USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 467 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 117 ASN : amide:sc= -1.26! K(o=-2.3!,f=2.2) USER MOD Set 1.2: A 121 SER OG : rot -120:sc= -1.06! USER MOD Set 2.1: A 67 CYS SG : rot 96:sc= 0.986 USER MOD Set 2.2: A 76 CYS SG : rot -170:sc= 0.203 USER MOD Set 2.3: A 112 CYS SG : rot -78:sc= 0.563 USER MOD Set 2.4: A 115 HIS : no HE2:sc= -1.08 K(o=0.67,f=-4!) USER MOD Single : A 65 GLN : amide:sc= -0.27 K(o=-0.27,f=-1.9!) USER MOD Single : A 68 CYS SG : rot 40:sc= -1.4 USER MOD Single : A 82 ASN : amide:sc= -0.0018 X(o=-0.0018,f=0.18) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -119:sc=-0.00112 (180deg=-0.0863) USER MOD Single : A 90 GLN : amide:sc= -0.0402 K(o=-0.04,f=-2.6!) USER MOD Single : A 91 LYS NZ :NH3+ -156:sc= -0.44 (180deg=-1.53!) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.834 K(o=-0.83,f=-1.6!) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.128) USER MOD Single : A 99 LYS NZ :NH3+ -167:sc= -1.5 (180deg=-2.09) USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 SER OG : rot -111:sc= 1.24 USER MOD Single : A 108 HIS : no HD1:sc= -0.526 X(o=-0.53,f=-0.43) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 116 LYS NZ :NH3+ 160:sc= -0.376 (180deg=-1.05) USER MOD Single : A 120 GLN : amide:sc= -0.833 K(o=-0.83,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.431 -5.326 7.690 1.00 0.00 N ATOM 46 CA GLN A 65 -11.226 -5.479 6.254 1.00 0.00 C ATOM 47 C GLN A 65 -9.830 -5.996 5.929 1.00 0.00 C ATOM 48 O GLN A 65 -8.956 -6.055 6.794 1.00 0.00 O ATOM 49 CB GLN A 65 -11.466 -4.142 5.555 1.00 0.00 C ATOM 50 CG GLN A 65 -12.730 -3.444 6.030 1.00 0.00 C ATOM 51 CD GLN A 65 -12.478 -2.017 6.470 1.00 0.00 C ATOM 52 OE1 GLN A 65 -11.354 -1.652 6.815 1.00 0.00 O ATOM 53 NE2 GLN A 65 -13.529 -1.206 6.479 1.00 0.00 N ATOM 0 HA GLN A 65 -11.940 -6.219 5.892 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.610 -3.489 5.727 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.530 -4.307 4.479 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.466 -3.448 5.226 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -13.161 -4.005 6.859 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -14.442 -1.552 6.185 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -13.423 -0.237 6.780 1.00 0.00 H new ATOM 62 N LEU A 66 -9.633 -6.371 4.668 1.00 0.00 N ATOM 63 CA LEU A 66 -8.351 -6.888 4.210 1.00 0.00 C ATOM 64 C LEU A 66 -7.733 -5.959 3.169 1.00 0.00 C ATOM 65 O LEU A 66 -8.444 -5.310 2.402 1.00 0.00 O ATOM 66 CB LEU A 66 -8.528 -8.285 3.611 1.00 0.00 C ATOM 67 CG LEU A 66 -9.385 -9.244 4.440 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.534 -10.577 3.723 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.781 -9.443 5.822 1.00 0.00 C ATOM 0 H LEU A 66 -10.350 -6.325 3.944 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.682 -6.946 5.069 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.976 -8.185 2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.543 -8.731 3.472 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.375 -8.805 4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.146 -11.248 4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.013 -10.419 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.550 -11.021 3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.405 -10.128 6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.779 -9.860 5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.726 -8.484 6.337 1.00 0.00 H new ATOM 81 N CYS A 67 -6.407 -5.904 3.148 1.00 0.00 N ATOM 82 CA CYS A 67 -5.679 -5.062 2.201 1.00 0.00 C ATOM 83 C CYS A 67 -6.217 -5.247 0.780 1.00 0.00 C ATOM 84 O CYS A 67 -6.602 -6.351 0.394 1.00 0.00 O ATOM 85 CB CYS A 67 -4.190 -5.407 2.253 1.00 0.00 C ATOM 86 SG CYS A 67 -3.176 -4.527 1.046 1.00 0.00 S ATOM 0 H CYS A 67 -5.808 -6.436 3.780 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.819 -4.018 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.814 -5.189 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.072 -6.479 2.095 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.650 -3.477 1.604 1.00 0.00 H new ATOM 91 N CYS A 68 -6.243 -4.162 0.004 1.00 0.00 N ATOM 92 CA CYS A 68 -6.747 -4.217 -1.369 1.00 0.00 C ATOM 93 C CYS A 68 -5.608 -4.195 -2.386 1.00 0.00 C ATOM 94 O CYS A 68 -5.756 -3.666 -3.487 1.00 0.00 O ATOM 95 CB CYS A 68 -7.705 -3.056 -1.641 1.00 0.00 C ATOM 96 SG CYS A 68 -6.909 -1.435 -1.706 1.00 0.00 S ATOM 0 H CYS A 68 -5.923 -3.240 0.301 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.285 -5.158 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.215 -3.235 -2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.470 -3.042 -0.864 1.00 0.00 H new ATOM 0 HG CYS A 68 -5.771 -1.535 -2.326 1.00 0.00 H new ATOM 102 N LEU A 69 -4.476 -4.775 -2.012 1.00 0.00 N ATOM 103 CA LEU A 69 -3.321 -4.846 -2.894 1.00 0.00 C ATOM 104 C LEU A 69 -2.965 -6.302 -3.150 1.00 0.00 C ATOM 105 O LEU A 69 -3.333 -7.181 -2.371 1.00 0.00 O ATOM 106 CB LEU A 69 -2.119 -4.117 -2.291 1.00 0.00 C ATOM 107 CG LEU A 69 -2.376 -2.668 -1.881 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.109 -2.043 -1.318 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.891 -1.860 -3.064 1.00 0.00 C ATOM 0 H LEU A 69 -4.333 -5.205 -1.098 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.577 -4.358 -3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.780 -4.671 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.304 -4.134 -3.014 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.140 -2.660 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.309 -1.011 -1.031 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.783 -2.606 -0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.326 -2.063 -2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.068 -0.831 -2.752 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.151 -1.874 -3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.823 -2.296 -3.424 1.00 0.00 H new ATOM 121 N ARG A 70 -2.249 -6.557 -4.235 1.00 0.00 N ATOM 122 CA ARG A 70 -1.866 -7.917 -4.575 1.00 0.00 C ATOM 123 C ARG A 70 -0.360 -8.036 -4.764 1.00 0.00 C ATOM 124 O ARG A 70 0.246 -7.253 -5.494 1.00 0.00 O ATOM 125 CB ARG A 70 -2.580 -8.362 -5.851 1.00 0.00 C ATOM 126 CG ARG A 70 -4.010 -7.864 -5.952 1.00 0.00 C ATOM 127 CD ARG A 70 -4.714 -8.444 -7.167 1.00 0.00 C ATOM 128 NE ARG A 70 -4.717 -9.904 -7.145 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.198 -10.654 -8.131 1.00 0.00 C ATOM 130 NH1 ARG A 70 -5.714 -10.084 -9.210 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.163 -11.976 -8.036 1.00 0.00 N ATOM 0 H ARG A 70 -1.924 -5.846 -4.890 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.161 -8.563 -3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.018 -8.006 -6.715 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.579 -9.451 -5.897 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.556 -8.136 -5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.015 -6.776 -6.012 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.740 -8.079 -7.201 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.221 -8.095 -8.074 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.328 -10.374 -6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.743 -9.067 -9.285 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -6.082 -10.662 -9.965 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.767 -12.417 -7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.532 -12.552 -8.793 1.00 0.00 H new ATOM 145 N GLU A 71 0.241 -9.015 -4.099 1.00 0.00 N ATOM 146 CA GLU A 71 1.674 -9.242 -4.221 1.00 0.00 C ATOM 147 C GLU A 71 1.930 -10.443 -5.122 1.00 0.00 C ATOM 148 O GLU A 71 1.809 -11.592 -4.695 1.00 0.00 O ATOM 149 CB GLU A 71 2.311 -9.457 -2.847 1.00 0.00 C ATOM 150 CG GLU A 71 3.829 -9.516 -2.891 1.00 0.00 C ATOM 151 CD GLU A 71 4.454 -9.533 -1.510 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.964 -10.287 -0.646 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.438 -8.794 -1.295 1.00 0.00 O ATOM 0 H GLU A 71 -0.239 -9.661 -3.473 1.00 0.00 H new ATOM 0 HA GLU A 71 2.131 -8.359 -4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.005 -8.650 -2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.930 -10.384 -2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.138 -10.408 -3.436 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.206 -8.657 -3.445 1.00 0.00 H new ATOM 160 N ASP A 72 2.271 -10.164 -6.377 1.00 0.00 N ATOM 161 CA ASP A 72 2.525 -11.212 -7.357 1.00 0.00 C ATOM 162 C ASP A 72 1.250 -12.001 -7.645 1.00 0.00 C ATOM 163 O ASP A 72 1.304 -13.147 -8.094 1.00 0.00 O ATOM 164 CB ASP A 72 3.631 -12.152 -6.872 1.00 0.00 C ATOM 165 CG ASP A 72 4.974 -11.456 -6.774 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.206 -10.753 -5.768 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.794 -11.611 -7.704 1.00 0.00 O ATOM 0 H ASP A 72 2.378 -9.216 -6.739 1.00 0.00 H new ATOM 0 HA ASP A 72 2.856 -10.737 -8.281 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.361 -12.555 -5.896 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.711 -12.998 -7.555 1.00 0.00 H new ATOM 172 N GLY A 73 0.101 -11.377 -7.388 1.00 0.00 N ATOM 173 CA GLY A 73 -1.171 -12.033 -7.633 1.00 0.00 C ATOM 174 C GLY A 73 -1.911 -12.391 -6.356 1.00 0.00 C ATOM 175 O GLY A 73 -3.126 -12.588 -6.375 1.00 0.00 O ATOM 0 H GLY A 73 0.030 -10.430 -7.015 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.799 -11.380 -8.239 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -1.000 -12.940 -8.213 1.00 0.00 H new ATOM 179 N GLU A 74 -1.182 -12.474 -5.246 1.00 0.00 N ATOM 180 CA GLU A 74 -1.786 -12.825 -3.962 1.00 0.00 C ATOM 181 C GLU A 74 -2.428 -11.604 -3.307 1.00 0.00 C ATOM 182 O GLU A 74 -1.781 -10.573 -3.133 1.00 0.00 O ATOM 183 CB GLU A 74 -0.733 -13.424 -3.029 1.00 0.00 C ATOM 184 CG GLU A 74 -1.299 -14.441 -2.053 1.00 0.00 C ATOM 185 CD GLU A 74 -2.580 -13.966 -1.396 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.495 -13.302 -0.343 1.00 0.00 O ATOM 187 OE2 GLU A 74 -3.668 -14.257 -1.938 1.00 0.00 O ATOM 0 H GLU A 74 -0.177 -12.304 -5.209 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.565 -13.565 -4.146 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.044 -13.900 -3.628 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.256 -12.620 -2.468 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -1.490 -15.377 -2.578 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -0.557 -14.653 -1.283 1.00 0.00 H new ATOM 194 N ARG A 75 -3.698 -11.736 -2.921 1.00 0.00 N ATOM 195 CA ARG A 75 -4.428 -10.629 -2.304 1.00 0.00 C ATOM 196 C ARG A 75 -3.979 -10.379 -0.864 1.00 0.00 C ATOM 197 O ARG A 75 -4.792 -10.421 0.055 1.00 0.00 O ATOM 198 CB ARG A 75 -5.930 -10.927 -2.322 1.00 0.00 C ATOM 199 CG ARG A 75 -6.487 -11.204 -3.709 1.00 0.00 C ATOM 200 CD ARG A 75 -6.888 -9.918 -4.415 1.00 0.00 C ATOM 201 NE ARG A 75 -7.929 -9.199 -3.686 1.00 0.00 N ATOM 202 CZ ARG A 75 -9.232 -9.441 -3.815 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.659 -10.391 -4.637 1.00 0.00 N ATOM 204 NH2 ARG A 75 -10.111 -8.735 -3.117 1.00 0.00 N ATOM 0 H ARG A 75 -4.240 -12.594 -3.024 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.214 -9.731 -2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.127 -11.788 -1.683 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.463 -10.081 -1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.740 -11.729 -4.304 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.352 -11.862 -3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.014 -9.277 -4.526 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.242 -10.150 -5.419 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.640 -8.466 -3.038 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.988 -10.940 -5.174 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.658 -10.572 -4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.789 -8.006 -2.481 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.109 -8.921 -3.217 1.00 0.00 H new ATOM 218 N CYS A 76 -2.696 -10.066 -0.701 1.00 0.00 N ATOM 219 CA CYS A 76 -2.103 -9.774 0.608 1.00 0.00 C ATOM 220 C CYS A 76 -2.479 -10.799 1.692 1.00 0.00 C ATOM 221 O CYS A 76 -1.678 -11.672 2.029 1.00 0.00 O ATOM 222 CB CYS A 76 -2.483 -8.357 1.047 1.00 0.00 C ATOM 223 SG CYS A 76 -1.267 -7.570 2.126 1.00 0.00 S ATOM 0 H CYS A 76 -2.033 -10.007 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.022 -9.846 0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.621 -7.738 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.442 -8.393 1.563 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.760 -6.466 2.603 1.00 0.00 H new ATOM 228 N GLY A 77 -3.687 -10.692 2.243 1.00 0.00 N ATOM 229 CA GLY A 77 -4.109 -11.606 3.288 1.00 0.00 C ATOM 230 C GLY A 77 -4.011 -10.994 4.677 1.00 0.00 C ATOM 231 O GLY A 77 -4.368 -11.632 5.668 1.00 0.00 O ATOM 0 H GLY A 77 -4.379 -9.989 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.138 -11.913 3.103 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -3.495 -12.506 3.248 1.00 0.00 H new ATOM 235 N ARG A 78 -3.524 -9.755 4.752 1.00 0.00 N ATOM 236 CA ARG A 78 -3.387 -9.063 6.027 1.00 0.00 C ATOM 237 C ARG A 78 -4.476 -8.002 6.185 1.00 0.00 C ATOM 238 O ARG A 78 -4.907 -7.394 5.206 1.00 0.00 O ATOM 239 CB ARG A 78 -2.007 -8.412 6.132 1.00 0.00 C ATOM 240 CG ARG A 78 -1.802 -7.647 7.425 1.00 0.00 C ATOM 241 CD ARG A 78 -0.723 -6.588 7.285 1.00 0.00 C ATOM 242 NE ARG A 78 -0.826 -5.580 8.340 1.00 0.00 N ATOM 243 CZ ARG A 78 -0.145 -5.614 9.485 1.00 0.00 C ATOM 244 NH1 ARG A 78 0.720 -6.590 9.736 1.00 0.00 N ATOM 245 NH2 ARG A 78 -0.343 -4.670 10.394 1.00 0.00 N ATOM 0 H ARG A 78 -3.219 -9.213 3.944 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.496 -9.796 6.826 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.242 -9.184 6.049 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.868 -7.733 5.290 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.739 -7.175 7.721 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.530 -8.342 8.220 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.259 -7.059 7.324 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.807 -6.107 6.310 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.463 -4.798 8.189 1.00 0.00 H new ATOM 0 HH11 ARG A 78 0.871 -7.327 9.048 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.234 -6.602 10.617 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -1.014 -3.923 10.215 1.00 0.00 H new ATOM 0 HH22 ARG A 78 0.175 -4.691 11.272 1.00 0.00 H new ATOM 259 N ALA A 79 -4.911 -7.785 7.421 1.00 0.00 N ATOM 260 CA ALA A 79 -5.954 -6.805 7.708 1.00 0.00 C ATOM 261 C ALA A 79 -5.563 -5.409 7.232 1.00 0.00 C ATOM 262 O ALA A 79 -4.396 -5.142 6.952 1.00 0.00 O ATOM 263 CB ALA A 79 -6.257 -6.783 9.199 1.00 0.00 C ATOM 0 H ALA A 79 -4.557 -8.275 8.243 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.849 -7.104 7.162 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.036 -6.048 9.401 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.597 -7.769 9.516 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.355 -6.516 9.750 1.00 0.00 H new ATOM 269 N ALA A 80 -6.554 -4.524 7.142 1.00 0.00 N ATOM 270 CA ALA A 80 -6.319 -3.148 6.717 1.00 0.00 C ATOM 271 C ALA A 80 -5.915 -2.289 7.910 1.00 0.00 C ATOM 272 O ALA A 80 -6.314 -2.563 9.042 1.00 0.00 O ATOM 273 CB ALA A 80 -7.560 -2.580 6.043 1.00 0.00 C ATOM 0 H ALA A 80 -7.528 -4.737 7.358 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.504 -3.141 5.994 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.368 -1.553 5.732 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.808 -3.183 5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.395 -2.597 6.744 1.00 0.00 H new ATOM 279 N GLY A 81 -5.131 -1.245 7.655 1.00 0.00 N ATOM 280 CA GLY A 81 -4.674 -0.388 8.733 1.00 0.00 C ATOM 281 C GLY A 81 -5.304 0.993 8.734 1.00 0.00 C ATOM 282 O GLY A 81 -6.513 1.139 8.549 1.00 0.00 O ATOM 0 H GLY A 81 -4.806 -0.979 6.726 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -4.887 -0.874 9.685 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.591 -0.282 8.665 1.00 0.00 H new ATOM 286 N ASN A 82 -4.467 2.007 8.940 1.00 0.00 N ATOM 287 CA ASN A 82 -4.925 3.392 9.001 1.00 0.00 C ATOM 288 C ASN A 82 -4.539 4.185 7.749 1.00 0.00 C ATOM 289 O ASN A 82 -4.902 5.353 7.618 1.00 0.00 O ATOM 290 CB ASN A 82 -4.323 4.068 10.233 1.00 0.00 C ATOM 291 CG ASN A 82 -5.197 5.179 10.778 1.00 0.00 C ATOM 292 OD1 ASN A 82 -5.247 6.277 10.222 1.00 0.00 O ATOM 293 ND2 ASN A 82 -5.882 4.902 11.881 1.00 0.00 N ATOM 0 H ASN A 82 -3.461 1.894 9.068 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.013 3.379 9.062 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.165 3.321 11.011 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.344 4.474 9.977 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.480 5.613 12.302 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.810 3.978 12.308 1.00 0.00 H new ATOM 300 N ALA A 83 -3.803 3.558 6.835 1.00 0.00 N ATOM 301 CA ALA A 83 -3.374 4.236 5.617 1.00 0.00 C ATOM 302 C ALA A 83 -4.416 4.123 4.511 1.00 0.00 C ATOM 303 O ALA A 83 -5.353 3.330 4.601 1.00 0.00 O ATOM 304 CB ALA A 83 -2.042 3.674 5.145 1.00 0.00 C ATOM 0 H ALA A 83 -3.494 2.589 6.914 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.255 5.294 5.851 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.732 4.188 4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.290 3.822 5.920 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.148 2.608 4.942 1.00 0.00 H new ATOM 310 N SER A 84 -4.241 4.926 3.466 1.00 0.00 N ATOM 311 CA SER A 84 -5.154 4.916 2.331 1.00 0.00 C ATOM 312 C SER A 84 -4.374 4.875 1.024 1.00 0.00 C ATOM 313 O SER A 84 -3.218 5.296 0.966 1.00 0.00 O ATOM 314 CB SER A 84 -6.059 6.151 2.353 1.00 0.00 C ATOM 315 OG SER A 84 -5.490 7.218 1.610 1.00 0.00 O ATOM 0 H SER A 84 -3.473 5.593 3.383 1.00 0.00 H new ATOM 0 HA SER A 84 -5.776 4.024 2.405 1.00 0.00 H new ATOM 0 HB2 SER A 84 -7.035 5.897 1.940 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.221 6.468 3.383 1.00 0.00 H new ATOM 0 HG SER A 84 -6.089 7.993 1.639 1.00 0.00 H new ATOM 321 N PHE A 85 -5.008 4.364 -0.022 1.00 0.00 N ATOM 322 CA PHE A 85 -4.375 4.289 -1.329 1.00 0.00 C ATOM 323 C PHE A 85 -4.555 5.608 -2.068 1.00 0.00 C ATOM 324 O PHE A 85 -5.572 6.283 -1.906 1.00 0.00 O ATOM 325 CB PHE A 85 -4.967 3.141 -2.143 1.00 0.00 C ATOM 326 CG PHE A 85 -4.319 2.950 -3.485 1.00 0.00 C ATOM 327 CD1 PHE A 85 -3.024 2.465 -3.584 1.00 0.00 C ATOM 328 CD2 PHE A 85 -5.014 3.240 -4.647 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.435 2.273 -4.820 1.00 0.00 C ATOM 330 CE2 PHE A 85 -4.429 3.054 -5.884 1.00 0.00 C ATOM 331 CZ PHE A 85 -3.141 2.568 -5.971 1.00 0.00 C ATOM 0 H PHE A 85 -5.959 3.996 0.010 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.310 4.101 -1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.875 2.218 -1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.032 3.322 -2.287 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.470 2.235 -2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -6.025 3.616 -4.585 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.426 1.894 -4.886 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.980 3.289 -6.783 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.684 2.418 -6.938 1.00 0.00 H new ATOM 341 N SER A 86 -3.568 5.978 -2.874 1.00 0.00 N ATOM 342 CA SER A 86 -3.628 7.228 -3.617 1.00 0.00 C ATOM 343 C SER A 86 -2.766 7.164 -4.873 1.00 0.00 C ATOM 344 O SER A 86 -2.380 6.085 -5.322 1.00 0.00 O ATOM 345 CB SER A 86 -3.164 8.381 -2.724 1.00 0.00 C ATOM 346 OG SER A 86 -1.781 8.270 -2.433 1.00 0.00 O ATOM 0 H SER A 86 -2.720 5.432 -3.029 1.00 0.00 H new ATOM 0 HA SER A 86 -4.660 7.395 -3.924 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.360 9.332 -3.219 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.736 8.381 -1.796 1.00 0.00 H new ATOM 0 HG SER A 86 -1.506 9.018 -1.863 1.00 0.00 H new ATOM 352 N LYS A 87 -2.515 8.327 -5.462 1.00 0.00 N ATOM 353 CA LYS A 87 -1.689 8.435 -6.658 1.00 0.00 C ATOM 354 C LYS A 87 -0.201 8.369 -6.307 1.00 0.00 C ATOM 355 O LYS A 87 0.577 7.679 -6.966 1.00 0.00 O ATOM 356 CB LYS A 87 -1.999 9.741 -7.387 1.00 0.00 C ATOM 357 CG LYS A 87 -3.484 10.070 -7.444 1.00 0.00 C ATOM 358 CD LYS A 87 -3.726 11.570 -7.384 1.00 0.00 C ATOM 359 CE LYS A 87 -3.353 12.153 -6.027 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.281 11.709 -4.951 1.00 0.00 N ATOM 0 H LYS A 87 -2.877 9.219 -5.125 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.920 7.594 -7.311 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.473 10.557 -6.892 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.609 9.681 -8.403 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.912 9.668 -8.363 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.997 9.584 -6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.144 12.063 -8.163 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -4.776 11.777 -7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -2.336 11.856 -5.773 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -3.362 13.241 -6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -4.753 12.538 -4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -4.995 11.068 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -3.744 11.211 -4.213 1.00 0.00 H new ATOM 374 N ARG A 88 0.181 9.106 -5.266 1.00 0.00 N ATOM 375 CA ARG A 88 1.569 9.148 -4.808 1.00 0.00 C ATOM 376 C ARG A 88 2.102 7.739 -4.586 1.00 0.00 C ATOM 377 O ARG A 88 3.256 7.445 -4.896 1.00 0.00 O ATOM 378 CB ARG A 88 1.658 9.976 -3.513 1.00 0.00 C ATOM 379 CG ARG A 88 2.925 9.750 -2.695 1.00 0.00 C ATOM 380 CD ARG A 88 2.633 8.951 -1.432 1.00 0.00 C ATOM 381 NE ARG A 88 1.613 9.591 -0.604 1.00 0.00 N ATOM 382 CZ ARG A 88 1.118 9.055 0.508 1.00 0.00 C ATOM 383 NH1 ARG A 88 1.554 7.875 0.929 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.187 9.698 1.199 1.00 0.00 N ATOM 0 H ARG A 88 -0.456 9.686 -4.720 1.00 0.00 H new ATOM 0 HA ARG A 88 2.184 9.621 -5.573 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.592 11.033 -3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 88 0.794 9.744 -2.890 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.662 9.221 -3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.363 10.711 -2.427 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.302 7.949 -1.705 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.550 8.838 -0.854 1.00 0.00 H new ATOM 0 HE ARG A 88 1.260 10.502 -0.896 1.00 0.00 H new ATOM 0 HH11 ARG A 88 2.270 7.377 0.400 1.00 0.00 H new ATOM 0 HH12 ARG A 88 1.173 7.465 1.782 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.151 10.605 0.878 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.191 9.285 2.052 1.00 0.00 H new ATOM 398 N ILE A 89 1.256 6.874 -4.047 1.00 0.00 N ATOM 399 CA ILE A 89 1.644 5.498 -3.796 1.00 0.00 C ATOM 400 C ILE A 89 1.794 4.744 -5.111 1.00 0.00 C ATOM 401 O ILE A 89 2.663 3.884 -5.249 1.00 0.00 O ATOM 402 CB ILE A 89 0.622 4.787 -2.889 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.526 5.516 -1.547 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.008 3.330 -2.685 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.358 4.818 -0.537 1.00 0.00 C ATOM 0 H ILE A 89 0.299 7.102 -3.776 1.00 0.00 H new ATOM 0 HA ILE A 89 2.604 5.508 -3.280 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.355 4.810 -3.372 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.527 5.622 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.144 6.522 -1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.273 2.846 -2.042 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.036 2.823 -3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 89 1.991 3.276 -2.218 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.377 5.393 0.389 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.370 4.736 -0.934 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.035 3.821 -0.337 1.00 0.00 H new ATOM 417 N GLN A 90 0.948 5.079 -6.080 1.00 0.00 N ATOM 418 CA GLN A 90 1.003 4.449 -7.394 1.00 0.00 C ATOM 419 C GLN A 90 2.313 4.813 -8.077 1.00 0.00 C ATOM 420 O GLN A 90 2.954 3.978 -8.717 1.00 0.00 O ATOM 421 CB GLN A 90 -0.179 4.905 -8.251 1.00 0.00 C ATOM 422 CG GLN A 90 -0.416 4.043 -9.481 1.00 0.00 C ATOM 423 CD GLN A 90 0.017 4.720 -10.768 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.953 5.519 -10.779 1.00 0.00 O ATOM 425 NE2 GLN A 90 -0.668 4.403 -11.861 1.00 0.00 N ATOM 0 H GLN A 90 0.217 5.783 -5.980 1.00 0.00 H new ATOM 0 HA GLN A 90 0.947 3.367 -7.273 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -1.081 4.904 -7.639 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -0.010 5.934 -8.568 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.126 3.104 -9.370 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.475 3.794 -9.546 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -1.437 3.735 -11.805 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -0.425 4.827 -12.756 1.00 0.00 H new ATOM 434 N LYS A 91 2.704 6.072 -7.923 1.00 0.00 N ATOM 435 CA LYS A 91 3.937 6.574 -8.500 1.00 0.00 C ATOM 436 C LYS A 91 5.137 5.942 -7.801 1.00 0.00 C ATOM 437 O LYS A 91 6.059 5.450 -8.452 1.00 0.00 O ATOM 438 CB LYS A 91 3.967 8.098 -8.379 1.00 0.00 C ATOM 439 CG LYS A 91 3.982 8.813 -9.722 1.00 0.00 C ATOM 440 CD LYS A 91 5.376 8.865 -10.328 1.00 0.00 C ATOM 441 CE LYS A 91 6.133 10.105 -9.878 1.00 0.00 C ATOM 442 NZ LYS A 91 5.323 11.344 -10.047 1.00 0.00 N ATOM 0 H LYS A 91 2.176 6.768 -7.397 1.00 0.00 H new ATOM 0 HA LYS A 91 3.986 6.307 -9.556 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.097 8.427 -7.811 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.849 8.392 -7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 91 3.307 8.304 -10.410 1.00 0.00 H new ATOM 0 HG3 LYS A 91 3.604 9.828 -9.596 1.00 0.00 H new ATOM 0 HD2 LYS A 91 5.933 7.973 -10.040 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.302 8.857 -11.415 1.00 0.00 H new ATOM 0 HE2 LYS A 91 6.416 9.997 -8.831 1.00 0.00 H new ATOM 0 HE3 LYS A 91 7.056 10.194 -10.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 5.957 12.165 -10.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 4.745 11.266 -10.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 4.701 11.467 -9.223 1.00 0.00 H new ATOM 456 N SER A 92 5.112 5.949 -6.471 1.00 0.00 N ATOM 457 CA SER A 92 6.188 5.356 -5.686 1.00 0.00 C ATOM 458 C SER A 92 6.419 3.917 -6.135 1.00 0.00 C ATOM 459 O SER A 92 7.555 3.495 -6.343 1.00 0.00 O ATOM 460 CB SER A 92 5.846 5.397 -4.195 1.00 0.00 C ATOM 461 OG SER A 92 6.879 4.819 -3.416 1.00 0.00 O ATOM 0 H SER A 92 4.360 6.358 -5.916 1.00 0.00 H new ATOM 0 HA SER A 92 7.100 5.931 -5.845 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.687 6.430 -3.884 1.00 0.00 H new ATOM 0 HB3 SER A 92 4.912 4.863 -4.019 1.00 0.00 H new ATOM 0 HG SER A 92 6.635 4.860 -2.468 1.00 0.00 H new ATOM 467 N ILE A 93 5.328 3.173 -6.287 1.00 0.00 N ATOM 468 CA ILE A 93 5.401 1.786 -6.730 1.00 0.00 C ATOM 469 C ILE A 93 6.040 1.708 -8.116 1.00 0.00 C ATOM 470 O ILE A 93 7.000 0.966 -8.325 1.00 0.00 O ATOM 471 CB ILE A 93 3.992 1.138 -6.770 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.425 1.012 -5.356 1.00 0.00 C ATOM 473 CG2 ILE A 93 4.031 -0.231 -7.443 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.955 0.655 -5.325 1.00 0.00 C ATOM 0 H ILE A 93 4.381 3.509 -6.109 1.00 0.00 H new ATOM 0 HA ILE A 93 6.015 1.238 -6.015 1.00 0.00 H new ATOM 0 HB ILE A 93 3.343 1.786 -7.358 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.987 0.251 -4.814 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.573 1.954 -4.828 1.00 0.00 H new ATOM 0 HG21 ILE A 93 3.029 -0.659 -7.455 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.392 -0.123 -8.466 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.700 -0.890 -6.889 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.620 0.582 -4.290 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.382 1.427 -5.838 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.802 -0.302 -5.824 1.00 0.00 H new ATOM 486 N SER A 94 5.500 2.480 -9.054 1.00 0.00 N ATOM 487 CA SER A 94 6.012 2.498 -10.420 1.00 0.00 C ATOM 488 C SER A 94 7.519 2.718 -10.442 1.00 0.00 C ATOM 489 O SER A 94 8.226 2.132 -11.261 1.00 0.00 O ATOM 490 CB SER A 94 5.316 3.586 -11.239 1.00 0.00 C ATOM 491 OG SER A 94 4.090 3.114 -11.772 1.00 0.00 O ATOM 0 H SER A 94 4.708 3.102 -8.893 1.00 0.00 H new ATOM 0 HA SER A 94 5.801 1.526 -10.865 1.00 0.00 H new ATOM 0 HB2 SER A 94 5.132 4.458 -10.611 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.969 3.910 -12.050 1.00 0.00 H new ATOM 0 HG SER A 94 3.662 3.827 -12.290 1.00 0.00 H new ATOM 497 N GLN A 95 8.010 3.567 -9.545 1.00 0.00 N ATOM 498 CA GLN A 95 9.438 3.843 -9.478 1.00 0.00 C ATOM 499 C GLN A 95 10.167 2.662 -8.852 1.00 0.00 C ATOM 500 O GLN A 95 11.283 2.325 -9.249 1.00 0.00 O ATOM 501 CB GLN A 95 9.706 5.127 -8.690 1.00 0.00 C ATOM 502 CG GLN A 95 10.909 5.905 -9.199 1.00 0.00 C ATOM 503 CD GLN A 95 10.866 6.121 -10.702 1.00 0.00 C ATOM 504 OE1 GLN A 95 11.363 5.299 -11.471 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.272 7.230 -11.127 1.00 0.00 N ATOM 0 H GLN A 95 7.445 4.071 -8.861 1.00 0.00 H new ATOM 0 HA GLN A 95 9.814 3.988 -10.491 1.00 0.00 H new ATOM 0 HB2 GLN A 95 8.823 5.765 -8.737 1.00 0.00 H new ATOM 0 HB3 GLN A 95 9.862 4.875 -7.641 1.00 0.00 H new ATOM 0 HG2 GLN A 95 10.952 6.872 -8.697 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.822 5.369 -8.938 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.873 7.885 -10.454 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.215 7.427 -12.126 1.00 0.00 H new ATOM 514 N LYS A 96 9.529 2.036 -7.869 1.00 0.00 N ATOM 515 CA LYS A 96 10.101 0.870 -7.211 1.00 0.00 C ATOM 516 C LYS A 96 10.098 -0.310 -8.172 1.00 0.00 C ATOM 517 O LYS A 96 10.979 -1.168 -8.129 1.00 0.00 O ATOM 518 CB LYS A 96 9.292 0.498 -5.963 1.00 0.00 C ATOM 519 CG LYS A 96 9.333 1.537 -4.858 1.00 0.00 C ATOM 520 CD LYS A 96 8.259 1.276 -3.813 1.00 0.00 C ATOM 521 CE LYS A 96 8.851 0.738 -2.520 1.00 0.00 C ATOM 522 NZ LYS A 96 9.480 -0.599 -2.705 1.00 0.00 N ATOM 0 H LYS A 96 8.616 2.317 -7.511 1.00 0.00 H new ATOM 0 HA LYS A 96 11.122 1.110 -6.913 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.254 0.334 -6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.666 -0.447 -5.570 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.314 1.528 -4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.194 2.530 -5.285 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.718 2.200 -3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.535 0.563 -4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 96 9.596 1.439 -2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.068 0.668 -1.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 9.870 -0.927 -1.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 8.765 -1.276 -3.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 10.245 -0.529 -3.406 1.00 0.00 H new ATOM 536 N LYS A 97 9.096 -0.333 -9.048 1.00 0.00 N ATOM 537 CA LYS A 97 8.944 -1.411 -10.012 1.00 0.00 C ATOM 538 C LYS A 97 8.743 -2.727 -9.274 1.00 0.00 C ATOM 539 O LYS A 97 9.627 -3.582 -9.243 1.00 0.00 O ATOM 540 CB LYS A 97 10.157 -1.487 -10.941 1.00 0.00 C ATOM 541 CG LYS A 97 10.211 -0.354 -11.957 1.00 0.00 C ATOM 542 CD LYS A 97 9.792 -0.822 -13.342 1.00 0.00 C ATOM 543 CE LYS A 97 9.547 0.354 -14.276 1.00 0.00 C ATOM 544 NZ LYS A 97 10.664 1.337 -14.240 1.00 0.00 N ATOM 0 H LYS A 97 8.376 0.388 -9.107 1.00 0.00 H new ATOM 0 HA LYS A 97 8.068 -1.213 -10.630 1.00 0.00 H new ATOM 0 HB2 LYS A 97 11.067 -1.471 -10.341 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.141 -2.440 -11.470 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.558 0.457 -11.634 1.00 0.00 H new ATOM 0 HG3 LYS A 97 11.223 0.049 -11.999 1.00 0.00 H new ATOM 0 HD2 LYS A 97 10.567 -1.465 -13.760 1.00 0.00 H new ATOM 0 HD3 LYS A 97 8.886 -1.423 -13.266 1.00 0.00 H new ATOM 0 HE2 LYS A 97 9.419 -0.013 -15.295 1.00 0.00 H new ATOM 0 HE3 LYS A 97 8.618 0.851 -13.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 10.589 1.978 -15.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 10.612 1.889 -13.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 11.572 0.832 -14.279 1.00 0.00 H new ATOM 558 N VAL A 98 7.569 -2.867 -8.665 1.00 0.00 N ATOM 559 CA VAL A 98 7.234 -4.061 -7.902 1.00 0.00 C ATOM 560 C VAL A 98 5.874 -4.617 -8.311 1.00 0.00 C ATOM 561 O VAL A 98 5.066 -3.921 -8.928 1.00 0.00 O ATOM 562 CB VAL A 98 7.221 -3.761 -6.391 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.573 -3.226 -5.944 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.114 -2.774 -6.054 1.00 0.00 C ATOM 0 H VAL A 98 6.831 -2.163 -8.687 1.00 0.00 H new ATOM 0 HA VAL A 98 8.001 -4.805 -8.118 1.00 0.00 H new ATOM 0 HB VAL A 98 7.026 -4.690 -5.855 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.547 -3.019 -4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.344 -3.968 -6.151 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.798 -2.307 -6.486 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.119 -2.573 -4.983 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.278 -1.844 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.151 -3.196 -6.339 1.00 0.00 H new ATOM 574 N LYS A 99 5.625 -5.874 -7.957 1.00 0.00 N ATOM 575 CA LYS A 99 4.366 -6.531 -8.292 1.00 0.00 C ATOM 576 C LYS A 99 3.270 -6.182 -7.287 1.00 0.00 C ATOM 577 O LYS A 99 2.779 -7.051 -6.567 1.00 0.00 O ATOM 578 CB LYS A 99 4.555 -8.049 -8.335 1.00 0.00 C ATOM 579 CG LYS A 99 5.557 -8.521 -9.377 1.00 0.00 C ATOM 580 CD LYS A 99 4.864 -9.219 -10.538 1.00 0.00 C ATOM 581 CE LYS A 99 4.836 -8.349 -11.784 1.00 0.00 C ATOM 582 NZ LYS A 99 4.402 -6.956 -11.488 1.00 0.00 N ATOM 0 H LYS A 99 6.279 -6.459 -7.437 1.00 0.00 H new ATOM 0 HA LYS A 99 4.059 -6.173 -9.275 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.880 -8.392 -7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.592 -8.519 -8.534 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.125 -7.669 -9.750 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.271 -9.203 -8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 99 5.378 -10.154 -10.759 1.00 0.00 H new ATOM 0 HD3 LYS A 99 3.844 -9.476 -10.251 1.00 0.00 H new ATOM 0 HE2 LYS A 99 5.828 -8.331 -12.234 1.00 0.00 H new ATOM 0 HE3 LYS A 99 4.161 -8.790 -12.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 4.186 -6.463 -12.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 3.552 -6.977 -10.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 5.164 -6.453 -10.991 1.00 0.00 H new ATOM 596 N ILE A 100 2.895 -4.910 -7.237 1.00 0.00 N ATOM 597 CA ILE A 100 1.845 -4.461 -6.329 1.00 0.00 C ATOM 598 C ILE A 100 0.922 -3.468 -7.025 1.00 0.00 C ATOM 599 O ILE A 100 1.306 -2.332 -7.301 1.00 0.00 O ATOM 600 CB ILE A 100 2.422 -3.819 -5.049 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.296 -4.829 -4.299 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.299 -3.315 -4.150 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.719 -4.366 -2.921 1.00 0.00 C ATOM 0 H ILE A 100 3.301 -4.172 -7.813 1.00 0.00 H new ATOM 0 HA ILE A 100 1.277 -5.345 -6.038 1.00 0.00 H new ATOM 0 HB ILE A 100 3.039 -2.968 -5.335 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.751 -5.768 -4.205 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.187 -5.036 -4.892 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.725 -2.866 -3.253 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.711 -2.569 -4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.656 -4.149 -3.868 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.335 -5.134 -2.452 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.293 -3.443 -3.007 1.00 0.00 H new ATOM 0 HD13 ILE A 100 2.834 -4.187 -2.310 1.00 0.00 H new ATOM 615 N GLU A 101 -0.294 -3.913 -7.315 1.00 0.00 N ATOM 616 CA GLU A 101 -1.280 -3.073 -7.981 1.00 0.00 C ATOM 617 C GLU A 101 -2.642 -3.223 -7.318 1.00 0.00 C ATOM 618 O GLU A 101 -2.953 -4.269 -6.748 1.00 0.00 O ATOM 619 CB GLU A 101 -1.372 -3.440 -9.461 1.00 0.00 C ATOM 620 CG GLU A 101 -1.666 -4.911 -9.701 1.00 0.00 C ATOM 621 CD GLU A 101 -0.662 -5.559 -10.635 1.00 0.00 C ATOM 622 OE1 GLU A 101 0.479 -5.057 -10.720 1.00 0.00 O ATOM 623 OE2 GLU A 101 -1.017 -6.565 -11.281 1.00 0.00 O ATOM 0 H GLU A 101 -0.621 -4.854 -7.098 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.964 -2.033 -7.895 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.153 -2.840 -9.929 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.434 -3.180 -9.951 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.664 -5.439 -8.747 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -2.667 -5.015 -10.120 1.00 0.00 H new ATOM 630 N LEU A 102 -3.453 -2.179 -7.398 1.00 0.00 N ATOM 631 CA LEU A 102 -4.772 -2.203 -6.788 1.00 0.00 C ATOM 632 C LEU A 102 -5.781 -2.958 -7.641 1.00 0.00 C ATOM 633 O LEU A 102 -5.899 -2.724 -8.844 1.00 0.00 O ATOM 634 CB LEU A 102 -5.285 -0.783 -6.545 1.00 0.00 C ATOM 635 CG LEU A 102 -6.725 -0.717 -6.037 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.811 0.065 -4.740 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.646 -0.122 -7.085 1.00 0.00 C ATOM 0 H LEU A 102 -3.222 -1.309 -7.877 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.667 -2.723 -5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.633 -0.292 -5.822 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.213 -0.218 -7.475 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.053 -1.737 -5.838 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.847 0.096 -4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.196 -0.419 -3.982 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.452 1.081 -4.903 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.664 -0.087 -6.697 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.316 0.888 -7.329 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.621 -0.739 -7.983 1.00 0.00 H new ATOM 649 N ASP A 103 -6.503 -3.870 -7.004 1.00 0.00 N ATOM 650 CA ASP A 103 -7.537 -4.632 -7.681 1.00 0.00 C ATOM 651 C ASP A 103 -8.783 -3.765 -7.793 1.00 0.00 C ATOM 652 O ASP A 103 -9.170 -3.109 -6.827 1.00 0.00 O ATOM 653 CB ASP A 103 -7.861 -5.900 -6.898 1.00 0.00 C ATOM 654 CG ASP A 103 -8.757 -6.853 -7.669 1.00 0.00 C ATOM 655 OD1 ASP A 103 -8.969 -6.622 -8.878 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.245 -7.831 -7.064 1.00 0.00 O ATOM 0 H ASP A 103 -6.389 -4.099 -6.017 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.188 -4.920 -8.673 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.933 -6.410 -6.640 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.347 -5.629 -5.961 1.00 0.00 H new ATOM 661 N LYS A 104 -9.406 -3.752 -8.960 1.00 0.00 N ATOM 662 CA LYS A 104 -10.596 -2.935 -9.157 1.00 0.00 C ATOM 663 C LYS A 104 -11.875 -3.665 -8.743 1.00 0.00 C ATOM 664 O LYS A 104 -12.968 -3.110 -8.844 1.00 0.00 O ATOM 665 CB LYS A 104 -10.690 -2.475 -10.610 1.00 0.00 C ATOM 666 CG LYS A 104 -9.641 -1.438 -10.977 1.00 0.00 C ATOM 667 CD LYS A 104 -10.184 -0.434 -11.977 1.00 0.00 C ATOM 668 CE LYS A 104 -10.573 -1.109 -13.281 1.00 0.00 C ATOM 669 NZ LYS A 104 -11.625 -0.348 -14.007 1.00 0.00 N ATOM 0 H LYS A 104 -9.114 -4.289 -9.776 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.500 -2.062 -8.511 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -10.583 -3.339 -11.266 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.681 -2.059 -10.790 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -9.311 -0.917 -10.078 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -8.766 -1.935 -11.396 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -11.052 0.071 -11.553 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.433 0.332 -12.171 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -9.692 -1.207 -13.916 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -10.931 -2.118 -13.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -11.863 -0.841 -14.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -12.475 -0.276 -13.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -11.274 0.606 -14.226 1.00 0.00 H new ATOM 683 N SER A 105 -11.741 -4.904 -8.275 1.00 0.00 N ATOM 684 CA SER A 105 -12.900 -5.673 -7.839 1.00 0.00 C ATOM 685 C SER A 105 -13.266 -5.332 -6.393 1.00 0.00 C ATOM 686 O SER A 105 -14.356 -5.664 -5.926 1.00 0.00 O ATOM 687 CB SER A 105 -12.623 -7.174 -7.957 1.00 0.00 C ATOM 688 OG SER A 105 -11.844 -7.637 -6.868 1.00 0.00 O ATOM 0 H SER A 105 -10.849 -5.392 -8.189 1.00 0.00 H new ATOM 0 HA SER A 105 -13.738 -5.412 -8.486 1.00 0.00 H new ATOM 0 HB2 SER A 105 -13.566 -7.719 -7.991 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.103 -7.378 -8.893 1.00 0.00 H new ATOM 0 HG SER A 105 -10.952 -7.887 -7.187 1.00 0.00 H new ATOM 694 N ALA A 106 -12.348 -4.667 -5.688 1.00 0.00 N ATOM 695 CA ALA A 106 -12.570 -4.290 -4.297 1.00 0.00 C ATOM 696 C ALA A 106 -13.488 -3.077 -4.182 1.00 0.00 C ATOM 697 O ALA A 106 -14.091 -2.644 -5.164 1.00 0.00 O ATOM 698 CB ALA A 106 -11.240 -4.011 -3.615 1.00 0.00 C ATOM 0 H ALA A 106 -11.443 -4.380 -6.062 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.063 -5.125 -3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.415 -3.730 -2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.619 -4.906 -3.649 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.731 -3.196 -4.130 1.00 0.00 H new ATOM 704 N ARG A 107 -13.582 -2.534 -2.972 1.00 0.00 N ATOM 705 CA ARG A 107 -14.431 -1.377 -2.719 1.00 0.00 C ATOM 706 C ARG A 107 -13.698 -0.327 -1.885 1.00 0.00 C ATOM 707 O ARG A 107 -13.332 0.736 -2.388 1.00 0.00 O ATOM 708 CB ARG A 107 -15.709 -1.816 -2.001 1.00 0.00 C ATOM 709 CG ARG A 107 -16.962 -1.133 -2.518 1.00 0.00 C ATOM 710 CD ARG A 107 -17.760 -0.513 -1.384 1.00 0.00 C ATOM 711 NE ARG A 107 -16.910 0.276 -0.497 1.00 0.00 N ATOM 712 CZ ARG A 107 -17.326 0.795 0.652 1.00 0.00 C ATOM 713 NH1 ARG A 107 -18.584 0.633 1.038 1.00 0.00 N ATOM 714 NH2 ARG A 107 -16.485 1.481 1.413 1.00 0.00 N ATOM 0 H ARG A 107 -13.081 -2.877 -2.153 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.690 -0.928 -3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -15.823 -2.895 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -15.606 -1.610 -0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -16.688 -0.361 -3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -17.581 -1.857 -3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -18.545 0.121 -1.795 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -18.252 -1.300 -0.812 1.00 0.00 H new ATOM 0 HE ARG A 107 -15.942 0.438 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.234 0.109 0.452 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -18.902 1.032 1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -15.518 1.610 1.116 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -16.805 1.880 2.296 1.00 0.00 H new ATOM 728 N HIS A 108 -13.483 -0.636 -0.609 1.00 0.00 N ATOM 729 CA HIS A 108 -12.807 0.283 0.301 1.00 0.00 C ATOM 730 C HIS A 108 -11.399 0.620 -0.182 1.00 0.00 C ATOM 731 O HIS A 108 -10.829 -0.083 -1.017 1.00 0.00 O ATOM 732 CB HIS A 108 -12.742 -0.316 1.707 1.00 0.00 C ATOM 733 CG HIS A 108 -11.991 -1.611 1.775 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.634 -1.683 2.007 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.415 -2.891 1.642 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.255 -2.947 2.013 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.317 -3.700 1.794 1.00 0.00 N ATOM 0 H HIS A 108 -13.768 -1.517 -0.182 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.386 1.206 0.325 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.271 0.403 2.377 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -13.757 -0.475 2.072 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.428 -3.214 1.452 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.248 -3.304 2.170 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.321 -4.719 1.746 1.00 0.00 H new ATOM 746 N LEU A 109 -10.850 1.705 0.354 1.00 0.00 N ATOM 747 CA LEU A 109 -9.506 2.146 -0.001 1.00 0.00 C ATOM 748 C LEU A 109 -8.648 2.290 1.252 1.00 0.00 C ATOM 749 O LEU A 109 -8.273 3.397 1.638 1.00 0.00 O ATOM 750 CB LEU A 109 -9.558 3.477 -0.753 1.00 0.00 C ATOM 751 CG LEU A 109 -10.323 3.444 -2.076 1.00 0.00 C ATOM 752 CD1 LEU A 109 -10.623 4.857 -2.550 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.534 2.684 -3.132 1.00 0.00 C ATOM 0 H LEU A 109 -11.318 2.298 1.039 1.00 0.00 H new ATOM 0 HA LEU A 109 -9.060 1.394 -0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -10.015 4.225 -0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.538 3.806 -0.949 1.00 0.00 H new ATOM 0 HG LEU A 109 -11.268 2.925 -1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -11.168 4.816 -3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -11.228 5.371 -1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -9.688 5.399 -2.694 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -10.095 2.672 -4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.574 3.174 -3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.367 1.661 -2.795 1.00 0.00 H new ATOM 765 N TYR A 110 -8.358 1.163 1.890 1.00 0.00 N ATOM 766 CA TYR A 110 -7.547 1.150 3.100 1.00 0.00 C ATOM 767 C TYR A 110 -6.557 -0.004 3.062 1.00 0.00 C ATOM 768 O TYR A 110 -6.935 -1.166 3.210 1.00 0.00 O ATOM 769 CB TYR A 110 -8.431 1.032 4.343 1.00 0.00 C ATOM 770 CG TYR A 110 -9.246 2.272 4.633 1.00 0.00 C ATOM 771 CD1 TYR A 110 -8.736 3.291 5.427 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.527 2.421 4.114 1.00 0.00 C ATOM 773 CE1 TYR A 110 -9.480 4.425 5.698 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.275 3.552 4.379 1.00 0.00 C ATOM 775 CZ TYR A 110 -10.748 4.550 5.171 1.00 0.00 C ATOM 776 OH TYR A 110 -11.492 5.677 5.438 1.00 0.00 O ATOM 0 H TYR A 110 -8.674 0.242 1.587 1.00 0.00 H new ATOM 0 HA TYR A 110 -6.997 2.090 3.149 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.107 0.186 4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -7.802 0.812 5.205 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -7.742 3.196 5.839 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -10.944 1.641 3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -9.070 5.208 6.319 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.268 3.654 3.968 1.00 0.00 H new ATOM 0 HH TYR A 110 -12.361 5.609 4.991 1.00 0.00 H new ATOM 786 N ILE A 111 -5.288 0.322 2.856 1.00 0.00 N ATOM 787 CA ILE A 111 -4.246 -0.690 2.802 1.00 0.00 C ATOM 788 C ILE A 111 -3.857 -1.144 4.200 1.00 0.00 C ATOM 789 O ILE A 111 -4.403 -0.668 5.196 1.00 0.00 O ATOM 790 CB ILE A 111 -2.991 -0.171 2.074 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.441 1.072 2.776 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.310 0.133 0.618 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.208 1.645 2.113 1.00 0.00 C ATOM 0 H ILE A 111 -4.957 1.278 2.724 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.652 -1.534 2.245 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.227 -0.948 2.104 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.217 1.837 2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.204 0.820 3.810 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.413 0.499 0.118 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.656 -0.775 0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.089 0.893 0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.874 2.524 2.664 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.416 0.896 2.109 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.445 1.928 1.087 1.00 0.00 H new ATOM 805 N CYS A 112 -2.912 -2.068 4.267 1.00 0.00 N ATOM 806 CA CYS A 112 -2.445 -2.589 5.541 1.00 0.00 C ATOM 807 C CYS A 112 -1.178 -1.866 5.987 1.00 0.00 C ATOM 808 O CYS A 112 -0.492 -1.246 5.175 1.00 0.00 O ATOM 809 CB CYS A 112 -2.181 -4.086 5.423 1.00 0.00 C ATOM 810 SG CYS A 112 -1.094 -4.539 4.051 1.00 0.00 S ATOM 0 H CYS A 112 -2.452 -2.473 3.452 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.218 -2.420 6.290 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.739 -4.441 6.354 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.133 -4.604 5.304 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.766 -4.514 2.938 1.00 0.00 H new ATOM 815 N ASP A 113 -0.875 -1.937 7.280 1.00 0.00 N ATOM 816 CA ASP A 113 0.319 -1.291 7.815 1.00 0.00 C ATOM 817 C ASP A 113 1.563 -1.786 7.091 1.00 0.00 C ATOM 818 O ASP A 113 2.494 -1.021 6.836 1.00 0.00 O ATOM 819 CB ASP A 113 0.457 -1.558 9.314 1.00 0.00 C ATOM 820 CG ASP A 113 -0.348 -0.592 10.161 1.00 0.00 C ATOM 821 OD1 ASP A 113 0.202 0.467 10.532 1.00 0.00 O ATOM 822 OD2 ASP A 113 -1.524 -0.892 10.454 1.00 0.00 O ATOM 0 H ASP A 113 -1.436 -2.432 7.973 1.00 0.00 H new ATOM 0 HA ASP A 113 0.217 -0.217 7.658 1.00 0.00 H new ATOM 0 HB2 ASP A 113 0.134 -2.577 9.528 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.508 -1.491 9.595 1.00 0.00 H new ATOM 827 N TYR A 114 1.567 -3.072 6.760 1.00 0.00 N ATOM 828 CA TYR A 114 2.695 -3.687 6.071 1.00 0.00 C ATOM 829 C TYR A 114 3.061 -2.917 4.806 1.00 0.00 C ATOM 830 O TYR A 114 4.163 -2.381 4.694 1.00 0.00 O ATOM 831 CB TYR A 114 2.358 -5.138 5.717 1.00 0.00 C ATOM 832 CG TYR A 114 3.424 -5.830 4.898 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.619 -6.234 5.477 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.230 -6.084 3.546 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.593 -6.871 4.732 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.200 -6.721 2.794 1.00 0.00 C ATOM 837 CZ TYR A 114 5.379 -7.112 3.392 1.00 0.00 C ATOM 838 OH TYR A 114 6.346 -7.746 2.646 1.00 0.00 O ATOM 0 H TYR A 114 0.798 -3.712 6.959 1.00 0.00 H new ATOM 0 HA TYR A 114 3.554 -3.663 6.741 1.00 0.00 H new ATOM 0 HB2 TYR A 114 2.199 -5.699 6.638 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.418 -5.159 5.165 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.790 -6.047 6.527 1.00 0.00 H new ATOM 0 HD2 TYR A 114 2.307 -5.779 3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.518 -7.179 5.198 1.00 0.00 H new ATOM 0 HE2 TYR A 114 4.035 -6.911 1.744 1.00 0.00 H new ATOM 0 HH TYR A 114 6.037 -7.839 1.721 1.00 0.00 H new ATOM 848 N HIS A 115 2.128 -2.851 3.862 1.00 0.00 N ATOM 849 CA HIS A 115 2.368 -2.154 2.604 1.00 0.00 C ATOM 850 C HIS A 115 2.547 -0.654 2.821 1.00 0.00 C ATOM 851 O HIS A 115 3.241 0.010 2.051 1.00 0.00 O ATOM 852 CB HIS A 115 1.226 -2.416 1.619 1.00 0.00 C ATOM 853 CG HIS A 115 1.303 -3.763 0.964 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.170 -4.469 0.637 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.393 -4.480 0.594 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.591 -5.590 0.078 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.931 -5.642 0.031 1.00 0.00 N ATOM 0 H HIS A 115 1.202 -3.270 3.944 1.00 0.00 H new ATOM 0 HA HIS A 115 3.294 -2.544 2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.275 -2.330 2.145 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.236 -1.644 0.849 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.797 -4.186 0.794 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.426 -4.191 0.719 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.061 -6.366 -0.294 1.00 0.00 H new ATOM 865 N LYS A 116 1.927 -0.119 3.870 1.00 0.00 N ATOM 866 CA LYS A 116 2.040 1.305 4.164 1.00 0.00 C ATOM 867 C LYS A 116 3.484 1.671 4.488 1.00 0.00 C ATOM 868 O LYS A 116 4.064 2.567 3.875 1.00 0.00 O ATOM 869 CB LYS A 116 1.145 1.690 5.345 1.00 0.00 C ATOM 870 CG LYS A 116 1.162 3.180 5.641 1.00 0.00 C ATOM 871 CD LYS A 116 0.807 3.479 7.089 1.00 0.00 C ATOM 872 CE LYS A 116 1.958 3.151 8.027 1.00 0.00 C ATOM 873 NZ LYS A 116 3.255 3.686 7.527 1.00 0.00 N ATOM 0 H LYS A 116 1.347 -0.645 4.524 1.00 0.00 H new ATOM 0 HA LYS A 116 1.717 1.853 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.122 1.378 5.135 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.469 1.145 6.232 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.151 3.582 5.420 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.457 3.688 4.983 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.544 4.532 7.190 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.072 2.902 7.375 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.751 3.566 9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.033 2.070 8.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.931 3.749 8.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.633 3.051 6.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.107 4.632 7.121 1.00 0.00 H new ATOM 887 N ASN A 117 4.057 0.961 5.452 1.00 0.00 N ATOM 888 CA ASN A 117 5.433 1.195 5.871 1.00 0.00 C ATOM 889 C ASN A 117 6.403 0.891 4.734 1.00 0.00 C ATOM 890 O ASN A 117 7.315 1.666 4.453 1.00 0.00 O ATOM 891 CB ASN A 117 5.758 0.319 7.086 1.00 0.00 C ATOM 892 CG ASN A 117 7.228 0.345 7.463 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.796 -0.672 7.861 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.851 1.511 7.343 1.00 0.00 N ATOM 0 H ASN A 117 3.586 0.213 5.961 1.00 0.00 H new ATOM 0 HA ASN A 117 5.541 2.245 6.142 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.165 0.654 7.937 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.461 -0.708 6.875 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.839 1.589 7.585 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.342 2.329 7.009 1.00 0.00 H new ATOM 901 N LEU A 118 6.188 -0.242 4.083 1.00 0.00 N ATOM 902 CA LEU A 118 7.041 -0.682 2.986 1.00 0.00 C ATOM 903 C LEU A 118 7.131 0.366 1.875 1.00 0.00 C ATOM 904 O LEU A 118 8.223 0.789 1.497 1.00 0.00 O ATOM 905 CB LEU A 118 6.499 -1.997 2.418 1.00 0.00 C ATOM 906 CG LEU A 118 7.497 -2.829 1.609 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.880 -4.163 1.218 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.950 -2.069 0.372 1.00 0.00 C ATOM 0 H LEU A 118 5.422 -0.880 4.297 1.00 0.00 H new ATOM 0 HA LEU A 118 8.047 -0.829 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 118 6.132 -2.605 3.245 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.642 -1.772 1.783 1.00 0.00 H new ATOM 0 HG LEU A 118 8.371 -3.020 2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.602 -4.743 0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.605 -4.714 2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.990 -3.989 0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.659 -2.677 -0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 118 7.087 -1.847 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.430 -1.137 0.673 1.00 0.00 H new ATOM 920 N ILE A 119 5.980 0.789 1.369 1.00 0.00 N ATOM 921 CA ILE A 119 5.923 1.755 0.273 1.00 0.00 C ATOM 922 C ILE A 119 6.319 3.172 0.692 1.00 0.00 C ATOM 923 O ILE A 119 7.034 3.859 -0.037 1.00 0.00 O ATOM 924 CB ILE A 119 4.509 1.785 -0.342 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.140 0.388 -0.836 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.425 2.798 -1.474 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.749 0.297 -1.427 1.00 0.00 C ATOM 0 H ILE A 119 5.067 0.478 1.700 1.00 0.00 H new ATOM 0 HA ILE A 119 6.653 1.419 -0.464 1.00 0.00 H new ATOM 0 HB ILE A 119 3.798 2.093 0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.865 0.075 -1.587 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.219 -0.314 -0.005 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.417 2.797 -1.889 1.00 0.00 H new ATOM 0 HG22 ILE A 119 4.659 3.791 -1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.138 2.532 -2.254 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.559 -0.725 -1.756 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.014 0.578 -0.673 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.671 0.972 -2.279 1.00 0.00 H new ATOM 939 N GLN A 120 5.851 3.609 1.851 1.00 0.00 N ATOM 940 CA GLN A 120 6.142 4.960 2.327 1.00 0.00 C ATOM 941 C GLN A 120 7.579 5.136 2.823 1.00 0.00 C ATOM 942 O GLN A 120 8.185 6.186 2.611 1.00 0.00 O ATOM 943 CB GLN A 120 5.187 5.345 3.460 1.00 0.00 C ATOM 944 CG GLN A 120 3.802 5.738 2.996 1.00 0.00 C ATOM 945 CD GLN A 120 3.180 6.805 3.879 1.00 0.00 C ATOM 946 OE1 GLN A 120 3.320 8.000 3.618 1.00 0.00 O ATOM 947 NE2 GLN A 120 2.495 6.381 4.933 1.00 0.00 N ATOM 0 H GLN A 120 5.270 3.054 2.480 1.00 0.00 H new ATOM 0 HA GLN A 120 6.006 5.612 1.464 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.102 4.505 4.150 1.00 0.00 H new ATOM 0 HB3 GLN A 120 5.620 6.175 4.019 1.00 0.00 H new ATOM 0 HG2 GLN A 120 3.855 6.104 1.970 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.160 4.857 2.988 1.00 0.00 H new ATOM 0 HE21 GLN A 120 2.403 5.381 5.113 1.00 0.00 H new ATOM 0 HE22 GLN A 120 2.060 7.055 5.563 1.00 0.00 H new ATOM 956 N SER A 121 8.124 4.112 3.471 1.00 0.00 N ATOM 957 CA SER A 121 9.451 4.208 4.062 1.00 0.00 C ATOM 958 C SER A 121 10.606 3.866 3.118 1.00 0.00 C ATOM 959 O SER A 121 11.701 3.547 3.580 1.00 0.00 O ATOM 960 CB SER A 121 9.495 3.307 5.284 1.00 0.00 C ATOM 961 OG SER A 121 8.500 3.680 6.222 1.00 0.00 O ATOM 0 H SER A 121 7.668 3.209 3.599 1.00 0.00 H new ATOM 0 HA SER A 121 9.603 5.256 4.321 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.346 2.270 4.982 1.00 0.00 H new ATOM 0 HB3 SER A 121 10.479 3.365 5.749 1.00 0.00 H new ATOM 0 HG SER A 121 8.925 3.925 7.070 1.00 0.00 H new