USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 500 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 39 GLN : amide:sc= 0.445 K(o=0.92,f=-2) USER MOD Set 1.2: A 76 LYS NZ :NH3+ -145:sc= 0.473 (180deg=0) USER MOD Single : A 12 SER OG : rot 1:sc= 0.726 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 92:sc= -0.632 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -1.12 K(o=-1.1,f=-6.2!) USER MOD Single : A 37 CYS SG : rot 82:sc= 0.553 USER MOD Single : A 38 TYR OH : rot -30:sc= -0.149 USER MOD Single : A 44 MET CE :methyl 179:sc= -2.24 (180deg=-2.24) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 101:sc= 0.159 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -106:sc= 1.19 USER MOD Single : A 68 TYR OH : rot 30:sc= -0.0146 USER MOD Single : A 69 MET CE :methyl -161:sc= 0 (180deg=-0.127) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000438) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.639 18.430 -0.861 1.00 0.00 N ATOM 119 CA SER A 12 -9.982 17.590 0.126 1.00 0.00 C ATOM 120 C SER A 12 -11.004 16.668 0.792 1.00 0.00 C ATOM 121 O SER A 12 -10.636 15.667 1.405 1.00 0.00 O ATOM 122 CB SER A 12 -9.265 18.436 1.180 1.00 0.00 C ATOM 123 OG SER A 12 -9.381 19.832 0.914 1.00 0.00 O ATOM 0 HA SER A 12 -9.234 16.984 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.681 18.219 2.164 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.211 18.159 1.211 1.00 0.00 H new ATOM 0 HG SER A 12 -9.918 19.967 0.105 1.00 0.00 H new ATOM 129 N THR A 13 -12.269 17.037 0.649 1.00 0.00 N ATOM 130 CA THR A 13 -13.347 16.255 1.230 1.00 0.00 C ATOM 131 C THR A 13 -13.345 14.837 0.657 1.00 0.00 C ATOM 132 O THR A 13 -13.220 13.864 1.399 1.00 0.00 O ATOM 133 CB THR A 13 -14.658 17.006 0.989 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.737 17.925 2.075 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.886 16.111 1.167 1.00 0.00 C ATOM 0 H THR A 13 -12.571 17.867 0.139 1.00 0.00 H new ATOM 0 HA THR A 13 -13.216 16.137 2.306 1.00 0.00 H new ATOM 0 HB THR A 13 -14.657 17.425 -0.017 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.558 18.455 1.996 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.790 16.693 0.985 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.838 15.283 0.460 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.906 15.719 2.184 1.00 0.00 H new ATOM 143 N ALA A 14 -13.485 14.764 -0.658 1.00 0.00 N ATOM 144 CA ALA A 14 -13.501 13.480 -1.339 1.00 0.00 C ATOM 145 C ALA A 14 -12.359 12.612 -0.808 1.00 0.00 C ATOM 146 O ALA A 14 -12.495 11.393 -0.709 1.00 0.00 O ATOM 147 CB ALA A 14 -13.411 13.702 -2.850 1.00 0.00 C ATOM 0 H ALA A 14 -13.588 15.573 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.435 12.953 -1.142 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.423 12.739 -3.361 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -14.261 14.299 -3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.485 14.226 -3.086 1.00 0.00 H new ATOM 153 N ALA A 15 -11.258 13.273 -0.481 1.00 0.00 N ATOM 154 CA ALA A 15 -10.093 12.577 0.038 1.00 0.00 C ATOM 155 C ALA A 15 -10.396 12.063 1.446 1.00 0.00 C ATOM 156 O ALA A 15 -10.174 10.890 1.745 1.00 0.00 O ATOM 157 CB ALA A 15 -8.883 13.513 0.006 1.00 0.00 C ATOM 0 H ALA A 15 -11.148 14.284 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.854 11.714 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.009 12.991 0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.692 13.825 -1.021 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.085 14.390 0.620 1.00 0.00 H new ATOM 163 N VAL A 16 -10.900 12.966 2.276 1.00 0.00 N ATOM 164 CA VAL A 16 -11.236 12.618 3.646 1.00 0.00 C ATOM 165 C VAL A 16 -12.094 11.352 3.650 1.00 0.00 C ATOM 166 O VAL A 16 -11.934 10.492 4.515 1.00 0.00 O ATOM 167 CB VAL A 16 -11.915 13.803 4.335 1.00 0.00 C ATOM 168 CG1 VAL A 16 -12.162 13.509 5.816 1.00 0.00 C ATOM 169 CG2 VAL A 16 -11.095 15.083 4.160 1.00 0.00 C ATOM 0 H VAL A 16 -11.083 13.938 2.025 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.334 12.401 4.217 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.883 13.957 3.858 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.646 14.368 6.282 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.806 12.634 5.911 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.211 13.315 6.312 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.600 15.910 4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.106 14.944 4.598 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.994 15.308 3.098 1.00 0.00 H new ATOM 179 N ALA A 17 -12.987 11.277 2.674 1.00 0.00 N ATOM 180 CA ALA A 17 -13.871 10.130 2.555 1.00 0.00 C ATOM 181 C ALA A 17 -13.084 8.940 2.004 1.00 0.00 C ATOM 182 O ALA A 17 -12.994 7.897 2.651 1.00 0.00 O ATOM 183 CB ALA A 17 -15.067 10.496 1.673 1.00 0.00 C ATOM 0 H ALA A 17 -13.117 11.992 1.958 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.261 9.844 3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.730 9.636 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.610 11.327 2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.714 10.786 0.683 1.00 0.00 H new ATOM 189 N VAL A 18 -12.532 9.135 0.815 1.00 0.00 N ATOM 190 CA VAL A 18 -11.755 8.090 0.170 1.00 0.00 C ATOM 191 C VAL A 18 -10.731 7.536 1.163 1.00 0.00 C ATOM 192 O VAL A 18 -10.384 6.357 1.109 1.00 0.00 O ATOM 193 CB VAL A 18 -11.116 8.629 -1.111 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.683 9.101 -0.852 1.00 0.00 C ATOM 195 CG2 VAL A 18 -11.156 7.582 -2.226 1.00 0.00 C ATOM 0 H VAL A 18 -12.608 10.001 0.282 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.399 7.263 -0.128 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.698 9.490 -1.440 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.251 9.479 -1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.691 9.894 -0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.085 8.266 -0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.695 7.991 -3.125 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.610 6.693 -1.910 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.191 7.315 -2.438 1.00 0.00 H new ATOM 205 N LEU A 19 -10.274 8.413 2.045 1.00 0.00 N ATOM 206 CA LEU A 19 -9.296 8.027 3.047 1.00 0.00 C ATOM 207 C LEU A 19 -9.993 7.232 4.153 1.00 0.00 C ATOM 208 O LEU A 19 -9.477 6.213 4.610 1.00 0.00 O ATOM 209 CB LEU A 19 -8.538 9.254 3.557 1.00 0.00 C ATOM 210 CG LEU A 19 -7.552 9.889 2.574 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.930 11.156 3.164 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.489 8.879 2.135 1.00 0.00 C ATOM 0 H LEU A 19 -10.563 9.390 2.086 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.541 7.373 2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.266 10.010 3.850 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.992 8.971 4.457 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.102 10.186 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.233 11.588 2.446 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.716 11.878 3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.397 10.906 4.081 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.801 9.355 1.437 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.937 8.530 3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.971 8.032 1.648 1.00 0.00 H new ATOM 224 N LYS A 20 -11.156 7.727 4.552 1.00 0.00 N ATOM 225 CA LYS A 20 -11.929 7.075 5.595 1.00 0.00 C ATOM 226 C LYS A 20 -12.248 5.642 5.168 1.00 0.00 C ATOM 227 O LYS A 20 -12.064 4.704 5.942 1.00 0.00 O ATOM 228 CB LYS A 20 -13.167 7.904 5.942 1.00 0.00 C ATOM 229 CG LYS A 20 -13.398 7.939 7.454 1.00 0.00 C ATOM 230 CD LYS A 20 -13.169 9.346 8.011 1.00 0.00 C ATOM 231 CE LYS A 20 -12.478 9.289 9.375 1.00 0.00 C ATOM 232 NZ LYS A 20 -13.190 10.142 10.352 1.00 0.00 N ATOM 0 H LYS A 20 -11.581 8.572 4.171 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.349 7.011 6.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.046 8.920 5.566 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.042 7.483 5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.415 7.616 7.678 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.725 7.236 7.945 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.560 9.922 7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.123 9.864 8.104 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.451 8.260 9.733 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.444 9.620 9.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.708 10.092 11.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.193 11.126 10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.170 9.808 10.455 1.00 0.00 H new ATOM 246 N ARG A 21 -12.722 5.517 3.937 1.00 0.00 N ATOM 247 CA ARG A 21 -13.069 4.213 3.397 1.00 0.00 C ATOM 248 C ARG A 21 -11.830 3.316 3.338 1.00 0.00 C ATOM 249 O ARG A 21 -11.827 2.219 3.894 1.00 0.00 O ATOM 250 CB ARG A 21 -13.665 4.339 1.993 1.00 0.00 C ATOM 251 CG ARG A 21 -15.179 4.120 2.020 1.00 0.00 C ATOM 252 CD ARG A 21 -15.516 2.638 2.202 1.00 0.00 C ATOM 253 NE ARG A 21 -16.691 2.492 3.089 1.00 0.00 N ATOM 254 CZ ARG A 21 -17.384 1.354 3.236 1.00 0.00 C ATOM 255 NH1 ARG A 21 -17.023 0.257 2.556 1.00 0.00 N ATOM 256 NH2 ARG A 21 -18.437 1.313 4.063 1.00 0.00 N ATOM 0 H ARG A 21 -12.874 6.297 3.298 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.813 3.768 4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.444 5.326 1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.200 3.610 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.619 4.699 2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.619 4.485 1.092 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.722 2.182 1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.661 2.112 2.627 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.993 3.308 3.622 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.221 0.288 1.927 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.550 -0.609 2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -18.712 2.148 4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -18.964 0.447 4.175 1.00 0.00 H new ATOM 270 N ALA A 22 -10.808 3.817 2.659 1.00 0.00 N ATOM 271 CA ALA A 22 -9.567 3.074 2.521 1.00 0.00 C ATOM 272 C ALA A 22 -9.241 2.383 3.846 1.00 0.00 C ATOM 273 O ALA A 22 -9.096 1.162 3.894 1.00 0.00 O ATOM 274 CB ALA A 22 -8.454 4.021 2.068 1.00 0.00 C ATOM 0 H ALA A 22 -10.814 4.727 2.199 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.666 2.299 1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.523 3.464 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.721 4.464 1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.324 4.811 2.808 1.00 0.00 H new ATOM 280 N VAL A 23 -9.135 3.192 4.889 1.00 0.00 N ATOM 281 CA VAL A 23 -8.828 2.674 6.211 1.00 0.00 C ATOM 282 C VAL A 23 -9.648 1.406 6.460 1.00 0.00 C ATOM 283 O VAL A 23 -9.095 0.360 6.796 1.00 0.00 O ATOM 284 CB VAL A 23 -9.067 3.756 7.266 1.00 0.00 C ATOM 285 CG1 VAL A 23 -9.356 3.134 8.634 1.00 0.00 C ATOM 286 CG2 VAL A 23 -7.880 4.719 7.342 1.00 0.00 C ATOM 0 H VAL A 23 -9.256 4.204 4.845 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.775 2.400 6.278 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.945 4.328 6.966 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.522 3.925 9.365 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.246 2.508 8.568 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.506 2.526 8.944 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.075 5.478 8.099 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.979 4.166 7.607 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.739 5.200 6.374 1.00 0.00 H new ATOM 296 N GLU A 24 -10.955 1.540 6.284 1.00 0.00 N ATOM 297 CA GLU A 24 -11.856 0.419 6.484 1.00 0.00 C ATOM 298 C GLU A 24 -11.376 -0.797 5.689 1.00 0.00 C ATOM 299 O GLU A 24 -11.057 -1.835 6.267 1.00 0.00 O ATOM 300 CB GLU A 24 -13.290 0.793 6.103 1.00 0.00 C ATOM 301 CG GLU A 24 -13.808 1.938 6.974 1.00 0.00 C ATOM 302 CD GLU A 24 -13.903 1.512 8.441 1.00 0.00 C ATOM 303 OE1 GLU A 24 -14.173 0.313 8.667 1.00 0.00 O ATOM 304 OE2 GLU A 24 -13.703 2.396 9.302 1.00 0.00 O ATOM 0 H GLU A 24 -11.411 2.409 6.005 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.853 0.160 7.543 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.327 1.085 5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.938 -0.076 6.215 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.144 2.798 6.884 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.789 2.254 6.619 1.00 0.00 H new ATOM 311 N LEU A 25 -11.340 -0.628 4.375 1.00 0.00 N ATOM 312 CA LEU A 25 -10.905 -1.698 3.495 1.00 0.00 C ATOM 313 C LEU A 25 -9.623 -2.321 4.051 1.00 0.00 C ATOM 314 O LEU A 25 -9.493 -3.543 4.101 1.00 0.00 O ATOM 315 CB LEU A 25 -10.768 -1.188 2.059 1.00 0.00 C ATOM 316 CG LEU A 25 -12.074 -0.831 1.346 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.808 0.047 0.122 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.864 -2.091 0.987 1.00 0.00 C ATOM 0 H LEU A 25 -11.605 0.234 3.899 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.654 -2.489 3.458 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.129 -0.305 2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.253 -1.949 1.472 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.690 -0.249 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.753 0.286 -0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.318 0.969 0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.164 -0.488 -0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.788 -1.810 0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.266 -2.720 0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.102 -2.643 1.896 1.00 0.00 H new ATOM 330 N ASP A 26 -8.708 -1.452 4.455 1.00 0.00 N ATOM 331 CA ASP A 26 -7.440 -1.901 5.006 1.00 0.00 C ATOM 332 C ASP A 26 -7.705 -2.811 6.207 1.00 0.00 C ATOM 333 O ASP A 26 -6.984 -3.783 6.424 1.00 0.00 O ATOM 334 CB ASP A 26 -6.598 -0.718 5.486 1.00 0.00 C ATOM 335 CG ASP A 26 -5.127 -0.758 5.065 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.886 -1.031 3.870 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.278 -0.515 5.949 1.00 0.00 O ATOM 0 H ASP A 26 -8.819 -0.439 4.412 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.901 -2.432 4.222 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.043 0.202 5.109 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.648 -0.674 6.574 1.00 0.00 H new ATOM 342 N ALA A 27 -8.742 -2.463 6.955 1.00 0.00 N ATOM 343 CA ALA A 27 -9.111 -3.236 8.128 1.00 0.00 C ATOM 344 C ALA A 27 -9.931 -4.453 7.695 1.00 0.00 C ATOM 345 O ALA A 27 -10.026 -5.435 8.429 1.00 0.00 O ATOM 346 CB ALA A 27 -9.869 -2.342 9.111 1.00 0.00 C ATOM 0 H ALA A 27 -9.338 -1.656 6.771 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.222 -3.603 8.640 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.146 -2.922 9.991 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.233 -1.509 9.411 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.769 -1.957 8.632 1.00 0.00 H new ATOM 352 N GLU A 28 -10.503 -4.348 6.504 1.00 0.00 N ATOM 353 CA GLU A 28 -11.312 -5.427 5.964 1.00 0.00 C ATOM 354 C GLU A 28 -10.428 -6.435 5.226 1.00 0.00 C ATOM 355 O GLU A 28 -10.924 -7.421 4.684 1.00 0.00 O ATOM 356 CB GLU A 28 -12.408 -4.884 5.046 1.00 0.00 C ATOM 357 CG GLU A 28 -13.380 -3.992 5.821 1.00 0.00 C ATOM 358 CD GLU A 28 -14.655 -4.757 6.185 1.00 0.00 C ATOM 359 OE1 GLU A 28 -15.457 -4.998 5.257 1.00 0.00 O ATOM 360 OE2 GLU A 28 -14.798 -5.083 7.383 1.00 0.00 O ATOM 0 H GLU A 28 -10.422 -3.532 5.898 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.800 -5.939 6.793 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.957 -4.316 4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.952 -5.713 4.593 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.899 -3.627 6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.635 -3.118 5.221 1.00 0.00 H new ATOM 367 N SER A 29 -9.133 -6.152 5.229 1.00 0.00 N ATOM 368 CA SER A 29 -8.176 -7.021 4.566 1.00 0.00 C ATOM 369 C SER A 29 -8.199 -6.771 3.057 1.00 0.00 C ATOM 370 O SER A 29 -7.475 -7.422 2.305 1.00 0.00 O ATOM 371 CB SER A 29 -8.469 -8.492 4.865 1.00 0.00 C ATOM 372 OG SER A 29 -9.118 -8.663 6.122 1.00 0.00 O ATOM 0 H SER A 29 -8.725 -5.333 5.680 1.00 0.00 H new ATOM 0 HA SER A 29 -7.182 -6.791 4.950 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.096 -8.905 4.074 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.536 -9.056 4.859 1.00 0.00 H new ATOM 0 HG SER A 29 -10.089 -8.660 5.992 1.00 0.00 H new ATOM 378 N ARG A 30 -9.039 -5.826 2.659 1.00 0.00 N ATOM 379 CA ARG A 30 -9.166 -5.482 1.253 1.00 0.00 C ATOM 380 C ARG A 30 -8.117 -4.438 0.865 1.00 0.00 C ATOM 381 O ARG A 30 -8.457 -3.370 0.358 1.00 0.00 O ATOM 382 CB ARG A 30 -10.560 -4.933 0.944 1.00 0.00 C ATOM 383 CG ARG A 30 -11.648 -5.843 1.520 1.00 0.00 C ATOM 384 CD ARG A 30 -13.032 -5.210 1.363 1.00 0.00 C ATOM 385 NE ARG A 30 -14.025 -6.248 1.009 1.00 0.00 N ATOM 386 CZ ARG A 30 -14.167 -6.764 -0.220 1.00 0.00 C ATOM 387 NH1 ARG A 30 -13.380 -6.342 -1.219 1.00 0.00 N ATOM 388 NH2 ARG A 30 -15.096 -7.702 -0.450 1.00 0.00 N ATOM 0 H ARG A 30 -9.638 -5.288 3.286 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.010 -6.392 0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.661 -3.931 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.689 -4.844 -0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.626 -6.808 1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.448 -6.032 2.575 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.323 -4.718 2.291 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.004 -4.442 0.590 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.640 -6.593 1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.673 -5.628 -1.044 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.488 -6.735 -2.154 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.695 -8.023 0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.204 -8.094 -1.385 1.00 0.00 H new ATOM 402 N TYR A 31 -6.863 -4.783 1.118 1.00 0.00 N ATOM 403 CA TYR A 31 -5.762 -3.889 0.801 1.00 0.00 C ATOM 404 C TYR A 31 -5.791 -3.485 -0.674 1.00 0.00 C ATOM 405 O TYR A 31 -5.355 -2.392 -1.031 1.00 0.00 O ATOM 406 CB TYR A 31 -4.483 -4.681 1.077 1.00 0.00 C ATOM 407 CG TYR A 31 -4.300 -5.078 2.543 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.231 -4.104 3.518 1.00 0.00 C ATOM 409 CD2 TYR A 31 -4.205 -6.410 2.890 1.00 0.00 C ATOM 410 CE1 TYR A 31 -4.059 -4.478 4.898 1.00 0.00 C ATOM 411 CE2 TYR A 31 -4.033 -6.784 4.270 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.969 -5.799 5.206 1.00 0.00 C ATOM 413 OH TYR A 31 -3.806 -6.152 6.509 1.00 0.00 O ATOM 0 H TYR A 31 -6.585 -5.669 1.539 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.825 -2.977 1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.487 -5.583 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.625 -4.087 0.763 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.306 -3.061 3.246 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.260 -7.172 2.127 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.003 -3.726 5.671 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.957 -7.823 4.555 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.758 -7.128 6.580 1.00 0.00 H new ATOM 423 N GLN A 32 -6.308 -4.390 -1.492 1.00 0.00 N ATOM 424 CA GLN A 32 -6.398 -4.143 -2.921 1.00 0.00 C ATOM 425 C GLN A 32 -7.381 -3.004 -3.201 1.00 0.00 C ATOM 426 O GLN A 32 -7.358 -2.410 -4.278 1.00 0.00 O ATOM 427 CB GLN A 32 -6.802 -5.412 -3.673 1.00 0.00 C ATOM 428 CG GLN A 32 -5.739 -5.801 -4.703 1.00 0.00 C ATOM 429 CD GLN A 32 -6.111 -5.287 -6.095 1.00 0.00 C ATOM 430 OE1 GLN A 32 -6.647 -6.001 -6.926 1.00 0.00 O ATOM 431 NE2 GLN A 32 -5.796 -4.011 -6.303 1.00 0.00 N ATOM 0 H GLN A 32 -6.669 -5.296 -1.192 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.413 -3.845 -3.281 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.944 -6.229 -2.965 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.758 -5.254 -4.173 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.773 -5.392 -4.406 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.632 -6.885 -4.728 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.348 -3.469 -5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.002 -3.575 -7.202 1.00 0.00 H new ATOM 440 N GLN A 33 -8.221 -2.733 -2.213 1.00 0.00 N ATOM 441 CA GLN A 33 -9.210 -1.676 -2.339 1.00 0.00 C ATOM 442 C GLN A 33 -8.800 -0.463 -1.501 1.00 0.00 C ATOM 443 O GLN A 33 -9.082 0.676 -1.871 1.00 0.00 O ATOM 444 CB GLN A 33 -10.600 -2.175 -1.939 1.00 0.00 C ATOM 445 CG GLN A 33 -11.037 -3.346 -2.820 1.00 0.00 C ATOM 446 CD GLN A 33 -12.560 -3.389 -2.959 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.268 -3.957 -2.143 1.00 0.00 O ATOM 448 NE2 GLN A 33 -13.023 -2.760 -4.035 1.00 0.00 N ATOM 0 H GLN A 33 -8.237 -3.228 -1.321 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.257 -1.371 -3.385 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.592 -2.485 -0.894 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.321 -1.362 -2.025 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.581 -3.254 -3.806 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.681 -4.282 -2.390 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.375 -2.305 -4.678 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.026 -2.733 -4.218 1.00 0.00 H new ATOM 457 N ALA A 34 -8.141 -0.748 -0.388 1.00 0.00 N ATOM 458 CA ALA A 34 -7.689 0.305 0.505 1.00 0.00 C ATOM 459 C ALA A 34 -6.521 1.051 -0.142 1.00 0.00 C ATOM 460 O ALA A 34 -6.230 2.190 0.220 1.00 0.00 O ATOM 461 CB ALA A 34 -7.316 -0.300 1.861 1.00 0.00 C ATOM 0 H ALA A 34 -7.909 -1.694 -0.084 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.486 1.028 0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.977 0.490 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.188 -0.792 2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.517 -1.029 1.727 1.00 0.00 H new ATOM 467 N LEU A 35 -5.883 0.378 -1.088 1.00 0.00 N ATOM 468 CA LEU A 35 -4.752 0.963 -1.789 1.00 0.00 C ATOM 469 C LEU A 35 -5.247 2.101 -2.685 1.00 0.00 C ATOM 470 O LEU A 35 -4.862 3.254 -2.499 1.00 0.00 O ATOM 471 CB LEU A 35 -3.971 -0.117 -2.541 1.00 0.00 C ATOM 472 CG LEU A 35 -2.649 0.327 -3.170 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.886 1.016 -4.516 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.853 1.210 -2.207 1.00 0.00 C ATOM 0 H LEU A 35 -6.127 -0.567 -1.386 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.047 1.398 -1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.765 -0.936 -1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.609 -0.517 -3.329 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.048 -0.561 -3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.930 1.322 -4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.382 0.324 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.515 1.894 -4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.918 1.512 -2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.437 2.096 -1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.636 0.652 -1.296 1.00 0.00 H new ATOM 486 N VAL A 36 -6.092 1.736 -3.639 1.00 0.00 N ATOM 487 CA VAL A 36 -6.642 2.712 -4.564 1.00 0.00 C ATOM 488 C VAL A 36 -7.240 3.877 -3.773 1.00 0.00 C ATOM 489 O VAL A 36 -6.961 5.039 -4.066 1.00 0.00 O ATOM 490 CB VAL A 36 -7.654 2.039 -5.493 1.00 0.00 C ATOM 491 CG1 VAL A 36 -7.182 0.640 -5.897 1.00 0.00 C ATOM 492 CG2 VAL A 36 -9.040 1.984 -4.848 1.00 0.00 C ATOM 0 H VAL A 36 -6.409 0.778 -3.791 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.857 3.120 -5.201 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.730 2.642 -6.398 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.920 0.184 -6.557 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.227 0.714 -6.416 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -7.063 0.024 -5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.740 1.501 -5.530 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.987 1.415 -3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -9.382 2.997 -4.634 1.00 0.00 H new ATOM 502 N CYS A 37 -8.051 3.526 -2.786 1.00 0.00 N ATOM 503 CA CYS A 37 -8.691 4.529 -1.950 1.00 0.00 C ATOM 504 C CYS A 37 -7.605 5.444 -1.382 1.00 0.00 C ATOM 505 O CYS A 37 -7.641 6.657 -1.586 1.00 0.00 O ATOM 506 CB CYS A 37 -9.534 3.890 -0.845 1.00 0.00 C ATOM 507 SG CYS A 37 -10.831 2.830 -1.582 1.00 0.00 S ATOM 0 H CYS A 37 -8.280 2.561 -2.546 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.384 5.118 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.898 3.297 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.992 4.665 -0.231 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.325 1.671 -1.883 1.00 0.00 H new ATOM 513 N TYR A 38 -6.664 4.829 -0.681 1.00 0.00 N ATOM 514 CA TYR A 38 -5.569 5.574 -0.082 1.00 0.00 C ATOM 515 C TYR A 38 -4.896 6.482 -1.112 1.00 0.00 C ATOM 516 O TYR A 38 -4.525 7.613 -0.800 1.00 0.00 O ATOM 517 CB TYR A 38 -4.560 4.529 0.396 1.00 0.00 C ATOM 518 CG TYR A 38 -4.793 4.048 1.830 1.00 0.00 C ATOM 519 CD1 TYR A 38 -5.150 4.952 2.811 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.647 2.712 2.143 1.00 0.00 C ATOM 521 CE1 TYR A 38 -5.370 4.500 4.160 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.867 2.260 3.492 1.00 0.00 C ATOM 523 CZ TYR A 38 -5.217 3.176 4.435 1.00 0.00 C ATOM 524 OH TYR A 38 -5.425 2.750 5.709 1.00 0.00 O ATOM 0 H TYR A 38 -6.637 3.823 -0.514 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.932 6.205 0.729 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.597 3.670 -0.275 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.556 4.948 0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.264 5.998 2.566 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.368 2.005 1.376 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.650 5.196 4.937 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.757 1.217 3.750 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.197 3.468 6.335 1.00 0.00 H new ATOM 534 N GLN A 39 -4.757 5.953 -2.319 1.00 0.00 N ATOM 535 CA GLN A 39 -4.134 6.702 -3.397 1.00 0.00 C ATOM 536 C GLN A 39 -5.065 7.818 -3.875 1.00 0.00 C ATOM 537 O GLN A 39 -4.616 8.929 -4.155 1.00 0.00 O ATOM 538 CB GLN A 39 -3.746 5.779 -4.554 1.00 0.00 C ATOM 539 CG GLN A 39 -2.791 4.680 -4.082 1.00 0.00 C ATOM 540 CD GLN A 39 -1.414 4.835 -4.731 1.00 0.00 C ATOM 541 OE1 GLN A 39 -1.212 4.540 -5.897 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.481 5.313 -3.913 1.00 0.00 N ATOM 0 H GLN A 39 -5.065 5.015 -2.574 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.219 7.156 -3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.642 5.328 -4.981 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.274 6.361 -5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.692 4.720 -2.997 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.205 3.702 -4.329 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.717 5.540 -2.947 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.471 5.453 -4.251 1.00 0.00 H new ATOM 551 N GLU A 40 -6.345 7.484 -3.955 1.00 0.00 N ATOM 552 CA GLU A 40 -7.343 8.444 -4.394 1.00 0.00 C ATOM 553 C GLU A 40 -7.280 9.707 -3.532 1.00 0.00 C ATOM 554 O GLU A 40 -7.322 10.821 -4.053 1.00 0.00 O ATOM 555 CB GLU A 40 -8.744 7.830 -4.366 1.00 0.00 C ATOM 556 CG GLU A 40 -8.807 6.569 -5.231 1.00 0.00 C ATOM 557 CD GLU A 40 -9.852 6.716 -6.339 1.00 0.00 C ATOM 558 OE1 GLU A 40 -11.036 6.443 -6.042 1.00 0.00 O ATOM 559 OE2 GLU A 40 -9.444 7.098 -7.457 1.00 0.00 O ATOM 0 H GLU A 40 -6.714 6.562 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.124 8.720 -5.425 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.017 7.585 -3.340 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.471 8.558 -4.725 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.829 6.377 -5.672 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.051 5.708 -4.608 1.00 0.00 H new ATOM 566 N GLY A 41 -7.182 9.491 -2.229 1.00 0.00 N ATOM 567 CA GLY A 41 -7.113 10.598 -1.290 1.00 0.00 C ATOM 568 C GLY A 41 -5.764 11.313 -1.383 1.00 0.00 C ATOM 569 O GLY A 41 -5.708 12.542 -1.385 1.00 0.00 O ATOM 0 H GLY A 41 -7.149 8.566 -1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.918 11.304 -1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.264 10.229 -0.276 1.00 0.00 H new ATOM 573 N ILE A 42 -4.710 10.513 -1.458 1.00 0.00 N ATOM 574 CA ILE A 42 -3.365 11.055 -1.552 1.00 0.00 C ATOM 575 C ILE A 42 -3.287 12.013 -2.742 1.00 0.00 C ATOM 576 O ILE A 42 -2.915 13.175 -2.585 1.00 0.00 O ATOM 577 CB ILE A 42 -2.335 9.925 -1.603 1.00 0.00 C ATOM 578 CG1 ILE A 42 -2.106 9.328 -0.213 1.00 0.00 C ATOM 579 CG2 ILE A 42 -1.030 10.401 -2.245 1.00 0.00 C ATOM 580 CD1 ILE A 42 -1.992 7.804 -0.283 1.00 0.00 C ATOM 0 H ILE A 42 -4.760 9.494 -1.456 1.00 0.00 H new ATOM 0 HA ILE A 42 -3.125 11.634 -0.661 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.732 9.129 -2.233 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.197 9.745 0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.929 9.605 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.315 9.579 -2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.227 10.740 -3.262 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.617 11.224 -1.662 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.830 7.405 0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.912 7.389 -0.694 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.153 7.531 -0.923 1.00 0.00 H new ATOM 592 N ASP A 43 -3.644 11.490 -3.906 1.00 0.00 N ATOM 593 CA ASP A 43 -3.619 12.285 -5.122 1.00 0.00 C ATOM 594 C ASP A 43 -4.437 13.560 -4.910 1.00 0.00 C ATOM 595 O ASP A 43 -4.074 14.625 -5.407 1.00 0.00 O ATOM 596 CB ASP A 43 -4.235 11.518 -6.294 1.00 0.00 C ATOM 597 CG ASP A 43 -3.232 11.002 -7.328 1.00 0.00 C ATOM 598 OD1 ASP A 43 -2.686 9.902 -7.090 1.00 0.00 O ATOM 599 OD2 ASP A 43 -3.033 11.718 -8.332 1.00 0.00 O ATOM 0 H ASP A 43 -3.952 10.526 -4.033 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.579 12.519 -5.350 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.796 10.671 -5.899 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.951 12.167 -6.797 1.00 0.00 H new ATOM 604 N MET A 44 -5.527 13.410 -4.171 1.00 0.00 N ATOM 605 CA MET A 44 -6.399 14.537 -3.887 1.00 0.00 C ATOM 606 C MET A 44 -5.733 15.515 -2.917 1.00 0.00 C ATOM 607 O MET A 44 -5.779 16.727 -3.123 1.00 0.00 O ATOM 608 CB MET A 44 -7.709 14.028 -3.281 1.00 0.00 C ATOM 609 CG MET A 44 -8.680 13.577 -4.373 1.00 0.00 C ATOM 610 SD MET A 44 -10.316 13.374 -3.689 1.00 0.00 S ATOM 611 CE MET A 44 -10.294 11.622 -3.350 1.00 0.00 C ATOM 0 H MET A 44 -5.826 12.525 -3.761 1.00 0.00 H new ATOM 0 HA MET A 44 -6.600 15.062 -4.821 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.503 13.197 -2.607 1.00 0.00 H new ATOM 0 HB3 MET A 44 -8.168 14.816 -2.684 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.702 14.312 -5.178 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.340 12.637 -4.808 1.00 0.00 H new ATOM 0 HE1 MET A 44 -11.241 11.327 -2.899 1.00 0.00 H new ATOM 0 HE2 MET A 44 -10.148 11.073 -4.280 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.479 11.395 -2.663 1.00 0.00 H new ATOM 621 N LEU A 45 -5.130 14.952 -1.880 1.00 0.00 N ATOM 622 CA LEU A 45 -4.456 15.760 -0.878 1.00 0.00 C ATOM 623 C LEU A 45 -3.260 16.468 -1.520 1.00 0.00 C ATOM 624 O LEU A 45 -3.083 17.673 -1.348 1.00 0.00 O ATOM 625 CB LEU A 45 -4.085 14.907 0.337 1.00 0.00 C ATOM 626 CG LEU A 45 -5.257 14.321 1.127 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.918 12.926 1.657 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.693 15.269 2.246 1.00 0.00 C ATOM 0 H LEU A 45 -5.094 13.947 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.123 16.536 -0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.453 14.086 0.000 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.484 15.515 1.013 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.104 14.211 0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.768 12.532 2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.694 12.264 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.050 12.987 2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.527 14.828 2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.859 15.434 2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.003 16.221 1.816 1.00 0.00 H new ATOM 640 N LEU A 46 -2.472 15.689 -2.245 1.00 0.00 N ATOM 641 CA LEU A 46 -1.298 16.226 -2.913 1.00 0.00 C ATOM 642 C LEU A 46 -1.629 17.607 -3.484 1.00 0.00 C ATOM 643 O LEU A 46 -0.972 18.592 -3.155 1.00 0.00 O ATOM 644 CB LEU A 46 -0.776 15.238 -3.957 1.00 0.00 C ATOM 645 CG LEU A 46 0.386 14.346 -3.515 1.00 0.00 C ATOM 646 CD1 LEU A 46 0.951 13.556 -4.697 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.465 15.165 -2.804 1.00 0.00 C ATOM 0 H LEU A 46 -2.623 14.690 -2.385 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.483 16.361 -2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.602 14.598 -4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.462 15.801 -4.836 1.00 0.00 H new ATOM 0 HG LEU A 46 0.006 13.620 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.776 12.930 -4.356 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.169 12.926 -5.121 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.312 14.248 -5.458 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.280 14.508 -2.500 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.848 15.928 -3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.037 15.644 -1.923 1.00 0.00 H new ATOM 659 N GLN A 47 -2.649 17.633 -4.330 1.00 0.00 N ATOM 660 CA GLN A 47 -3.075 18.876 -4.950 1.00 0.00 C ATOM 661 C GLN A 47 -3.440 19.905 -3.879 1.00 0.00 C ATOM 662 O GLN A 47 -3.156 21.093 -4.032 1.00 0.00 O ATOM 663 CB GLN A 47 -4.247 18.639 -5.905 1.00 0.00 C ATOM 664 CG GLN A 47 -3.899 17.574 -6.947 1.00 0.00 C ATOM 665 CD GLN A 47 -4.235 18.059 -8.359 1.00 0.00 C ATOM 666 OE1 GLN A 47 -3.368 18.336 -9.171 1.00 0.00 O ATOM 667 NE2 GLN A 47 -5.539 18.144 -8.605 1.00 0.00 N ATOM 0 H GLN A 47 -3.192 16.813 -4.600 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.245 19.270 -5.537 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.124 18.326 -5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.507 19.572 -6.406 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.838 17.332 -6.885 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.448 16.657 -6.733 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.212 17.896 -7.880 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.866 18.457 -9.519 1.00 0.00 H new ATOM 676 N VAL A 48 -4.062 19.413 -2.818 1.00 0.00 N ATOM 677 CA VAL A 48 -4.469 20.276 -1.722 1.00 0.00 C ATOM 678 C VAL A 48 -3.224 20.856 -1.047 1.00 0.00 C ATOM 679 O VAL A 48 -3.119 22.069 -0.868 1.00 0.00 O ATOM 680 CB VAL A 48 -5.369 19.504 -0.755 1.00 0.00 C ATOM 681 CG1 VAL A 48 -5.807 20.391 0.412 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.580 18.918 -1.482 1.00 0.00 C ATOM 0 H VAL A 48 -4.294 18.428 -2.694 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.058 21.114 -2.094 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.790 18.675 -0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.446 19.818 1.085 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.928 20.739 0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.360 21.249 0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.203 18.374 -0.772 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.160 19.724 -1.931 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.241 18.237 -2.263 1.00 0.00 H new ATOM 692 N LEU A 49 -2.313 19.963 -0.690 1.00 0.00 N ATOM 693 CA LEU A 49 -1.080 20.371 -0.039 1.00 0.00 C ATOM 694 C LEU A 49 -0.352 21.385 -0.923 1.00 0.00 C ATOM 695 O LEU A 49 0.006 22.469 -0.465 1.00 0.00 O ATOM 696 CB LEU A 49 -0.233 19.148 0.319 1.00 0.00 C ATOM 697 CG LEU A 49 1.046 19.426 1.112 1.00 0.00 C ATOM 698 CD1 LEU A 49 2.253 19.550 0.180 1.00 0.00 C ATOM 699 CD2 LEU A 49 0.881 20.659 2.003 1.00 0.00 C ATOM 0 H LEU A 49 -2.404 18.958 -0.839 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.296 20.869 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.851 18.459 0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.040 18.637 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 49 1.232 18.576 1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.149 19.747 0.769 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.381 18.621 -0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.090 20.370 -0.519 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.804 20.835 2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.658 21.528 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.064 20.494 2.705 1.00 0.00 H new ATOM 835 N ARG A 58 0.435 22.517 5.996 1.00 0.00 N ATOM 836 CA ARG A 58 1.303 21.720 5.146 1.00 0.00 C ATOM 837 C ARG A 58 1.967 20.607 5.960 1.00 0.00 C ATOM 838 O ARG A 58 1.989 19.453 5.537 1.00 0.00 O ATOM 839 CB ARG A 58 2.387 22.586 4.501 1.00 0.00 C ATOM 840 CG ARG A 58 1.808 23.436 3.368 1.00 0.00 C ATOM 841 CD ARG A 58 2.628 24.712 3.166 1.00 0.00 C ATOM 842 NE ARG A 58 2.977 24.868 1.736 1.00 0.00 N ATOM 843 CZ ARG A 58 3.864 24.098 1.091 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.497 23.114 1.744 1.00 0.00 N ATOM 845 NH2 ARG A 58 4.118 24.312 -0.207 1.00 0.00 N ATOM 0 HA ARG A 58 0.687 21.282 4.360 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.835 23.234 5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.183 21.950 4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.796 22.857 2.444 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.774 23.696 3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.059 25.577 3.507 1.00 0.00 H new ATOM 0 HD3 ARG A 58 3.536 24.670 3.768 1.00 0.00 H new ATOM 0 HE ARG A 58 2.513 25.608 1.209 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.304 22.951 2.732 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.172 22.528 1.253 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.636 25.061 -0.704 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.793 23.726 -0.698 1.00 0.00 H new ATOM 859 N CYS A 59 2.492 20.994 7.114 1.00 0.00 N ATOM 860 CA CYS A 59 3.154 20.044 7.991 1.00 0.00 C ATOM 861 C CYS A 59 2.187 18.890 8.267 1.00 0.00 C ATOM 862 O CYS A 59 2.585 17.726 8.257 1.00 0.00 O ATOM 863 CB CYS A 59 3.635 20.706 9.283 1.00 0.00 C ATOM 864 SG CYS A 59 5.291 20.072 9.733 1.00 0.00 S ATOM 0 H CYS A 59 2.472 21.953 7.461 1.00 0.00 H new ATOM 0 HA CYS A 59 4.049 19.658 7.503 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.673 21.788 9.154 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.929 20.506 10.089 1.00 0.00 H new ATOM 0 HG CYS A 59 5.691 20.643 10.831 1.00 0.00 H new ATOM 870 N VAL A 60 0.935 19.253 8.505 1.00 0.00 N ATOM 871 CA VAL A 60 -0.091 18.263 8.783 1.00 0.00 C ATOM 872 C VAL A 60 -0.420 17.502 7.497 1.00 0.00 C ATOM 873 O VAL A 60 -0.372 16.273 7.470 1.00 0.00 O ATOM 874 CB VAL A 60 -1.314 18.938 9.407 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.445 17.931 9.623 1.00 0.00 C ATOM 876 CG2 VAL A 60 -0.945 19.638 10.717 1.00 0.00 C ATOM 0 H VAL A 60 0.608 20.219 8.511 1.00 0.00 H new ATOM 0 HA VAL A 60 0.268 17.534 9.510 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.670 19.697 8.710 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.302 18.437 10.068 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.735 17.499 8.665 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.105 17.139 10.290 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.832 20.110 11.140 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.552 18.906 11.423 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.188 20.398 10.523 1.00 0.00 H new ATOM 886 N LEU A 61 -0.747 18.263 6.463 1.00 0.00 N ATOM 887 CA LEU A 61 -1.084 17.675 5.178 1.00 0.00 C ATOM 888 C LEU A 61 0.026 16.710 4.757 1.00 0.00 C ATOM 889 O LEU A 61 -0.210 15.510 4.619 1.00 0.00 O ATOM 890 CB LEU A 61 -1.370 18.769 4.147 1.00 0.00 C ATOM 891 CG LEU A 61 -2.784 19.355 4.166 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.818 20.727 3.491 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.788 18.384 3.541 1.00 0.00 C ATOM 0 H LEU A 61 -0.786 19.282 6.489 1.00 0.00 H new ATOM 0 HA LEU A 61 -2.002 17.093 5.255 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.659 19.581 4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.179 18.363 3.153 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.080 19.500 5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.834 21.121 3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.150 21.409 4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.494 20.631 2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.785 18.824 3.567 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.506 18.185 2.507 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.789 17.450 4.103 1.00 0.00 H new ATOM 905 N ARG A 62 1.212 17.268 4.566 1.00 0.00 N ATOM 906 CA ARG A 62 2.358 16.471 4.164 1.00 0.00 C ATOM 907 C ARG A 62 2.482 15.233 5.053 1.00 0.00 C ATOM 908 O ARG A 62 2.974 14.195 4.613 1.00 0.00 O ATOM 909 CB ARG A 62 3.652 17.284 4.250 1.00 0.00 C ATOM 910 CG ARG A 62 3.869 18.106 2.978 1.00 0.00 C ATOM 911 CD ARG A 62 5.208 18.846 3.026 1.00 0.00 C ATOM 912 NE ARG A 62 6.059 18.425 1.891 1.00 0.00 N ATOM 913 CZ ARG A 62 6.011 18.978 0.671 1.00 0.00 C ATOM 914 NH1 ARG A 62 5.153 19.976 0.420 1.00 0.00 N ATOM 915 NH2 ARG A 62 6.822 18.532 -0.299 1.00 0.00 N ATOM 0 H ARG A 62 1.404 18.263 4.682 1.00 0.00 H new ATOM 0 HA ARG A 62 2.202 16.165 3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.612 17.948 5.114 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.498 16.613 4.402 1.00 0.00 H new ATOM 0 HG2 ARG A 62 3.843 17.450 2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 62 3.057 18.823 2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.040 19.922 2.986 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.715 18.638 3.968 1.00 0.00 H new ATOM 0 HE ARG A 62 6.723 17.667 2.047 1.00 0.00 H new ATOM 0 HH11 ARG A 62 4.536 20.316 1.158 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.117 20.396 -0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.475 17.772 -0.108 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.786 18.953 -1.228 1.00 0.00 H new ATOM 929 N THR A 63 2.027 15.383 6.289 1.00 0.00 N ATOM 930 CA THR A 63 2.081 14.289 7.244 1.00 0.00 C ATOM 931 C THR A 63 0.983 13.266 6.945 1.00 0.00 C ATOM 932 O THR A 63 1.151 12.076 7.207 1.00 0.00 O ATOM 933 CB THR A 63 1.990 14.885 8.650 1.00 0.00 C ATOM 934 OG1 THR A 63 3.348 15.014 9.061 1.00 0.00 O ATOM 935 CG2 THR A 63 1.386 13.908 9.662 1.00 0.00 C ATOM 0 H THR A 63 1.620 16.245 6.651 1.00 0.00 H new ATOM 0 HA THR A 63 3.021 13.742 7.167 1.00 0.00 H new ATOM 0 HB THR A 63 1.390 15.795 8.620 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.633 15.946 8.959 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.344 14.380 10.643 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.379 13.635 9.347 1.00 0.00 H new ATOM 0 HG23 THR A 63 2.005 13.012 9.717 1.00 0.00 H new ATOM 943 N LYS A 64 -0.116 13.767 6.401 1.00 0.00 N ATOM 944 CA LYS A 64 -1.241 12.911 6.064 1.00 0.00 C ATOM 945 C LYS A 64 -0.948 12.185 4.750 1.00 0.00 C ATOM 946 O LYS A 64 -0.983 10.957 4.693 1.00 0.00 O ATOM 947 CB LYS A 64 -2.541 13.718 6.045 1.00 0.00 C ATOM 948 CG LYS A 64 -3.437 13.343 7.227 1.00 0.00 C ATOM 949 CD LYS A 64 -4.866 13.843 7.012 1.00 0.00 C ATOM 950 CE LYS A 64 -5.142 15.092 7.852 1.00 0.00 C ATOM 951 NZ LYS A 64 -5.912 14.741 9.066 1.00 0.00 N ATOM 0 H LYS A 64 -0.252 14.755 6.185 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.380 12.145 6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.312 14.783 6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.072 13.537 5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.442 12.261 7.355 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.033 13.771 8.144 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.021 14.068 5.957 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.574 13.058 7.278 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.200 15.562 8.135 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.697 15.820 7.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -6.090 15.600 9.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.819 14.313 8.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.369 14.063 9.638 1.00 0.00 H new ATOM 965 N ILE A 65 -0.667 12.976 3.724 1.00 0.00 N ATOM 966 CA ILE A 65 -0.369 12.424 2.414 1.00 0.00 C ATOM 967 C ILE A 65 0.637 11.281 2.563 1.00 0.00 C ATOM 968 O ILE A 65 0.310 10.124 2.302 1.00 0.00 O ATOM 969 CB ILE A 65 0.093 13.528 1.460 1.00 0.00 C ATOM 970 CG1 ILE A 65 -1.100 14.315 0.914 1.00 0.00 C ATOM 971 CG2 ILE A 65 0.963 12.955 0.339 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.776 15.808 0.822 1.00 0.00 C ATOM 0 H ILE A 65 -0.640 13.994 3.774 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.268 12.002 1.966 1.00 0.00 H new ATOM 0 HB ILE A 65 0.711 14.228 2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.370 13.936 -0.072 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.965 14.166 1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.278 13.760 -0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.842 12.475 0.770 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.390 12.221 -0.227 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.641 16.345 0.431 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.530 16.189 1.813 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.074 15.955 0.156 1.00 0.00 H new ATOM 984 N SER A 66 1.839 11.644 2.984 1.00 0.00 N ATOM 985 CA SER A 66 2.895 10.663 3.172 1.00 0.00 C ATOM 986 C SER A 66 2.396 9.523 4.063 1.00 0.00 C ATOM 987 O SER A 66 2.585 8.351 3.741 1.00 0.00 O ATOM 988 CB SER A 66 4.142 11.305 3.781 1.00 0.00 C ATOM 989 OG SER A 66 3.895 11.819 5.087 1.00 0.00 O ATOM 0 H SER A 66 2.106 12.604 3.201 1.00 0.00 H new ATOM 0 HA SER A 66 3.167 10.262 2.196 1.00 0.00 H new ATOM 0 HB2 SER A 66 4.943 10.568 3.827 1.00 0.00 H new ATOM 0 HB3 SER A 66 4.488 12.111 3.134 1.00 0.00 H new ATOM 0 HG SER A 66 3.851 12.797 5.051 1.00 0.00 H new ATOM 995 N GLY A 67 1.770 9.906 5.166 1.00 0.00 N ATOM 996 CA GLY A 67 1.244 8.931 6.105 1.00 0.00 C ATOM 997 C GLY A 67 0.299 7.951 5.406 1.00 0.00 C ATOM 998 O GLY A 67 0.148 6.811 5.842 1.00 0.00 O ATOM 0 H GLY A 67 1.615 10.879 5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 67 2.067 8.383 6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.714 9.443 6.908 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.312 8.431 4.334 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.238 7.612 3.570 1.00 0.00 C ATOM 1004 C TYR A 68 -0.531 6.938 2.393 1.00 0.00 C ATOM 1005 O TYR A 68 -1.091 6.047 1.755 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.302 8.570 3.030 1.00 0.00 C ATOM 1007 CG TYR A 68 -3.256 9.107 4.099 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -3.928 8.232 4.928 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.444 10.468 4.235 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.825 8.738 5.934 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.341 10.974 5.241 1.00 0.00 C ATOM 1012 CZ TYR A 68 -4.987 10.084 6.041 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.835 10.562 6.991 1.00 0.00 O ATOM 0 H TYR A 68 -0.184 9.377 3.976 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.662 6.827 4.196 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.806 9.411 2.545 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.883 8.057 2.264 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.781 7.167 4.822 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.918 11.153 3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.357 8.064 6.589 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.497 12.036 5.358 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.853 9.946 7.753 1.00 0.00 H new ATOM 1023 N MET A 69 0.689 7.389 2.139 1.00 0.00 N ATOM 1024 CA MET A 69 1.478 6.840 1.050 1.00 0.00 C ATOM 1025 C MET A 69 2.239 5.591 1.499 1.00 0.00 C ATOM 1026 O MET A 69 2.132 4.537 0.874 1.00 0.00 O ATOM 1027 CB MET A 69 2.472 7.895 0.558 1.00 0.00 C ATOM 1028 CG MET A 69 1.762 8.981 -0.253 1.00 0.00 C ATOM 1029 SD MET A 69 2.897 9.711 -1.421 1.00 0.00 S ATOM 1030 CE MET A 69 2.597 8.667 -2.838 1.00 0.00 C ATOM 0 H MET A 69 1.150 8.129 2.669 1.00 0.00 H new ATOM 0 HA MET A 69 0.802 6.559 0.242 1.00 0.00 H new ATOM 0 HB2 MET A 69 2.980 8.346 1.410 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.238 7.420 -0.055 1.00 0.00 H new ATOM 0 HG2 MET A 69 0.909 8.553 -0.781 1.00 0.00 H new ATOM 0 HG3 MET A 69 1.371 9.748 0.415 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.432 8.749 -3.534 1.00 0.00 H new ATOM 0 HE2 MET A 69 2.496 7.632 -2.512 1.00 0.00 H new ATOM 0 HE3 MET A 69 1.679 8.982 -3.334 1.00 0.00 H new ATOM 1040 N ASP A 70 2.991 5.752 2.578 1.00 0.00 N ATOM 1041 CA ASP A 70 3.770 4.650 3.118 1.00 0.00 C ATOM 1042 C ASP A 70 2.906 3.388 3.150 1.00 0.00 C ATOM 1043 O ASP A 70 3.342 2.321 2.720 1.00 0.00 O ATOM 1044 CB ASP A 70 4.226 4.947 4.548 1.00 0.00 C ATOM 1045 CG ASP A 70 5.377 4.075 5.053 1.00 0.00 C ATOM 1046 OD1 ASP A 70 6.534 4.419 4.731 1.00 0.00 O ATOM 1047 OD2 ASP A 70 5.073 3.083 5.751 1.00 0.00 O ATOM 0 H ASP A 70 3.078 6.628 3.093 1.00 0.00 H new ATOM 0 HA ASP A 70 4.644 4.511 2.482 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.529 5.992 4.607 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.375 4.823 5.218 1.00 0.00 H new ATOM 1052 N ARG A 71 1.695 3.551 3.663 1.00 0.00 N ATOM 1053 CA ARG A 71 0.766 2.437 3.757 1.00 0.00 C ATOM 1054 C ARG A 71 0.392 1.939 2.360 1.00 0.00 C ATOM 1055 O ARG A 71 0.441 0.740 2.091 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.506 2.843 4.504 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.369 1.620 4.821 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.526 0.495 5.424 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.377 -0.386 6.254 1.00 0.00 N ATOM 1060 CZ ARG A 71 -0.903 -1.349 7.057 1.00 0.00 C ATOM 1061 NH1 ARG A 71 0.417 -1.560 7.143 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -1.750 -2.101 7.773 1.00 0.00 N ATOM 0 H ARG A 71 1.336 4.437 4.018 1.00 0.00 H new ATOM 0 HA ARG A 71 1.260 1.639 4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.241 3.355 5.429 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.077 3.549 3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.160 1.899 5.517 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -1.855 1.268 3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.055 -0.084 4.629 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.276 0.916 6.030 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.387 -0.252 6.213 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.062 -0.988 6.597 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.778 -2.293 7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.755 -1.941 7.707 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.390 -2.834 8.384 1.00 0.00 H new ATOM 1076 N ALA A 72 0.028 2.885 1.507 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.354 2.557 0.144 1.00 0.00 C ATOM 1078 C ALA A 72 0.779 1.776 -0.525 1.00 0.00 C ATOM 1079 O ALA A 72 0.536 0.767 -1.185 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.702 3.841 -0.612 1.00 0.00 C ATOM 0 H ALA A 72 -0.011 3.879 1.733 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.241 1.923 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.989 3.595 -1.634 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.531 4.343 -0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.165 4.501 -0.627 1.00 0.00 H new ATOM 1086 N GLU A 73 1.992 2.272 -0.330 1.00 0.00 N ATOM 1087 CA GLU A 73 3.163 1.633 -0.906 1.00 0.00 C ATOM 1088 C GLU A 73 3.282 0.193 -0.404 1.00 0.00 C ATOM 1089 O GLU A 73 3.112 -0.753 -1.172 1.00 0.00 O ATOM 1090 CB GLU A 73 4.431 2.429 -0.594 1.00 0.00 C ATOM 1091 CG GLU A 73 4.803 3.347 -1.760 1.00 0.00 C ATOM 1092 CD GLU A 73 6.321 3.416 -1.941 1.00 0.00 C ATOM 1093 OE1 GLU A 73 6.894 2.378 -2.336 1.00 0.00 O ATOM 1094 OE2 GLU A 73 6.875 4.506 -1.679 1.00 0.00 O ATOM 0 H GLU A 73 2.189 3.109 0.219 1.00 0.00 H new ATOM 0 HA GLU A 73 3.045 1.611 -1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.279 3.023 0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.254 1.744 -0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.340 2.982 -2.677 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.409 4.347 -1.580 1.00 0.00 H new ATOM 1101 N ASN A 74 3.575 0.070 0.883 1.00 0.00 N ATOM 1102 CA ASN A 74 3.719 -1.239 1.496 1.00 0.00 C ATOM 1103 C ASN A 74 2.640 -2.175 0.950 1.00 0.00 C ATOM 1104 O ASN A 74 2.850 -3.384 0.857 1.00 0.00 O ATOM 1105 CB ASN A 74 3.550 -1.157 3.015 1.00 0.00 C ATOM 1106 CG ASN A 74 4.785 -1.702 3.734 1.00 0.00 C ATOM 1107 OD1 ASN A 74 4.909 -2.886 4.000 1.00 0.00 O ATOM 1108 ND2 ASN A 74 5.689 -0.774 4.034 1.00 0.00 N ATOM 0 H ASN A 74 3.716 0.856 1.518 1.00 0.00 H new ATOM 0 HA ASN A 74 4.716 -1.612 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 74 3.380 -0.122 3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.669 -1.723 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.549 -1.037 4.516 1.00 0.00 H new ATOM 0 HD22 ASN A 74 5.523 0.200 3.782 1.00 0.00 H new ATOM 1115 N ILE A 75 1.507 -1.582 0.602 1.00 0.00 N ATOM 1116 CA ILE A 75 0.394 -2.348 0.067 1.00 0.00 C ATOM 1117 C ILE A 75 0.668 -2.679 -1.401 1.00 0.00 C ATOM 1118 O ILE A 75 0.753 -3.848 -1.772 1.00 0.00 O ATOM 1119 CB ILE A 75 -0.925 -1.608 0.296 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.314 -1.625 1.775 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -2.033 -2.173 -0.595 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.583 -0.804 2.018 1.00 0.00 C ATOM 0 H ILE A 75 1.336 -0.579 0.680 1.00 0.00 H new ATOM 0 HA ILE A 75 0.295 -3.297 0.595 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.785 -0.565 0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.474 -2.653 2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.497 -1.224 2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -2.960 -1.629 -0.412 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.749 -2.065 -1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.181 -3.229 -0.367 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -2.838 -0.833 3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.412 0.229 1.714 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.404 -1.223 1.436 1.00 0.00 H new ATOM 1134 N LYS A 76 0.798 -1.628 -2.197 1.00 0.00 N ATOM 1135 CA LYS A 76 1.060 -1.792 -3.617 1.00 0.00 C ATOM 1136 C LYS A 76 2.211 -2.781 -3.807 1.00 0.00 C ATOM 1137 O LYS A 76 2.141 -3.665 -4.660 1.00 0.00 O ATOM 1138 CB LYS A 76 1.301 -0.433 -4.278 1.00 0.00 C ATOM 1139 CG LYS A 76 0.071 0.018 -5.068 1.00 0.00 C ATOM 1140 CD LYS A 76 0.479 0.689 -6.381 1.00 0.00 C ATOM 1141 CE LYS A 76 1.272 1.970 -6.119 1.00 0.00 C ATOM 1142 NZ LYS A 76 1.031 2.958 -7.194 1.00 0.00 N ATOM 0 H LYS A 76 0.727 -0.659 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 76 0.190 -2.214 -4.119 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.540 0.309 -3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.162 -0.496 -4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.566 -0.841 -5.277 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.517 0.712 -4.468 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.080 -0.000 -6.974 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.411 0.921 -6.967 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.983 2.393 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.336 1.740 -6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.902 3.498 -7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.748 2.463 -8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.273 3.609 -6.904 1.00 0.00 H new ATOM 1156 N LYS A 77 3.246 -2.600 -2.999 1.00 0.00 N ATOM 1157 CA LYS A 77 4.410 -3.465 -3.068 1.00 0.00 C ATOM 1158 C LYS A 77 3.987 -4.907 -2.782 1.00 0.00 C ATOM 1159 O LYS A 77 4.623 -5.850 -3.251 1.00 0.00 O ATOM 1160 CB LYS A 77 5.514 -2.953 -2.141 1.00 0.00 C ATOM 1161 CG LYS A 77 6.363 -1.886 -2.836 1.00 0.00 C ATOM 1162 CD LYS A 77 5.640 -0.537 -2.853 1.00 0.00 C ATOM 1163 CE LYS A 77 4.602 -0.486 -3.975 1.00 0.00 C ATOM 1164 NZ LYS A 77 4.883 0.642 -4.891 1.00 0.00 N ATOM 0 H LYS A 77 3.302 -1.866 -2.293 1.00 0.00 H new ATOM 0 HA LYS A 77 4.836 -3.450 -4.071 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.070 -2.537 -1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.149 -3.784 -1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.319 -1.784 -2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.582 -2.198 -3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.152 -0.370 -1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.365 0.266 -2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.612 -1.424 -4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.604 -0.377 -3.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.179 0.652 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 4.834 1.537 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 5.834 0.531 -5.297 1.00 0.00 H new ATOM 1178 N TYR A 78 2.915 -5.034 -2.013 1.00 0.00 N ATOM 1179 CA TYR A 78 2.399 -6.345 -1.658 1.00 0.00 C ATOM 1180 C TYR A 78 1.367 -6.823 -2.682 1.00 0.00 C ATOM 1181 O TYR A 78 1.228 -8.023 -2.915 1.00 0.00 O ATOM 1182 CB TYR A 78 1.713 -6.175 -0.301 1.00 0.00 C ATOM 1183 CG TYR A 78 0.421 -6.981 -0.152 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.399 -8.319 -0.491 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.722 -6.371 0.322 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.816 -9.078 -0.350 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -1.938 -7.130 0.463 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.925 -8.446 0.120 1.00 0.00 C ATOM 1189 OH TYR A 78 -3.073 -9.162 0.253 1.00 0.00 O ATOM 0 H TYR A 78 2.390 -4.250 -1.626 1.00 0.00 H new ATOM 0 HA TYR A 78 3.204 -7.080 -1.630 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.407 -6.472 0.485 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.490 -5.119 -0.148 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.294 -8.797 -0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.705 -5.324 0.587 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.846 -10.125 -0.611 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -2.840 -6.665 0.833 1.00 0.00 H new ATOM 0 HH TYR A 78 -3.782 -8.582 0.600 1.00 0.00 H new ATOM 1199 N LEU A 79 0.669 -5.859 -3.265 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.347 -6.167 -4.258 1.00 0.00 C ATOM 1201 C LEU A 79 0.330 -6.478 -5.594 1.00 0.00 C ATOM 1202 O LEU A 79 -0.237 -7.175 -6.434 1.00 0.00 O ATOM 1203 CB LEU A 79 -1.376 -5.038 -4.338 1.00 0.00 C ATOM 1204 CG LEU A 79 -2.053 -4.652 -3.022 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.888 -3.380 -3.186 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.882 -5.814 -2.470 1.00 0.00 C ATOM 0 H LEU A 79 0.787 -4.865 -3.069 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.906 -7.057 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.885 -4.154 -4.744 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.149 -5.328 -5.050 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.275 -4.434 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.358 -3.128 -2.235 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.243 -2.559 -3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.658 -3.545 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.353 -5.513 -1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.652 -6.087 -3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.233 -6.671 -2.290 1.00 0.00 H new