USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 LYS NZ :NH3+ 162:sc= -0.0359 (180deg=-0.286) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.0741 K(o=-0.11,f=-1.6) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0.0334 X(o=0.033,f=-0.18) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 CYS SG : rot -105:sc= 1.46 USER MOD Single : A 48 ASN : amide:sc=-0.00836 X(o=-0.0084,f=0) USER MOD Single : A 57 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.27) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.340 -5.316 3.541 1.00 0.00 N ATOM 67 CA ARG A 8 0.138 -4.980 2.788 1.00 0.00 C ATOM 68 C ARG A 8 0.479 -4.127 1.570 1.00 0.00 C ATOM 69 O ARG A 8 1.611 -3.667 1.419 1.00 0.00 O ATOM 70 CB ARG A 8 -0.858 -4.238 3.681 1.00 0.00 C ATOM 71 CG ARG A 8 -2.310 -4.441 3.275 1.00 0.00 C ATOM 72 CD ARG A 8 -3.245 -4.299 4.466 1.00 0.00 C ATOM 73 NE ARG A 8 -4.621 -4.651 4.124 1.00 0.00 N ATOM 74 CZ ARG A 8 -5.542 -4.977 5.024 1.00 0.00 C ATOM 75 NH1 ARG A 8 -5.234 -4.996 6.314 1.00 0.00 N ATOM 76 NH2 ARG A 8 -6.772 -5.284 4.636 1.00 0.00 N ATOM 0 HA ARG A 8 -0.315 -5.909 2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.728 -4.571 4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.629 -3.173 3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.580 -3.713 2.510 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.431 -5.430 2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.898 -4.938 5.278 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.213 -3.273 4.832 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.889 -4.646 3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.289 -4.760 6.616 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.942 -5.247 7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.013 -5.270 3.645 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.478 -5.534 5.329 1.00 0.00 H new ATOM 90 N ARG A 9 -0.508 -3.920 0.704 1.00 0.00 N ATOM 91 CA ARG A 9 -0.312 -3.123 -0.501 1.00 0.00 C ATOM 92 C ARG A 9 -1.547 -2.280 -0.802 1.00 0.00 C ATOM 93 O ARG A 9 -2.673 -2.774 -0.767 1.00 0.00 O ATOM 94 CB ARG A 9 0.001 -4.031 -1.693 1.00 0.00 C ATOM 95 CG ARG A 9 1.133 -5.011 -1.431 1.00 0.00 C ATOM 96 CD ARG A 9 1.462 -5.828 -2.671 1.00 0.00 C ATOM 97 NE ARG A 9 2.028 -7.131 -2.333 1.00 0.00 N ATOM 98 CZ ARG A 9 3.310 -7.322 -2.042 1.00 0.00 C ATOM 99 NH1 ARG A 9 4.153 -6.299 -2.046 1.00 0.00 N ATOM 100 NH2 ARG A 9 3.749 -8.537 -1.745 1.00 0.00 N ATOM 0 H ARG A 9 -1.451 -4.293 0.814 1.00 0.00 H new ATOM 0 HA ARG A 9 0.531 -2.454 -0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.897 -4.589 -1.960 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.259 -3.412 -2.552 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.020 -4.466 -1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.855 -5.680 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.558 -5.968 -3.263 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.168 -5.276 -3.292 1.00 0.00 H new ATOM 0 HE ARG A 9 1.405 -7.939 -2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.818 -5.363 -2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.137 -6.448 -1.822 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.102 -9.326 -1.740 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.733 -8.683 -1.522 1.00 0.00 H new ATOM 114 N ALA A 10 -1.327 -1.002 -1.097 1.00 0.00 N ATOM 115 CA ALA A 10 -2.421 -0.090 -1.406 1.00 0.00 C ATOM 116 C ALA A 10 -2.333 0.407 -2.845 1.00 0.00 C ATOM 117 O ALA A 10 -1.242 0.637 -3.367 1.00 0.00 O ATOM 118 CB ALA A 10 -2.417 1.084 -0.439 1.00 0.00 C ATOM 0 H ALA A 10 -0.401 -0.576 -1.128 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.358 -0.635 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.239 1.758 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.537 0.716 0.580 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.472 1.621 -0.522 1.00 0.00 H new ATOM 124 N LYS A 11 -3.487 0.569 -3.482 1.00 0.00 N ATOM 125 CA LYS A 11 -3.542 1.039 -4.861 1.00 0.00 C ATOM 126 C LYS A 11 -3.866 2.529 -4.916 1.00 0.00 C ATOM 127 O LYS A 11 -4.794 2.996 -4.256 1.00 0.00 O ATOM 128 CB LYS A 11 -4.589 0.249 -5.649 1.00 0.00 C ATOM 129 CG LYS A 11 -4.507 0.462 -7.151 1.00 0.00 C ATOM 130 CD LYS A 11 -5.770 -0.012 -7.851 1.00 0.00 C ATOM 131 CE LYS A 11 -6.876 1.030 -7.770 1.00 0.00 C ATOM 132 NZ LYS A 11 -6.564 2.235 -8.587 1.00 0.00 N ATOM 0 H LYS A 11 -4.399 0.381 -3.065 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.562 0.882 -5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.469 -0.813 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.583 0.534 -5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.348 1.520 -7.361 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.646 -0.075 -7.549 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.549 -0.229 -8.896 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.111 -0.943 -7.398 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.813 0.592 -8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.023 1.324 -6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.437 2.774 -8.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.882 2.832 -8.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.155 1.941 -9.497 1.00 0.00 H new ATOM 146 N ALA A 12 -3.096 3.269 -5.707 1.00 0.00 N ATOM 147 CA ALA A 12 -3.304 4.703 -5.851 1.00 0.00 C ATOM 148 C ALA A 12 -4.508 4.998 -6.739 1.00 0.00 C ATOM 149 O ALA A 12 -4.445 4.839 -7.959 1.00 0.00 O ATOM 150 CB ALA A 12 -2.054 5.363 -6.414 1.00 0.00 C ATOM 0 H ALA A 12 -2.322 2.898 -6.258 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.506 5.117 -4.863 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.223 6.435 -6.517 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.216 5.191 -5.738 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.826 4.937 -7.391 1.00 0.00 H new ATOM 156 N LEU A 13 -5.603 5.427 -6.122 1.00 0.00 N ATOM 157 CA LEU A 13 -6.821 5.743 -6.859 1.00 0.00 C ATOM 158 C LEU A 13 -6.609 6.946 -7.773 1.00 0.00 C ATOM 159 O LEU A 13 -7.374 7.167 -8.712 1.00 0.00 O ATOM 160 CB LEU A 13 -7.969 6.024 -5.888 1.00 0.00 C ATOM 161 CG LEU A 13 -8.145 5.018 -4.749 1.00 0.00 C ATOM 162 CD1 LEU A 13 -9.011 5.607 -3.646 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.751 3.724 -5.270 1.00 0.00 C ATOM 0 H LEU A 13 -5.672 5.564 -5.114 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.076 4.881 -7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.817 7.012 -5.453 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.898 6.065 -6.457 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.163 4.795 -4.332 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.125 4.877 -2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.538 6.507 -3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.992 5.860 -4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.869 3.020 -4.446 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.725 3.931 -5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.094 3.292 -6.025 1.00 0.00 H new ATOM 175 N LEU A 14 -5.565 7.718 -7.493 1.00 0.00 N ATOM 176 CA LEU A 14 -5.250 8.898 -8.292 1.00 0.00 C ATOM 177 C LEU A 14 -3.776 9.267 -8.160 1.00 0.00 C ATOM 178 O LEU A 14 -3.057 8.706 -7.332 1.00 0.00 O ATOM 179 CB LEU A 14 -6.124 10.078 -7.862 1.00 0.00 C ATOM 180 CG LEU A 14 -5.929 10.570 -6.428 1.00 0.00 C ATOM 181 CD1 LEU A 14 -6.284 12.044 -6.317 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.763 9.744 -5.461 1.00 0.00 C ATOM 0 H LEU A 14 -4.922 7.549 -6.719 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.455 8.664 -9.337 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.934 10.911 -8.539 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.169 9.795 -7.989 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.879 10.449 -6.163 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.139 12.377 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.642 12.624 -6.980 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.326 12.190 -6.602 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.611 10.109 -4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.817 9.831 -5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.460 8.699 -5.520 1.00 0.00 H new ATOM 194 N ASP A 15 -3.333 10.214 -8.978 1.00 0.00 N ATOM 195 CA ASP A 15 -1.945 10.662 -8.950 1.00 0.00 C ATOM 196 C ASP A 15 -1.721 11.671 -7.828 1.00 0.00 C ATOM 197 O ASP A 15 -2.524 12.583 -7.630 1.00 0.00 O ATOM 198 CB ASP A 15 -1.560 11.282 -10.294 1.00 0.00 C ATOM 199 CG ASP A 15 -0.269 12.075 -10.217 1.00 0.00 C ATOM 200 OD1 ASP A 15 0.666 11.620 -9.528 1.00 0.00 O ATOM 201 OD2 ASP A 15 -0.196 13.150 -10.847 1.00 0.00 O ATOM 0 H ASP A 15 -3.915 10.687 -9.669 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.313 9.794 -8.764 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.454 10.493 -11.038 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.364 11.935 -10.634 1.00 0.00 H new ATOM 206 N PHE A 16 -0.626 11.499 -7.095 1.00 0.00 N ATOM 207 CA PHE A 16 -0.298 12.394 -5.990 1.00 0.00 C ATOM 208 C PHE A 16 1.086 13.007 -6.180 1.00 0.00 C ATOM 209 O PHE A 16 2.032 12.321 -6.566 1.00 0.00 O ATOM 210 CB PHE A 16 -0.356 11.638 -4.661 1.00 0.00 C ATOM 211 CG PHE A 16 0.049 12.473 -3.480 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.661 13.614 -3.144 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.141 12.116 -2.704 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.291 14.384 -2.058 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.516 12.882 -1.617 1.00 0.00 C ATOM 216 CZ PHE A 16 0.799 14.018 -1.293 1.00 0.00 C ATOM 0 H PHE A 16 0.049 10.749 -7.245 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.033 13.199 -5.975 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.370 11.270 -4.505 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.295 10.765 -4.719 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.514 13.905 -3.738 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.705 11.229 -2.952 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.854 15.271 -1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.369 12.593 -1.021 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.090 14.618 -0.444 1.00 0.00 H new ATOM 226 N GLU A 17 1.195 14.303 -5.907 1.00 0.00 N ATOM 227 CA GLU A 17 2.462 15.009 -6.050 1.00 0.00 C ATOM 228 C GLU A 17 3.059 15.338 -4.683 1.00 0.00 C ATOM 229 O GLU A 17 2.645 16.292 -4.026 1.00 0.00 O ATOM 230 CB GLU A 17 2.268 16.295 -6.855 1.00 0.00 C ATOM 231 CG GLU A 17 2.437 16.108 -8.354 1.00 0.00 C ATOM 232 CD GLU A 17 3.874 16.285 -8.804 1.00 0.00 C ATOM 233 OE1 GLU A 17 4.695 15.382 -8.537 1.00 0.00 O ATOM 234 OE2 GLU A 17 4.177 17.326 -9.424 1.00 0.00 O ATOM 0 H GLU A 17 0.421 14.885 -5.586 1.00 0.00 H new ATOM 0 HA GLU A 17 3.153 14.356 -6.583 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.272 16.690 -6.657 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.982 17.042 -6.508 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.092 15.112 -8.634 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.805 16.824 -8.880 1.00 0.00 H new ATOM 241 N ARG A 18 4.034 14.537 -4.264 1.00 0.00 N ATOM 242 CA ARG A 18 4.686 14.740 -2.976 1.00 0.00 C ATOM 243 C ARG A 18 5.348 16.114 -2.911 1.00 0.00 C ATOM 244 O ARG A 18 6.126 16.482 -3.793 1.00 0.00 O ATOM 245 CB ARG A 18 5.729 13.648 -2.730 1.00 0.00 C ATOM 246 CG ARG A 18 7.025 13.859 -3.497 1.00 0.00 C ATOM 247 CD ARG A 18 7.693 12.536 -3.835 1.00 0.00 C ATOM 248 NE ARG A 18 8.980 12.727 -4.498 1.00 0.00 N ATOM 249 CZ ARG A 18 10.112 12.976 -3.850 1.00 0.00 C ATOM 250 NH1 ARG A 18 10.117 13.064 -2.526 1.00 0.00 N ATOM 251 NH2 ARG A 18 11.243 13.138 -4.525 1.00 0.00 N ATOM 0 H ARG A 18 4.389 13.743 -4.797 1.00 0.00 H new ATOM 0 HA ARG A 18 3.923 14.686 -2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.951 13.603 -1.664 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.305 12.683 -3.008 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.820 14.410 -4.415 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.705 14.470 -2.904 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.838 11.959 -2.922 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.036 11.952 -4.480 1.00 0.00 H new ATOM 0 HE ARG A 18 9.011 12.666 -5.516 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.250 12.940 -2.003 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.988 13.255 -2.031 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.243 13.071 -5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.112 13.329 -4.026 1.00 0.00 H new ATOM 265 N HIS A 19 5.035 16.869 -1.863 1.00 0.00 N ATOM 266 CA HIS A 19 5.599 18.202 -1.685 1.00 0.00 C ATOM 267 C HIS A 19 6.961 18.129 -1.000 1.00 0.00 C ATOM 268 O HIS A 19 7.966 18.582 -1.547 1.00 0.00 O ATOM 269 CB HIS A 19 4.650 19.076 -0.864 1.00 0.00 C ATOM 270 CG HIS A 19 4.840 20.543 -1.090 1.00 0.00 C ATOM 271 ND1 HIS A 19 4.158 21.251 -2.057 1.00 0.00 N ATOM 272 CD2 HIS A 19 5.642 21.438 -0.467 1.00 0.00 C ATOM 273 CE1 HIS A 19 4.532 22.518 -2.019 1.00 0.00 C ATOM 274 NE2 HIS A 19 5.432 22.658 -1.063 1.00 0.00 N ATOM 0 H HIS A 19 4.394 16.580 -1.124 1.00 0.00 H new ATOM 0 HA HIS A 19 5.730 18.648 -2.671 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.622 18.810 -1.108 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.793 18.858 0.194 1.00 0.00 H new ATOM 0 HD2 HIS A 19 6.321 21.231 0.347 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.164 23.305 -2.661 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.896 23.530 -0.808 1.00 0.00 H new ATOM 283 N ASP A 20 6.984 17.556 0.198 1.00 0.00 N ATOM 284 CA ASP A 20 8.223 17.422 0.958 1.00 0.00 C ATOM 285 C ASP A 20 8.868 16.061 0.710 1.00 0.00 C ATOM 286 O ASP A 20 8.204 15.118 0.281 1.00 0.00 O ATOM 287 CB ASP A 20 7.952 17.609 2.451 1.00 0.00 C ATOM 288 CG ASP A 20 7.809 19.068 2.835 1.00 0.00 C ATOM 289 OD1 ASP A 20 8.842 19.771 2.891 1.00 0.00 O ATOM 290 OD2 ASP A 20 6.668 19.509 3.079 1.00 0.00 O ATOM 0 H ASP A 20 6.160 17.177 0.664 1.00 0.00 H new ATOM 0 HA ASP A 20 8.913 18.196 0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.042 17.074 2.722 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.766 17.164 3.024 1.00 0.00 H new ATOM 295 N ASP A 21 10.163 15.968 0.984 1.00 0.00 N ATOM 296 CA ASP A 21 10.899 14.724 0.793 1.00 0.00 C ATOM 297 C ASP A 21 10.244 13.582 1.563 1.00 0.00 C ATOM 298 O ASP A 21 10.207 12.445 1.095 1.00 0.00 O ATOM 299 CB ASP A 21 12.351 14.890 1.241 1.00 0.00 C ATOM 300 CG ASP A 21 13.027 16.079 0.586 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.542 17.215 0.771 1.00 0.00 O ATOM 302 OD2 ASP A 21 14.043 15.874 -0.113 1.00 0.00 O ATOM 0 H ASP A 21 10.726 16.740 1.340 1.00 0.00 H new ATOM 0 HA ASP A 21 10.881 14.480 -0.269 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.383 15.009 2.324 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.907 13.983 1.004 1.00 0.00 H new ATOM 307 N ASP A 22 9.728 13.894 2.747 1.00 0.00 N ATOM 308 CA ASP A 22 9.074 12.893 3.582 1.00 0.00 C ATOM 309 C ASP A 22 7.828 12.341 2.896 1.00 0.00 C ATOM 310 O ASP A 22 7.430 11.202 3.134 1.00 0.00 O ATOM 311 CB ASP A 22 8.700 13.496 4.938 1.00 0.00 C ATOM 312 CG ASP A 22 8.622 12.452 6.035 1.00 0.00 C ATOM 313 OD1 ASP A 22 8.532 11.249 5.704 1.00 0.00 O ATOM 314 OD2 ASP A 22 8.653 12.835 7.224 1.00 0.00 O ATOM 0 H ASP A 22 9.750 14.831 3.150 1.00 0.00 H new ATOM 0 HA ASP A 22 9.774 12.072 3.738 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.436 14.252 5.212 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.739 14.003 4.854 1.00 0.00 H new ATOM 319 N GLU A 23 7.216 13.159 2.045 1.00 0.00 N ATOM 320 CA GLU A 23 6.015 12.753 1.326 1.00 0.00 C ATOM 321 C GLU A 23 6.360 11.798 0.187 1.00 0.00 C ATOM 322 O GLU A 23 7.279 12.048 -0.592 1.00 0.00 O ATOM 323 CB GLU A 23 5.284 13.979 0.775 1.00 0.00 C ATOM 324 CG GLU A 23 4.442 14.703 1.811 1.00 0.00 C ATOM 325 CD GLU A 23 3.036 14.148 1.914 1.00 0.00 C ATOM 326 OE1 GLU A 23 2.895 12.918 2.082 1.00 0.00 O ATOM 327 OE2 GLU A 23 2.076 14.941 1.825 1.00 0.00 O ATOM 0 H GLU A 23 7.532 14.106 1.837 1.00 0.00 H new ATOM 0 HA GLU A 23 5.361 12.234 2.027 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.017 14.674 0.365 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.642 13.669 -0.050 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.929 14.631 2.784 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.392 15.762 1.557 1.00 0.00 H new ATOM 334 N LEU A 24 5.615 10.701 0.098 1.00 0.00 N ATOM 335 CA LEU A 24 5.841 9.707 -0.946 1.00 0.00 C ATOM 336 C LEU A 24 4.879 9.912 -2.113 1.00 0.00 C ATOM 337 O LEU A 24 3.686 9.638 -2.001 1.00 0.00 O ATOM 338 CB LEU A 24 5.675 8.296 -0.377 1.00 0.00 C ATOM 339 CG LEU A 24 5.881 7.145 -1.364 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.350 7.022 -1.740 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.368 5.840 -0.776 1.00 0.00 C ATOM 0 H LEU A 24 4.850 10.478 0.735 1.00 0.00 H new ATOM 0 HA LEU A 24 6.860 9.828 -1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.379 8.173 0.446 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.673 8.212 0.045 1.00 0.00 H new ATOM 0 HG LEU A 24 5.312 7.360 -2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.478 6.198 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.686 7.950 -2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.940 6.830 -0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.523 5.033 -1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.909 5.618 0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.304 5.933 -0.558 1.00 0.00 H new ATOM 353 N GLY A 25 5.410 10.396 -3.232 1.00 0.00 N ATOM 354 CA GLY A 25 4.586 10.629 -4.403 1.00 0.00 C ATOM 355 C GLY A 25 4.346 9.364 -5.202 1.00 0.00 C ATOM 356 O GLY A 25 5.111 8.405 -5.107 1.00 0.00 O ATOM 0 H GLY A 25 6.396 10.631 -3.348 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.628 11.047 -4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.066 11.372 -5.040 1.00 0.00 H new ATOM 360 N PHE A 26 3.278 9.360 -5.994 1.00 0.00 N ATOM 361 CA PHE A 26 2.938 8.202 -6.813 1.00 0.00 C ATOM 362 C PHE A 26 2.023 8.603 -7.967 1.00 0.00 C ATOM 363 O PHE A 26 1.663 9.771 -8.111 1.00 0.00 O ATOM 364 CB PHE A 26 2.260 7.130 -5.958 1.00 0.00 C ATOM 365 CG PHE A 26 1.346 7.689 -4.906 1.00 0.00 C ATOM 366 CD1 PHE A 26 1.836 8.025 -3.654 1.00 0.00 C ATOM 367 CD2 PHE A 26 0.000 7.880 -5.169 1.00 0.00 C ATOM 368 CE1 PHE A 26 0.997 8.541 -2.684 1.00 0.00 C ATOM 369 CE2 PHE A 26 -0.843 8.395 -4.201 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.343 8.727 -2.957 1.00 0.00 C ATOM 0 H PHE A 26 2.634 10.145 -6.086 1.00 0.00 H new ATOM 0 HA PHE A 26 3.861 7.796 -7.228 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.689 6.466 -6.608 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.026 6.523 -5.476 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.884 7.882 -3.434 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.396 7.624 -6.141 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.390 8.799 -1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.891 8.537 -4.418 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.999 9.131 -2.200 1.00 0.00 H new ATOM 380 N ARG A 27 1.652 7.625 -8.786 1.00 0.00 N ATOM 381 CA ARG A 27 0.781 7.874 -9.929 1.00 0.00 C ATOM 382 C ARG A 27 -0.508 7.066 -9.817 1.00 0.00 C ATOM 383 O ARG A 27 -0.626 6.180 -8.969 1.00 0.00 O ATOM 384 CB ARG A 27 1.503 7.525 -11.232 1.00 0.00 C ATOM 385 CG ARG A 27 2.326 8.670 -11.798 1.00 0.00 C ATOM 386 CD ARG A 27 1.462 9.639 -12.591 1.00 0.00 C ATOM 387 NE ARG A 27 2.196 10.844 -12.966 1.00 0.00 N ATOM 388 CZ ARG A 27 1.699 11.792 -13.753 1.00 0.00 C ATOM 389 NH1 ARG A 27 0.473 11.675 -14.244 1.00 0.00 N ATOM 390 NH2 ARG A 27 2.428 12.860 -14.050 1.00 0.00 N ATOM 0 H ARG A 27 1.941 6.653 -8.680 1.00 0.00 H new ATOM 0 HA ARG A 27 0.525 8.934 -9.935 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.157 6.670 -11.057 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.767 7.217 -11.974 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.819 9.202 -10.984 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.112 8.272 -12.440 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.094 9.144 -13.490 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.590 9.915 -11.999 1.00 0.00 H new ATOM 0 HE ARG A 27 3.142 10.965 -12.604 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.091 10.856 -14.018 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.094 12.404 -14.848 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.371 12.954 -13.674 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.045 13.587 -14.654 1.00 0.00 H new ATOM 404 N LYS A 28 -1.473 7.378 -10.676 1.00 0.00 N ATOM 405 CA LYS A 28 -2.753 6.682 -10.674 1.00 0.00 C ATOM 406 C LYS A 28 -2.578 5.219 -11.069 1.00 0.00 C ATOM 407 O LYS A 28 -1.815 4.900 -11.980 1.00 0.00 O ATOM 408 CB LYS A 28 -3.730 7.366 -11.633 1.00 0.00 C ATOM 409 CG LYS A 28 -5.151 6.843 -11.530 1.00 0.00 C ATOM 410 CD LYS A 28 -6.078 7.546 -12.508 1.00 0.00 C ATOM 411 CE LYS A 28 -6.651 8.823 -11.913 1.00 0.00 C ATOM 412 NZ LYS A 28 -7.917 9.228 -12.584 1.00 0.00 N ATOM 0 H LYS A 28 -1.392 8.109 -11.383 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.158 6.721 -9.663 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.731 8.438 -11.434 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.376 7.232 -12.655 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.160 5.771 -11.726 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.519 6.984 -10.514 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.533 7.782 -13.422 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.891 6.876 -12.786 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.835 8.677 -10.849 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.919 9.626 -12.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.276 10.102 -12.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.737 9.392 -13.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.624 8.473 -12.476 1.00 0.00 H new ATOM 426 N ASN A 29 -3.292 4.335 -10.380 1.00 0.00 N ATOM 427 CA ASN A 29 -3.215 2.906 -10.658 1.00 0.00 C ATOM 428 C ASN A 29 -1.813 2.372 -10.383 1.00 0.00 C ATOM 429 O ASN A 29 -1.301 1.532 -11.124 1.00 0.00 O ATOM 430 CB ASN A 29 -3.602 2.628 -12.113 1.00 0.00 C ATOM 431 CG ASN A 29 -5.017 3.071 -12.428 1.00 0.00 C ATOM 432 OD1 ASN A 29 -5.955 2.762 -11.693 1.00 0.00 O ATOM 433 ND2 ASN A 29 -5.180 3.797 -13.529 1.00 0.00 N ATOM 0 H ASN A 29 -3.931 4.584 -9.625 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.915 2.394 -9.997 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.907 3.143 -12.776 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.504 1.561 -12.315 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.110 4.121 -13.793 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.375 4.030 -14.110 1.00 0.00 H new ATOM 440 N ASP A 30 -1.199 2.864 -9.313 1.00 0.00 N ATOM 441 CA ASP A 30 0.144 2.436 -8.938 1.00 0.00 C ATOM 442 C ASP A 30 0.126 1.690 -7.607 1.00 0.00 C ATOM 443 O ASP A 30 -0.515 2.127 -6.649 1.00 0.00 O ATOM 444 CB ASP A 30 1.081 3.640 -8.848 1.00 0.00 C ATOM 445 CG ASP A 30 1.410 4.222 -10.209 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.510 4.826 -10.830 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.567 4.073 -10.654 1.00 0.00 O ATOM 0 H ASP A 30 -1.609 3.559 -8.690 1.00 0.00 H new ATOM 0 HA ASP A 30 0.510 1.758 -9.709 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.620 4.410 -8.229 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.004 3.342 -8.351 1.00 0.00 H new ATOM 452 N ILE A 31 0.828 0.565 -7.555 1.00 0.00 N ATOM 453 CA ILE A 31 0.891 -0.241 -6.341 1.00 0.00 C ATOM 454 C ILE A 31 2.022 0.225 -5.431 1.00 0.00 C ATOM 455 O ILE A 31 3.169 0.347 -5.862 1.00 0.00 O ATOM 456 CB ILE A 31 1.091 -1.733 -6.667 1.00 0.00 C ATOM 457 CG1 ILE A 31 0.036 -2.205 -7.670 1.00 0.00 C ATOM 458 CG2 ILE A 31 1.028 -2.566 -5.394 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.366 -2.233 -7.106 1.00 0.00 C ATOM 0 H ILE A 31 1.362 0.190 -8.339 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.062 -0.114 -5.827 1.00 0.00 H new ATOM 0 HB ILE A 31 2.076 -1.862 -7.116 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.055 -1.549 -8.540 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.299 -3.204 -8.018 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.171 -3.618 -5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.812 -2.244 -4.709 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.055 -2.433 -4.920 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.060 -2.577 -7.873 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.402 -2.911 -6.253 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.649 -1.231 -6.784 1.00 0.00 H new ATOM 471 N ILE A 32 1.691 0.482 -4.170 1.00 0.00 N ATOM 472 CA ILE A 32 2.678 0.931 -3.198 1.00 0.00 C ATOM 473 C ILE A 32 2.712 0.011 -1.982 1.00 0.00 C ATOM 474 O ILE A 32 1.689 -0.225 -1.339 1.00 0.00 O ATOM 475 CB ILE A 32 2.392 2.370 -2.729 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.368 3.324 -3.926 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.436 2.813 -1.714 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.534 4.564 -3.693 1.00 0.00 C ATOM 0 H ILE A 32 0.746 0.387 -3.798 1.00 0.00 H new ATOM 0 HA ILE A 32 3.646 0.905 -3.698 1.00 0.00 H new ATOM 0 HB ILE A 32 1.413 2.393 -2.249 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.389 3.622 -4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.980 2.793 -4.796 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.221 3.832 -1.392 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.411 2.147 -0.852 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.425 2.778 -2.171 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.562 5.194 -4.582 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.504 4.276 -3.485 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.934 5.117 -2.843 1.00 0.00 H new ATOM 490 N THR A 33 3.897 -0.508 -1.672 1.00 0.00 N ATOM 491 CA THR A 33 4.066 -1.402 -0.534 1.00 0.00 C ATOM 492 C THR A 33 3.943 -0.644 0.784 1.00 0.00 C ATOM 493 O THR A 33 4.549 0.414 0.960 1.00 0.00 O ATOM 494 CB THR A 33 5.429 -2.116 -0.578 1.00 0.00 C ATOM 495 OG1 THR A 33 5.527 -2.912 -1.764 1.00 0.00 O ATOM 496 CG2 THR A 33 5.618 -2.998 0.648 1.00 0.00 C ATOM 0 H THR A 33 4.754 -0.324 -2.194 1.00 0.00 H new ATOM 0 HA THR A 33 3.273 -2.147 -0.597 1.00 0.00 H new ATOM 0 HB THR A 33 6.212 -1.357 -0.584 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.398 -3.361 -1.785 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.588 -3.492 0.595 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.572 -2.385 1.548 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.829 -3.750 0.681 1.00 0.00 H new ATOM 504 N ILE A 34 3.158 -1.191 1.705 1.00 0.00 N ATOM 505 CA ILE A 34 2.960 -0.567 3.008 1.00 0.00 C ATOM 506 C ILE A 34 3.901 -1.160 4.050 1.00 0.00 C ATOM 507 O ILE A 34 3.773 -2.325 4.427 1.00 0.00 O ATOM 508 CB ILE A 34 1.508 -0.728 3.493 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.530 -0.333 2.385 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.269 0.111 4.740 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.921 -0.386 2.811 1.00 0.00 C ATOM 0 H ILE A 34 2.648 -2.065 1.574 1.00 0.00 H new ATOM 0 HA ILE A 34 3.179 0.494 2.887 1.00 0.00 H new ATOM 0 HB ILE A 34 1.340 -1.775 3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.764 0.677 2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.674 -0.996 1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.238 -0.014 5.070 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.945 -0.213 5.531 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.453 1.161 4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.557 -0.094 1.975 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.173 -1.400 3.120 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.081 0.298 3.645 1.00 0.00 H new ATOM 523 N ILE A 35 4.845 -0.350 4.516 1.00 0.00 N ATOM 524 CA ILE A 35 5.806 -0.792 5.518 1.00 0.00 C ATOM 525 C ILE A 35 5.256 -0.608 6.927 1.00 0.00 C ATOM 526 O ILE A 35 5.059 -1.579 7.659 1.00 0.00 O ATOM 527 CB ILE A 35 7.139 -0.029 5.396 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.654 -0.085 3.956 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.170 -0.607 6.355 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.242 -1.426 3.575 1.00 0.00 C ATOM 0 H ILE A 35 4.965 0.617 4.215 1.00 0.00 H new ATOM 0 HA ILE A 35 5.985 -1.852 5.336 1.00 0.00 H new ATOM 0 HB ILE A 35 6.969 1.014 5.661 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.835 0.149 3.277 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.412 0.687 3.820 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.106 -0.058 6.257 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.804 -0.521 7.378 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.339 -1.657 6.118 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.586 -1.392 2.541 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.083 -1.654 4.230 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.481 -2.200 3.679 1.00 0.00 H new ATOM 542 N SER A 36 5.006 0.642 7.301 1.00 0.00 N ATOM 543 CA SER A 36 4.479 0.954 8.624 1.00 0.00 C ATOM 544 C SER A 36 3.289 1.906 8.525 1.00 0.00 C ATOM 545 O SER A 36 3.083 2.553 7.499 1.00 0.00 O ATOM 546 CB SER A 36 5.570 1.574 9.498 1.00 0.00 C ATOM 547 OG SER A 36 5.358 1.275 10.867 1.00 0.00 O ATOM 0 H SER A 36 5.160 1.456 6.706 1.00 0.00 H new ATOM 0 HA SER A 36 4.142 0.024 9.081 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.546 1.200 9.188 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.583 2.655 9.356 1.00 0.00 H new ATOM 0 HG SER A 36 6.070 1.681 11.405 1.00 0.00 H new ATOM 553 N GLN A 37 2.511 1.983 9.600 1.00 0.00 N ATOM 554 CA GLN A 37 1.341 2.855 9.633 1.00 0.00 C ATOM 555 C GLN A 37 1.382 3.774 10.848 1.00 0.00 C ATOM 556 O GLN A 37 0.795 3.475 11.888 1.00 0.00 O ATOM 557 CB GLN A 37 0.059 2.020 9.653 1.00 0.00 C ATOM 558 CG GLN A 37 -0.219 1.300 8.343 1.00 0.00 C ATOM 559 CD GLN A 37 -1.534 0.546 8.360 1.00 0.00 C ATOM 560 OE1 GLN A 37 -1.788 -0.262 9.254 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.379 0.806 7.369 1.00 0.00 N ATOM 0 H GLN A 37 2.668 1.454 10.458 1.00 0.00 H new ATOM 0 HA GLN A 37 1.352 3.471 8.734 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.127 1.285 10.455 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.784 2.670 9.887 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.231 2.025 7.529 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.593 0.603 8.137 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.128 1.483 6.649 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.279 0.328 7.328 1.00 0.00 H new ATOM 570 N LYS A 38 2.083 4.895 10.712 1.00 0.00 N ATOM 571 CA LYS A 38 2.202 5.860 11.798 1.00 0.00 C ATOM 572 C LYS A 38 0.829 6.235 12.345 1.00 0.00 C ATOM 573 O LYS A 38 0.587 6.152 13.550 1.00 0.00 O ATOM 574 CB LYS A 38 2.930 7.117 11.313 1.00 0.00 C ATOM 575 CG LYS A 38 4.440 7.034 11.447 1.00 0.00 C ATOM 576 CD LYS A 38 4.978 5.725 10.896 1.00 0.00 C ATOM 577 CE LYS A 38 6.489 5.638 11.041 1.00 0.00 C ATOM 578 NZ LYS A 38 6.888 5.124 12.381 1.00 0.00 N ATOM 0 H LYS A 38 2.578 5.157 9.859 1.00 0.00 H new ATOM 0 HA LYS A 38 2.779 5.399 12.599 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.675 7.294 10.268 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.570 7.976 11.879 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.899 7.869 10.918 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.719 7.130 12.496 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.513 4.890 11.420 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.707 5.633 9.844 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.891 4.985 10.267 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.926 6.624 10.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.925 5.079 12.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.526 5.761 13.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.492 4.172 12.520 1.00 0.00 H new ATOM 592 N ASP A 39 -0.067 6.645 11.454 1.00 0.00 N ATOM 593 CA ASP A 39 -1.417 7.030 11.849 1.00 0.00 C ATOM 594 C ASP A 39 -2.450 6.458 10.882 1.00 0.00 C ATOM 595 O ASP A 39 -2.232 6.432 9.671 1.00 0.00 O ATOM 596 CB ASP A 39 -1.541 8.553 11.903 1.00 0.00 C ATOM 597 CG ASP A 39 -0.235 9.228 12.274 1.00 0.00 C ATOM 598 OD1 ASP A 39 0.691 9.227 11.436 1.00 0.00 O ATOM 599 OD2 ASP A 39 -0.138 9.755 13.401 1.00 0.00 O ATOM 0 H ASP A 39 0.117 6.719 10.454 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.609 6.622 12.841 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.874 8.922 10.933 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.307 8.827 12.629 1.00 0.00 H new ATOM 604 N GLU A 40 -3.573 5.998 11.426 1.00 0.00 N ATOM 605 CA GLU A 40 -4.635 5.424 10.611 1.00 0.00 C ATOM 606 C GLU A 40 -4.796 6.195 9.305 1.00 0.00 C ATOM 607 O GLU A 40 -5.237 5.643 8.296 1.00 0.00 O ATOM 608 CB GLU A 40 -5.957 5.427 11.383 1.00 0.00 C ATOM 609 CG GLU A 40 -6.118 4.239 12.318 1.00 0.00 C ATOM 610 CD GLU A 40 -5.077 4.219 13.420 1.00 0.00 C ATOM 611 OE1 GLU A 40 -4.780 5.299 13.974 1.00 0.00 O ATOM 612 OE2 GLU A 40 -4.560 3.125 13.729 1.00 0.00 O ATOM 0 H GLU A 40 -3.769 6.012 12.427 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.361 4.396 10.374 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.028 6.347 11.963 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.783 5.434 10.672 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.113 4.264 12.763 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.050 3.316 11.742 1.00 0.00 H new ATOM 619 N HIS A 41 -4.436 7.475 9.332 1.00 0.00 N ATOM 620 CA HIS A 41 -4.540 8.323 8.148 1.00 0.00 C ATOM 621 C HIS A 41 -3.224 8.342 7.376 1.00 0.00 C ATOM 622 O HIS A 41 -3.173 7.947 6.211 1.00 0.00 O ATOM 623 CB HIS A 41 -4.931 9.745 8.549 1.00 0.00 C ATOM 624 CG HIS A 41 -6.388 9.904 8.855 1.00 0.00 C ATOM 625 ND1 HIS A 41 -7.197 10.819 8.215 1.00 0.00 N ATOM 626 CD2 HIS A 41 -7.181 9.256 9.739 1.00 0.00 C ATOM 627 CE1 HIS A 41 -8.425 10.727 8.693 1.00 0.00 C ATOM 628 NE2 HIS A 41 -8.443 9.785 9.620 1.00 0.00 N ATOM 0 H HIS A 41 -4.070 7.947 10.159 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.313 7.910 7.501 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.351 10.039 9.424 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -4.661 10.428 7.743 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -6.878 8.469 10.413 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -9.271 11.321 8.380 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -9.260 9.498 10.159 1.00 0.00 H new ATOM 637 N CYS A 42 -2.166 8.803 8.032 1.00 0.00 N ATOM 638 CA CYS A 42 -0.850 8.876 7.406 1.00 0.00 C ATOM 639 C CYS A 42 -0.125 7.537 7.510 1.00 0.00 C ATOM 640 O CYS A 42 0.246 7.104 8.601 1.00 0.00 O ATOM 641 CB CYS A 42 -0.011 9.976 8.058 1.00 0.00 C ATOM 642 SG CYS A 42 -0.635 11.648 7.770 1.00 0.00 S ATOM 0 H CYS A 42 -2.193 9.132 8.997 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.989 9.114 6.351 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.033 9.796 9.132 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.010 9.911 7.682 1.00 0.00 H new ATOM 0 HG CYS A 42 0.112 12.244 6.888 1.00 0.00 H new ATOM 648 N TRP A 43 0.071 6.887 6.369 1.00 0.00 N ATOM 649 CA TRP A 43 0.751 5.597 6.332 1.00 0.00 C ATOM 650 C TRP A 43 2.111 5.718 5.655 1.00 0.00 C ATOM 651 O TRP A 43 2.373 6.680 4.932 1.00 0.00 O ATOM 652 CB TRP A 43 -0.109 4.566 5.598 1.00 0.00 C ATOM 653 CG TRP A 43 -1.405 4.273 6.290 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.746 4.610 7.568 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.532 3.580 5.740 1.00 0.00 C ATOM 656 NE1 TRP A 43 -3.017 4.169 7.848 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.522 3.534 6.743 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.802 2.995 4.501 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.758 2.927 6.540 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.029 2.393 4.302 1.00 0.00 C ATOM 661 CH2 TRP A 43 -4.995 2.362 5.316 1.00 0.00 C ATOM 0 H TRP A 43 -0.231 7.231 5.458 1.00 0.00 H new ATOM 0 HA TRP A 43 0.906 5.266 7.359 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.317 4.928 4.591 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.456 3.640 5.494 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.110 5.145 8.258 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.506 4.294 8.735 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.064 3.013 3.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.504 2.903 7.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.248 1.938 3.347 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.945 1.883 5.128 1.00 0.00 H new ATOM 672 N VAL A 44 2.974 4.735 5.894 1.00 0.00 N ATOM 673 CA VAL A 44 4.309 4.732 5.305 1.00 0.00 C ATOM 674 C VAL A 44 4.508 3.521 4.402 1.00 0.00 C ATOM 675 O VAL A 44 4.466 2.379 4.858 1.00 0.00 O ATOM 676 CB VAL A 44 5.402 4.733 6.391 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.772 4.506 5.771 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.371 6.036 7.175 1.00 0.00 C ATOM 0 H VAL A 44 2.773 3.932 6.490 1.00 0.00 H new ATOM 0 HA VAL A 44 4.395 5.643 4.712 1.00 0.00 H new ATOM 0 HB VAL A 44 5.204 3.914 7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.531 4.510 6.554 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.785 3.544 5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.984 5.301 5.056 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.149 6.020 7.938 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.544 6.872 6.498 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.398 6.151 7.652 1.00 0.00 H new ATOM 688 N GLY A 45 4.725 3.776 3.115 1.00 0.00 N ATOM 689 CA GLY A 45 4.927 2.697 2.167 1.00 0.00 C ATOM 690 C GLY A 45 6.276 2.774 1.479 1.00 0.00 C ATOM 691 O GLY A 45 7.176 3.475 1.941 1.00 0.00 O ATOM 0 H GLY A 45 4.764 4.712 2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.841 1.742 2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.138 2.725 1.416 1.00 0.00 H new ATOM 695 N GLU A 46 6.418 2.050 0.374 1.00 0.00 N ATOM 696 CA GLU A 46 7.668 2.038 -0.377 1.00 0.00 C ATOM 697 C GLU A 46 7.402 2.017 -1.878 1.00 0.00 C ATOM 698 O GLU A 46 6.713 1.130 -2.386 1.00 0.00 O ATOM 699 CB GLU A 46 8.516 0.827 0.021 1.00 0.00 C ATOM 700 CG GLU A 46 9.987 0.975 -0.327 1.00 0.00 C ATOM 701 CD GLU A 46 10.656 -0.356 -0.609 1.00 0.00 C ATOM 702 OE1 GLU A 46 11.086 -1.021 0.357 1.00 0.00 O ATOM 703 OE2 GLU A 46 10.750 -0.734 -1.796 1.00 0.00 O ATOM 0 H GLU A 46 5.683 1.464 -0.021 1.00 0.00 H new ATOM 0 HA GLU A 46 8.215 2.950 -0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.420 0.663 1.094 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.122 -0.061 -0.473 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.087 1.620 -1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.503 1.470 0.496 1.00 0.00 H new ATOM 710 N LEU A 47 7.951 2.997 -2.586 1.00 0.00 N ATOM 711 CA LEU A 47 7.773 3.091 -4.030 1.00 0.00 C ATOM 712 C LEU A 47 8.946 3.821 -4.678 1.00 0.00 C ATOM 713 O LEU A 47 9.515 4.743 -4.094 1.00 0.00 O ATOM 714 CB LEU A 47 6.465 3.815 -4.356 1.00 0.00 C ATOM 715 CG LEU A 47 5.934 3.632 -5.780 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.227 2.294 -5.917 1.00 0.00 C ATOM 717 CD2 LEU A 47 4.997 4.773 -6.148 1.00 0.00 C ATOM 0 H LEU A 47 8.524 3.739 -2.183 1.00 0.00 H new ATOM 0 HA LEU A 47 7.732 2.079 -4.432 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.700 3.474 -3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.608 4.881 -4.177 1.00 0.00 H new ATOM 0 HG LEU A 47 6.779 3.645 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.856 2.181 -6.936 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.927 1.488 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.390 2.251 -5.219 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.628 4.628 -7.163 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.156 4.791 -5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.535 5.719 -6.089 1.00 0.00 H new ATOM 729 N ASN A 48 9.302 3.403 -5.888 1.00 0.00 N ATOM 730 CA ASN A 48 10.405 4.017 -6.615 1.00 0.00 C ATOM 731 C ASN A 48 11.688 3.985 -5.787 1.00 0.00 C ATOM 732 O ASN A 48 12.551 4.850 -5.926 1.00 0.00 O ATOM 733 CB ASN A 48 10.061 5.461 -6.983 1.00 0.00 C ATOM 734 CG ASN A 48 8.981 5.544 -8.046 1.00 0.00 C ATOM 735 OD1 ASN A 48 9.240 5.319 -9.228 1.00 0.00 O ATOM 736 ND2 ASN A 48 7.763 5.870 -7.626 1.00 0.00 N ATOM 0 H ASN A 48 8.842 2.641 -6.386 1.00 0.00 H new ATOM 0 HA ASN A 48 10.567 3.445 -7.528 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.730 5.992 -6.090 1.00 0.00 H new ATOM 0 HB3 ASN A 48 10.958 5.966 -7.340 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.996 5.942 -8.294 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.596 6.048 -6.636 1.00 0.00 H new ATOM 743 N GLY A 49 11.804 2.979 -4.926 1.00 0.00 N ATOM 744 CA GLY A 49 12.983 2.851 -4.089 1.00 0.00 C ATOM 745 C GLY A 49 13.042 3.910 -3.006 1.00 0.00 C ATOM 746 O GLY A 49 14.119 4.238 -2.505 1.00 0.00 O ATOM 0 H GLY A 49 11.103 2.250 -4.793 1.00 0.00 H new ATOM 0 HA2 GLY A 49 12.992 1.863 -3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 49 13.876 2.921 -4.711 1.00 0.00 H new ATOM 750 N LEU A 50 11.883 4.450 -2.644 1.00 0.00 N ATOM 751 CA LEU A 50 11.807 5.480 -1.613 1.00 0.00 C ATOM 752 C LEU A 50 10.909 5.035 -0.463 1.00 0.00 C ATOM 753 O LEU A 50 10.131 4.092 -0.601 1.00 0.00 O ATOM 754 CB LEU A 50 11.281 6.787 -2.210 1.00 0.00 C ATOM 755 CG LEU A 50 11.903 7.215 -3.540 1.00 0.00 C ATOM 756 CD1 LEU A 50 11.183 8.435 -4.097 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.387 7.503 -3.367 1.00 0.00 C ATOM 0 H LEU A 50 10.983 4.192 -3.049 1.00 0.00 H new ATOM 0 HA LEU A 50 12.811 5.644 -1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.204 6.692 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.440 7.585 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 50 11.793 6.396 -4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.639 8.726 -5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.132 8.195 -4.259 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.262 9.259 -3.388 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.813 7.806 -4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.520 8.305 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.893 6.605 -3.013 1.00 0.00 H new ATOM 769 N ARG A 51 11.021 5.722 0.668 1.00 0.00 N ATOM 770 CA ARG A 51 10.219 5.399 1.842 1.00 0.00 C ATOM 771 C ARG A 51 9.795 6.667 2.576 1.00 0.00 C ATOM 772 O ARG A 51 10.625 7.367 3.155 1.00 0.00 O ATOM 773 CB ARG A 51 11.003 4.486 2.785 1.00 0.00 C ATOM 774 CG ARG A 51 10.881 3.010 2.446 1.00 0.00 C ATOM 775 CD ARG A 51 11.237 2.133 3.637 1.00 0.00 C ATOM 776 NE ARG A 51 12.678 2.091 3.876 1.00 0.00 N ATOM 777 CZ ARG A 51 13.225 1.614 4.987 1.00 0.00 C ATOM 778 NH1 ARG A 51 12.456 1.141 5.959 1.00 0.00 N ATOM 779 NH2 ARG A 51 14.544 1.610 5.130 1.00 0.00 N ATOM 0 H ARG A 51 11.660 6.507 0.797 1.00 0.00 H new ATOM 0 HA ARG A 51 9.322 4.878 1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 51 12.055 4.770 2.760 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.654 4.646 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.863 2.793 2.124 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.537 2.772 1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.733 2.509 4.527 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.869 1.122 3.465 1.00 0.00 H new ATOM 0 HE ARG A 51 13.298 2.448 3.149 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.441 1.143 5.854 1.00 0.00 H new ATOM 0 HH12 ARG A 51 12.879 0.775 6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.139 1.974 4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 51 14.963 1.243 5.984 1.00 0.00 H new ATOM 793 N GLY A 52 8.497 6.956 2.549 1.00 0.00 N ATOM 794 CA GLY A 52 7.987 8.139 3.216 1.00 0.00 C ATOM 795 C GLY A 52 6.535 7.992 3.625 1.00 0.00 C ATOM 796 O GLY A 52 5.967 6.902 3.546 1.00 0.00 O ATOM 0 H GLY A 52 7.790 6.392 2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.591 8.343 4.100 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.090 8.999 2.554 1.00 0.00 H new ATOM 800 N TRP A 53 5.932 9.091 4.067 1.00 0.00 N ATOM 801 CA TRP A 53 4.537 9.078 4.492 1.00 0.00 C ATOM 802 C TRP A 53 3.621 9.550 3.366 1.00 0.00 C ATOM 803 O TRP A 53 4.076 10.153 2.394 1.00 0.00 O ATOM 804 CB TRP A 53 4.350 9.967 5.723 1.00 0.00 C ATOM 805 CG TRP A 53 4.276 11.428 5.397 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.324 12.266 5.146 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.089 12.223 5.289 1.00 0.00 C ATOM 808 NE1 TRP A 53 4.861 13.534 4.887 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.494 13.533 4.969 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.725 11.953 5.430 1.00 0.00 C ATOM 811 CZ2 TRP A 53 2.582 14.569 4.789 1.00 0.00 C ATOM 812 CZ3 TRP A 53 0.822 12.983 5.252 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.253 14.279 4.933 1.00 0.00 C ATOM 0 H TRP A 53 6.387 10.001 4.140 1.00 0.00 H new ATOM 0 HA TRP A 53 4.270 8.053 4.748 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.437 9.671 6.240 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.177 9.798 6.413 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.364 11.975 5.150 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.441 14.344 4.669 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.383 10.958 5.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.912 15.568 4.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.235 12.787 5.360 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.522 15.063 4.799 1.00 0.00 H new ATOM 824 N PHE A 54 2.330 9.272 3.505 1.00 0.00 N ATOM 825 CA PHE A 54 1.350 9.666 2.500 1.00 0.00 C ATOM 826 C PHE A 54 -0.071 9.414 2.997 1.00 0.00 C ATOM 827 O PHE A 54 -0.324 8.522 3.806 1.00 0.00 O ATOM 828 CB PHE A 54 1.590 8.902 1.196 1.00 0.00 C ATOM 829 CG PHE A 54 1.305 7.431 1.302 1.00 0.00 C ATOM 830 CD1 PHE A 54 0.009 6.954 1.198 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.333 6.526 1.506 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.258 5.601 1.293 1.00 0.00 C ATOM 833 CE2 PHE A 54 2.074 5.172 1.602 1.00 0.00 C ATOM 834 CZ PHE A 54 0.777 4.709 1.497 1.00 0.00 C ATOM 0 H PHE A 54 1.937 8.775 4.304 1.00 0.00 H new ATOM 0 HA PHE A 54 1.466 10.734 2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.964 9.330 0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.626 9.042 0.888 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.803 7.648 1.041 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.349 6.882 1.591 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.273 5.242 1.208 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.885 4.476 1.759 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.572 3.651 1.574 1.00 0.00 H new ATOM 844 N PRO A 55 -1.022 10.218 2.499 1.00 0.00 N ATOM 845 CA PRO A 55 -2.433 10.102 2.878 1.00 0.00 C ATOM 846 C PRO A 55 -3.081 8.837 2.326 1.00 0.00 C ATOM 847 O PRO A 55 -3.132 8.633 1.113 1.00 0.00 O ATOM 848 CB PRO A 55 -3.072 11.345 2.252 1.00 0.00 C ATOM 849 CG PRO A 55 -2.182 11.693 1.107 1.00 0.00 C ATOM 850 CD PRO A 55 -0.792 11.304 1.530 1.00 0.00 C ATOM 0 HA PRO A 55 -2.559 10.038 3.959 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.088 11.141 1.915 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.132 12.163 2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.479 11.158 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.237 12.758 0.879 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.194 10.967 0.683 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.261 12.141 1.983 1.00 0.00 H new ATOM 858 N ALA A 56 -3.571 7.989 3.224 1.00 0.00 N ATOM 859 CA ALA A 56 -4.216 6.742 2.826 1.00 0.00 C ATOM 860 C ALA A 56 -5.468 7.013 1.999 1.00 0.00 C ATOM 861 O ALA A 56 -5.781 6.272 1.068 1.00 0.00 O ATOM 862 CB ALA A 56 -4.560 5.913 4.054 1.00 0.00 C ATOM 0 H ALA A 56 -3.534 8.142 4.232 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.518 6.180 2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.041 4.985 3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.648 5.683 4.605 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.238 6.476 4.695 1.00 0.00 H new ATOM 868 N LYS A 57 -6.182 8.079 2.346 1.00 0.00 N ATOM 869 CA LYS A 57 -7.399 8.449 1.635 1.00 0.00 C ATOM 870 C LYS A 57 -7.155 8.511 0.131 1.00 0.00 C ATOM 871 O LYS A 57 -8.066 8.291 -0.667 1.00 0.00 O ATOM 872 CB LYS A 57 -7.917 9.800 2.135 1.00 0.00 C ATOM 873 CG LYS A 57 -6.887 10.912 2.055 1.00 0.00 C ATOM 874 CD LYS A 57 -7.290 12.109 2.900 1.00 0.00 C ATOM 875 CE LYS A 57 -8.148 13.086 2.108 1.00 0.00 C ATOM 876 NZ LYS A 57 -9.595 12.751 2.194 1.00 0.00 N ATOM 0 H LYS A 57 -5.938 8.702 3.116 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.150 7.684 1.831 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.792 10.084 1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.246 9.694 3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.920 10.538 2.391 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.766 11.223 1.017 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.840 11.768 3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.397 12.618 3.262 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.987 14.097 2.483 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.835 13.079 1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.030 12.846 1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.706 11.773 2.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.063 13.400 2.859 1.00 0.00 H new ATOM 890 N PHE A 58 -5.918 8.811 -0.251 1.00 0.00 N ATOM 891 CA PHE A 58 -5.553 8.903 -1.660 1.00 0.00 C ATOM 892 C PHE A 58 -5.459 7.514 -2.288 1.00 0.00 C ATOM 893 O PHE A 58 -5.773 7.331 -3.465 1.00 0.00 O ATOM 894 CB PHE A 58 -4.221 9.637 -1.817 1.00 0.00 C ATOM 895 CG PHE A 58 -4.366 11.128 -1.923 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.792 11.875 -0.837 1.00 0.00 C ATOM 897 CD2 PHE A 58 -4.078 11.782 -3.110 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.928 13.247 -0.932 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.213 13.155 -3.212 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.636 13.888 -2.121 1.00 0.00 C ATOM 0 H PHE A 58 -5.151 8.995 0.396 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.332 9.465 -2.176 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.583 9.402 -0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.713 9.265 -2.707 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -5.021 11.379 0.095 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.744 11.213 -3.965 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.262 13.818 -0.078 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.988 13.653 -4.144 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.738 14.960 -2.197 1.00 0.00 H new ATOM 910 N VAL A 59 -5.025 6.541 -1.494 1.00 0.00 N ATOM 911 CA VAL A 59 -4.889 5.170 -1.971 1.00 0.00 C ATOM 912 C VAL A 59 -5.956 4.268 -1.361 1.00 0.00 C ATOM 913 O VAL A 59 -6.761 4.710 -0.543 1.00 0.00 O ATOM 914 CB VAL A 59 -3.498 4.596 -1.642 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.405 5.541 -2.115 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.373 4.325 -0.150 1.00 0.00 C ATOM 0 H VAL A 59 -4.762 6.676 -0.518 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.015 5.198 -3.053 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.380 3.650 -2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.429 5.119 -1.874 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.484 5.678 -3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.516 6.504 -1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.384 3.920 0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.512 5.255 0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.134 3.606 0.154 1.00 0.00 H new ATOM 926 N GLU A 60 -5.955 3.002 -1.765 1.00 0.00 N ATOM 927 CA GLU A 60 -6.924 2.037 -1.258 1.00 0.00 C ATOM 928 C GLU A 60 -6.238 0.732 -0.862 1.00 0.00 C ATOM 929 O GLU A 60 -5.466 0.164 -1.636 1.00 0.00 O ATOM 930 CB GLU A 60 -8.001 1.762 -2.308 1.00 0.00 C ATOM 931 CG GLU A 60 -8.990 0.683 -1.899 1.00 0.00 C ATOM 932 CD GLU A 60 -9.582 0.927 -0.524 1.00 0.00 C ATOM 933 OE1 GLU A 60 -9.663 2.104 -0.113 1.00 0.00 O ATOM 934 OE2 GLU A 60 -9.964 -0.058 0.141 1.00 0.00 O ATOM 0 H GLU A 60 -5.294 2.620 -2.442 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.392 2.464 -0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.545 2.685 -2.508 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.520 1.467 -3.241 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.794 0.635 -2.633 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.490 -0.286 -1.909 1.00 0.00 H new ATOM 941 N VAL A 61 -6.524 0.262 0.348 1.00 0.00 N ATOM 942 CA VAL A 61 -5.937 -0.974 0.846 1.00 0.00 C ATOM 943 C VAL A 61 -6.376 -2.170 0.007 1.00 0.00 C ATOM 944 O VAL A 61 -7.468 -2.174 -0.561 1.00 0.00 O ATOM 945 CB VAL A 61 -6.319 -1.226 2.317 1.00 0.00 C ATOM 946 CG1 VAL A 61 -5.613 -2.464 2.849 1.00 0.00 C ATOM 947 CG2 VAL A 61 -5.993 -0.008 3.167 1.00 0.00 C ATOM 0 H VAL A 61 -7.159 0.720 1.001 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.855 -0.860 0.774 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.394 -1.401 2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -5.896 -2.625 3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -5.903 -3.331 2.256 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.534 -2.324 2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.269 -0.203 4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.925 0.201 3.109 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.551 0.853 2.799 1.00 0.00 H new ATOM 957 N LEU A 62 -5.518 -3.181 -0.067 1.00 0.00 N ATOM 958 CA LEU A 62 -5.818 -4.383 -0.837 1.00 0.00 C ATOM 959 C LEU A 62 -5.471 -5.638 -0.043 1.00 0.00 C ATOM 960 O LEU A 62 -4.302 -5.905 0.236 1.00 0.00 O ATOM 961 CB LEU A 62 -5.046 -4.372 -2.158 1.00 0.00 C ATOM 962 CG LEU A 62 -4.745 -2.994 -2.747 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.454 -3.027 -3.550 1.00 0.00 C ATOM 964 CD2 LEU A 62 -5.901 -2.518 -3.614 1.00 0.00 C ATOM 0 H LEU A 62 -4.609 -3.193 0.396 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.887 -4.392 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.102 -4.895 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.614 -4.943 -2.893 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.621 -2.290 -1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.256 -2.037 -3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.629 -3.322 -2.901 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.550 -3.746 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.668 -1.535 -4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.059 -3.224 -4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.806 -2.453 -3.010 1.00 0.00 H new