USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 470 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 60 ASN : amide:sc= 0.093 K(o=0.12,f=-1.1) USER MOD Set 1.2: A 63 THR OG1 : rot 180:sc= 0.0227 USER MOD Single : A 6 TYR OH : rot -100:sc= 0.0261 USER MOD Single : A 7 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.12) USER MOD Single : A 8 TYR OH : rot 180:sc=-0.000522 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 140:sc= 0.109 USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0669) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0.166 (180deg=-0.0675) USER MOD Single : A 25 HIS : no HE2:sc= -1.12 K(o=-1.1,f=-5.2!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00785 X(o=-0.0079,f=-0.19) USER MOD Single : A 49 LYS NZ :NH3+ -159:sc= -0.0648 (180deg=-0.495) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.103 F(o=-1.4,f=-0.1) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.0011 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 TYR OH : rot 180:sc= -0.0471 USER MOD ----------------------------------------------------------------- ATOM 81 N TYR A 6 5.394 -4.915 -14.200 1.00 0.00 N ATOM 82 CA TYR A 6 4.162 -4.559 -14.998 1.00 0.00 C ATOM 83 C TYR A 6 3.892 -3.078 -14.729 1.00 0.00 C ATOM 84 O TYR A 6 4.643 -2.440 -14.013 1.00 0.00 O ATOM 85 CB TYR A 6 2.936 -5.435 -14.521 1.00 0.00 C ATOM 86 CG TYR A 6 3.453 -6.675 -13.772 1.00 0.00 C ATOM 87 CD1 TYR A 6 4.263 -7.558 -14.450 1.00 0.00 C ATOM 88 CD2 TYR A 6 3.160 -6.914 -12.440 1.00 0.00 C ATOM 89 CE1 TYR A 6 4.782 -8.657 -13.828 1.00 0.00 C ATOM 90 CE2 TYR A 6 3.682 -8.021 -11.814 1.00 0.00 C ATOM 91 CZ TYR A 6 4.494 -8.896 -12.507 1.00 0.00 C ATOM 92 OH TYR A 6 5.016 -10.011 -11.895 1.00 0.00 O ATOM 0 HA TYR A 6 4.306 -4.748 -16.062 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.287 -4.848 -13.871 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.337 -5.739 -15.379 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.491 -7.379 -15.490 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.523 -6.233 -11.895 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.418 -9.337 -14.374 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.456 -8.207 -10.775 1.00 0.00 H new ATOM 0 HH TYR A 6 4.335 -10.715 -11.863 1.00 0.00 H new ATOM 102 N GLN A 7 2.831 -2.574 -15.309 1.00 0.00 N ATOM 103 CA GLN A 7 2.530 -1.118 -15.176 1.00 0.00 C ATOM 104 C GLN A 7 1.028 -0.841 -15.233 1.00 0.00 C ATOM 105 O GLN A 7 0.235 -1.651 -15.681 1.00 0.00 O ATOM 106 CB GLN A 7 3.246 -0.350 -16.320 1.00 0.00 C ATOM 107 CG GLN A 7 4.743 -0.170 -15.994 1.00 0.00 C ATOM 108 CD GLN A 7 5.472 0.545 -17.140 1.00 0.00 C ATOM 109 OE1 GLN A 7 6.242 1.457 -16.923 1.00 0.00 O ATOM 110 NE2 GLN A 7 5.267 0.168 -18.373 1.00 0.00 N ATOM 0 H GLN A 7 2.163 -3.107 -15.867 1.00 0.00 H new ATOM 0 HA GLN A 7 2.890 -0.781 -14.204 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.135 -0.895 -17.257 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.778 0.625 -16.460 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.852 0.404 -15.074 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.200 -1.144 -15.818 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.623 -0.597 -18.572 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.751 0.639 -19.137 1.00 0.00 H new ATOM 119 N TYR A 8 0.713 0.333 -14.755 1.00 0.00 N ATOM 120 CA TYR A 8 -0.681 0.860 -14.769 1.00 0.00 C ATOM 121 C TYR A 8 -0.592 2.281 -15.324 1.00 0.00 C ATOM 122 O TYR A 8 0.328 3.004 -14.997 1.00 0.00 O ATOM 123 CB TYR A 8 -1.237 0.888 -13.330 1.00 0.00 C ATOM 124 CG TYR A 8 -1.285 -0.535 -12.751 1.00 0.00 C ATOM 125 CD1 TYR A 8 -2.347 -1.365 -13.042 1.00 0.00 C ATOM 126 CD2 TYR A 8 -0.273 -1.007 -11.937 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.399 -2.644 -12.536 1.00 0.00 C ATOM 128 CE2 TYR A 8 -0.326 -2.289 -11.428 1.00 0.00 C ATOM 129 CZ TYR A 8 -1.392 -3.117 -11.723 1.00 0.00 C ATOM 130 OH TYR A 8 -1.460 -4.403 -11.226 1.00 0.00 O ATOM 0 H TYR A 8 1.392 0.971 -14.340 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.342 0.239 -15.373 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.611 1.523 -12.703 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.236 1.323 -13.327 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.147 -1.008 -13.674 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.565 -0.369 -11.698 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.236 -3.282 -12.778 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.472 -2.648 -10.794 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.672 -4.581 -10.671 1.00 0.00 H new ATOM 140 N ARG A 9 -1.541 2.640 -16.146 1.00 0.00 N ATOM 141 CA ARG A 9 -1.788 4.085 -16.431 1.00 0.00 C ATOM 142 C ARG A 9 -2.826 4.648 -15.445 1.00 0.00 C ATOM 143 O ARG A 9 -3.918 4.121 -15.338 1.00 0.00 O ATOM 144 CB ARG A 9 -2.283 4.194 -17.897 1.00 0.00 C ATOM 145 CG ARG A 9 -1.083 4.517 -18.822 1.00 0.00 C ATOM 146 CD ARG A 9 -1.547 4.548 -20.300 1.00 0.00 C ATOM 147 NE ARG A 9 -1.340 5.929 -20.835 1.00 0.00 N ATOM 148 CZ ARG A 9 -1.170 6.115 -22.117 1.00 0.00 C ATOM 149 NH1 ARG A 9 -2.215 6.181 -22.895 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.042 6.239 -22.582 1.00 0.00 N ATOM 0 H ARG A 9 -2.159 1.992 -16.635 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.877 4.670 -16.306 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.752 3.259 -18.205 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.040 4.973 -17.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.650 5.479 -18.548 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.302 3.768 -18.693 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.982 3.825 -20.889 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.598 4.267 -20.373 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.332 6.726 -20.199 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.151 6.088 -22.501 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.096 6.326 -23.898 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.839 6.190 -21.948 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.193 6.385 -23.580 1.00 0.00 H new ATOM 164 N ALA A 10 -2.452 5.702 -14.755 1.00 0.00 N ATOM 165 CA ALA A 10 -3.462 6.523 -14.011 1.00 0.00 C ATOM 166 C ALA A 10 -4.581 7.012 -14.946 1.00 0.00 C ATOM 167 O ALA A 10 -4.322 7.691 -15.921 1.00 0.00 O ATOM 168 CB ALA A 10 -2.757 7.733 -13.370 1.00 0.00 C ATOM 0 H ALA A 10 -1.489 6.029 -14.675 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.915 5.900 -13.240 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.487 8.334 -12.827 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.990 7.383 -12.679 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.295 8.339 -14.149 1.00 0.00 H new ATOM 174 N LEU A 11 -5.790 6.641 -14.607 1.00 0.00 N ATOM 175 CA LEU A 11 -6.982 7.041 -15.416 1.00 0.00 C ATOM 176 C LEU A 11 -7.571 8.345 -14.857 1.00 0.00 C ATOM 177 O LEU A 11 -7.513 9.376 -15.499 1.00 0.00 O ATOM 178 CB LEU A 11 -8.019 5.887 -15.351 1.00 0.00 C ATOM 179 CG LEU A 11 -8.666 5.648 -16.741 1.00 0.00 C ATOM 180 CD1 LEU A 11 -9.540 4.361 -16.671 1.00 0.00 C ATOM 181 CD2 LEU A 11 -9.543 6.875 -17.136 1.00 0.00 C ATOM 0 H LEU A 11 -6.005 6.069 -13.791 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.703 7.219 -16.455 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.532 4.973 -15.010 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.792 6.128 -14.622 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.890 5.522 -17.496 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.001 4.181 -17.642 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.914 3.510 -16.403 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.318 4.490 -15.918 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.994 6.700 -18.113 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.328 7.015 -16.393 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.920 7.769 -17.178 1.00 0.00 H new ATOM 193 N TYR A 12 -8.120 8.252 -13.672 1.00 0.00 N ATOM 194 CA TYR A 12 -8.722 9.445 -13.000 1.00 0.00 C ATOM 195 C TYR A 12 -7.688 10.079 -12.072 1.00 0.00 C ATOM 196 O TYR A 12 -6.984 9.380 -11.368 1.00 0.00 O ATOM 197 CB TYR A 12 -9.952 8.982 -12.202 1.00 0.00 C ATOM 198 CG TYR A 12 -11.187 9.094 -13.104 1.00 0.00 C ATOM 199 CD1 TYR A 12 -11.835 10.304 -13.238 1.00 0.00 C ATOM 200 CD2 TYR A 12 -11.663 7.995 -13.795 1.00 0.00 C ATOM 201 CE1 TYR A 12 -12.943 10.420 -14.048 1.00 0.00 C ATOM 202 CE2 TYR A 12 -12.773 8.109 -14.605 1.00 0.00 C ATOM 203 CZ TYR A 12 -13.420 9.324 -14.737 1.00 0.00 C ATOM 204 OH TYR A 12 -14.531 9.447 -15.546 1.00 0.00 O ATOM 0 H TYR A 12 -8.177 7.387 -13.134 1.00 0.00 H new ATOM 0 HA TYR A 12 -9.026 10.189 -13.737 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.820 7.954 -11.866 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.078 9.595 -11.310 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -11.470 11.168 -12.703 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -11.163 7.043 -13.700 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -13.441 11.374 -14.144 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -13.139 7.245 -15.139 1.00 0.00 H new ATOM 0 HH TYR A 12 -14.733 8.581 -15.958 1.00 0.00 H new ATOM 214 N ASP A 13 -7.629 11.388 -12.102 1.00 0.00 N ATOM 215 CA ASP A 13 -6.730 12.125 -11.168 1.00 0.00 C ATOM 216 C ASP A 13 -7.238 11.999 -9.716 1.00 0.00 C ATOM 217 O ASP A 13 -8.037 12.791 -9.251 1.00 0.00 O ATOM 218 CB ASP A 13 -6.671 13.609 -11.616 1.00 0.00 C ATOM 219 CG ASP A 13 -5.917 14.462 -10.567 1.00 0.00 C ATOM 220 OD1 ASP A 13 -4.818 14.068 -10.204 1.00 0.00 O ATOM 221 OD2 ASP A 13 -6.488 15.468 -10.181 1.00 0.00 O ATOM 0 H ASP A 13 -8.168 11.977 -12.737 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.728 11.698 -11.197 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.171 13.684 -12.582 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.681 13.995 -11.749 1.00 0.00 H new ATOM 226 N TYR A 14 -6.739 10.984 -9.056 1.00 0.00 N ATOM 227 CA TYR A 14 -7.072 10.731 -7.622 1.00 0.00 C ATOM 228 C TYR A 14 -6.016 11.401 -6.741 1.00 0.00 C ATOM 229 O TYR A 14 -4.832 11.265 -6.976 1.00 0.00 O ATOM 230 CB TYR A 14 -7.107 9.200 -7.414 1.00 0.00 C ATOM 231 CG TYR A 14 -6.911 8.763 -5.943 1.00 0.00 C ATOM 232 CD1 TYR A 14 -7.987 8.677 -5.084 1.00 0.00 C ATOM 233 CD2 TYR A 14 -5.655 8.438 -5.469 1.00 0.00 C ATOM 234 CE1 TYR A 14 -7.810 8.269 -3.775 1.00 0.00 C ATOM 235 CE2 TYR A 14 -5.475 8.031 -4.162 1.00 0.00 C ATOM 236 CZ TYR A 14 -6.553 7.943 -3.304 1.00 0.00 C ATOM 237 OH TYR A 14 -6.375 7.533 -1.997 1.00 0.00 O ATOM 0 H TYR A 14 -6.098 10.303 -9.463 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.042 11.148 -7.350 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.062 8.816 -7.773 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.330 8.742 -8.026 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.976 8.930 -5.437 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.803 8.503 -6.129 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.662 8.205 -3.115 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.486 7.780 -3.809 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.726 6.799 -1.970 1.00 0.00 H new ATOM 247 N LYS A 15 -6.498 12.099 -5.746 1.00 0.00 N ATOM 248 CA LYS A 15 -5.601 12.775 -4.759 1.00 0.00 C ATOM 249 C LYS A 15 -5.331 11.799 -3.602 1.00 0.00 C ATOM 250 O LYS A 15 -6.049 10.831 -3.440 1.00 0.00 O ATOM 251 CB LYS A 15 -6.324 14.050 -4.264 1.00 0.00 C ATOM 252 CG LYS A 15 -5.664 15.311 -4.864 1.00 0.00 C ATOM 253 CD LYS A 15 -6.550 16.549 -4.562 1.00 0.00 C ATOM 254 CE LYS A 15 -5.674 17.781 -4.260 1.00 0.00 C ATOM 255 NZ LYS A 15 -4.788 18.092 -5.419 1.00 0.00 N ATOM 0 H LYS A 15 -7.494 12.232 -5.572 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.645 13.057 -5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.376 14.012 -4.548 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.289 14.096 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.669 15.450 -4.441 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.540 15.193 -5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.198 16.756 -5.414 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.199 16.340 -3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.308 18.640 -4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.069 17.595 -3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.345 19.022 -5.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.049 17.364 -5.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.352 18.107 -6.293 1.00 0.00 H new ATOM 269 N LYS A 16 -4.312 12.084 -2.831 1.00 0.00 N ATOM 270 CA LYS A 16 -3.959 11.186 -1.681 1.00 0.00 C ATOM 271 C LYS A 16 -4.706 11.591 -0.394 1.00 0.00 C ATOM 272 O LYS A 16 -4.512 12.665 0.140 1.00 0.00 O ATOM 273 CB LYS A 16 -2.424 11.256 -1.443 1.00 0.00 C ATOM 274 CG LYS A 16 -1.901 12.718 -1.570 1.00 0.00 C ATOM 275 CD LYS A 16 -0.578 12.889 -0.772 1.00 0.00 C ATOM 276 CE LYS A 16 -0.309 14.399 -0.533 1.00 0.00 C ATOM 277 NZ LYS A 16 -0.238 15.130 -1.819 1.00 0.00 N ATOM 0 H LYS A 16 -3.708 12.898 -2.945 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.260 10.168 -1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.189 10.867 -0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.912 10.620 -2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.735 12.962 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.652 13.414 -1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.646 12.365 0.182 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.251 12.444 -1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.100 14.820 0.087 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.625 14.525 0.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.140 16.085 -1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.386 14.619 -2.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.190 15.200 -2.231 1.00 0.00 H new ATOM 291 N GLU A 17 -5.549 10.696 0.065 1.00 0.00 N ATOM 292 CA GLU A 17 -6.357 10.946 1.309 1.00 0.00 C ATOM 293 C GLU A 17 -5.595 10.480 2.563 1.00 0.00 C ATOM 294 O GLU A 17 -5.951 10.828 3.673 1.00 0.00 O ATOM 295 CB GLU A 17 -7.696 10.175 1.192 1.00 0.00 C ATOM 296 CG GLU A 17 -8.797 10.824 2.073 1.00 0.00 C ATOM 297 CD GLU A 17 -9.781 9.740 2.565 1.00 0.00 C ATOM 298 OE1 GLU A 17 -10.326 9.059 1.710 1.00 0.00 O ATOM 299 OE2 GLU A 17 -9.935 9.651 3.772 1.00 0.00 O ATOM 0 H GLU A 17 -5.716 9.790 -0.373 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.543 12.016 1.406 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.021 10.161 0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.549 9.138 1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.343 11.329 2.925 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.333 11.582 1.502 1.00 0.00 H new ATOM 306 N ARG A 18 -4.567 9.708 2.327 1.00 0.00 N ATOM 307 CA ARG A 18 -3.743 9.125 3.432 1.00 0.00 C ATOM 308 C ARG A 18 -2.272 9.061 3.006 1.00 0.00 C ATOM 309 O ARG A 18 -1.964 9.016 1.830 1.00 0.00 O ATOM 310 CB ARG A 18 -4.260 7.706 3.749 1.00 0.00 C ATOM 311 CG ARG A 18 -3.857 7.280 5.187 1.00 0.00 C ATOM 312 CD ARG A 18 -5.020 7.508 6.176 1.00 0.00 C ATOM 313 NE ARG A 18 -5.441 8.940 6.123 1.00 0.00 N ATOM 314 CZ ARG A 18 -5.829 9.544 7.213 1.00 0.00 C ATOM 315 NH1 ARG A 18 -4.928 10.052 8.010 1.00 0.00 N ATOM 316 NH2 ARG A 18 -7.106 9.621 7.471 1.00 0.00 N ATOM 0 H ARG A 18 -4.255 9.450 1.391 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.824 9.751 4.320 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.345 7.678 3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.854 6.997 3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.571 6.228 5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.985 7.849 5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.860 6.861 5.923 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.709 7.246 7.187 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.425 9.445 5.237 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.938 9.973 7.777 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.214 10.527 8.866 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.782 9.213 6.826 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.428 10.089 8.318 1.00 0.00 H new ATOM 330 N GLU A 19 -1.412 9.058 3.992 1.00 0.00 N ATOM 331 CA GLU A 19 0.059 8.903 3.747 1.00 0.00 C ATOM 332 C GLU A 19 0.419 7.551 3.125 1.00 0.00 C ATOM 333 O GLU A 19 1.416 7.420 2.442 1.00 0.00 O ATOM 334 CB GLU A 19 0.794 9.066 5.085 1.00 0.00 C ATOM 335 CG GLU A 19 0.524 10.478 5.655 1.00 0.00 C ATOM 336 CD GLU A 19 0.279 10.367 7.170 1.00 0.00 C ATOM 337 OE1 GLU A 19 1.267 10.365 7.886 1.00 0.00 O ATOM 338 OE2 GLU A 19 -0.886 10.290 7.526 1.00 0.00 O ATOM 0 H GLU A 19 -1.669 9.158 4.974 1.00 0.00 H new ATOM 0 HA GLU A 19 0.363 9.668 3.033 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.458 8.307 5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.865 8.918 4.944 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.373 11.133 5.458 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.342 10.923 5.165 1.00 0.00 H new ATOM 345 N GLU A 20 -0.424 6.592 3.391 1.00 0.00 N ATOM 346 CA GLU A 20 -0.276 5.235 2.773 1.00 0.00 C ATOM 347 C GLU A 20 -0.374 5.327 1.241 1.00 0.00 C ATOM 348 O GLU A 20 0.198 4.520 0.538 1.00 0.00 O ATOM 349 CB GLU A 20 -1.389 4.316 3.324 1.00 0.00 C ATOM 350 CG GLU A 20 -1.039 2.827 3.063 1.00 0.00 C ATOM 351 CD GLU A 20 -0.412 2.198 4.326 1.00 0.00 C ATOM 352 OE1 GLU A 20 0.687 2.616 4.654 1.00 0.00 O ATOM 353 OE2 GLU A 20 -1.063 1.334 4.894 1.00 0.00 O ATOM 0 H GLU A 20 -1.222 6.688 4.019 1.00 0.00 H new ATOM 0 HA GLU A 20 0.702 4.825 3.025 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.513 4.485 4.394 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.340 4.561 2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.938 2.278 2.782 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.345 2.750 2.226 1.00 0.00 H new ATOM 360 N ASP A 21 -1.103 6.318 0.792 1.00 0.00 N ATOM 361 CA ASP A 21 -1.349 6.525 -0.668 1.00 0.00 C ATOM 362 C ASP A 21 -0.597 7.758 -1.177 1.00 0.00 C ATOM 363 O ASP A 21 -0.339 8.681 -0.429 1.00 0.00 O ATOM 364 CB ASP A 21 -2.861 6.696 -0.873 1.00 0.00 C ATOM 365 CG ASP A 21 -3.531 5.312 -0.968 1.00 0.00 C ATOM 366 OD1 ASP A 21 -3.293 4.508 -0.079 1.00 0.00 O ATOM 367 OD2 ASP A 21 -4.249 5.137 -1.937 1.00 0.00 O ATOM 0 H ASP A 21 -1.549 7.010 1.393 1.00 0.00 H new ATOM 0 HA ASP A 21 -0.986 5.666 -1.232 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -3.288 7.262 -0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.052 7.267 -1.782 1.00 0.00 H new ATOM 372 N ILE A 22 -0.271 7.721 -2.445 1.00 0.00 N ATOM 373 CA ILE A 22 0.403 8.878 -3.116 1.00 0.00 C ATOM 374 C ILE A 22 -0.517 9.519 -4.161 1.00 0.00 C ATOM 375 O ILE A 22 -1.608 9.043 -4.409 1.00 0.00 O ATOM 376 CB ILE A 22 1.715 8.367 -3.787 1.00 0.00 C ATOM 377 CG1 ILE A 22 1.472 7.021 -4.555 1.00 0.00 C ATOM 378 CG2 ILE A 22 2.790 8.150 -2.689 1.00 0.00 C ATOM 379 CD1 ILE A 22 2.369 6.952 -5.806 1.00 0.00 C ATOM 0 H ILE A 22 -0.447 6.923 -3.056 1.00 0.00 H new ATOM 0 HA ILE A 22 0.637 9.641 -2.373 1.00 0.00 H new ATOM 0 HB ILE A 22 2.052 9.112 -4.508 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.684 6.176 -3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.424 6.944 -4.845 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.712 7.792 -3.148 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.982 9.093 -2.176 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.433 7.412 -1.971 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.191 6.013 -6.330 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.136 7.787 -6.467 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.416 7.007 -5.507 1.00 0.00 H new ATOM 391 N ASP A 23 -0.031 10.589 -4.738 1.00 0.00 N ATOM 392 CA ASP A 23 -0.817 11.340 -5.767 1.00 0.00 C ATOM 393 C ASP A 23 -0.897 10.475 -7.029 1.00 0.00 C ATOM 394 O ASP A 23 0.082 9.869 -7.424 1.00 0.00 O ATOM 395 CB ASP A 23 -0.099 12.651 -6.068 1.00 0.00 C ATOM 396 CG ASP A 23 -0.013 13.479 -4.781 1.00 0.00 C ATOM 397 OD1 ASP A 23 0.937 13.262 -4.043 1.00 0.00 O ATOM 398 OD2 ASP A 23 -0.913 14.285 -4.618 1.00 0.00 O ATOM 0 H ASP A 23 0.889 10.980 -4.538 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.823 11.560 -5.411 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.900 12.453 -6.456 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.635 13.206 -6.838 1.00 0.00 H new ATOM 403 N LEU A 24 -2.065 10.442 -7.617 1.00 0.00 N ATOM 404 CA LEU A 24 -2.258 9.703 -8.904 1.00 0.00 C ATOM 405 C LEU A 24 -2.888 10.649 -9.916 1.00 0.00 C ATOM 406 O LEU A 24 -4.093 10.750 -10.016 1.00 0.00 O ATOM 407 CB LEU A 24 -3.187 8.488 -8.684 1.00 0.00 C ATOM 408 CG LEU A 24 -2.653 7.592 -7.546 1.00 0.00 C ATOM 409 CD1 LEU A 24 -3.641 6.431 -7.309 1.00 0.00 C ATOM 410 CD2 LEU A 24 -1.244 7.022 -7.887 1.00 0.00 C ATOM 0 H LEU A 24 -2.903 10.900 -7.258 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.296 9.346 -9.270 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.192 8.832 -8.441 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.261 7.909 -9.605 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.561 8.197 -6.644 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.269 5.795 -6.506 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.615 6.833 -7.031 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.738 5.844 -8.222 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.896 6.396 -7.066 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.303 6.426 -8.798 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.545 7.845 -8.037 1.00 0.00 H new ATOM 422 N HIS A 25 -2.022 11.309 -10.629 1.00 0.00 N ATOM 423 CA HIS A 25 -2.454 12.270 -11.700 1.00 0.00 C ATOM 424 C HIS A 25 -2.216 11.649 -13.079 1.00 0.00 C ATOM 425 O HIS A 25 -1.527 10.656 -13.203 1.00 0.00 O ATOM 426 CB HIS A 25 -1.655 13.613 -11.585 1.00 0.00 C ATOM 427 CG HIS A 25 -0.297 13.435 -10.894 1.00 0.00 C ATOM 428 ND1 HIS A 25 -0.116 13.062 -9.667 1.00 0.00 N ATOM 429 CD2 HIS A 25 0.983 13.617 -11.383 1.00 0.00 C ATOM 430 CE1 HIS A 25 1.152 13.015 -9.408 1.00 0.00 C ATOM 431 NE2 HIS A 25 1.872 13.350 -10.447 1.00 0.00 N ATOM 0 H HIS A 25 -1.011 11.227 -10.518 1.00 0.00 H new ATOM 0 HA HIS A 25 -3.516 12.480 -11.572 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.500 14.025 -12.582 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.249 14.338 -11.029 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -0.859 12.839 -9.005 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.221 13.933 -12.388 1.00 0.00 H new ATOM 0 HE1 HIS A 25 1.565 12.733 -8.450 1.00 0.00 H new ATOM 439 N LEU A 26 -2.799 12.255 -14.084 1.00 0.00 N ATOM 440 CA LEU A 26 -2.722 11.690 -15.469 1.00 0.00 C ATOM 441 C LEU A 26 -1.280 11.697 -15.994 1.00 0.00 C ATOM 442 O LEU A 26 -0.439 12.398 -15.466 1.00 0.00 O ATOM 443 CB LEU A 26 -3.630 12.535 -16.378 1.00 0.00 C ATOM 444 CG LEU A 26 -5.088 11.995 -16.233 1.00 0.00 C ATOM 445 CD1 LEU A 26 -6.117 13.154 -16.321 1.00 0.00 C ATOM 446 CD2 LEU A 26 -5.359 10.926 -17.332 1.00 0.00 C ATOM 0 H LEU A 26 -3.329 13.123 -14.005 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.054 10.652 -15.459 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.582 13.586 -16.094 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.300 12.469 -17.415 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.199 11.530 -15.253 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.126 12.754 -16.217 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.927 13.871 -15.522 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.022 13.653 -17.286 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.377 10.549 -17.230 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.236 11.377 -18.317 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.654 10.102 -17.220 1.00 0.00 H new ATOM 458 N GLY A 27 -1.030 10.915 -17.017 1.00 0.00 N ATOM 459 CA GLY A 27 0.317 10.939 -17.676 1.00 0.00 C ATOM 460 C GLY A 27 1.366 10.191 -16.840 1.00 0.00 C ATOM 461 O GLY A 27 2.458 9.929 -17.307 1.00 0.00 O ATOM 0 H GLY A 27 -1.699 10.262 -17.425 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.248 10.486 -18.665 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.634 11.972 -17.820 1.00 0.00 H new ATOM 465 N ASP A 28 0.985 9.876 -15.627 1.00 0.00 N ATOM 466 CA ASP A 28 1.885 9.152 -14.679 1.00 0.00 C ATOM 467 C ASP A 28 1.592 7.657 -14.737 1.00 0.00 C ATOM 468 O ASP A 28 0.447 7.239 -14.712 1.00 0.00 O ATOM 469 CB ASP A 28 1.648 9.655 -13.252 1.00 0.00 C ATOM 470 CG ASP A 28 2.273 11.047 -13.105 1.00 0.00 C ATOM 471 OD1 ASP A 28 1.767 11.934 -13.776 1.00 0.00 O ATOM 472 OD2 ASP A 28 3.218 11.143 -12.339 1.00 0.00 O ATOM 0 H ASP A 28 0.065 10.096 -15.246 1.00 0.00 H new ATOM 0 HA ASP A 28 2.922 9.335 -14.962 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.580 9.697 -13.040 1.00 0.00 H new ATOM 0 HB3 ASP A 28 2.089 8.966 -12.532 1.00 0.00 H new ATOM 477 N ILE A 29 2.659 6.908 -14.817 1.00 0.00 N ATOM 478 CA ILE A 29 2.560 5.423 -14.834 1.00 0.00 C ATOM 479 C ILE A 29 3.208 4.870 -13.574 1.00 0.00 C ATOM 480 O ILE A 29 4.198 5.390 -13.095 1.00 0.00 O ATOM 481 CB ILE A 29 3.258 4.943 -16.140 1.00 0.00 C ATOM 482 CG1 ILE A 29 2.142 4.933 -17.200 1.00 0.00 C ATOM 483 CG2 ILE A 29 3.861 3.509 -16.027 1.00 0.00 C ATOM 484 CD1 ILE A 29 2.705 5.126 -18.620 1.00 0.00 C ATOM 0 H ILE A 29 3.611 7.271 -14.872 1.00 0.00 H new ATOM 0 HA ILE A 29 1.530 5.066 -14.835 1.00 0.00 H new ATOM 0 HB ILE A 29 4.095 5.600 -16.377 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.599 3.989 -17.149 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.425 5.725 -16.982 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.332 3.237 -16.972 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.606 3.489 -15.231 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.067 2.797 -15.799 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.887 5.113 -19.340 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.225 6.082 -18.678 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.402 4.319 -18.848 1.00 0.00 H new ATOM 496 N LEU A 30 2.608 3.819 -13.081 1.00 0.00 N ATOM 497 CA LEU A 30 3.107 3.173 -11.841 1.00 0.00 C ATOM 498 C LEU A 30 3.796 1.855 -12.217 1.00 0.00 C ATOM 499 O LEU A 30 3.303 1.148 -13.074 1.00 0.00 O ATOM 500 CB LEU A 30 1.911 2.908 -10.895 1.00 0.00 C ATOM 501 CG LEU A 30 1.540 4.176 -10.065 1.00 0.00 C ATOM 502 CD1 LEU A 30 1.045 5.319 -10.994 1.00 0.00 C ATOM 503 CD2 LEU A 30 0.403 3.801 -9.073 1.00 0.00 C ATOM 0 H LEU A 30 1.785 3.379 -13.492 1.00 0.00 H new ATOM 0 HA LEU A 30 3.823 3.819 -11.332 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.048 2.590 -11.480 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.156 2.089 -10.219 1.00 0.00 H new ATOM 0 HG LEU A 30 2.424 4.522 -9.530 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.792 6.193 -10.393 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.833 5.580 -11.701 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.162 4.987 -11.541 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.131 4.677 -8.484 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.467 3.454 -9.631 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.747 3.009 -8.408 1.00 0.00 H new ATOM 515 N THR A 31 4.905 1.564 -11.577 1.00 0.00 N ATOM 516 CA THR A 31 5.659 0.298 -11.885 1.00 0.00 C ATOM 517 C THR A 31 5.594 -0.669 -10.696 1.00 0.00 C ATOM 518 O THR A 31 5.598 -0.238 -9.561 1.00 0.00 O ATOM 519 CB THR A 31 7.134 0.649 -12.192 1.00 0.00 C ATOM 520 OG1 THR A 31 7.092 1.689 -13.164 1.00 0.00 O ATOM 521 CG2 THR A 31 7.845 -0.523 -12.911 1.00 0.00 C ATOM 0 H THR A 31 5.324 2.148 -10.853 1.00 0.00 H new ATOM 0 HA THR A 31 5.205 -0.186 -12.750 1.00 0.00 H new ATOM 0 HB THR A 31 7.647 0.898 -11.263 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.006 1.956 -13.398 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.880 -0.250 -13.115 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.822 -1.408 -12.275 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.334 -0.737 -13.850 1.00 0.00 H new ATOM 529 N VAL A 32 5.534 -1.945 -10.995 1.00 0.00 N ATOM 530 CA VAL A 32 5.346 -2.985 -9.942 1.00 0.00 C ATOM 531 C VAL A 32 6.503 -4.010 -9.974 1.00 0.00 C ATOM 532 O VAL A 32 7.345 -3.988 -10.851 1.00 0.00 O ATOM 533 CB VAL A 32 3.977 -3.723 -10.174 1.00 0.00 C ATOM 534 CG1 VAL A 32 2.959 -3.361 -9.074 1.00 0.00 C ATOM 535 CG2 VAL A 32 3.330 -3.433 -11.547 1.00 0.00 C ATOM 0 H VAL A 32 5.609 -2.313 -11.943 1.00 0.00 H new ATOM 0 HA VAL A 32 5.342 -2.499 -8.966 1.00 0.00 H new ATOM 0 HB VAL A 32 4.225 -4.784 -10.141 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.021 -3.885 -9.259 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.354 -3.656 -8.102 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.781 -2.286 -9.082 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.390 -3.979 -11.629 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.138 -2.364 -11.640 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.005 -3.751 -12.342 1.00 0.00 H new ATOM 545 N ASN A 33 6.483 -4.881 -8.993 1.00 0.00 N ATOM 546 CA ASN A 33 7.466 -6.012 -8.897 1.00 0.00 C ATOM 547 C ASN A 33 7.118 -7.227 -9.784 1.00 0.00 C ATOM 548 O ASN A 33 6.056 -7.301 -10.369 1.00 0.00 O ATOM 549 CB ASN A 33 7.552 -6.460 -7.398 1.00 0.00 C ATOM 550 CG ASN A 33 9.015 -6.730 -7.025 1.00 0.00 C ATOM 551 OD1 ASN A 33 9.895 -5.920 -7.247 1.00 0.00 O ATOM 552 ND2 ASN A 33 9.311 -7.867 -6.457 1.00 0.00 N ATOM 0 H ASN A 33 5.806 -4.855 -8.231 1.00 0.00 H new ATOM 0 HA ASN A 33 8.422 -5.642 -9.266 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.138 -5.685 -6.752 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.955 -7.358 -7.241 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.277 -8.073 -6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.577 -8.549 -6.269 1.00 0.00 H new ATOM 737 N GLU A 47 -2.756 -10.769 -12.914 1.00 0.00 N ATOM 738 CA GLU A 47 -2.171 -9.383 -12.904 1.00 0.00 C ATOM 739 C GLU A 47 -2.510 -8.554 -14.159 1.00 0.00 C ATOM 740 O GLU A 47 -1.657 -8.146 -14.926 1.00 0.00 O ATOM 741 CB GLU A 47 -0.623 -9.503 -12.718 1.00 0.00 C ATOM 742 CG GLU A 47 0.027 -10.614 -13.567 1.00 0.00 C ATOM 743 CD GLU A 47 1.552 -10.414 -13.527 1.00 0.00 C ATOM 744 OE1 GLU A 47 2.142 -10.891 -12.569 1.00 0.00 O ATOM 745 OE2 GLU A 47 2.039 -9.794 -14.459 1.00 0.00 O ATOM 0 HA GLU A 47 -2.622 -8.839 -12.074 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.162 -8.549 -12.973 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.407 -9.691 -11.666 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.239 -11.596 -13.177 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.336 -10.570 -14.594 1.00 0.00 H new ATOM 752 N ALA A 48 -3.791 -8.346 -14.308 1.00 0.00 N ATOM 753 CA ALA A 48 -4.352 -7.674 -15.526 1.00 0.00 C ATOM 754 C ALA A 48 -5.783 -7.177 -15.277 1.00 0.00 C ATOM 755 O ALA A 48 -6.331 -6.485 -16.114 1.00 0.00 O ATOM 756 CB ALA A 48 -4.339 -8.683 -16.705 1.00 0.00 C ATOM 0 H ALA A 48 -4.493 -8.620 -13.620 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.737 -6.807 -15.766 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.745 -8.206 -17.597 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.315 -9.003 -16.899 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.948 -9.550 -16.449 1.00 0.00 H new ATOM 762 N LYS A 49 -6.338 -7.541 -14.145 1.00 0.00 N ATOM 763 CA LYS A 49 -7.764 -7.206 -13.828 1.00 0.00 C ATOM 764 C LYS A 49 -7.879 -6.431 -12.488 1.00 0.00 C ATOM 765 O LYS A 49 -8.288 -6.998 -11.492 1.00 0.00 O ATOM 766 CB LYS A 49 -8.553 -8.519 -13.762 1.00 0.00 C ATOM 767 CG LYS A 49 -8.637 -9.157 -15.165 1.00 0.00 C ATOM 768 CD LYS A 49 -8.936 -10.646 -14.983 1.00 0.00 C ATOM 769 CE LYS A 49 -9.331 -11.299 -16.322 1.00 0.00 C ATOM 770 NZ LYS A 49 -10.599 -10.709 -16.843 1.00 0.00 N ATOM 0 H LYS A 49 -5.855 -8.065 -13.415 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.169 -6.557 -14.604 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.071 -9.208 -13.069 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.556 -8.331 -13.379 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -9.419 -8.680 -15.756 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.700 -9.018 -15.705 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.060 -11.149 -14.574 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -9.743 -10.773 -14.261 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -8.532 -11.158 -17.050 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -9.453 -12.374 -16.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.035 -11.367 -17.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.254 -10.541 -16.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -10.393 -9.808 -17.320 1.00 0.00 H new ATOM 784 N PRO A 50 -7.523 -5.161 -12.479 1.00 0.00 N ATOM 785 CA PRO A 50 -7.637 -4.311 -11.257 1.00 0.00 C ATOM 786 C PRO A 50 -9.071 -4.226 -10.697 1.00 0.00 C ATOM 787 O PRO A 50 -9.272 -3.747 -9.597 1.00 0.00 O ATOM 788 CB PRO A 50 -7.106 -2.926 -11.657 1.00 0.00 C ATOM 789 CG PRO A 50 -6.638 -3.019 -13.135 1.00 0.00 C ATOM 790 CD PRO A 50 -6.974 -4.434 -13.654 1.00 0.00 C ATOM 0 HA PRO A 50 -7.060 -4.751 -10.444 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.884 -2.170 -11.547 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.280 -2.630 -11.010 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -7.137 -2.263 -13.741 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -5.567 -2.831 -13.208 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.700 -4.393 -14.466 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -6.086 -4.931 -14.045 1.00 0.00 H new ATOM 798 N GLU A 51 -10.014 -4.697 -11.477 1.00 0.00 N ATOM 799 CA GLU A 51 -11.442 -4.723 -11.038 1.00 0.00 C ATOM 800 C GLU A 51 -11.652 -5.684 -9.859 1.00 0.00 C ATOM 801 O GLU A 51 -12.386 -5.368 -8.943 1.00 0.00 O ATOM 802 CB GLU A 51 -12.314 -5.157 -12.234 1.00 0.00 C ATOM 803 CG GLU A 51 -12.629 -3.932 -13.115 1.00 0.00 C ATOM 804 CD GLU A 51 -13.201 -4.407 -14.465 1.00 0.00 C ATOM 805 OE1 GLU A 51 -14.347 -4.826 -14.453 1.00 0.00 O ATOM 806 OE2 GLU A 51 -12.462 -4.326 -15.433 1.00 0.00 O ATOM 0 H GLU A 51 -9.851 -5.069 -12.412 1.00 0.00 H new ATOM 0 HA GLU A 51 -11.726 -3.726 -10.700 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -11.794 -5.915 -12.820 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -13.240 -5.609 -11.877 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -13.346 -3.283 -12.612 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -11.725 -3.344 -13.277 1.00 0.00 H new ATOM 813 N GLU A 52 -11.004 -6.822 -9.914 1.00 0.00 N ATOM 814 CA GLU A 52 -11.155 -7.838 -8.820 1.00 0.00 C ATOM 815 C GLU A 52 -10.099 -7.660 -7.720 1.00 0.00 C ATOM 816 O GLU A 52 -10.297 -8.114 -6.611 1.00 0.00 O ATOM 817 CB GLU A 52 -11.042 -9.258 -9.430 1.00 0.00 C ATOM 818 CG GLU A 52 -9.807 -9.359 -10.343 1.00 0.00 C ATOM 819 CD GLU A 52 -9.604 -10.815 -10.788 1.00 0.00 C ATOM 820 OE1 GLU A 52 -10.241 -11.177 -11.764 1.00 0.00 O ATOM 821 OE2 GLU A 52 -8.824 -11.483 -10.128 1.00 0.00 O ATOM 0 H GLU A 52 -10.375 -7.094 -10.670 1.00 0.00 H new ATOM 0 HA GLU A 52 -12.133 -7.698 -8.359 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -10.973 -9.998 -8.632 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -11.942 -9.487 -10.000 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -9.935 -8.718 -11.215 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -8.923 -9.005 -9.814 1.00 0.00 H new ATOM 828 N ILE A 53 -9.011 -7.007 -8.051 1.00 0.00 N ATOM 829 CA ILE A 53 -7.927 -6.780 -7.041 1.00 0.00 C ATOM 830 C ILE A 53 -8.287 -5.557 -6.188 1.00 0.00 C ATOM 831 O ILE A 53 -8.883 -4.620 -6.684 1.00 0.00 O ATOM 832 CB ILE A 53 -6.584 -6.539 -7.778 1.00 0.00 C ATOM 833 CG1 ILE A 53 -6.371 -7.675 -8.818 1.00 0.00 C ATOM 834 CG2 ILE A 53 -5.402 -6.554 -6.755 1.00 0.00 C ATOM 835 CD1 ILE A 53 -5.076 -7.449 -9.615 1.00 0.00 C ATOM 0 H ILE A 53 -8.826 -6.621 -8.977 1.00 0.00 H new ATOM 0 HA ILE A 53 -7.827 -7.652 -6.395 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.613 -5.570 -8.276 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.326 -8.637 -8.308 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.221 -7.714 -9.500 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -4.463 -6.384 -7.282 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -5.551 -5.767 -6.015 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -5.367 -7.521 -6.254 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -4.947 -8.256 -10.337 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -5.135 -6.497 -10.142 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -4.226 -7.434 -8.932 1.00 0.00 H new ATOM 847 N GLY A 54 -7.912 -5.608 -4.933 1.00 0.00 N ATOM 848 CA GLY A 54 -8.275 -4.510 -3.989 1.00 0.00 C ATOM 849 C GLY A 54 -7.194 -3.439 -4.015 1.00 0.00 C ATOM 850 O GLY A 54 -7.264 -2.487 -4.769 1.00 0.00 O ATOM 0 H GLY A 54 -7.368 -6.367 -4.522 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.236 -4.078 -4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.385 -4.906 -2.979 1.00 0.00 H new ATOM 854 N TRP A 55 -6.227 -3.655 -3.174 1.00 0.00 N ATOM 855 CA TRP A 55 -5.061 -2.728 -3.078 1.00 0.00 C ATOM 856 C TRP A 55 -3.966 -3.170 -4.042 1.00 0.00 C ATOM 857 O TRP A 55 -3.773 -4.346 -4.276 1.00 0.00 O ATOM 858 CB TRP A 55 -4.561 -2.745 -1.629 1.00 0.00 C ATOM 859 CG TRP A 55 -5.479 -1.791 -0.868 1.00 0.00 C ATOM 860 CD1 TRP A 55 -6.504 -2.159 -0.053 1.00 0.00 C ATOM 861 CD2 TRP A 55 -5.414 -0.444 -0.920 1.00 0.00 C ATOM 862 NE1 TRP A 55 -6.994 -1.000 0.332 1.00 0.00 N ATOM 863 CE2 TRP A 55 -6.413 0.091 -0.137 1.00 0.00 C ATOM 864 CE3 TRP A 55 -4.548 0.386 -1.605 1.00 0.00 C ATOM 865 CZ2 TRP A 55 -6.546 1.458 -0.037 1.00 0.00 C ATOM 866 CZ3 TRP A 55 -4.686 1.747 -1.505 1.00 0.00 C ATOM 867 CH2 TRP A 55 -5.681 2.284 -0.724 1.00 0.00 C ATOM 0 H TRP A 55 -6.191 -4.449 -2.535 1.00 0.00 H new ATOM 0 HA TRP A 55 -5.351 -1.713 -3.351 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -4.606 -3.750 -1.210 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -3.522 -2.421 -1.569 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.833 -3.153 0.212 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.790 -0.946 0.967 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -3.765 -0.035 -2.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.326 1.882 0.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.011 2.398 -2.041 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.786 3.356 -0.648 1.00 0.00 H new ATOM 878 N LEU A 56 -3.294 -2.186 -4.574 1.00 0.00 N ATOM 879 CA LEU A 56 -2.005 -2.410 -5.294 1.00 0.00 C ATOM 880 C LEU A 56 -0.928 -1.537 -4.641 1.00 0.00 C ATOM 881 O LEU A 56 -1.099 -0.341 -4.520 1.00 0.00 O ATOM 882 CB LEU A 56 -2.184 -2.018 -6.769 1.00 0.00 C ATOM 883 CG LEU A 56 -3.408 -2.760 -7.410 1.00 0.00 C ATOM 884 CD1 LEU A 56 -4.653 -1.831 -7.462 1.00 0.00 C ATOM 885 CD2 LEU A 56 -3.066 -3.275 -8.830 1.00 0.00 C ATOM 0 H LEU A 56 -3.591 -1.211 -4.539 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.708 -3.457 -5.239 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.328 -0.940 -6.846 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.278 -2.259 -7.324 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.641 -3.619 -6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.489 -2.368 -7.910 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.920 -1.523 -6.451 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -4.424 -0.950 -8.061 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.933 -3.785 -9.250 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.796 -2.433 -9.467 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -2.228 -3.970 -8.773 1.00 0.00 H new ATOM 897 N ASN A 57 0.146 -2.164 -4.239 1.00 0.00 N ATOM 898 CA ASN A 57 1.368 -1.409 -3.832 1.00 0.00 C ATOM 899 C ASN A 57 2.309 -1.288 -5.040 1.00 0.00 C ATOM 900 O ASN A 57 2.754 -2.288 -5.572 1.00 0.00 O ATOM 901 CB ASN A 57 2.045 -2.174 -2.685 1.00 0.00 C ATOM 902 CG ASN A 57 3.010 -1.273 -1.893 1.00 0.00 C ATOM 903 OD1 ASN A 57 3.248 -0.051 -2.292 1.00 0.00 O flip ATOM 904 ND2 ASN A 57 3.558 -1.683 -0.890 1.00 0.00 N flip ATOM 0 H ASN A 57 0.230 -3.179 -4.175 1.00 0.00 H new ATOM 0 HA ASN A 57 1.113 -0.405 -3.493 1.00 0.00 H new ATOM 0 HB2 ASN A 57 1.284 -2.572 -2.013 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.591 -3.027 -3.088 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.383 -2.634 -0.566 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.194 -1.076 -0.372 1.00 0.00 H new ATOM 911 N GLY A 58 2.580 -0.069 -5.433 1.00 0.00 N ATOM 912 CA GLY A 58 3.627 0.182 -6.471 1.00 0.00 C ATOM 913 C GLY A 58 4.399 1.465 -6.156 1.00 0.00 C ATOM 914 O GLY A 58 4.329 1.979 -5.055 1.00 0.00 O ATOM 0 H GLY A 58 2.118 0.768 -5.078 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.315 -0.662 -6.513 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.161 0.263 -7.453 1.00 0.00 H new ATOM 918 N TYR A 59 5.123 1.937 -7.140 1.00 0.00 N ATOM 919 CA TYR A 59 5.931 3.182 -6.978 1.00 0.00 C ATOM 920 C TYR A 59 5.812 4.037 -8.248 1.00 0.00 C ATOM 921 O TYR A 59 5.911 3.528 -9.348 1.00 0.00 O ATOM 922 CB TYR A 59 7.417 2.797 -6.728 1.00 0.00 C ATOM 923 CG TYR A 59 7.600 1.270 -6.640 1.00 0.00 C ATOM 924 CD1 TYR A 59 7.469 0.601 -5.438 1.00 0.00 C ATOM 925 CD2 TYR A 59 7.887 0.550 -7.780 1.00 0.00 C ATOM 926 CE1 TYR A 59 7.621 -0.770 -5.383 1.00 0.00 C ATOM 927 CE2 TYR A 59 8.037 -0.819 -7.727 1.00 0.00 C ATOM 928 CZ TYR A 59 7.906 -1.490 -6.529 1.00 0.00 C ATOM 929 OH TYR A 59 8.055 -2.862 -6.484 1.00 0.00 O ATOM 0 H TYR A 59 5.188 1.505 -8.062 1.00 0.00 H new ATOM 0 HA TYR A 59 5.562 3.757 -6.129 1.00 0.00 H new ATOM 0 HB2 TYR A 59 8.036 3.192 -7.533 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.763 3.259 -5.803 1.00 0.00 H new ATOM 0 HD1 TYR A 59 7.247 1.153 -4.537 1.00 0.00 H new ATOM 0 HD2 TYR A 59 7.995 1.064 -8.724 1.00 0.00 H new ATOM 0 HE1 TYR A 59 7.517 -1.284 -4.439 1.00 0.00 H new ATOM 0 HE2 TYR A 59 8.259 -1.370 -8.629 1.00 0.00 H new ATOM 0 HH TYR A 59 8.251 -3.199 -7.383 1.00 0.00 H new ATOM 939 N ASN A 60 5.606 5.313 -8.040 1.00 0.00 N ATOM 940 CA ASN A 60 5.568 6.295 -9.170 1.00 0.00 C ATOM 941 C ASN A 60 6.959 6.947 -9.286 1.00 0.00 C ATOM 942 O ASN A 60 7.170 8.076 -8.886 1.00 0.00 O ATOM 943 CB ASN A 60 4.444 7.317 -8.840 1.00 0.00 C ATOM 944 CG ASN A 60 4.064 8.200 -10.044 1.00 0.00 C ATOM 945 OD1 ASN A 60 4.416 7.957 -11.181 1.00 0.00 O ATOM 946 ND2 ASN A 60 3.325 9.251 -9.815 1.00 0.00 N ATOM 0 H ASN A 60 5.460 5.724 -7.118 1.00 0.00 H new ATOM 0 HA ASN A 60 5.346 5.836 -10.133 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.560 6.779 -8.497 1.00 0.00 H new ATOM 0 HB3 ASN A 60 4.769 7.954 -8.017 1.00 0.00 H new ATOM 0 HD21 ASN A 60 3.049 9.858 -10.587 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.023 9.465 -8.864 1.00 0.00 H new ATOM 953 N GLU A 61 7.865 6.176 -9.843 1.00 0.00 N ATOM 954 CA GLU A 61 9.222 6.684 -10.245 1.00 0.00 C ATOM 955 C GLU A 61 9.167 8.058 -10.939 1.00 0.00 C ATOM 956 O GLU A 61 10.074 8.854 -10.787 1.00 0.00 O ATOM 957 CB GLU A 61 9.887 5.661 -11.203 1.00 0.00 C ATOM 958 CG GLU A 61 9.984 4.274 -10.526 1.00 0.00 C ATOM 959 CD GLU A 61 10.971 3.378 -11.303 1.00 0.00 C ATOM 960 OE1 GLU A 61 10.541 2.833 -12.308 1.00 0.00 O ATOM 961 OE2 GLU A 61 12.101 3.283 -10.849 1.00 0.00 O ATOM 0 H GLU A 61 7.717 5.187 -10.042 1.00 0.00 H new ATOM 0 HA GLU A 61 9.804 6.804 -9.331 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.307 5.584 -12.123 1.00 0.00 H new ATOM 0 HB3 GLU A 61 10.882 6.007 -11.481 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.316 4.386 -9.494 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.000 3.805 -10.495 1.00 0.00 H new ATOM 968 N THR A 62 8.102 8.284 -11.672 1.00 0.00 N ATOM 969 CA THR A 62 7.903 9.588 -12.388 1.00 0.00 C ATOM 970 C THR A 62 7.984 10.775 -11.419 1.00 0.00 C ATOM 971 O THR A 62 8.693 11.728 -11.673 1.00 0.00 O ATOM 972 CB THR A 62 6.514 9.585 -13.086 1.00 0.00 C ATOM 973 OG1 THR A 62 6.470 8.369 -13.822 1.00 0.00 O ATOM 974 CG2 THR A 62 6.400 10.704 -14.154 1.00 0.00 C ATOM 0 H THR A 62 7.349 7.609 -11.807 1.00 0.00 H new ATOM 0 HA THR A 62 8.697 9.697 -13.127 1.00 0.00 H new ATOM 0 HB THR A 62 5.733 9.715 -12.337 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.612 8.301 -14.290 1.00 0.00 H new ATOM 0 HG21 THR A 62 5.414 10.666 -14.617 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.541 11.675 -13.680 1.00 0.00 H new ATOM 0 HG23 THR A 62 7.165 10.558 -14.917 1.00 0.00 H new ATOM 982 N THR A 63 7.253 10.671 -10.340 1.00 0.00 N ATOM 983 CA THR A 63 7.283 11.732 -9.281 1.00 0.00 C ATOM 984 C THR A 63 8.308 11.388 -8.190 1.00 0.00 C ATOM 985 O THR A 63 8.530 12.173 -7.288 1.00 0.00 O ATOM 986 CB THR A 63 5.874 11.860 -8.656 1.00 0.00 C ATOM 987 OG1 THR A 63 5.486 10.540 -8.292 1.00 0.00 O ATOM 988 CG2 THR A 63 4.832 12.316 -9.704 1.00 0.00 C ATOM 0 H THR A 63 6.629 9.889 -10.142 1.00 0.00 H new ATOM 0 HA THR A 63 7.577 12.678 -9.736 1.00 0.00 H new ATOM 0 HB THR A 63 5.909 12.573 -7.833 1.00 0.00 H new ATOM 0 HG1 THR A 63 4.594 10.561 -7.886 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.853 12.396 -9.232 1.00 0.00 H new ATOM 0 HG22 THR A 63 5.121 13.287 -10.106 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.787 11.587 -10.513 1.00 0.00 H new ATOM 996 N GLY A 64 8.901 10.224 -8.309 1.00 0.00 N ATOM 997 CA GLY A 64 9.836 9.724 -7.256 1.00 0.00 C ATOM 998 C GLY A 64 9.120 9.548 -5.913 1.00 0.00 C ATOM 999 O GLY A 64 9.483 10.169 -4.933 1.00 0.00 O ATOM 0 H GLY A 64 8.774 9.593 -9.101 1.00 0.00 H new ATOM 0 HA2 GLY A 64 10.264 8.772 -7.570 1.00 0.00 H new ATOM 0 HA3 GLY A 64 10.664 10.423 -7.140 1.00 0.00 H new ATOM 1003 N GLU A 65 8.121 8.702 -5.923 1.00 0.00 N ATOM 1004 CA GLU A 65 7.285 8.472 -4.703 1.00 0.00 C ATOM 1005 C GLU A 65 6.930 6.985 -4.605 1.00 0.00 C ATOM 1006 O GLU A 65 6.897 6.291 -5.603 1.00 0.00 O ATOM 1007 CB GLU A 65 5.997 9.323 -4.809 1.00 0.00 C ATOM 1008 CG GLU A 65 5.980 10.398 -3.702 1.00 0.00 C ATOM 1009 CD GLU A 65 4.675 11.222 -3.791 1.00 0.00 C ATOM 1010 OE1 GLU A 65 4.439 11.774 -4.855 1.00 0.00 O ATOM 1011 OE2 GLU A 65 3.977 11.260 -2.790 1.00 0.00 O ATOM 0 H GLU A 65 7.845 8.152 -6.737 1.00 0.00 H new ATOM 0 HA GLU A 65 7.836 8.763 -3.809 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.945 9.798 -5.789 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.120 8.682 -4.718 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.056 9.926 -2.723 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.843 11.055 -3.807 1.00 0.00 H new ATOM 1018 N ARG A 66 6.676 6.552 -3.396 1.00 0.00 N ATOM 1019 CA ARG A 66 6.302 5.126 -3.140 1.00 0.00 C ATOM 1020 C ARG A 66 5.013 5.104 -2.326 1.00 0.00 C ATOM 1021 O ARG A 66 4.879 5.847 -1.373 1.00 0.00 O ATOM 1022 CB ARG A 66 7.419 4.432 -2.349 1.00 0.00 C ATOM 1023 CG ARG A 66 8.621 4.144 -3.271 1.00 0.00 C ATOM 1024 CD ARG A 66 9.943 4.426 -2.523 1.00 0.00 C ATOM 1025 NE ARG A 66 10.034 3.519 -1.338 1.00 0.00 N ATOM 1026 CZ ARG A 66 10.740 3.876 -0.298 1.00 0.00 C ATOM 1027 NH1 ARG A 66 10.165 4.558 0.654 1.00 0.00 N ATOM 1028 NH2 ARG A 66 11.998 3.536 -0.238 1.00 0.00 N ATOM 0 H ARG A 66 6.713 7.136 -2.561 1.00 0.00 H new ATOM 0 HA ARG A 66 6.159 4.602 -4.085 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.732 5.063 -1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.048 3.501 -1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.595 3.106 -3.601 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.560 4.765 -4.165 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.793 4.265 -3.186 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.980 5.468 -2.204 1.00 0.00 H new ATOM 0 HE ARG A 66 9.546 2.623 -1.341 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.178 4.805 0.580 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.702 4.844 1.472 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.418 2.999 -0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.562 3.807 0.567 1.00 0.00 H new ATOM 1042 N GLY A 67 4.106 4.251 -2.722 1.00 0.00 N ATOM 1043 CA GLY A 67 2.873 4.068 -1.903 1.00 0.00 C ATOM 1044 C GLY A 67 1.918 3.043 -2.500 1.00 0.00 C ATOM 1045 O GLY A 67 2.244 2.313 -3.416 1.00 0.00 O ATOM 0 H GLY A 67 4.163 3.680 -3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.153 3.755 -0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 67 2.360 5.025 -1.808 1.00 0.00 H new ATOM 1049 N ASP A 68 0.743 3.043 -1.930 1.00 0.00 N ATOM 1050 CA ASP A 68 -0.336 2.106 -2.358 1.00 0.00 C ATOM 1051 C ASP A 68 -1.416 2.891 -3.107 1.00 0.00 C ATOM 1052 O ASP A 68 -1.454 4.105 -3.056 1.00 0.00 O ATOM 1053 CB ASP A 68 -0.917 1.435 -1.106 1.00 0.00 C ATOM 1054 CG ASP A 68 0.222 0.686 -0.393 1.00 0.00 C ATOM 1055 OD1 ASP A 68 0.881 1.329 0.408 1.00 0.00 O ATOM 1056 OD2 ASP A 68 0.370 -0.485 -0.697 1.00 0.00 O ATOM 0 H ASP A 68 0.480 3.668 -1.168 1.00 0.00 H new ATOM 0 HA ASP A 68 0.057 1.340 -3.026 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.355 2.181 -0.443 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -1.714 0.744 -1.380 1.00 0.00 H new ATOM 1061 N PHE A 69 -2.265 2.164 -3.783 1.00 0.00 N ATOM 1062 CA PHE A 69 -3.431 2.788 -4.477 1.00 0.00 C ATOM 1063 C PHE A 69 -4.497 1.715 -4.748 1.00 0.00 C ATOM 1064 O PHE A 69 -4.145 0.590 -5.050 1.00 0.00 O ATOM 1065 CB PHE A 69 -2.964 3.413 -5.807 1.00 0.00 C ATOM 1066 CG PHE A 69 -2.303 2.370 -6.728 1.00 0.00 C ATOM 1067 CD1 PHE A 69 -1.013 1.929 -6.494 1.00 0.00 C ATOM 1068 CD2 PHE A 69 -3.001 1.864 -7.809 1.00 0.00 C ATOM 1069 CE1 PHE A 69 -0.431 1.000 -7.329 1.00 0.00 C ATOM 1070 CE2 PHE A 69 -2.421 0.934 -8.643 1.00 0.00 C ATOM 1071 CZ PHE A 69 -1.136 0.500 -8.406 1.00 0.00 C ATOM 0 H PHE A 69 -2.200 1.151 -3.886 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.859 3.568 -3.847 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -3.817 3.860 -6.318 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -2.257 4.217 -5.602 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -0.458 2.315 -5.652 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -4.009 2.201 -8.001 1.00 0.00 H new ATOM 0 HE1 PHE A 69 0.578 0.663 -7.141 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -2.975 0.545 -9.484 1.00 0.00 H new ATOM 0 HZ PHE A 69 -0.681 -0.229 -9.060 1.00 0.00 H new ATOM 1081 N PRO A 70 -5.763 2.061 -4.642 1.00 0.00 N ATOM 1082 CA PRO A 70 -6.862 1.147 -5.035 1.00 0.00 C ATOM 1083 C PRO A 70 -6.843 0.884 -6.552 1.00 0.00 C ATOM 1084 O PRO A 70 -6.336 1.690 -7.309 1.00 0.00 O ATOM 1085 CB PRO A 70 -8.159 1.824 -4.589 1.00 0.00 C ATOM 1086 CG PRO A 70 -7.777 3.233 -4.054 1.00 0.00 C ATOM 1087 CD PRO A 70 -6.246 3.371 -4.128 1.00 0.00 C ATOM 0 HA PRO A 70 -6.758 0.170 -4.564 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -8.858 1.904 -5.422 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -8.653 1.238 -3.814 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.259 4.010 -4.648 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -8.122 3.357 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -5.955 4.186 -4.791 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -5.822 3.590 -3.148 1.00 0.00 H new ATOM 1095 N GLY A 71 -7.398 -0.233 -6.942 1.00 0.00 N ATOM 1096 CA GLY A 71 -7.436 -0.614 -8.389 1.00 0.00 C ATOM 1097 C GLY A 71 -8.694 -0.058 -9.065 1.00 0.00 C ATOM 1098 O GLY A 71 -9.399 -0.786 -9.740 1.00 0.00 O ATOM 0 H GLY A 71 -7.833 -0.908 -6.313 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.548 -0.233 -8.893 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.416 -1.700 -8.485 1.00 0.00 H new ATOM 1102 N THR A 72 -8.932 1.217 -8.862 1.00 0.00 N ATOM 1103 CA THR A 72 -10.142 1.875 -9.464 1.00 0.00 C ATOM 1104 C THR A 72 -9.828 3.175 -10.213 1.00 0.00 C ATOM 1105 O THR A 72 -10.524 3.529 -11.145 1.00 0.00 O ATOM 1106 CB THR A 72 -11.160 2.133 -8.317 1.00 0.00 C ATOM 1107 OG1 THR A 72 -12.282 2.768 -8.922 1.00 0.00 O ATOM 1108 CG2 THR A 72 -10.636 3.142 -7.267 1.00 0.00 C ATOM 0 H THR A 72 -8.341 1.833 -8.305 1.00 0.00 H new ATOM 0 HA THR A 72 -10.555 1.205 -10.219 1.00 0.00 H new ATOM 0 HB THR A 72 -11.369 1.184 -7.824 1.00 0.00 H new ATOM 0 HG1 THR A 72 -12.960 2.953 -8.239 1.00 0.00 H new ATOM 0 HG21 THR A 72 -11.388 3.283 -6.491 1.00 0.00 H new ATOM 0 HG22 THR A 72 -9.720 2.758 -6.819 1.00 0.00 H new ATOM 0 HG23 THR A 72 -10.431 4.097 -7.751 1.00 0.00 H new ATOM 1116 N TYR A 73 -8.794 3.836 -9.780 1.00 0.00 N ATOM 1117 CA TYR A 73 -8.420 5.158 -10.386 1.00 0.00 C ATOM 1118 C TYR A 73 -7.326 5.000 -11.453 1.00 0.00 C ATOM 1119 O TYR A 73 -6.725 5.966 -11.883 1.00 0.00 O ATOM 1120 CB TYR A 73 -7.940 6.091 -9.259 1.00 0.00 C ATOM 1121 CG TYR A 73 -9.067 6.294 -8.227 1.00 0.00 C ATOM 1122 CD1 TYR A 73 -10.310 6.766 -8.611 1.00 0.00 C ATOM 1123 CD2 TYR A 73 -8.846 6.009 -6.894 1.00 0.00 C ATOM 1124 CE1 TYR A 73 -11.309 6.947 -7.681 1.00 0.00 C ATOM 1125 CE2 TYR A 73 -9.847 6.190 -5.963 1.00 0.00 C ATOM 1126 CZ TYR A 73 -11.085 6.662 -6.351 1.00 0.00 C ATOM 1127 OH TYR A 73 -12.084 6.843 -5.417 1.00 0.00 O ATOM 0 H TYR A 73 -8.182 3.521 -9.027 1.00 0.00 H new ATOM 0 HA TYR A 73 -9.292 5.583 -10.883 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -7.062 5.665 -8.772 1.00 0.00 H new ATOM 0 HB3 TYR A 73 -7.639 7.052 -9.675 1.00 0.00 H new ATOM 0 HD1 TYR A 73 -10.498 6.994 -9.650 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -7.881 5.641 -6.578 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -12.275 7.315 -7.996 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -9.661 5.961 -4.924 1.00 0.00 H new ATOM 0 HH TYR A 73 -11.752 6.591 -4.530 1.00 0.00 H new ATOM 1137 N VAL A 74 -7.117 3.768 -11.843 1.00 0.00 N ATOM 1138 CA VAL A 74 -5.963 3.385 -12.720 1.00 0.00 C ATOM 1139 C VAL A 74 -6.471 2.359 -13.751 1.00 0.00 C ATOM 1140 O VAL A 74 -7.628 1.983 -13.737 1.00 0.00 O ATOM 1141 CB VAL A 74 -4.828 2.744 -11.855 1.00 0.00 C ATOM 1142 CG1 VAL A 74 -4.031 3.825 -11.064 1.00 0.00 C ATOM 1143 CG2 VAL A 74 -5.429 1.685 -10.877 1.00 0.00 C ATOM 0 H VAL A 74 -7.717 2.986 -11.582 1.00 0.00 H new ATOM 0 HA VAL A 74 -5.562 4.265 -13.223 1.00 0.00 H new ATOM 0 HB VAL A 74 -4.131 2.249 -12.531 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -3.251 3.343 -10.474 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -3.576 4.526 -11.764 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -4.708 4.363 -10.400 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -4.630 1.246 -10.280 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -6.151 2.167 -10.218 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -5.927 0.902 -11.449 1.00 0.00 H new ATOM 1153 N GLU A 75 -5.579 1.942 -14.615 1.00 0.00 N ATOM 1154 CA GLU A 75 -5.911 0.913 -15.650 1.00 0.00 C ATOM 1155 C GLU A 75 -4.631 0.137 -15.964 1.00 0.00 C ATOM 1156 O GLU A 75 -3.679 0.711 -16.459 1.00 0.00 O ATOM 1157 CB GLU A 75 -6.445 1.645 -16.893 1.00 0.00 C ATOM 1158 CG GLU A 75 -6.720 0.672 -18.066 1.00 0.00 C ATOM 1159 CD GLU A 75 -7.982 1.139 -18.816 1.00 0.00 C ATOM 1160 OE1 GLU A 75 -7.838 2.066 -19.597 1.00 0.00 O ATOM 1161 OE2 GLU A 75 -9.020 0.548 -18.569 1.00 0.00 O ATOM 0 H GLU A 75 -4.616 2.278 -14.647 1.00 0.00 H new ATOM 0 HA GLU A 75 -6.671 0.212 -15.306 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -7.364 2.172 -16.636 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -5.723 2.398 -17.208 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -5.866 0.647 -18.743 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -6.858 -0.342 -17.690 1.00 0.00 H new ATOM 1168 N TYR A 76 -4.642 -1.139 -15.672 1.00 0.00 N ATOM 1169 CA TYR A 76 -3.543 -2.042 -16.135 1.00 0.00 C ATOM 1170 C TYR A 76 -3.332 -1.875 -17.643 1.00 0.00 C ATOM 1171 O TYR A 76 -4.268 -1.974 -18.411 1.00 0.00 O ATOM 1172 CB TYR A 76 -3.930 -3.500 -15.799 1.00 0.00 C ATOM 1173 CG TYR A 76 -2.993 -4.490 -16.504 1.00 0.00 C ATOM 1174 CD1 TYR A 76 -1.753 -4.793 -15.978 1.00 0.00 C ATOM 1175 CD2 TYR A 76 -3.394 -5.098 -17.677 1.00 0.00 C ATOM 1176 CE1 TYR A 76 -0.928 -5.693 -16.619 1.00 0.00 C ATOM 1177 CE2 TYR A 76 -2.572 -5.997 -18.315 1.00 0.00 C ATOM 1178 CZ TYR A 76 -1.333 -6.299 -17.790 1.00 0.00 C ATOM 1179 OH TYR A 76 -0.511 -7.204 -18.428 1.00 0.00 O ATOM 0 H TYR A 76 -5.372 -1.598 -15.128 1.00 0.00 H new ATOM 0 HA TYR A 76 -2.610 -1.788 -15.631 1.00 0.00 H new ATOM 0 HB2 TYR A 76 -3.884 -3.654 -14.721 1.00 0.00 H new ATOM 0 HB3 TYR A 76 -4.960 -3.687 -16.104 1.00 0.00 H new ATOM 0 HD1 TYR A 76 -1.428 -4.324 -15.061 1.00 0.00 H new ATOM 0 HD2 TYR A 76 -4.361 -4.866 -18.097 1.00 0.00 H new ATOM 0 HE1 TYR A 76 0.041 -5.925 -16.202 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -2.898 -6.468 -19.230 1.00 0.00 H new ATOM 0 HH TYR A 76 -0.954 -7.534 -19.237 1.00 0.00 H new ATOM 1189 N ILE A 77 -2.101 -1.622 -18.002 1.00 0.00 N ATOM 1190 CA ILE A 77 -1.747 -1.490 -19.448 1.00 0.00 C ATOM 1191 C ILE A 77 -1.082 -2.775 -19.936 1.00 0.00 C ATOM 1192 O ILE A 77 -1.558 -3.359 -20.891 1.00 0.00 O ATOM 1193 CB ILE A 77 -0.777 -0.281 -19.664 1.00 0.00 C ATOM 1194 CG1 ILE A 77 0.113 0.012 -18.426 1.00 0.00 C ATOM 1195 CG2 ILE A 77 -1.602 0.986 -19.979 1.00 0.00 C ATOM 1196 CD1 ILE A 77 1.313 0.878 -18.865 1.00 0.00 C ATOM 0 H ILE A 77 -1.322 -1.501 -17.355 1.00 0.00 H new ATOM 0 HA ILE A 77 -2.660 -1.314 -20.017 1.00 0.00 H new ATOM 0 HB ILE A 77 -0.120 -0.549 -20.491 1.00 0.00 H new ATOM 0 HG12 ILE A 77 -0.465 0.530 -17.660 1.00 0.00 H new ATOM 0 HG13 ILE A 77 0.463 -0.921 -17.985 1.00 0.00 H new ATOM 0 HG21 ILE A 77 -0.929 1.830 -20.130 1.00 0.00 H new ATOM 0 HG22 ILE A 77 -2.188 0.823 -20.883 1.00 0.00 H new ATOM 0 HG23 ILE A 77 -2.272 1.200 -19.146 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.944 1.089 -18.002 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.893 0.342 -19.616 1.00 0.00 H new ATOM 0 HD13 ILE A 77 0.950 1.815 -19.287 1.00 0.00 H new ATOM 1208 N GLY A 78 -0.017 -3.184 -19.288 1.00 0.00 N ATOM 1209 CA GLY A 78 0.732 -4.357 -19.815 1.00 0.00 C ATOM 1210 C GLY A 78 1.714 -4.916 -18.799 1.00 0.00 C ATOM 1211 O GLY A 78 2.088 -4.271 -17.836 1.00 0.00 O ATOM 0 H GLY A 78 0.356 -2.764 -18.436 1.00 0.00 H new ATOM 0 HA2 GLY A 78 0.027 -5.137 -20.103 1.00 0.00 H new ATOM 0 HA3 GLY A 78 1.271 -4.066 -20.717 1.00 0.00 H new ATOM 1215 N ARG A 79 2.085 -6.133 -19.092 1.00 0.00 N ATOM 1216 CA ARG A 79 3.114 -6.872 -18.302 1.00 0.00 C ATOM 1217 C ARG A 79 4.493 -6.771 -18.984 1.00 0.00 C ATOM 1218 O ARG A 79 5.236 -7.729 -19.076 1.00 0.00 O ATOM 1219 CB ARG A 79 2.619 -8.315 -18.175 1.00 0.00 C ATOM 1220 CG ARG A 79 2.161 -8.864 -19.539 1.00 0.00 C ATOM 1221 CD ARG A 79 2.606 -10.299 -19.591 1.00 0.00 C ATOM 1222 NE ARG A 79 1.856 -10.995 -20.683 1.00 0.00 N ATOM 1223 CZ ARG A 79 1.006 -11.945 -20.394 1.00 0.00 C ATOM 1224 NH1 ARG A 79 -0.209 -11.621 -20.041 1.00 0.00 N ATOM 1225 NH2 ARG A 79 1.392 -13.190 -20.475 1.00 0.00 N ATOM 0 H ARG A 79 1.703 -6.664 -19.875 1.00 0.00 H new ATOM 0 HA ARG A 79 3.246 -6.445 -17.308 1.00 0.00 H new ATOM 0 HB2 ARG A 79 3.416 -8.943 -17.775 1.00 0.00 H new ATOM 0 HB3 ARG A 79 1.793 -8.359 -17.466 1.00 0.00 H new ATOM 0 HG2 ARG A 79 1.079 -8.789 -19.644 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.601 -8.291 -20.356 1.00 0.00 H new ATOM 0 HD2 ARG A 79 3.679 -10.355 -19.774 1.00 0.00 H new ATOM 0 HD3 ARG A 79 2.420 -10.787 -18.634 1.00 0.00 H new ATOM 0 HE ARG A 79 2.008 -10.727 -21.655 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -0.482 -10.639 -19.994 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -0.885 -12.350 -19.812 1.00 0.00 H new ATOM 0 HH21 ARG A 79 2.346 -13.411 -20.761 1.00 0.00 H new ATOM 0 HH22 ARG A 79 0.740 -13.942 -20.252 1.00 0.00 H new