USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 65 SER OG : rot 30:sc= 0.169 USER MOD Single : A 68 SER OG : rot 180:sc= 0.0787 USER MOD Single : A 70 SER OG : rot -97:sc= 1.98 USER MOD Single : A 73 LYS NZ :NH3+ -147:sc= -0.245 (180deg=-1.17!) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 77 LYS NZ :NH3+ -147:sc= -0.615 (180deg=-2.05!) USER MOD Single : A 79 TYR OH : rot 125:sc= 0.437 USER MOD Single : A 81 HIS : no HD1:sc= -2.33 X(o=-2.3,f=-2.6!) USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc=-0.00827 X(o=-0.0083,f=0) USER MOD Single : A 96 HIS : no HD1:sc= -9.26! C(o=-9.3!,f=-11!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN :FLIP amide:sc= -2.65! F(o=-3.4,f=-2.7!) USER MOD Single : A 102 TYR OH : rot -97:sc= 0.786 USER MOD Single : A 106 ASN :FLIP amide:sc= -0.66 F(o=-1.6,f=-0.66) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 64 8.272 12.516 2.865 1.00 0.00 N ATOM 2 CA GLY A 64 8.905 11.550 1.924 1.00 0.00 C ATOM 3 C GLY A 64 7.958 11.102 0.828 1.00 0.00 C ATOM 4 O GLY A 64 7.682 9.911 0.685 1.00 0.00 O ATOM 0 HA2 GLY A 64 9.785 12.010 1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 64 9.250 10.679 2.480 1.00 0.00 H new ATOM 10 N SER A 65 7.457 12.060 0.054 1.00 0.00 N ATOM 11 CA SER A 65 6.535 11.759 -1.035 1.00 0.00 C ATOM 12 C SER A 65 7.083 12.266 -2.369 1.00 0.00 C ATOM 13 O SER A 65 6.920 13.438 -2.709 1.00 0.00 O ATOM 14 CB SER A 65 5.168 12.390 -0.762 1.00 0.00 C ATOM 15 OG SER A 65 4.201 11.937 -1.693 1.00 0.00 O ATOM 0 H SER A 65 7.674 13.051 0.161 1.00 0.00 H new ATOM 0 HA SER A 65 6.424 10.676 -1.095 1.00 0.00 H new ATOM 0 HB2 SER A 65 4.846 12.144 0.250 1.00 0.00 H new ATOM 0 HB3 SER A 65 5.248 13.476 -0.816 1.00 0.00 H new ATOM 0 HG SER A 65 4.423 11.026 -1.979 1.00 0.00 H new ATOM 21 N PRO A 66 7.743 11.387 -3.145 1.00 0.00 N ATOM 22 CA PRO A 66 8.311 11.756 -4.443 1.00 0.00 C ATOM 23 C PRO A 66 7.253 11.857 -5.541 1.00 0.00 C ATOM 24 O PRO A 66 7.562 12.215 -6.677 1.00 0.00 O ATOM 25 CB PRO A 66 9.276 10.609 -4.735 1.00 0.00 C ATOM 26 CG PRO A 66 8.680 9.432 -4.045 1.00 0.00 C ATOM 27 CD PRO A 66 7.985 9.966 -2.820 1.00 0.00 C ATOM 0 HA PRO A 66 8.781 12.739 -4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 66 9.371 10.434 -5.807 1.00 0.00 H new ATOM 0 HB3 PRO A 66 10.275 10.826 -4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 66 7.976 8.915 -4.697 1.00 0.00 H new ATOM 0 HG3 PRO A 66 9.450 8.711 -3.772 1.00 0.00 H new ATOM 0 HD2 PRO A 66 7.053 9.436 -2.625 1.00 0.00 H new ATOM 0 HD3 PRO A 66 8.605 9.859 -1.930 1.00 0.00 H new ATOM 35 N TRP A 67 6.007 11.541 -5.196 1.00 0.00 N ATOM 36 CA TRP A 67 4.913 11.601 -6.159 1.00 0.00 C ATOM 37 C TRP A 67 4.588 13.048 -6.515 1.00 0.00 C ATOM 38 O TRP A 67 4.194 13.835 -5.654 1.00 0.00 O ATOM 39 CB TRP A 67 3.662 10.912 -5.606 1.00 0.00 C ATOM 40 CG TRP A 67 3.953 9.715 -4.751 1.00 0.00 C ATOM 41 CD1 TRP A 67 3.341 9.382 -3.577 1.00 0.00 C ATOM 42 CD2 TRP A 67 4.928 8.693 -4.999 1.00 0.00 C ATOM 43 NE1 TRP A 67 3.873 8.218 -3.080 1.00 0.00 N ATOM 44 CE2 TRP A 67 4.848 7.776 -3.935 1.00 0.00 C ATOM 45 CE3 TRP A 67 5.860 8.465 -6.017 1.00 0.00 C ATOM 46 CZ2 TRP A 67 5.662 6.649 -3.861 1.00 0.00 C ATOM 47 CZ3 TRP A 67 6.667 7.345 -5.942 1.00 0.00 C ATOM 48 CH2 TRP A 67 6.563 6.450 -4.871 1.00 0.00 C ATOM 0 H TRP A 67 5.732 11.242 -4.260 1.00 0.00 H new ATOM 0 HA TRP A 67 5.233 11.078 -7.060 1.00 0.00 H new ATOM 0 HB2 TRP A 67 3.091 11.633 -5.021 1.00 0.00 H new ATOM 0 HB3 TRP A 67 3.030 10.605 -6.439 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.553 9.952 -3.107 1.00 0.00 H new ATOM 0 HE1 TRP A 67 3.589 7.757 -2.215 1.00 0.00 H new ATOM 0 HE3 TRP A 67 5.947 9.151 -6.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 5.585 5.957 -3.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 7.389 7.158 -6.723 1.00 0.00 H new ATOM 0 HH2 TRP A 67 7.208 5.584 -4.841 1.00 0.00 H new ATOM 59 N SER A 68 4.754 13.393 -7.787 1.00 0.00 N ATOM 60 CA SER A 68 4.478 14.747 -8.252 1.00 0.00 C ATOM 61 C SER A 68 4.585 14.833 -9.772 1.00 0.00 C ATOM 62 O SER A 68 3.593 15.065 -10.462 1.00 0.00 O ATOM 63 CB SER A 68 5.446 15.740 -7.605 1.00 0.00 C ATOM 64 OG SER A 68 6.786 15.296 -7.723 1.00 0.00 O ATOM 0 H SER A 68 5.078 12.755 -8.514 1.00 0.00 H new ATOM 0 HA SER A 68 3.459 15.002 -7.962 1.00 0.00 H new ATOM 0 HB2 SER A 68 5.340 16.716 -8.078 1.00 0.00 H new ATOM 0 HB3 SER A 68 5.193 15.866 -6.552 1.00 0.00 H new ATOM 0 HG SER A 68 7.385 15.948 -7.303 1.00 0.00 H new ATOM 70 N LEU A 69 5.796 14.641 -10.284 1.00 0.00 N ATOM 71 CA LEU A 69 6.036 14.694 -11.722 1.00 0.00 C ATOM 72 C LEU A 69 5.982 13.299 -12.340 1.00 0.00 C ATOM 73 O LEU A 69 6.510 13.073 -13.429 1.00 0.00 O ATOM 74 CB LEU A 69 7.394 15.339 -12.009 1.00 0.00 C ATOM 75 CG LEU A 69 8.574 14.724 -11.249 1.00 0.00 C ATOM 76 CD1 LEU A 69 9.603 14.162 -12.220 1.00 0.00 C ATOM 77 CD2 LEU A 69 9.215 15.753 -10.330 1.00 0.00 C ATOM 0 H LEU A 69 6.627 14.447 -9.725 1.00 0.00 H new ATOM 0 HA LEU A 69 5.249 15.299 -12.172 1.00 0.00 H new ATOM 0 HB2 LEU A 69 7.594 15.270 -13.078 1.00 0.00 H new ATOM 0 HB3 LEU A 69 7.335 16.399 -11.763 1.00 0.00 H new ATOM 0 HG LEU A 69 8.196 13.905 -10.637 1.00 0.00 H new ATOM 0 HD11 LEU A 69 10.433 13.730 -11.661 1.00 0.00 H new ATOM 0 HD12 LEU A 69 9.139 13.391 -12.835 1.00 0.00 H new ATOM 0 HD13 LEU A 69 9.974 14.962 -12.860 1.00 0.00 H new ATOM 0 HD21 LEU A 69 10.051 15.297 -9.800 1.00 0.00 H new ATOM 0 HD22 LEU A 69 9.577 16.594 -10.922 1.00 0.00 H new ATOM 0 HD23 LEU A 69 8.478 16.107 -9.609 1.00 0.00 H new ATOM 89 N SER A 70 5.342 12.365 -11.641 1.00 0.00 N ATOM 90 CA SER A 70 5.223 10.994 -12.121 1.00 0.00 C ATOM 91 C SER A 70 4.596 10.951 -13.512 1.00 0.00 C ATOM 92 O SER A 70 4.066 11.950 -13.997 1.00 0.00 O ATOM 93 CB SER A 70 4.386 10.163 -11.148 1.00 0.00 C ATOM 94 OG SER A 70 5.058 9.993 -9.912 1.00 0.00 O ATOM 0 H SER A 70 4.898 12.535 -10.739 1.00 0.00 H new ATOM 0 HA SER A 70 6.226 10.572 -12.183 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.427 10.652 -10.979 1.00 0.00 H new ATOM 0 HB3 SER A 70 4.174 9.188 -11.587 1.00 0.00 H new ATOM 0 HG SER A 70 5.521 9.129 -9.908 1.00 0.00 H new ATOM 100 N CYS A 71 4.658 9.784 -14.145 1.00 0.00 N ATOM 101 CA CYS A 71 4.096 9.603 -15.479 1.00 0.00 C ATOM 102 C CYS A 71 3.003 8.539 -15.466 1.00 0.00 C ATOM 103 O CYS A 71 3.257 7.380 -15.142 1.00 0.00 O ATOM 104 CB CYS A 71 5.190 9.217 -16.479 1.00 0.00 C ATOM 105 SG CYS A 71 6.494 8.139 -15.796 1.00 0.00 S ATOM 0 H CYS A 71 5.093 8.948 -13.755 1.00 0.00 H new ATOM 0 HA CYS A 71 3.656 10.551 -15.789 1.00 0.00 H new ATOM 0 HB2 CYS A 71 4.727 8.713 -17.328 1.00 0.00 H new ATOM 0 HB3 CYS A 71 5.652 10.127 -16.862 1.00 0.00 H new ATOM 110 N ARG A 72 1.787 8.942 -15.816 1.00 0.00 N ATOM 111 CA ARG A 72 0.656 8.022 -15.841 1.00 0.00 C ATOM 112 C ARG A 72 0.218 7.732 -17.274 1.00 0.00 C ATOM 113 O ARG A 72 -0.532 8.504 -17.872 1.00 0.00 O ATOM 114 CB ARG A 72 -0.515 8.599 -15.045 1.00 0.00 C ATOM 115 CG ARG A 72 -0.830 10.045 -15.388 1.00 0.00 C ATOM 116 CD ARG A 72 -2.309 10.350 -15.212 1.00 0.00 C ATOM 117 NE ARG A 72 -2.732 10.223 -13.818 1.00 0.00 N ATOM 118 CZ ARG A 72 -4.005 10.191 -13.430 1.00 0.00 C ATOM 119 NH1 ARG A 72 -4.982 10.275 -14.325 1.00 0.00 N ATOM 120 NH2 ARG A 72 -4.302 10.074 -12.143 1.00 0.00 N ATOM 0 H ARG A 72 1.559 9.899 -16.086 1.00 0.00 H new ATOM 0 HA ARG A 72 0.973 7.086 -15.382 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -1.401 7.990 -15.225 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -0.290 8.527 -13.981 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -0.243 10.707 -14.752 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -0.536 10.248 -16.418 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -2.515 11.361 -15.563 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -2.895 9.672 -15.832 1.00 0.00 H new ATOM 0 HE ARG A 72 -2.010 10.155 -13.101 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -4.759 10.365 -15.316 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -5.955 10.250 -14.021 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -3.555 10.009 -11.451 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -5.277 10.049 -11.845 1.00 0.00 H new ATOM 134 N LYS A 73 0.691 6.616 -17.817 1.00 0.00 N ATOM 135 CA LYS A 73 0.346 6.224 -19.179 1.00 0.00 C ATOM 136 C LYS A 73 -1.137 5.882 -19.285 1.00 0.00 C ATOM 137 O LYS A 73 -1.757 6.085 -20.328 1.00 0.00 O ATOM 138 CB LYS A 73 1.191 5.025 -19.617 1.00 0.00 C ATOM 139 CG LYS A 73 2.673 5.341 -19.746 1.00 0.00 C ATOM 140 CD LYS A 73 3.245 4.816 -21.053 1.00 0.00 C ATOM 141 CE LYS A 73 4.335 5.730 -21.592 1.00 0.00 C ATOM 142 NZ LYS A 73 3.854 7.129 -21.760 1.00 0.00 N ATOM 0 H LYS A 73 1.314 5.967 -17.336 1.00 0.00 H new ATOM 0 HA LYS A 73 0.555 7.066 -19.838 1.00 0.00 H new ATOM 0 HB2 LYS A 73 1.061 4.217 -18.897 1.00 0.00 H new ATOM 0 HB3 LYS A 73 0.821 4.660 -20.575 1.00 0.00 H new ATOM 0 HG2 LYS A 73 2.822 6.419 -19.690 1.00 0.00 H new ATOM 0 HG3 LYS A 73 3.214 4.901 -18.908 1.00 0.00 H new ATOM 0 HD2 LYS A 73 3.651 3.816 -20.898 1.00 0.00 H new ATOM 0 HD3 LYS A 73 2.447 4.726 -21.790 1.00 0.00 H new ATOM 0 HE2 LYS A 73 5.187 5.718 -20.913 1.00 0.00 H new ATOM 0 HE3 LYS A 73 4.687 5.349 -22.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 4.331 7.565 -22.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 2.827 7.126 -21.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 4.068 7.675 -20.901 1.00 0.00 H new ATOM 156 N GLU A 74 -1.698 5.364 -18.197 1.00 0.00 N ATOM 157 CA GLU A 74 -3.108 4.996 -18.166 1.00 0.00 C ATOM 158 C GLU A 74 -3.621 4.929 -16.731 1.00 0.00 C ATOM 159 O GLU A 74 -2.879 5.188 -15.784 1.00 0.00 O ATOM 160 CB GLU A 74 -3.323 3.649 -18.860 1.00 0.00 C ATOM 161 CG GLU A 74 -4.627 3.567 -19.636 1.00 0.00 C ATOM 162 CD GLU A 74 -5.592 2.553 -19.052 1.00 0.00 C ATOM 163 OE1 GLU A 74 -5.246 1.353 -19.022 1.00 0.00 O ATOM 164 OE2 GLU A 74 -6.693 2.959 -18.624 1.00 0.00 O ATOM 0 H GLU A 74 -1.197 5.190 -17.326 1.00 0.00 H new ATOM 0 HA GLU A 74 -3.669 5.764 -18.699 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -2.492 3.464 -19.541 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -3.305 2.857 -18.112 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -5.101 4.549 -19.648 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -4.413 3.304 -20.672 1.00 0.00 H new ATOM 171 N GLN A 75 -4.894 4.582 -16.578 1.00 0.00 N ATOM 172 CA GLN A 75 -5.507 4.482 -15.258 1.00 0.00 C ATOM 173 C GLN A 75 -5.080 3.199 -14.552 1.00 0.00 C ATOM 174 O GLN A 75 -5.059 3.134 -13.323 1.00 0.00 O ATOM 175 CB GLN A 75 -7.031 4.531 -15.376 1.00 0.00 C ATOM 176 CG GLN A 75 -7.606 5.932 -15.257 1.00 0.00 C ATOM 177 CD GLN A 75 -9.080 5.989 -15.608 1.00 0.00 C ATOM 178 OE1 GLN A 75 -9.798 4.996 -15.483 1.00 0.00 O ATOM 179 NE2 GLN A 75 -9.539 7.153 -16.050 1.00 0.00 N ATOM 0 H GLN A 75 -5.522 4.365 -17.352 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.168 5.330 -14.663 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.326 4.106 -16.335 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.467 3.901 -14.601 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.465 6.293 -14.238 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -7.054 6.604 -15.913 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.908 7.950 -16.138 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -10.523 7.251 -16.302 1.00 0.00 H new ATOM 188 N GLY A 76 -4.741 2.178 -15.334 1.00 0.00 N ATOM 189 CA GLY A 76 -4.321 0.913 -14.761 1.00 0.00 C ATOM 190 C GLY A 76 -2.815 0.743 -14.760 1.00 0.00 C ATOM 191 O GLY A 76 -2.283 -0.153 -15.414 1.00 0.00 O ATOM 0 H GLY A 76 -4.750 2.205 -16.354 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -4.691 0.841 -13.738 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -4.774 0.096 -15.322 1.00 0.00 H new ATOM 195 N LYS A 77 -2.126 1.605 -14.019 1.00 0.00 N ATOM 196 CA LYS A 77 -0.671 1.546 -13.931 1.00 0.00 C ATOM 197 C LYS A 77 -0.200 1.876 -12.518 1.00 0.00 C ATOM 198 O LYS A 77 -1.000 2.255 -11.662 1.00 0.00 O ATOM 199 CB LYS A 77 -0.037 2.514 -14.932 1.00 0.00 C ATOM 200 CG LYS A 77 0.188 1.907 -16.307 1.00 0.00 C ATOM 201 CD LYS A 77 -0.972 2.202 -17.243 1.00 0.00 C ATOM 202 CE LYS A 77 -0.918 1.333 -18.489 1.00 0.00 C ATOM 203 NZ LYS A 77 -0.348 2.067 -19.654 1.00 0.00 N ATOM 0 H LYS A 77 -2.552 2.353 -13.471 1.00 0.00 H new ATOM 0 HA LYS A 77 -0.358 0.530 -14.173 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.677 3.391 -15.032 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.918 2.859 -14.536 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.110 2.302 -16.733 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.316 0.829 -16.213 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.914 2.033 -16.721 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -0.951 3.253 -17.530 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.316 0.447 -18.288 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.922 0.987 -18.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -0.800 1.733 -20.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.522 3.086 -19.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 0.676 1.895 -19.706 1.00 0.00 H new ATOM 217 N PHE A 78 1.099 1.729 -12.279 1.00 0.00 N ATOM 218 CA PHE A 78 1.667 2.013 -10.966 1.00 0.00 C ATOM 219 C PHE A 78 3.029 2.690 -11.089 1.00 0.00 C ATOM 220 O PHE A 78 3.641 2.692 -12.158 1.00 0.00 O ATOM 221 CB PHE A 78 1.789 0.724 -10.146 1.00 0.00 C ATOM 222 CG PHE A 78 2.925 -0.166 -10.571 1.00 0.00 C ATOM 223 CD1 PHE A 78 4.189 -0.001 -10.030 1.00 0.00 C ATOM 224 CD2 PHE A 78 2.725 -1.170 -11.504 1.00 0.00 C ATOM 225 CE1 PHE A 78 5.233 -0.818 -10.412 1.00 0.00 C ATOM 226 CE2 PHE A 78 3.768 -1.991 -11.890 1.00 0.00 C ATOM 227 CZ PHE A 78 5.023 -1.816 -11.343 1.00 0.00 C ATOM 0 H PHE A 78 1.776 1.416 -12.975 1.00 0.00 H new ATOM 0 HA PHE A 78 0.993 2.698 -10.451 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.918 0.985 -9.096 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.856 0.167 -10.223 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.360 0.777 -9.300 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.745 -1.313 -11.934 1.00 0.00 H new ATOM 0 HE1 PHE A 78 6.214 -0.677 -9.983 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.601 -2.769 -12.620 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.838 -2.458 -11.642 1.00 0.00 H new ATOM 237 N TYR A 79 3.495 3.262 -9.985 1.00 0.00 N ATOM 238 CA TYR A 79 4.784 3.944 -9.959 1.00 0.00 C ATOM 239 C TYR A 79 5.738 3.254 -8.990 1.00 0.00 C ATOM 240 O TYR A 79 5.498 3.227 -7.782 1.00 0.00 O ATOM 241 CB TYR A 79 4.600 5.408 -9.557 1.00 0.00 C ATOM 242 CG TYR A 79 5.843 6.250 -9.736 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.960 6.054 -8.933 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.901 7.241 -10.707 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.097 6.822 -9.091 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.033 8.015 -10.871 1.00 0.00 C ATOM 247 CZ TYR A 79 8.129 7.802 -10.062 1.00 0.00 C ATOM 248 OH TYR A 79 9.259 8.570 -10.222 1.00 0.00 O ATOM 0 H TYR A 79 2.998 3.267 -9.094 1.00 0.00 H new ATOM 0 HA TYR A 79 5.214 3.902 -10.960 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.792 5.839 -10.148 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.289 5.452 -8.513 1.00 0.00 H new ATOM 0 HD1 TYR A 79 6.939 5.288 -8.172 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.046 7.409 -11.345 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.956 6.656 -8.458 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.060 8.783 -11.629 1.00 0.00 H new ATOM 0 HH TYR A 79 9.567 8.510 -11.150 1.00 0.00 H new ATOM 258 N ASP A 80 6.821 2.697 -9.523 1.00 0.00 N ATOM 259 CA ASP A 80 7.807 2.009 -8.698 1.00 0.00 C ATOM 260 C ASP A 80 8.801 3.005 -8.104 1.00 0.00 C ATOM 261 O ASP A 80 9.511 3.701 -8.830 1.00 0.00 O ATOM 262 CB ASP A 80 8.541 0.947 -9.521 1.00 0.00 C ATOM 263 CG ASP A 80 9.241 -0.080 -8.652 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.100 -0.007 -7.412 1.00 0.00 O ATOM 265 OD2 ASP A 80 9.928 -0.960 -9.211 1.00 0.00 O ATOM 0 H ASP A 80 7.037 2.709 -10.520 1.00 0.00 H new ATOM 0 HA ASP A 80 7.286 1.515 -7.878 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.829 0.441 -10.173 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.274 1.433 -10.165 1.00 0.00 H new ATOM 270 N HIS A 81 8.834 3.074 -6.776 1.00 0.00 N ATOM 271 CA HIS A 81 9.724 3.992 -6.070 1.00 0.00 C ATOM 272 C HIS A 81 11.195 3.669 -6.332 1.00 0.00 C ATOM 273 O HIS A 81 11.982 4.553 -6.668 1.00 0.00 O ATOM 274 CB HIS A 81 9.446 3.941 -4.565 1.00 0.00 C ATOM 275 CG HIS A 81 9.623 2.578 -3.968 1.00 0.00 C ATOM 276 ND1 HIS A 81 10.676 2.250 -3.141 1.00 0.00 N ATOM 277 CD2 HIS A 81 8.873 1.457 -4.083 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.566 0.984 -2.775 1.00 0.00 C ATOM 279 NE2 HIS A 81 9.481 0.482 -3.332 1.00 0.00 N ATOM 0 H HIS A 81 8.252 2.502 -6.164 1.00 0.00 H new ATOM 0 HA HIS A 81 9.527 4.996 -6.447 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.111 4.640 -4.057 1.00 0.00 H new ATOM 0 HB3 HIS A 81 8.426 4.280 -4.381 1.00 0.00 H new ATOM 0 HD2 HIS A 81 7.965 1.350 -4.658 1.00 0.00 H new ATOM 0 HE1 HIS A 81 11.249 0.452 -2.130 1.00 0.00 H new ATOM 0 HE2 HIS A 81 9.148 -0.476 -3.222 1.00 0.00 H new ATOM 288 N LEU A 82 11.563 2.403 -6.160 1.00 0.00 N ATOM 289 CA LEU A 82 12.944 1.972 -6.364 1.00 0.00 C ATOM 290 C LEU A 82 13.418 2.242 -7.791 1.00 0.00 C ATOM 291 O LEU A 82 14.620 2.269 -8.056 1.00 0.00 O ATOM 292 CB LEU A 82 13.087 0.484 -6.039 1.00 0.00 C ATOM 293 CG LEU A 82 12.068 -0.433 -6.724 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.743 -1.282 -7.790 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.370 -1.316 -5.700 1.00 0.00 C ATOM 0 H LEU A 82 10.926 1.657 -5.880 1.00 0.00 H new ATOM 0 HA LEU A 82 13.572 2.553 -5.689 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.089 0.161 -6.321 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.002 0.354 -4.960 1.00 0.00 H new ATOM 0 HG LEU A 82 11.317 0.191 -7.208 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.003 -1.926 -8.265 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.194 -0.633 -8.541 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.517 -1.896 -7.330 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.650 -1.960 -6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.109 -1.931 -5.186 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.850 -0.691 -4.974 1.00 0.00 H new ATOM 307 N LEU A 83 12.474 2.438 -8.707 1.00 0.00 N ATOM 308 CA LEU A 83 12.814 2.701 -10.104 1.00 0.00 C ATOM 309 C LEU A 83 12.684 4.182 -10.438 1.00 0.00 C ATOM 310 O LEU A 83 13.311 4.670 -11.379 1.00 0.00 O ATOM 311 CB LEU A 83 11.910 1.889 -11.031 1.00 0.00 C ATOM 312 CG LEU A 83 12.096 0.372 -10.958 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.243 -0.322 -12.009 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.563 0.006 -11.133 1.00 0.00 C ATOM 0 H LEU A 83 11.473 2.420 -8.510 1.00 0.00 H new ATOM 0 HA LEU A 83 13.852 2.403 -10.252 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.872 2.123 -10.796 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.085 2.211 -12.057 1.00 0.00 H new ATOM 0 HG LEU A 83 11.772 0.032 -9.974 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.389 -1.400 -11.942 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.193 -0.086 -11.839 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.536 0.022 -13.001 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.677 -1.077 -11.078 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.913 0.359 -12.103 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.151 0.473 -10.343 1.00 0.00 H new ATOM 326 N ARG A 84 11.860 4.890 -9.674 1.00 0.00 N ATOM 327 CA ARG A 84 11.641 6.314 -9.904 1.00 0.00 C ATOM 328 C ARG A 84 10.960 6.546 -11.252 1.00 0.00 C ATOM 329 O ARG A 84 10.960 7.662 -11.775 1.00 0.00 O ATOM 330 CB ARG A 84 12.967 7.079 -9.848 1.00 0.00 C ATOM 331 CG ARG A 84 13.256 7.700 -8.489 1.00 0.00 C ATOM 332 CD ARG A 84 14.560 7.182 -7.902 1.00 0.00 C ATOM 333 NE ARG A 84 14.582 7.282 -6.444 1.00 0.00 N ATOM 334 CZ ARG A 84 14.835 8.408 -5.782 1.00 0.00 C ATOM 335 NH1 ARG A 84 15.087 9.532 -6.442 1.00 0.00 N ATOM 336 NH2 ARG A 84 14.837 8.411 -4.456 1.00 0.00 N ATOM 0 H ARG A 84 11.333 4.503 -8.891 1.00 0.00 H new ATOM 0 HA ARG A 84 10.987 6.686 -9.115 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.779 6.400 -10.108 1.00 0.00 H new ATOM 0 HB3 ARG A 84 12.955 7.866 -10.602 1.00 0.00 H new ATOM 0 HG2 ARG A 84 13.306 8.784 -8.587 1.00 0.00 H new ATOM 0 HG3 ARG A 84 12.436 7.479 -7.806 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.702 6.142 -8.196 1.00 0.00 H new ATOM 0 HD3 ARG A 84 15.394 7.748 -8.317 1.00 0.00 H new ATOM 0 HE ARG A 84 14.392 6.439 -5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 84 15.087 9.535 -7.462 1.00 0.00 H new ATOM 0 HH12 ARG A 84 15.280 10.392 -5.929 1.00 0.00 H new ATOM 0 HH21 ARG A 84 14.645 7.550 -3.944 1.00 0.00 H new ATOM 0 HH22 ARG A 84 15.031 9.274 -3.948 1.00 0.00 H new ATOM 350 N ASP A 85 10.376 5.487 -11.811 1.00 0.00 N ATOM 351 CA ASP A 85 9.690 5.575 -13.094 1.00 0.00 C ATOM 352 C ASP A 85 8.266 5.043 -12.978 1.00 0.00 C ATOM 353 O ASP A 85 7.833 4.631 -11.902 1.00 0.00 O ATOM 354 CB ASP A 85 10.456 4.791 -14.162 1.00 0.00 C ATOM 355 CG ASP A 85 11.345 5.681 -15.007 1.00 0.00 C ATOM 356 OD1 ASP A 85 10.808 6.418 -15.861 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.579 5.641 -14.815 1.00 0.00 O ATOM 0 H ASP A 85 10.366 4.557 -11.392 1.00 0.00 H new ATOM 0 HA ASP A 85 9.648 6.624 -13.388 1.00 0.00 H new ATOM 0 HB2 ASP A 85 11.065 4.026 -13.680 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.746 4.273 -14.807 1.00 0.00 H new ATOM 362 N CYS A 86 7.542 5.048 -14.092 1.00 0.00 N ATOM 363 CA CYS A 86 6.168 4.558 -14.110 1.00 0.00 C ATOM 364 C CYS A 86 6.088 3.203 -14.800 1.00 0.00 C ATOM 365 O CYS A 86 6.299 3.094 -16.008 1.00 0.00 O ATOM 366 CB CYS A 86 5.244 5.559 -14.807 1.00 0.00 C ATOM 367 SG CYS A 86 5.919 6.270 -16.342 1.00 0.00 S ATOM 0 H CYS A 86 7.882 5.385 -14.992 1.00 0.00 H new ATOM 0 HA CYS A 86 5.839 4.443 -13.077 1.00 0.00 H new ATOM 0 HB2 CYS A 86 4.300 5.064 -15.035 1.00 0.00 H new ATOM 0 HB3 CYS A 86 5.019 6.370 -14.114 1.00 0.00 H new ATOM 372 N ILE A 87 5.786 2.170 -14.021 1.00 0.00 N ATOM 373 CA ILE A 87 5.681 0.816 -14.547 1.00 0.00 C ATOM 374 C ILE A 87 4.242 0.313 -14.489 1.00 0.00 C ATOM 375 O ILE A 87 3.488 0.664 -13.581 1.00 0.00 O ATOM 376 CB ILE A 87 6.585 -0.154 -13.761 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.996 0.417 -13.627 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.624 -1.514 -14.438 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.117 1.496 -12.574 1.00 0.00 C ATOM 0 H ILE A 87 5.609 2.246 -13.019 1.00 0.00 H new ATOM 0 HA ILE A 87 6.007 0.850 -15.587 1.00 0.00 H new ATOM 0 HB ILE A 87 6.167 -0.278 -12.762 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.685 -0.393 -13.386 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.307 0.824 -14.589 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.267 -2.185 -13.869 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.616 -1.927 -14.482 1.00 0.00 H new ATOM 0 HG23 ILE A 87 7.017 -1.406 -15.449 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.146 1.853 -12.536 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.454 2.324 -12.824 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.838 1.089 -11.602 1.00 0.00 H new ATOM 391 N SER A 88 3.865 -0.509 -15.463 1.00 0.00 N ATOM 392 CA SER A 88 2.515 -1.058 -15.519 1.00 0.00 C ATOM 393 C SER A 88 2.487 -2.486 -14.984 1.00 0.00 C ATOM 394 O SER A 88 3.528 -3.121 -14.826 1.00 0.00 O ATOM 395 CB SER A 88 1.988 -1.029 -16.955 1.00 0.00 C ATOM 396 OG SER A 88 2.443 0.124 -17.643 1.00 0.00 O ATOM 0 H SER A 88 4.475 -0.809 -16.224 1.00 0.00 H new ATOM 0 HA SER A 88 1.872 -0.440 -14.892 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.315 -1.924 -17.484 1.00 0.00 H new ATOM 0 HB3 SER A 88 0.898 -1.044 -16.946 1.00 0.00 H new ATOM 0 HG SER A 88 2.094 0.118 -18.559 1.00 0.00 H new ATOM 402 N CYS A 89 1.285 -2.986 -14.707 1.00 0.00 N ATOM 403 CA CYS A 89 1.121 -4.340 -14.191 1.00 0.00 C ATOM 404 C CYS A 89 0.861 -5.327 -15.325 1.00 0.00 C ATOM 405 O CYS A 89 1.469 -6.395 -15.384 1.00 0.00 O ATOM 406 CB CYS A 89 -0.033 -4.390 -13.187 1.00 0.00 C ATOM 407 SG CYS A 89 0.302 -3.529 -11.615 1.00 0.00 S ATOM 0 H CYS A 89 0.412 -2.473 -14.832 1.00 0.00 H new ATOM 0 HA CYS A 89 2.046 -4.624 -13.689 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -0.918 -3.951 -13.647 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.269 -5.433 -12.974 1.00 0.00 H new ATOM 412 N ALA A 90 -0.050 -4.961 -16.223 1.00 0.00 N ATOM 413 CA ALA A 90 -0.397 -5.813 -17.357 1.00 0.00 C ATOM 414 C ALA A 90 0.845 -6.234 -18.138 1.00 0.00 C ATOM 415 O ALA A 90 0.897 -7.329 -18.695 1.00 0.00 O ATOM 416 CB ALA A 90 -1.379 -5.096 -18.272 1.00 0.00 C ATOM 0 H ALA A 90 -0.562 -4.079 -16.187 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.868 -6.716 -16.967 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.630 -5.742 -19.114 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.285 -4.856 -17.716 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.926 -4.176 -18.643 1.00 0.00 H new ATOM 422 N SER A 91 1.842 -5.356 -18.175 1.00 0.00 N ATOM 423 CA SER A 91 3.081 -5.638 -18.890 1.00 0.00 C ATOM 424 C SER A 91 3.995 -6.560 -18.081 1.00 0.00 C ATOM 425 O SER A 91 5.052 -6.968 -18.560 1.00 0.00 O ATOM 426 CB SER A 91 3.813 -4.335 -19.214 1.00 0.00 C ATOM 427 OG SER A 91 3.041 -3.516 -20.074 1.00 0.00 O ATOM 0 H SER A 91 1.816 -4.444 -17.719 1.00 0.00 H new ATOM 0 HA SER A 91 2.821 -6.147 -19.818 1.00 0.00 H new ATOM 0 HB2 SER A 91 4.029 -3.797 -18.291 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.771 -4.559 -19.684 1.00 0.00 H new ATOM 0 HG SER A 91 3.531 -2.689 -20.264 1.00 0.00 H new ATOM 433 N ILE A 92 3.586 -6.885 -16.856 1.00 0.00 N ATOM 434 CA ILE A 92 4.380 -7.756 -15.999 1.00 0.00 C ATOM 435 C ILE A 92 3.511 -8.800 -15.301 1.00 0.00 C ATOM 436 O ILE A 92 3.902 -9.353 -14.274 1.00 0.00 O ATOM 437 CB ILE A 92 5.143 -6.951 -14.931 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.195 -5.985 -14.217 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.302 -6.196 -15.563 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.880 -5.122 -13.179 1.00 0.00 C ATOM 0 H ILE A 92 2.714 -6.559 -16.439 1.00 0.00 H new ATOM 0 HA ILE A 92 5.095 -8.261 -16.649 1.00 0.00 H new ATOM 0 HB ILE A 92 5.548 -7.645 -14.194 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.720 -5.341 -14.957 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.401 -6.557 -13.736 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.831 -5.632 -14.795 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.987 -6.904 -16.029 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.920 -5.510 -16.319 1.00 0.00 H new ATOM 0 HD11 ILE A 92 4.148 -4.462 -12.714 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.331 -5.758 -12.417 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.655 -4.523 -13.658 1.00 0.00 H new ATOM 452 N CYS A 93 2.334 -9.068 -15.861 1.00 0.00 N ATOM 453 CA CYS A 93 1.427 -10.050 -15.281 1.00 0.00 C ATOM 454 C CYS A 93 2.062 -11.435 -15.252 1.00 0.00 C ATOM 455 O CYS A 93 2.374 -12.010 -16.295 1.00 0.00 O ATOM 456 CB CYS A 93 0.103 -10.086 -16.049 1.00 0.00 C ATOM 457 SG CYS A 93 -1.168 -8.971 -15.369 1.00 0.00 S ATOM 0 H CYS A 93 1.989 -8.621 -16.711 1.00 0.00 H new ATOM 0 HA CYS A 93 1.224 -9.748 -14.253 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.289 -9.819 -17.089 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -0.281 -11.106 -16.046 1.00 0.00 H new ATOM 462 N GLY A 94 2.251 -11.961 -14.046 1.00 0.00 N ATOM 463 CA GLY A 94 2.851 -13.273 -13.892 1.00 0.00 C ATOM 464 C GLY A 94 4.134 -13.228 -13.084 1.00 0.00 C ATOM 465 O GLY A 94 4.435 -14.153 -12.330 1.00 0.00 O ATOM 0 H GLY A 94 1.999 -11.501 -13.171 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.140 -13.940 -13.404 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.059 -13.693 -14.876 1.00 0.00 H new ATOM 469 N GLN A 95 4.891 -12.147 -13.244 1.00 0.00 N ATOM 470 CA GLN A 95 6.148 -11.978 -12.524 1.00 0.00 C ATOM 471 C GLN A 95 6.319 -10.529 -12.075 1.00 0.00 C ATOM 472 O GLN A 95 7.286 -9.861 -12.440 1.00 0.00 O ATOM 473 CB GLN A 95 7.325 -12.399 -13.407 1.00 0.00 C ATOM 474 CG GLN A 95 7.367 -13.891 -13.690 1.00 0.00 C ATOM 475 CD GLN A 95 7.472 -14.203 -15.170 1.00 0.00 C ATOM 476 OE1 GLN A 95 6.634 -14.911 -15.728 1.00 0.00 O ATOM 477 NE2 GLN A 95 8.507 -13.675 -15.814 1.00 0.00 N ATOM 0 H GLN A 95 4.655 -11.374 -13.867 1.00 0.00 H new ATOM 0 HA GLN A 95 6.126 -12.614 -11.639 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.271 -11.859 -14.352 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.256 -12.103 -12.924 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.217 -14.332 -13.169 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.469 -14.359 -13.287 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.178 -13.094 -15.311 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.631 -13.851 -16.811 1.00 0.00 H new ATOM 486 N HIS A 96 5.364 -10.050 -11.285 1.00 0.00 N ATOM 487 CA HIS A 96 5.394 -8.680 -10.786 1.00 0.00 C ATOM 488 C HIS A 96 5.254 -8.648 -9.268 1.00 0.00 C ATOM 489 O HIS A 96 4.847 -9.633 -8.652 1.00 0.00 O ATOM 490 CB HIS A 96 4.265 -7.869 -11.421 1.00 0.00 C ATOM 491 CG HIS A 96 2.924 -8.515 -11.267 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.033 -8.660 -12.308 1.00 0.00 N ATOM 493 CD2 HIS A 96 2.331 -9.072 -10.184 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.950 -9.279 -11.873 1.00 0.00 C ATOM 495 NE2 HIS A 96 1.106 -9.540 -10.588 1.00 0.00 N ATOM 0 H HIS A 96 4.557 -10.592 -10.976 1.00 0.00 H new ATOM 0 HA HIS A 96 6.355 -8.242 -11.055 1.00 0.00 H new ATOM 0 HB2 HIS A 96 4.239 -6.877 -10.969 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.476 -7.731 -12.481 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.745 -9.136 -9.189 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.084 -9.529 -12.468 1.00 0.00 H new ATOM 0 HE2 HIS A 96 0.426 -10.013 -9.992 1.00 0.00 H new ATOM 504 N PRO A 97 5.589 -7.507 -8.641 1.00 0.00 N ATOM 505 CA PRO A 97 5.492 -7.350 -7.186 1.00 0.00 C ATOM 506 C PRO A 97 4.072 -7.577 -6.678 1.00 0.00 C ATOM 507 O PRO A 97 3.125 -7.642 -7.462 1.00 0.00 O ATOM 508 CB PRO A 97 5.918 -5.896 -6.946 1.00 0.00 C ATOM 509 CG PRO A 97 6.686 -5.509 -8.163 1.00 0.00 C ATOM 510 CD PRO A 97 6.082 -6.284 -9.298 1.00 0.00 C ATOM 0 HA PRO A 97 6.109 -8.077 -6.658 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.052 -5.250 -6.805 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.531 -5.808 -6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 97 6.617 -4.436 -8.343 1.00 0.00 H new ATOM 0 HG3 PRO A 97 7.744 -5.746 -8.048 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.275 -5.731 -9.779 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.818 -6.509 -10.069 1.00 0.00 H new ATOM 518 N LYS A 98 3.931 -7.698 -5.363 1.00 0.00 N ATOM 519 CA LYS A 98 2.625 -7.919 -4.750 1.00 0.00 C ATOM 520 C LYS A 98 1.657 -6.789 -5.095 1.00 0.00 C ATOM 521 O LYS A 98 0.443 -6.991 -5.136 1.00 0.00 O ATOM 522 CB LYS A 98 2.769 -8.036 -3.231 1.00 0.00 C ATOM 523 CG LYS A 98 3.671 -6.973 -2.622 1.00 0.00 C ATOM 524 CD LYS A 98 3.021 -6.315 -1.415 1.00 0.00 C ATOM 525 CE LYS A 98 2.033 -5.237 -1.831 1.00 0.00 C ATOM 526 NZ LYS A 98 2.579 -3.869 -1.615 1.00 0.00 N ATOM 0 H LYS A 98 4.705 -7.647 -4.700 1.00 0.00 H new ATOM 0 HA LYS A 98 2.219 -8.850 -5.146 1.00 0.00 H new ATOM 0 HB2 LYS A 98 1.782 -7.968 -2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 98 3.166 -9.021 -2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 98 4.618 -7.424 -2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 98 3.900 -6.215 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 98 2.507 -7.070 -0.820 1.00 0.00 H new ATOM 0 HD3 LYS A 98 3.791 -5.878 -0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.779 -5.364 -2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 98 1.109 -5.353 -1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 1.875 -3.163 -1.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 2.798 -3.738 -0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 3.446 -3.749 -2.176 1.00 0.00 H new ATOM 540 N GLN A 99 2.201 -5.598 -5.339 1.00 0.00 N ATOM 541 CA GLN A 99 1.383 -4.437 -5.675 1.00 0.00 C ATOM 542 C GLN A 99 0.560 -4.689 -6.937 1.00 0.00 C ATOM 543 O GLN A 99 -0.541 -4.159 -7.087 1.00 0.00 O ATOM 544 CB GLN A 99 2.265 -3.200 -5.865 1.00 0.00 C ATOM 545 CG GLN A 99 3.126 -3.246 -7.117 1.00 0.00 C ATOM 546 CD GLN A 99 4.388 -2.417 -6.991 1.00 0.00 C ATOM 547 OE1 GLN A 99 5.157 -2.665 -5.937 1.00 0.00 O flip ATOM 548 NE2 GLN A 99 4.671 -1.563 -7.831 1.00 0.00 N flip ATOM 0 H GLN A 99 3.204 -5.413 -5.310 1.00 0.00 H new ATOM 0 HA GLN A 99 0.696 -4.262 -4.847 1.00 0.00 H new ATOM 0 HB2 GLN A 99 1.630 -2.315 -5.905 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.912 -3.089 -4.995 1.00 0.00 H new ATOM 0 HG2 GLN A 99 3.396 -4.281 -7.329 1.00 0.00 H new ATOM 0 HG3 GLN A 99 2.544 -2.887 -7.966 1.00 0.00 H new ATOM 0 HE21 GLN A 99 4.052 -1.405 -8.626 1.00 0.00 H new ATOM 0 HE22 GLN A 99 5.525 -1.014 -7.732 1.00 0.00 H new ATOM 557 N CYS A 100 1.100 -5.501 -7.839 1.00 0.00 N ATOM 558 CA CYS A 100 0.415 -5.824 -9.087 1.00 0.00 C ATOM 559 C CYS A 100 -0.400 -7.107 -8.947 1.00 0.00 C ATOM 560 O CYS A 100 -0.649 -7.803 -9.931 1.00 0.00 O ATOM 561 CB CYS A 100 1.430 -5.980 -10.222 1.00 0.00 C ATOM 562 SG CYS A 100 2.001 -4.403 -10.930 1.00 0.00 S ATOM 0 H CYS A 100 2.010 -5.948 -7.730 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.265 -5.005 -9.320 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.293 -6.533 -9.850 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.984 -6.581 -11.014 1.00 0.00 H new ATOM 567 N ALA A 101 -0.809 -7.418 -7.721 1.00 0.00 N ATOM 568 CA ALA A 101 -1.587 -8.621 -7.462 1.00 0.00 C ATOM 569 C ALA A 101 -3.039 -8.453 -7.896 1.00 0.00 C ATOM 570 O ALA A 101 -3.686 -9.412 -8.318 1.00 0.00 O ATOM 571 CB ALA A 101 -1.516 -8.988 -5.988 1.00 0.00 C ATOM 0 H ALA A 101 -0.614 -6.854 -6.894 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.155 -9.430 -8.052 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.102 -9.889 -5.809 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.478 -9.168 -5.708 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.917 -8.170 -5.390 1.00 0.00 H new ATOM 577 N TYR A 102 -3.548 -7.233 -7.786 1.00 0.00 N ATOM 578 CA TYR A 102 -4.928 -6.947 -8.165 1.00 0.00 C ATOM 579 C TYR A 102 -5.156 -7.176 -9.657 1.00 0.00 C ATOM 580 O TYR A 102 -6.297 -7.260 -10.110 1.00 0.00 O ATOM 581 CB TYR A 102 -5.292 -5.507 -7.799 1.00 0.00 C ATOM 582 CG TYR A 102 -4.447 -4.471 -8.507 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.745 -4.071 -9.804 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.353 -3.890 -7.877 1.00 0.00 C ATOM 585 CE1 TYR A 102 -3.976 -3.124 -10.454 1.00 0.00 C ATOM 586 CE2 TYR A 102 -2.580 -2.941 -8.520 1.00 0.00 C ATOM 587 CZ TYR A 102 -2.896 -2.563 -9.808 1.00 0.00 C ATOM 588 OH TYR A 102 -2.128 -1.619 -10.451 1.00 0.00 O ATOM 0 H TYR A 102 -3.029 -6.427 -7.439 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.571 -7.633 -7.614 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.341 -5.334 -8.039 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.186 -5.376 -6.722 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.592 -4.507 -10.313 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.103 -4.185 -6.869 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.220 -2.825 -11.463 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -1.733 -2.498 -8.016 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.340 -2.050 -10.842 1.00 0.00 H new ATOM 598 N PHE A 103 -4.071 -7.268 -10.421 1.00 0.00 N ATOM 599 CA PHE A 103 -4.174 -7.479 -11.859 1.00 0.00 C ATOM 600 C PHE A 103 -4.070 -8.963 -12.202 1.00 0.00 C ATOM 601 O PHE A 103 -5.001 -9.547 -12.756 1.00 0.00 O ATOM 602 CB PHE A 103 -3.084 -6.691 -12.587 1.00 0.00 C ATOM 603 CG PHE A 103 -3.496 -6.226 -13.953 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.094 -7.098 -14.847 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.291 -4.911 -14.340 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.478 -6.670 -16.103 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.674 -4.477 -15.594 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.267 -5.357 -16.477 1.00 0.00 C ATOM 0 H PHE A 103 -3.116 -7.200 -10.069 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.150 -7.121 -12.187 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.808 -5.825 -11.985 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.194 -7.314 -12.676 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.262 -8.125 -14.559 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -2.827 -4.218 -13.654 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.942 -7.361 -16.791 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.510 -3.450 -15.884 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.565 -5.020 -17.459 1.00 0.00 H new ATOM 618 N CYS A 104 -2.937 -9.570 -11.865 1.00 0.00 N ATOM 619 CA CYS A 104 -2.718 -10.988 -12.134 1.00 0.00 C ATOM 620 C CYS A 104 -1.904 -11.636 -11.019 1.00 0.00 C ATOM 621 O CYS A 104 -0.674 -11.582 -11.027 1.00 0.00 O ATOM 622 CB CYS A 104 -1.991 -11.182 -13.467 1.00 0.00 C ATOM 623 SG CYS A 104 -2.678 -10.230 -14.860 1.00 0.00 S ATOM 0 H CYS A 104 -2.156 -9.103 -11.405 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.696 -11.466 -12.185 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.945 -10.905 -13.337 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -2.011 -12.241 -13.724 1.00 0.00 H new ATOM 628 N GLU A 105 -2.591 -12.251 -10.060 1.00 0.00 N ATOM 629 CA GLU A 105 -1.914 -12.906 -8.947 1.00 0.00 C ATOM 630 C GLU A 105 -2.721 -14.086 -8.417 1.00 0.00 C ATOM 631 O GLU A 105 -3.725 -14.484 -9.007 1.00 0.00 O ATOM 632 CB GLU A 105 -1.647 -11.911 -7.819 1.00 0.00 C ATOM 633 CG GLU A 105 -0.170 -11.626 -7.602 1.00 0.00 C ATOM 634 CD GLU A 105 0.548 -12.765 -6.906 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.692 -13.842 -7.521 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.968 -12.580 -5.744 1.00 0.00 O ATOM 0 H GLU A 105 -3.609 -12.309 -10.032 1.00 0.00 H new ATOM 0 HA GLU A 105 -0.963 -13.285 -9.322 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -2.161 -10.976 -8.040 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.074 -12.298 -6.894 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.305 -11.437 -8.565 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -0.062 -10.718 -7.009 1.00 0.00 H new ATOM 643 N ASN A 106 -2.257 -14.641 -7.298 1.00 0.00 N ATOM 644 CA ASN A 106 -2.909 -15.787 -6.656 1.00 0.00 C ATOM 645 C ASN A 106 -4.431 -15.675 -6.721 1.00 0.00 C ATOM 646 O ASN A 106 -5.092 -16.466 -7.394 1.00 0.00 O ATOM 647 CB ASN A 106 -2.464 -15.906 -5.192 1.00 0.00 C ATOM 648 CG ASN A 106 -0.991 -15.593 -4.992 1.00 0.00 C ATOM 649 OD1 ASN A 106 -0.690 -14.332 -4.700 1.00 0.00 O flip ATOM 650 ND2 ASN A 106 -0.137 -16.472 -5.101 1.00 0.00 N flip ATOM 0 H ASN A 106 -1.423 -14.313 -6.811 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.608 -16.682 -7.201 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -3.060 -15.228 -4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.666 -16.917 -4.837 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -0.414 -17.427 -5.327 1.00 0.00 H new ATOM 0 HD22 ASN A 106 0.848 -16.245 -4.966 1.00 0.00 H new ATOM 657 N LYS A 107 -4.980 -14.690 -6.018 1.00 0.00 N ATOM 658 CA LYS A 107 -6.423 -14.480 -5.998 1.00 0.00 C ATOM 659 C LYS A 107 -6.838 -13.443 -7.037 1.00 0.00 C ATOM 660 O LYS A 107 -7.508 -12.460 -6.718 1.00 0.00 O ATOM 661 CB LYS A 107 -6.877 -14.037 -4.605 1.00 0.00 C ATOM 662 CG LYS A 107 -6.279 -12.710 -4.164 1.00 0.00 C ATOM 663 CD LYS A 107 -7.293 -11.865 -3.412 1.00 0.00 C ATOM 664 CE LYS A 107 -6.989 -10.381 -3.543 1.00 0.00 C ATOM 665 NZ LYS A 107 -5.954 -9.937 -2.568 1.00 0.00 N ATOM 0 H LYS A 107 -4.449 -14.026 -5.455 1.00 0.00 H new ATOM 0 HA LYS A 107 -6.905 -15.426 -6.245 1.00 0.00 H new ATOM 0 HB2 LYS A 107 -7.964 -13.958 -4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 107 -6.606 -14.806 -3.882 1.00 0.00 H new ATOM 0 HG2 LYS A 107 -5.413 -12.893 -3.528 1.00 0.00 H new ATOM 0 HG3 LYS A 107 -5.923 -12.162 -5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 107 -8.293 -12.068 -3.796 1.00 0.00 H new ATOM 0 HD3 LYS A 107 -7.293 -12.146 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 107 -6.648 -10.169 -4.556 1.00 0.00 H new ATOM 0 HE3 LYS A 107 -7.903 -9.808 -3.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 -5.776 -8.920 -2.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 -6.289 -10.116 -1.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 -5.073 -10.465 -2.732 1.00 0.00 H new ATOM 679 N LEU A 108 -6.436 -13.668 -8.285 1.00 0.00 N ATOM 680 CA LEU A 108 -6.770 -12.753 -9.370 1.00 0.00 C ATOM 681 C LEU A 108 -6.338 -13.323 -10.718 1.00 0.00 C ATOM 682 O LEU A 108 -5.146 -13.445 -10.999 1.00 0.00 O ATOM 683 CB LEU A 108 -6.109 -11.391 -9.139 1.00 0.00 C ATOM 684 CG LEU A 108 -7.042 -10.189 -9.287 1.00 0.00 C ATOM 685 CD1 LEU A 108 -7.688 -10.179 -10.664 1.00 0.00 C ATOM 686 CD2 LEU A 108 -8.104 -10.202 -8.198 1.00 0.00 C ATOM 0 H LEU A 108 -5.880 -14.475 -8.569 1.00 0.00 H new ATOM 0 HA LEU A 108 -7.852 -12.625 -9.383 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -5.679 -11.377 -8.138 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -5.283 -11.280 -9.842 1.00 0.00 H new ATOM 0 HG LEU A 108 -6.451 -9.280 -9.180 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -8.348 -9.316 -10.750 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -6.914 -10.121 -11.429 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -8.266 -11.093 -10.802 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -8.759 -9.339 -8.319 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -8.691 -11.117 -8.273 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -7.623 -10.159 -7.221 1.00 0.00 H new ATOM 698 N ARG A 109 -7.317 -13.671 -11.545 1.00 0.00 N ATOM 699 CA ARG A 109 -7.044 -14.228 -12.864 1.00 0.00 C ATOM 700 C ARG A 109 -6.443 -13.173 -13.787 1.00 0.00 C ATOM 701 O ARG A 109 -5.254 -13.308 -14.145 1.00 0.00 O ATOM 702 CB ARG A 109 -8.328 -14.791 -13.478 1.00 0.00 C ATOM 703 CG ARG A 109 -8.134 -16.128 -14.175 1.00 0.00 C ATOM 704 CD ARG A 109 -7.154 -16.017 -15.331 1.00 0.00 C ATOM 705 NE ARG A 109 -5.820 -16.488 -14.965 1.00 0.00 N ATOM 706 CZ ARG A 109 -5.540 -17.752 -14.654 1.00 0.00 C ATOM 707 NH1 ARG A 109 -6.496 -18.672 -14.660 1.00 0.00 N ATOM 708 NH2 ARG A 109 -4.299 -18.096 -14.336 1.00 0.00 N ATOM 709 OXT ARG A 109 -7.167 -12.219 -14.144 1.00 0.00 O ATOM 0 H ARG A 109 -8.308 -13.577 -11.325 1.00 0.00 H new ATOM 0 HA ARG A 109 -6.321 -15.035 -12.748 1.00 0.00 H new ATOM 0 HB2 ARG A 109 -9.076 -14.905 -12.694 1.00 0.00 H new ATOM 0 HB3 ARG A 109 -8.724 -14.071 -14.194 1.00 0.00 H new ATOM 0 HG2 ARG A 109 -7.770 -16.864 -13.458 1.00 0.00 H new ATOM 0 HG3 ARG A 109 -9.094 -16.490 -14.544 1.00 0.00 H new ATOM 0 HD2 ARG A 109 -7.524 -16.597 -16.177 1.00 0.00 H new ATOM 0 HD3 ARG A 109 -7.095 -14.979 -15.658 1.00 0.00 H new ATOM 0 HE ARG A 109 -5.059 -15.809 -14.947 1.00 0.00 H new ATOM 0 HH11 ARG A 109 -7.452 -18.413 -14.904 1.00 0.00 H new ATOM 0 HH12 ARG A 109 -6.275 -19.639 -14.421 1.00 0.00 H new ATOM 0 HH21 ARG A 109 -3.560 -17.393 -14.330 1.00 0.00 H new ATOM 0 HH22 ARG A 109 -4.083 -19.064 -14.098 1.00 0.00 H new TER 723 ARG A 109