USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 28 TYR OH : rot 120:sc= -4.82! USER MOD Set 1.2: A 52 HIS : no HD1:sc= -9.92! C(o=-15!,f=-9.2!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -110:sc= -2.77! (180deg=-3.11!) USER MOD Set 2.2: A 33 ASN : amide:sc= -1.84 K(o=-4.6,f=-11!) USER MOD Single : A 9 ASN : amide:sc= -10.8! C(o=-11!,f=-7.9!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0659 USER MOD Single : A 30 ASN : amide:sc= -0.138 K(o=-0.14,f=-2!) USER MOD Single : A 34 LYS NZ :NH3+ 166:sc= -0.0214 (180deg=-0.333) USER MOD Single : A 36 LYS NZ :NH3+ -162:sc=-0.000834 (180deg=-0.288) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0387 USER MOD Single : A 42 ASN : amide:sc= -1.51! C(o=-1.5!,f=-2.5!) USER MOD Single : A 45 LYS NZ :NH3+ -118:sc= -4.96! (180deg=-8.28!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.646 9.751 4.443 1.00 0.00 N ATOM 150 CA ASN A 9 -0.392 9.800 5.514 1.00 0.00 C ATOM 151 C ASN A 9 -1.031 8.417 5.691 1.00 0.00 C ATOM 152 O ASN A 9 -0.484 7.554 6.349 1.00 0.00 O ATOM 153 CB ASN A 9 -1.471 10.824 5.133 1.00 0.00 C ATOM 154 CG ASN A 9 -1.701 10.806 3.615 1.00 0.00 C ATOM 155 OD1 ASN A 9 -2.141 11.785 3.046 1.00 0.00 O ATOM 156 ND2 ASN A 9 -1.423 9.724 2.931 1.00 0.00 N ATOM 0 HA ASN A 9 0.076 10.096 6.453 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.401 10.594 5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.166 11.821 5.451 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.576 9.705 1.923 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.053 8.901 3.407 1.00 0.00 H new ATOM 163 N ALA A 10 -2.186 8.195 5.115 1.00 0.00 N ATOM 164 CA ALA A 10 -2.849 6.869 5.259 1.00 0.00 C ATOM 165 C ALA A 10 -1.899 5.766 4.789 1.00 0.00 C ATOM 166 O ALA A 10 -2.093 4.606 5.081 1.00 0.00 O ATOM 167 CB ALA A 10 -4.120 6.838 4.408 1.00 0.00 C ATOM 0 H ALA A 10 -2.696 8.876 4.552 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.106 6.707 6.306 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.605 5.868 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.800 7.622 4.741 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.862 7.003 3.362 1.00 0.00 H new ATOM 173 N LYS A 11 -0.877 6.117 4.058 1.00 0.00 N ATOM 174 CA LYS A 11 0.080 5.090 3.565 1.00 0.00 C ATOM 175 C LYS A 11 0.361 4.057 4.662 1.00 0.00 C ATOM 176 O LYS A 11 0.547 2.888 4.389 1.00 0.00 O ATOM 177 CB LYS A 11 1.386 5.773 3.171 1.00 0.00 C ATOM 178 CG LYS A 11 2.133 4.890 2.176 1.00 0.00 C ATOM 179 CD LYS A 11 3.638 5.001 2.422 1.00 0.00 C ATOM 180 CE LYS A 11 4.381 4.832 1.098 1.00 0.00 C ATOM 181 NZ LYS A 11 5.142 6.076 0.796 1.00 0.00 N ATOM 0 H LYS A 11 -0.664 7.075 3.781 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.353 4.583 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.181 6.748 2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.001 5.947 4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.812 3.854 2.282 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.897 5.194 1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.875 5.969 2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.959 4.239 3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.061 3.982 1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.674 4.621 0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.703 6.564 -0.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.130 6.701 1.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.125 5.833 0.560 1.00 0.00 H new ATOM 195 N GLU A 12 0.404 4.476 5.897 1.00 0.00 N ATOM 196 CA GLU A 12 0.685 3.512 7.001 1.00 0.00 C ATOM 197 C GLU A 12 -0.617 2.884 7.491 1.00 0.00 C ATOM 198 O GLU A 12 -0.648 1.746 7.911 1.00 0.00 O ATOM 199 CB GLU A 12 1.361 4.243 8.158 1.00 0.00 C ATOM 200 CG GLU A 12 2.746 3.644 8.382 1.00 0.00 C ATOM 201 CD GLU A 12 3.772 4.765 8.555 1.00 0.00 C ATOM 202 OE1 GLU A 12 4.311 5.207 7.553 1.00 0.00 O ATOM 203 OE2 GLU A 12 4.001 5.162 9.685 1.00 0.00 O ATOM 0 H GLU A 12 0.257 5.442 6.190 1.00 0.00 H new ATOM 0 HA GLU A 12 1.343 2.727 6.628 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.442 5.307 7.935 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.761 4.152 9.063 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.738 3.006 9.266 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.021 3.014 7.536 1.00 0.00 H new ATOM 210 N ASP A 13 -1.690 3.614 7.449 1.00 0.00 N ATOM 211 CA ASP A 13 -2.991 3.053 7.915 1.00 0.00 C ATOM 212 C ASP A 13 -3.368 1.848 7.043 1.00 0.00 C ATOM 213 O ASP A 13 -3.590 0.759 7.535 1.00 0.00 O ATOM 214 CB ASP A 13 -4.079 4.124 7.809 1.00 0.00 C ATOM 215 CG ASP A 13 -4.435 4.631 9.207 1.00 0.00 C ATOM 216 OD1 ASP A 13 -4.733 3.808 10.057 1.00 0.00 O ATOM 217 OD2 ASP A 13 -4.405 5.835 9.405 1.00 0.00 O ATOM 0 H ASP A 13 -1.727 4.576 7.113 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.899 2.735 8.954 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.731 4.950 7.189 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.964 3.712 7.324 1.00 0.00 H new ATOM 222 N ALA A 14 -3.445 2.038 5.754 1.00 0.00 N ATOM 223 CA ALA A 14 -3.811 0.915 4.843 1.00 0.00 C ATOM 224 C ALA A 14 -2.755 -0.194 4.921 1.00 0.00 C ATOM 225 O ALA A 14 -3.063 -1.338 5.192 1.00 0.00 O ATOM 226 CB ALA A 14 -3.889 1.436 3.408 1.00 0.00 C ATOM 0 H ALA A 14 -3.269 2.929 5.289 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.777 0.510 5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.156 0.619 2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.645 2.218 3.346 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.921 1.843 3.116 1.00 0.00 H new ATOM 232 N ILE A 15 -1.515 0.132 4.680 1.00 0.00 N ATOM 233 CA ILE A 15 -0.447 -0.908 4.738 1.00 0.00 C ATOM 234 C ILE A 15 -0.511 -1.629 6.082 1.00 0.00 C ATOM 235 O ILE A 15 -0.182 -2.793 6.191 1.00 0.00 O ATOM 236 CB ILE A 15 0.919 -0.239 4.600 1.00 0.00 C ATOM 237 CG1 ILE A 15 1.097 0.267 3.169 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.023 -1.248 4.925 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.391 1.076 3.079 1.00 0.00 C ATOM 0 H ILE A 15 -1.195 1.072 4.446 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.594 -1.623 3.928 1.00 0.00 H new ATOM 0 HB ILE A 15 0.981 0.600 5.294 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.130 -0.573 2.475 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.247 0.885 2.881 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.996 -0.767 4.825 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.898 -1.607 5.947 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.962 -2.089 4.235 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.523 1.439 2.060 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.339 1.923 3.762 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.236 0.443 3.350 1.00 0.00 H new ATOM 251 N ALA A 16 -0.930 -0.944 7.105 1.00 0.00 N ATOM 252 CA ALA A 16 -1.016 -1.586 8.447 1.00 0.00 C ATOM 253 C ALA A 16 -2.089 -2.668 8.404 1.00 0.00 C ATOM 254 O ALA A 16 -1.947 -3.730 8.975 1.00 0.00 O ATOM 255 CB ALA A 16 -1.389 -0.532 9.494 1.00 0.00 C ATOM 0 H ALA A 16 -1.218 0.034 7.072 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.055 -2.028 8.712 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.452 -1.001 10.476 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.628 0.248 9.513 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.353 -0.092 9.240 1.00 0.00 H new ATOM 261 N GLU A 17 -3.162 -2.401 7.718 1.00 0.00 N ATOM 262 CA GLU A 17 -4.255 -3.400 7.615 1.00 0.00 C ATOM 263 C GLU A 17 -3.923 -4.395 6.492 1.00 0.00 C ATOM 264 O GLU A 17 -4.688 -5.290 6.192 1.00 0.00 O ATOM 265 CB GLU A 17 -5.570 -2.649 7.333 1.00 0.00 C ATOM 266 CG GLU A 17 -5.949 -2.723 5.847 1.00 0.00 C ATOM 267 CD GLU A 17 -7.342 -2.123 5.645 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.862 -1.553 6.590 1.00 0.00 O ATOM 269 OE2 GLU A 17 -7.865 -2.244 4.550 1.00 0.00 O ATOM 0 H GLU A 17 -3.329 -1.526 7.221 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.363 -3.963 8.542 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.371 -3.076 7.936 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.467 -1.606 7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.218 -2.182 5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.935 -3.759 5.508 1.00 0.00 H new ATOM 276 N LEU A 18 -2.785 -4.239 5.871 1.00 0.00 N ATOM 277 CA LEU A 18 -2.396 -5.162 4.770 1.00 0.00 C ATOM 278 C LEU A 18 -1.460 -6.239 5.318 1.00 0.00 C ATOM 279 O LEU A 18 -1.694 -7.421 5.157 1.00 0.00 O ATOM 280 CB LEU A 18 -1.675 -4.363 3.682 1.00 0.00 C ATOM 281 CG LEU A 18 -1.663 -5.155 2.376 1.00 0.00 C ATOM 282 CD1 LEU A 18 -0.919 -6.475 2.578 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.103 -5.445 1.944 1.00 0.00 C ATOM 0 H LEU A 18 -2.106 -3.508 6.081 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.284 -5.635 4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.173 -3.405 3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.654 -4.146 3.995 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.159 -4.571 1.606 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.913 -7.036 1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.107 -6.271 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.419 -7.060 3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.096 -6.010 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.605 -6.026 2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.634 -4.505 1.795 1.00 0.00 H new ATOM 295 N LYS A 19 -0.401 -5.840 5.964 1.00 0.00 N ATOM 296 CA LYS A 19 0.554 -6.837 6.521 1.00 0.00 C ATOM 297 C LYS A 19 -0.195 -7.784 7.462 1.00 0.00 C ATOM 298 O LYS A 19 0.269 -8.863 7.774 1.00 0.00 O ATOM 299 CB LYS A 19 1.658 -6.107 7.291 1.00 0.00 C ATOM 300 CG LYS A 19 2.601 -7.129 7.931 1.00 0.00 C ATOM 301 CD LYS A 19 3.573 -6.411 8.872 1.00 0.00 C ATOM 302 CE LYS A 19 4.269 -5.277 8.118 1.00 0.00 C ATOM 303 NZ LYS A 19 5.744 -5.389 8.303 1.00 0.00 N ATOM 0 H LYS A 19 -0.155 -4.864 6.131 1.00 0.00 H new ATOM 0 HA LYS A 19 1.001 -7.413 5.710 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.215 -5.455 6.618 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.219 -5.471 8.060 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.027 -7.873 8.483 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.154 -7.663 7.158 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.036 -6.013 9.733 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.312 -7.115 9.255 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.020 -5.324 7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.918 -4.313 8.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.218 -4.618 7.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.973 -5.324 9.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.072 -6.304 7.932 1.00 0.00 H new ATOM 317 N LYS A 20 -1.357 -7.390 7.909 1.00 0.00 N ATOM 318 CA LYS A 20 -2.142 -8.265 8.824 1.00 0.00 C ATOM 319 C LYS A 20 -3.162 -9.063 8.008 1.00 0.00 C ATOM 320 O LYS A 20 -3.579 -10.136 8.396 1.00 0.00 O ATOM 321 CB LYS A 20 -2.873 -7.400 9.851 1.00 0.00 C ATOM 322 CG LYS A 20 -2.726 -8.022 11.241 1.00 0.00 C ATOM 323 CD LYS A 20 -3.417 -7.128 12.273 1.00 0.00 C ATOM 324 CE LYS A 20 -2.588 -5.859 12.484 1.00 0.00 C ATOM 325 NZ LYS A 20 -2.554 -5.521 13.936 1.00 0.00 N ATOM 0 H LYS A 20 -1.796 -6.499 7.679 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.471 -8.951 9.341 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.464 -6.390 9.848 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.928 -7.318 9.588 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.167 -9.019 11.254 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.671 -8.136 11.491 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.419 -6.868 11.932 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.530 -7.663 13.216 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.575 -6.008 12.111 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.018 -5.033 11.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.991 -4.659 14.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.523 -5.362 14.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.125 -6.307 14.465 1.00 0.00 H new ATOM 339 N ALA A 21 -3.568 -8.546 6.879 1.00 0.00 N ATOM 340 CA ALA A 21 -4.560 -9.273 6.037 1.00 0.00 C ATOM 341 C ALA A 21 -4.017 -10.659 5.688 1.00 0.00 C ATOM 342 O ALA A 21 -4.689 -11.656 5.853 1.00 0.00 O ATOM 343 CB ALA A 21 -4.810 -8.491 4.748 1.00 0.00 C ATOM 0 H ALA A 21 -3.255 -7.651 6.504 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.494 -9.374 6.589 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.536 -9.024 4.134 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.198 -7.502 4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.875 -8.388 4.198 1.00 0.00 H new ATOM 349 N GLY A 22 -2.804 -10.730 5.210 1.00 0.00 N ATOM 350 CA GLY A 22 -2.228 -12.057 4.855 1.00 0.00 C ATOM 351 C GLY A 22 -1.446 -11.958 3.542 1.00 0.00 C ATOM 352 O GLY A 22 -0.838 -12.915 3.104 1.00 0.00 O ATOM 0 H GLY A 22 -2.191 -9.931 5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.571 -12.402 5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.025 -12.794 4.758 1.00 0.00 H new ATOM 356 N ILE A 23 -1.448 -10.817 2.906 1.00 0.00 N ATOM 357 CA ILE A 23 -0.692 -10.690 1.626 1.00 0.00 C ATOM 358 C ILE A 23 0.646 -10.000 1.888 1.00 0.00 C ATOM 359 O ILE A 23 0.769 -9.177 2.773 1.00 0.00 O ATOM 360 CB ILE A 23 -1.483 -9.870 0.596 1.00 0.00 C ATOM 361 CG1 ILE A 23 -2.709 -9.221 1.244 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.946 -10.793 -0.531 1.00 0.00 C ATOM 363 CD1 ILE A 23 -3.419 -8.335 0.217 1.00 0.00 C ATOM 0 H ILE A 23 -1.935 -9.975 3.213 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.530 -11.691 1.227 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.836 -9.085 0.204 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.390 -9.989 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.406 -8.626 2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.508 -10.217 -1.266 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.078 -11.244 -1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.582 -11.577 -0.121 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.292 -7.872 0.677 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.736 -7.558 -0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.735 -8.943 -0.631 1.00 0.00 H new ATOM 375 N THR A 24 1.647 -10.327 1.120 1.00 0.00 N ATOM 376 CA THR A 24 2.979 -9.691 1.314 1.00 0.00 C ATOM 377 C THR A 24 3.527 -9.245 -0.043 1.00 0.00 C ATOM 378 O THR A 24 4.681 -8.891 -0.173 1.00 0.00 O ATOM 379 CB THR A 24 3.941 -10.698 1.945 1.00 0.00 C ATOM 380 OG1 THR A 24 3.554 -12.015 1.576 1.00 0.00 O ATOM 381 CG2 THR A 24 3.902 -10.560 3.469 1.00 0.00 C ATOM 0 H THR A 24 1.600 -11.010 0.364 1.00 0.00 H new ATOM 0 HA THR A 24 2.878 -8.827 1.971 1.00 0.00 H new ATOM 0 HB THR A 24 4.954 -10.504 1.592 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.171 -12.662 1.978 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.588 -11.279 3.917 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.199 -9.550 3.751 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.890 -10.753 3.826 1.00 0.00 H new ATOM 389 N SER A 25 2.705 -9.261 -1.058 1.00 0.00 N ATOM 390 CA SER A 25 3.179 -8.839 -2.405 1.00 0.00 C ATOM 391 C SER A 25 3.609 -7.372 -2.357 1.00 0.00 C ATOM 392 O SER A 25 2.976 -6.551 -1.722 1.00 0.00 O ATOM 393 CB SER A 25 2.047 -9.006 -3.420 1.00 0.00 C ATOM 394 OG SER A 25 1.221 -10.095 -3.026 1.00 0.00 O ATOM 0 H SER A 25 1.727 -9.548 -1.011 1.00 0.00 H new ATOM 0 HA SER A 25 4.027 -9.457 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.458 -8.091 -3.480 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.457 -9.186 -4.414 1.00 0.00 H new ATOM 0 HG SER A 25 0.493 -10.204 -3.673 1.00 0.00 H new ATOM 400 N ASP A 26 4.682 -7.037 -3.018 1.00 0.00 N ATOM 401 CA ASP A 26 5.155 -5.623 -3.007 1.00 0.00 C ATOM 402 C ASP A 26 4.472 -4.840 -4.129 1.00 0.00 C ATOM 403 O ASP A 26 4.788 -3.693 -4.380 1.00 0.00 O ATOM 404 CB ASP A 26 6.671 -5.591 -3.214 1.00 0.00 C ATOM 405 CG ASP A 26 7.317 -6.739 -2.437 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.695 -7.223 -1.504 1.00 0.00 O ATOM 407 OD2 ASP A 26 8.424 -7.115 -2.785 1.00 0.00 O ATOM 0 H ASP A 26 5.253 -7.681 -3.566 1.00 0.00 H new ATOM 0 HA ASP A 26 4.907 -5.168 -2.048 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.906 -5.679 -4.275 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.075 -4.637 -2.876 1.00 0.00 H new ATOM 412 N PHE A 27 3.538 -5.447 -4.810 1.00 0.00 N ATOM 413 CA PHE A 27 2.838 -4.734 -5.916 1.00 0.00 C ATOM 414 C PHE A 27 1.757 -3.822 -5.327 1.00 0.00 C ATOM 415 O PHE A 27 1.272 -2.918 -5.978 1.00 0.00 O ATOM 416 CB PHE A 27 2.204 -5.767 -6.854 1.00 0.00 C ATOM 417 CG PHE A 27 1.166 -5.106 -7.732 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.500 -3.973 -8.480 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.127 -5.636 -7.801 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.537 -3.365 -9.297 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.091 -5.031 -8.618 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.758 -3.895 -9.368 1.00 0.00 C ATOM 0 H PHE A 27 3.230 -6.406 -4.648 1.00 0.00 H new ATOM 0 HA PHE A 27 3.547 -4.126 -6.478 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.974 -6.228 -7.473 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.743 -6.564 -6.271 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.499 -3.567 -8.428 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.382 -6.512 -7.224 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.793 -2.488 -9.872 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.089 -5.440 -8.670 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.499 -3.428 -10.000 1.00 0.00 H new ATOM 432 N TYR A 28 1.381 -4.048 -4.099 1.00 0.00 N ATOM 433 CA TYR A 28 0.338 -3.189 -3.470 1.00 0.00 C ATOM 434 C TYR A 28 1.012 -2.177 -2.552 1.00 0.00 C ATOM 435 O TYR A 28 0.519 -1.088 -2.334 1.00 0.00 O ATOM 436 CB TYR A 28 -0.620 -4.068 -2.667 1.00 0.00 C ATOM 437 CG TYR A 28 -1.128 -5.149 -3.576 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.555 -4.813 -4.861 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.152 -6.480 -3.151 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.012 -5.805 -5.724 1.00 0.00 C ATOM 441 CE2 TYR A 28 -1.604 -7.480 -4.020 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.035 -7.139 -5.308 1.00 0.00 C ATOM 443 OH TYR A 28 -2.468 -8.119 -6.172 1.00 0.00 O ATOM 0 H TYR A 28 1.750 -4.790 -3.504 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.223 -2.658 -4.239 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.110 -4.502 -1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.448 -3.475 -2.280 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.531 -3.783 -5.186 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.823 -6.736 -2.155 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.349 -5.543 -6.716 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.620 -8.511 -3.698 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.748 -8.767 -6.319 1.00 0.00 H new ATOM 453 N PHE A 29 2.146 -2.529 -2.018 1.00 0.00 N ATOM 454 CA PHE A 29 2.874 -1.593 -1.117 1.00 0.00 C ATOM 455 C PHE A 29 3.692 -0.618 -1.961 1.00 0.00 C ATOM 456 O PHE A 29 3.677 0.577 -1.742 1.00 0.00 O ATOM 457 CB PHE A 29 3.815 -2.388 -0.211 1.00 0.00 C ATOM 458 CG PHE A 29 3.029 -3.089 0.876 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.837 -2.534 1.363 1.00 0.00 C ATOM 460 CD2 PHE A 29 3.493 -4.306 1.395 1.00 0.00 C ATOM 461 CE1 PHE A 29 1.116 -3.194 2.364 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.770 -4.963 2.397 1.00 0.00 C ATOM 463 CZ PHE A 29 1.580 -4.407 2.879 1.00 0.00 C ATOM 0 H PHE A 29 2.603 -3.429 -2.167 1.00 0.00 H new ATOM 0 HA PHE A 29 2.159 -1.042 -0.506 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.366 -3.120 -0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.551 -1.720 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.475 -1.597 0.965 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.410 -4.737 1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.199 -2.765 2.739 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.130 -5.899 2.798 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.020 -4.916 3.650 1.00 0.00 H new ATOM 473 N ASN A 30 4.406 -1.123 -2.923 1.00 0.00 N ATOM 474 CA ASN A 30 5.227 -0.234 -3.790 1.00 0.00 C ATOM 475 C ASN A 30 4.314 0.757 -4.510 1.00 0.00 C ATOM 476 O ASN A 30 4.668 1.900 -4.722 1.00 0.00 O ATOM 477 CB ASN A 30 5.963 -1.076 -4.831 1.00 0.00 C ATOM 478 CG ASN A 30 7.117 -1.826 -4.162 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.260 -1.793 -2.956 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.951 -2.506 -4.898 1.00 0.00 N ATOM 0 H ASN A 30 4.458 -2.116 -3.149 1.00 0.00 H new ATOM 0 HA ASN A 30 5.947 0.305 -3.175 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.275 -1.784 -5.293 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.344 -0.437 -5.627 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.723 -3.010 -4.461 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.832 -2.534 -5.911 1.00 0.00 H new ATOM 487 N ALA A 31 3.146 0.326 -4.897 1.00 0.00 N ATOM 488 CA ALA A 31 2.218 1.243 -5.612 1.00 0.00 C ATOM 489 C ALA A 31 1.550 2.187 -4.608 1.00 0.00 C ATOM 490 O ALA A 31 0.945 3.171 -4.980 1.00 0.00 O ATOM 491 CB ALA A 31 1.147 0.425 -6.335 1.00 0.00 C ATOM 0 H ALA A 31 2.795 -0.620 -4.749 1.00 0.00 H new ATOM 0 HA ALA A 31 2.780 1.829 -6.339 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.467 1.097 -6.859 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.622 -0.242 -7.054 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.587 -0.164 -5.609 1.00 0.00 H new ATOM 497 N ILE A 32 1.651 1.893 -3.341 1.00 0.00 N ATOM 498 CA ILE A 32 1.020 2.775 -2.317 1.00 0.00 C ATOM 499 C ILE A 32 1.756 4.125 -2.284 1.00 0.00 C ATOM 500 O ILE A 32 1.143 5.174 -2.319 1.00 0.00 O ATOM 501 CB ILE A 32 1.086 2.082 -0.941 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.162 1.213 -0.756 1.00 0.00 C ATOM 503 CG2 ILE A 32 1.141 3.120 0.185 1.00 0.00 C ATOM 504 CD1 ILE A 32 0.088 0.190 0.352 1.00 0.00 C ATOM 0 H ILE A 32 2.143 1.080 -2.970 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.025 2.955 -2.568 1.00 0.00 H new ATOM 0 HB ILE A 32 1.986 1.469 -0.901 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.019 1.838 -0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.404 0.703 -1.688 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.187 2.611 1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.026 3.744 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.249 3.745 0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.800 -0.428 0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.933 -0.442 0.080 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.309 0.710 1.284 1.00 0.00 H new ATOM 516 N ASN A 33 3.060 4.105 -2.220 1.00 0.00 N ATOM 517 CA ASN A 33 3.827 5.387 -2.184 1.00 0.00 C ATOM 518 C ASN A 33 3.631 6.141 -3.503 1.00 0.00 C ATOM 519 O ASN A 33 3.805 7.341 -3.574 1.00 0.00 O ATOM 520 CB ASN A 33 5.316 5.085 -1.984 1.00 0.00 C ATOM 521 CG ASN A 33 6.147 6.334 -2.291 1.00 0.00 C ATOM 522 OD1 ASN A 33 6.142 7.286 -1.535 1.00 0.00 O ATOM 523 ND2 ASN A 33 6.866 6.372 -3.379 1.00 0.00 N ATOM 0 H ASN A 33 3.628 3.258 -2.191 1.00 0.00 H new ATOM 0 HA ASN A 33 3.466 6.002 -1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.496 4.761 -0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.621 4.266 -2.635 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.422 7.199 -3.594 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.872 5.574 -4.015 1.00 0.00 H new ATOM 530 N LYS A 34 3.276 5.447 -4.549 1.00 0.00 N ATOM 531 CA LYS A 34 3.077 6.124 -5.863 1.00 0.00 C ATOM 532 C LYS A 34 1.593 6.434 -6.065 1.00 0.00 C ATOM 533 O LYS A 34 1.221 7.200 -6.931 1.00 0.00 O ATOM 534 CB LYS A 34 3.553 5.200 -6.983 1.00 0.00 C ATOM 535 CG LYS A 34 4.967 5.597 -7.409 1.00 0.00 C ATOM 536 CD LYS A 34 5.915 5.437 -6.220 1.00 0.00 C ATOM 537 CE LYS A 34 7.362 5.578 -6.695 1.00 0.00 C ATOM 538 NZ LYS A 34 7.551 6.915 -7.326 1.00 0.00 N ATOM 0 H LYS A 34 3.115 4.440 -4.551 1.00 0.00 H new ATOM 0 HA LYS A 34 3.647 7.053 -5.880 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.542 4.164 -6.643 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.875 5.264 -7.834 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.298 4.973 -8.239 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.977 6.628 -7.761 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.695 6.190 -5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.768 4.463 -5.753 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.045 5.462 -5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.600 4.790 -7.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.567 7.108 -7.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.096 6.925 -8.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.121 7.647 -6.725 1.00 0.00 H new ATOM 552 N ALA A 35 0.743 5.836 -5.279 1.00 0.00 N ATOM 553 CA ALA A 35 -0.719 6.086 -5.425 1.00 0.00 C ATOM 554 C ALA A 35 -0.972 7.583 -5.620 1.00 0.00 C ATOM 555 O ALA A 35 -0.093 8.401 -5.438 1.00 0.00 O ATOM 556 CB ALA A 35 -1.446 5.604 -4.170 1.00 0.00 C ATOM 0 H ALA A 35 0.998 5.182 -4.539 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.092 5.543 -6.293 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.515 5.787 -4.276 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.272 4.536 -4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.070 6.145 -3.301 1.00 0.00 H new ATOM 562 N LYS A 36 -2.170 7.948 -5.988 1.00 0.00 N ATOM 563 CA LYS A 36 -2.482 9.391 -6.196 1.00 0.00 C ATOM 564 C LYS A 36 -2.672 10.076 -4.839 1.00 0.00 C ATOM 565 O LYS A 36 -1.789 10.748 -4.345 1.00 0.00 O ATOM 566 CB LYS A 36 -3.765 9.520 -7.019 1.00 0.00 C ATOM 567 CG LYS A 36 -3.508 10.414 -8.234 1.00 0.00 C ATOM 568 CD LYS A 36 -4.722 11.314 -8.469 1.00 0.00 C ATOM 569 CE LYS A 36 -4.649 11.913 -9.875 1.00 0.00 C ATOM 570 NZ LYS A 36 -3.367 12.655 -10.030 1.00 0.00 N ATOM 0 H LYS A 36 -2.947 7.308 -6.154 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.659 9.868 -6.728 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.101 8.535 -7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.561 9.942 -6.406 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.618 11.021 -8.071 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.319 9.802 -9.116 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.641 10.740 -8.354 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.748 12.109 -7.724 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.718 11.123 -10.623 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.492 12.583 -10.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.437 13.304 -10.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.174 13.200 -9.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.593 11.980 -10.194 1.00 0.00 H new ATOM 584 N THR A 37 -3.815 9.906 -4.230 1.00 0.00 N ATOM 585 CA THR A 37 -4.056 10.545 -2.903 1.00 0.00 C ATOM 586 C THR A 37 -4.381 9.455 -1.881 1.00 0.00 C ATOM 587 O THR A 37 -4.311 8.287 -2.182 1.00 0.00 O ATOM 588 CB THR A 37 -5.234 11.518 -3.008 1.00 0.00 C ATOM 589 OG1 THR A 37 -5.330 12.271 -1.807 1.00 0.00 O ATOM 590 CG2 THR A 37 -6.530 10.734 -3.228 1.00 0.00 C ATOM 0 H THR A 37 -4.591 9.353 -4.593 1.00 0.00 H new ATOM 0 HA THR A 37 -3.167 11.093 -2.590 1.00 0.00 H new ATOM 0 HB THR A 37 -5.075 12.193 -3.849 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.082 12.896 -1.872 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.367 11.428 -3.302 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.454 10.157 -4.150 1.00 0.00 H new ATOM 0 HG23 THR A 37 -6.693 10.058 -2.389 1.00 0.00 H new ATOM 598 N VAL A 38 -4.735 9.822 -0.678 1.00 0.00 N ATOM 599 CA VAL A 38 -5.064 8.787 0.347 1.00 0.00 C ATOM 600 C VAL A 38 -6.230 7.939 -0.145 1.00 0.00 C ATOM 601 O VAL A 38 -6.139 6.738 -0.249 1.00 0.00 O ATOM 602 CB VAL A 38 -5.451 9.469 1.665 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.163 8.465 2.584 1.00 0.00 C ATOM 604 CG2 VAL A 38 -4.185 9.983 2.351 1.00 0.00 C ATOM 0 H VAL A 38 -4.811 10.789 -0.361 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.193 8.152 0.511 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.125 10.301 1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.435 8.956 3.518 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.063 8.097 2.092 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.497 7.629 2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.452 10.470 3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.516 9.147 2.553 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.684 10.700 1.700 1.00 0.00 H new ATOM 614 N GLU A 39 -7.331 8.552 -0.442 1.00 0.00 N ATOM 615 CA GLU A 39 -8.496 7.763 -0.918 1.00 0.00 C ATOM 616 C GLU A 39 -8.059 6.855 -2.070 1.00 0.00 C ATOM 617 O GLU A 39 -8.714 5.887 -2.383 1.00 0.00 O ATOM 618 CB GLU A 39 -9.603 8.706 -1.399 1.00 0.00 C ATOM 619 CG GLU A 39 -9.990 9.663 -0.270 1.00 0.00 C ATOM 620 CD GLU A 39 -10.604 8.867 0.884 1.00 0.00 C ATOM 621 OE1 GLU A 39 -11.290 7.896 0.609 1.00 0.00 O ATOM 622 OE2 GLU A 39 -10.379 9.243 2.022 1.00 0.00 O ATOM 0 H GLU A 39 -7.479 9.559 -0.378 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.877 7.155 -0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.262 9.271 -2.267 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.473 8.130 -1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.112 10.208 0.076 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.702 10.404 -0.634 1.00 0.00 H new ATOM 629 N GLU A 40 -6.956 7.153 -2.704 1.00 0.00 N ATOM 630 CA GLU A 40 -6.493 6.287 -3.826 1.00 0.00 C ATOM 631 C GLU A 40 -5.573 5.197 -3.273 1.00 0.00 C ATOM 632 O GLU A 40 -5.557 4.079 -3.749 1.00 0.00 O ATOM 633 CB GLU A 40 -5.741 7.135 -4.853 1.00 0.00 C ATOM 634 CG GLU A 40 -5.693 6.395 -6.192 1.00 0.00 C ATOM 635 CD GLU A 40 -7.097 6.337 -6.799 1.00 0.00 C ATOM 636 OE1 GLU A 40 -7.911 5.585 -6.290 1.00 0.00 O ATOM 637 OE2 GLU A 40 -7.333 7.043 -7.765 1.00 0.00 O ATOM 0 H GLU A 40 -6.359 7.953 -2.495 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.352 5.823 -4.312 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.235 8.099 -4.976 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.729 7.338 -4.502 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.012 6.902 -6.875 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.307 5.386 -6.047 1.00 0.00 H new ATOM 644 N VAL A 41 -4.830 5.510 -2.250 1.00 0.00 N ATOM 645 CA VAL A 41 -3.935 4.500 -1.629 1.00 0.00 C ATOM 646 C VAL A 41 -4.811 3.582 -0.789 1.00 0.00 C ATOM 647 O VAL A 41 -4.996 2.417 -1.078 1.00 0.00 O ATOM 648 CB VAL A 41 -2.938 5.217 -0.717 1.00 0.00 C ATOM 649 CG1 VAL A 41 -1.699 4.346 -0.513 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.526 6.542 -1.356 1.00 0.00 C ATOM 0 H VAL A 41 -4.805 6.432 -1.814 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.390 3.935 -2.385 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.408 5.405 0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.994 4.863 0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.990 3.401 -0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.228 4.151 -1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.816 7.054 -0.707 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.061 6.351 -2.323 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.407 7.169 -1.495 1.00 0.00 H new ATOM 660 N ASN A 42 -5.373 4.138 0.238 1.00 0.00 N ATOM 661 CA ASN A 42 -6.282 3.387 1.130 1.00 0.00 C ATOM 662 C ASN A 42 -7.288 2.601 0.279 1.00 0.00 C ATOM 663 O ASN A 42 -7.608 1.467 0.570 1.00 0.00 O ATOM 664 CB ASN A 42 -6.975 4.436 2.016 1.00 0.00 C ATOM 665 CG ASN A 42 -8.486 4.238 2.087 1.00 0.00 C ATOM 666 OD1 ASN A 42 -8.973 3.128 2.176 1.00 0.00 O ATOM 667 ND2 ASN A 42 -9.246 5.296 2.047 1.00 0.00 N ATOM 0 H ASN A 42 -5.235 5.113 0.503 1.00 0.00 H new ATOM 0 HA ASN A 42 -5.757 2.662 1.752 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.558 4.389 3.022 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.761 5.432 1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -10.260 5.197 2.090 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.827 6.223 1.972 1.00 0.00 H new ATOM 674 N ALA A 43 -7.785 3.197 -0.771 1.00 0.00 N ATOM 675 CA ALA A 43 -8.767 2.476 -1.636 1.00 0.00 C ATOM 676 C ALA A 43 -8.067 1.328 -2.367 1.00 0.00 C ATOM 677 O ALA A 43 -8.633 0.269 -2.556 1.00 0.00 O ATOM 678 CB ALA A 43 -9.356 3.443 -2.664 1.00 0.00 C ATOM 0 H ALA A 43 -7.556 4.146 -1.067 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.566 2.077 -1.011 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.072 2.914 -3.293 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.861 4.260 -2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.556 3.846 -3.285 1.00 0.00 H new ATOM 684 N LEU A 44 -6.847 1.524 -2.782 1.00 0.00 N ATOM 685 CA LEU A 44 -6.126 0.439 -3.499 1.00 0.00 C ATOM 686 C LEU A 44 -5.906 -0.736 -2.538 1.00 0.00 C ATOM 687 O LEU A 44 -5.871 -1.881 -2.944 1.00 0.00 O ATOM 688 CB LEU A 44 -4.790 0.991 -4.038 1.00 0.00 C ATOM 689 CG LEU A 44 -3.631 0.619 -3.112 1.00 0.00 C ATOM 690 CD1 LEU A 44 -3.238 -0.837 -3.369 1.00 0.00 C ATOM 691 CD2 LEU A 44 -2.435 1.530 -3.400 1.00 0.00 C ATOM 0 H LEU A 44 -6.319 2.388 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.711 0.081 -4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.605 0.594 -5.036 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.852 2.075 -4.132 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.934 0.742 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.412 -1.112 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -4.091 -1.485 -3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.930 -0.953 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.609 1.265 -2.740 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.125 1.406 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.719 2.568 -3.228 1.00 0.00 H new ATOM 703 N LYS A 45 -5.766 -0.464 -1.267 1.00 0.00 N ATOM 704 CA LYS A 45 -5.558 -1.568 -0.290 1.00 0.00 C ATOM 705 C LYS A 45 -6.794 -2.470 -0.280 1.00 0.00 C ATOM 706 O LYS A 45 -6.694 -3.680 -0.277 1.00 0.00 O ATOM 707 CB LYS A 45 -5.347 -0.982 1.108 1.00 0.00 C ATOM 708 CG LYS A 45 -4.079 -1.576 1.724 1.00 0.00 C ATOM 709 CD LYS A 45 -2.864 -1.141 0.903 1.00 0.00 C ATOM 710 CE LYS A 45 -1.737 -2.158 1.080 1.00 0.00 C ATOM 711 NZ LYS A 45 -1.370 -2.729 -0.246 1.00 0.00 N ATOM 0 H LYS A 45 -5.787 0.474 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.680 -2.148 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.262 0.103 1.050 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.208 -1.201 1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.972 -1.243 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.147 -2.664 1.745 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.133 -1.061 -0.150 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.531 -0.154 1.223 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.869 -1.680 1.535 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.053 -2.953 1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.549 -3.753 -0.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.942 -2.278 -0.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.362 -2.554 -0.432 1.00 0.00 H new ATOM 725 N ASN A 46 -7.959 -1.884 -0.274 1.00 0.00 N ATOM 726 CA ASN A 46 -9.206 -2.698 -0.263 1.00 0.00 C ATOM 727 C ASN A 46 -9.450 -3.279 -1.657 1.00 0.00 C ATOM 728 O ASN A 46 -10.260 -4.167 -1.836 1.00 0.00 O ATOM 729 CB ASN A 46 -10.385 -1.807 0.130 1.00 0.00 C ATOM 730 CG ASN A 46 -10.119 -1.180 1.496 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.841 -1.875 2.454 1.00 0.00 O ATOM 732 ND2 ASN A 46 -10.193 0.113 1.625 1.00 0.00 N ATOM 0 H ASN A 46 -8.101 -0.874 -0.276 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.105 -3.512 0.455 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.530 -1.027 -0.618 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.303 -2.394 0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.018 0.546 2.532 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.426 0.693 0.819 1.00 0.00 H new ATOM 739 N GLU A 47 -8.760 -2.782 -2.646 1.00 0.00 N ATOM 740 CA GLU A 47 -8.958 -3.304 -4.027 1.00 0.00 C ATOM 741 C GLU A 47 -8.193 -4.614 -4.197 1.00 0.00 C ATOM 742 O GLU A 47 -8.580 -5.459 -4.972 1.00 0.00 O ATOM 743 CB GLU A 47 -8.455 -2.277 -5.045 1.00 0.00 C ATOM 744 CG GLU A 47 -9.320 -1.017 -4.969 1.00 0.00 C ATOM 745 CD GLU A 47 -10.417 -1.087 -6.033 1.00 0.00 C ATOM 746 OE1 GLU A 47 -11.310 -1.904 -5.882 1.00 0.00 O ATOM 747 OE2 GLU A 47 -10.346 -0.320 -6.979 1.00 0.00 O ATOM 0 H GLU A 47 -8.068 -2.038 -2.558 1.00 0.00 H new ATOM 0 HA GLU A 47 -10.020 -3.484 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.413 -2.029 -4.842 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.493 -2.697 -6.050 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.765 -0.928 -3.978 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.705 -0.131 -5.123 1.00 0.00 H new ATOM 754 N ILE A 48 -7.119 -4.800 -3.476 1.00 0.00 N ATOM 755 CA ILE A 48 -6.357 -6.075 -3.610 1.00 0.00 C ATOM 756 C ILE A 48 -7.304 -7.244 -3.336 1.00 0.00 C ATOM 757 O ILE A 48 -7.280 -8.246 -4.019 1.00 0.00 O ATOM 758 CB ILE A 48 -5.198 -6.095 -2.605 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.220 -4.968 -2.949 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.468 -7.441 -2.674 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.583 -4.429 -1.665 1.00 0.00 C ATOM 0 H ILE A 48 -6.740 -4.131 -2.806 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.949 -6.159 -4.617 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.590 -5.954 -1.598 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.447 -5.337 -3.623 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -4.742 -4.167 -3.472 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.647 -7.447 -1.957 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.164 -8.245 -2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.073 -7.590 -3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.887 -3.627 -1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.362 -4.044 -1.007 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.046 -5.232 -1.160 1.00 0.00 H new ATOM 773 N LEU A 49 -8.144 -7.118 -2.348 1.00 0.00 N ATOM 774 CA LEU A 49 -9.097 -8.219 -2.034 1.00 0.00 C ATOM 775 C LEU A 49 -9.739 -8.741 -3.326 1.00 0.00 C ATOM 776 O LEU A 49 -10.000 -9.919 -3.459 1.00 0.00 O ATOM 777 CB LEU A 49 -10.191 -7.695 -1.098 1.00 0.00 C ATOM 778 CG LEU A 49 -9.566 -7.253 0.226 1.00 0.00 C ATOM 779 CD1 LEU A 49 -10.661 -6.731 1.158 1.00 0.00 C ATOM 780 CD2 LEU A 49 -8.866 -8.444 0.883 1.00 0.00 C ATOM 0 H LEU A 49 -8.212 -6.299 -1.743 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.556 -9.032 -1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.711 -6.858 -1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -10.934 -8.472 -0.919 1.00 0.00 H new ATOM 0 HG LEU A 49 -8.840 -6.462 0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.216 -6.416 2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -11.162 -5.882 0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.387 -7.522 1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -8.421 -8.129 1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -9.592 -9.235 1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -8.086 -8.818 0.220 1.00 0.00 H new ATOM 792 N LYS A 50 -10.007 -7.880 -4.275 1.00 0.00 N ATOM 793 CA LYS A 50 -10.646 -8.357 -5.540 1.00 0.00 C ATOM 794 C LYS A 50 -9.726 -8.107 -6.743 1.00 0.00 C ATOM 795 O LYS A 50 -10.080 -8.394 -7.870 1.00 0.00 O ATOM 796 CB LYS A 50 -11.968 -7.616 -5.751 1.00 0.00 C ATOM 797 CG LYS A 50 -13.105 -8.434 -5.138 1.00 0.00 C ATOM 798 CD LYS A 50 -14.448 -7.777 -5.463 1.00 0.00 C ATOM 799 CE LYS A 50 -15.315 -7.747 -4.203 1.00 0.00 C ATOM 800 NZ LYS A 50 -15.724 -6.343 -3.915 1.00 0.00 N ATOM 0 H LYS A 50 -9.814 -6.879 -4.231 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.826 -9.429 -5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.924 -6.630 -5.290 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.147 -7.462 -6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.084 -9.452 -5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.975 -8.503 -4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.290 -6.764 -5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.955 -8.330 -6.254 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.197 -8.373 -4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.762 -8.157 -3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.313 -6.322 -3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.877 -5.758 -3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.267 -5.968 -4.719 1.00 0.00 H new ATOM 814 N ALA A 51 -8.553 -7.583 -6.521 1.00 0.00 N ATOM 815 CA ALA A 51 -7.624 -7.327 -7.661 1.00 0.00 C ATOM 816 C ALA A 51 -6.574 -8.435 -7.722 1.00 0.00 C ATOM 817 O ALA A 51 -5.781 -8.501 -8.640 1.00 0.00 O ATOM 818 CB ALA A 51 -6.921 -5.978 -7.469 1.00 0.00 C ATOM 0 H ALA A 51 -8.196 -7.321 -5.602 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.196 -7.308 -8.589 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.245 -5.798 -8.305 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.665 -5.183 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.353 -5.993 -6.539 1.00 0.00 H new ATOM 824 N HIS A 52 -6.543 -9.294 -6.740 1.00 0.00 N ATOM 825 CA HIS A 52 -5.521 -10.376 -6.741 1.00 0.00 C ATOM 826 C HIS A 52 -6.103 -11.655 -6.131 1.00 0.00 C ATOM 827 O HIS A 52 -5.400 -12.615 -5.885 1.00 0.00 O ATOM 828 CB HIS A 52 -4.307 -9.875 -5.944 1.00 0.00 C ATOM 829 CG HIS A 52 -4.271 -10.448 -4.552 1.00 0.00 C ATOM 830 ND1 HIS A 52 -3.216 -11.220 -4.099 1.00 0.00 N ATOM 831 CD2 HIS A 52 -5.140 -10.344 -3.497 1.00 0.00 C ATOM 832 CE1 HIS A 52 -3.473 -11.545 -2.821 1.00 0.00 C ATOM 833 NE2 HIS A 52 -4.635 -11.038 -2.404 1.00 0.00 N ATOM 0 H HIS A 52 -7.178 -9.293 -5.942 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.215 -10.618 -7.759 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.391 -10.144 -6.471 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.334 -8.787 -5.888 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.075 -9.804 -3.513 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.818 -12.144 -2.205 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -5.060 -11.138 -1.482 1.00 0.00 H new ATOM 841 N ALA A 53 -7.380 -11.673 -5.883 1.00 0.00 N ATOM 842 CA ALA A 53 -8.002 -12.888 -5.289 1.00 0.00 C ATOM 843 C ALA A 53 -9.484 -12.939 -5.668 1.00 0.00 C ATOM 844 O ALA A 53 -10.190 -13.760 -5.106 1.00 0.00 O ATOM 845 CB ALA A 53 -7.865 -12.834 -3.767 1.00 0.00 C ATOM 846 OXT ALA A 53 -9.886 -12.160 -6.516 1.00 0.00 O ATOM 0 H ALA A 53 -8.021 -10.900 -6.065 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.501 -13.778 -5.668 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.320 -13.723 -3.329 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.809 -12.796 -3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.368 -11.945 -3.388 1.00 0.00 H new