USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.771 K(o=-0.77,f=-0.031) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.04 K(o=-1,f=-0.058) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.416 K(o=0.42,f=-0.67) USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 110:sc= -0.679 USER MOD Single : A 32 GLN : amide:sc= -0.615 K(o=-0.61,f=-1.7) USER MOD Single : A 33 GLN : amide:sc= -0.182 K(o=-0.18,f=-0.81) USER MOD Single : A 38 SER OG : rot 73:sc= 0.739 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.257 -5.738 4.843 1.00 0.00 N ATOM 106 CA ARG A 6 11.944 -6.306 4.561 1.00 0.00 C ATOM 107 C ARG A 6 10.983 -6.040 5.717 1.00 0.00 C ATOM 108 O ARG A 6 9.773 -5.987 5.526 1.00 0.00 O ATOM 109 CB ARG A 6 12.110 -7.815 4.309 1.00 0.00 C ATOM 110 CG ARG A 6 10.870 -8.540 3.792 1.00 0.00 C ATOM 111 CD ARG A 6 9.951 -8.993 4.919 1.00 0.00 C ATOM 112 NE ARG A 6 10.681 -9.657 6.001 1.00 0.00 N ATOM 113 CZ ARG A 6 10.739 -10.978 6.180 1.00 0.00 C ATOM 114 NH1 ARG A 6 10.150 -11.805 5.326 1.00 0.00 N ATOM 115 NH2 ARG A 6 11.394 -11.470 7.223 1.00 0.00 N ATOM 0 HA ARG A 6 11.517 -5.837 3.675 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.918 -7.958 3.591 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.423 -8.288 5.240 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.320 -7.880 3.121 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.177 -9.407 3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.419 -8.130 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.199 -9.674 4.520 1.00 0.00 H new ATOM 0 HE ARG A 6 11.181 -9.067 6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.645 -11.433 4.521 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.202 -12.813 5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.850 -10.840 7.883 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.442 -12.479 7.365 1.00 0.00 H new ATOM 129 N ASP A 7 11.542 -5.851 6.903 1.00 0.00 N ATOM 130 CA ASP A 7 10.764 -5.691 8.132 1.00 0.00 C ATOM 131 C ASP A 7 9.725 -4.572 8.020 1.00 0.00 C ATOM 132 O ASP A 7 8.523 -4.829 7.886 1.00 0.00 O ATOM 133 CB ASP A 7 11.703 -5.403 9.304 1.00 0.00 C ATOM 134 CG ASP A 7 12.880 -6.352 9.337 1.00 0.00 C ATOM 135 OD1 ASP A 7 13.844 -6.127 8.579 1.00 0.00 O ATOM 136 OD2 ASP A 7 12.839 -7.333 10.111 1.00 0.00 O ATOM 0 H ASP A 7 12.551 -5.803 7.045 1.00 0.00 H new ATOM 0 HA ASP A 7 10.226 -6.624 8.301 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.066 -4.378 9.233 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.149 -5.481 10.239 1.00 0.00 H new ATOM 141 N ARG A 8 10.190 -3.329 8.051 1.00 0.00 N ATOM 142 CA ARG A 8 9.287 -2.183 8.074 1.00 0.00 C ATOM 143 C ARG A 8 8.566 -2.027 6.740 1.00 0.00 C ATOM 144 O ARG A 8 7.508 -1.408 6.660 1.00 0.00 O ATOM 145 CB ARG A 8 10.048 -0.900 8.449 1.00 0.00 C ATOM 146 CG ARG A 8 10.960 -0.347 7.361 1.00 0.00 C ATOM 147 CD ARG A 8 11.804 0.804 7.892 1.00 0.00 C ATOM 148 NE ARG A 8 12.415 1.590 6.822 1.00 0.00 N ATOM 149 CZ ARG A 8 13.709 1.553 6.511 1.00 0.00 C ATOM 150 NH1 ARG A 8 14.538 0.758 7.181 1.00 0.00 N ATOM 151 NH2 ARG A 8 14.176 2.335 5.547 1.00 0.00 N ATOM 0 H ARG A 8 11.181 -3.089 8.061 1.00 0.00 H new ATOM 0 HA ARG A 8 8.530 -2.361 8.838 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.323 -0.132 8.719 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.647 -1.098 9.338 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.610 -1.139 6.989 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.360 -0.005 6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.181 1.454 8.506 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.586 0.408 8.540 1.00 0.00 H new ATOM 0 HE ARG A 8 11.811 2.207 6.278 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.183 0.173 7.937 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.528 0.734 6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.545 2.961 5.047 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.167 2.310 5.305 1.00 0.00 H new ATOM 165 N LEU A 9 9.125 -2.631 5.703 1.00 0.00 N ATOM 166 CA LEU A 9 8.533 -2.568 4.378 1.00 0.00 C ATOM 167 C LEU A 9 7.352 -3.523 4.249 1.00 0.00 C ATOM 168 O LEU A 9 6.330 -3.172 3.672 1.00 0.00 O ATOM 169 CB LEU A 9 9.586 -2.872 3.320 1.00 0.00 C ATOM 170 CG LEU A 9 10.536 -1.718 3.023 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.689 -2.190 2.153 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.780 -0.586 2.349 1.00 0.00 C ATOM 0 H LEU A 9 9.989 -3.171 5.755 1.00 0.00 H new ATOM 0 HA LEU A 9 8.156 -1.557 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.171 -3.733 3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.083 -3.158 2.397 1.00 0.00 H new ATOM 0 HG LEU A 9 10.950 -1.349 3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.358 -1.354 1.950 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.238 -2.976 2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.299 -2.579 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.465 0.235 2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.346 -0.944 1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.985 -0.236 3.008 1.00 0.00 H new ATOM 184 N GLU A 10 7.484 -4.724 4.795 1.00 0.00 N ATOM 185 CA GLU A 10 6.393 -5.695 4.762 1.00 0.00 C ATOM 186 C GLU A 10 5.235 -5.213 5.627 1.00 0.00 C ATOM 187 O GLU A 10 4.072 -5.530 5.379 1.00 0.00 O ATOM 188 CB GLU A 10 6.874 -7.064 5.240 1.00 0.00 C ATOM 189 CG GLU A 10 5.801 -8.140 5.209 1.00 0.00 C ATOM 190 CD GLU A 10 6.327 -9.486 5.644 1.00 0.00 C ATOM 191 OE1 GLU A 10 6.339 -9.759 6.866 1.00 0.00 O ATOM 192 OE2 GLU A 10 6.742 -10.273 4.769 1.00 0.00 O ATOM 0 H GLU A 10 8.329 -5.050 5.264 1.00 0.00 H new ATOM 0 HA GLU A 10 6.049 -5.792 3.732 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.711 -7.381 4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.251 -6.970 6.258 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.977 -7.847 5.859 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.398 -8.219 4.199 1.00 0.00 H new ATOM 199 N ARG A 11 5.559 -4.436 6.645 1.00 0.00 N ATOM 200 CA ARG A 11 4.543 -3.851 7.503 1.00 0.00 C ATOM 201 C ARG A 11 3.888 -2.677 6.786 1.00 0.00 C ATOM 202 O ARG A 11 2.691 -2.429 6.937 1.00 0.00 O ATOM 203 CB ARG A 11 5.164 -3.438 8.838 1.00 0.00 C ATOM 204 CG ARG A 11 5.776 -4.622 9.571 1.00 0.00 C ATOM 205 CD ARG A 11 6.369 -4.240 10.912 1.00 0.00 C ATOM 206 NE ARG A 11 6.922 -5.411 11.592 1.00 0.00 N ATOM 207 CZ ARG A 11 7.362 -5.417 12.846 1.00 0.00 C ATOM 208 NH1 ARG A 11 7.332 -4.310 13.577 1.00 0.00 N ATOM 209 NH2 ARG A 11 7.835 -6.536 13.369 1.00 0.00 N ATOM 0 H ARG A 11 6.517 -4.195 6.898 1.00 0.00 H new ATOM 0 HA ARG A 11 3.766 -4.584 7.719 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.931 -2.684 8.663 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.401 -2.978 9.466 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.012 -5.385 9.721 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.553 -5.067 8.949 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.151 -3.495 10.769 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.602 -3.781 11.536 1.00 0.00 H new ATOM 0 HE ARG A 11 6.974 -6.284 11.067 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.969 -3.445 13.177 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.672 -4.324 14.539 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.861 -7.389 12.810 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.174 -6.546 14.331 1.00 0.00 H new ATOM 223 N ALA A 12 4.681 -1.986 5.973 1.00 0.00 N ATOM 224 CA ALA A 12 4.163 -0.963 5.076 1.00 0.00 C ATOM 225 C ALA A 12 3.267 -1.593 4.019 1.00 0.00 C ATOM 226 O ALA A 12 2.351 -0.959 3.510 1.00 0.00 O ATOM 227 CB ALA A 12 5.303 -0.213 4.401 1.00 0.00 C ATOM 0 H ALA A 12 5.691 -2.119 5.918 1.00 0.00 H new ATOM 0 HA ALA A 12 3.579 -0.257 5.666 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.895 0.547 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.924 0.265 5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.908 -0.913 3.825 1.00 0.00 H new ATOM 233 N GLN A 13 3.540 -2.853 3.701 1.00 0.00 N ATOM 234 CA GLN A 13 2.762 -3.581 2.706 1.00 0.00 C ATOM 235 C GLN A 13 1.317 -3.751 3.170 1.00 0.00 C ATOM 236 O GLN A 13 0.377 -3.442 2.433 1.00 0.00 O ATOM 237 CB GLN A 13 3.415 -4.938 2.424 1.00 0.00 C ATOM 238 CG GLN A 13 2.639 -5.822 1.464 1.00 0.00 C ATOM 239 CD GLN A 13 3.459 -7.003 0.986 1.00 0.00 C ATOM 240 OE1 GLN A 13 3.485 -8.063 1.617 1.00 0.00 O ATOM 241 NE2 GLN A 13 4.132 -6.830 -0.141 1.00 0.00 N ATOM 0 H GLN A 13 4.297 -3.393 4.120 1.00 0.00 H new ATOM 0 HA GLN A 13 2.746 -3.007 1.780 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.412 -4.770 2.018 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.540 -5.470 3.367 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.736 -6.184 1.955 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.320 -5.231 0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.083 -5.937 -0.632 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.699 -7.589 -0.518 1.00 0.00 H new ATOM 250 N SER A 14 1.146 -4.222 4.398 1.00 0.00 N ATOM 251 CA SER A 14 -0.182 -4.356 4.980 1.00 0.00 C ATOM 252 C SER A 14 -0.787 -2.978 5.250 1.00 0.00 C ATOM 253 O SER A 14 -1.997 -2.783 5.125 1.00 0.00 O ATOM 254 CB SER A 14 -0.116 -5.172 6.275 1.00 0.00 C ATOM 255 OG SER A 14 0.410 -6.468 6.036 1.00 0.00 O ATOM 0 H SER A 14 1.908 -4.517 5.009 1.00 0.00 H new ATOM 0 HA SER A 14 -0.820 -4.882 4.270 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.506 -4.653 7.004 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.113 -5.255 6.707 1.00 0.00 H new ATOM 0 HG SER A 14 0.443 -6.968 6.878 1.00 0.00 H new ATOM 261 N GLN A 15 0.070 -2.024 5.605 1.00 0.00 N ATOM 262 CA GLN A 15 -0.360 -0.652 5.844 1.00 0.00 C ATOM 263 C GLN A 15 -0.912 -0.035 4.562 1.00 0.00 C ATOM 264 O GLN A 15 -1.945 0.625 4.583 1.00 0.00 O ATOM 265 CB GLN A 15 0.811 0.187 6.369 1.00 0.00 C ATOM 266 CG GLN A 15 0.466 1.652 6.609 1.00 0.00 C ATOM 267 CD GLN A 15 -0.615 1.860 7.659 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.390 2.813 7.584 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.663 0.988 8.654 1.00 0.00 N ATOM 0 H GLN A 15 1.070 -2.179 5.734 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.151 -0.664 6.594 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.167 -0.249 7.302 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.634 0.130 5.656 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.367 2.183 6.917 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.139 2.098 5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.004 0.210 8.683 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.359 1.094 9.392 1.00 0.00 H new ATOM 278 N GLY A 16 -0.217 -0.271 3.453 1.00 0.00 N ATOM 279 CA GLY A 16 -0.624 0.270 2.169 1.00 0.00 C ATOM 280 C GLY A 16 -2.001 -0.188 1.750 1.00 0.00 C ATOM 281 O GLY A 16 -2.788 0.603 1.231 1.00 0.00 O ATOM 0 H GLY A 16 0.632 -0.835 3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.607 1.359 2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.099 -0.027 1.409 1.00 0.00 H new ATOM 285 N TYR A 17 -2.299 -1.462 1.982 1.00 0.00 N ATOM 286 CA TYR A 17 -3.614 -1.999 1.672 1.00 0.00 C ATOM 287 C TYR A 17 -4.676 -1.223 2.445 1.00 0.00 C ATOM 288 O TYR A 17 -5.628 -0.707 1.863 1.00 0.00 O ATOM 289 CB TYR A 17 -3.690 -3.491 2.013 1.00 0.00 C ATOM 290 CG TYR A 17 -4.917 -4.180 1.452 1.00 0.00 C ATOM 291 CD1 TYR A 17 -6.143 -4.125 2.110 1.00 0.00 C ATOM 292 CD2 TYR A 17 -4.848 -4.882 0.256 1.00 0.00 C ATOM 293 CE1 TYR A 17 -7.261 -4.749 1.589 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.959 -5.510 -0.269 1.00 0.00 C ATOM 295 CZ TYR A 17 -7.162 -5.440 0.400 1.00 0.00 C ATOM 296 OH TYR A 17 -8.276 -6.052 -0.131 1.00 0.00 O ATOM 0 H TYR A 17 -1.648 -2.138 2.382 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.794 -1.890 0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.798 -3.988 1.631 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.681 -3.608 3.097 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.222 -3.586 3.043 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.908 -4.938 -0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.206 -4.696 2.110 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.886 -6.054 -1.199 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.036 -6.495 -0.972 1.00 0.00 H new ATOM 306 N LYS A 18 -4.481 -1.125 3.759 1.00 0.00 N ATOM 307 CA LYS A 18 -5.382 -0.367 4.621 1.00 0.00 C ATOM 308 C LYS A 18 -5.436 1.093 4.189 1.00 0.00 C ATOM 309 O LYS A 18 -6.497 1.711 4.191 1.00 0.00 O ATOM 310 CB LYS A 18 -4.926 -0.463 6.080 1.00 0.00 C ATOM 311 CG LYS A 18 -5.697 0.446 7.024 1.00 0.00 C ATOM 312 CD LYS A 18 -5.201 0.311 8.453 1.00 0.00 C ATOM 313 CE LYS A 18 -6.005 1.174 9.408 1.00 0.00 C ATOM 314 NZ LYS A 18 -5.546 1.012 10.811 1.00 0.00 N ATOM 0 H LYS A 18 -3.702 -1.564 4.250 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.381 -0.794 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.031 -1.494 6.417 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.866 -0.215 6.137 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.595 1.481 6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.758 0.201 6.981 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.264 -0.732 8.763 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.150 0.595 8.502 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.918 2.220 9.115 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.060 0.910 9.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.118 1.616 11.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.653 0.018 11.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.546 1.288 10.883 1.00 0.00 H new ATOM 328 N ALA A 19 -4.291 1.633 3.800 1.00 0.00 N ATOM 329 CA ALA A 19 -4.196 3.020 3.376 1.00 0.00 C ATOM 330 C ALA A 19 -5.008 3.275 2.113 1.00 0.00 C ATOM 331 O ALA A 19 -5.349 4.411 1.811 1.00 0.00 O ATOM 332 CB ALA A 19 -2.748 3.412 3.165 1.00 0.00 C ATOM 0 H ALA A 19 -3.407 1.125 3.770 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.615 3.639 4.169 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.696 4.454 2.848 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.198 3.289 4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.307 2.776 2.397 1.00 0.00 H new ATOM 338 N GLY A 20 -5.318 2.220 1.380 1.00 0.00 N ATOM 339 CA GLY A 20 -6.178 2.358 0.226 1.00 0.00 C ATOM 340 C GLY A 20 -7.614 2.642 0.615 1.00 0.00 C ATOM 341 O GLY A 20 -8.330 3.355 -0.088 1.00 0.00 O ATOM 0 H GLY A 20 -4.990 1.271 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.808 3.165 -0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.138 1.444 -0.367 1.00 0.00 H new ATOM 345 N LEU A 21 -8.029 2.084 1.745 1.00 0.00 N ATOM 346 CA LEU A 21 -9.384 2.280 2.250 1.00 0.00 C ATOM 347 C LEU A 21 -9.425 3.463 3.204 1.00 0.00 C ATOM 348 O LEU A 21 -10.374 4.245 3.219 1.00 0.00 O ATOM 349 CB LEU A 21 -9.877 1.033 3.005 1.00 0.00 C ATOM 350 CG LEU A 21 -9.977 -0.262 2.196 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.528 0.004 0.811 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.633 -0.964 2.118 1.00 0.00 C ATOM 0 H LEU A 21 -7.444 1.489 2.332 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.030 2.465 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.208 0.858 3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.861 1.253 3.420 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.671 -0.924 2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.589 -0.933 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.523 0.442 0.893 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.870 0.695 0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.735 -1.881 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.907 -0.308 1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.291 -1.208 3.124 1.00 0.00 H new ATOM 364 N ASN A 22 -8.377 3.566 4.001 1.00 0.00 N ATOM 365 CA ASN A 22 -8.314 4.522 5.100 1.00 0.00 C ATOM 366 C ASN A 22 -7.623 5.811 4.690 1.00 0.00 C ATOM 367 O ASN A 22 -8.078 6.902 5.023 1.00 0.00 O ATOM 368 CB ASN A 22 -7.541 3.899 6.251 1.00 0.00 C ATOM 369 CG ASN A 22 -7.848 4.531 7.597 1.00 0.00 C ATOM 370 OD1 ASN A 22 -6.960 4.678 8.437 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.107 4.876 7.829 1.00 0.00 N ATOM 0 H ASN A 22 -7.541 2.989 3.907 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.335 4.763 5.396 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.769 2.834 6.298 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.473 3.988 6.052 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.368 5.279 8.729 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.815 4.739 7.107 1.00 0.00 H new ATOM 378 N GLY A 23 -6.521 5.676 3.970 1.00 0.00 N ATOM 379 CA GLY A 23 -5.737 6.842 3.615 1.00 0.00 C ATOM 380 C GLY A 23 -6.225 7.451 2.327 1.00 0.00 C ATOM 381 O GLY A 23 -5.919 8.604 2.020 1.00 0.00 O ATOM 0 H GLY A 23 -6.156 4.788 3.627 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.795 7.580 4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.688 6.562 3.514 1.00 0.00 H new ATOM 385 N ARG A 24 -6.999 6.650 1.589 1.00 0.00 N ATOM 386 CA ARG A 24 -7.596 7.049 0.312 1.00 0.00 C ATOM 387 C ARG A 24 -6.544 7.243 -0.791 1.00 0.00 C ATOM 388 O ARG A 24 -6.598 6.584 -1.827 1.00 0.00 O ATOM 389 CB ARG A 24 -8.428 8.321 0.497 1.00 0.00 C ATOM 390 CG ARG A 24 -9.218 8.739 -0.732 1.00 0.00 C ATOM 391 CD ARG A 24 -10.043 9.989 -0.458 1.00 0.00 C ATOM 392 NE ARG A 24 -9.212 11.192 -0.374 1.00 0.00 N ATOM 393 CZ ARG A 24 -8.937 11.846 0.754 1.00 0.00 C ATOM 394 NH1 ARG A 24 -9.408 11.410 1.916 1.00 0.00 N ATOM 395 NH2 ARG A 24 -8.195 12.950 0.718 1.00 0.00 N ATOM 0 H ARG A 24 -7.231 5.696 1.865 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.247 6.237 -0.014 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.121 8.170 1.325 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.764 9.137 0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.535 8.926 -1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.876 7.926 -1.038 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.783 10.115 -1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.592 9.863 0.475 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.815 11.555 -1.241 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.984 10.569 1.949 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.193 11.916 2.775 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.837 13.295 -0.173 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.984 13.451 1.581 1.00 0.00 H new ATOM 409 N SER A 25 -5.590 8.129 -0.549 1.00 0.00 N ATOM 410 CA SER A 25 -4.581 8.484 -1.543 1.00 0.00 C ATOM 411 C SER A 25 -3.241 7.802 -1.263 1.00 0.00 C ATOM 412 O SER A 25 -3.069 7.132 -0.245 1.00 0.00 O ATOM 413 CB SER A 25 -4.381 9.996 -1.539 1.00 0.00 C ATOM 414 OG SER A 25 -5.578 10.674 -1.879 1.00 0.00 O ATOM 0 H SER A 25 -5.491 8.622 0.338 1.00 0.00 H new ATOM 0 HA SER A 25 -4.936 8.145 -2.516 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.045 10.318 -0.553 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.596 10.263 -2.246 1.00 0.00 H new ATOM 0 HG SER A 25 -5.421 11.641 -1.867 1.00 0.00 H new ATOM 420 N GLN A 26 -2.290 8.006 -2.175 1.00 0.00 N ATOM 421 CA GLN A 26 -0.932 7.491 -2.014 1.00 0.00 C ATOM 422 C GLN A 26 -0.108 8.483 -1.209 1.00 0.00 C ATOM 423 O GLN A 26 1.026 8.211 -0.814 1.00 0.00 O ATOM 424 CB GLN A 26 -0.277 7.282 -3.378 1.00 0.00 C ATOM 425 CG GLN A 26 -1.211 6.688 -4.419 1.00 0.00 C ATOM 426 CD GLN A 26 -0.554 6.535 -5.778 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.354 7.288 -6.133 1.00 0.00 O ATOM 428 NE2 GLN A 26 -1.015 5.565 -6.552 1.00 0.00 N ATOM 0 H GLN A 26 -2.438 8.528 -3.039 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.978 6.535 -1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.097 8.239 -3.742 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.586 6.626 -3.260 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.557 5.713 -4.076 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.092 7.323 -4.515 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.769 4.963 -6.221 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.617 5.420 -7.480 1.00 0.00 H new ATOM 437 N GLU A 27 -0.703 9.643 -0.981 1.00 0.00 N ATOM 438 CA GLU A 27 -0.081 10.717 -0.226 1.00 0.00 C ATOM 439 C GLU A 27 0.031 10.340 1.253 1.00 0.00 C ATOM 440 O GLU A 27 0.651 11.041 2.051 1.00 0.00 O ATOM 441 CB GLU A 27 -0.929 11.979 -0.403 1.00 0.00 C ATOM 442 CG GLU A 27 -0.318 13.242 0.171 1.00 0.00 C ATOM 443 CD GLU A 27 -1.183 14.454 -0.091 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.101 15.019 -1.202 1.00 0.00 O ATOM 445 OE2 GLU A 27 -1.972 14.831 0.799 1.00 0.00 O ATOM 0 H GLU A 27 -1.639 9.867 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 27 0.929 10.896 -0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.111 12.131 -1.467 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.899 11.816 0.066 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.177 13.122 1.245 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.669 13.399 -0.265 1.00 0.00 H new ATOM 452 N ALA A 28 -0.560 9.206 1.602 1.00 0.00 N ATOM 453 CA ALA A 28 -0.571 8.735 2.974 1.00 0.00 C ATOM 454 C ALA A 28 0.659 7.884 3.285 1.00 0.00 C ATOM 455 O ALA A 28 0.697 7.203 4.306 1.00 0.00 O ATOM 456 CB ALA A 28 -1.835 7.935 3.236 1.00 0.00 C ATOM 0 H ALA A 28 -1.042 8.592 0.945 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.549 9.607 3.628 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.836 7.585 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.707 8.566 3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.870 7.079 2.562 1.00 0.00 H new ATOM 462 N CYS A 29 1.664 7.938 2.416 1.00 0.00 N ATOM 463 CA CYS A 29 2.886 7.163 2.608 1.00 0.00 C ATOM 464 C CYS A 29 3.986 8.015 3.246 1.00 0.00 C ATOM 465 O CYS A 29 4.622 8.828 2.572 1.00 0.00 O ATOM 466 CB CYS A 29 3.377 6.591 1.272 1.00 0.00 C ATOM 467 SG CYS A 29 4.926 5.661 1.389 1.00 0.00 S ATOM 0 H CYS A 29 1.656 8.510 1.572 1.00 0.00 H new ATOM 0 HA CYS A 29 2.654 6.339 3.283 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.605 5.940 0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.510 7.410 0.566 1.00 0.00 H new ATOM 0 HG CYS A 29 5.256 5.218 0.212 1.00 0.00 H new ATOM 473 N PRO A 30 4.189 7.869 4.566 1.00 0.00 N ATOM 474 CA PRO A 30 5.256 8.557 5.300 1.00 0.00 C ATOM 475 C PRO A 30 6.529 7.717 5.460 1.00 0.00 C ATOM 476 O PRO A 30 7.394 8.041 6.275 1.00 0.00 O ATOM 477 CB PRO A 30 4.600 8.751 6.662 1.00 0.00 C ATOM 478 CG PRO A 30 3.815 7.496 6.856 1.00 0.00 C ATOM 479 CD PRO A 30 3.347 7.073 5.482 1.00 0.00 C ATOM 0 HA PRO A 30 5.590 9.463 4.794 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.342 8.885 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.958 9.632 6.676 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.429 6.720 7.314 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.968 7.666 7.520 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.484 6.003 5.324 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.287 7.284 5.337 1.00 0.00 H new ATOM 487 N TYR A 31 6.646 6.643 4.692 1.00 0.00 N ATOM 488 CA TYR A 31 7.745 5.702 4.884 1.00 0.00 C ATOM 489 C TYR A 31 8.951 6.039 4.010 1.00 0.00 C ATOM 490 O TYR A 31 9.823 6.813 4.405 1.00 0.00 O ATOM 491 CB TYR A 31 7.280 4.267 4.610 1.00 0.00 C ATOM 492 CG TYR A 31 6.208 3.779 5.559 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.528 3.384 6.851 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.877 3.709 5.163 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.555 2.936 7.723 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.898 3.260 6.029 1.00 0.00 C ATOM 497 CZ TYR A 31 4.242 2.875 7.308 1.00 0.00 C ATOM 498 OH TYR A 31 3.272 2.429 8.172 1.00 0.00 O ATOM 0 H TYR A 31 6.003 6.401 3.938 1.00 0.00 H new ATOM 0 HA TYR A 31 8.059 5.785 5.924 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.903 4.206 3.589 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.139 3.599 4.673 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.556 3.428 7.180 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.604 4.010 4.163 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.822 2.635 8.725 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.869 3.211 5.706 1.00 0.00 H new ATOM 0 HH TYR A 31 2.697 3.178 8.433 1.00 0.00 H new ATOM 508 N GLN A 32 8.978 5.474 2.815 1.00 0.00 N ATOM 509 CA GLN A 32 10.129 5.581 1.927 1.00 0.00 C ATOM 510 C GLN A 32 9.628 5.796 0.503 1.00 0.00 C ATOM 511 O GLN A 32 8.422 5.919 0.290 1.00 0.00 O ATOM 512 CB GLN A 32 10.975 4.299 2.056 1.00 0.00 C ATOM 513 CG GLN A 32 12.288 4.304 1.285 1.00 0.00 C ATOM 514 CD GLN A 32 13.250 3.233 1.764 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.840 2.182 2.255 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.537 3.498 1.626 1.00 0.00 N ATOM 0 H GLN A 32 8.206 4.929 2.431 1.00 0.00 H new ATOM 0 HA GLN A 32 10.760 6.428 2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.193 4.132 3.111 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.377 3.453 1.717 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.083 4.155 0.225 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.760 5.282 1.384 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.834 4.382 1.213 1.00 0.00 H new ATOM 0 HE22 GLN A 32 15.233 2.818 1.932 1.00 0.00 H new ATOM 525 N GLN A 33 10.522 5.872 -0.468 1.00 0.00 N ATOM 526 CA GLN A 33 10.102 6.057 -1.838 1.00 0.00 C ATOM 527 C GLN A 33 10.121 4.763 -2.645 1.00 0.00 C ATOM 528 O GLN A 33 9.083 4.147 -2.851 1.00 0.00 O ATOM 529 CB GLN A 33 10.970 7.106 -2.509 1.00 0.00 C ATOM 530 CG GLN A 33 10.688 8.524 -2.041 1.00 0.00 C ATOM 531 CD GLN A 33 9.262 8.953 -2.331 1.00 0.00 C ATOM 532 OE1 GLN A 33 8.659 8.510 -3.312 1.00 0.00 O ATOM 533 NE2 GLN A 33 8.719 9.816 -1.490 1.00 0.00 N ATOM 0 H GLN A 33 11.531 5.809 -0.332 1.00 0.00 H new ATOM 0 HA GLN A 33 9.066 6.395 -1.811 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.018 6.872 -2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.821 7.052 -3.587 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.876 8.595 -0.970 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.378 9.210 -2.531 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.255 10.156 -0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.764 10.142 -1.639 1.00 0.00 H new ATOM 542 N VAL A 34 11.302 4.335 -3.063 1.00 0.00 N ATOM 543 CA VAL A 34 11.427 3.201 -3.976 1.00 0.00 C ATOM 544 C VAL A 34 10.944 1.914 -3.324 1.00 0.00 C ATOM 545 O VAL A 34 10.049 1.225 -3.839 1.00 0.00 O ATOM 546 CB VAL A 34 12.888 3.015 -4.438 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.033 1.767 -5.291 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.365 4.237 -5.203 1.00 0.00 C ATOM 0 H VAL A 34 12.190 4.754 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 34 10.803 3.420 -4.842 1.00 0.00 H new ATOM 0 HB VAL A 34 13.510 2.895 -3.551 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.072 1.659 -5.604 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.736 0.893 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.396 1.852 -6.171 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.397 4.088 -5.521 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.734 4.387 -6.079 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.307 5.115 -4.559 1.00 0.00 H new ATOM 558 N ASP A 35 11.515 1.615 -2.175 1.00 0.00 N ATOM 559 CA ASP A 35 11.206 0.383 -1.472 1.00 0.00 C ATOM 560 C ASP A 35 9.765 0.408 -1.009 1.00 0.00 C ATOM 561 O ASP A 35 9.023 -0.564 -1.160 1.00 0.00 O ATOM 562 CB ASP A 35 12.132 0.207 -0.270 1.00 0.00 C ATOM 563 CG ASP A 35 13.557 -0.139 -0.654 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.361 0.787 -0.873 1.00 0.00 O ATOM 565 OD2 ASP A 35 13.884 -1.345 -0.709 1.00 0.00 O ATOM 0 H ASP A 35 12.198 2.209 -1.706 1.00 0.00 H new ATOM 0 HA ASP A 35 11.355 -0.456 -2.152 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.134 1.127 0.315 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.736 -0.579 0.373 1.00 0.00 H new ATOM 570 N ALA A 36 9.368 1.551 -0.474 1.00 0.00 N ATOM 571 CA ALA A 36 8.032 1.723 0.055 1.00 0.00 C ATOM 572 C ALA A 36 6.983 1.605 -1.039 1.00 0.00 C ATOM 573 O ALA A 36 5.948 1.006 -0.824 1.00 0.00 O ATOM 574 CB ALA A 36 7.918 3.047 0.766 1.00 0.00 C ATOM 0 H ALA A 36 9.960 2.378 -0.396 1.00 0.00 H new ATOM 0 HA ALA A 36 7.848 0.924 0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.908 3.163 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.633 3.081 1.588 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.130 3.855 0.066 1.00 0.00 H new ATOM 580 N ARG A 37 7.244 2.164 -2.213 1.00 0.00 N ATOM 581 CA ARG A 37 6.310 2.012 -3.324 1.00 0.00 C ATOM 582 C ARG A 37 6.086 0.537 -3.633 1.00 0.00 C ATOM 583 O ARG A 37 4.951 0.104 -3.837 1.00 0.00 O ATOM 584 CB ARG A 37 6.803 2.736 -4.578 1.00 0.00 C ATOM 585 CG ARG A 37 6.563 4.236 -4.554 1.00 0.00 C ATOM 586 CD ARG A 37 6.932 4.883 -5.879 1.00 0.00 C ATOM 587 NE ARG A 37 8.376 4.887 -6.126 1.00 0.00 N ATOM 588 CZ ARG A 37 8.995 4.082 -6.993 1.00 0.00 C ATOM 589 NH1 ARG A 37 8.302 3.184 -7.689 1.00 0.00 N ATOM 590 NH2 ARG A 37 10.305 4.195 -7.174 1.00 0.00 N ATOM 0 H ARG A 37 8.076 2.716 -2.420 1.00 0.00 H new ATOM 0 HA ARG A 37 5.366 2.464 -3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.870 2.550 -4.698 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.306 2.312 -5.450 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.514 4.434 -4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.149 4.686 -3.753 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.431 4.353 -6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.563 5.908 -5.893 1.00 0.00 H new ATOM 0 HE ARG A 37 8.947 5.549 -5.600 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.293 3.108 -7.561 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.780 2.572 -8.350 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.834 4.894 -6.652 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.783 3.583 -7.835 1.00 0.00 H new ATOM 604 N SER A 38 7.167 -0.231 -3.602 1.00 0.00 N ATOM 605 CA SER A 38 7.124 -1.639 -3.961 1.00 0.00 C ATOM 606 C SER A 38 6.277 -2.427 -2.966 1.00 0.00 C ATOM 607 O SER A 38 5.616 -3.398 -3.329 1.00 0.00 O ATOM 608 CB SER A 38 8.545 -2.203 -4.006 1.00 0.00 C ATOM 609 OG SER A 38 9.385 -1.403 -4.832 1.00 0.00 O ATOM 0 H SER A 38 8.091 0.103 -3.329 1.00 0.00 H new ATOM 0 HA SER A 38 6.667 -1.733 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.955 -2.246 -2.997 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.523 -3.225 -4.385 1.00 0.00 H new ATOM 0 HG SER A 38 9.580 -0.557 -4.378 1.00 0.00 H new ATOM 615 N TYR A 39 6.291 -1.992 -1.711 1.00 0.00 N ATOM 616 CA TYR A 39 5.555 -2.683 -0.665 1.00 0.00 C ATOM 617 C TYR A 39 4.226 -1.998 -0.351 1.00 0.00 C ATOM 618 O TYR A 39 3.154 -2.591 -0.494 1.00 0.00 O ATOM 619 CB TYR A 39 6.406 -2.792 0.599 1.00 0.00 C ATOM 620 CG TYR A 39 7.531 -3.795 0.487 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.712 -3.475 -0.165 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.408 -5.065 1.036 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.742 -4.390 -0.265 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.432 -5.983 0.942 1.00 0.00 C ATOM 625 CZ TYR A 39 9.595 -5.643 0.291 1.00 0.00 C ATOM 626 OH TYR A 39 10.618 -6.557 0.195 1.00 0.00 O ATOM 0 H TYR A 39 6.802 -1.167 -1.396 1.00 0.00 H new ATOM 0 HA TYR A 39 5.328 -3.684 -1.033 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.825 -1.813 0.830 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.765 -3.070 1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 39 8.829 -2.494 -0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.495 -5.338 1.545 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.656 -4.126 -0.775 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.322 -6.965 1.378 1.00 0.00 H new ATOM 0 HH TYR A 39 10.355 -7.390 0.639 1.00 0.00 H new ATOM 636 N TRP A 40 4.313 -0.746 0.061 1.00 0.00 N ATOM 637 CA TRP A 40 3.160 0.031 0.492 1.00 0.00 C ATOM 638 C TRP A 40 2.200 0.287 -0.670 1.00 0.00 C ATOM 639 O TRP A 40 0.994 0.060 -0.549 1.00 0.00 O ATOM 640 CB TRP A 40 3.648 1.357 1.089 1.00 0.00 C ATOM 641 CG TRP A 40 2.583 2.202 1.722 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.219 2.204 3.036 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.767 3.184 1.078 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.222 3.123 3.248 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.928 3.737 2.061 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.662 3.647 -0.233 1.00 0.00 C ATOM 647 CZ2 TRP A 40 0.000 4.730 1.775 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.739 4.632 -0.519 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.081 5.167 0.483 1.00 0.00 C ATOM 0 H TRP A 40 5.194 -0.233 0.107 1.00 0.00 H new ATOM 0 HA TRP A 40 2.614 -0.533 1.248 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.411 1.141 1.837 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.129 1.937 0.301 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.652 1.574 3.799 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.774 3.317 4.144 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.292 3.242 -1.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.635 5.142 2.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.647 4.996 -1.532 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.791 5.940 0.229 1.00 0.00 H new ATOM 660 N LEU A 41 2.734 0.725 -1.810 1.00 0.00 N ATOM 661 CA LEU A 41 1.888 1.079 -2.939 1.00 0.00 C ATOM 662 C LEU A 41 1.404 -0.198 -3.613 1.00 0.00 C ATOM 663 O LEU A 41 0.343 -0.225 -4.233 1.00 0.00 O ATOM 664 CB LEU A 41 2.654 1.976 -3.923 1.00 0.00 C ATOM 665 CG LEU A 41 1.840 3.099 -4.579 1.00 0.00 C ATOM 666 CD1 LEU A 41 2.760 4.037 -5.343 1.00 0.00 C ATOM 667 CD2 LEU A 41 0.776 2.534 -5.510 1.00 0.00 C ATOM 0 H LEU A 41 3.735 0.841 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 41 1.023 1.644 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.496 2.424 -3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.069 1.347 -4.710 1.00 0.00 H new ATOM 0 HG LEU A 41 1.337 3.658 -3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.170 4.829 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.484 4.476 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.287 3.479 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.215 3.353 -5.961 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.253 1.947 -6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.097 1.898 -4.943 1.00 0.00 H new ATOM 679 N GLY A 42 2.182 -1.269 -3.453 1.00 0.00 N ATOM 680 CA GLY A 42 1.770 -2.566 -3.945 1.00 0.00 C ATOM 681 C GLY A 42 0.482 -3.019 -3.289 1.00 0.00 C ATOM 682 O GLY A 42 -0.431 -3.490 -3.964 1.00 0.00 O ATOM 0 H GLY A 42 3.091 -1.256 -2.990 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.634 -2.521 -5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.555 -3.297 -3.752 1.00 0.00 H new ATOM 686 N GLY A 43 0.400 -2.843 -1.972 1.00 0.00 N ATOM 687 CA GLY A 43 -0.812 -3.183 -1.252 1.00 0.00 C ATOM 688 C GLY A 43 -1.936 -2.212 -1.550 1.00 0.00 C ATOM 689 O GLY A 43 -3.092 -2.612 -1.696 1.00 0.00 O ATOM 0 H GLY A 43 1.152 -2.471 -1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.123 -4.192 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.609 -3.187 -0.181 1.00 0.00 H new ATOM 693 N TRP A 44 -1.580 -0.934 -1.652 1.00 0.00 N ATOM 694 CA TRP A 44 -2.534 0.124 -1.967 1.00 0.00 C ATOM 695 C TRP A 44 -3.229 -0.165 -3.295 1.00 0.00 C ATOM 696 O TRP A 44 -4.459 -0.182 -3.384 1.00 0.00 O ATOM 697 CB TRP A 44 -1.803 1.471 -2.036 1.00 0.00 C ATOM 698 CG TRP A 44 -2.706 2.660 -2.167 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.206 3.412 -1.147 1.00 0.00 C ATOM 700 CD2 TRP A 44 -3.209 3.241 -3.379 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.995 4.419 -1.643 1.00 0.00 N ATOM 702 CE2 TRP A 44 -4.013 4.336 -3.010 1.00 0.00 C ATOM 703 CE3 TRP A 44 -3.061 2.943 -4.737 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.664 5.132 -3.949 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.708 3.734 -5.667 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.501 4.818 -5.268 1.00 0.00 C ATOM 0 H TRP A 44 -0.624 -0.604 -1.519 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.291 0.165 -1.183 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.197 1.588 -1.138 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.118 1.456 -2.883 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.010 3.240 -0.099 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.488 5.116 -1.085 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.452 2.109 -5.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.276 5.968 -3.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.601 3.513 -6.719 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.994 5.418 -6.019 1.00 0.00 H new ATOM 717 N ARG A 45 -2.427 -0.417 -4.323 1.00 0.00 N ATOM 718 CA ARG A 45 -2.947 -0.659 -5.660 1.00 0.00 C ATOM 719 C ARG A 45 -3.702 -1.980 -5.708 1.00 0.00 C ATOM 720 O ARG A 45 -4.654 -2.126 -6.469 1.00 0.00 O ATOM 721 CB ARG A 45 -1.807 -0.677 -6.684 1.00 0.00 C ATOM 722 CG ARG A 45 -2.097 0.117 -7.956 1.00 0.00 C ATOM 723 CD ARG A 45 -3.298 -0.420 -8.724 1.00 0.00 C ATOM 724 NE ARG A 45 -3.143 -1.829 -9.094 1.00 0.00 N ATOM 725 CZ ARG A 45 -3.139 -2.275 -10.353 1.00 0.00 C ATOM 726 NH1 ARG A 45 -3.178 -1.415 -11.363 1.00 0.00 N ATOM 727 NH2 ARG A 45 -3.061 -3.577 -10.602 1.00 0.00 N ATOM 0 H ARG A 45 -1.410 -0.459 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.634 0.150 -5.909 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.907 -0.277 -6.217 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.593 -1.711 -6.955 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.275 1.160 -7.695 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.219 0.095 -8.601 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.195 -0.304 -8.116 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.444 0.175 -9.625 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.031 -2.511 -8.344 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.211 -0.412 -11.178 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.175 -1.757 -12.324 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.004 -4.241 -9.830 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.058 -3.913 -11.565 1.00 0.00 H new ATOM 741 N ASP A 46 -3.273 -2.940 -4.898 1.00 0.00 N ATOM 742 CA ASP A 46 -3.893 -4.260 -4.895 1.00 0.00 C ATOM 743 C ASP A 46 -5.312 -4.179 -4.345 1.00 0.00 C ATOM 744 O ASP A 46 -6.235 -4.763 -4.907 1.00 0.00 O ATOM 745 CB ASP A 46 -3.063 -5.254 -4.080 1.00 0.00 C ATOM 746 CG ASP A 46 -3.403 -6.694 -4.406 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.415 -7.045 -5.607 1.00 0.00 O ATOM 748 OD2 ASP A 46 -3.629 -7.487 -3.472 1.00 0.00 O ATOM 0 H ASP A 46 -2.503 -2.831 -4.238 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.935 -4.616 -5.924 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.004 -5.081 -4.271 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.228 -5.076 -3.017 1.00 0.00 H new ATOM 753 N ALA A 47 -5.481 -3.429 -3.258 1.00 0.00 N ATOM 754 CA ALA A 47 -6.805 -3.187 -2.694 1.00 0.00 C ATOM 755 C ALA A 47 -7.717 -2.577 -3.747 1.00 0.00 C ATOM 756 O ALA A 47 -8.853 -3.026 -3.959 1.00 0.00 O ATOM 757 CB ALA A 47 -6.701 -2.265 -1.485 1.00 0.00 C ATOM 0 H ALA A 47 -4.718 -2.979 -2.752 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.230 -4.137 -2.371 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.695 -2.092 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.070 -2.729 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.264 -1.314 -1.789 1.00 0.00 H new