USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 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 13 CYS SG : rot 166:sc= 0.073! USER MOD Set 1.2: A 15 ASN : amide:sc= -0.725 K(o=-17,f=-18!) USER MOD Set 1.3: A 16 CYS SG : rot -31:sc= -8.19! USER MOD Set 1.4: A 34 CYS SG : rot -133:sc= -2.12! USER MOD Set 1.5: A 37 CYS SG : rot 82:sc= -5.76! USER MOD Single : A 12 SER OG : rot 180:sc= -0.03 USER MOD Single : A 17 GLN : amide:sc= -0.427 X(o=-0.43,f=0) USER MOD Single : A 18 THR OG1 : rot -111:sc= 0.111 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -120:sc= -0.0122 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00253 USER MOD Single : A 27 ASN : amide:sc= -1.65! C(o=-1.7!,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -0.258 K(o=-0.26,f=-5.1!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -144:sc= -0.855 (180deg=-1.92!) USER MOD Single : A 42 LYS NZ :NH3+ 158:sc= -0.0804 (180deg=-0.556) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.715 2.660 3.592 1.00 2.00 N ATOM 152 CA LEU A 11 -13.485 1.973 4.068 1.00 0.45 C ATOM 153 C LEU A 11 -12.514 2.934 4.787 1.00 51.23 C ATOM 154 O LEU A 11 -12.850 4.083 5.083 1.00 12.10 O ATOM 155 CB LEU A 11 -12.755 1.210 2.908 1.00 65.34 C ATOM 156 CG LEU A 11 -13.532 0.031 2.248 1.00 2.33 C ATOM 157 CD1 LEU A 11 -12.706 -0.607 1.106 1.00 71.22 C ATOM 158 CD2 LEU A 11 -13.949 -1.023 3.298 1.00 64.50 C ATOM 0 HA LEU A 11 -13.814 1.236 4.800 1.00 0.45 H new ATOM 0 HB2 LEU A 11 -12.506 1.932 2.130 1.00 65.34 H new ATOM 0 HB3 LEU A 11 -11.813 0.822 3.296 1.00 65.34 H new ATOM 0 HG LEU A 11 -14.445 0.436 1.811 1.00 2.33 H new ATOM 0 HD11 LEU A 11 -13.271 -1.427 0.663 1.00 71.22 H new ATOM 0 HD12 LEU A 11 -12.498 0.144 0.344 1.00 71.22 H new ATOM 0 HD13 LEU A 11 -11.766 -0.988 1.506 1.00 71.22 H new ATOM 0 HD21 LEU A 11 -14.489 -1.832 2.807 1.00 64.50 H new ATOM 0 HD22 LEU A 11 -13.060 -1.423 3.785 1.00 64.50 H new ATOM 0 HD23 LEU A 11 -14.593 -0.558 4.044 1.00 64.50 H new ATOM 170 N SER A 12 -11.319 2.422 5.114 1.00 43.34 N ATOM 171 CA SER A 12 -10.196 3.219 5.622 1.00 41.14 C ATOM 172 C SER A 12 -8.904 2.586 5.098 1.00 0.23 C ATOM 173 O SER A 12 -8.814 1.355 5.036 1.00 44.40 O ATOM 174 CB SER A 12 -10.171 3.248 7.170 1.00 24.53 C ATOM 175 OG SER A 12 -11.351 3.791 7.710 1.00 4.14 O ATOM 0 H SER A 12 -11.103 1.428 5.031 1.00 43.34 H new ATOM 0 HA SER A 12 -10.300 4.249 5.280 1.00 41.14 H new ATOM 0 HB2 SER A 12 -10.033 2.235 7.549 1.00 24.53 H new ATOM 0 HB3 SER A 12 -9.316 3.834 7.507 1.00 24.53 H new ATOM 0 HG SER A 12 -11.294 3.789 8.688 1.00 4.14 H new ATOM 181 N CYS A 13 -7.930 3.432 4.710 1.00 61.31 N ATOM 182 CA CYS A 13 -6.593 2.992 4.279 1.00 33.35 C ATOM 183 C CYS A 13 -5.912 2.196 5.394 1.00 12.51 C ATOM 184 O CYS A 13 -5.807 2.692 6.523 1.00 63.42 O ATOM 185 CB CYS A 13 -5.735 4.215 3.889 1.00 33.32 C ATOM 186 SG CYS A 13 -4.028 3.813 3.371 1.00 45.32 S ATOM 0 H CYS A 13 -8.051 4.444 4.687 1.00 61.31 H new ATOM 0 HA CYS A 13 -6.698 2.345 3.408 1.00 33.35 H new ATOM 0 HB2 CYS A 13 -6.231 4.747 3.077 1.00 33.32 H new ATOM 0 HB3 CYS A 13 -5.692 4.898 4.738 1.00 33.32 H new ATOM 0 HG CYS A 13 -3.496 4.847 2.790 1.00 45.32 H new ATOM 191 N ALA A 14 -5.467 0.963 5.076 1.00 10.12 N ATOM 192 CA ALA A 14 -4.813 0.047 6.036 1.00 63.45 C ATOM 193 C ALA A 14 -3.318 0.415 6.223 1.00 75.22 C ATOM 194 O ALA A 14 -2.428 -0.444 6.136 1.00 53.11 O ATOM 195 CB ALA A 14 -5.003 -1.403 5.554 1.00 72.21 C ATOM 0 H ALA A 14 -5.552 0.571 4.138 1.00 10.12 H new ATOM 0 HA ALA A 14 -5.278 0.146 7.017 1.00 63.45 H new ATOM 0 HB1 ALA A 14 -4.524 -2.085 6.256 1.00 72.21 H new ATOM 0 HB2 ALA A 14 -6.067 -1.631 5.496 1.00 72.21 H new ATOM 0 HB3 ALA A 14 -4.552 -1.521 4.569 1.00 72.21 H new ATOM 201 N ASN A 15 -3.087 1.709 6.500 1.00 75.23 N ATOM 202 CA ASN A 15 -1.774 2.299 6.770 1.00 54.41 C ATOM 203 C ASN A 15 -1.971 3.753 7.246 1.00 33.51 C ATOM 204 O ASN A 15 -1.734 4.078 8.413 1.00 75.33 O ATOM 205 CB ASN A 15 -0.833 2.260 5.525 1.00 13.41 C ATOM 206 CG ASN A 15 0.466 3.048 5.749 1.00 71.50 C ATOM 207 OD1 ASN A 15 1.410 2.553 6.357 1.00 54.33 O ATOM 208 ND2 ASN A 15 0.529 4.279 5.248 1.00 62.41 N ATOM 0 H ASN A 15 -3.841 2.395 6.543 1.00 75.23 H new ATOM 0 HA ASN A 15 -1.289 1.706 7.545 1.00 54.41 H new ATOM 0 HB2 ASN A 15 -0.590 1.224 5.289 1.00 13.41 H new ATOM 0 HB3 ASN A 15 -1.359 2.669 4.662 1.00 13.41 H new ATOM 0 HD21 ASN A 15 1.376 4.835 5.365 1.00 62.41 H new ATOM 0 HD22 ASN A 15 -0.270 4.667 4.747 1.00 62.41 H new ATOM 215 N CYS A 16 -2.438 4.631 6.321 1.00 1.12 N ATOM 216 CA CYS A 16 -2.501 6.091 6.558 1.00 61.33 C ATOM 217 C CYS A 16 -3.869 6.540 7.100 1.00 23.01 C ATOM 218 O CYS A 16 -4.069 7.737 7.339 1.00 23.42 O ATOM 219 CB CYS A 16 -2.130 6.862 5.272 1.00 5.14 C ATOM 220 SG CYS A 16 -3.218 6.568 3.839 1.00 1.31 S ATOM 0 H CYS A 16 -2.777 4.348 5.401 1.00 1.12 H new ATOM 0 HA CYS A 16 -1.769 6.327 7.331 1.00 61.33 H new ATOM 0 HB2 CYS A 16 -2.133 7.929 5.495 1.00 5.14 H new ATOM 0 HB3 CYS A 16 -1.110 6.598 4.992 1.00 5.14 H new ATOM 0 HG CYS A 16 -3.682 5.354 3.888 1.00 1.31 H new ATOM 225 N GLN A 17 -4.812 5.572 7.258 1.00 52.01 N ATOM 226 CA GLN A 17 -6.122 5.763 7.945 1.00 20.02 C ATOM 227 C GLN A 17 -7.112 6.684 7.184 1.00 31.45 C ATOM 228 O GLN A 17 -8.246 6.870 7.644 1.00 32.30 O ATOM 229 CB GLN A 17 -5.925 6.257 9.418 1.00 50.32 C ATOM 230 CG GLN A 17 -5.173 5.260 10.340 1.00 42.32 C ATOM 231 CD GLN A 17 -5.938 3.958 10.630 1.00 11.02 C ATOM 232 OE1 GLN A 17 -5.335 2.891 10.767 1.00 3.31 O ATOM 233 NE2 GLN A 17 -7.257 4.037 10.789 1.00 73.14 N ATOM 0 H GLN A 17 -4.683 4.623 6.907 1.00 52.01 H new ATOM 0 HA GLN A 17 -6.585 4.776 7.958 1.00 20.02 H new ATOM 0 HB2 GLN A 17 -5.377 7.199 9.401 1.00 50.32 H new ATOM 0 HB3 GLN A 17 -6.903 6.465 9.851 1.00 50.32 H new ATOM 0 HG2 GLN A 17 -4.217 5.010 9.880 1.00 42.32 H new ATOM 0 HG3 GLN A 17 -4.952 5.755 11.286 1.00 42.32 H new ATOM 0 HE21 GLN A 17 -7.732 4.932 10.670 1.00 73.14 H new ATOM 0 HE22 GLN A 17 -7.793 3.203 11.030 1.00 73.14 H new ATOM 242 N THR A 18 -6.701 7.250 6.021 1.00 54.35 N ATOM 243 CA THR A 18 -7.572 8.130 5.223 1.00 25.34 C ATOM 244 C THR A 18 -8.656 7.304 4.501 1.00 11.43 C ATOM 245 O THR A 18 -8.380 6.232 3.941 1.00 14.33 O ATOM 246 CB THR A 18 -6.773 9.001 4.192 1.00 31.21 C ATOM 247 OG1 THR A 18 -7.653 9.966 3.602 1.00 21.13 O ATOM 248 CG2 THR A 18 -6.114 8.166 3.072 1.00 23.04 C ATOM 0 H THR A 18 -5.773 7.109 5.621 1.00 54.35 H new ATOM 0 HA THR A 18 -8.047 8.820 5.920 1.00 25.34 H new ATOM 0 HB THR A 18 -5.970 9.488 4.745 1.00 31.21 H new ATOM 0 HG1 THR A 18 -7.796 9.744 2.658 1.00 21.13 H new ATOM 0 HG21 THR A 18 -5.577 8.828 2.393 1.00 23.04 H new ATOM 0 HG22 THR A 18 -5.416 7.454 3.512 1.00 23.04 H new ATOM 0 HG23 THR A 18 -6.883 7.626 2.520 1.00 23.04 H new ATOM 256 N THR A 19 -9.887 7.800 4.556 1.00 42.44 N ATOM 257 CA THR A 19 -11.059 7.152 3.942 1.00 13.52 C ATOM 258 C THR A 19 -11.328 7.733 2.542 1.00 42.53 C ATOM 259 O THR A 19 -12.160 7.217 1.789 1.00 63.03 O ATOM 260 CB THR A 19 -12.304 7.345 4.865 1.00 33.33 C ATOM 261 OG1 THR A 19 -12.698 8.729 4.883 1.00 52.04 O ATOM 262 CG2 THR A 19 -11.986 6.900 6.309 1.00 35.13 C ATOM 0 H THR A 19 -10.111 8.674 5.032 1.00 42.44 H new ATOM 0 HA THR A 19 -10.859 6.086 3.831 1.00 13.52 H new ATOM 0 HB THR A 19 -13.115 6.734 4.469 1.00 33.33 H new ATOM 0 HG1 THR A 19 -13.480 8.839 5.463 1.00 52.04 H new ATOM 0 HG21 THR A 19 -12.866 7.043 6.936 1.00 35.13 H new ATOM 0 HG22 THR A 19 -11.705 5.847 6.312 1.00 35.13 H new ATOM 0 HG23 THR A 19 -11.162 7.496 6.700 1.00 35.13 H new ATOM 270 N THR A 20 -10.618 8.823 2.205 1.00 13.42 N ATOM 271 CA THR A 20 -10.769 9.533 0.933 1.00 64.22 C ATOM 272 C THR A 20 -9.492 9.358 0.072 1.00 1.52 C ATOM 273 O THR A 20 -8.373 9.669 0.514 1.00 41.45 O ATOM 274 CB THR A 20 -11.103 11.055 1.173 1.00 61.44 C ATOM 275 OG1 THR A 20 -11.088 11.784 -0.068 1.00 64.04 O ATOM 276 CG2 THR A 20 -10.141 11.731 2.176 1.00 23.31 C ATOM 0 H THR A 20 -9.916 9.237 2.819 1.00 13.42 H new ATOM 0 HA THR A 20 -11.608 9.102 0.387 1.00 64.22 H new ATOM 0 HB THR A 20 -12.103 11.080 1.606 1.00 61.44 H new ATOM 0 HG1 THR A 20 -11.299 12.726 0.103 1.00 64.04 H new ATOM 0 HG21 THR A 20 -10.421 12.777 2.300 1.00 23.31 H new ATOM 0 HG22 THR A 20 -10.202 11.222 3.138 1.00 23.31 H new ATOM 0 HG23 THR A 20 -9.120 11.671 1.798 1.00 23.31 H new ATOM 284 N THR A 21 -9.681 8.814 -1.146 1.00 33.03 N ATOM 285 CA THR A 21 -8.610 8.628 -2.149 1.00 21.52 C ATOM 286 C THR A 21 -9.232 8.399 -3.536 1.00 41.30 C ATOM 287 O THR A 21 -10.409 8.027 -3.641 1.00 72.55 O ATOM 288 CB THR A 21 -7.656 7.431 -1.785 1.00 2.45 C ATOM 289 OG1 THR A 21 -6.585 7.325 -2.743 1.00 22.31 O ATOM 290 CG2 THR A 21 -8.398 6.087 -1.704 1.00 52.34 C ATOM 0 H THR A 21 -10.592 8.487 -1.467 1.00 33.03 H new ATOM 0 HA THR A 21 -8.006 9.535 -2.157 1.00 21.52 H new ATOM 0 HB THR A 21 -7.251 7.650 -0.797 1.00 2.45 H new ATOM 0 HG1 THR A 21 -6.618 6.446 -3.175 1.00 22.31 H new ATOM 0 HG21 THR A 21 -7.692 5.296 -1.450 1.00 52.34 H new ATOM 0 HG22 THR A 21 -9.171 6.144 -0.937 1.00 52.34 H new ATOM 0 HG23 THR A 21 -8.858 5.867 -2.667 1.00 52.34 H new ATOM 298 N THR A 22 -8.433 8.616 -4.590 1.00 42.34 N ATOM 299 CA THR A 22 -8.864 8.434 -5.988 1.00 54.42 C ATOM 300 C THR A 22 -9.019 6.942 -6.339 1.00 43.53 C ATOM 301 O THR A 22 -9.981 6.550 -7.009 1.00 75.12 O ATOM 302 CB THR A 22 -7.846 9.110 -6.966 1.00 72.11 C ATOM 303 OG1 THR A 22 -6.510 8.679 -6.647 1.00 20.13 O ATOM 304 CG2 THR A 22 -7.915 10.646 -6.895 1.00 63.14 C ATOM 0 H THR A 22 -7.465 8.924 -4.499 1.00 42.34 H new ATOM 0 HA THR A 22 -9.838 8.912 -6.099 1.00 54.42 H new ATOM 0 HB THR A 22 -8.110 8.807 -7.979 1.00 72.11 H new ATOM 0 HG1 THR A 22 -5.874 9.102 -7.261 1.00 20.13 H new ATOM 0 HG21 THR A 22 -7.193 11.075 -7.589 1.00 63.14 H new ATOM 0 HG22 THR A 22 -8.918 10.978 -7.164 1.00 63.14 H new ATOM 0 HG23 THR A 22 -7.684 10.974 -5.882 1.00 63.14 H new ATOM 312 N LEU A 23 -8.077 6.124 -5.857 1.00 33.35 N ATOM 313 CA LEU A 23 -8.021 4.691 -6.178 1.00 2.00 C ATOM 314 C LEU A 23 -7.670 3.888 -4.917 1.00 11.53 C ATOM 315 O LEU A 23 -6.716 4.226 -4.204 1.00 52.42 O ATOM 316 CB LEU A 23 -6.968 4.438 -7.299 1.00 32.35 C ATOM 317 CG LEU A 23 -6.811 2.959 -7.791 1.00 53.31 C ATOM 318 CD1 LEU A 23 -8.133 2.412 -8.378 1.00 64.42 C ATOM 319 CD2 LEU A 23 -5.646 2.833 -8.805 1.00 35.51 C ATOM 0 H LEU A 23 -7.332 6.435 -5.234 1.00 33.35 H new ATOM 0 HA LEU A 23 -8.996 4.365 -6.539 1.00 2.00 H new ATOM 0 HB2 LEU A 23 -7.228 5.057 -8.157 1.00 32.35 H new ATOM 0 HB3 LEU A 23 -5.998 4.783 -6.940 1.00 32.35 H new ATOM 0 HG LEU A 23 -6.566 2.346 -6.924 1.00 53.31 H new ATOM 0 HD11 LEU A 23 -7.986 1.384 -8.709 1.00 64.42 H new ATOM 0 HD12 LEU A 23 -8.910 2.440 -7.614 1.00 64.42 H new ATOM 0 HD13 LEU A 23 -8.436 3.026 -9.226 1.00 64.42 H new ATOM 0 HD21 LEU A 23 -5.558 1.797 -9.131 1.00 35.51 H new ATOM 0 HD22 LEU A 23 -5.844 3.469 -9.668 1.00 35.51 H new ATOM 0 HD23 LEU A 23 -4.715 3.144 -8.331 1.00 35.51 H new ATOM 331 N TRP A 24 -8.462 2.838 -4.642 1.00 2.34 N ATOM 332 CA TRP A 24 -8.188 1.880 -3.565 1.00 74.25 C ATOM 333 C TRP A 24 -7.359 0.710 -4.116 1.00 53.13 C ATOM 334 O TRP A 24 -7.897 -0.207 -4.757 1.00 70.22 O ATOM 335 CB TRP A 24 -9.508 1.372 -2.923 1.00 4.31 C ATOM 336 CG TRP A 24 -10.216 2.415 -2.090 1.00 4.42 C ATOM 337 CD1 TRP A 24 -11.256 3.219 -2.466 1.00 71.34 C ATOM 338 CD2 TRP A 24 -9.908 2.771 -0.735 1.00 62.04 C ATOM 339 NE1 TRP A 24 -11.609 4.046 -1.430 1.00 23.22 N ATOM 340 CE2 TRP A 24 -10.795 3.794 -0.358 1.00 22.53 C ATOM 341 CE3 TRP A 24 -8.966 2.319 0.192 1.00 1.53 C ATOM 342 CZ2 TRP A 24 -10.769 4.367 0.909 1.00 72.14 C ATOM 343 CZ3 TRP A 24 -8.935 2.898 1.442 1.00 11.54 C ATOM 344 CH2 TRP A 24 -9.832 3.915 1.792 1.00 44.43 C ATOM 0 H TRP A 24 -9.313 2.632 -5.165 1.00 2.34 H new ATOM 0 HA TRP A 24 -7.617 2.381 -2.784 1.00 74.25 H new ATOM 0 HB2 TRP A 24 -10.179 1.033 -3.712 1.00 4.31 H new ATOM 0 HB3 TRP A 24 -9.288 0.507 -2.297 1.00 4.31 H new ATOM 0 HD1 TRP A 24 -11.730 3.205 -3.436 1.00 71.34 H new ATOM 0 HE1 TRP A 24 -12.358 4.738 -1.454 1.00 23.22 H new ATOM 0 HE3 TRP A 24 -8.275 1.530 -0.066 1.00 1.53 H new ATOM 0 HZ2 TRP A 24 -11.467 5.144 1.185 1.00 72.14 H new ATOM 0 HZ3 TRP A 24 -8.206 2.562 2.165 1.00 11.54 H new ATOM 0 HH2 TRP A 24 -9.781 4.350 2.779 1.00 44.43 H new ATOM 355 N ARG A 25 -6.040 0.782 -3.910 1.00 23.02 N ATOM 356 CA ARG A 25 -5.119 -0.322 -4.221 1.00 64.41 C ATOM 357 C ARG A 25 -5.019 -1.281 -3.024 1.00 52.41 C ATOM 358 O ARG A 25 -5.630 -1.059 -1.972 1.00 32.14 O ATOM 359 CB ARG A 25 -3.715 0.216 -4.655 1.00 34.34 C ATOM 360 CG ARG A 25 -3.644 0.600 -6.152 1.00 71.01 C ATOM 361 CD ARG A 25 -2.229 1.016 -6.630 1.00 0.04 C ATOM 362 NE ARG A 25 -2.054 0.754 -8.081 1.00 41.41 N ATOM 363 CZ ARG A 25 -1.748 1.656 -9.032 1.00 74.24 C ATOM 364 NH1 ARG A 25 -1.582 2.948 -8.745 1.00 72.53 N ATOM 365 NH2 ARG A 25 -1.619 1.244 -10.286 1.00 23.12 N ATOM 0 H ARG A 25 -5.579 1.605 -3.523 1.00 23.02 H new ATOM 0 HA ARG A 25 -5.518 -0.881 -5.068 1.00 64.41 H new ATOM 0 HB2 ARG A 25 -3.465 1.088 -4.051 1.00 34.34 H new ATOM 0 HB3 ARG A 25 -2.962 -0.543 -4.446 1.00 34.34 H new ATOM 0 HG2 ARG A 25 -3.984 -0.245 -6.750 1.00 71.01 H new ATOM 0 HG3 ARG A 25 -4.336 1.422 -6.339 1.00 71.01 H new ATOM 0 HD2 ARG A 25 -2.071 2.075 -6.427 1.00 0.04 H new ATOM 0 HD3 ARG A 25 -1.475 0.467 -6.065 1.00 0.04 H new ATOM 0 HE ARG A 25 -2.179 -0.210 -8.389 1.00 41.41 H new ATOM 0 HH11 ARG A 25 -1.687 3.275 -7.784 1.00 72.53 H new ATOM 0 HH12 ARG A 25 -1.350 3.609 -9.486 1.00 72.53 H new ATOM 0 HH21 ARG A 25 -1.751 0.259 -10.515 1.00 23.12 H new ATOM 0 HH22 ARG A 25 -1.387 1.912 -11.021 1.00 23.12 H new ATOM 379 N ARG A 26 -4.264 -2.375 -3.202 1.00 11.44 N ATOM 380 CA ARG A 26 -4.090 -3.415 -2.172 1.00 53.12 C ATOM 381 C ARG A 26 -2.608 -3.544 -1.827 1.00 44.02 C ATOM 382 O ARG A 26 -1.756 -3.529 -2.729 1.00 24.01 O ATOM 383 CB ARG A 26 -4.679 -4.769 -2.666 1.00 60.20 C ATOM 384 CG ARG A 26 -6.191 -4.711 -2.991 1.00 15.14 C ATOM 385 CD ARG A 26 -7.047 -4.299 -1.772 1.00 42.34 C ATOM 386 NE ARG A 26 -8.464 -4.076 -2.118 1.00 14.21 N ATOM 387 CZ ARG A 26 -9.405 -5.030 -2.199 1.00 2.54 C ATOM 388 NH1 ARG A 26 -9.114 -6.313 -1.971 1.00 62.41 N ATOM 389 NH2 ARG A 26 -10.651 -4.694 -2.500 1.00 45.12 N ATOM 0 H ARG A 26 -3.755 -2.566 -4.065 1.00 11.44 H new ATOM 0 HA ARG A 26 -4.632 -3.131 -1.270 1.00 53.12 H new ATOM 0 HB2 ARG A 26 -4.137 -5.087 -3.557 1.00 60.20 H new ATOM 0 HB3 ARG A 26 -4.510 -5.528 -1.902 1.00 60.20 H new ATOM 0 HG2 ARG A 26 -6.357 -4.003 -3.803 1.00 15.14 H new ATOM 0 HG3 ARG A 26 -6.520 -5.687 -3.347 1.00 15.14 H new ATOM 0 HD2 ARG A 26 -6.982 -5.075 -1.009 1.00 42.34 H new ATOM 0 HD3 ARG A 26 -6.636 -3.388 -1.336 1.00 42.34 H new ATOM 0 HE ARG A 26 -8.753 -3.117 -2.312 1.00 14.21 H new ATOM 0 HH11 ARG A 26 -8.161 -6.585 -1.730 1.00 62.41 H new ATOM 0 HH12 ARG A 26 -9.845 -7.021 -2.038 1.00 62.41 H new ATOM 0 HH21 ARG A 26 -10.889 -3.717 -2.668 1.00 45.12 H new ATOM 0 HH22 ARG A 26 -11.372 -5.413 -2.564 1.00 45.12 H new ATOM 403 N ASN A 27 -2.305 -3.651 -0.515 1.00 74.12 N ATOM 404 CA ASN A 27 -0.917 -3.739 -0.018 1.00 23.40 C ATOM 405 C ASN A 27 -0.363 -5.189 -0.131 1.00 23.33 C ATOM 406 O ASN A 27 -0.930 -6.016 -0.857 1.00 53.12 O ATOM 407 CB ASN A 27 -0.831 -3.177 1.442 1.00 71.32 C ATOM 408 CG ASN A 27 -1.614 -3.955 2.507 1.00 70.12 C ATOM 409 OD1 ASN A 27 -1.859 -5.148 2.388 1.00 43.21 O ATOM 410 ND2 ASN A 27 -1.972 -3.289 3.593 1.00 3.55 N ATOM 0 H ASN A 27 -3.009 -3.679 0.222 1.00 74.12 H new ATOM 0 HA ASN A 27 -0.279 -3.120 -0.649 1.00 23.40 H new ATOM 0 HB2 ASN A 27 0.218 -3.148 1.738 1.00 71.32 H new ATOM 0 HB3 ASN A 27 -1.189 -2.147 1.436 1.00 71.32 H new ATOM 0 HD21 ASN A 27 -2.461 -3.770 4.348 1.00 3.55 H new ATOM 0 HD22 ASN A 27 -1.759 -2.295 3.675 1.00 3.55 H new ATOM 417 N ALA A 28 0.738 -5.479 0.596 1.00 41.03 N ATOM 418 CA ALA A 28 1.436 -6.782 0.552 1.00 35.43 C ATOM 419 C ALA A 28 0.565 -7.919 1.114 1.00 41.54 C ATOM 420 O ALA A 28 0.691 -9.074 0.693 1.00 54.32 O ATOM 421 CB ALA A 28 2.773 -6.691 1.313 1.00 72.11 C ATOM 0 H ALA A 28 1.170 -4.811 1.234 1.00 41.03 H new ATOM 0 HA ALA A 28 1.636 -7.018 -0.493 1.00 35.43 H new ATOM 0 HB1 ALA A 28 3.280 -7.655 1.275 1.00 72.11 H new ATOM 0 HB2 ALA A 28 3.404 -5.931 0.851 1.00 72.11 H new ATOM 0 HB3 ALA A 28 2.583 -6.422 2.352 1.00 72.11 H new ATOM 427 N GLU A 29 -0.301 -7.582 2.083 1.00 54.10 N ATOM 428 CA GLU A 29 -1.257 -8.534 2.687 1.00 42.12 C ATOM 429 C GLU A 29 -2.552 -8.596 1.850 1.00 64.12 C ATOM 430 O GLU A 29 -3.361 -9.514 2.017 1.00 23.33 O ATOM 431 CB GLU A 29 -1.604 -8.128 4.154 1.00 55.04 C ATOM 432 CG GLU A 29 -0.415 -8.049 5.149 1.00 50.10 C ATOM 433 CD GLU A 29 0.579 -6.903 4.867 1.00 61.21 C ATOM 434 OE1 GLU A 29 0.169 -5.722 4.923 1.00 61.40 O ATOM 435 OE2 GLU A 29 1.758 -7.176 4.560 1.00 21.24 O ATOM 0 H GLU A 29 -0.361 -6.641 2.473 1.00 54.10 H new ATOM 0 HA GLU A 29 -0.785 -9.517 2.700 1.00 42.12 H new ATOM 0 HB2 GLU A 29 -2.096 -7.156 4.132 1.00 55.04 H new ATOM 0 HB3 GLU A 29 -2.329 -8.843 4.544 1.00 55.04 H new ATOM 0 HG2 GLU A 29 -0.809 -7.931 6.158 1.00 50.10 H new ATOM 0 HG3 GLU A 29 0.125 -8.996 5.126 1.00 50.10 H new ATOM 442 N GLY A 30 -2.723 -7.611 0.946 1.00 41.11 N ATOM 443 CA GLY A 30 -3.925 -7.488 0.123 1.00 65.42 C ATOM 444 C GLY A 30 -5.021 -6.682 0.808 1.00 60.13 C ATOM 445 O GLY A 30 -6.188 -6.763 0.425 1.00 50.43 O ATOM 0 H GLY A 30 -2.029 -6.884 0.772 1.00 41.11 H new ATOM 0 HA2 GLY A 30 -3.666 -7.013 -0.823 1.00 65.42 H new ATOM 0 HA3 GLY A 30 -4.303 -8.483 -0.113 1.00 65.42 H new ATOM 449 N GLU A 31 -4.635 -5.895 1.822 1.00 60.22 N ATOM 450 CA GLU A 31 -5.563 -5.048 2.596 1.00 12.12 C ATOM 451 C GLU A 31 -5.907 -3.761 1.808 1.00 65.11 C ATOM 452 O GLU A 31 -5.065 -3.275 1.033 1.00 33.31 O ATOM 453 CB GLU A 31 -4.941 -4.686 3.974 1.00 1.43 C ATOM 454 CG GLU A 31 -4.444 -5.893 4.790 1.00 41.42 C ATOM 455 CD GLU A 31 -5.524 -6.954 5.053 1.00 32.12 C ATOM 456 OE1 GLU A 31 -6.436 -6.696 5.871 1.00 34.31 O ATOM 457 OE2 GLU A 31 -5.483 -8.042 4.434 1.00 32.41 O ATOM 0 H GLU A 31 -3.666 -5.825 2.133 1.00 60.22 H new ATOM 0 HA GLU A 31 -6.483 -5.607 2.764 1.00 12.12 H new ATOM 0 HB2 GLU A 31 -4.106 -4.004 3.813 1.00 1.43 H new ATOM 0 HB3 GLU A 31 -5.683 -4.147 4.563 1.00 1.43 H new ATOM 0 HG2 GLU A 31 -3.612 -6.359 4.262 1.00 41.42 H new ATOM 0 HG3 GLU A 31 -4.056 -5.539 5.745 1.00 41.42 H new ATOM 464 N PRO A 32 -7.143 -3.190 1.992 1.00 10.14 N ATOM 465 CA PRO A 32 -7.577 -1.992 1.253 1.00 43.15 C ATOM 466 C PRO A 32 -6.825 -0.725 1.722 1.00 12.21 C ATOM 467 O PRO A 32 -7.100 -0.169 2.790 1.00 65.45 O ATOM 468 CB PRO A 32 -9.112 -1.902 1.529 1.00 61.12 C ATOM 469 CG PRO A 32 -9.476 -3.152 2.296 1.00 74.55 C ATOM 470 CD PRO A 32 -8.197 -3.651 2.933 1.00 60.23 C ATOM 0 HA PRO A 32 -7.358 -2.061 0.187 1.00 43.15 H new ATOM 0 HB2 PRO A 32 -9.352 -1.008 2.105 1.00 61.12 H new ATOM 0 HB3 PRO A 32 -9.672 -1.841 0.596 1.00 61.12 H new ATOM 0 HG2 PRO A 32 -10.229 -2.937 3.054 1.00 74.55 H new ATOM 0 HG3 PRO A 32 -9.899 -3.906 1.632 1.00 74.55 H new ATOM 0 HD2 PRO A 32 -8.056 -3.235 3.930 1.00 60.23 H new ATOM 0 HD3 PRO A 32 -8.196 -4.736 3.037 1.00 60.23 H new ATOM 478 N VAL A 33 -5.835 -0.315 0.923 1.00 53.05 N ATOM 479 CA VAL A 33 -5.047 0.907 1.152 1.00 51.42 C ATOM 480 C VAL A 33 -5.348 1.941 0.060 1.00 43.41 C ATOM 481 O VAL A 33 -5.840 1.599 -1.022 1.00 55.22 O ATOM 482 CB VAL A 33 -3.500 0.613 1.177 1.00 64.52 C ATOM 483 CG1 VAL A 33 -3.128 -0.282 2.374 1.00 31.24 C ATOM 484 CG2 VAL A 33 -3.013 -0.002 -0.161 1.00 22.32 C ATOM 0 H VAL A 33 -5.552 -0.827 0.087 1.00 53.05 H new ATOM 0 HA VAL A 33 -5.334 1.299 2.128 1.00 51.42 H new ATOM 0 HB VAL A 33 -2.986 1.566 1.299 1.00 64.52 H new ATOM 0 HG11 VAL A 33 -2.054 -0.470 2.368 1.00 31.24 H new ATOM 0 HG12 VAL A 33 -3.404 0.219 3.302 1.00 31.24 H new ATOM 0 HG13 VAL A 33 -3.662 -1.229 2.300 1.00 31.24 H new ATOM 0 HG21 VAL A 33 -1.941 -0.191 -0.106 1.00 22.32 H new ATOM 0 HG22 VAL A 33 -3.538 -0.940 -0.343 1.00 22.32 H new ATOM 0 HG23 VAL A 33 -3.217 0.692 -0.976 1.00 22.32 H new ATOM 494 N CYS A 34 -5.052 3.208 0.366 1.00 60.22 N ATOM 495 CA CYS A 34 -5.091 4.290 -0.625 1.00 22.14 C ATOM 496 C CYS A 34 -3.979 4.090 -1.672 1.00 62.44 C ATOM 497 O CYS A 34 -2.993 3.372 -1.412 1.00 23.02 O ATOM 498 CB CYS A 34 -4.926 5.652 0.075 1.00 73.50 C ATOM 499 SG CYS A 34 -3.310 5.880 0.884 1.00 52.43 S ATOM 0 H CYS A 34 -4.780 3.512 1.301 1.00 60.22 H new ATOM 0 HA CYS A 34 -6.056 4.271 -1.132 1.00 22.14 H new ATOM 0 HB2 CYS A 34 -5.068 6.445 -0.659 1.00 73.50 H new ATOM 0 HB3 CYS A 34 -5.713 5.763 0.821 1.00 73.50 H new ATOM 0 HG CYS A 34 -3.487 6.351 2.083 1.00 52.43 H new ATOM 504 N ASN A 35 -4.144 4.746 -2.834 1.00 22.35 N ATOM 505 CA ASN A 35 -3.210 4.651 -3.975 1.00 23.02 C ATOM 506 C ASN A 35 -1.754 4.972 -3.553 1.00 60.21 C ATOM 507 O ASN A 35 -0.833 4.228 -3.893 1.00 51.22 O ATOM 508 CB ASN A 35 -3.687 5.600 -5.107 1.00 62.14 C ATOM 509 CG ASN A 35 -2.821 5.539 -6.363 1.00 1.22 C ATOM 510 OD1 ASN A 35 -3.025 4.702 -7.237 1.00 4.03 O ATOM 511 ND2 ASN A 35 -1.858 6.445 -6.469 1.00 71.41 N ATOM 0 H ASN A 35 -4.936 5.363 -3.011 1.00 22.35 H new ATOM 0 HA ASN A 35 -3.210 3.625 -4.342 1.00 23.02 H new ATOM 0 HB2 ASN A 35 -4.714 5.348 -5.372 1.00 62.14 H new ATOM 0 HB3 ASN A 35 -3.696 6.623 -4.732 1.00 62.14 H new ATOM 0 HD21 ASN A 35 -1.260 6.460 -7.296 1.00 71.41 H new ATOM 0 HD22 ASN A 35 -1.715 7.127 -5.724 1.00 71.41 H new ATOM 518 N ALA A 36 -1.597 6.034 -2.735 1.00 64.22 N ATOM 519 CA ALA A 36 -0.284 6.526 -2.263 1.00 51.33 C ATOM 520 C ALA A 36 0.468 5.483 -1.402 1.00 23.13 C ATOM 521 O ALA A 36 1.692 5.354 -1.506 1.00 33.12 O ATOM 522 CB ALA A 36 -0.476 7.828 -1.469 1.00 31.11 C ATOM 0 H ALA A 36 -2.383 6.579 -2.381 1.00 64.22 H new ATOM 0 HA ALA A 36 0.331 6.712 -3.144 1.00 51.33 H new ATOM 0 HB1 ALA A 36 0.492 8.189 -1.122 1.00 31.11 H new ATOM 0 HB2 ALA A 36 -0.935 8.581 -2.110 1.00 31.11 H new ATOM 0 HB3 ALA A 36 -1.121 7.639 -0.611 1.00 31.11 H new ATOM 528 N CYS A 37 -0.277 4.738 -0.556 1.00 52.04 N ATOM 529 CA CYS A 37 0.305 3.714 0.348 1.00 65.30 C ATOM 530 C CYS A 37 0.695 2.438 -0.439 1.00 34.52 C ATOM 531 O CYS A 37 1.717 1.798 -0.143 1.00 62.23 O ATOM 532 CB CYS A 37 -0.694 3.374 1.486 1.00 64.12 C ATOM 533 SG CYS A 37 -1.142 4.779 2.537 1.00 34.34 S ATOM 0 H CYS A 37 -1.290 4.826 -0.478 1.00 52.04 H new ATOM 0 HA CYS A 37 1.213 4.123 0.792 1.00 65.30 H new ATOM 0 HB2 CYS A 37 -1.602 2.963 1.044 1.00 64.12 H new ATOM 0 HB3 CYS A 37 -0.261 2.593 2.111 1.00 64.12 H new ATOM 0 HG CYS A 37 -2.073 5.476 1.956 1.00 34.34 H new ATOM 538 N GLY A 38 -0.134 2.103 -1.449 1.00 44.21 N ATOM 539 CA GLY A 38 0.090 0.934 -2.306 1.00 55.53 C ATOM 540 C GLY A 38 1.339 1.066 -3.168 1.00 2.01 C ATOM 541 O GLY A 38 2.107 0.103 -3.308 1.00 30.31 O ATOM 0 H GLY A 38 -0.971 2.635 -1.688 1.00 44.21 H new ATOM 0 HA2 GLY A 38 0.176 0.044 -1.683 1.00 55.53 H new ATOM 0 HA3 GLY A 38 -0.777 0.790 -2.950 1.00 55.53 H new ATOM 545 N LEU A 39 1.558 2.284 -3.703 1.00 23.00 N ATOM 546 CA LEU A 39 2.720 2.596 -4.555 1.00 11.31 C ATOM 547 C LEU A 39 4.043 2.492 -3.771 1.00 62.50 C ATOM 548 O LEU A 39 5.061 2.107 -4.339 1.00 55.24 O ATOM 549 CB LEU A 39 2.581 4.014 -5.179 1.00 12.31 C ATOM 550 CG LEU A 39 1.400 4.208 -6.184 1.00 61.35 C ATOM 551 CD1 LEU A 39 1.385 5.646 -6.759 1.00 31.30 C ATOM 552 CD2 LEU A 39 1.450 3.146 -7.302 1.00 15.14 C ATOM 0 H LEU A 39 0.934 3.077 -3.556 1.00 23.00 H new ATOM 0 HA LEU A 39 2.742 1.857 -5.356 1.00 11.31 H new ATOM 0 HB2 LEU A 39 2.466 4.735 -4.370 1.00 12.31 H new ATOM 0 HB3 LEU A 39 3.512 4.256 -5.692 1.00 12.31 H new ATOM 0 HG LEU A 39 0.466 4.069 -5.640 1.00 61.35 H new ATOM 0 HD11 LEU A 39 0.553 5.751 -7.455 1.00 31.30 H new ATOM 0 HD12 LEU A 39 1.270 6.362 -5.945 1.00 31.30 H new ATOM 0 HD13 LEU A 39 2.322 5.838 -7.282 1.00 31.30 H new ATOM 0 HD21 LEU A 39 0.618 3.302 -7.989 1.00 15.14 H new ATOM 0 HD22 LEU A 39 2.391 3.234 -7.845 1.00 15.14 H new ATOM 0 HD23 LEU A 39 1.376 2.151 -6.862 1.00 15.14 H new ATOM 564 N TYR A 40 3.999 2.800 -2.462 1.00 64.13 N ATOM 565 CA TYR A 40 5.198 2.788 -1.596 1.00 64.41 C ATOM 566 C TYR A 40 5.734 1.347 -1.421 1.00 73.34 C ATOM 567 O TYR A 40 6.935 1.143 -1.248 1.00 11.44 O ATOM 568 CB TYR A 40 4.882 3.441 -0.221 1.00 71.22 C ATOM 569 CG TYR A 40 6.126 3.861 0.600 1.00 61.44 C ATOM 570 CD1 TYR A 40 6.684 5.139 0.457 1.00 32.55 C ATOM 571 CD2 TYR A 40 6.707 3.007 1.535 1.00 43.32 C ATOM 572 CE1 TYR A 40 7.771 5.534 1.210 1.00 50.33 C ATOM 573 CE2 TYR A 40 7.790 3.400 2.295 1.00 30.43 C ATOM 574 CZ TYR A 40 8.319 4.665 2.132 1.00 21.22 C ATOM 575 OH TYR A 40 9.404 5.055 2.896 1.00 1.13 O ATOM 0 H TYR A 40 3.141 3.062 -1.976 1.00 64.13 H new ATOM 0 HA TYR A 40 5.979 3.376 -2.078 1.00 64.41 H new ATOM 0 HB2 TYR A 40 4.260 4.320 -0.387 1.00 71.22 H new ATOM 0 HB3 TYR A 40 4.293 2.741 0.371 1.00 71.22 H new ATOM 0 HD1 TYR A 40 6.255 5.828 -0.256 1.00 32.55 H new ATOM 0 HD2 TYR A 40 6.301 2.015 1.668 1.00 43.32 H new ATOM 0 HE1 TYR A 40 8.192 6.520 1.078 1.00 50.33 H new ATOM 0 HE2 TYR A 40 8.222 2.720 3.015 1.00 30.43 H new ATOM 0 HH TYR A 40 9.663 4.323 3.494 1.00 1.13 H new ATOM 585 N MET A 41 4.820 0.354 -1.481 1.00 0.45 N ATOM 586 CA MET A 41 5.183 -1.080 -1.429 1.00 63.33 C ATOM 587 C MET A 41 5.738 -1.568 -2.777 1.00 45.42 C ATOM 588 O MET A 41 6.598 -2.457 -2.814 1.00 34.00 O ATOM 589 CB MET A 41 3.971 -1.950 -1.011 1.00 31.11 C ATOM 590 CG MET A 41 3.567 -1.794 0.456 1.00 74.12 C ATOM 591 SD MET A 41 2.462 -3.101 0.984 1.00 33.31 S ATOM 592 CE MET A 41 2.597 -3.007 2.764 1.00 3.02 C ATOM 0 H MET A 41 3.817 0.521 -1.566 1.00 0.45 H new ATOM 0 HA MET A 41 5.964 -1.185 -0.676 1.00 63.33 H new ATOM 0 HB2 MET A 41 3.119 -1.694 -1.641 1.00 31.11 H new ATOM 0 HB3 MET A 41 4.206 -2.997 -1.203 1.00 31.11 H new ATOM 0 HG2 MET A 41 4.460 -1.798 1.081 1.00 74.12 H new ATOM 0 HG3 MET A 41 3.082 -0.828 0.599 1.00 74.12 H new ATOM 0 HE1 MET A 41 2.545 -4.011 3.186 1.00 3.02 H new ATOM 0 HE2 MET A 41 3.549 -2.549 3.033 1.00 3.02 H new ATOM 0 HE3 MET A 41 1.780 -2.404 3.160 1.00 3.02 H new ATOM 602 N LYS A 42 5.225 -0.994 -3.878 1.00 14.22 N ATOM 603 CA LYS A 42 5.743 -1.260 -5.238 1.00 52.25 C ATOM 604 C LYS A 42 7.188 -0.737 -5.362 1.00 24.22 C ATOM 605 O LYS A 42 8.038 -1.373 -5.982 1.00 0.43 O ATOM 606 CB LYS A 42 4.806 -0.621 -6.322 1.00 52.33 C ATOM 607 CG LYS A 42 3.654 -1.536 -6.810 1.00 52.32 C ATOM 608 CD LYS A 42 2.708 -2.006 -5.681 1.00 44.31 C ATOM 609 CE LYS A 42 1.809 -3.173 -6.122 1.00 4.21 C ATOM 610 NZ LYS A 42 2.615 -4.360 -6.540 1.00 12.54 N ATOM 0 H LYS A 42 4.445 -0.337 -3.855 1.00 14.22 H new ATOM 0 HA LYS A 42 5.755 -2.336 -5.410 1.00 52.25 H new ATOM 0 HB2 LYS A 42 4.376 0.294 -5.916 1.00 52.33 H new ATOM 0 HB3 LYS A 42 5.412 -0.334 -7.182 1.00 52.33 H new ATOM 0 HG2 LYS A 42 3.071 -1.002 -7.560 1.00 52.32 H new ATOM 0 HG3 LYS A 42 4.081 -2.411 -7.301 1.00 52.32 H new ATOM 0 HD2 LYS A 42 3.299 -2.312 -4.818 1.00 44.31 H new ATOM 0 HD3 LYS A 42 2.085 -1.171 -5.361 1.00 44.31 H new ATOM 0 HE2 LYS A 42 1.146 -3.452 -5.303 1.00 4.21 H new ATOM 0 HE3 LYS A 42 1.176 -2.853 -6.949 1.00 4.21 H new ATOM 0 HZ1 LYS A 42 2.031 -5.218 -6.472 1.00 12.54 H new ATOM 0 HZ2 LYS A 42 2.933 -4.235 -7.522 1.00 12.54 H new ATOM 0 HZ3 LYS A 42 3.443 -4.454 -5.917 1.00 12.54 H new ATOM 624 N LEU A 43 7.442 0.412 -4.718 1.00 65.34 N ATOM 625 CA LEU A 43 8.763 1.045 -4.672 1.00 54.15 C ATOM 626 C LEU A 43 9.711 0.290 -3.723 1.00 24.13 C ATOM 627 O LEU A 43 10.882 0.092 -4.047 1.00 12.00 O ATOM 628 CB LEU A 43 8.609 2.528 -4.221 1.00 11.42 C ATOM 629 CG LEU A 43 7.839 3.457 -5.208 1.00 41.22 C ATOM 630 CD1 LEU A 43 7.620 4.859 -4.603 1.00 45.53 C ATOM 631 CD2 LEU A 43 8.562 3.531 -6.569 1.00 33.23 C ATOM 0 H LEU A 43 6.726 0.931 -4.210 1.00 65.34 H new ATOM 0 HA LEU A 43 9.201 1.011 -5.669 1.00 54.15 H new ATOM 0 HB2 LEU A 43 8.096 2.545 -3.259 1.00 11.42 H new ATOM 0 HB3 LEU A 43 9.603 2.945 -4.059 1.00 11.42 H new ATOM 0 HG LEU A 43 6.854 3.024 -5.380 1.00 41.22 H new ATOM 0 HD11 LEU A 43 7.081 5.483 -5.316 1.00 45.53 H new ATOM 0 HD12 LEU A 43 7.039 4.772 -3.685 1.00 45.53 H new ATOM 0 HD13 LEU A 43 8.585 5.314 -4.381 1.00 45.53 H new ATOM 0 HD21 LEU A 43 8.006 4.185 -7.241 1.00 33.23 H new ATOM 0 HD22 LEU A 43 9.567 3.928 -6.426 1.00 33.23 H new ATOM 0 HD23 LEU A 43 8.624 2.533 -7.003 1.00 33.23 H new ATOM 643 N HIS A 44 9.195 -0.136 -2.547 1.00 72.31 N ATOM 644 CA HIS A 44 10.034 -0.681 -1.448 1.00 24.21 C ATOM 645 C HIS A 44 9.566 -2.088 -1.013 1.00 63.14 C ATOM 646 O HIS A 44 10.242 -3.085 -1.292 1.00 22.02 O ATOM 647 CB HIS A 44 10.041 0.316 -0.250 1.00 35.14 C ATOM 648 CG HIS A 44 10.464 1.713 -0.647 1.00 53.23 C ATOM 649 ND1 HIS A 44 11.700 1.990 -1.191 1.00 13.50 N ATOM 650 CD2 HIS A 44 9.776 2.879 -0.686 1.00 44.02 C ATOM 651 CE1 HIS A 44 11.744 3.256 -1.549 1.00 25.43 C ATOM 652 NE2 HIS A 44 10.595 3.816 -1.251 1.00 12.41 N ATOM 0 H HIS A 44 8.198 -0.114 -2.332 1.00 72.31 H new ATOM 0 HA HIS A 44 11.054 -0.794 -1.815 1.00 24.21 H new ATOM 0 HB2 HIS A 44 9.044 0.355 0.189 1.00 35.14 H new ATOM 0 HB3 HIS A 44 10.715 -0.056 0.522 1.00 35.14 H new ATOM 0 HD2 HIS A 44 8.767 3.039 -0.336 1.00 44.02 H new ATOM 0 HE1 HIS A 44 12.585 3.751 -2.011 1.00 25.43 H new ATOM 0 HE2 HIS A 44 10.352 4.793 -1.415 1.00 12.41 H new ATOM 661 N GLY A 45 8.408 -2.164 -0.337 1.00 4.35 N ATOM 662 CA GLY A 45 7.891 -3.434 0.197 1.00 32.10 C ATOM 663 C GLY A 45 7.077 -3.206 1.455 1.00 24.02 C ATOM 664 O GLY A 45 6.049 -3.856 1.679 1.00 11.11 O ATOM 0 H GLY A 45 7.811 -1.359 -0.147 1.00 4.35 H new ATOM 0 HA2 GLY A 45 7.273 -3.924 -0.556 1.00 32.10 H new ATOM 0 HA3 GLY A 45 8.722 -4.106 0.414 1.00 32.10 H new ATOM 668 N VAL A 46 7.572 -2.280 2.291 1.00 3.13 N ATOM 669 CA VAL A 46 6.852 -1.777 3.477 1.00 64.41 C ATOM 670 C VAL A 46 5.900 -0.617 3.062 1.00 11.22 C ATOM 671 O VAL A 46 6.081 -0.042 1.981 1.00 71.14 O ATOM 672 CB VAL A 46 7.870 -1.280 4.578 1.00 60.15 C ATOM 673 CG1 VAL A 46 8.789 -2.431 5.059 1.00 10.50 C ATOM 674 CG2 VAL A 46 8.699 -0.071 4.076 1.00 64.14 C ATOM 0 H VAL A 46 8.490 -1.854 2.164 1.00 3.13 H new ATOM 0 HA VAL A 46 6.262 -2.591 3.899 1.00 64.41 H new ATOM 0 HB VAL A 46 7.286 -0.945 5.436 1.00 60.15 H new ATOM 0 HG11 VAL A 46 9.477 -2.055 5.816 1.00 10.50 H new ATOM 0 HG12 VAL A 46 8.180 -3.228 5.486 1.00 10.50 H new ATOM 0 HG13 VAL A 46 9.357 -2.821 4.214 1.00 10.50 H new ATOM 0 HG21 VAL A 46 9.390 0.246 4.857 1.00 64.14 H new ATOM 0 HG22 VAL A 46 9.263 -0.360 3.189 1.00 64.14 H new ATOM 0 HG23 VAL A 46 8.029 0.752 3.828 1.00 64.14 H new ATOM 684 N PRO A 47 4.852 -0.273 3.892 1.00 43.12 N ATOM 685 CA PRO A 47 3.953 0.869 3.606 1.00 40.23 C ATOM 686 C PRO A 47 4.523 2.205 4.151 1.00 73.14 C ATOM 687 O PRO A 47 5.646 2.236 4.672 1.00 71.01 O ATOM 688 CB PRO A 47 2.663 0.438 4.328 1.00 74.13 C ATOM 689 CG PRO A 47 3.151 -0.271 5.560 1.00 35.22 C ATOM 690 CD PRO A 47 4.441 -0.970 5.153 1.00 31.23 C ATOM 0 HA PRO A 47 3.810 1.068 2.544 1.00 40.23 H new ATOM 0 HB2 PRO A 47 2.043 1.297 4.582 1.00 74.13 H new ATOM 0 HB3 PRO A 47 2.057 -0.219 3.704 1.00 74.13 H new ATOM 0 HG2 PRO A 47 3.328 0.434 6.373 1.00 35.22 H new ATOM 0 HG3 PRO A 47 2.413 -0.989 5.916 1.00 35.22 H new ATOM 0 HD2 PRO A 47 5.204 -0.879 5.926 1.00 31.23 H new ATOM 0 HD3 PRO A 47 4.282 -2.035 4.986 1.00 31.23 H new ATOM 698 N ARG A 48 3.742 3.297 4.018 1.00 22.12 N ATOM 699 CA ARG A 48 4.169 4.663 4.409 1.00 41.45 C ATOM 700 C ARG A 48 4.150 4.835 5.958 1.00 33.04 C ATOM 701 O ARG A 48 3.075 4.931 6.553 1.00 62.32 O ATOM 702 CB ARG A 48 3.283 5.724 3.684 1.00 42.31 C ATOM 703 CG ARG A 48 3.667 5.937 2.211 1.00 34.21 C ATOM 704 CD ARG A 48 2.698 6.847 1.436 1.00 20.32 C ATOM 705 NE ARG A 48 2.747 8.245 1.905 1.00 11.20 N ATOM 706 CZ ARG A 48 2.595 9.339 1.129 1.00 1.31 C ATOM 707 NH1 ARG A 48 2.378 9.234 -0.185 1.00 60.44 N ATOM 708 NH2 ARG A 48 2.680 10.545 1.674 1.00 3.54 N ATOM 0 H ARG A 48 2.797 3.260 3.637 1.00 22.12 H new ATOM 0 HA ARG A 48 5.201 4.818 4.093 1.00 41.45 H new ATOM 0 HB2 ARG A 48 2.240 5.413 3.738 1.00 42.31 H new ATOM 0 HB3 ARG A 48 3.361 6.674 4.213 1.00 42.31 H new ATOM 0 HG2 ARG A 48 4.668 6.367 2.166 1.00 34.21 H new ATOM 0 HG3 ARG A 48 3.714 4.968 1.715 1.00 34.21 H new ATOM 0 HD2 ARG A 48 2.942 6.813 0.374 1.00 20.32 H new ATOM 0 HD3 ARG A 48 1.682 6.466 1.542 1.00 20.32 H new ATOM 0 HE ARG A 48 2.910 8.398 2.900 1.00 11.20 H new ATOM 0 HH11 ARG A 48 2.324 8.313 -0.621 1.00 60.44 H new ATOM 0 HH12 ARG A 48 2.266 10.074 -0.752 1.00 60.44 H new ATOM 0 HH21 ARG A 48 2.859 10.641 2.673 1.00 3.54 H new ATOM 0 HH22 ARG A 48 2.566 11.376 1.094 1.00 3.54 H new ATOM 722 N PRO A 49 5.364 4.878 6.616 1.00 10.22 N ATOM 723 CA PRO A 49 5.508 4.868 8.105 1.00 21.35 C ATOM 724 C PRO A 49 4.826 6.065 8.813 1.00 74.23 C ATOM 725 O PRO A 49 5.149 7.221 8.523 1.00 25.53 O ATOM 726 CB PRO A 49 7.057 4.918 8.325 1.00 22.44 C ATOM 727 CG PRO A 49 7.666 4.495 7.019 1.00 63.45 C ATOM 728 CD PRO A 49 6.697 4.944 5.946 1.00 21.20 C ATOM 0 HA PRO A 49 5.020 3.993 8.534 1.00 21.35 H new ATOM 0 HB2 PRO A 49 7.381 5.921 8.602 1.00 22.44 H new ATOM 0 HB3 PRO A 49 7.360 4.251 9.132 1.00 22.44 H new ATOM 0 HG2 PRO A 49 8.645 4.953 6.878 1.00 63.45 H new ATOM 0 HG3 PRO A 49 7.812 3.415 6.987 1.00 63.45 H new ATOM 0 HD2 PRO A 49 6.922 5.954 5.602 1.00 21.20 H new ATOM 0 HD3 PRO A 49 6.738 4.293 5.073 1.00 21.20 H new ATOM 736 N LEU A 50 3.876 5.779 9.730 1.00 44.33 N ATOM 737 CA LEU A 50 3.263 6.804 10.608 1.00 73.00 C ATOM 738 C LEU A 50 3.665 6.543 12.071 1.00 21.03 C ATOM 739 O LEU A 50 4.486 7.264 12.646 1.00 3.32 O ATOM 740 CB LEU A 50 1.706 6.804 10.504 1.00 71.40 C ATOM 741 CG LEU A 50 1.068 7.063 9.110 1.00 32.54 C ATOM 742 CD1 LEU A 50 -0.461 7.192 9.253 1.00 63.22 C ATOM 743 CD2 LEU A 50 1.670 8.301 8.408 1.00 14.34 C ATOM 0 H LEU A 50 3.513 4.838 9.883 1.00 44.33 H new ATOM 0 HA LEU A 50 3.628 7.777 10.279 1.00 73.00 H new ATOM 0 HB2 LEU A 50 1.347 5.839 10.861 1.00 71.40 H new ATOM 0 HB3 LEU A 50 1.325 7.560 11.191 1.00 71.40 H new ATOM 0 HG LEU A 50 1.297 6.208 8.473 1.00 32.54 H new ATOM 0 HD11 LEU A 50 -0.904 7.373 8.274 1.00 63.22 H new ATOM 0 HD12 LEU A 50 -0.867 6.270 9.670 1.00 63.22 H new ATOM 0 HD13 LEU A 50 -0.695 8.024 9.917 1.00 63.22 H new ATOM 0 HD21 LEU A 50 1.191 8.438 7.439 1.00 14.34 H new ATOM 0 HD22 LEU A 50 1.504 9.185 9.024 1.00 14.34 H new ATOM 0 HD23 LEU A 50 2.741 8.154 8.266 1.00 14.34 H new