USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 422 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 47 SER OG : rot 110:sc= 0.21 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.953 USER MOD Single : A 9 MET CE :methyl -176:sc= -6.52! (180deg=-6.64!) USER MOD Single : A 14 HIS : no HD1:sc= -1.52 X(o=-1.5,f=-1.9) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -115:sc= -1.77! USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-2.8!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -5.89! C(o=-5.9!,f=-13!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.362 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 5.082 -4.050 -4.151 1.00 0.00 N ATOM 81 CA MET A 9 4.941 -2.631 -4.459 1.00 0.00 C ATOM 82 C MET A 9 3.593 -2.348 -5.114 1.00 0.00 C ATOM 83 O MET A 9 3.143 -3.099 -5.980 1.00 0.00 O ATOM 84 CB MET A 9 6.074 -2.171 -5.378 1.00 0.00 C ATOM 85 CG MET A 9 7.375 -1.886 -4.644 1.00 0.00 C ATOM 86 SD MET A 9 7.513 -0.166 -4.121 1.00 0.00 S ATOM 87 CE MET A 9 5.836 0.161 -3.583 1.00 0.00 C ATOM 0 HA MET A 9 4.994 -2.075 -3.523 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.252 -2.937 -6.132 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.760 -1.271 -5.906 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.445 -2.534 -3.771 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.216 -2.133 -5.292 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.743 1.209 -3.297 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.144 -0.055 -4.397 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.599 -0.471 -2.727 1.00 0.00 H new ATOM 97 N PHE A 10 2.953 -1.261 -4.695 1.00 0.00 N ATOM 98 CA PHE A 10 1.655 -0.880 -5.240 1.00 0.00 C ATOM 99 C PHE A 10 1.463 0.632 -5.181 1.00 0.00 C ATOM 100 O PHE A 10 1.551 1.239 -4.113 1.00 0.00 O ATOM 101 CB PHE A 10 0.531 -1.579 -4.473 1.00 0.00 C ATOM 102 CG PHE A 10 0.366 -3.027 -4.838 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.096 -4.007 -4.185 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.519 -3.408 -5.834 1.00 0.00 C ATOM 105 CE1 PHE A 10 0.946 -5.340 -4.519 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.673 -4.739 -6.172 1.00 0.00 C ATOM 107 CZ PHE A 10 0.060 -5.706 -5.513 1.00 0.00 C ATOM 0 H PHE A 10 3.312 -0.629 -3.980 1.00 0.00 H new ATOM 0 HA PHE A 10 1.621 -1.192 -6.284 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.729 -1.502 -3.404 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.407 -1.056 -4.662 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.790 -3.726 -3.406 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.095 -2.656 -6.352 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.521 -6.095 -4.003 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.366 -5.023 -6.951 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.059 -6.747 -5.775 1.00 0.00 H new ATOM 117 N VAL A 11 1.201 1.235 -6.336 1.00 0.00 N ATOM 118 CA VAL A 11 0.995 2.676 -6.417 1.00 0.00 C ATOM 119 C VAL A 11 -0.484 3.028 -6.312 1.00 0.00 C ATOM 120 O VAL A 11 -1.350 2.185 -6.547 1.00 0.00 O ATOM 121 CB VAL A 11 1.557 3.251 -7.731 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.529 4.771 -7.705 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.968 2.739 -7.976 1.00 0.00 C ATOM 0 H VAL A 11 1.126 0.748 -7.229 1.00 0.00 H new ATOM 0 HA VAL A 11 1.530 3.119 -5.577 1.00 0.00 H new ATOM 0 HB VAL A 11 0.925 2.915 -8.553 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.930 5.158 -8.642 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.502 5.114 -7.581 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.135 5.132 -6.874 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.349 3.155 -8.908 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.614 3.043 -7.152 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.954 1.651 -8.043 1.00 0.00 H new ATOM 133 N ALA A 12 -0.767 4.277 -5.959 1.00 0.00 N ATOM 134 CA ALA A 12 -2.142 4.741 -5.826 1.00 0.00 C ATOM 135 C ALA A 12 -2.613 5.436 -7.099 1.00 0.00 C ATOM 136 O ALA A 12 -3.745 5.240 -7.544 1.00 0.00 O ATOM 137 CB ALA A 12 -2.271 5.676 -4.633 1.00 0.00 C ATOM 0 H ALA A 12 -0.062 4.986 -5.760 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.778 3.871 -5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.303 6.015 -4.546 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.985 5.147 -3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.617 6.537 -4.773 1.00 0.00 H new ATOM 143 N LEU A 13 -1.738 6.250 -7.680 1.00 0.00 N ATOM 144 CA LEU A 13 -2.065 6.976 -8.903 1.00 0.00 C ATOM 145 C LEU A 13 -3.373 7.745 -8.747 1.00 0.00 C ATOM 146 O LEU A 13 -4.065 8.019 -9.728 1.00 0.00 O ATOM 147 CB LEU A 13 -2.167 6.007 -10.083 1.00 0.00 C ATOM 148 CG LEU A 13 -1.158 4.859 -10.098 1.00 0.00 C ATOM 149 CD1 LEU A 13 -1.713 3.650 -9.360 1.00 0.00 C ATOM 150 CD2 LEU A 13 -0.790 4.491 -11.528 1.00 0.00 C ATOM 0 H LEU A 13 -0.798 6.424 -7.325 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.266 7.691 -9.096 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.171 5.582 -10.092 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.053 6.576 -11.006 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.254 5.188 -9.585 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.981 2.843 -9.381 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.925 3.921 -8.326 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.632 3.319 -9.844 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.071 3.672 -11.519 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.686 4.181 -12.066 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.349 5.356 -12.024 1.00 0.00 H new ATOM 162 N HIS A 14 -3.705 8.092 -7.508 1.00 0.00 N ATOM 163 CA HIS A 14 -4.929 8.833 -7.223 1.00 0.00 C ATOM 164 C HIS A 14 -4.869 9.471 -5.838 1.00 0.00 C ATOM 165 O HIS A 14 -4.129 9.016 -4.965 1.00 0.00 O ATOM 166 CB HIS A 14 -6.143 7.909 -7.320 1.00 0.00 C ATOM 167 CG HIS A 14 -6.595 7.658 -8.725 1.00 0.00 C ATOM 168 ND1 HIS A 14 -6.875 8.672 -9.618 1.00 0.00 N ATOM 169 CD2 HIS A 14 -6.813 6.501 -9.392 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.248 8.148 -10.772 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.218 6.832 -10.662 1.00 0.00 N ATOM 0 H HIS A 14 -3.144 7.872 -6.685 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.025 9.626 -7.964 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.902 6.956 -6.849 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.967 8.345 -6.755 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.691 5.503 -8.999 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.530 8.702 -11.655 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.457 6.170 -11.400 1.00 0.00 H new ATOM 180 N THR A 15 -5.652 10.527 -5.644 1.00 0.00 N ATOM 181 CA THR A 15 -5.686 11.229 -4.367 1.00 0.00 C ATOM 182 C THR A 15 -6.929 10.855 -3.568 1.00 0.00 C ATOM 183 O THR A 15 -8.031 11.317 -3.864 1.00 0.00 O ATOM 184 CB THR A 15 -5.656 12.756 -4.563 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.721 13.099 -5.592 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.276 13.461 -3.270 1.00 0.00 C ATOM 0 H THR A 15 -6.272 10.915 -6.355 1.00 0.00 H new ATOM 0 HA THR A 15 -4.797 10.924 -3.815 1.00 0.00 H new ATOM 0 HB THR A 15 -6.654 13.082 -4.856 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.709 14.072 -5.712 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.262 14.539 -3.434 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.006 13.221 -2.497 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.288 13.129 -2.952 1.00 0.00 H new ATOM 194 N TYR A 16 -6.745 10.017 -2.554 1.00 0.00 N ATOM 195 CA TYR A 16 -7.853 9.580 -1.712 1.00 0.00 C ATOM 196 C TYR A 16 -7.716 10.136 -0.298 1.00 0.00 C ATOM 197 O TYR A 16 -6.783 9.794 0.428 1.00 0.00 O ATOM 198 CB TYR A 16 -7.915 8.052 -1.668 1.00 0.00 C ATOM 199 CG TYR A 16 -9.052 7.517 -0.827 1.00 0.00 C ATOM 200 CD1 TYR A 16 -10.318 7.335 -1.372 1.00 0.00 C ATOM 201 CD2 TYR A 16 -8.862 7.194 0.510 1.00 0.00 C ATOM 202 CE1 TYR A 16 -11.361 6.847 -0.608 1.00 0.00 C ATOM 203 CE2 TYR A 16 -9.899 6.704 1.281 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.146 6.532 0.718 1.00 0.00 C ATOM 205 OH TYR A 16 -12.181 6.046 1.482 1.00 0.00 O ATOM 0 H TYR A 16 -5.839 9.626 -2.295 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.778 9.963 -2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.015 7.671 -2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.973 7.669 -1.276 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.489 7.579 -2.410 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.887 7.328 0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.339 6.713 -1.046 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.734 6.457 2.319 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.392 6.687 2.193 1.00 0.00 H new ATOM 215 N SER A 17 -8.653 10.997 0.085 1.00 0.00 N ATOM 216 CA SER A 17 -8.637 11.604 1.411 1.00 0.00 C ATOM 217 C SER A 17 -9.334 10.707 2.428 1.00 0.00 C ATOM 218 O SER A 17 -10.560 10.705 2.534 1.00 0.00 O ATOM 219 CB SER A 17 -9.314 12.976 1.375 1.00 0.00 C ATOM 220 OG SER A 17 -8.800 13.771 0.321 1.00 0.00 O ATOM 0 H SER A 17 -9.433 11.290 -0.504 1.00 0.00 H new ATOM 0 HA SER A 17 -7.597 11.727 1.714 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.389 12.851 1.249 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.161 13.485 2.327 1.00 0.00 H new ATOM 0 HG SER A 17 -9.250 14.642 0.319 1.00 0.00 H new ATOM 226 N ALA A 18 -8.543 9.944 3.176 1.00 0.00 N ATOM 227 CA ALA A 18 -9.082 9.043 4.186 1.00 0.00 C ATOM 228 C ALA A 18 -10.298 9.654 4.874 1.00 0.00 C ATOM 229 O ALA A 18 -10.256 10.797 5.330 1.00 0.00 O ATOM 230 CB ALA A 18 -8.012 8.698 5.211 1.00 0.00 C ATOM 0 H ALA A 18 -7.526 9.933 3.101 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.401 8.128 3.687 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.429 8.024 5.959 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.173 8.212 4.712 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.666 9.610 5.697 1.00 0.00 H new ATOM 236 N HIS A 19 -11.381 8.887 4.944 1.00 0.00 N ATOM 237 CA HIS A 19 -12.609 9.354 5.577 1.00 0.00 C ATOM 238 C HIS A 19 -12.793 8.710 6.948 1.00 0.00 C ATOM 239 O HIS A 19 -13.410 9.293 7.840 1.00 0.00 O ATOM 240 CB HIS A 19 -13.815 9.043 4.689 1.00 0.00 C ATOM 241 CG HIS A 19 -13.701 9.606 3.306 1.00 0.00 C ATOM 242 ND1 HIS A 19 -13.108 10.821 3.034 1.00 0.00 N ATOM 243 CD2 HIS A 19 -14.106 9.112 2.113 1.00 0.00 C ATOM 244 CE1 HIS A 19 -13.155 11.050 1.734 1.00 0.00 C ATOM 245 NE2 HIS A 19 -13.756 10.028 1.152 1.00 0.00 N ATOM 0 H HIS A 19 -11.433 7.939 4.570 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.533 10.433 5.709 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -13.938 7.962 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.715 9.438 5.160 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -14.611 8.172 1.948 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -12.768 11.924 1.232 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -13.932 9.934 0.152 1.00 0.00 H new ATOM 254 N ARG A 20 -12.255 7.505 7.108 1.00 0.00 N ATOM 255 CA ARG A 20 -12.362 6.782 8.369 1.00 0.00 C ATOM 256 C ARG A 20 -10.987 6.586 9.001 1.00 0.00 C ATOM 257 O ARG A 20 -9.952 6.692 8.342 1.00 0.00 O ATOM 258 CB ARG A 20 -13.032 5.425 8.148 1.00 0.00 C ATOM 259 CG ARG A 20 -14.545 5.463 8.286 1.00 0.00 C ATOM 260 CD ARG A 20 -15.218 5.763 6.955 1.00 0.00 C ATOM 261 NE ARG A 20 -16.509 6.423 7.131 1.00 0.00 N ATOM 262 CZ ARG A 20 -17.449 6.459 6.194 1.00 0.00 C ATOM 263 NH1 ARG A 20 -17.244 5.875 5.021 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.599 7.079 6.429 1.00 0.00 N ATOM 0 H ARG A 20 -11.741 7.009 6.380 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.974 7.375 9.049 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.775 5.060 7.153 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.628 4.709 8.864 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.901 4.506 8.668 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.826 6.222 9.016 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.566 6.397 6.354 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.358 4.834 6.402 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.699 6.881 8.022 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.362 5.396 4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.968 5.904 4.303 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -18.761 7.528 7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.320 7.106 5.708 1.00 0.00 H new ATOM 278 N PRO A 21 -10.973 6.293 10.310 1.00 0.00 N ATOM 279 CA PRO A 21 -9.732 6.076 11.060 1.00 0.00 C ATOM 280 C PRO A 21 -9.034 4.779 10.662 1.00 0.00 C ATOM 281 O PRO A 21 -8.004 4.419 11.231 1.00 0.00 O ATOM 282 CB PRO A 21 -10.204 6.005 12.514 1.00 0.00 C ATOM 283 CG PRO A 21 -11.624 5.561 12.430 1.00 0.00 C ATOM 284 CD PRO A 21 -12.168 6.151 11.159 1.00 0.00 C ATOM 0 HA PRO A 21 -9.000 6.862 10.873 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.603 5.303 13.091 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.121 6.975 13.005 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.692 4.473 12.416 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.192 5.905 13.294 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.912 5.500 10.700 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.651 7.112 11.337 1.00 0.00 H new ATOM 292 N GLU A 22 -9.603 4.082 9.683 1.00 0.00 N ATOM 293 CA GLU A 22 -9.034 2.826 9.211 1.00 0.00 C ATOM 294 C GLU A 22 -8.574 2.947 7.761 1.00 0.00 C ATOM 295 O GLU A 22 -7.695 2.210 7.315 1.00 0.00 O ATOM 296 CB GLU A 22 -10.059 1.696 9.340 1.00 0.00 C ATOM 297 CG GLU A 22 -11.262 1.860 8.427 1.00 0.00 C ATOM 298 CD GLU A 22 -12.458 1.049 8.886 1.00 0.00 C ATOM 299 OE1 GLU A 22 -12.251 -0.032 9.477 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.601 1.495 8.655 1.00 0.00 O ATOM 0 H GLU A 22 -10.457 4.366 9.202 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.168 2.594 9.830 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.571 0.747 9.118 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.402 1.644 10.373 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.538 2.914 8.382 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.990 1.558 7.416 1.00 0.00 H new ATOM 307 N GLU A 23 -9.175 3.882 7.032 1.00 0.00 N ATOM 308 CA GLU A 23 -8.827 4.099 5.633 1.00 0.00 C ATOM 309 C GLU A 23 -7.442 4.727 5.507 1.00 0.00 C ATOM 310 O GLU A 23 -6.979 5.423 6.411 1.00 0.00 O ATOM 311 CB GLU A 23 -9.868 4.995 4.959 1.00 0.00 C ATOM 312 CG GLU A 23 -11.207 4.312 4.737 1.00 0.00 C ATOM 313 CD GLU A 23 -12.173 5.166 3.939 1.00 0.00 C ATOM 314 OE1 GLU A 23 -12.010 6.404 3.938 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.092 4.596 3.314 1.00 0.00 O ATOM 0 H GLU A 23 -9.904 4.501 7.387 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.814 3.130 5.134 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.020 5.884 5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.478 5.332 3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.047 3.368 4.216 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.652 4.072 5.702 1.00 0.00 H new ATOM 322 N LEU A 24 -6.785 4.475 4.380 1.00 0.00 N ATOM 323 CA LEU A 24 -5.452 5.015 4.135 1.00 0.00 C ATOM 324 C LEU A 24 -5.494 6.106 3.070 1.00 0.00 C ATOM 325 O LEU A 24 -6.010 5.897 1.972 1.00 0.00 O ATOM 326 CB LEU A 24 -4.501 3.899 3.700 1.00 0.00 C ATOM 327 CG LEU A 24 -3.031 4.085 4.077 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.180 2.979 3.471 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.534 5.451 3.627 1.00 0.00 C ATOM 0 H LEU A 24 -7.153 3.901 3.622 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.088 5.453 5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.851 2.962 4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.567 3.794 2.617 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.944 4.028 5.162 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.137 3.128 3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.521 2.013 3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.272 3.003 2.385 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.486 5.566 3.904 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.635 5.537 2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.124 6.230 4.110 1.00 0.00 H new ATOM 341 N ASP A 25 -4.947 7.270 3.402 1.00 0.00 N ATOM 342 CA ASP A 25 -4.918 8.394 2.473 1.00 0.00 C ATOM 343 C ASP A 25 -3.945 8.129 1.328 1.00 0.00 C ATOM 344 O ASP A 25 -2.732 8.072 1.531 1.00 0.00 O ATOM 345 CB ASP A 25 -4.525 9.678 3.205 1.00 0.00 C ATOM 346 CG ASP A 25 -5.141 9.768 4.587 1.00 0.00 C ATOM 347 OD1 ASP A 25 -4.917 8.844 5.397 1.00 0.00 O ATOM 348 OD2 ASP A 25 -5.847 10.762 4.859 1.00 0.00 O ATOM 0 H ASP A 25 -4.518 7.460 4.307 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.918 8.514 2.056 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.439 9.726 3.290 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.837 10.539 2.615 1.00 0.00 H new ATOM 353 N LEU A 26 -4.486 7.965 0.126 1.00 0.00 N ATOM 354 CA LEU A 26 -3.666 7.704 -1.052 1.00 0.00 C ATOM 355 C LEU A 26 -3.301 9.005 -1.761 1.00 0.00 C ATOM 356 O LEU A 26 -4.046 9.983 -1.705 1.00 0.00 O ATOM 357 CB LEU A 26 -4.405 6.775 -2.017 1.00 0.00 C ATOM 358 CG LEU A 26 -5.063 5.544 -1.392 1.00 0.00 C ATOM 359 CD1 LEU A 26 -5.846 4.768 -2.439 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.016 4.655 -0.738 1.00 0.00 C ATOM 0 H LEU A 26 -5.488 8.008 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.746 7.220 -0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.174 7.353 -2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.700 6.439 -2.778 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.759 5.878 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.307 3.896 -1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.621 5.407 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.172 4.444 -3.232 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.502 3.784 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.296 4.329 -1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.499 5.215 0.042 1.00 0.00 H new ATOM 372 N GLN A 27 -2.151 9.007 -2.427 1.00 0.00 N ATOM 373 CA GLN A 27 -1.688 10.187 -3.148 1.00 0.00 C ATOM 374 C GLN A 27 -1.187 9.814 -4.539 1.00 0.00 C ATOM 375 O GLN A 27 -0.283 8.990 -4.684 1.00 0.00 O ATOM 376 CB GLN A 27 -0.578 10.888 -2.363 1.00 0.00 C ATOM 377 CG GLN A 27 0.431 11.605 -3.245 1.00 0.00 C ATOM 378 CD GLN A 27 1.026 12.828 -2.575 1.00 0.00 C ATOM 379 OE1 GLN A 27 1.033 13.920 -3.144 1.00 0.00 O ATOM 380 NE2 GLN A 27 1.530 12.651 -1.359 1.00 0.00 N ATOM 0 H GLN A 27 -1.523 8.205 -2.482 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.531 10.869 -3.257 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.027 11.608 -1.679 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.056 10.152 -1.752 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.232 10.915 -3.510 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.053 11.904 -4.175 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.503 11.728 -0.925 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.944 13.438 -0.859 1.00 0.00 H new ATOM 389 N LYS A 28 -1.778 10.425 -5.560 1.00 0.00 N ATOM 390 CA LYS A 28 -1.391 10.158 -6.940 1.00 0.00 C ATOM 391 C LYS A 28 0.126 10.189 -7.096 1.00 0.00 C ATOM 392 O LYS A 28 0.727 11.257 -7.200 1.00 0.00 O ATOM 393 CB LYS A 28 -2.032 11.184 -7.878 1.00 0.00 C ATOM 394 CG LYS A 28 -2.292 10.651 -9.276 1.00 0.00 C ATOM 395 CD LYS A 28 -2.216 11.755 -10.317 1.00 0.00 C ATOM 396 CE LYS A 28 -1.981 11.192 -11.711 1.00 0.00 C ATOM 397 NZ LYS A 28 -0.543 10.888 -11.951 1.00 0.00 N ATOM 0 H LYS A 28 -2.528 11.109 -5.458 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.745 9.161 -7.204 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.974 11.520 -7.445 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.383 12.057 -7.946 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.563 9.876 -9.512 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.276 10.184 -9.311 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.142 12.330 -10.307 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.410 12.443 -10.061 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.571 10.284 -11.840 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.330 11.908 -12.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.424 10.507 -12.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.017 11.759 -11.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.216 10.186 -11.257 1.00 0.00 H new ATOM 411 N GLY A 29 0.739 9.010 -7.111 1.00 0.00 N ATOM 412 CA GLY A 29 2.180 8.925 -7.256 1.00 0.00 C ATOM 413 C GLY A 29 2.875 8.582 -5.953 1.00 0.00 C ATOM 414 O GLY A 29 3.952 9.100 -5.662 1.00 0.00 O ATOM 0 H GLY A 29 0.263 8.112 -7.025 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.423 8.170 -8.003 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.561 9.876 -7.628 1.00 0.00 H new ATOM 418 N GLU A 30 2.255 7.708 -5.165 1.00 0.00 N ATOM 419 CA GLU A 30 2.820 7.300 -3.884 1.00 0.00 C ATOM 420 C GLU A 30 2.958 5.782 -3.809 1.00 0.00 C ATOM 421 O GLU A 30 2.069 5.046 -4.235 1.00 0.00 O ATOM 422 CB GLU A 30 1.946 7.802 -2.733 1.00 0.00 C ATOM 423 CG GLU A 30 0.715 6.946 -2.486 1.00 0.00 C ATOM 424 CD GLU A 30 0.059 7.239 -1.151 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.311 8.328 -0.593 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.706 6.381 -0.664 1.00 0.00 O ATOM 0 H GLU A 30 1.362 7.270 -5.391 1.00 0.00 H new ATOM 0 HA GLU A 30 3.812 7.742 -3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.544 7.836 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.631 8.824 -2.946 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.006 7.114 -3.286 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.995 5.893 -2.526 1.00 0.00 H new ATOM 433 N GLY A 31 4.080 5.322 -3.265 1.00 0.00 N ATOM 434 CA GLY A 31 4.315 3.895 -3.145 1.00 0.00 C ATOM 435 C GLY A 31 3.632 3.295 -1.931 1.00 0.00 C ATOM 436 O GLY A 31 3.725 3.836 -0.829 1.00 0.00 O ATOM 0 H GLY A 31 4.830 5.912 -2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.957 3.394 -4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.387 3.710 -3.083 1.00 0.00 H new ATOM 440 N ILE A 32 2.944 2.177 -2.134 1.00 0.00 N ATOM 441 CA ILE A 32 2.243 1.505 -1.048 1.00 0.00 C ATOM 442 C ILE A 32 2.675 0.047 -0.933 1.00 0.00 C ATOM 443 O ILE A 32 2.928 -0.617 -1.939 1.00 0.00 O ATOM 444 CB ILE A 32 0.716 1.562 -1.243 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.242 3.016 -1.303 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.010 0.816 -0.120 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.115 3.182 -1.950 1.00 0.00 C ATOM 0 H ILE A 32 2.857 1.718 -3.041 1.00 0.00 H new ATOM 0 HA ILE A 32 2.504 2.032 -0.130 1.00 0.00 H new ATOM 0 HB ILE A 32 0.467 1.078 -2.187 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.205 3.420 -0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.974 3.606 -1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.068 0.865 -0.272 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.329 -0.226 -0.119 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.263 1.274 0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.387 4.237 -1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.078 2.809 -2.973 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.859 2.620 -1.385 1.00 0.00 H new ATOM 459 N ARG A 33 2.756 -0.446 0.298 1.00 0.00 N ATOM 460 CA ARG A 33 3.156 -1.826 0.544 1.00 0.00 C ATOM 461 C ARG A 33 1.995 -2.636 1.114 1.00 0.00 C ATOM 462 O ARG A 33 1.668 -2.526 2.295 1.00 0.00 O ATOM 463 CB ARG A 33 4.344 -1.870 1.507 1.00 0.00 C ATOM 464 CG ARG A 33 5.247 -3.076 1.305 1.00 0.00 C ATOM 465 CD ARG A 33 6.367 -3.111 2.333 1.00 0.00 C ATOM 466 NE ARG A 33 7.458 -3.993 1.924 1.00 0.00 N ATOM 467 CZ ARG A 33 8.385 -3.651 1.036 1.00 0.00 C ATOM 468 NH1 ARG A 33 8.353 -2.454 0.467 1.00 0.00 N ATOM 469 NH2 ARG A 33 9.346 -4.508 0.715 1.00 0.00 N ATOM 0 H ARG A 33 2.550 0.090 1.141 1.00 0.00 H new ATOM 0 HA ARG A 33 3.451 -2.268 -0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.933 -0.961 1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.971 -1.874 2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.657 -3.990 1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.673 -3.049 0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.753 -2.103 2.483 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.970 -3.446 3.291 1.00 0.00 H new ATOM 0 HE ARG A 33 7.511 -4.921 2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.615 -1.793 0.711 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.066 -2.194 -0.214 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.373 -5.430 1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.057 -4.245 0.033 1.00 0.00 H new ATOM 483 N VAL A 34 1.376 -3.449 0.265 1.00 0.00 N ATOM 484 CA VAL A 34 0.251 -4.278 0.683 1.00 0.00 C ATOM 485 C VAL A 34 0.693 -5.338 1.686 1.00 0.00 C ATOM 486 O VAL A 34 1.547 -6.174 1.387 1.00 0.00 O ATOM 487 CB VAL A 34 -0.413 -4.972 -0.521 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.292 -6.123 -0.056 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.218 -3.971 -1.336 1.00 0.00 C ATOM 0 H VAL A 34 1.634 -3.552 -0.716 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.473 -3.614 1.155 1.00 0.00 H new ATOM 0 HB VAL A 34 0.370 -5.380 -1.160 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.753 -6.601 -0.920 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.684 -6.851 0.481 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.070 -5.742 0.606 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.680 -4.479 -2.183 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.994 -3.531 -0.709 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.558 -3.184 -1.701 1.00 0.00 H new ATOM 499 N LEU A 35 0.106 -5.298 2.877 1.00 0.00 N ATOM 500 CA LEU A 35 0.439 -6.256 3.926 1.00 0.00 C ATOM 501 C LEU A 35 -0.629 -7.341 4.031 1.00 0.00 C ATOM 502 O LEU A 35 -0.389 -8.497 3.688 1.00 0.00 O ATOM 503 CB LEU A 35 0.588 -5.540 5.269 1.00 0.00 C ATOM 504 CG LEU A 35 1.172 -4.127 5.215 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.622 -3.279 6.351 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.692 -4.175 5.270 1.00 0.00 C ATOM 0 H LEU A 35 -0.602 -4.613 3.141 1.00 0.00 H new ATOM 0 HA LEU A 35 1.386 -6.728 3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.393 -5.488 5.741 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.221 -6.149 5.914 1.00 0.00 H new ATOM 0 HG LEU A 35 0.877 -3.669 4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.048 -2.277 6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.463 -3.217 6.266 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.886 -3.734 7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.090 -3.161 5.230 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.008 -4.653 6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.069 -4.746 4.421 1.00 0.00 H new ATOM 518 N GLY A 36 -1.810 -6.957 4.507 1.00 0.00 N ATOM 519 CA GLY A 36 -2.897 -7.908 4.647 1.00 0.00 C ATOM 520 C GLY A 36 -3.958 -7.738 3.577 1.00 0.00 C ATOM 521 O GLY A 36 -3.892 -6.811 2.769 1.00 0.00 O ATOM 0 H GLY A 36 -2.033 -6.005 4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.498 -8.921 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.354 -7.790 5.629 1.00 0.00 H new ATOM 525 N LYS A 37 -4.937 -8.635 3.569 1.00 0.00 N ATOM 526 CA LYS A 37 -6.017 -8.582 2.590 1.00 0.00 C ATOM 527 C LYS A 37 -7.373 -8.482 3.281 1.00 0.00 C ATOM 528 O LYS A 37 -7.855 -9.452 3.867 1.00 0.00 O ATOM 529 CB LYS A 37 -5.980 -9.820 1.691 1.00 0.00 C ATOM 530 CG LYS A 37 -6.981 -9.774 0.550 1.00 0.00 C ATOM 531 CD LYS A 37 -7.151 -11.137 -0.098 1.00 0.00 C ATOM 532 CE LYS A 37 -7.739 -11.020 -1.496 1.00 0.00 C ATOM 533 NZ LYS A 37 -6.705 -10.656 -2.504 1.00 0.00 N ATOM 0 H LYS A 37 -5.005 -9.409 4.230 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.875 -7.692 1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.977 -9.929 1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.174 -10.705 2.297 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.944 -9.425 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.649 -9.054 -0.198 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.185 -11.640 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.800 -11.757 0.520 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.202 -11.966 -1.776 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.527 -10.267 -1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.146 -10.586 -3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.281 -9.741 -2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.965 -11.387 -2.522 1.00 0.00 H new ATOM 547 N TYR A 38 -7.984 -7.305 3.206 1.00 0.00 N ATOM 548 CA TYR A 38 -9.285 -7.079 3.825 1.00 0.00 C ATOM 549 C TYR A 38 -10.345 -7.990 3.214 1.00 0.00 C ATOM 550 O TYR A 38 -10.902 -8.854 3.892 1.00 0.00 O ATOM 551 CB TYR A 38 -9.701 -5.616 3.667 1.00 0.00 C ATOM 552 CG TYR A 38 -10.589 -5.115 4.784 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.075 -4.882 6.054 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.940 -4.874 4.570 1.00 0.00 C ATOM 555 CE1 TYR A 38 -10.882 -4.425 7.078 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.754 -4.415 5.587 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.221 -4.192 6.839 1.00 0.00 C ATOM 558 OH TYR A 38 -13.029 -3.737 7.856 1.00 0.00 O ATOM 0 H TYR A 38 -7.600 -6.493 2.723 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.199 -7.313 4.886 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.806 -4.996 3.620 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.223 -5.496 2.718 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.027 -5.061 6.244 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.361 -5.049 3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.467 -4.251 8.060 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.802 -4.232 5.403 1.00 0.00 H new ATOM 0 HH TYR A 38 -13.943 -3.623 7.522 1.00 0.00 H new ATOM 568 N GLN A 39 -10.618 -7.790 1.929 1.00 0.00 N ATOM 569 CA GLN A 39 -11.611 -8.593 1.225 1.00 0.00 C ATOM 570 C GLN A 39 -11.632 -8.253 -0.262 1.00 0.00 C ATOM 571 O GLN A 39 -10.957 -7.323 -0.705 1.00 0.00 O ATOM 572 CB GLN A 39 -12.998 -8.373 1.830 1.00 0.00 C ATOM 573 CG GLN A 39 -13.486 -6.937 1.727 1.00 0.00 C ATOM 574 CD GLN A 39 -14.002 -6.594 0.343 1.00 0.00 C ATOM 575 OE1 GLN A 39 -13.277 -6.036 -0.482 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.260 -6.927 0.081 1.00 0.00 N ATOM 0 H GLN A 39 -10.166 -7.079 1.354 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.337 -9.642 1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.712 -9.027 1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.978 -8.667 2.879 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -14.279 -6.773 2.457 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -12.671 -6.261 1.985 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.825 -7.388 0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -15.662 -6.722 -0.834 1.00 0.00 H new ATOM 585 N ASP A 40 -12.410 -9.011 -1.026 1.00 0.00 N ATOM 586 CA ASP A 40 -12.519 -8.790 -2.463 1.00 0.00 C ATOM 587 C ASP A 40 -12.821 -7.325 -2.766 1.00 0.00 C ATOM 588 O ASP A 40 -13.957 -6.873 -2.627 1.00 0.00 O ATOM 589 CB ASP A 40 -13.612 -9.681 -3.056 1.00 0.00 C ATOM 590 CG ASP A 40 -13.091 -11.049 -3.453 1.00 0.00 C ATOM 591 OD1 ASP A 40 -11.976 -11.120 -4.012 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.797 -12.047 -3.202 1.00 0.00 O ATOM 0 H ASP A 40 -12.975 -9.784 -0.674 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.563 -9.048 -2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.416 -9.798 -2.329 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -14.042 -9.191 -3.930 1.00 0.00 H new ATOM 597 N GLY A 41 -11.794 -6.588 -3.179 1.00 0.00 N ATOM 598 CA GLY A 41 -11.969 -5.182 -3.493 1.00 0.00 C ATOM 599 C GLY A 41 -11.218 -4.276 -2.537 1.00 0.00 C ATOM 600 O GLY A 41 -10.800 -3.180 -2.910 1.00 0.00 O ATOM 0 H GLY A 41 -10.844 -6.940 -3.302 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.626 -4.995 -4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.030 -4.936 -3.464 1.00 0.00 H new ATOM 604 N TRP A 42 -11.049 -4.733 -1.302 1.00 0.00 N ATOM 605 CA TRP A 42 -10.345 -3.955 -0.289 1.00 0.00 C ATOM 606 C TRP A 42 -9.098 -4.689 0.192 1.00 0.00 C ATOM 607 O TRP A 42 -9.121 -5.903 0.397 1.00 0.00 O ATOM 608 CB TRP A 42 -11.269 -3.664 0.894 1.00 0.00 C ATOM 609 CG TRP A 42 -12.379 -2.713 0.561 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.653 -3.038 0.192 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.313 -1.283 0.565 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.383 -1.895 -0.033 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.583 -0.806 0.190 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.304 -0.359 0.852 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.869 0.554 0.093 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.589 0.990 0.755 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.862 1.436 0.379 1.00 0.00 C ATOM 0 H TRP A 42 -11.390 -5.638 -0.978 1.00 0.00 H new ATOM 0 HA TRP A 42 -10.037 -3.012 -0.740 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.697 -4.601 1.250 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.680 -3.251 1.713 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -14.031 -4.045 0.092 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.361 -1.863 -0.319 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.319 -0.693 1.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.850 0.900 -0.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.817 1.713 0.973 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.053 2.497 0.313 1.00 0.00 H new ATOM 628 N LEU A 43 -8.012 -3.946 0.371 1.00 0.00 N ATOM 629 CA LEU A 43 -6.755 -4.527 0.830 1.00 0.00 C ATOM 630 C LEU A 43 -6.100 -3.645 1.888 1.00 0.00 C ATOM 631 O LEU A 43 -6.382 -2.449 1.976 1.00 0.00 O ATOM 632 CB LEU A 43 -5.800 -4.722 -0.350 1.00 0.00 C ATOM 633 CG LEU A 43 -6.417 -5.303 -1.623 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.478 -5.114 -2.805 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.747 -6.776 -1.432 1.00 0.00 C ATOM 0 H LEU A 43 -7.976 -2.940 0.205 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.974 -5.496 1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.354 -3.758 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.989 -5.377 -0.031 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.344 -4.768 -1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.933 -5.533 -3.702 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.292 -4.051 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.535 -5.622 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.185 -7.172 -2.348 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.835 -7.326 -1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.457 -6.886 -0.613 1.00 0.00 H new ATOM 647 N LYS A 44 -5.223 -4.241 2.688 1.00 0.00 N ATOM 648 CA LYS A 44 -4.525 -3.509 3.738 1.00 0.00 C ATOM 649 C LYS A 44 -3.047 -3.349 3.399 1.00 0.00 C ATOM 650 O LYS A 44 -2.342 -4.331 3.170 1.00 0.00 O ATOM 651 CB LYS A 44 -4.675 -4.233 5.079 1.00 0.00 C ATOM 652 CG LYS A 44 -3.793 -3.667 6.178 1.00 0.00 C ATOM 653 CD LYS A 44 -4.198 -4.194 7.544 1.00 0.00 C ATOM 654 CE LYS A 44 -3.877 -3.194 8.645 1.00 0.00 C ATOM 655 NZ LYS A 44 -4.333 -3.672 9.979 1.00 0.00 N ATOM 0 H LYS A 44 -4.979 -5.230 2.629 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.972 -2.518 3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.716 -4.179 5.397 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.438 -5.288 4.941 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.753 -3.926 5.981 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.857 -2.579 6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.266 -4.412 7.549 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.680 -5.133 7.741 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.802 -3.016 8.671 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.353 -2.240 8.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.096 -2.963 10.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.363 -3.818 9.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.860 -4.570 10.207 1.00 0.00 H new ATOM 669 N GLY A 45 -2.583 -2.103 3.370 1.00 0.00 N ATOM 670 CA GLY A 45 -1.190 -1.837 3.059 1.00 0.00 C ATOM 671 C GLY A 45 -0.666 -0.599 3.760 1.00 0.00 C ATOM 672 O GLY A 45 -1.441 0.201 4.286 1.00 0.00 O ATOM 0 H GLY A 45 -3.147 -1.273 3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.586 -2.697 3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.078 -1.716 1.982 1.00 0.00 H new ATOM 676 N LEU A 46 0.653 -0.441 3.769 1.00 0.00 N ATOM 677 CA LEU A 46 1.281 0.707 4.413 1.00 0.00 C ATOM 678 C LEU A 46 1.954 1.608 3.383 1.00 0.00 C ATOM 679 O LEU A 46 2.906 1.203 2.716 1.00 0.00 O ATOM 680 CB LEU A 46 2.308 0.239 5.446 1.00 0.00 C ATOM 681 CG LEU A 46 3.258 1.311 5.981 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.357 1.603 4.972 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.492 2.582 6.320 1.00 0.00 C ATOM 0 H LEU A 46 1.308 -1.093 3.338 1.00 0.00 H new ATOM 0 HA LEU A 46 0.503 1.280 4.917 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.773 -0.197 6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.905 -0.557 5.001 1.00 0.00 H new ATOM 0 HG LEU A 46 3.721 0.935 6.893 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.023 2.368 5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.925 0.693 4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.912 1.958 4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.184 3.334 6.699 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.000 2.961 5.424 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.742 2.363 7.080 1.00 0.00 H new ATOM 695 N SER A 47 1.454 2.834 3.259 1.00 0.00 N ATOM 696 CA SER A 47 2.005 3.792 2.309 1.00 0.00 C ATOM 697 C SER A 47 3.468 4.090 2.625 1.00 0.00 C ATOM 698 O SER A 47 3.790 4.624 3.687 1.00 0.00 O ATOM 699 CB SER A 47 1.193 5.089 2.330 1.00 0.00 C ATOM 700 OG SER A 47 1.339 5.802 1.115 1.00 0.00 O ATOM 0 H SER A 47 0.668 3.187 3.805 1.00 0.00 H new ATOM 0 HA SER A 47 1.948 3.352 1.313 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.140 4.860 2.497 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.519 5.712 3.162 1.00 0.00 H new ATOM 0 HG SER A 47 0.496 5.775 0.617 1.00 0.00 H new ATOM 706 N LEU A 48 4.350 3.742 1.694 1.00 0.00 N ATOM 707 CA LEU A 48 5.780 3.971 1.872 1.00 0.00 C ATOM 708 C LEU A 48 6.109 5.457 1.772 1.00 0.00 C ATOM 709 O LEU A 48 7.209 5.885 2.125 1.00 0.00 O ATOM 710 CB LEU A 48 6.575 3.189 0.825 1.00 0.00 C ATOM 711 CG LEU A 48 6.240 1.702 0.700 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.622 1.183 -0.677 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.942 0.903 1.788 1.00 0.00 C ATOM 0 H LEU A 48 4.100 3.301 0.809 1.00 0.00 H new ATOM 0 HA LEU A 48 6.059 3.622 2.866 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.419 3.659 -0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.636 3.284 1.058 1.00 0.00 H new ATOM 0 HG LEU A 48 5.164 1.580 0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.376 0.123 -0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.072 1.735 -1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.692 1.318 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.692 -0.153 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.020 1.031 1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.617 1.257 2.766 1.00 0.00 H new ATOM 725 N LEU A 49 5.150 6.239 1.290 1.00 0.00 N ATOM 726 CA LEU A 49 5.337 7.679 1.146 1.00 0.00 C ATOM 727 C LEU A 49 4.915 8.413 2.415 1.00 0.00 C ATOM 728 O LEU A 49 5.731 9.056 3.074 1.00 0.00 O ATOM 729 CB LEU A 49 4.537 8.200 -0.049 1.00 0.00 C ATOM 730 CG LEU A 49 4.639 9.701 -0.322 1.00 0.00 C ATOM 731 CD1 LEU A 49 4.483 9.985 -1.808 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.594 10.461 0.481 1.00 0.00 C ATOM 0 H LEU A 49 4.235 5.901 0.992 1.00 0.00 H new ATOM 0 HA LEU A 49 6.397 7.868 0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.865 7.666 -0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.487 7.950 0.105 1.00 0.00 H new ATOM 0 HG LEU A 49 5.626 10.042 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.558 11.058 -1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.269 9.471 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.510 9.630 -2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.681 11.528 0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.598 10.117 0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.752 10.283 1.545 1.00 0.00 H new ATOM 744 N THR A 50 3.633 8.310 2.753 1.00 0.00 N ATOM 745 CA THR A 50 3.102 8.963 3.942 1.00 0.00 C ATOM 746 C THR A 50 3.463 8.186 5.203 1.00 0.00 C ATOM 747 O THR A 50 3.756 8.773 6.244 1.00 0.00 O ATOM 748 CB THR A 50 1.570 9.111 3.865 1.00 0.00 C ATOM 749 OG1 THR A 50 0.967 7.838 3.611 1.00 0.00 O ATOM 750 CG2 THR A 50 1.176 10.092 2.772 1.00 0.00 C ATOM 0 H THR A 50 2.944 7.780 2.219 1.00 0.00 H new ATOM 0 HA THR A 50 3.554 9.954 3.987 1.00 0.00 H new ATOM 0 HB THR A 50 1.215 9.496 4.821 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.007 7.941 3.565 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.090 10.180 2.736 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.613 11.068 2.984 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.542 9.732 1.811 1.00 0.00 H new ATOM 758 N GLY A 51 3.439 6.860 5.103 1.00 0.00 N ATOM 759 CA GLY A 51 3.767 6.024 6.243 1.00 0.00 C ATOM 760 C GLY A 51 2.547 5.665 7.068 1.00 0.00 C ATOM 761 O GLY A 51 2.656 5.398 8.265 1.00 0.00 O ATOM 0 H GLY A 51 3.198 6.350 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.247 5.110 5.893 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.489 6.542 6.874 1.00 0.00 H new ATOM 765 N ARG A 52 1.382 5.659 6.428 1.00 0.00 N ATOM 766 CA ARG A 52 0.137 5.333 7.112 1.00 0.00 C ATOM 767 C ARG A 52 -0.389 3.972 6.664 1.00 0.00 C ATOM 768 O ARG A 52 -0.183 3.559 5.522 1.00 0.00 O ATOM 769 CB ARG A 52 -0.915 6.411 6.843 1.00 0.00 C ATOM 770 CG ARG A 52 -0.395 7.828 7.024 1.00 0.00 C ATOM 771 CD ARG A 52 -1.501 8.775 7.460 1.00 0.00 C ATOM 772 NE ARG A 52 -1.019 10.146 7.613 1.00 0.00 N ATOM 773 CZ ARG A 52 -1.730 11.116 8.177 1.00 0.00 C ATOM 774 NH1 ARG A 52 -2.948 10.868 8.639 1.00 0.00 N ATOM 775 NH2 ARG A 52 -1.223 12.338 8.280 1.00 0.00 N ATOM 0 H ARG A 52 1.275 5.876 5.437 1.00 0.00 H new ATOM 0 HA ARG A 52 0.340 5.291 8.182 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.288 6.297 5.825 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.762 6.255 7.512 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.403 7.832 7.767 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.039 8.180 6.088 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.307 8.754 6.726 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -1.921 8.431 8.405 1.00 0.00 H new ATOM 0 HE ARG A 52 -0.086 10.370 7.268 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.342 9.930 8.562 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.491 11.615 9.072 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.287 12.533 7.926 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -1.770 13.082 8.713 1.00 0.00 H new ATOM 789 N THR A 53 -1.068 3.278 7.572 1.00 0.00 N ATOM 790 CA THR A 53 -1.621 1.963 7.272 1.00 0.00 C ATOM 791 C THR A 53 -3.145 1.983 7.326 1.00 0.00 C ATOM 792 O THR A 53 -3.735 2.304 8.357 1.00 0.00 O ATOM 793 CB THR A 53 -1.098 0.896 8.252 1.00 0.00 C ATOM 794 OG1 THR A 53 0.314 1.049 8.434 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.400 -0.504 7.740 1.00 0.00 C ATOM 0 H THR A 53 -1.248 3.605 8.521 1.00 0.00 H new ATOM 0 HA THR A 53 -1.298 1.707 6.263 1.00 0.00 H new ATOM 0 HB THR A 53 -1.604 1.033 9.208 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.639 0.368 9.060 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.021 -1.240 8.449 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.478 -0.627 7.630 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.918 -0.650 6.773 1.00 0.00 H new ATOM 803 N GLY A 54 -3.777 1.635 6.209 1.00 0.00 N ATOM 804 CA GLY A 54 -5.227 1.619 6.152 1.00 0.00 C ATOM 805 C GLY A 54 -5.753 0.716 5.053 1.00 0.00 C ATOM 806 O GLY A 54 -4.978 0.080 4.338 1.00 0.00 O ATOM 0 H GLY A 54 -3.311 1.364 5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.622 1.286 7.112 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.593 2.633 5.991 1.00 0.00 H new ATOM 810 N ILE A 55 -7.074 0.658 4.920 1.00 0.00 N ATOM 811 CA ILE A 55 -7.702 -0.174 3.901 1.00 0.00 C ATOM 812 C ILE A 55 -8.037 0.640 2.656 1.00 0.00 C ATOM 813 O ILE A 55 -8.783 1.618 2.723 1.00 0.00 O ATOM 814 CB ILE A 55 -8.988 -0.836 4.430 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.873 0.201 5.125 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.647 -1.972 5.382 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.235 -0.330 5.513 1.00 0.00 C ATOM 0 H ILE A 55 -7.729 1.177 5.505 1.00 0.00 H new ATOM 0 HA ILE A 55 -6.983 -0.951 3.641 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.539 -1.249 3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.364 0.560 6.019 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.001 1.059 4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.567 -2.429 5.747 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.053 -2.720 4.857 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.077 -1.582 6.225 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.808 0.459 6.001 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.764 -0.663 4.620 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.117 -1.169 6.199 1.00 0.00 H new ATOM 829 N PHE A 56 -7.483 0.229 1.520 1.00 0.00 N ATOM 830 CA PHE A 56 -7.724 0.920 0.259 1.00 0.00 C ATOM 831 C PHE A 56 -8.255 -0.046 -0.797 1.00 0.00 C ATOM 832 O PHE A 56 -8.026 -1.254 -0.741 1.00 0.00 O ATOM 833 CB PHE A 56 -6.437 1.580 -0.239 1.00 0.00 C ATOM 834 CG PHE A 56 -5.225 0.701 -0.115 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.004 -0.328 -1.016 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.307 0.904 0.903 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.890 -1.139 -0.905 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.191 0.097 1.018 1.00 0.00 C ATOM 839 CZ PHE A 56 -2.983 -0.926 0.114 1.00 0.00 C ATOM 0 H PHE A 56 -6.864 -0.579 1.447 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.475 1.690 0.433 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.565 1.864 -1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.269 2.499 0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.711 -0.499 -1.815 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.465 1.701 1.614 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.729 -1.938 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.482 0.266 1.815 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.112 -1.558 0.204 1.00 0.00 H new ATOM 849 N PRO A 57 -8.982 0.499 -1.784 1.00 0.00 N ATOM 850 CA PRO A 57 -9.560 -0.295 -2.872 1.00 0.00 C ATOM 851 C PRO A 57 -8.499 -0.839 -3.821 1.00 0.00 C ATOM 852 O PRO A 57 -7.686 -0.085 -4.357 1.00 0.00 O ATOM 853 CB PRO A 57 -10.466 0.704 -3.597 1.00 0.00 C ATOM 854 CG PRO A 57 -9.874 2.038 -3.297 1.00 0.00 C ATOM 855 CD PRO A 57 -9.294 1.932 -1.914 1.00 0.00 C ATOM 0 HA PRO A 57 -10.084 -1.175 -2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.488 0.513 -4.670 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.494 0.638 -3.240 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.104 2.296 -4.024 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.631 2.820 -3.344 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.402 2.549 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -10.004 2.259 -1.154 1.00 0.00 H new ATOM 863 N SER A 58 -8.511 -2.152 -4.026 1.00 0.00 N ATOM 864 CA SER A 58 -7.546 -2.797 -4.909 1.00 0.00 C ATOM 865 C SER A 58 -7.549 -2.143 -6.287 1.00 0.00 C ATOM 866 O SER A 58 -6.525 -2.103 -6.970 1.00 0.00 O ATOM 867 CB SER A 58 -7.860 -4.289 -5.040 1.00 0.00 C ATOM 868 OG SER A 58 -9.074 -4.495 -5.742 1.00 0.00 O ATOM 0 H SER A 58 -9.178 -2.790 -3.593 1.00 0.00 H new ATOM 0 HA SER A 58 -6.555 -2.678 -4.471 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.045 -4.791 -5.562 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.929 -4.738 -4.049 1.00 0.00 H new ATOM 0 HG SER A 58 -9.251 -5.456 -5.814 1.00 0.00 H new ATOM 874 N ASP A 59 -8.707 -1.631 -6.690 1.00 0.00 N ATOM 875 CA ASP A 59 -8.845 -0.977 -7.986 1.00 0.00 C ATOM 876 C ASP A 59 -7.937 0.246 -8.076 1.00 0.00 C ATOM 877 O ASP A 59 -7.520 0.643 -9.165 1.00 0.00 O ATOM 878 CB ASP A 59 -10.299 -0.567 -8.222 1.00 0.00 C ATOM 879 CG ASP A 59 -11.201 -1.757 -8.481 1.00 0.00 C ATOM 880 OD1 ASP A 59 -10.801 -2.647 -9.261 1.00 0.00 O ATOM 881 OD2 ASP A 59 -12.308 -1.799 -7.903 1.00 0.00 O ATOM 0 H ASP A 59 -9.564 -1.656 -6.137 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.547 -1.687 -8.758 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.665 -0.020 -7.353 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.348 0.114 -9.072 1.00 0.00 H new ATOM 886 N TYR A 60 -7.637 0.840 -6.927 1.00 0.00 N ATOM 887 CA TYR A 60 -6.782 2.020 -6.877 1.00 0.00 C ATOM 888 C TYR A 60 -5.308 1.628 -6.915 1.00 0.00 C ATOM 889 O TYR A 60 -4.452 2.422 -7.303 1.00 0.00 O ATOM 890 CB TYR A 60 -7.072 2.832 -5.613 1.00 0.00 C ATOM 891 CG TYR A 60 -8.276 3.739 -5.739 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.514 3.234 -6.117 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.175 5.100 -5.478 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.616 4.059 -6.234 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.272 5.932 -5.591 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.490 5.407 -5.969 1.00 0.00 C ATOM 897 OH TYR A 60 -11.586 6.232 -6.083 1.00 0.00 O ATOM 0 H TYR A 60 -7.973 0.524 -6.017 1.00 0.00 H new ATOM 0 HA TYR A 60 -6.999 2.632 -7.753 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.229 2.147 -4.779 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.197 3.435 -5.370 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.617 2.179 -6.323 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.223 5.514 -5.182 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.571 3.651 -6.531 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.176 6.988 -5.384 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.328 7.151 -5.861 1.00 0.00 H new ATOM 907 N VAL A 61 -5.021 0.395 -6.510 1.00 0.00 N ATOM 908 CA VAL A 61 -3.651 -0.106 -6.500 1.00 0.00 C ATOM 909 C VAL A 61 -3.446 -1.169 -7.574 1.00 0.00 C ATOM 910 O VAL A 61 -4.235 -2.107 -7.691 1.00 0.00 O ATOM 911 CB VAL A 61 -3.282 -0.702 -5.128 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.041 0.405 -4.113 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.372 -1.648 -4.648 1.00 0.00 C ATOM 0 H VAL A 61 -5.718 -0.275 -6.185 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.002 0.745 -6.706 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.359 -1.272 -5.235 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.782 -0.035 -3.150 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.223 1.040 -4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.945 1.004 -4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.095 -2.060 -3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.312 -1.104 -4.556 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.491 -2.460 -5.366 1.00 0.00 H new