USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 LYS NZ :NH3+ 147:sc= 0.913 (180deg=0) USER MOD Set 1.2: A 29 ASN : amide:sc= 0.876 K(o=1.8,f=-15!) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0098 USER MOD Single : A 37 GLN : amide:sc= -0.364 X(o=-0.36,f=-0.0097) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 CYS SG : rot -120:sc= 1.12 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.303 F(o=-0.99,f=-0.3) USER MOD Single : A 57 LYS NZ :NH3+ -178:sc= -0.263 (180deg=-0.27) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.739 -5.267 3.547 1.00 0.00 N ATOM 67 CA ARG A 8 0.526 -4.789 2.896 1.00 0.00 C ATOM 68 C ARG A 8 0.863 -3.887 1.714 1.00 0.00 C ATOM 69 O ARG A 8 1.984 -3.391 1.598 1.00 0.00 O ATOM 70 CB ARG A 8 -0.351 -4.031 3.895 1.00 0.00 C ATOM 71 CG ARG A 8 -1.239 -4.935 4.735 1.00 0.00 C ATOM 72 CD ARG A 8 -1.886 -4.173 5.880 1.00 0.00 C ATOM 73 NE ARG A 8 -1.053 -4.177 7.080 1.00 0.00 N ATOM 74 CZ ARG A 8 -1.034 -5.173 7.959 1.00 0.00 C ATOM 75 NH1 ARG A 8 -1.799 -6.240 7.773 1.00 0.00 N ATOM 76 NH2 ARG A 8 -0.249 -5.102 9.026 1.00 0.00 N ATOM 0 HA ARG A 8 -0.022 -5.655 2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.289 -3.447 4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.978 -3.324 3.352 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.013 -5.373 4.105 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.648 -5.759 5.133 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.072 -3.144 5.571 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.855 -4.617 6.110 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.453 -3.371 7.253 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.404 -6.297 6.954 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.783 -7.003 8.449 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.340 -4.282 9.172 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.235 -5.867 9.701 1.00 0.00 H new ATOM 90 N ARG A 9 -0.114 -3.679 0.836 1.00 0.00 N ATOM 91 CA ARG A 9 0.079 -2.838 -0.339 1.00 0.00 C ATOM 92 C ARG A 9 -1.214 -2.121 -0.712 1.00 0.00 C ATOM 93 O ARG A 9 -2.273 -2.739 -0.812 1.00 0.00 O ATOM 94 CB ARG A 9 0.567 -3.679 -1.519 1.00 0.00 C ATOM 95 CG ARG A 9 1.859 -4.431 -1.239 1.00 0.00 C ATOM 96 CD ARG A 9 2.649 -4.675 -2.515 1.00 0.00 C ATOM 97 NE ARG A 9 2.199 -5.877 -3.214 1.00 0.00 N ATOM 98 CZ ARG A 9 2.732 -6.307 -4.353 1.00 0.00 C ATOM 99 NH1 ARG A 9 3.728 -5.638 -4.917 1.00 0.00 N ATOM 100 NH2 ARG A 9 2.268 -7.409 -4.928 1.00 0.00 N ATOM 0 H ARG A 9 -1.048 -4.082 0.917 1.00 0.00 H new ATOM 0 HA ARG A 9 0.833 -2.089 -0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.209 -4.395 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.715 -3.029 -2.381 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.468 -3.862 -0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.630 -5.385 -0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.549 -3.813 -3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.708 -4.770 -2.274 1.00 0.00 H new ATOM 0 HE ARG A 9 1.435 -6.415 -2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.087 -4.791 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.135 -5.970 -5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.502 -7.926 -4.496 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.677 -7.739 -5.802 1.00 0.00 H new ATOM 114 N ALA A 10 -1.119 -0.811 -0.917 1.00 0.00 N ATOM 115 CA ALA A 10 -2.281 -0.008 -1.281 1.00 0.00 C ATOM 116 C ALA A 10 -2.149 0.537 -2.698 1.00 0.00 C ATOM 117 O ALA A 10 -1.059 0.912 -3.131 1.00 0.00 O ATOM 118 CB ALA A 10 -2.468 1.131 -0.289 1.00 0.00 C ATOM 0 H ALA A 10 -0.250 -0.283 -0.837 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.161 -0.651 -1.248 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.339 1.722 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.617 0.722 0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.582 1.766 -0.293 1.00 0.00 H new ATOM 124 N LYS A 11 -3.266 0.580 -3.418 1.00 0.00 N ATOM 125 CA LYS A 11 -3.275 1.080 -4.787 1.00 0.00 C ATOM 126 C LYS A 11 -3.660 2.555 -4.824 1.00 0.00 C ATOM 127 O LYS A 11 -4.703 2.947 -4.302 1.00 0.00 O ATOM 128 CB LYS A 11 -4.249 0.266 -5.643 1.00 0.00 C ATOM 129 CG LYS A 11 -4.311 0.720 -7.091 1.00 0.00 C ATOM 130 CD LYS A 11 -5.577 0.230 -7.774 1.00 0.00 C ATOM 131 CE LYS A 11 -6.784 1.066 -7.378 1.00 0.00 C ATOM 132 NZ LYS A 11 -6.952 2.252 -8.266 1.00 0.00 N ATOM 0 H LYS A 11 -4.177 0.274 -3.075 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.269 0.974 -5.193 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.957 -0.784 -5.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.246 0.332 -5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.271 1.808 -7.134 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.439 0.347 -7.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.446 0.268 -8.855 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.753 -0.813 -7.511 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.682 0.450 -7.420 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.673 1.398 -6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.964 2.465 -8.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.469 3.072 -7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.540 2.048 -9.199 1.00 0.00 H new ATOM 146 N ALA A 12 -2.813 3.369 -5.447 1.00 0.00 N ATOM 147 CA ALA A 12 -3.067 4.800 -5.556 1.00 0.00 C ATOM 148 C ALA A 12 -4.240 5.080 -6.491 1.00 0.00 C ATOM 149 O ALA A 12 -4.337 4.498 -7.572 1.00 0.00 O ATOM 150 CB ALA A 12 -1.820 5.523 -6.039 1.00 0.00 C ATOM 0 H ALA A 12 -1.944 3.061 -5.884 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.328 5.173 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.025 6.591 -6.115 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.007 5.359 -5.331 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.532 5.138 -7.017 1.00 0.00 H new ATOM 156 N LEU A 13 -5.127 5.973 -6.068 1.00 0.00 N ATOM 157 CA LEU A 13 -6.294 6.330 -6.868 1.00 0.00 C ATOM 158 C LEU A 13 -5.950 7.422 -7.874 1.00 0.00 C ATOM 159 O LEU A 13 -6.572 7.525 -8.933 1.00 0.00 O ATOM 160 CB LEU A 13 -7.435 6.797 -5.962 1.00 0.00 C ATOM 161 CG LEU A 13 -7.898 5.800 -4.898 1.00 0.00 C ATOM 162 CD1 LEU A 13 -8.793 6.486 -3.878 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.621 4.628 -5.543 1.00 0.00 C ATOM 0 H LEU A 13 -5.061 6.463 -5.176 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.613 5.443 -7.416 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.123 7.713 -5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.289 7.052 -6.589 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.019 5.417 -4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.113 5.762 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.241 7.291 -3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.668 6.898 -4.381 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.943 3.929 -4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.492 4.993 -6.088 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.947 4.120 -6.233 1.00 0.00 H new ATOM 175 N LEU A 14 -4.955 8.236 -7.540 1.00 0.00 N ATOM 176 CA LEU A 14 -4.525 9.321 -8.417 1.00 0.00 C ATOM 177 C LEU A 14 -3.024 9.561 -8.290 1.00 0.00 C ATOM 178 O LEU A 14 -2.326 8.831 -7.586 1.00 0.00 O ATOM 179 CB LEU A 14 -5.288 10.604 -8.084 1.00 0.00 C ATOM 180 CG LEU A 14 -5.289 11.022 -6.613 1.00 0.00 C ATOM 181 CD1 LEU A 14 -3.973 11.690 -6.248 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.460 11.950 -6.324 1.00 0.00 C ATOM 0 H LEU A 14 -4.430 8.166 -6.668 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.742 9.032 -9.445 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.864 11.418 -8.672 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.322 10.482 -8.407 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.401 10.128 -6.000 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.992 11.981 -5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.152 10.993 -6.417 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.830 12.576 -6.867 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.445 12.238 -5.273 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.379 12.842 -6.945 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.395 11.436 -6.547 1.00 0.00 H new ATOM 194 N ASP A 15 -2.535 10.589 -8.975 1.00 0.00 N ATOM 195 CA ASP A 15 -1.117 10.928 -8.937 1.00 0.00 C ATOM 196 C ASP A 15 -0.820 11.891 -7.791 1.00 0.00 C ATOM 197 O ASP A 15 -1.303 13.023 -7.777 1.00 0.00 O ATOM 198 CB ASP A 15 -0.683 11.547 -10.266 1.00 0.00 C ATOM 199 CG ASP A 15 -0.849 13.054 -10.285 1.00 0.00 C ATOM 200 OD1 ASP A 15 -1.951 13.526 -10.636 1.00 0.00 O ATOM 201 OD2 ASP A 15 0.124 13.761 -9.949 1.00 0.00 O ATOM 0 H ASP A 15 -3.100 11.202 -9.563 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.553 10.010 -8.772 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.361 11.297 -10.456 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.268 11.110 -11.075 1.00 0.00 H new ATOM 206 N PHE A 16 -0.022 11.434 -6.833 1.00 0.00 N ATOM 207 CA PHE A 16 0.339 12.255 -5.683 1.00 0.00 C ATOM 208 C PHE A 16 1.803 12.680 -5.756 1.00 0.00 C ATOM 209 O PHE A 16 2.706 11.871 -5.548 1.00 0.00 O ATOM 210 CB PHE A 16 0.084 11.489 -4.382 1.00 0.00 C ATOM 211 CG PHE A 16 0.374 12.292 -3.147 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.515 13.261 -2.712 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.534 12.076 -2.421 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.252 14.003 -1.574 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.802 12.813 -1.283 1.00 0.00 C ATOM 216 CZ PHE A 16 0.908 13.778 -0.860 1.00 0.00 C ATOM 0 H PHE A 16 0.387 10.500 -6.830 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.283 13.150 -5.698 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.956 11.165 -4.359 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.699 10.589 -4.373 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.424 13.439 -3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.236 11.324 -2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.953 14.756 -1.245 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.709 12.635 -0.725 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.117 14.356 0.028 1.00 0.00 H new ATOM 226 N GLU A 17 2.028 13.957 -6.053 1.00 0.00 N ATOM 227 CA GLU A 17 3.381 14.491 -6.155 1.00 0.00 C ATOM 228 C GLU A 17 3.879 14.975 -4.796 1.00 0.00 C ATOM 229 O GLU A 17 3.707 16.140 -4.441 1.00 0.00 O ATOM 230 CB GLU A 17 3.426 15.639 -7.166 1.00 0.00 C ATOM 231 CG GLU A 17 3.197 15.195 -8.601 1.00 0.00 C ATOM 232 CD GLU A 17 3.384 16.324 -9.597 1.00 0.00 C ATOM 233 OE1 GLU A 17 4.547 16.699 -9.857 1.00 0.00 O ATOM 234 OE2 GLU A 17 2.368 16.834 -10.113 1.00 0.00 O ATOM 0 H GLU A 17 1.291 14.640 -6.227 1.00 0.00 H new ATOM 0 HA GLU A 17 4.035 13.689 -6.498 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.671 16.378 -6.898 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.395 16.134 -7.098 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.886 14.385 -8.841 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.188 14.794 -8.697 1.00 0.00 H new ATOM 241 N ARG A 18 4.495 14.070 -4.043 1.00 0.00 N ATOM 242 CA ARG A 18 5.017 14.403 -2.723 1.00 0.00 C ATOM 243 C ARG A 18 5.538 15.836 -2.690 1.00 0.00 C ATOM 244 O ARG A 18 6.432 16.201 -3.455 1.00 0.00 O ATOM 245 CB ARG A 18 6.134 13.433 -2.332 1.00 0.00 C ATOM 246 CG ARG A 18 7.462 13.729 -3.012 1.00 0.00 C ATOM 247 CD ARG A 18 8.280 12.461 -3.209 1.00 0.00 C ATOM 248 NE ARG A 18 9.713 12.737 -3.246 1.00 0.00 N ATOM 249 CZ ARG A 18 10.642 11.827 -2.977 1.00 0.00 C ATOM 250 NH1 ARG A 18 10.291 10.590 -2.655 1.00 0.00 N ATOM 251 NH2 ARG A 18 11.928 12.153 -3.029 1.00 0.00 N ATOM 0 H ARG A 18 4.645 13.101 -4.324 1.00 0.00 H new ATOM 0 HA ARG A 18 4.202 14.315 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.273 13.468 -1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.826 12.418 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.281 14.201 -3.978 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.029 14.440 -2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.066 11.762 -2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.980 11.976 -4.138 1.00 0.00 H new ATOM 0 HE ARG A 18 10.017 13.679 -3.492 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.304 10.334 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.007 9.894 -2.449 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.204 13.104 -3.276 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.640 11.453 -2.822 1.00 0.00 H new ATOM 265 N HIS A 19 4.974 16.647 -1.799 1.00 0.00 N ATOM 266 CA HIS A 19 5.382 18.040 -1.666 1.00 0.00 C ATOM 267 C HIS A 19 6.733 18.147 -0.966 1.00 0.00 C ATOM 268 O HIS A 19 7.602 18.914 -1.383 1.00 0.00 O ATOM 269 CB HIS A 19 4.328 18.831 -0.892 1.00 0.00 C ATOM 270 CG HIS A 19 3.063 19.058 -1.661 1.00 0.00 C ATOM 271 ND1 HIS A 19 2.698 20.289 -2.161 1.00 0.00 N ATOM 272 CD2 HIS A 19 2.077 18.201 -2.015 1.00 0.00 C ATOM 273 CE1 HIS A 19 1.540 20.180 -2.789 1.00 0.00 C ATOM 274 NE2 HIS A 19 1.142 18.924 -2.714 1.00 0.00 N ATOM 0 H HIS A 19 4.233 16.362 -1.159 1.00 0.00 H new ATOM 0 HA HIS A 19 5.478 18.461 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.092 18.300 0.030 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.747 19.796 -0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.034 17.146 -1.790 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.010 20.982 -3.280 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.280 18.551 -3.111 1.00 0.00 H new ATOM 283 N ASP A 20 6.903 17.372 0.101 1.00 0.00 N ATOM 284 CA ASP A 20 8.149 17.379 0.859 1.00 0.00 C ATOM 285 C ASP A 20 8.962 16.120 0.580 1.00 0.00 C ATOM 286 O ASP A 20 8.487 15.196 -0.081 1.00 0.00 O ATOM 287 CB ASP A 20 7.857 17.493 2.356 1.00 0.00 C ATOM 288 CG ASP A 20 8.996 18.140 3.120 1.00 0.00 C ATOM 289 OD1 ASP A 20 9.319 19.309 2.825 1.00 0.00 O ATOM 290 OD2 ASP A 20 9.565 17.475 4.012 1.00 0.00 O ATOM 0 H ASP A 20 6.194 16.732 0.460 1.00 0.00 H new ATOM 0 HA ASP A 20 8.734 18.243 0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.948 18.076 2.503 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.668 16.500 2.763 1.00 0.00 H new ATOM 295 N ASP A 21 10.188 16.089 1.088 1.00 0.00 N ATOM 296 CA ASP A 21 11.069 14.943 0.895 1.00 0.00 C ATOM 297 C ASP A 21 10.494 13.697 1.561 1.00 0.00 C ATOM 298 O ASP A 21 10.452 12.623 0.963 1.00 0.00 O ATOM 299 CB ASP A 21 12.460 15.240 1.454 1.00 0.00 C ATOM 300 CG ASP A 21 12.942 16.633 1.098 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.339 17.612 1.586 1.00 0.00 O ATOM 302 OD2 ASP A 21 13.922 16.744 0.333 1.00 0.00 O ATOM 0 H ASP A 21 10.596 16.845 1.638 1.00 0.00 H new ATOM 0 HA ASP A 21 11.150 14.756 -0.176 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.444 15.130 2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.167 14.505 1.070 1.00 0.00 H new ATOM 307 N ASP A 22 10.053 13.850 2.805 1.00 0.00 N ATOM 308 CA ASP A 22 9.480 12.737 3.555 1.00 0.00 C ATOM 309 C ASP A 22 8.285 12.143 2.817 1.00 0.00 C ATOM 310 O ASP A 22 8.174 10.925 2.677 1.00 0.00 O ATOM 311 CB ASP A 22 9.054 13.200 4.950 1.00 0.00 C ATOM 312 CG ASP A 22 9.101 12.080 5.970 1.00 0.00 C ATOM 313 OD1 ASP A 22 9.965 11.187 5.832 1.00 0.00 O ATOM 314 OD2 ASP A 22 8.278 12.097 6.907 1.00 0.00 O ATOM 0 H ASP A 22 10.081 14.733 3.315 1.00 0.00 H new ATOM 0 HA ASP A 22 10.244 11.966 3.654 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.705 14.011 5.275 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.042 13.603 4.903 1.00 0.00 H new ATOM 319 N GLU A 23 7.394 13.010 2.347 1.00 0.00 N ATOM 320 CA GLU A 23 6.207 12.569 1.626 1.00 0.00 C ATOM 321 C GLU A 23 6.583 11.651 0.466 1.00 0.00 C ATOM 322 O GLU A 23 7.567 11.892 -0.237 1.00 0.00 O ATOM 323 CB GLU A 23 5.424 13.774 1.101 1.00 0.00 C ATOM 324 CG GLU A 23 4.517 14.410 2.142 1.00 0.00 C ATOM 325 CD GLU A 23 3.565 15.427 1.543 1.00 0.00 C ATOM 326 OE1 GLU A 23 3.122 15.219 0.394 1.00 0.00 O ATOM 327 OE2 GLU A 23 3.264 16.430 2.222 1.00 0.00 O ATOM 0 H GLU A 23 7.472 14.021 2.453 1.00 0.00 H new ATOM 0 HA GLU A 23 5.580 12.011 2.321 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.127 14.523 0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.821 13.462 0.248 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.942 13.631 2.643 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.128 14.894 2.904 1.00 0.00 H new ATOM 334 N LEU A 24 5.798 10.597 0.274 1.00 0.00 N ATOM 335 CA LEU A 24 6.050 9.642 -0.800 1.00 0.00 C ATOM 336 C LEU A 24 5.146 9.917 -1.997 1.00 0.00 C ATOM 337 O LEU A 24 3.922 9.855 -1.892 1.00 0.00 O ATOM 338 CB LEU A 24 5.829 8.213 -0.300 1.00 0.00 C ATOM 339 CG LEU A 24 5.901 7.112 -1.358 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.331 6.924 -1.835 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.342 5.807 -0.810 1.00 0.00 C ATOM 0 H LEU A 24 4.982 10.382 0.847 1.00 0.00 H new ATOM 0 HA LEU A 24 7.087 9.755 -1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.572 8.000 0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.851 8.165 0.180 1.00 0.00 H new ATOM 0 HG LEU A 24 5.292 7.413 -2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.363 6.136 -2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.695 7.855 -2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.962 6.645 -0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.402 5.035 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.922 5.499 0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.301 5.950 -0.520 1.00 0.00 H new ATOM 353 N GLY A 25 5.760 10.222 -3.137 1.00 0.00 N ATOM 354 CA GLY A 25 4.995 10.502 -4.339 1.00 0.00 C ATOM 355 C GLY A 25 4.771 9.264 -5.184 1.00 0.00 C ATOM 356 O GLY A 25 5.684 8.458 -5.373 1.00 0.00 O ATOM 0 H GLY A 25 6.772 10.280 -3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.031 10.928 -4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.517 11.253 -4.932 1.00 0.00 H new ATOM 360 N PHE A 26 3.554 9.110 -5.695 1.00 0.00 N ATOM 361 CA PHE A 26 3.212 7.959 -6.523 1.00 0.00 C ATOM 362 C PHE A 26 2.255 8.359 -7.642 1.00 0.00 C ATOM 363 O PHE A 26 1.551 9.365 -7.542 1.00 0.00 O ATOM 364 CB PHE A 26 2.583 6.857 -5.668 1.00 0.00 C ATOM 365 CG PHE A 26 1.591 7.371 -4.663 1.00 0.00 C ATOM 366 CD1 PHE A 26 2.000 7.737 -3.391 1.00 0.00 C ATOM 367 CD2 PHE A 26 0.250 7.489 -4.992 1.00 0.00 C ATOM 368 CE1 PHE A 26 1.089 8.210 -2.465 1.00 0.00 C ATOM 369 CE2 PHE A 26 -0.665 7.960 -4.070 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.245 8.323 -2.805 1.00 0.00 C ATOM 0 H PHE A 26 2.788 9.768 -5.550 1.00 0.00 H new ATOM 0 HA PHE A 26 4.130 7.581 -6.972 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.087 6.139 -6.322 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.373 6.319 -5.144 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.042 7.652 -3.120 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.084 7.210 -5.980 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.420 8.491 -1.476 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.708 8.044 -4.338 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.958 8.694 -2.084 1.00 0.00 H new ATOM 380 N ARG A 27 2.235 7.565 -8.708 1.00 0.00 N ATOM 381 CA ARG A 27 1.367 7.837 -9.847 1.00 0.00 C ATOM 382 C ARG A 27 -0.011 7.212 -9.641 1.00 0.00 C ATOM 383 O ARG A 27 -0.248 6.513 -8.655 1.00 0.00 O ATOM 384 CB ARG A 27 1.995 7.301 -11.133 1.00 0.00 C ATOM 385 CG ARG A 27 2.925 8.291 -11.816 1.00 0.00 C ATOM 386 CD ARG A 27 4.140 8.598 -10.954 1.00 0.00 C ATOM 387 NE ARG A 27 5.225 7.647 -11.178 1.00 0.00 N ATOM 388 CZ ARG A 27 6.114 7.763 -12.159 1.00 0.00 C ATOM 389 NH1 ARG A 27 6.046 8.784 -13.001 1.00 0.00 N ATOM 390 NH2 ARG A 27 7.073 6.856 -12.298 1.00 0.00 N ATOM 0 H ARG A 27 2.810 6.728 -8.806 1.00 0.00 H new ATOM 0 HA ARG A 27 1.248 8.917 -9.932 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.551 6.392 -10.904 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.201 7.023 -11.827 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.250 7.885 -12.774 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.385 9.214 -12.027 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.492 9.607 -11.170 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.853 8.579 -9.903 1.00 0.00 H new ATOM 0 HE ARG A 27 5.305 6.850 -10.547 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.310 9.483 -12.897 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.729 8.871 -13.753 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.128 6.069 -11.652 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.755 6.946 -13.051 1.00 0.00 H new ATOM 404 N LYS A 28 -0.916 7.466 -10.580 1.00 0.00 N ATOM 405 CA LYS A 28 -2.270 6.930 -10.504 1.00 0.00 C ATOM 406 C LYS A 28 -2.270 5.423 -10.738 1.00 0.00 C ATOM 407 O LYS A 28 -1.622 4.927 -11.659 1.00 0.00 O ATOM 408 CB LYS A 28 -3.171 7.617 -11.531 1.00 0.00 C ATOM 409 CG LYS A 28 -4.638 7.245 -11.398 1.00 0.00 C ATOM 410 CD LYS A 28 -5.530 8.212 -12.160 1.00 0.00 C ATOM 411 CE LYS A 28 -6.979 7.750 -12.162 1.00 0.00 C ATOM 412 NZ LYS A 28 -7.873 8.731 -12.837 1.00 0.00 N ATOM 0 H LYS A 28 -0.736 8.040 -11.403 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.657 7.125 -9.504 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.068 8.697 -11.428 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.829 7.359 -12.533 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.793 6.233 -11.773 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.919 7.242 -10.345 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.463 9.202 -11.709 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.175 8.304 -13.186 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.052 6.786 -12.665 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.314 7.600 -11.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.852 8.380 -12.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.823 9.644 -12.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.570 8.855 -13.824 1.00 0.00 H new ATOM 426 N ASN A 29 -3.003 4.698 -9.898 1.00 0.00 N ATOM 427 CA ASN A 29 -3.088 3.246 -10.013 1.00 0.00 C ATOM 428 C ASN A 29 -1.715 2.605 -9.837 1.00 0.00 C ATOM 429 O ASN A 29 -1.349 1.685 -10.568 1.00 0.00 O ATOM 430 CB ASN A 29 -3.674 2.857 -11.373 1.00 0.00 C ATOM 431 CG ASN A 29 -5.189 2.794 -11.354 1.00 0.00 C ATOM 432 OD1 ASN A 29 -5.784 2.167 -10.477 1.00 0.00 O ATOM 433 ND2 ASN A 29 -5.820 3.445 -12.323 1.00 0.00 N ATOM 0 H ASN A 29 -3.547 5.092 -9.130 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.744 2.881 -9.223 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.353 3.579 -12.124 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.277 1.887 -11.673 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.839 3.439 -12.362 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.286 3.952 -13.029 1.00 0.00 H new ATOM 440 N ASP A 30 -0.962 3.096 -8.859 1.00 0.00 N ATOM 441 CA ASP A 30 0.370 2.571 -8.583 1.00 0.00 C ATOM 442 C ASP A 30 0.384 1.786 -7.275 1.00 0.00 C ATOM 443 O ASP A 30 -0.081 2.273 -6.242 1.00 0.00 O ATOM 444 CB ASP A 30 1.389 3.708 -8.520 1.00 0.00 C ATOM 445 CG ASP A 30 1.717 4.267 -9.890 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.786 4.729 -10.582 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.906 4.244 -10.271 1.00 0.00 O ATOM 0 H ASP A 30 -1.251 3.857 -8.244 1.00 0.00 H new ATOM 0 HA ASP A 30 0.642 1.896 -9.395 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.000 4.507 -7.889 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.304 3.347 -8.050 1.00 0.00 H new ATOM 452 N ILE A 31 0.917 0.569 -7.325 1.00 0.00 N ATOM 453 CA ILE A 31 0.992 -0.282 -6.143 1.00 0.00 C ATOM 454 C ILE A 31 2.195 0.082 -5.279 1.00 0.00 C ATOM 455 O ILE A 31 3.325 0.143 -5.765 1.00 0.00 O ATOM 456 CB ILE A 31 1.080 -1.770 -6.527 1.00 0.00 C ATOM 457 CG1 ILE A 31 -0.113 -2.165 -7.401 1.00 0.00 C ATOM 458 CG2 ILE A 31 1.138 -2.636 -5.278 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.443 -1.691 -6.859 1.00 0.00 C ATOM 0 H ILE A 31 1.303 0.150 -8.171 1.00 0.00 H new ATOM 0 HA ILE A 31 0.077 -0.116 -5.575 1.00 0.00 H new ATOM 0 HB ILE A 31 1.994 -1.929 -7.099 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.029 -1.756 -8.401 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.136 -3.250 -7.501 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.200 -3.686 -5.566 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.016 -2.368 -4.690 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.240 -2.476 -4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.242 -2.007 -7.529 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.607 -2.121 -5.871 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.439 -0.603 -6.786 1.00 0.00 H new ATOM 471 N ILE A 32 1.944 0.319 -3.996 1.00 0.00 N ATOM 472 CA ILE A 32 3.006 0.673 -3.063 1.00 0.00 C ATOM 473 C ILE A 32 3.052 -0.297 -1.888 1.00 0.00 C ATOM 474 O ILE A 32 2.016 -0.764 -1.413 1.00 0.00 O ATOM 475 CB ILE A 32 2.829 2.106 -2.525 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.657 3.091 -3.684 1.00 0.00 C ATOM 477 CG2 ILE A 32 4.018 2.497 -1.662 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.852 4.317 -3.318 1.00 0.00 C ATOM 0 H ILE A 32 1.014 0.272 -3.579 1.00 0.00 H new ATOM 0 HA ILE A 32 3.944 0.615 -3.616 1.00 0.00 H new ATOM 0 HB ILE A 32 1.931 2.140 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.641 3.403 -4.034 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.170 2.581 -4.515 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.879 3.512 -1.289 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.099 1.809 -0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.930 2.451 -2.257 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.770 4.971 -4.186 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.855 4.015 -2.996 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.349 4.850 -2.508 1.00 0.00 H new ATOM 490 N THR A 33 4.259 -0.597 -1.422 1.00 0.00 N ATOM 491 CA THR A 33 4.441 -1.512 -0.302 1.00 0.00 C ATOM 492 C THR A 33 4.349 -0.776 1.029 1.00 0.00 C ATOM 493 O THR A 33 5.222 0.022 1.371 1.00 0.00 O ATOM 494 CB THR A 33 5.798 -2.237 -0.381 1.00 0.00 C ATOM 495 OG1 THR A 33 5.790 -3.176 -1.461 1.00 0.00 O ATOM 496 CG2 THR A 33 6.105 -2.957 0.923 1.00 0.00 C ATOM 0 H THR A 33 5.127 -0.219 -1.803 1.00 0.00 H new ATOM 0 HA THR A 33 3.640 -2.249 -0.364 1.00 0.00 H new ATOM 0 HB THR A 33 6.573 -1.491 -0.555 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.657 -3.631 -1.505 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.068 -3.461 0.842 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.141 -2.234 1.738 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.326 -3.692 1.125 1.00 0.00 H new ATOM 504 N ILE A 34 3.285 -1.049 1.779 1.00 0.00 N ATOM 505 CA ILE A 34 3.081 -0.413 3.074 1.00 0.00 C ATOM 506 C ILE A 34 4.119 -0.883 4.087 1.00 0.00 C ATOM 507 O ILE A 34 4.125 -2.046 4.491 1.00 0.00 O ATOM 508 CB ILE A 34 1.672 -0.702 3.627 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.606 -0.276 2.615 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.467 0.014 4.954 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.805 -0.377 3.148 1.00 0.00 C ATOM 0 H ILE A 34 2.552 -1.706 1.511 1.00 0.00 H new ATOM 0 HA ILE A 34 3.189 0.661 2.919 1.00 0.00 H new ATOM 0 HB ILE A 34 1.577 -1.775 3.797 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.798 0.752 2.308 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.694 -0.896 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.467 -0.200 5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.209 -0.333 5.673 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.578 1.089 4.809 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.508 -0.060 2.378 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.015 -1.409 3.428 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.910 0.265 4.023 1.00 0.00 H new ATOM 523 N ILE A 35 4.994 0.030 4.496 1.00 0.00 N ATOM 524 CA ILE A 35 6.035 -0.290 5.464 1.00 0.00 C ATOM 525 C ILE A 35 5.498 -0.227 6.890 1.00 0.00 C ATOM 526 O ILE A 35 5.535 -1.216 7.622 1.00 0.00 O ATOM 527 CB ILE A 35 7.236 0.667 5.337 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.733 0.705 3.891 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.354 0.239 6.275 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.294 -0.613 3.408 1.00 0.00 C ATOM 0 H ILE A 35 5.002 0.997 4.172 1.00 0.00 H new ATOM 0 HA ILE A 35 6.366 -1.306 5.247 1.00 0.00 H new ATOM 0 HB ILE A 35 6.915 1.670 5.618 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.910 1.000 3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.502 1.472 3.800 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.196 0.924 6.174 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.993 0.256 7.303 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.676 -0.771 6.021 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.627 -0.510 2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.139 -0.900 4.034 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.522 -1.380 3.466 1.00 0.00 H new ATOM 542 N SER A 36 4.996 0.942 7.277 1.00 0.00 N ATOM 543 CA SER A 36 4.453 1.136 8.615 1.00 0.00 C ATOM 544 C SER A 36 3.238 2.058 8.580 1.00 0.00 C ATOM 545 O SER A 36 2.877 2.586 7.528 1.00 0.00 O ATOM 546 CB SER A 36 5.522 1.715 9.545 1.00 0.00 C ATOM 547 OG SER A 36 5.193 1.488 10.903 1.00 0.00 O ATOM 0 H SER A 36 4.955 1.769 6.681 1.00 0.00 H new ATOM 0 HA SER A 36 4.139 0.165 8.997 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.488 1.262 9.321 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.623 2.785 9.366 1.00 0.00 H new ATOM 0 HG SER A 36 5.892 1.866 11.477 1.00 0.00 H new ATOM 553 N GLN A 37 2.614 2.248 9.738 1.00 0.00 N ATOM 554 CA GLN A 37 1.440 3.107 9.840 1.00 0.00 C ATOM 555 C GLN A 37 1.616 4.140 10.949 1.00 0.00 C ATOM 556 O GLN A 37 1.045 4.008 12.032 1.00 0.00 O ATOM 557 CB GLN A 37 0.189 2.267 10.103 1.00 0.00 C ATOM 558 CG GLN A 37 -0.082 1.226 9.029 1.00 0.00 C ATOM 559 CD GLN A 37 -1.511 0.720 9.055 1.00 0.00 C ATOM 560 OE1 GLN A 37 -1.986 0.219 10.074 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.206 0.849 7.930 1.00 0.00 N ATOM 0 H GLN A 37 2.901 1.819 10.618 1.00 0.00 H new ATOM 0 HA GLN A 37 1.323 3.634 8.893 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.294 1.765 11.065 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.673 2.929 10.181 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.130 1.656 8.050 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.600 0.386 9.162 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.773 1.270 7.108 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.173 0.527 7.888 1.00 0.00 H new ATOM 570 N LYS A 38 2.410 5.168 10.670 1.00 0.00 N ATOM 571 CA LYS A 38 2.661 6.226 11.644 1.00 0.00 C ATOM 572 C LYS A 38 1.357 6.714 12.265 1.00 0.00 C ATOM 573 O LYS A 38 1.254 6.859 13.484 1.00 0.00 O ATOM 574 CB LYS A 38 3.391 7.396 10.979 1.00 0.00 C ATOM 575 CG LYS A 38 3.657 8.559 11.918 1.00 0.00 C ATOM 576 CD LYS A 38 4.873 8.302 12.793 1.00 0.00 C ATOM 577 CE LYS A 38 5.460 9.600 13.327 1.00 0.00 C ATOM 578 NZ LYS A 38 6.712 9.366 14.099 1.00 0.00 N ATOM 0 H LYS A 38 2.891 5.292 9.779 1.00 0.00 H new ATOM 0 HA LYS A 38 3.289 5.816 12.435 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.340 7.040 10.577 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.799 7.750 10.135 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.811 9.469 11.338 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.783 8.727 12.548 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.593 7.658 13.627 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.630 7.768 12.218 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.666 10.274 12.496 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.727 10.095 13.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.081 10.274 14.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.510 8.743 14.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.420 8.917 13.484 1.00 0.00 H new ATOM 592 N ASP A 39 0.362 6.966 11.422 1.00 0.00 N ATOM 593 CA ASP A 39 -0.936 7.436 11.889 1.00 0.00 C ATOM 594 C ASP A 39 -2.068 6.772 11.109 1.00 0.00 C ATOM 595 O ASP A 39 -1.978 6.601 9.894 1.00 0.00 O ATOM 596 CB ASP A 39 -1.033 8.956 11.755 1.00 0.00 C ATOM 597 CG ASP A 39 0.204 9.663 12.276 1.00 0.00 C ATOM 598 OD1 ASP A 39 0.391 9.697 13.510 1.00 0.00 O ATOM 599 OD2 ASP A 39 0.983 10.178 11.450 1.00 0.00 O ATOM 0 H ASP A 39 0.430 6.852 10.411 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.034 7.165 12.940 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.183 9.217 10.707 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.908 9.311 12.300 1.00 0.00 H new ATOM 604 N GLU A 40 -3.129 6.400 11.818 1.00 0.00 N ATOM 605 CA GLU A 40 -4.277 5.752 11.191 1.00 0.00 C ATOM 606 C GLU A 40 -4.608 6.409 9.855 1.00 0.00 C ATOM 607 O GLU A 40 -4.949 5.731 8.885 1.00 0.00 O ATOM 608 CB GLU A 40 -5.493 5.812 12.117 1.00 0.00 C ATOM 609 CG GLU A 40 -5.300 5.064 13.426 1.00 0.00 C ATOM 610 CD GLU A 40 -6.241 5.541 14.515 1.00 0.00 C ATOM 611 OE1 GLU A 40 -6.126 6.713 14.927 1.00 0.00 O ATOM 612 OE2 GLU A 40 -7.092 4.740 14.954 1.00 0.00 O ATOM 0 H GLU A 40 -3.218 6.536 12.825 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.019 4.709 11.010 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.722 6.855 12.335 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.356 5.398 11.596 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.456 3.998 13.258 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.270 5.186 13.762 1.00 0.00 H new ATOM 619 N HIS A 41 -4.507 7.733 9.811 1.00 0.00 N ATOM 620 CA HIS A 41 -4.797 8.483 8.593 1.00 0.00 C ATOM 621 C HIS A 41 -3.585 8.504 7.667 1.00 0.00 C ATOM 622 O HIS A 41 -3.706 8.263 6.466 1.00 0.00 O ATOM 623 CB HIS A 41 -5.215 9.913 8.937 1.00 0.00 C ATOM 624 CG HIS A 41 -6.589 10.010 9.525 1.00 0.00 C ATOM 625 ND1 HIS A 41 -7.737 9.991 8.765 1.00 0.00 N ATOM 626 CD2 HIS A 41 -6.995 10.126 10.812 1.00 0.00 C ATOM 627 CE1 HIS A 41 -8.790 10.093 9.555 1.00 0.00 C ATOM 628 NE2 HIS A 41 -8.367 10.176 10.802 1.00 0.00 N ATOM 0 H HIS A 41 -4.227 8.310 10.604 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.619 7.986 8.077 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.497 10.333 9.641 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.171 10.523 8.035 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -6.358 10.171 11.683 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -9.821 10.106 9.235 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -8.963 10.263 11.625 1.00 0.00 H new ATOM 637 N CYS A 42 -2.419 8.794 8.233 1.00 0.00 N ATOM 638 CA CYS A 42 -1.184 8.847 7.458 1.00 0.00 C ATOM 639 C CYS A 42 -0.389 7.555 7.611 1.00 0.00 C ATOM 640 O CYS A 42 0.050 7.211 8.709 1.00 0.00 O ATOM 641 CB CYS A 42 -0.332 10.039 7.897 1.00 0.00 C ATOM 642 SG CYS A 42 -1.077 11.648 7.541 1.00 0.00 S ATOM 0 H CYS A 42 -2.302 8.996 9.226 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.449 8.966 6.408 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.147 9.965 8.969 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.637 9.982 7.402 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.296 12.322 6.750 1.00 0.00 H new ATOM 648 N TRP A 43 -0.209 6.842 6.504 1.00 0.00 N ATOM 649 CA TRP A 43 0.532 5.586 6.516 1.00 0.00 C ATOM 650 C TRP A 43 1.886 5.747 5.836 1.00 0.00 C ATOM 651 O TRP A 43 2.207 6.815 5.316 1.00 0.00 O ATOM 652 CB TRP A 43 -0.274 4.488 5.821 1.00 0.00 C ATOM 653 CG TRP A 43 -1.564 4.169 6.516 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.885 4.442 7.816 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.704 3.514 5.948 1.00 0.00 C ATOM 656 NE1 TRP A 43 -3.155 3.996 8.090 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.680 3.423 6.960 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.996 2.996 4.683 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.924 2.836 6.745 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.231 2.413 4.472 1.00 0.00 C ATOM 661 CH2 TRP A 43 -5.183 2.339 5.497 1.00 0.00 C ATOM 0 H TRP A 43 -0.566 7.112 5.588 1.00 0.00 H new ATOM 0 HA TRP A 43 0.700 5.302 7.555 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.487 4.796 4.797 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.332 3.584 5.762 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.236 4.936 8.524 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.631 4.078 8.989 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.270 3.050 3.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.658 2.775 7.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.467 2.007 3.499 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.140 1.881 5.298 1.00 0.00 H new ATOM 672 N VAL A 44 2.677 4.679 5.841 1.00 0.00 N ATOM 673 CA VAL A 44 3.998 4.702 5.223 1.00 0.00 C ATOM 674 C VAL A 44 4.163 3.548 4.239 1.00 0.00 C ATOM 675 O VAL A 44 3.886 2.395 4.565 1.00 0.00 O ATOM 676 CB VAL A 44 5.115 4.624 6.281 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.481 4.587 5.613 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.016 5.795 7.247 1.00 0.00 C ATOM 0 H VAL A 44 2.426 3.786 6.266 1.00 0.00 H new ATOM 0 HA VAL A 44 4.081 5.648 4.688 1.00 0.00 H new ATOM 0 HB VAL A 44 4.990 3.702 6.849 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.258 4.532 6.376 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.546 3.713 4.965 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.620 5.490 5.018 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.813 5.724 7.988 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.115 6.730 6.696 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.049 5.771 7.750 1.00 0.00 H new ATOM 688 N GLY A 45 4.619 3.869 3.032 1.00 0.00 N ATOM 689 CA GLY A 45 4.814 2.850 2.018 1.00 0.00 C ATOM 690 C GLY A 45 6.123 3.017 1.272 1.00 0.00 C ATOM 691 O GLY A 45 6.852 3.982 1.497 1.00 0.00 O ATOM 0 H GLY A 45 4.857 4.817 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.789 1.866 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.988 2.886 1.308 1.00 0.00 H new ATOM 695 N GLU A 46 6.420 2.075 0.381 1.00 0.00 N ATOM 696 CA GLU A 46 7.651 2.124 -0.398 1.00 0.00 C ATOM 697 C GLU A 46 7.359 1.961 -1.887 1.00 0.00 C ATOM 698 O GLU A 46 6.372 1.335 -2.273 1.00 0.00 O ATOM 699 CB GLU A 46 8.617 1.031 0.066 1.00 0.00 C ATOM 700 CG GLU A 46 10.018 1.175 -0.503 1.00 0.00 C ATOM 701 CD GLU A 46 10.736 -0.154 -0.633 1.00 0.00 C ATOM 702 OE1 GLU A 46 10.080 -1.150 -1.002 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.955 -0.198 -0.363 1.00 0.00 O ATOM 0 H GLU A 46 5.826 1.270 0.182 1.00 0.00 H new ATOM 0 HA GLU A 46 8.113 3.099 -0.240 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.673 1.045 1.154 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.216 0.058 -0.220 1.00 0.00 H new ATOM 0 HG2 GLU A 46 9.961 1.650 -1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.600 1.837 0.139 1.00 0.00 H new ATOM 710 N LEU A 47 8.224 2.531 -2.718 1.00 0.00 N ATOM 711 CA LEU A 47 8.061 2.452 -4.166 1.00 0.00 C ATOM 712 C LEU A 47 9.295 2.987 -4.884 1.00 0.00 C ATOM 713 O LEU A 47 9.807 4.054 -4.548 1.00 0.00 O ATOM 714 CB LEU A 47 6.822 3.235 -4.602 1.00 0.00 C ATOM 715 CG LEU A 47 6.380 3.039 -6.054 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.571 1.760 -6.197 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.575 4.239 -6.532 1.00 0.00 C ATOM 0 H LEU A 47 9.046 3.053 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 47 7.934 1.404 -4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.993 2.957 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 47 7.012 4.296 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 47 7.270 2.952 -6.677 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.265 1.637 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.180 0.908 -5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.686 1.816 -5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.269 4.083 -7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.691 4.357 -5.906 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.188 5.138 -6.467 1.00 0.00 H new ATOM 729 N ASN A 48 9.765 2.240 -5.877 1.00 0.00 N ATOM 730 CA ASN A 48 10.940 2.641 -6.645 1.00 0.00 C ATOM 731 C ASN A 48 12.133 2.882 -5.727 1.00 0.00 C ATOM 732 O ASN A 48 12.960 3.758 -5.982 1.00 0.00 O ATOM 733 CB ASN A 48 10.638 3.905 -7.453 1.00 0.00 C ATOM 734 CG ASN A 48 9.596 3.669 -8.528 1.00 0.00 C ATOM 735 OD1 ASN A 48 8.410 4.234 -8.336 1.00 0.00 O flip ATOM 736 ND2 ASN A 48 9.855 2.988 -9.520 1.00 0.00 N flip ATOM 0 H ASN A 48 9.352 1.355 -6.169 1.00 0.00 H new ATOM 0 HA ASN A 48 11.191 1.831 -7.330 1.00 0.00 H new ATOM 0 HB2 ASN A 48 10.290 4.689 -6.780 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.557 4.266 -7.915 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.781 2.573 -9.626 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.144 2.839 -10.236 1.00 0.00 H new ATOM 743 N GLY A 49 12.219 2.099 -4.656 1.00 0.00 N ATOM 744 CA GLY A 49 13.315 2.243 -3.716 1.00 0.00 C ATOM 745 C GLY A 49 13.145 3.443 -2.806 1.00 0.00 C ATOM 746 O GLY A 49 14.056 3.798 -2.057 1.00 0.00 O ATOM 0 H GLY A 49 11.548 1.367 -4.423 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.391 1.340 -3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 49 14.251 2.338 -4.266 1.00 0.00 H new ATOM 750 N LEU A 50 11.977 4.072 -2.871 1.00 0.00 N ATOM 751 CA LEU A 50 11.691 5.242 -2.049 1.00 0.00 C ATOM 752 C LEU A 50 10.411 5.041 -1.244 1.00 0.00 C ATOM 753 O LEU A 50 9.368 4.686 -1.795 1.00 0.00 O ATOM 754 CB LEU A 50 11.566 6.488 -2.926 1.00 0.00 C ATOM 755 CG LEU A 50 12.443 6.521 -4.176 1.00 0.00 C ATOM 756 CD1 LEU A 50 12.081 7.709 -5.054 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.915 6.570 -3.793 1.00 0.00 C ATOM 0 H LEU A 50 11.212 3.791 -3.485 1.00 0.00 H new ATOM 0 HA LEU A 50 12.519 5.378 -1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.525 6.587 -3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.803 7.361 -2.318 1.00 0.00 H new ATOM 0 HG LEU A 50 12.264 5.608 -4.744 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.717 7.714 -5.939 1.00 0.00 H new ATOM 0 HD12 LEU A 50 11.037 7.632 -5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 50 12.229 8.633 -4.495 1.00 0.00 H new ATOM 0 HD21 LEU A 50 14.525 6.593 -4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 50 14.108 7.465 -3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.168 5.687 -3.207 1.00 0.00 H new ATOM 769 N ARG A 51 10.494 5.275 0.061 1.00 0.00 N ATOM 770 CA ARG A 51 9.344 5.120 0.942 1.00 0.00 C ATOM 771 C ARG A 51 9.135 6.373 1.788 1.00 0.00 C ATOM 772 O ARG A 51 10.055 7.169 1.975 1.00 0.00 O ATOM 773 CB ARG A 51 9.528 3.903 1.850 1.00 0.00 C ATOM 774 CG ARG A 51 10.878 3.861 2.544 1.00 0.00 C ATOM 775 CD ARG A 51 10.789 3.168 3.896 1.00 0.00 C ATOM 776 NE ARG A 51 12.094 3.044 4.536 1.00 0.00 N ATOM 777 CZ ARG A 51 12.656 4.011 5.254 1.00 0.00 C ATOM 778 NH1 ARG A 51 12.029 5.166 5.422 1.00 0.00 N ATOM 779 NH2 ARG A 51 13.847 3.823 5.806 1.00 0.00 N ATOM 0 H ARG A 51 11.348 5.573 0.532 1.00 0.00 H new ATOM 0 HA ARG A 51 8.461 4.969 0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 51 8.741 3.900 2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 51 9.405 2.996 1.258 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.597 3.338 1.913 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.251 4.876 2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.118 3.729 4.547 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.353 2.177 3.767 1.00 0.00 H new ATOM 0 HE ARG A 51 12.603 2.167 4.426 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.112 5.315 5.000 1.00 0.00 H new ATOM 0 HH12 ARG A 51 12.463 5.906 5.974 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.333 2.935 5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 51 14.277 4.566 6.357 1.00 0.00 H new ATOM 793 N GLY A 52 7.920 6.541 2.298 1.00 0.00 N ATOM 794 CA GLY A 52 7.612 7.697 3.119 1.00 0.00 C ATOM 795 C GLY A 52 6.164 7.723 3.566 1.00 0.00 C ATOM 796 O GLY A 52 5.417 6.776 3.325 1.00 0.00 O ATOM 0 H GLY A 52 7.142 5.896 2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.260 7.699 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.832 8.606 2.559 1.00 0.00 H new ATOM 800 N TRP A 53 5.768 8.808 4.222 1.00 0.00 N ATOM 801 CA TRP A 53 4.399 8.952 4.707 1.00 0.00 C ATOM 802 C TRP A 53 3.486 9.479 3.607 1.00 0.00 C ATOM 803 O TRP A 53 3.941 10.124 2.662 1.00 0.00 O ATOM 804 CB TRP A 53 4.361 9.889 5.914 1.00 0.00 C ATOM 805 CG TRP A 53 4.328 11.340 5.539 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.403 12.159 5.340 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.164 12.142 5.316 1.00 0.00 C ATOM 808 NE1 TRP A 53 4.977 13.423 5.009 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.607 13.440 4.987 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.790 11.893 5.361 1.00 0.00 C ATOM 811 CZ2 TRP A 53 2.725 14.479 4.706 1.00 0.00 C ATOM 812 CZ3 TRP A 53 0.915 12.925 5.083 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.386 14.205 4.758 1.00 0.00 C ATOM 0 H TRP A 53 6.375 9.601 4.430 1.00 0.00 H new ATOM 0 HA TRP A 53 4.040 7.968 5.010 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.483 9.657 6.517 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.235 9.702 6.538 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.436 11.857 5.430 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.583 14.220 4.812 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.418 10.910 5.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.085 15.466 4.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.149 12.743 5.117 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.677 14.991 4.544 1.00 0.00 H new ATOM 824 N PHE A 54 2.193 9.202 3.735 1.00 0.00 N ATOM 825 CA PHE A 54 1.213 9.648 2.751 1.00 0.00 C ATOM 826 C PHE A 54 -0.208 9.388 3.241 1.00 0.00 C ATOM 827 O PHE A 54 -0.464 8.473 4.024 1.00 0.00 O ATOM 828 CB PHE A 54 1.442 8.940 1.415 1.00 0.00 C ATOM 829 CG PHE A 54 1.172 7.463 1.464 1.00 0.00 C ATOM 830 CD1 PHE A 54 -0.129 6.985 1.526 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.216 6.552 1.453 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.381 5.627 1.571 1.00 0.00 C ATOM 833 CE2 PHE A 54 1.969 5.193 1.497 1.00 0.00 C ATOM 834 CZ PHE A 54 0.669 4.731 1.557 1.00 0.00 C ATOM 0 H PHE A 54 1.799 8.670 4.511 1.00 0.00 H new ATOM 0 HA PHE A 54 1.339 10.722 2.611 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.801 9.393 0.658 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.472 9.102 1.099 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.954 7.682 1.539 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.235 6.908 1.410 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.398 5.267 1.617 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.792 4.493 1.484 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.474 3.669 1.593 1.00 0.00 H new ATOM 844 N PRO A 55 -1.156 10.211 2.769 1.00 0.00 N ATOM 845 CA PRO A 55 -2.568 10.091 3.145 1.00 0.00 C ATOM 846 C PRO A 55 -3.221 8.844 2.556 1.00 0.00 C ATOM 847 O PRO A 55 -3.409 8.745 1.344 1.00 0.00 O ATOM 848 CB PRO A 55 -3.201 11.354 2.557 1.00 0.00 C ATOM 849 CG PRO A 55 -2.311 11.731 1.423 1.00 0.00 C ATOM 850 CD PRO A 55 -0.923 11.324 1.833 1.00 0.00 C ATOM 0 HA PRO A 55 -2.696 9.996 4.223 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.219 11.165 2.216 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.257 12.151 3.298 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.611 11.224 0.506 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.362 12.802 1.227 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.327 11.010 0.976 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.388 12.145 2.310 1.00 0.00 H new ATOM 858 N ALA A 56 -3.563 7.896 3.421 1.00 0.00 N ATOM 859 CA ALA A 56 -4.196 6.657 2.987 1.00 0.00 C ATOM 860 C ALA A 56 -5.406 6.941 2.102 1.00 0.00 C ATOM 861 O ALA A 56 -5.656 6.231 1.129 1.00 0.00 O ATOM 862 CB ALA A 56 -4.604 5.822 4.191 1.00 0.00 C ATOM 0 H ALA A 56 -3.412 7.962 4.428 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.472 6.094 2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.075 4.900 3.851 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.721 5.581 4.783 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.308 6.386 4.803 1.00 0.00 H new ATOM 868 N LYS A 57 -6.156 7.982 2.449 1.00 0.00 N ATOM 869 CA LYS A 57 -7.340 8.360 1.687 1.00 0.00 C ATOM 870 C LYS A 57 -7.020 8.466 0.200 1.00 0.00 C ATOM 871 O LYS A 57 -7.840 8.117 -0.649 1.00 0.00 O ATOM 872 CB LYS A 57 -7.895 9.691 2.197 1.00 0.00 C ATOM 873 CG LYS A 57 -6.917 10.846 2.072 1.00 0.00 C ATOM 874 CD LYS A 57 -7.565 12.170 2.443 1.00 0.00 C ATOM 875 CE LYS A 57 -6.523 13.231 2.762 1.00 0.00 C ATOM 876 NZ LYS A 57 -5.818 12.946 4.044 1.00 0.00 N ATOM 0 H LYS A 57 -5.964 8.579 3.254 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.093 7.583 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.802 9.933 1.643 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.180 9.579 3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.057 10.667 2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.542 10.897 1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.194 12.512 1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.217 12.028 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.796 13.282 1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.004 14.207 2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.140 13.709 4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.512 12.888 4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.310 12.042 3.967 1.00 0.00 H new ATOM 890 N PHE A 58 -5.820 8.948 -0.109 1.00 0.00 N ATOM 891 CA PHE A 58 -5.391 9.101 -1.495 1.00 0.00 C ATOM 892 C PHE A 58 -5.253 7.741 -2.172 1.00 0.00 C ATOM 893 O PHE A 58 -5.408 7.622 -3.388 1.00 0.00 O ATOM 894 CB PHE A 58 -4.060 9.853 -1.559 1.00 0.00 C ATOM 895 CG PHE A 58 -4.219 11.343 -1.664 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.620 12.090 -0.568 1.00 0.00 C ATOM 897 CD2 PHE A 58 -3.968 11.997 -2.862 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.767 13.461 -0.663 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.114 13.368 -2.962 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.513 14.100 -1.861 1.00 0.00 C ATOM 0 H PHE A 58 -5.128 9.239 0.581 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.150 9.677 -2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.477 9.620 -0.668 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.490 9.495 -2.416 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.820 11.595 0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.655 11.429 -3.725 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.080 14.032 0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.916 13.866 -3.900 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.626 15.171 -1.937 1.00 0.00 H new ATOM 910 N VAL A 59 -4.960 6.716 -1.377 1.00 0.00 N ATOM 911 CA VAL A 59 -4.799 5.364 -1.899 1.00 0.00 C ATOM 912 C VAL A 59 -5.899 4.443 -1.383 1.00 0.00 C ATOM 913 O VAL A 59 -6.695 4.829 -0.528 1.00 0.00 O ATOM 914 CB VAL A 59 -3.429 4.774 -1.519 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.313 5.741 -1.881 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.390 4.430 -0.037 1.00 0.00 C ATOM 0 H VAL A 59 -4.829 6.797 -0.369 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.866 5.433 -2.985 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.278 3.855 -2.085 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.352 5.307 -1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.331 5.932 -2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.455 6.679 -1.344 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.414 4.014 0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.562 5.332 0.550 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.165 3.697 0.187 1.00 0.00 H new ATOM 926 N GLU A 60 -5.935 3.221 -1.906 1.00 0.00 N ATOM 927 CA GLU A 60 -6.938 2.244 -1.497 1.00 0.00 C ATOM 928 C GLU A 60 -6.279 0.933 -1.077 1.00 0.00 C ATOM 929 O GLU A 60 -5.335 0.467 -1.715 1.00 0.00 O ATOM 930 CB GLU A 60 -7.927 1.988 -2.636 1.00 0.00 C ATOM 931 CG GLU A 60 -9.235 1.367 -2.177 1.00 0.00 C ATOM 932 CD GLU A 60 -9.853 2.106 -1.006 1.00 0.00 C ATOM 933 OE1 GLU A 60 -10.018 3.339 -1.104 1.00 0.00 O ATOM 934 OE2 GLU A 60 -10.169 1.450 0.008 1.00 0.00 O ATOM 0 H GLU A 60 -5.282 2.884 -2.613 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.478 2.651 -0.642 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.139 2.931 -3.141 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.461 1.331 -3.370 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.940 1.358 -3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.061 0.329 -1.895 1.00 0.00 H new ATOM 941 N VAL A 61 -6.784 0.344 0.002 1.00 0.00 N ATOM 942 CA VAL A 61 -6.246 -0.913 0.508 1.00 0.00 C ATOM 943 C VAL A 61 -6.588 -2.071 -0.423 1.00 0.00 C ATOM 944 O VAL A 61 -7.567 -2.015 -1.170 1.00 0.00 O ATOM 945 CB VAL A 61 -6.784 -1.226 1.917 1.00 0.00 C ATOM 946 CG1 VAL A 61 -6.216 -2.543 2.426 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.460 -0.090 2.874 1.00 0.00 C ATOM 0 H VAL A 61 -7.565 0.717 0.542 1.00 0.00 H new ATOM 0 HA VAL A 61 -5.163 -0.798 0.557 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.868 -1.325 1.860 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -6.607 -2.747 3.423 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -6.504 -3.349 1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -5.129 -2.478 2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.847 -0.327 3.865 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.379 0.043 2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.921 0.830 2.515 1.00 0.00 H new ATOM 957 N LEU A 62 -5.776 -3.122 -0.374 1.00 0.00 N ATOM 958 CA LEU A 62 -5.990 -4.296 -1.213 1.00 0.00 C ATOM 959 C LEU A 62 -5.719 -5.579 -0.434 1.00 0.00 C ATOM 960 O LEU A 62 -4.583 -5.856 -0.053 1.00 0.00 O ATOM 961 CB LEU A 62 -5.091 -4.235 -2.449 1.00 0.00 C ATOM 962 CG LEU A 62 -4.756 -2.836 -2.968 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.427 -2.845 -3.706 1.00 0.00 C ATOM 964 CD2 LEU A 62 -5.867 -2.323 -3.872 1.00 0.00 C ATOM 0 H LEU A 62 -4.963 -3.185 0.239 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.033 -4.300 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.157 -4.749 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.573 -4.793 -3.252 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.669 -2.163 -2.115 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.205 -1.841 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.637 -3.169 -3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.485 -3.531 -4.551 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.612 -1.326 -4.232 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.985 -2.996 -4.721 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.801 -2.278 -3.311 1.00 0.00 H new