C ATOM 355 CD GLU A 25 46.755 8.171 -6.949 1.00 0.00 C ATOM 356 OE1 GLU A 25 47.496 7.479 -6.219 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.940 9.390 -7.152 1.00 0.00 O ATOM 0 H GLU A 25 44.062 4.045 -6.275 1.00 0.00 H new ATOM 0 HA GLU A 25 43.789 5.830 -8.561 1.00 0.00 H new ATOM 0 HB2 GLU A 25 44.684 6.278 -6.106 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.187 5.644 -6.747 1.00 0.00 H new ATOM 0 HG2 GLU A 25 45.784 7.383 -8.685 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.698 8.141 -7.538 1.00 0.00 H new ATOM 364 N GLY A 26 45.005 3.308 -9.357 1.00 0.00 N ATOM 365 CA GLY A 26 45.817 2.520 -10.273 1.00 0.00 C ATOM 366 C GLY A 26 45.464 1.034 -10.295 1.00 0.00 C ATOM 367 O GLY A 26 46.230 0.229 -10.824 1.00 0.00 O ATOM 0 H GLY A 26 44.118 2.877 -9.097 1.00 0.00 H new ATOM 0 HA2 GLY A 26 45.707 2.924 -11.279 1.00 0.00 H new ATOM 0 HA3 GLY A 26 46.866 2.630 -9.999 1.00 0.00 H new ATOM 371 N GLY A 27 44.312 0.659 -9.733 1.00 0.00 N ATOM 372 CA GLY A 27 43.914 -0.737 -9.725 1.00 0.00 C ATOM 373 C GLY A 27 44.573 -1.516 -8.607 1.00 0.00 C ATOM 374 O GLY A 27 44.768 -2.728 -8.712 1.00 0.00 O ATOM 0 H GLY A 27 43.653 1.296 -9.286 1.00 0.00 H new ATOM 0 HA2 GLY A 27 42.831 -0.803 -9.621 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.171 -1.191 -10.682 1.00 0.00 H new ATOM 378 N TRP A 28 44.914 -0.818 -7.533 1.00 0.00 N ATOM 379 CA TRP A 28 45.556 -1.447 -6.390 1.00 0.00 C ATOM 380 C TRP A 28 44.545 -1.804 -5.311 1.00 0.00 C ATOM 381 O TRP A 28 44.719 -2.792 -4.614 1.00 0.00 O ATOM 382 CB TRP A 28 46.632 -0.535 -5.804 1.00 0.00 C ATOM 383 CG TRP A 28 46.139 0.850 -5.563 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.433 1.954 -6.298 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.253 1.280 -4.523 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.786 3.044 -5.784 1.00 0.00 N ATOM 387 CE2 TRP A 28 45.052 2.658 -4.697 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.608 0.635 -3.465 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.230 3.403 -3.855 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.796 1.373 -2.628 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.611 2.744 -2.827 1.00 0.00 C ATOM 0 H TRP A 28 44.756 0.184 -7.430 1.00 0.00 H new ATOM 0 HA TRP A 28 46.021 -2.367 -6.745 1.00 0.00 H new ATOM 0 HB2 TRP A 28 46.990 -0.958 -4.865 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.484 -0.501 -6.483 1.00 0.00 H new ATOM 0 HD1 TRP A 28 47.082 1.969 -7.161 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.842 3.993 -6.153 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.743 -0.424 -3.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 44.086 4.462 -4.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.295 0.883 -1.806 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.967 3.294 -2.157 1.00 0.00 H new ATOM 402 N LEU A 29 43.501 -0.992 -5.158 1.00 0.00 N ATOM 403 CA LEU A 29 42.497 -1.255 -4.130 1.00 0.00 C ATOM 404 C LEU A 29 42.221 -2.750 -4.040 1.00 0.00 C ATOM 405 O LEU A 29 42.566 -3.391 -3.047 1.00 0.00 O ATOM 406 CB LEU A 29 41.210 -0.467 -4.401 1.00 0.00 C ATOM 407 CG LEU A 29 39.946 -1.047 -3.761 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.858 -0.642 -2.296 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.705 -0.589 -4.514 1.00 0.00 C ATOM 0 H LEU A 29 43.329 -0.160 -5.722 1.00 0.00 H new ATOM 0 HA LEU A 29 42.887 -0.919 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.345 0.553 -4.042 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.059 -0.408 -5.479 1.00 0.00 H new ATOM 0 HG LEU A 29 40.001 -2.134 -3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.954 -1.062 -1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.730 -1.018 -1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.827 0.445 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 29 37.817 -1.012 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.645 0.499 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.762 -0.926 -5.549 1.00 0.00 H new ATOM 421 N THR A 30 41.621 -3.310 -5.084 1.00 0.00 N ATOM 422 CA THR A 30 41.334 -4.740 -5.110 1.00 0.00 C ATOM 423 C THR A 30 42.503 -5.522 -4.512 1.00 0.00 C ATOM 424 O THR A 30 42.322 -6.607 -3.961 1.00 0.00 O ATOM 425 CB THR A 30 41.072 -5.208 -6.541 1.00 0.00 C ATOM 426 OG1 THR A 30 41.377 -6.584 -6.685 1.00 0.00 O ATOM 427 CG2 THR A 30 41.878 -4.447 -7.571 1.00 0.00 C ATOM 0 H THR A 30 41.326 -2.801 -5.917 1.00 0.00 H new ATOM 0 HA THR A 30 40.440 -4.924 -4.514 1.00 0.00 H new ATOM 0 HB THR A 30 40.013 -5.021 -6.718 1.00 0.00 H new ATOM 0 HG1 THR A 30 41.201 -6.863 -7.608 1.00 0.00 H new ATOM 0 HG21 THR A 30 41.647 -4.826 -8.566 1.00 0.00 H new ATOM 0 HG22 THR A 30 41.627 -3.388 -7.519 1.00 0.00 H new ATOM 0 HG23 THR A 30 42.941 -4.578 -7.370 1.00 0.00 H new ATOM 435 N ARG A 31 43.700 -4.950 -4.623 1.00 0.00 N ATOM 436 CA ARG A 31 44.912 -5.567 -4.093 1.00 0.00 C ATOM 437 C ARG A 31 45.217 -5.047 -2.685 1.00 0.00 C ATOM 438 O ARG A 31 45.288 -5.821 -1.729 1.00 0.00 O ATOM 439 CB ARG A 31 46.101 -5.284 -5.018 1.00 0.00 C ATOM 440 CG ARG A 31 45.698 -4.855 -6.421 1.00 0.00 C ATOM 441 CD ARG A 31 46.913 -4.594 -7.301 1.00 0.00 C ATOM 442 NE ARG A 31 47.972 -5.577 -7.097 1.00 0.00 N ATOM 443 CZ ARG A 31 47.935 -6.816 -7.578 1.00 0.00 C ATOM 444 NH1 ARG A 31 46.887 -7.230 -8.279 1.00 0.00 N ATOM 445 NH2 ARG A 31 48.947 -7.644 -7.362 1.00 0.00 N ATOM 0 H ARG A 31 43.856 -4.052 -5.080 1.00 0.00 H new ATOM 0 HA ARG A 31 44.748 -6.643 -4.039 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.718 -4.504 -4.573 1.00 0.00 H new ATOM 0 HB3 ARG A 31 46.719 -6.180 -5.085 1.00 0.00 H new ATOM 0 HG2 ARG A 31 45.080 -5.629 -6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 31 45.089 -3.953 -6.365 1.00 0.00 H new ATOM 0 HD2 ARG A 31 46.609 -4.605 -8.348 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.302 -3.597 -7.092 1.00 0.00 H new ATOM 0 HE ARG A 31 48.789 -5.297 -6.554 1.00 0.00 H new ATOM 0 HH11 ARG A 31 46.106 -6.597 -8.451 1.00 0.00 H new ATOM 0 HH12 ARG A 31 46.863 -8.181 -8.646 1.00 0.00 H new ATOM 0 HH21 ARG A 31 49.756 -7.331 -6.826 1.00 0.00 H new ATOM 0 HH22 ARG A 31 48.916 -8.594 -7.732 1.00 0.00 H new ATOM 459 N LEU A 32 45.397 -3.732 -2.567 1.00 0.00 N ATOM 460 CA LEU A 32 45.694 -3.101 -1.286 1.00 0.00 C ATOM 461 C LEU A 32 44.770 -3.615 -0.183 1.00 0.00 C ATOM 462 O LEU A 32 45.208 -4.305 0.737 1.00 0.00 O ATOM 463 CB LEU A 32 45.558 -1.582 -1.424 1.00 0.00 C ATOM 464 CG LEU A 32 46.164 -0.760 -0.290 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.344 -0.914 0.980 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.610 -1.166 -0.058 1.00 0.00 C ATOM 0 H LEU A 32 45.341 -3.081 -3.350 1.00 0.00 H new ATOM 0 HA LEU A 32 46.716 -3.355 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.026 -1.277 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.499 -1.336 -1.502 1.00 0.00 H new ATOM 0 HG LEU A 32 46.147 0.292 -0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.792 -0.320 1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.326 -0.569 0.800 1.00 0.00 H new ATOM 0 HD13 LEU A 32 45.325 -1.963 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 32 48.029 -0.571 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.653 -2.223 0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.186 -0.996 -0.968 1.00 0.00 H new ATOM 478 N LEU A 33 43.491 -3.274 -0.285 1.00 0.00 N ATOM 479 CA LEU A 33 42.505 -3.699 0.704 1.00 0.00 C ATOM 480 C LEU A 33 42.626 -5.195 0.985 1.00 0.00 C ATOM 481 O LEU A 33 43.046 -5.608 2.068 1.00 0.00 O ATOM 482 CB LEU A 33 41.097 -3.377 0.201 1.00 0.00 C ATOM 483 CG LEU A 33 40.388 -2.239 0.938 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.054 -0.907 0.634 1.00 0.00 C ATOM 485 CD2 LEU A 33 38.915 -2.198 0.559 1.00 0.00 C ATOM 0 H LEU A 33 43.111 -2.705 -1.042 1.00 0.00 H new ATOM 0 HA LEU A 33 42.692 -3.159 1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.156 -3.123 -0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 33 40.486 -4.276 0.279 1.00 0.00 H new ATOM 0 HG LEU A 33 40.465 -2.423 2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.535 -0.111 1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.095 -0.939 0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.010 -0.714 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.425 -1.383 1.092 1.00 0.00 H new ATOM 0 HD22 LEU A 33 38.820 -2.038 -0.515 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.444 -3.143 0.829 1.00 0.00 H new ATOM 497 N GLN A 34 42.246 -5.996 -0.001 1.00 0.00 N ATOM 498 CA GLN A 34 42.289 -7.450 0.108 1.00 0.00 C ATOM 499 C GLN A 34 43.452 -7.933 0.976 1.00 0.00 C ATOM 500 O GLN A 34 43.353 -8.969 1.634 1.00 0.00 O ATOM 501 CB GLN A 34 42.402 -8.056 -1.286 1.00 0.00 C ATOM 502 CG GLN A 34 41.207 -8.908 -1.681 1.00 0.00 C ATOM 503 CD GLN A 34 40.180 -8.137 -2.488 1.00 0.00 C ATOM 504 OE1 GLN A 34 39.801 -6.963 -1.996 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 39.732 -8.591 -3.541 1.00 0.00 N flip ATOM 0 H GLN A 34 41.899 -5.658 -0.899 1.00 0.00 H new ATOM 0 HA GLN A 34 41.367 -7.774 0.591 1.00 0.00 H new ATOM 0 HB2 GLN A 34 42.520 -7.253 -2.013 1.00 0.00 H new ATOM 0 HB3 GLN A 34 43.304 -8.666 -1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 34 41.552 -9.763 -2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 34 40.734 -9.303 -0.782 1.00 0.00 H new ATOM 0 HE21 GLN A 34 40.051 -9.498 -3.882 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.041 -8.061 -4.072 1.00 0.00 H new ATOM 514 N THR A 35 44.549 -7.184 0.978 1.00 0.00 N ATOM 515 CA THR A 35 45.718 -7.552 1.775 1.00 0.00 C ATOM 516 C THR A 35 45.477 -7.224 3.244 1.00 0.00 C ATOM 517 O THR A 35 45.431 -8.112 4.095 1.00 0.00 O ATOM 518 CB THR A 35 46.958 -6.820 1.264 1.00 0.00 C ATOM 519 OG1 THR A 35 47.116 -7.017 -0.129 1.00 0.00 O ATOM 520 CG2 THR A 35 48.238 -7.264 1.936 1.00 0.00 C ATOM 0 H THR A 35 44.655 -6.323 0.441 1.00 0.00 H new ATOM 0 HA THR A 35 45.884 -8.625 1.680 1.00 0.00 H new ATOM 0 HB THR A 35 46.789 -5.769 1.500 1.00 0.00 H new ATOM 0 HG1 THR A 35 46.377 -6.585 -0.606 1.00 0.00 H new ATOM 0 HG21 THR A 35 49.078 -6.704 1.525 1.00 0.00 H new ATOM 0 HG22 THR A 35 48.169 -7.080 3.008 1.00 0.00 H new ATOM 0 HG23 THR A 35 48.391 -8.329 1.760 1.00 0.00 H new ATOM 528 N LYS A 36 45.313 -5.938 3.523 1.00 0.00 N ATOM 529 CA LYS A 36 45.061 -5.454 4.880 1.00 0.00 C ATOM 530 C LYS A 36 43.618 -5.729 5.309 1.00 0.00 C ATOM 531 O LYS A 36 42.978 -4.883 5.932 1.00 0.00 O ATOM 532 CB LYS A 36 45.357 -3.956 4.973 1.00 0.00 C ATOM 533 CG LYS A 36 46.824 -3.614 4.778 1.00 0.00 C ATOM 534 CD LYS A 36 47.066 -2.949 3.435 1.00 0.00 C ATOM 535 CE LYS A 36 48.319 -2.089 3.461 1.00 0.00 C ATOM 536 NZ LYS A 36 49.413 -2.725 4.246 1.00 0.00 N ATOM 0 H LYS A 36 45.350 -5.200 2.820 1.00 0.00 H new ATOM 0 HA LYS A 36 45.725 -5.993 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 36 44.767 -3.430 4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.033 -3.590 5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 36 47.154 -2.951 5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.423 -4.522 4.849 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.162 -3.711 2.662 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.206 -2.334 3.171 1.00 0.00 H new ATOM 0 HE2 LYS A 36 48.660 -1.913 2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 36 48.082 -1.116 3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.325 -2.306 3.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 49.249 -2.567 5.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.430 -3.747 4.053 1.00 0.00 H new ATOM 550 N ASN A 37 43.103 -6.909 4.964 1.00 0.00 N ATOM 551 CA ASN A 37 41.738 -7.276 5.309 1.00 0.00 C ATOM 552 C ASN A 37 40.782 -6.154 4.934 1.00 0.00 C ATOM 553 O ASN A 37 39.914 -5.771 5.717 1.00 0.00 O ATOM 554 CB ASN A 37 41.628 -7.590 6.803 1.00 0.00 C ATOM 555 CG ASN A 37 41.775 -6.353 7.667 1.00 0.00 C ATOM 556 OD1 ASN A 37 40.800 -5.657 7.945 1.00 0.00 O ATOM 557 ND2 ASN A 37 43.000 -6.075 8.099 1.00 0.00 N ATOM 0 H ASN A 37 43.614 -7.624 4.446 1.00 0.00 H new ATOM 0 HA ASN A 37 41.467 -8.170 4.748 1.00 0.00 H new ATOM 0 HB2 ASN A 37 40.664 -8.057 7.003 1.00 0.00 H new ATOM 0 HB3 ASN A 37 42.395 -8.314 7.077 1.00 0.00 H new ATOM 0 HD21 ASN A 37 43.160 -5.256 8.686 1.00 0.00 H new ATOM 0 HD22 ASN A 37 43.780 -6.680 7.844 1.00 0.00 H new ATOM 564 N TYR A 38 40.957 -5.625 3.726 1.00 0.00 N ATOM 565 CA TYR A 38 40.121 -4.540 3.235 1.00 0.00 C ATOM 566 C TYR A 38 40.186 -3.348 4.179 1.00 0.00 C ATOM 567 O TYR A 38 39.199 -3.000 4.826 1.00 0.00 O ATOM 568 CB TYR A 38 38.675 -5.006 3.075 1.00 0.00 C ATOM 569 CG TYR A 38 38.516 -6.161 2.113 1.00 0.00 C ATOM 570 CD1 TYR A 38 38.939 -7.438 2.456 1.00 0.00 C ATOM 571 CD2 TYR A 38 37.942 -5.973 0.864 1.00 0.00 C ATOM 572 CE1 TYR A 38 38.793 -8.497 1.581 1.00 0.00 C ATOM 573 CE2 TYR A 38 37.793 -7.025 -0.018 1.00 0.00 C ATOM 574 CZ TYR A 38 38.218 -8.285 0.345 1.00 0.00 C ATOM 575 OH TYR A 38 38.073 -9.335 -0.531 1.00 0.00 O ATOM 0 H TYR A 38 41.674 -5.933 3.069 1.00 0.00 H new ATOM 0 HA TYR A 38 40.498 -4.234 2.259 1.00 0.00 H new ATOM 0 HB2 TYR A 38 38.286 -5.300 4.050 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.068 -4.169 2.729 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.390 -7.606 3.423 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.606 -4.988 0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 38 39.127 -9.485 1.863 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.346 -6.861 -0.987 1.00 0.00 H new ATOM 0 HH TYR A 38 37.650 -9.017 -1.356 1.00 0.00 H new ATOM 585 N ASP A 39 41.358 -2.729 4.257 1.00 0.00 N ATOM 586 CA ASP A 39 41.550 -1.578 5.133 1.00 0.00 C ATOM 587 C ASP A 39 41.969 -0.347 4.348 1.00 0.00 C ATOM 588 O ASP A 39 42.947 -0.376 3.603 1.00 0.00 O ATOM 589 CB ASP A 39 42.593 -1.895 6.206 1.00 0.00 C ATOM 590 CG ASP A 39 42.065 -2.854 7.256 1.00 0.00 C ATOM 591 OD1 ASP A 39 40.943 -3.371 7.076 1.00 0.00 O ATOM 592 OD2 ASP A 39 42.777 -3.089 8.256 1.00 0.00 O ATOM 0 H ASP A 39 42.186 -3.002 3.728 1.00 0.00 H new ATOM 0 HA ASP A 39 40.595 -1.363 5.613 1.00 0.00 H new ATOM 0 HB2 ASP A 39 43.476 -2.326 5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 39 42.908 -0.970 6.688 1.00 0.00 H new ATOM 597 N ILE A 40 41.224 0.740 4.527 1.00 0.00 N ATOM 598 CA ILE A 40 41.525 1.978 3.843 1.00 0.00 C ATOM 599 C ILE A 40 42.577 2.735 4.613 1.00 0.00 C ATOM 600 O ILE A 40 43.245 3.619 4.076 1.00 0.00 O ATOM 601 CB ILE A 40 40.280 2.868 3.671 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.857 3.469 5.015 1.00 0.00 C ATOM 603 CG2 ILE A 40 39.144 2.071 3.057 1.00 0.00 C ATOM 604 CD1 ILE A 40 39.170 2.480 5.934 1.00 0.00 C ATOM 0 H ILE A 40 40.410 0.781 5.141 1.00 0.00 H new ATOM 0 HA ILE A 40 41.889 1.722 2.848 1.00 0.00 H new ATOM 0 HB ILE A 40 40.529 3.688 2.997 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.738 3.868 5.518 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.186 4.309 4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 40 38.270 2.713 2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.450 1.695 2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.895 1.233 3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.899 2.977 6.866 1.00 0.00 H new ATOM 0 HD12 ILE A 40 38.270 2.099 5.451 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.846 1.652 6.147 1.00 0.00 H new ATOM 616 N GLY A 41 42.725 2.374 5.885 1.00 0.00 N ATOM 617 CA GLY A 41 43.703 3.018 6.716 1.00 0.00 C ATOM 618 C GLY A 41 44.957 3.321 5.944 1.00 0.00 C ATOM 619 O GLY A 41 45.589 4.363 6.125 1.00 0.00 O ATOM 0 H GLY A 41 42.180 1.646 6.347 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.289 3.942 7.120 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.941 2.377 7.565 1.00 0.00 H new ATOM 623 N ALA A 42 45.284 2.407 5.052 1.00 0.00 N ATOM 624 CA ALA A 42 46.438 2.547 4.190 1.00 0.00 C ATOM 625 C ALA A 42 45.991 3.045 2.833 1.00 0.00 C ATOM 626 O ALA A 42 46.671 3.846 2.192 1.00 0.00 O ATOM 627 CB ALA A 42 47.179 1.224 4.064 1.00 0.00 C ATOM 0 H ALA A 42 44.756 1.547 4.905 1.00 0.00 H new ATOM 0 HA ALA A 42 47.126 3.271 4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.043 1.352 3.412 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.513 0.899 5.049 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.513 0.473 3.641 1.00 0.00 H new ATOM 633 N ALA A 43 44.827 2.574 2.410 1.00 0.00 N ATOM 634 CA ALA A 43 44.271 2.989 1.126 1.00 0.00 C ATOM 635 C ALA A 43 44.243 4.506 1.045 1.00 0.00 C ATOM 636 O ALA A 43 44.301 5.087 -0.038 1.00 0.00 O ATOM 637 CB ALA A 43 42.873 2.423 0.922 1.00 0.00 C ATOM 0 H ALA A 43 44.252 1.911 2.930 1.00 0.00 H new ATOM 0 HA ALA A 43 44.908 2.597 0.333 1.00 0.00 H new ATOM 0 HB1 ALA A 43 42.485 2.750 -0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.914 1.334 0.947 1.00 0.00 H new ATOM 0 HB3 ALA A 43 42.217 2.779 1.716 1.00 0.00 H new ATOM 643 N LEU A 44 44.165 5.139 2.211 1.00 0.00 N ATOM 644 CA LEU A 44 44.141 6.591 2.296 1.00 0.00 C ATOM 645 C LEU A 44 45.440 7.173 1.753 1.00 0.00 C ATOM 646 O LEU A 44 45.440 7.904 0.763 1.00 0.00 O ATOM 647 CB LEU A 44 43.929 7.030 3.746 1.00 0.00 C ATOM 648 CG LEU A 44 42.498 7.440 4.092 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.556 6.254 3.952 1.00 0.00 C ATOM 650 CD2 LEU A 44 42.432 8.018 5.498 1.00 0.00 C ATOM 0 H LEU A 44 44.117 4.665 3.113 1.00 0.00 H new ATOM 0 HA LEU A 44 43.314 6.964 1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 44 44.227 6.214 4.404 1.00 0.00 H new ATOM 0 HB3 LEU A 44 44.593 7.868 3.957 1.00 0.00 H new ATOM 0 HG LEU A 44 42.181 8.213 3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.541 6.564 4.202 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.581 5.889 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.870 5.459 4.628 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.405 8.304 5.726 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.768 7.269 6.215 1.00 0.00 H new ATOM 0 HD23 LEU A 44 43.076 8.895 5.561 1.00 0.00 H new ATOM 662 N ASP A 45 46.544 6.844 2.412 1.00 0.00 N ATOM 663 CA ASP A 45 47.853 7.335 2.001 1.00 0.00 C ATOM 664 C ASP A 45 47.987 7.372 0.478 1.00 0.00 C ATOM 665 O ASP A 45 48.738 8.180 -0.066 1.00 0.00 O ATOM 666 CB ASP A 45 48.957 6.464 2.604 1.00 0.00 C ATOM 667 CG ASP A 45 50.295 6.674 1.923 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.555 5.998 0.906 1.00 0.00 O ATOM 669 OD2 ASP A 45 51.082 7.515 2.406 1.00 0.00 O ATOM 0 H ASP A 45 46.559 6.239 3.233 1.00 0.00 H new ATOM 0 HA ASP A 45 47.956 8.355 2.371 1.00 0.00 H new ATOM 0 HB2 ASP A 45 49.054 6.688 3.666 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.673 5.415 2.525 1.00 0.00 H new ATOM 674 N THR A 46 47.267 6.485 -0.202 1.00 0.00 N ATOM 675 CA THR A 46 47.325 6.414 -1.661 1.00 0.00 C ATOM 676 C THR A 46 46.182 7.177 -2.338 1.00 0.00 C ATOM 677 O THR A 46 46.402 7.864 -3.336 1.00 0.00 O ATOM 678 CB THR A 46 47.314 4.956 -2.117 1.00 0.00 C ATOM 679 OG1 THR A 46 46.052 4.364 -1.875 1.00 0.00 O ATOM 680 CG2 THR A 46 48.359 4.106 -1.428 1.00 0.00 C ATOM 0 H THR A 46 46.639 5.807 0.230 1.00 0.00 H new ATOM 0 HA THR A 46 48.256 6.893 -1.964 1.00 0.00 H new ATOM 0 HB THR A 46 47.538 4.986 -3.183 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.804 3.800 -2.637 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.297 3.082 -1.798 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.350 4.508 -1.637 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.184 4.115 -0.352 1.00 0.00 H new ATOM 688 N ILE A 47 44.964 7.050 -1.812 1.00 0.00 N ATOM 689 CA ILE A 47 43.809 7.729 -2.403 1.00 0.00 C ATOM 690 C ILE A 47 43.715 9.187 -1.958 1.00 0.00 C ATOM 691 O ILE A 47 42.706 9.611 -1.394 1.00 0.00 O ATOM 692 CB ILE A 47 42.486 7.017 -2.055 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.185 7.180 -0.564 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.557 5.546 -2.451 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.424 6.022 0.048 1.00 0.00 C ATOM 0 H ILE A 47 44.751 6.490 -0.987 1.00 0.00 H new ATOM 0 HA ILE A 47 43.962 7.695 -3.482 1.00 0.00 H new ATOM 0 HB ILE A 47 41.672 7.473 -2.618 1.00 0.00 H new ATOM 0 HG12 ILE A 47 43.125 7.306 -0.027 1.00 0.00 H new ATOM 0 HG13 ILE A 47 41.610 8.095 -0.419 1.00 0.00 H new ATOM 0 HG21 ILE A 47 41.617 5.056 -2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 47 42.732 5.466 -3.524 1.00 0.00 H new ATOM 0 HG23 ILE A 47 43.373 5.063 -1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.252 6.218 1.106 1.00 0.00 H new ATOM 0 HD12 ILE A 47 40.466 5.907 -0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 47 42.005 5.106 -0.062 1.00 0.00 H new ATOM 707 N GLN A 48 44.766 9.951 -2.229 1.00 0.00 N ATOM 708 CA GLN A 48 44.804 11.367 -1.874 1.00 0.00 C ATOM 709 C GLN A 48 44.790 11.559 -0.360 1.00 0.00 C ATOM 710 O GLN A 48 43.892 12.197 0.189 1.00 0.00 O ATOM 711 CB GLN A 48 43.621 12.103 -2.506 1.00 0.00 C ATOM 712 CG GLN A 48 43.325 11.670 -3.933 1.00 0.00 C ATOM 713 CD GLN A 48 41.953 11.039 -4.077 1.00 0.00 C ATOM 714 OE1 GLN A 48 40.932 11.719 -3.973 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.922 9.733 -4.317 1.00 0.00 N ATOM 0 H GLN A 48 45.608 9.613 -2.696 1.00 0.00 H new ATOM 0 HA GLN A 48 45.734 11.784 -2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.734 11.939 -1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 48 43.823 13.174 -2.495 1.00 0.00 H new ATOM 0 HG2 GLN A 48 43.395 12.535 -4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 48 44.084 10.959 -4.258 1.00 0.00 H new ATOM 0 HE21 GLN A 48 42.793 9.208 -4.396 1.00 0.00 H new ATOM 0 HE22 GLN A 48 41.027 9.255 -4.423 1.00 0.00 H new ATOM 724 N TYR A 49 45.798 11.007 0.302 1.00 0.00 N ATOM 725 CA TYR A 49 45.913 11.118 1.752 1.00 0.00 C ATOM 726 C TYR A 49 47.318 10.766 2.218 1.00 0.00 C ATOM 727 O TYR A 49 47.501 10.148 3.266 1.00 0.00 O ATOM 728 CB TYR A 49 44.888 10.217 2.441 1.00 0.00 C ATOM 729 CG TYR A 49 43.711 10.974 3.012 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.903 12.042 3.879 1.00 0.00 C ATOM 731 CD2 TYR A 49 42.411 10.625 2.676 1.00 0.00 C ATOM 732 CE1 TYR A 49 42.828 12.740 4.397 1.00 0.00 C ATOM 733 CE2 TYR A 49 41.331 11.319 3.188 1.00 0.00 C ATOM 734 CZ TYR A 49 41.544 12.376 4.048 1.00 0.00 C ATOM 735 OH TYR A 49 40.472 13.071 4.559 1.00 0.00 O ATOM 0 H TYR A 49 46.549 10.477 -0.141 1.00 0.00 H new ATOM 0 HA TYR A 49 45.712 12.154 2.026 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.524 9.480 1.725 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.380 9.666 3.243 1.00 0.00 H new ATOM 0 HD1 TYR A 49 44.907 12.331 4.153 1.00 0.00 H new ATOM 0 HD2 TYR A 49 42.240 9.797 2.003 1.00 0.00 H new ATOM 0 HE1 TYR A 49 42.993 13.567 5.072 1.00 0.00 H new ATOM 0 HE2 TYR A 49 40.325 11.035 2.916 1.00 0.00 H new ATOM 0 HH TYR A 49 39.639 12.688 4.213 1.00 0.00 H new