USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 488 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 6 GLN : amide:sc= 0.864 K(o=1.5,f=0.43) USER MOD Set 1.2: A 72 SER OG : rot 160:sc= 0.655 USER MOD Single : A 5 GLN : amide:sc= 0.792 K(o=0.79,f=-3.9!) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= -0.0763 (180deg=-0.411) USER MOD Single : A 8 GLN : amide:sc= 0.81 K(o=0.81,f=-6!) USER MOD Single : A 12 SER OG : rot -177:sc= 0.815 USER MOD Single : A 13 ASN : amide:sc= -0.131 K(o=-0.13,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 84:sc= 1.4 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -1.6! C(o=-1.6!,f=-3.2!) USER MOD Single : A 51 LYS NZ :NH3+ 170:sc= -0.0012 (180deg=-0.0987) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.0536 K(o=-0.054,f=-0.63) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 59 GLN : amide:sc= 1 K(o=1,f=-5.2!) USER MOD Single : A 60 TYR OH : rot 0:sc= -0.953 USER MOD Single : A 61 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.18) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc=0.000689 USER MOD Single : A 83 SER OG : rot 50:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.807 -12.563 -4.436 1.00 0.00 N ATOM 64 CA GLN A 5 4.957 -11.748 -4.767 1.00 0.00 C ATOM 65 C GLN A 5 5.170 -10.718 -3.675 1.00 0.00 C ATOM 66 O GLN A 5 4.349 -9.818 -3.483 1.00 0.00 O ATOM 67 CB GLN A 5 4.753 -11.069 -6.122 1.00 0.00 C ATOM 68 CG GLN A 5 4.495 -12.052 -7.255 1.00 0.00 C ATOM 69 CD GLN A 5 4.111 -11.375 -8.556 1.00 0.00 C ATOM 70 OE1 GLN A 5 3.502 -10.303 -8.564 1.00 0.00 O ATOM 71 NE2 GLN A 5 4.468 -11.994 -9.668 1.00 0.00 N ATOM 0 HA GLN A 5 5.843 -12.379 -4.838 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.913 -10.378 -6.052 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.636 -10.475 -6.359 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.389 -12.654 -7.416 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.699 -12.736 -6.960 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.971 -12.880 -9.620 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.240 -11.586 -10.575 1.00 0.00 H new ATOM 80 N GLN A 6 6.259 -10.871 -2.944 1.00 0.00 N ATOM 81 CA GLN A 6 6.554 -9.994 -1.828 1.00 0.00 C ATOM 82 C GLN A 6 7.822 -9.203 -2.083 1.00 0.00 C ATOM 83 O GLN A 6 8.881 -9.775 -2.348 1.00 0.00 O ATOM 84 CB GLN A 6 6.692 -10.796 -0.533 1.00 0.00 C ATOM 85 CG GLN A 6 5.382 -11.379 -0.028 1.00 0.00 C ATOM 86 CD GLN A 6 5.552 -12.167 1.256 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.592 -12.783 1.490 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.539 -12.136 2.109 1.00 0.00 N ATOM 0 H GLN A 6 6.956 -11.598 -3.105 1.00 0.00 H new ATOM 0 HA GLN A 6 5.723 -9.296 -1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.402 -11.608 -0.693 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.113 -10.152 0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.669 -10.571 0.137 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.958 -12.027 -0.795 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.694 -11.614 1.878 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.604 -12.634 2.997 1.00 0.00 H new ATOM 97 N LYS A 7 7.703 -7.891 -2.022 1.00 0.00 N ATOM 98 CA LYS A 7 8.855 -7.017 -2.144 1.00 0.00 C ATOM 99 C LYS A 7 8.682 -5.840 -1.199 1.00 0.00 C ATOM 100 O LYS A 7 7.557 -5.452 -0.890 1.00 0.00 O ATOM 101 CB LYS A 7 9.015 -6.519 -3.583 1.00 0.00 C ATOM 102 CG LYS A 7 10.395 -5.950 -3.867 1.00 0.00 C ATOM 103 CD LYS A 7 10.487 -5.360 -5.263 1.00 0.00 C ATOM 104 CE LYS A 7 11.927 -5.061 -5.640 1.00 0.00 C ATOM 105 NZ LYS A 7 12.737 -6.301 -5.758 1.00 0.00 N ATOM 0 H LYS A 7 6.817 -7.405 -1.888 1.00 0.00 H new ATOM 0 HA LYS A 7 9.754 -7.574 -1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.820 -7.342 -4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.265 -5.753 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.629 -5.180 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.142 -6.736 -3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.057 -6.056 -5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.898 -4.444 -5.313 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.950 -4.521 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.371 -4.407 -4.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.577 -6.113 -6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.036 -6.612 -4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.166 -7.047 -6.204 1.00 0.00 H new ATOM 119 N GLN A 8 9.787 -5.297 -0.723 1.00 0.00 N ATOM 120 CA GLN A 8 9.745 -4.175 0.195 1.00 0.00 C ATOM 121 C GLN A 8 9.454 -2.885 -0.558 1.00 0.00 C ATOM 122 O GLN A 8 10.096 -2.585 -1.570 1.00 0.00 O ATOM 123 CB GLN A 8 11.059 -4.059 0.974 1.00 0.00 C ATOM 124 CG GLN A 8 11.423 -5.321 1.744 1.00 0.00 C ATOM 125 CD GLN A 8 12.276 -6.294 0.944 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.224 -6.335 -0.287 1.00 0.00 O ATOM 127 NE2 GLN A 8 13.056 -7.098 1.644 1.00 0.00 N ATOM 0 H GLN A 8 10.727 -5.616 -0.958 1.00 0.00 H new ATOM 0 HA GLN A 8 8.941 -4.348 0.911 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.864 -3.822 0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.986 -3.225 1.672 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.958 -5.042 2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.508 -5.824 2.056 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.072 -7.034 2.662 1.00 0.00 H new ATOM 0 HE22 GLN A 8 13.642 -7.783 1.167 1.00 0.00 H new ATOM 136 N VAL A 9 8.476 -2.141 -0.072 1.00 0.00 N ATOM 137 CA VAL A 9 8.059 -0.901 -0.704 1.00 0.00 C ATOM 138 C VAL A 9 7.981 0.226 0.316 1.00 0.00 C ATOM 139 O VAL A 9 8.101 0.000 1.523 1.00 0.00 O ATOM 140 CB VAL A 9 6.682 -1.040 -1.392 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.754 -2.013 -2.559 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.621 -1.477 -0.391 1.00 0.00 C ATOM 0 H VAL A 9 7.950 -2.378 0.769 1.00 0.00 H new ATOM 0 HA VAL A 9 8.809 -0.669 -1.460 1.00 0.00 H new ATOM 0 HB VAL A 9 6.400 -0.063 -1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.773 -2.094 -3.027 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.476 -1.651 -3.291 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.065 -2.993 -2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.660 -1.569 -0.896 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.899 -2.440 0.037 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.544 -0.735 0.404 1.00 0.00 H new ATOM 152 N VAL A 10 7.789 1.436 -0.179 1.00 0.00 N ATOM 153 CA VAL A 10 7.616 2.600 0.675 1.00 0.00 C ATOM 154 C VAL A 10 6.179 3.101 0.609 1.00 0.00 C ATOM 155 O VAL A 10 5.664 3.374 -0.475 1.00 0.00 O ATOM 156 CB VAL A 10 8.556 3.756 0.261 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.345 4.977 1.146 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.007 3.316 0.307 1.00 0.00 C ATOM 0 H VAL A 10 7.749 1.640 -1.178 1.00 0.00 H new ATOM 0 HA VAL A 10 7.861 2.288 1.690 1.00 0.00 H new ATOM 0 HB VAL A 10 8.311 4.031 -0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.019 5.774 0.833 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.313 5.317 1.056 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.552 4.714 2.184 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.649 4.146 0.012 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.261 3.004 1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.156 2.481 -0.378 1.00 0.00 H new ATOM 168 N VAL A 11 5.529 3.191 1.762 1.00 0.00 N ATOM 169 CA VAL A 11 4.242 3.863 1.851 1.00 0.00 C ATOM 170 C VAL A 11 4.481 5.366 1.799 1.00 0.00 C ATOM 171 O VAL A 11 4.763 5.998 2.818 1.00 0.00 O ATOM 172 CB VAL A 11 3.487 3.497 3.146 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.100 4.124 3.160 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.398 1.987 3.302 1.00 0.00 C ATOM 0 H VAL A 11 5.871 2.809 2.644 1.00 0.00 H new ATOM 0 HA VAL A 11 3.621 3.540 1.015 1.00 0.00 H new ATOM 0 HB VAL A 11 4.046 3.897 3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.587 3.852 4.082 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.190 5.209 3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.528 3.761 2.306 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.862 1.747 4.221 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.865 1.564 2.450 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.402 1.566 3.347 1.00 0.00 H new ATOM 184 N SER A 12 4.399 5.917 0.601 1.00 0.00 N ATOM 185 CA SER A 12 4.843 7.277 0.349 1.00 0.00 C ATOM 186 C SER A 12 3.806 8.321 0.745 1.00 0.00 C ATOM 187 O SER A 12 4.091 9.207 1.553 1.00 0.00 O ATOM 188 CB SER A 12 5.206 7.419 -1.128 1.00 0.00 C ATOM 189 OG SER A 12 4.202 6.844 -1.945 1.00 0.00 O ATOM 0 H SER A 12 4.026 5.439 -0.219 1.00 0.00 H new ATOM 0 HA SER A 12 5.718 7.462 0.973 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.327 8.473 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.162 6.933 -1.321 1.00 0.00 H new ATOM 0 HG SER A 12 4.472 6.902 -2.885 1.00 0.00 H new ATOM 195 N ASN A 13 2.611 8.228 0.183 1.00 0.00 N ATOM 196 CA ASN A 13 1.610 9.265 0.390 1.00 0.00 C ATOM 197 C ASN A 13 0.198 8.721 0.205 1.00 0.00 C ATOM 198 O ASN A 13 -0.014 7.738 -0.510 1.00 0.00 O ATOM 199 CB ASN A 13 1.855 10.413 -0.597 1.00 0.00 C ATOM 200 CG ASN A 13 0.972 11.619 -0.337 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.651 11.935 0.812 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.557 12.288 -1.402 1.00 0.00 N ATOM 0 H ASN A 13 2.312 7.456 -0.413 1.00 0.00 H new ATOM 0 HA ASN A 13 1.699 9.627 1.414 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.900 10.716 -0.540 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.682 10.055 -1.612 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.052 13.099 -1.290 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.846 11.993 -2.334 1.00 0.00 H new ATOM 209 N LYS A 14 -0.760 9.361 0.862 1.00 0.00 N ATOM 210 CA LYS A 14 -2.165 9.038 0.675 1.00 0.00 C ATOM 211 C LYS A 14 -2.695 9.788 -0.541 1.00 0.00 C ATOM 212 O LYS A 14 -2.272 10.912 -0.819 1.00 0.00 O ATOM 213 CB LYS A 14 -2.977 9.412 1.918 1.00 0.00 C ATOM 214 CG LYS A 14 -2.888 10.886 2.283 1.00 0.00 C ATOM 215 CD LYS A 14 -3.776 11.226 3.468 1.00 0.00 C ATOM 216 CE LYS A 14 -3.627 12.683 3.873 1.00 0.00 C ATOM 217 NZ LYS A 14 -4.472 13.024 5.044 1.00 0.00 N ATOM 0 H LYS A 14 -0.587 10.110 1.532 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.264 7.964 0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.022 9.150 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.629 8.816 2.762 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.855 11.141 2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.179 11.492 1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.816 11.022 3.215 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.521 10.584 4.312 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.583 12.889 4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.897 13.322 3.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.340 14.027 5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.471 12.852 4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.198 12.433 5.854 1.00 0.00 H new ATOM 231 N ARG A 15 -3.610 9.174 -1.263 1.00 0.00 N ATOM 232 CA ARG A 15 -4.133 9.773 -2.478 1.00 0.00 C ATOM 233 C ARG A 15 -5.643 9.580 -2.539 1.00 0.00 C ATOM 234 O ARG A 15 -6.191 8.741 -1.823 1.00 0.00 O ATOM 235 CB ARG A 15 -3.451 9.142 -3.696 1.00 0.00 C ATOM 236 CG ARG A 15 -3.266 10.098 -4.863 1.00 0.00 C ATOM 237 CD ARG A 15 -2.443 9.469 -5.977 1.00 0.00 C ATOM 238 NE ARG A 15 -1.175 8.924 -5.486 1.00 0.00 N ATOM 239 CZ ARG A 15 0.011 9.147 -6.054 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.107 9.925 -7.127 1.00 0.00 N ATOM 241 NH2 ARG A 15 1.098 8.590 -5.537 1.00 0.00 N ATOM 0 H ARG A 15 -4.007 8.263 -1.032 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.924 10.843 -2.480 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.476 8.758 -3.396 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.041 8.288 -4.029 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.241 10.392 -5.252 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.775 11.007 -4.515 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.020 8.674 -6.449 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.243 10.216 -6.745 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.201 8.334 -4.654 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.729 10.356 -7.521 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.017 10.091 -7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.023 7.996 -4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.009 8.755 -5.965 1.00 0.00 H new ATOM 255 N GLU A 16 -6.310 10.374 -3.364 1.00 0.00 N ATOM 256 CA GLU A 16 -7.750 10.253 -3.537 1.00 0.00 C ATOM 257 C GLU A 16 -8.141 10.573 -4.974 1.00 0.00 C ATOM 258 O GLU A 16 -8.177 11.739 -5.377 1.00 0.00 O ATOM 259 CB GLU A 16 -8.497 11.186 -2.579 1.00 0.00 C ATOM 260 CG GLU A 16 -10.009 11.009 -2.617 1.00 0.00 C ATOM 261 CD GLU A 16 -10.745 12.076 -1.833 1.00 0.00 C ATOM 262 OE1 GLU A 16 -10.777 11.995 -0.587 1.00 0.00 O ATOM 263 OE2 GLU A 16 -11.287 13.013 -2.459 1.00 0.00 O ATOM 0 H GLU A 16 -5.877 11.109 -3.924 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.029 9.224 -3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.144 11.010 -1.563 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.253 12.219 -2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.347 11.028 -3.653 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.266 10.028 -2.216 1.00 0.00 H new ATOM 270 N LYS A 17 -8.379 9.536 -5.755 1.00 0.00 N ATOM 271 CA LYS A 17 -8.892 9.697 -7.103 1.00 0.00 C ATOM 272 C LYS A 17 -10.376 9.350 -7.134 1.00 0.00 C ATOM 273 O LYS A 17 -10.786 8.317 -6.601 1.00 0.00 O ATOM 274 CB LYS A 17 -8.114 8.814 -8.084 1.00 0.00 C ATOM 275 CG LYS A 17 -6.651 9.205 -8.227 1.00 0.00 C ATOM 276 CD LYS A 17 -6.505 10.608 -8.793 1.00 0.00 C ATOM 277 CE LYS A 17 -5.046 11.004 -8.942 1.00 0.00 C ATOM 278 NZ LYS A 17 -4.898 12.340 -9.576 1.00 0.00 N ATOM 0 H LYS A 17 -8.224 8.567 -5.477 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.765 10.736 -7.408 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.174 7.777 -7.753 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.592 8.864 -9.062 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.161 9.151 -7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.145 8.493 -8.879 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.998 10.662 -9.764 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.010 11.319 -8.139 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.570 11.012 -7.962 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.526 10.257 -9.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.888 12.574 -9.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.330 12.325 -10.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.372 13.057 -8.990 1.00 0.00 H new ATOM 580 N ARG A 37 -13.013 6.017 0.361 1.00 0.00 N ATOM 581 CA ARG A 37 -11.999 5.000 0.126 1.00 0.00 C ATOM 582 C ARG A 37 -10.660 5.663 -0.158 1.00 0.00 C ATOM 583 O ARG A 37 -10.338 5.963 -1.307 1.00 0.00 O ATOM 584 CB ARG A 37 -12.382 4.067 -1.032 1.00 0.00 C ATOM 585 CG ARG A 37 -13.496 3.076 -0.708 1.00 0.00 C ATOM 586 CD ARG A 37 -14.854 3.753 -0.610 1.00 0.00 C ATOM 587 NE ARG A 37 -15.941 2.790 -0.449 1.00 0.00 N ATOM 588 CZ ARG A 37 -16.958 2.664 -1.301 1.00 0.00 C ATOM 589 NH1 ARG A 37 -17.043 3.452 -2.367 1.00 0.00 N ATOM 590 NH2 ARG A 37 -17.896 1.753 -1.083 1.00 0.00 N ATOM 0 HA ARG A 37 -11.923 4.391 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.690 4.674 -1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.497 3.510 -1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.530 2.306 -1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.272 2.575 0.234 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.854 4.443 0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.027 4.347 -1.507 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.920 2.176 0.366 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.327 4.159 -2.537 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.824 3.350 -3.015 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.839 1.149 -0.263 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.674 1.656 -1.735 1.00 0.00 H new ATOM 604 N TYR A 38 -9.905 5.913 0.903 1.00 0.00 N ATOM 605 CA TYR A 38 -8.609 6.565 0.792 1.00 0.00 C ATOM 606 C TYR A 38 -7.591 5.610 0.189 1.00 0.00 C ATOM 607 O TYR A 38 -7.569 4.429 0.517 1.00 0.00 O ATOM 608 CB TYR A 38 -8.129 7.042 2.165 1.00 0.00 C ATOM 609 CG TYR A 38 -9.069 8.020 2.831 1.00 0.00 C ATOM 610 CD1 TYR A 38 -8.988 9.381 2.568 1.00 0.00 C ATOM 611 CD2 TYR A 38 -10.038 7.580 3.725 1.00 0.00 C ATOM 612 CE1 TYR A 38 -9.845 10.277 3.178 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.900 8.469 4.336 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.799 9.815 4.060 1.00 0.00 C ATOM 615 OH TYR A 38 -11.652 10.703 4.675 1.00 0.00 O ATOM 0 H TYR A 38 -10.171 5.671 1.858 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.714 7.431 0.139 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.998 6.177 2.815 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.150 7.509 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.243 9.745 1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.118 6.526 3.945 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.768 11.333 2.965 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.649 8.111 5.027 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.264 10.214 5.265 1.00 0.00 H new ATOM 625 N GLU A 39 -6.744 6.130 -0.676 1.00 0.00 N ATOM 626 CA GLU A 39 -5.780 5.307 -1.381 1.00 0.00 C ATOM 627 C GLU A 39 -4.391 5.486 -0.787 1.00 0.00 C ATOM 628 O GLU A 39 -4.046 6.561 -0.290 1.00 0.00 O ATOM 629 CB GLU A 39 -5.750 5.683 -2.862 1.00 0.00 C ATOM 630 CG GLU A 39 -7.093 5.536 -3.550 1.00 0.00 C ATOM 631 CD GLU A 39 -7.052 5.970 -4.998 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.636 5.160 -5.854 1.00 0.00 O ATOM 633 OE2 GLU A 39 -7.446 7.117 -5.284 1.00 0.00 O ATOM 0 H GLU A 39 -6.703 7.122 -0.909 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.080 4.264 -1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.411 6.714 -2.960 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.018 5.057 -3.373 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.414 4.496 -3.495 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.837 6.128 -3.017 1.00 0.00 H new ATOM 640 N ALA A 40 -3.603 4.429 -0.843 1.00 0.00 N ATOM 641 CA ALA A 40 -2.241 4.465 -0.345 1.00 0.00 C ATOM 642 C ALA A 40 -1.269 4.186 -1.479 1.00 0.00 C ATOM 643 O ALA A 40 -1.475 3.264 -2.271 1.00 0.00 O ATOM 644 CB ALA A 40 -2.056 3.460 0.780 1.00 0.00 C ATOM 0 H ALA A 40 -3.885 3.529 -1.231 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.038 5.459 0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.028 3.502 1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.737 3.699 1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.270 2.457 0.411 1.00 0.00 H new ATOM 650 N SER A 41 -0.231 4.998 -1.567 1.00 0.00 N ATOM 651 CA SER A 41 0.757 4.851 -2.621 1.00 0.00 C ATOM 652 C SER A 41 1.930 4.010 -2.135 1.00 0.00 C ATOM 653 O SER A 41 2.632 4.388 -1.193 1.00 0.00 O ATOM 654 CB SER A 41 1.247 6.227 -3.075 1.00 0.00 C ATOM 655 OG SER A 41 0.151 7.100 -3.316 1.00 0.00 O ATOM 0 H SER A 41 -0.050 5.766 -0.921 1.00 0.00 H new ATOM 0 HA SER A 41 0.293 4.344 -3.467 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.898 6.656 -2.313 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.842 6.125 -3.982 1.00 0.00 H new ATOM 0 HG SER A 41 -0.134 7.508 -2.472 1.00 0.00 H new ATOM 661 N PHE A 42 2.117 2.856 -2.753 1.00 0.00 N ATOM 662 CA PHE A 42 3.248 1.998 -2.446 1.00 0.00 C ATOM 663 C PHE A 42 4.302 2.130 -3.533 1.00 0.00 C ATOM 664 O PHE A 42 4.099 1.687 -4.666 1.00 0.00 O ATOM 665 CB PHE A 42 2.802 0.538 -2.315 1.00 0.00 C ATOM 666 CG PHE A 42 1.801 0.309 -1.218 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.218 0.093 0.086 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.443 0.308 -1.491 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.299 -0.120 1.094 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.482 0.095 -0.486 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.053 -0.119 0.809 1.00 0.00 C ATOM 0 H PHE A 42 1.496 2.490 -3.475 1.00 0.00 H new ATOM 0 HA PHE A 42 3.674 2.310 -1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.371 0.212 -3.262 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.677 -0.085 -2.132 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.273 0.091 0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.102 0.476 -2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.637 -0.288 2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.538 0.096 -0.713 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.772 -0.285 1.597 1.00 0.00 H new ATOM 681 N LYS A 43 5.423 2.739 -3.192 1.00 0.00 N ATOM 682 CA LYS A 43 6.474 2.980 -4.163 1.00 0.00 C ATOM 683 C LYS A 43 7.522 1.875 -4.109 1.00 0.00 C ATOM 684 O LYS A 43 8.021 1.533 -3.036 1.00 0.00 O ATOM 685 CB LYS A 43 7.155 4.327 -3.905 1.00 0.00 C ATOM 686 CG LYS A 43 8.300 4.599 -4.866 1.00 0.00 C ATOM 687 CD LYS A 43 9.178 5.746 -4.406 1.00 0.00 C ATOM 688 CE LYS A 43 10.402 5.870 -5.296 1.00 0.00 C ATOM 689 NZ LYS A 43 11.370 6.874 -4.787 1.00 0.00 N ATOM 0 H LYS A 43 5.629 3.075 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 43 6.012 2.993 -5.150 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.417 5.125 -3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.531 4.349 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.906 3.699 -4.969 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.897 4.826 -5.853 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.611 6.677 -4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.487 5.584 -3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.894 4.900 -5.371 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.090 6.148 -6.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.188 6.923 -5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.911 7.806 -4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.690 6.597 -3.837 1.00 0.00 H new ATOM 703 N PRO A 44 7.850 1.290 -5.272 1.00 0.00 N ATOM 704 CA PRO A 44 8.917 0.296 -5.378 1.00 0.00 C ATOM 705 C PRO A 44 10.290 0.915 -5.122 1.00 0.00 C ATOM 706 O PRO A 44 10.625 1.965 -5.674 1.00 0.00 O ATOM 707 CB PRO A 44 8.808 -0.206 -6.822 1.00 0.00 C ATOM 708 CG PRO A 44 8.116 0.887 -7.560 1.00 0.00 C ATOM 709 CD PRO A 44 7.198 1.546 -6.569 1.00 0.00 C ATOM 0 HA PRO A 44 8.814 -0.500 -4.640 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.792 -0.406 -7.245 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.243 -1.137 -6.875 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.835 1.602 -7.960 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.555 0.491 -8.407 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.097 2.614 -6.764 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.196 1.119 -6.605 1.00 0.00 H new ATOM 717 N LEU A 45 11.075 0.258 -4.278 1.00 0.00 N ATOM 718 CA LEU A 45 12.395 0.755 -3.899 1.00 0.00 C ATOM 719 C LEU A 45 13.331 0.848 -5.098 1.00 0.00 C ATOM 720 O LEU A 45 14.201 1.715 -5.149 1.00 0.00 O ATOM 721 CB LEU A 45 13.010 -0.154 -2.834 1.00 0.00 C ATOM 722 CG LEU A 45 12.289 -0.152 -1.486 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.876 -1.205 -0.564 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.376 1.221 -0.843 1.00 0.00 C ATOM 0 H LEU A 45 10.820 -0.627 -3.839 1.00 0.00 H new ATOM 0 HA LEU A 45 12.266 1.760 -3.497 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.030 -1.174 -3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.046 0.147 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 45 11.239 -0.392 -1.657 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.349 -1.188 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.768 -2.189 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.933 -0.996 -0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.858 1.207 0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.422 1.484 -0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.910 1.959 -1.496 1.00 0.00 H new ATOM 736 N ASN A 46 13.127 -0.028 -6.072 1.00 0.00 N ATOM 737 CA ASN A 46 14.011 -0.108 -7.233 1.00 0.00 C ATOM 738 C ASN A 46 13.589 0.860 -8.327 1.00 0.00 C ATOM 739 O ASN A 46 14.017 0.748 -9.478 1.00 0.00 O ATOM 740 CB ASN A 46 14.032 -1.536 -7.780 1.00 0.00 C ATOM 741 CG ASN A 46 12.656 -2.007 -8.215 1.00 0.00 C ATOM 742 OD1 ASN A 46 11.885 -2.529 -7.410 1.00 0.00 O ATOM 743 ND2 ASN A 46 12.337 -1.827 -9.487 1.00 0.00 N ATOM 0 H ASN A 46 12.356 -0.696 -6.084 1.00 0.00 H new ATOM 0 HA ASN A 46 15.013 0.172 -6.907 1.00 0.00 H new ATOM 0 HB2 ASN A 46 14.716 -1.588 -8.627 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.419 -2.210 -7.016 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.424 -2.125 -9.831 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.004 -1.390 -10.123 1.00 0.00 H new ATOM 750 N GLY A 47 12.775 1.822 -7.946 1.00 0.00 N ATOM 751 CA GLY A 47 12.274 2.799 -8.891 1.00 0.00 C ATOM 752 C GLY A 47 11.071 2.295 -9.667 1.00 0.00 C ATOM 753 O GLY A 47 10.985 1.111 -9.999 1.00 0.00 O ATOM 0 H GLY A 47 12.446 1.949 -6.989 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.002 3.710 -8.357 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.068 3.064 -9.590 1.00 0.00 H new ATOM 757 N GLY A 48 10.134 3.190 -9.941 1.00 0.00 N ATOM 758 CA GLY A 48 8.965 2.826 -10.715 1.00 0.00 C ATOM 759 C GLY A 48 7.750 3.636 -10.322 1.00 0.00 C ATOM 760 O GLY A 48 7.825 4.481 -9.428 1.00 0.00 O ATOM 0 H GLY A 48 10.162 4.164 -9.640 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.172 2.974 -11.775 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.754 1.766 -10.576 1.00 0.00 H new ATOM 764 N LEU A 49 6.631 3.386 -10.987 1.00 0.00 N ATOM 765 CA LEU A 49 5.391 4.080 -10.668 1.00 0.00 C ATOM 766 C LEU A 49 4.797 3.547 -9.370 1.00 0.00 C ATOM 767 O LEU A 49 4.809 2.338 -9.117 1.00 0.00 O ATOM 768 CB LEU A 49 4.377 3.939 -11.806 1.00 0.00 C ATOM 769 CG LEU A 49 4.769 4.628 -13.116 1.00 0.00 C ATOM 770 CD1 LEU A 49 3.700 4.408 -14.174 1.00 0.00 C ATOM 771 CD2 LEU A 49 4.997 6.117 -12.893 1.00 0.00 C ATOM 0 H LEU A 49 6.556 2.711 -11.748 1.00 0.00 H new ATOM 0 HA LEU A 49 5.622 5.138 -10.541 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.222 2.878 -12.004 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.422 4.344 -11.473 1.00 0.00 H new ATOM 0 HG LEU A 49 5.701 4.187 -13.468 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.995 4.905 -15.098 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.584 3.340 -14.357 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.753 4.822 -13.826 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.275 6.588 -13.836 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.082 6.573 -12.516 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.798 6.258 -12.168 1.00 0.00 H new ATOM 783 N GLU A 50 4.289 4.458 -8.554 1.00 0.00 N ATOM 784 CA GLU A 50 3.711 4.107 -7.265 1.00 0.00 C ATOM 785 C GLU A 50 2.449 3.271 -7.447 1.00 0.00 C ATOM 786 O GLU A 50 1.581 3.607 -8.253 1.00 0.00 O ATOM 787 CB GLU A 50 3.371 5.374 -6.483 1.00 0.00 C ATOM 788 CG GLU A 50 4.544 6.326 -6.313 1.00 0.00 C ATOM 789 CD GLU A 50 4.146 7.609 -5.616 1.00 0.00 C ATOM 790 OE1 GLU A 50 3.656 8.536 -6.300 1.00 0.00 O ATOM 791 OE2 GLU A 50 4.305 7.692 -4.384 1.00 0.00 O ATOM 0 H GLU A 50 4.265 5.456 -8.764 1.00 0.00 H new ATOM 0 HA GLU A 50 4.444 3.520 -6.712 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.562 5.897 -6.992 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.998 5.092 -5.498 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.329 5.833 -5.740 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.963 6.561 -7.291 1.00 0.00 H new ATOM 798 N LYS A 51 2.353 2.186 -6.695 1.00 0.00 N ATOM 799 CA LYS A 51 1.158 1.361 -6.718 1.00 0.00 C ATOM 800 C LYS A 51 0.112 1.962 -5.794 1.00 0.00 C ATOM 801 O LYS A 51 0.191 1.823 -4.576 1.00 0.00 O ATOM 802 CB LYS A 51 1.461 -0.082 -6.292 1.00 0.00 C ATOM 803 CG LYS A 51 2.143 -0.924 -7.361 1.00 0.00 C ATOM 804 CD LYS A 51 3.612 -0.570 -7.531 1.00 0.00 C ATOM 805 CE LYS A 51 4.252 -1.395 -8.639 1.00 0.00 C ATOM 806 NZ LYS A 51 3.734 -1.022 -9.984 1.00 0.00 N ATOM 0 H LYS A 51 3.085 1.858 -6.065 1.00 0.00 H new ATOM 0 HA LYS A 51 0.782 1.334 -7.741 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.094 -0.061 -5.405 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.528 -0.567 -6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.055 -1.979 -7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.627 -0.787 -8.311 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.709 0.491 -7.762 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.141 -0.742 -6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.333 -1.256 -8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.063 -2.453 -8.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.311 -1.481 -10.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.746 -1.334 -10.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.783 0.010 -10.101 1.00 0.00 H new ATOM 820 N THR A 52 -0.844 2.660 -6.380 1.00 0.00 N ATOM 821 CA THR A 52 -1.883 3.312 -5.604 1.00 0.00 C ATOM 822 C THR A 52 -3.077 2.380 -5.422 1.00 0.00 C ATOM 823 O THR A 52 -3.875 2.185 -6.341 1.00 0.00 O ATOM 824 CB THR A 52 -2.336 4.619 -6.284 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.185 5.380 -6.676 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.195 5.453 -5.346 1.00 0.00 C ATOM 0 H THR A 52 -0.922 2.790 -7.389 1.00 0.00 H new ATOM 0 HA THR A 52 -1.471 3.555 -4.625 1.00 0.00 H new ATOM 0 HB THR A 52 -2.930 4.361 -7.161 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.474 6.210 -7.110 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.501 6.369 -5.851 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.079 4.884 -5.060 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.621 5.704 -4.454 1.00 0.00 H new ATOM 834 N PHE A 53 -3.175 1.781 -4.245 1.00 0.00 N ATOM 835 CA PHE A 53 -4.269 0.870 -3.943 1.00 0.00 C ATOM 836 C PHE A 53 -5.314 1.566 -3.085 1.00 0.00 C ATOM 837 O PHE A 53 -4.975 2.350 -2.197 1.00 0.00 O ATOM 838 CB PHE A 53 -3.752 -0.387 -3.236 1.00 0.00 C ATOM 839 CG PHE A 53 -2.849 -1.232 -4.090 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.330 -1.842 -5.238 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.522 -1.425 -3.741 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.503 -2.625 -6.022 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.691 -2.206 -4.520 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.182 -2.807 -5.662 1.00 0.00 C ATOM 0 H PHE A 53 -2.510 1.909 -3.483 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.731 0.568 -4.883 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.214 -0.091 -2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.602 -0.989 -2.916 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.362 -1.704 -5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.132 -0.959 -2.848 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.889 -3.094 -6.915 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.342 -2.346 -4.236 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.534 -3.418 -6.273 1.00 0.00 H new ATOM 854 N ARG A 54 -6.578 1.278 -3.357 1.00 0.00 N ATOM 855 CA ARG A 54 -7.676 1.910 -2.642 1.00 0.00 C ATOM 856 C ARG A 54 -7.980 1.153 -1.360 1.00 0.00 C ATOM 857 O ARG A 54 -8.140 -0.067 -1.372 1.00 0.00 O ATOM 858 CB ARG A 54 -8.922 1.978 -3.525 1.00 0.00 C ATOM 859 CG ARG A 54 -8.680 2.688 -4.843 1.00 0.00 C ATOM 860 CD ARG A 54 -9.977 2.956 -5.581 1.00 0.00 C ATOM 861 NE ARG A 54 -9.746 3.645 -6.849 1.00 0.00 N ATOM 862 CZ ARG A 54 -9.878 4.960 -7.017 1.00 0.00 C ATOM 863 NH1 ARG A 54 -10.190 5.740 -5.988 1.00 0.00 N ATOM 864 NH2 ARG A 54 -9.676 5.495 -8.213 1.00 0.00 N ATOM 0 H ARG A 54 -6.869 0.609 -4.070 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.378 2.926 -2.384 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.275 0.966 -3.724 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.716 2.491 -2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.164 3.630 -4.659 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.024 2.082 -5.468 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.491 2.013 -5.768 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.634 3.558 -4.954 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.467 3.085 -7.654 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -10.330 5.333 -5.063 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -10.290 6.746 -6.123 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.420 4.900 -9.001 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.776 6.501 -8.345 1.00 0.00 H new ATOM 878 N LEU A 55 -8.061 1.887 -0.266 1.00 0.00 N ATOM 879 CA LEU A 55 -8.255 1.305 1.050 1.00 0.00 C ATOM 880 C LEU A 55 -9.488 1.890 1.726 1.00 0.00 C ATOM 881 O LEU A 55 -10.003 2.929 1.316 1.00 0.00 O ATOM 882 CB LEU A 55 -7.021 1.577 1.915 1.00 0.00 C ATOM 883 CG LEU A 55 -5.747 0.842 1.492 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.590 1.224 2.400 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.964 -0.664 1.514 1.00 0.00 C ATOM 0 H LEU A 55 -7.994 2.905 -0.264 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.400 0.231 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.822 2.649 1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.253 1.304 2.944 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.502 1.138 0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.691 0.693 2.087 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.418 2.298 2.337 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.830 0.955 3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -5.047 -1.168 1.210 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.234 -0.978 2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.767 -0.926 0.825 1.00 0.00 H new ATOM 897 N GLN A 56 -9.968 1.209 2.752 1.00 0.00 N ATOM 898 CA GLN A 56 -11.035 1.738 3.587 1.00 0.00 C ATOM 899 C GLN A 56 -10.434 2.612 4.681 1.00 0.00 C ATOM 900 O GLN A 56 -9.224 2.573 4.914 1.00 0.00 O ATOM 901 CB GLN A 56 -11.846 0.600 4.213 1.00 0.00 C ATOM 902 CG GLN A 56 -12.541 -0.295 3.199 1.00 0.00 C ATOM 903 CD GLN A 56 -13.580 0.439 2.372 1.00 0.00 C ATOM 904 OE1 GLN A 56 -14.196 1.405 2.830 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.788 -0.021 1.149 1.00 0.00 N ATOM 0 H GLN A 56 -9.635 0.285 3.028 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.705 2.335 2.968 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.183 -0.010 4.826 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.595 1.026 4.880 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.794 -0.728 2.533 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -13.020 -1.123 3.722 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -13.257 -0.823 0.808 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.479 0.426 0.547 1.00 0.00 H new ATOM 914 N ALA A 57 -11.272 3.381 5.364 1.00 0.00 N ATOM 915 CA ALA A 57 -10.801 4.267 6.423 1.00 0.00 C ATOM 916 C ALA A 57 -10.166 3.464 7.553 1.00 0.00 C ATOM 917 O ALA A 57 -9.124 3.842 8.095 1.00 0.00 O ATOM 918 CB ALA A 57 -11.948 5.118 6.951 1.00 0.00 C ATOM 0 H ALA A 57 -12.279 3.410 5.205 1.00 0.00 H new ATOM 0 HA ALA A 57 -10.042 4.929 6.006 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.581 5.774 7.741 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.357 5.720 6.140 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.728 4.470 7.351 1.00 0.00 H new ATOM 924 N GLN A 58 -10.791 2.339 7.881 1.00 0.00 N ATOM 925 CA GLN A 58 -10.300 1.460 8.936 1.00 0.00 C ATOM 926 C GLN A 58 -8.981 0.811 8.523 1.00 0.00 C ATOM 927 O GLN A 58 -8.136 0.506 9.364 1.00 0.00 O ATOM 928 CB GLN A 58 -11.335 0.373 9.242 1.00 0.00 C ATOM 929 CG GLN A 58 -12.728 0.912 9.531 1.00 0.00 C ATOM 930 CD GLN A 58 -13.728 -0.188 9.838 1.00 0.00 C ATOM 931 OE1 GLN A 58 -13.596 -1.318 9.366 1.00 0.00 O ATOM 932 NE2 GLN A 58 -14.750 0.138 10.611 1.00 0.00 N ATOM 0 H GLN A 58 -11.645 2.012 7.428 1.00 0.00 H new ATOM 0 HA GLN A 58 -10.133 2.059 9.831 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.389 -0.312 8.396 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.995 -0.207 10.100 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -12.679 1.600 10.375 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -13.077 1.486 8.672 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -14.826 1.084 10.984 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -15.462 -0.557 10.834 1.00 0.00 H new ATOM 941 N GLN A 59 -8.810 0.625 7.219 1.00 0.00 N ATOM 942 CA GLN A 59 -7.628 -0.039 6.682 1.00 0.00 C ATOM 943 C GLN A 59 -6.455 0.927 6.593 1.00 0.00 C ATOM 944 O GLN A 59 -5.333 0.583 6.950 1.00 0.00 O ATOM 945 CB GLN A 59 -7.927 -0.623 5.302 1.00 0.00 C ATOM 946 CG GLN A 59 -9.052 -1.645 5.304 1.00 0.00 C ATOM 947 CD GLN A 59 -9.372 -2.163 3.917 1.00 0.00 C ATOM 948 OE1 GLN A 59 -9.203 -1.457 2.925 1.00 0.00 O ATOM 949 NE2 GLN A 59 -9.853 -3.391 3.840 1.00 0.00 N ATOM 0 H GLN A 59 -9.479 0.927 6.511 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.359 -0.848 7.361 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -8.186 0.188 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -7.023 -1.091 4.911 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -8.776 -2.482 5.946 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.946 -1.194 5.735 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.978 -3.944 4.688 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -10.099 -3.786 2.933 1.00 0.00 H new ATOM 958 N TYR A 60 -6.720 2.139 6.119 1.00 0.00 N ATOM 959 CA TYR A 60 -5.689 3.168 6.029 1.00 0.00 C ATOM 960 C TYR A 60 -5.148 3.505 7.419 1.00 0.00 C ATOM 961 O TYR A 60 -3.979 3.851 7.581 1.00 0.00 O ATOM 962 CB TYR A 60 -6.247 4.423 5.345 1.00 0.00 C ATOM 963 CG TYR A 60 -5.294 5.598 5.350 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.106 5.563 4.629 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.582 6.741 6.084 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.232 6.634 4.644 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.717 7.816 6.101 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.543 7.757 5.382 1.00 0.00 C ATOM 969 OH TYR A 60 -2.675 8.824 5.408 1.00 0.00 O ATOM 0 H TYR A 60 -7.640 2.434 5.791 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.866 2.785 5.426 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.503 4.180 4.314 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.172 4.715 5.842 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.862 4.686 4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.499 6.790 6.652 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.311 6.592 4.081 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.959 8.699 6.675 1.00 0.00 H new ATOM 0 HH TYR A 60 -1.892 8.622 4.855 1.00 0.00 H new ATOM 979 N HIS A 61 -6.005 3.368 8.419 1.00 0.00 N ATOM 980 CA HIS A 61 -5.630 3.619 9.807 1.00 0.00 C ATOM 981 C HIS A 61 -4.737 2.495 10.357 1.00 0.00 C ATOM 982 O HIS A 61 -4.191 2.604 11.455 1.00 0.00 O ATOM 983 CB HIS A 61 -6.906 3.765 10.651 1.00 0.00 C ATOM 984 CG HIS A 61 -6.672 3.965 12.118 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.827 2.957 13.041 1.00 0.00 N ATOM 986 CD2 HIS A 61 -6.307 5.063 12.822 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.573 3.421 14.247 1.00 0.00 C ATOM 988 NE2 HIS A 61 -6.254 4.697 14.146 1.00 0.00 N ATOM 0 H HIS A 61 -6.976 3.081 8.295 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.052 4.542 9.857 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.481 4.609 10.271 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -7.519 2.874 10.514 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -6.097 6.043 12.419 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.618 2.853 15.164 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.008 5.311 14.923 1.00 0.00 H new ATOM 997 N ALA A 62 -4.571 1.426 9.585 1.00 0.00 N ATOM 998 CA ALA A 62 -3.833 0.256 10.054 1.00 0.00 C ATOM 999 C ALA A 62 -2.346 0.328 9.706 1.00 0.00 C ATOM 1000 O ALA A 62 -1.539 -0.419 10.261 1.00 0.00 O ATOM 1001 CB ALA A 62 -4.446 -1.017 9.489 1.00 0.00 C ATOM 0 H ALA A 62 -4.935 1.344 8.636 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.909 0.242 11.141 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.886 -1.881 9.847 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.483 -1.097 9.815 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.409 -0.986 8.400 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.978 1.222 8.796 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.578 1.359 8.402 1.00 0.00 C ATOM 1009 C LEU A 63 -0.106 2.798 8.569 1.00 0.00 C ATOM 1010 O LEU A 63 -0.906 3.703 8.798 1.00 0.00 O ATOM 1011 CB LEU A 63 -0.334 0.884 6.958 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.013 1.695 5.848 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.309 1.463 4.521 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.480 1.319 5.723 1.00 0.00 C ATOM 0 H LEU A 63 -2.620 1.857 8.321 1.00 0.00 H new ATOM 0 HA LEU A 63 0.003 0.717 9.064 1.00 0.00 H new ATOM 0 HB2 LEU A 63 0.740 0.887 6.775 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.668 -0.150 6.878 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.946 2.751 6.111 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.801 2.045 3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.733 1.774 4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.353 0.404 4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.940 1.908 4.929 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.565 0.259 5.484 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -2.989 1.521 6.666 1.00 0.00 H new ATOM 1026 N THR A 64 1.200 3.001 8.462 1.00 0.00 N ATOM 1027 CA THR A 64 1.791 4.311 8.680 1.00 0.00 C ATOM 1028 C THR A 64 2.587 4.769 7.458 1.00 0.00 C ATOM 1029 O THR A 64 3.323 3.986 6.855 1.00 0.00 O ATOM 1030 CB THR A 64 2.708 4.286 9.920 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.993 3.729 11.032 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.195 5.686 10.279 1.00 0.00 C ATOM 0 H THR A 64 1.871 2.271 8.224 1.00 0.00 H new ATOM 0 HA THR A 64 0.979 5.019 8.847 1.00 0.00 H new ATOM 0 HB THR A 64 3.578 3.672 9.688 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.576 3.711 11.820 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.839 5.633 11.157 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.756 6.102 9.442 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.339 6.325 10.495 1.00 0.00 H new ATOM 1040 N VAL A 65 2.423 6.034 7.091 1.00 0.00 N ATOM 1041 CA VAL A 65 3.172 6.616 5.985 1.00 0.00 C ATOM 1042 C VAL A 65 4.645 6.757 6.353 1.00 0.00 C ATOM 1043 O VAL A 65 4.984 7.286 7.413 1.00 0.00 O ATOM 1044 CB VAL A 65 2.593 7.990 5.581 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.512 8.715 4.608 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.215 7.811 4.969 1.00 0.00 C ATOM 0 H VAL A 65 1.776 6.678 7.545 1.00 0.00 H new ATOM 0 HA VAL A 65 3.083 5.943 5.132 1.00 0.00 H new ATOM 0 HB VAL A 65 2.511 8.601 6.480 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.075 9.678 4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.484 8.873 5.075 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.636 8.114 3.707 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.813 8.784 4.687 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.289 7.178 4.084 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.552 7.342 5.696 1.00 0.00 H new ATOM 1056 N GLY A 66 5.510 6.272 5.474 1.00 0.00 N ATOM 1057 CA GLY A 66 6.932 6.286 5.740 1.00 0.00 C ATOM 1058 C GLY A 66 7.438 4.922 6.152 1.00 0.00 C ATOM 1059 O GLY A 66 8.635 4.633 6.055 1.00 0.00 O ATOM 0 H GLY A 66 5.249 5.866 4.575 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.465 6.618 4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.148 7.007 6.528 1.00 0.00 H new ATOM 1063 N ASP A 67 6.524 4.067 6.595 1.00 0.00 N ATOM 1064 CA ASP A 67 6.901 2.735 7.045 1.00 0.00 C ATOM 1065 C ASP A 67 7.255 1.850 5.860 1.00 0.00 C ATOM 1066 O ASP A 67 6.381 1.317 5.174 1.00 0.00 O ATOM 1067 CB ASP A 67 5.788 2.089 7.876 1.00 0.00 C ATOM 1068 CG ASP A 67 6.164 0.701 8.368 1.00 0.00 C ATOM 1069 OD1 ASP A 67 7.248 0.553 8.976 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.370 -0.241 8.170 1.00 0.00 O ATOM 0 H ASP A 67 5.526 4.270 6.652 1.00 0.00 H new ATOM 0 HA ASP A 67 7.779 2.838 7.682 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.561 2.725 8.731 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.880 2.025 7.276 1.00 0.00 H new ATOM 1075 N GLN A 68 8.546 1.762 5.585 1.00 0.00 N ATOM 1076 CA GLN A 68 9.053 0.844 4.579 1.00 0.00 C ATOM 1077 C GLN A 68 8.855 -0.588 5.055 1.00 0.00 C ATOM 1078 O GLN A 68 9.303 -0.951 6.146 1.00 0.00 O ATOM 1079 CB GLN A 68 10.540 1.090 4.321 1.00 0.00 C ATOM 1080 CG GLN A 68 10.886 2.535 4.001 1.00 0.00 C ATOM 1081 CD GLN A 68 12.370 2.729 3.757 1.00 0.00 C ATOM 1082 OE1 GLN A 68 13.200 1.994 4.295 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.717 3.723 2.955 1.00 0.00 N ATOM 0 H GLN A 68 9.265 2.318 6.047 1.00 0.00 H new ATOM 0 HA GLN A 68 8.505 1.009 3.651 1.00 0.00 H new ATOM 0 HB2 GLN A 68 11.106 0.778 5.199 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.863 0.459 3.493 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.330 2.853 3.119 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.569 3.174 4.825 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.999 4.309 2.529 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.702 3.903 2.763 1.00 0.00 H new ATOM 1092 N GLY A 69 8.212 -1.401 4.240 1.00 0.00 N ATOM 1093 CA GLY A 69 7.921 -2.758 4.641 1.00 0.00 C ATOM 1094 C GLY A 69 7.603 -3.645 3.463 1.00 0.00 C ATOM 1095 O GLY A 69 7.637 -3.199 2.317 1.00 0.00 O ATOM 0 H GLY A 69 7.886 -1.147 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.775 -3.166 5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 69 7.078 -2.758 5.332 1.00 0.00 H new ATOM 1099 N THR A 70 7.286 -4.894 3.744 1.00 0.00 N ATOM 1100 CA THR A 70 7.066 -5.877 2.702 1.00 0.00 C ATOM 1101 C THR A 70 5.640 -5.778 2.161 1.00 0.00 C ATOM 1102 O THR A 70 4.689 -5.582 2.918 1.00 0.00 O ATOM 1103 CB THR A 70 7.321 -7.301 3.238 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.539 -7.324 3.998 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.419 -8.305 2.099 1.00 0.00 C ATOM 0 H THR A 70 7.175 -5.253 4.692 1.00 0.00 H new ATOM 0 HA THR A 70 7.766 -5.672 1.892 1.00 0.00 H new ATOM 0 HB THR A 70 6.481 -7.579 3.875 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.696 -8.230 4.338 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.599 -9.300 2.506 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.487 -8.307 1.534 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.242 -8.028 1.440 1.00 0.00 H new ATOM 1113 N LEU A 71 5.493 -5.916 0.857 1.00 0.00 N ATOM 1114 CA LEU A 71 4.186 -5.856 0.231 1.00 0.00 C ATOM 1115 C LEU A 71 3.870 -7.188 -0.430 1.00 0.00 C ATOM 1116 O LEU A 71 4.661 -7.701 -1.219 1.00 0.00 O ATOM 1117 CB LEU A 71 4.148 -4.732 -0.808 1.00 0.00 C ATOM 1118 CG LEU A 71 2.788 -4.495 -1.467 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.767 -4.047 -0.436 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.908 -3.468 -2.582 1.00 0.00 C ATOM 0 H LEU A 71 6.265 -6.071 0.209 1.00 0.00 H new ATOM 0 HA LEU A 71 3.437 -5.650 0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.467 -3.806 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.877 -4.955 -1.587 1.00 0.00 H new ATOM 0 HG LEU A 71 2.447 -5.435 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.806 -3.883 -0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.660 -4.817 0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.101 -3.119 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.931 -3.312 -3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.271 -2.526 -2.171 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.608 -3.829 -3.335 1.00 0.00 H new ATOM 1132 N SER A 72 2.727 -7.751 -0.079 1.00 0.00 N ATOM 1133 CA SER A 72 2.289 -9.020 -0.631 1.00 0.00 C ATOM 1134 C SER A 72 1.216 -8.781 -1.685 1.00 0.00 C ATOM 1135 O SER A 72 0.082 -8.418 -1.362 1.00 0.00 O ATOM 1136 CB SER A 72 1.749 -9.908 0.490 1.00 0.00 C ATOM 1137 OG SER A 72 2.706 -10.043 1.528 1.00 0.00 O ATOM 0 H SER A 72 2.079 -7.343 0.594 1.00 0.00 H new ATOM 0 HA SER A 72 3.134 -9.523 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.830 -9.479 0.890 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.496 -10.891 0.092 1.00 0.00 H new ATOM 0 HG SER A 72 2.257 -10.326 2.352 1.00 0.00 H new ATOM 1143 N TYR A 73 1.583 -8.954 -2.942 1.00 0.00 N ATOM 1144 CA TYR A 73 0.655 -8.749 -4.040 1.00 0.00 C ATOM 1145 C TYR A 73 0.861 -9.814 -5.106 1.00 0.00 C ATOM 1146 O TYR A 73 1.899 -10.467 -5.149 1.00 0.00 O ATOM 1147 CB TYR A 73 0.816 -7.338 -4.636 1.00 0.00 C ATOM 1148 CG TYR A 73 2.203 -7.023 -5.168 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.267 -6.787 -4.304 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.447 -6.957 -6.534 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.529 -6.497 -4.786 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.706 -6.667 -7.023 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.742 -6.438 -6.145 1.00 0.00 C ATOM 1154 OH TYR A 73 5.997 -6.149 -6.630 1.00 0.00 O ATOM 0 H TYR A 73 2.520 -9.237 -3.229 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.362 -8.835 -3.656 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.096 -7.217 -5.446 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.561 -6.605 -3.871 1.00 0.00 H new ATOM 0 HD1 TYR A 73 3.104 -6.831 -3.237 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.638 -7.136 -7.226 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.344 -6.318 -4.100 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.877 -6.620 -8.088 1.00 0.00 H new ATOM 0 HH TYR A 73 5.977 -6.147 -7.610 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.141 -10.006 -5.942 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.056 -10.972 -7.023 1.00 0.00 C ATOM 1166 C LYS A 74 -0.352 -10.284 -8.343 1.00 0.00 C ATOM 1167 O LYS A 74 -1.511 -10.151 -8.746 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.023 -12.135 -6.782 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.657 -12.978 -5.572 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.726 -14.008 -5.250 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.292 -14.911 -4.107 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.378 -15.827 -3.673 1.00 0.00 N ATOM 0 H LYS A 74 -1.028 -9.504 -5.894 1.00 0.00 H new ATOM 0 HA LYS A 74 0.953 -11.382 -7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.030 -11.740 -6.650 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.044 -12.771 -7.667 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.290 -13.485 -5.757 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.508 -12.328 -4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.654 -13.502 -4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.933 -14.610 -6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.427 -15.497 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -0.976 -14.299 -3.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.038 -16.424 -2.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.195 -15.269 -3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.663 -16.430 -4.471 1.00 0.00 H new ATOM 1186 N GLY A 75 0.697 -9.815 -9.001 1.00 0.00 N ATOM 1187 CA GLY A 75 0.517 -9.031 -10.200 1.00 0.00 C ATOM 1188 C GLY A 75 0.086 -7.621 -9.861 1.00 0.00 C ATOM 1189 O GLY A 75 0.841 -6.862 -9.258 1.00 0.00 O ATOM 0 H GLY A 75 1.668 -9.964 -8.725 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.448 -9.005 -10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.231 -9.501 -10.838 1.00 0.00 H new ATOM 1193 N THR A 76 -1.127 -7.275 -10.246 1.00 0.00 N ATOM 1194 CA THR A 76 -1.696 -5.981 -9.908 1.00 0.00 C ATOM 1195 C THR A 76 -2.717 -6.122 -8.783 1.00 0.00 C ATOM 1196 O THR A 76 -3.334 -5.146 -8.359 1.00 0.00 O ATOM 1197 CB THR A 76 -2.367 -5.332 -11.133 1.00 0.00 C ATOM 1198 OG1 THR A 76 -3.230 -6.279 -11.783 1.00 0.00 O ATOM 1199 CG2 THR A 76 -1.322 -4.830 -12.116 1.00 0.00 C ATOM 0 H THR A 76 -1.742 -7.874 -10.796 1.00 0.00 H new ATOM 0 HA THR A 76 -0.880 -5.339 -9.576 1.00 0.00 H new ATOM 0 HB THR A 76 -2.958 -4.483 -10.789 1.00 0.00 H new ATOM 0 HG1 THR A 76 -3.653 -5.857 -12.559 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.818 -4.375 -12.974 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.689 -4.089 -11.628 1.00 0.00 H new ATOM 0 HG23 THR A 76 -0.708 -5.665 -12.453 1.00 0.00 H new ATOM 1207 N ARG A 77 -2.886 -7.346 -8.300 1.00 0.00 N ATOM 1208 CA ARG A 77 -3.874 -7.626 -7.273 1.00 0.00 C ATOM 1209 C ARG A 77 -3.253 -7.531 -5.883 1.00 0.00 C ATOM 1210 O ARG A 77 -2.395 -8.338 -5.516 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.487 -9.009 -7.498 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.652 -9.321 -6.574 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.352 -10.606 -6.983 1.00 0.00 C ATOM 1214 NE ARG A 77 -7.520 -10.886 -6.149 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.766 -10.973 -6.619 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -9.012 -10.757 -7.907 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -9.766 -11.266 -5.794 1.00 0.00 N ATOM 0 H ARG A 77 -2.351 -8.159 -8.605 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.665 -6.878 -7.339 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -4.825 -9.082 -8.532 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -3.714 -9.765 -7.361 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.292 -9.411 -5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.364 -8.495 -6.591 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -6.661 -10.534 -8.026 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -5.651 -11.438 -6.915 1.00 0.00 H new ATOM 0 HE ARG A 77 -7.374 -11.023 -5.149 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -8.247 -10.524 -8.540 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -9.966 -10.824 -8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -9.580 -11.424 -4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -10.719 -11.333 -6.151 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.685 -6.528 -5.131 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.213 -6.315 -3.771 1.00 0.00 C ATOM 1233 C PHE A 78 -3.757 -7.389 -2.834 1.00 0.00 C ATOM 1234 O PHE A 78 -4.964 -7.628 -2.781 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.638 -4.922 -3.290 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.308 -4.633 -1.850 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.018 -4.298 -1.472 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.295 -4.691 -0.877 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.719 -4.028 -0.150 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.001 -4.421 0.445 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.711 -4.089 0.809 1.00 0.00 C ATOM 0 H PHE A 78 -4.370 -5.841 -5.446 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.125 -6.381 -3.763 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.157 -4.172 -3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -4.713 -4.814 -3.432 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.238 -4.247 -2.218 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.305 -4.950 -1.157 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.709 -3.769 0.133 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.779 -4.469 1.193 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.478 -3.877 1.842 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.860 -8.038 -2.107 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.251 -9.053 -1.143 1.00 0.00 C ATOM 1253 C VAL A 79 -3.170 -8.499 0.277 1.00 0.00 C ATOM 1254 O VAL A 79 -4.170 -8.458 0.997 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.367 -10.314 -1.260 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.791 -11.371 -0.252 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.420 -10.871 -2.674 1.00 0.00 C ATOM 0 H VAL A 79 -1.854 -7.879 -2.167 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.281 -9.335 -1.363 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.338 -10.030 -1.038 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.153 -12.249 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.696 -10.970 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.828 -11.653 -0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.792 -11.759 -2.739 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.448 -11.135 -2.923 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.059 -10.119 -3.375 1.00 0.00 H new ATOM 1267 N GLY A 80 -1.982 -8.053 0.669 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.797 -7.521 2.003 1.00 0.00 C ATOM 1269 C GLY A 80 -0.468 -6.810 2.166 1.00 0.00 C ATOM 1270 O GLY A 80 0.446 -6.992 1.362 1.00 0.00 O ATOM 0 H GLY A 80 -1.145 -8.051 0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.607 -6.827 2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.862 -8.333 2.727 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.363 -6.001 3.207 1.00 0.00 N ATOM 1275 CA PHE A 81 0.862 -5.269 3.495 1.00 0.00 C ATOM 1276 C PHE A 81 1.476 -5.776 4.794 1.00 0.00 C ATOM 1277 O PHE A 81 0.774 -5.965 5.787 1.00 0.00 O ATOM 1278 CB PHE A 81 0.569 -3.765 3.584 1.00 0.00 C ATOM 1279 CG PHE A 81 1.760 -2.928 3.966 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.843 -2.804 3.111 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.792 -2.263 5.182 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.936 -2.035 3.462 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.881 -1.492 5.538 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.955 -1.378 4.677 1.00 0.00 C ATOM 0 H PHE A 81 -1.117 -5.833 3.873 1.00 0.00 H new ATOM 0 HA PHE A 81 1.575 -5.433 2.687 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.191 -3.422 2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.224 -3.603 4.314 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.833 -3.314 2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.955 -2.349 5.859 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.775 -1.948 2.787 1.00 0.00 H new ATOM 0 HE2 PHE A 81 2.893 -0.979 6.488 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.808 -0.776 4.953 1.00 0.00 H new ATOM 1294 N VAL A 82 2.781 -6.004 4.781 1.00 0.00 N ATOM 1295 CA VAL A 82 3.475 -6.541 5.939 1.00 0.00 C ATOM 1296 C VAL A 82 4.450 -5.515 6.504 1.00 0.00 C ATOM 1297 O VAL A 82 5.562 -5.352 5.997 1.00 0.00 O ATOM 1298 CB VAL A 82 4.245 -7.836 5.592 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.910 -8.421 6.830 1.00 0.00 C ATOM 1300 CG2 VAL A 82 3.320 -8.860 4.948 1.00 0.00 C ATOM 0 H VAL A 82 3.382 -5.824 3.977 1.00 0.00 H new ATOM 0 HA VAL A 82 2.717 -6.777 6.686 1.00 0.00 H new ATOM 0 HB VAL A 82 5.025 -7.580 4.875 1.00 0.00 H new ATOM 0 HG11 VAL A 82 5.445 -9.331 6.560 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.612 -7.696 7.243 1.00 0.00 H new ATOM 0 HG13 VAL A 82 4.150 -8.655 7.575 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.884 -9.763 4.713 1.00 0.00 H new ATOM 0 HG22 VAL A 82 2.513 -9.106 5.638 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.900 -8.445 4.032 1.00 0.00 H new ATOM 1310 N SER A 83 4.015 -4.810 7.536 1.00 0.00 N ATOM 1311 CA SER A 83 4.863 -3.843 8.214 1.00 0.00 C ATOM 1312 C SER A 83 5.991 -4.564 8.944 1.00 0.00 C ATOM 1313 O SER A 83 5.796 -5.666 9.463 1.00 0.00 O ATOM 1314 CB SER A 83 4.030 -3.025 9.205 1.00 0.00 C ATOM 1315 OG SER A 83 4.824 -2.066 9.882 1.00 0.00 O ATOM 0 H SER A 83 3.075 -4.890 7.924 1.00 0.00 H new ATOM 0 HA SER A 83 5.296 -3.168 7.476 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.222 -2.521 8.674 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.566 -3.693 9.931 1.00 0.00 H new ATOM 0 HG SER A 83 5.344 -1.552 9.229 1.00 0.00 H new