USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 369 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 25 GLN :FLIP amide:sc= 0.0214 F(o=-3.4,f=-0.44) USER MOD Set 1.2: A 26 GLN :FLIP amide:sc= -0.464 F(o=-2.5!,f=-0.44) USER MOD Set 2.1: A 19 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 22 SER OG : rot 79:sc= 0.164 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.14) USER MOD Single : A 16 THR OG1 : rot -90:sc= -2.54! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -47:sc= 0.469 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 27 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.47) USER MOD Single : A 28 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.48) USER MOD Single : A 31 ASN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 34 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0191) USER MOD Single : A 35 SER OG : rot 32:sc= 1.12 USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 38 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 40 MET CE :methyl 145:sc= 0 (180deg=-1.77!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -47:sc= 0.0138 USER MOD ----------------------------------------------------------------- ATOM 66 N ILE A 5 -6.271 14.275 2.477 1.00 0.00 N ATOM 67 CA ILE A 5 -6.417 12.915 1.975 1.00 0.00 C ATOM 68 C ILE A 5 -7.829 12.384 2.251 1.00 0.00 C ATOM 69 O ILE A 5 -8.402 12.645 3.308 1.00 0.00 O ATOM 70 CB ILE A 5 -5.344 11.983 2.596 1.00 0.00 C ATOM 71 CG1 ILE A 5 -5.419 10.584 1.978 1.00 0.00 C ATOM 72 CG2 ILE A 5 -5.490 11.915 4.112 1.00 0.00 C ATOM 73 CD1 ILE A 5 -4.234 9.704 2.317 1.00 0.00 C ATOM 0 HA ILE A 5 -6.267 12.931 0.896 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.363 12.402 2.373 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.332 10.095 2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.492 10.679 0.895 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.726 11.255 4.522 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.372 12.913 4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.477 11.528 4.365 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.357 8.730 1.844 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.319 10.170 1.953 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.172 9.578 3.398 1.00 0.00 H new ATOM 85 N SER A 6 -8.392 11.672 1.278 1.00 0.00 N ATOM 86 CA SER A 6 -9.763 11.184 1.364 1.00 0.00 C ATOM 87 C SER A 6 -9.915 10.147 2.475 1.00 0.00 C ATOM 88 O SER A 6 -9.309 9.073 2.431 1.00 0.00 O ATOM 89 CB SER A 6 -10.166 10.587 0.021 1.00 0.00 C ATOM 90 OG SER A 6 -9.850 11.480 -1.038 1.00 0.00 O ATOM 0 H SER A 6 -7.913 11.419 0.414 1.00 0.00 H new ATOM 0 HA SER A 6 -10.418 12.021 1.606 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.651 9.638 -0.130 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.235 10.374 0.018 1.00 0.00 H new ATOM 0 HG SER A 6 -10.114 11.080 -1.893 1.00 0.00 H new ATOM 96 N PRO A 7 -10.747 10.468 3.481 1.00 0.00 N ATOM 97 CA PRO A 7 -10.940 9.632 4.673 1.00 0.00 C ATOM 98 C PRO A 7 -11.562 8.274 4.351 1.00 0.00 C ATOM 99 O PRO A 7 -11.120 7.251 4.871 1.00 0.00 O ATOM 100 CB PRO A 7 -11.894 10.459 5.549 1.00 0.00 C ATOM 101 CG PRO A 7 -11.822 11.845 5.009 1.00 0.00 C ATOM 102 CD PRO A 7 -11.559 11.695 3.541 1.00 0.00 C ATOM 0 HA PRO A 7 -9.989 9.400 5.153 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.911 10.070 5.499 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.592 10.429 6.596 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.753 12.383 5.187 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.028 12.413 5.493 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.484 11.597 2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.025 12.554 3.135 1.00 0.00 H new ATOM 110 N SER A 8 -12.579 8.270 3.489 1.00 0.00 N ATOM 111 CA SER A 8 -13.288 7.042 3.137 1.00 0.00 C ATOM 112 C SER A 8 -12.337 6.012 2.528 1.00 0.00 C ATOM 113 O SER A 8 -12.421 4.825 2.839 1.00 0.00 O ATOM 114 CB SER A 8 -14.428 7.343 2.160 1.00 0.00 C ATOM 115 OG SER A 8 -15.202 6.185 1.891 1.00 0.00 O ATOM 0 H SER A 8 -12.930 9.106 3.021 1.00 0.00 H new ATOM 0 HA SER A 8 -13.706 6.624 4.053 1.00 0.00 H new ATOM 0 HB2 SER A 8 -15.068 8.121 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.017 7.732 1.228 1.00 0.00 H new ATOM 0 HG SER A 8 -15.922 6.411 1.266 1.00 0.00 H new ATOM 121 N ALA A 9 -11.427 6.480 1.676 1.00 0.00 N ATOM 122 CA ALA A 9 -10.458 5.601 1.035 1.00 0.00 C ATOM 123 C ALA A 9 -9.615 4.889 2.081 1.00 0.00 C ATOM 124 O ALA A 9 -9.413 3.677 2.016 1.00 0.00 O ATOM 125 CB ALA A 9 -9.574 6.396 0.085 1.00 0.00 C ATOM 0 H ALA A 9 -11.342 7.462 1.415 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.996 4.849 0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.854 5.728 -0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.192 6.864 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.042 7.167 0.642 1.00 0.00 H new ATOM 131 N LEU A 10 -9.153 5.649 3.065 1.00 0.00 N ATOM 132 CA LEU A 10 -8.340 5.098 4.138 1.00 0.00 C ATOM 133 C LEU A 10 -9.154 4.145 5.007 1.00 0.00 C ATOM 134 O LEU A 10 -8.715 3.035 5.293 1.00 0.00 O ATOM 135 CB LEU A 10 -7.762 6.222 5.003 1.00 0.00 C ATOM 136 CG LEU A 10 -6.856 7.211 4.264 1.00 0.00 C ATOM 137 CD1 LEU A 10 -6.380 8.301 5.210 1.00 0.00 C ATOM 138 CD2 LEU A 10 -5.667 6.485 3.647 1.00 0.00 C ATOM 0 H LEU A 10 -9.329 6.651 3.141 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.521 4.540 3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.587 6.775 5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.196 5.776 5.820 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.431 7.675 3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.737 8.996 4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.241 8.838 5.609 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.820 7.852 6.030 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.033 7.202 3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.091 5.996 4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.025 5.736 2.940 1.00 0.00 H new ATOM 150 N GLN A 11 -10.348 4.580 5.405 1.00 0.00 N ATOM 151 CA GLN A 11 -11.206 3.791 6.287 1.00 0.00 C ATOM 152 C GLN A 11 -11.541 2.436 5.674 1.00 0.00 C ATOM 153 O GLN A 11 -11.404 1.399 6.327 1.00 0.00 O ATOM 154 CB GLN A 11 -12.503 4.545 6.593 1.00 0.00 C ATOM 155 CG GLN A 11 -12.304 5.825 7.385 1.00 0.00 C ATOM 156 CD GLN A 11 -11.608 5.591 8.707 1.00 0.00 C ATOM 157 OE1 GLN A 11 -12.250 5.318 9.719 1.00 0.00 O ATOM 158 NE2 GLN A 11 -10.291 5.705 8.715 1.00 0.00 N ATOM 0 H GLN A 11 -10.745 5.478 5.129 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.655 3.626 7.213 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -13.001 4.785 5.654 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.171 3.887 7.149 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -11.720 6.528 6.791 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -13.273 6.290 7.567 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.794 5.933 7.854 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.772 5.565 9.582 1.00 0.00 H new ATOM 167 N ASP A 12 -11.955 2.446 4.413 1.00 0.00 N ATOM 168 CA ASP A 12 -12.363 1.216 3.746 1.00 0.00 C ATOM 169 C ASP A 12 -11.157 0.318 3.512 1.00 0.00 C ATOM 170 O ASP A 12 -11.266 -0.906 3.563 1.00 0.00 O ATOM 171 CB ASP A 12 -13.053 1.519 2.417 1.00 0.00 C ATOM 172 CG ASP A 12 -14.332 0.726 2.240 1.00 0.00 C ATOM 173 OD1 ASP A 12 -14.264 -0.492 1.961 1.00 0.00 O ATOM 174 OD2 ASP A 12 -15.424 1.322 2.390 1.00 0.00 O ATOM 0 H ASP A 12 -12.017 3.285 3.836 1.00 0.00 H new ATOM 0 HA ASP A 12 -13.072 0.699 4.393 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -13.278 2.584 2.361 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.372 1.294 1.597 1.00 0.00 H new ATOM 179 N LEU A 13 -10.001 0.940 3.284 1.00 0.00 N ATOM 180 CA LEU A 13 -8.753 0.209 3.110 1.00 0.00 C ATOM 181 C LEU A 13 -8.448 -0.621 4.353 1.00 0.00 C ATOM 182 O LEU A 13 -8.104 -1.797 4.254 1.00 0.00 O ATOM 183 CB LEU A 13 -7.602 1.178 2.827 1.00 0.00 C ATOM 184 CG LEU A 13 -6.239 0.527 2.577 1.00 0.00 C ATOM 185 CD1 LEU A 13 -6.276 -0.342 1.328 1.00 0.00 C ATOM 186 CD2 LEU A 13 -5.161 1.592 2.453 1.00 0.00 C ATOM 0 H LEU A 13 -9.906 1.953 3.216 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.861 -0.462 2.258 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.863 1.780 1.957 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.509 1.861 3.671 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.002 -0.112 3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.297 -0.794 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.022 -1.127 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.535 0.272 0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.197 1.115 2.275 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.397 2.254 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.115 2.172 3.375 1.00 0.00 H new ATOM 198 N LEU A 14 -8.596 -0.004 5.520 1.00 0.00 N ATOM 199 CA LEU A 14 -8.392 -0.692 6.790 1.00 0.00 C ATOM 200 C LEU A 14 -9.356 -1.859 6.907 1.00 0.00 C ATOM 201 O LEU A 14 -8.975 -2.971 7.272 1.00 0.00 O ATOM 202 CB LEU A 14 -8.643 0.267 7.953 1.00 0.00 C ATOM 203 CG LEU A 14 -8.062 1.663 7.767 1.00 0.00 C ATOM 204 CD1 LEU A 14 -8.574 2.604 8.842 1.00 0.00 C ATOM 205 CD2 LEU A 14 -6.540 1.628 7.768 1.00 0.00 C ATOM 0 H LEU A 14 -8.858 0.977 5.613 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.364 -1.054 6.826 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.718 0.354 8.108 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.224 -0.168 8.861 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.390 2.036 6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.147 3.596 8.691 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.661 2.664 8.785 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.282 2.229 9.823 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.153 2.638 7.633 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.186 1.227 8.718 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.190 0.994 6.953 1.00 0.00 H new ATOM 217 N ARG A 15 -10.607 -1.582 6.575 1.00 0.00 N ATOM 218 CA ARG A 15 -11.677 -2.569 6.684 1.00 0.00 C ATOM 219 C ARG A 15 -11.372 -3.833 5.880 1.00 0.00 C ATOM 220 O ARG A 15 -11.457 -4.945 6.402 1.00 0.00 O ATOM 221 CB ARG A 15 -12.989 -1.969 6.179 1.00 0.00 C ATOM 222 CG ARG A 15 -13.513 -0.813 7.016 1.00 0.00 C ATOM 223 CD ARG A 15 -13.857 -1.240 8.433 1.00 0.00 C ATOM 224 NE ARG A 15 -14.421 -0.134 9.202 1.00 0.00 N ATOM 225 CZ ARG A 15 -14.825 -0.225 10.469 1.00 0.00 C ATOM 226 NH1 ARG A 15 -14.718 -1.371 11.130 1.00 0.00 N ATOM 227 NH2 ARG A 15 -15.329 0.835 11.083 1.00 0.00 N ATOM 0 H ARG A 15 -10.911 -0.674 6.224 1.00 0.00 H new ATOM 0 HA ARG A 15 -11.761 -2.842 7.736 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.847 -1.625 5.155 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.746 -2.753 6.150 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -12.764 -0.022 7.049 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -14.399 -0.394 6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -14.569 -2.065 8.403 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -12.961 -1.611 8.930 1.00 0.00 H new ATOM 0 HE ARG A 15 -14.512 0.770 8.738 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -14.324 -2.191 10.669 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -15.030 -1.432 12.099 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -15.408 1.722 10.586 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -15.638 0.764 12.053 1.00 0.00 H new ATOM 241 N THR A 16 -11.021 -3.653 4.615 1.00 0.00 N ATOM 242 CA THR A 16 -10.752 -4.777 3.730 1.00 0.00 C ATOM 243 C THR A 16 -9.408 -5.444 4.029 1.00 0.00 C ATOM 244 O THR A 16 -9.294 -6.669 3.979 1.00 0.00 O ATOM 245 CB THR A 16 -10.829 -4.369 2.244 1.00 0.00 C ATOM 246 OG1 THR A 16 -10.461 -5.469 1.411 1.00 0.00 O ATOM 247 CG2 THR A 16 -9.933 -3.187 1.940 1.00 0.00 C ATOM 0 H THR A 16 -10.916 -2.738 4.178 1.00 0.00 H new ATOM 0 HA THR A 16 -11.536 -5.509 3.925 1.00 0.00 H new ATOM 0 HB THR A 16 -11.859 -4.078 2.039 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.495 -5.447 1.248 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.015 -2.930 0.884 1.00 0.00 H new ATOM 0 HG22 THR A 16 -10.238 -2.334 2.546 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.900 -3.445 2.171 1.00 0.00 H new ATOM 255 N LEU A 17 -8.398 -4.636 4.337 1.00 0.00 N ATOM 256 CA LEU A 17 -7.040 -5.135 4.510 1.00 0.00 C ATOM 257 C LEU A 17 -6.929 -6.055 5.719 1.00 0.00 C ATOM 258 O LEU A 17 -6.181 -7.032 5.701 1.00 0.00 O ATOM 259 CB LEU A 17 -6.063 -3.965 4.660 1.00 0.00 C ATOM 260 CG LEU A 17 -4.591 -4.354 4.817 1.00 0.00 C ATOM 261 CD1 LEU A 17 -4.094 -5.101 3.588 1.00 0.00 C ATOM 262 CD2 LEU A 17 -3.743 -3.118 5.073 1.00 0.00 C ATOM 0 H LEU A 17 -8.496 -3.630 4.472 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.786 -5.713 3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.159 -3.319 3.787 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.360 -3.375 5.527 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.501 -5.020 5.675 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.046 -5.367 3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.683 -6.007 3.450 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.197 -4.464 2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.698 -3.410 5.183 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.841 -2.429 4.234 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.081 -2.628 5.986 1.00 0.00 H new ATOM 274 N LYS A 18 -7.682 -5.750 6.765 1.00 0.00 N ATOM 275 CA LYS A 18 -7.597 -6.510 8.002 1.00 0.00 C ATOM 276 C LYS A 18 -8.512 -7.734 7.970 1.00 0.00 C ATOM 277 O LYS A 18 -8.681 -8.423 8.979 1.00 0.00 O ATOM 278 CB LYS A 18 -7.912 -5.625 9.211 1.00 0.00 C ATOM 279 CG LYS A 18 -7.039 -4.380 9.279 1.00 0.00 C ATOM 280 CD LYS A 18 -7.064 -3.736 10.653 1.00 0.00 C ATOM 281 CE LYS A 18 -6.272 -4.552 11.661 1.00 0.00 C ATOM 282 NZ LYS A 18 -6.208 -3.890 12.989 1.00 0.00 N ATOM 0 H LYS A 18 -8.356 -4.985 6.782 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.572 -6.866 8.099 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.960 -5.326 9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.779 -6.206 10.124 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.013 -4.643 9.022 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.379 -3.659 8.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.651 -2.729 10.592 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.095 -3.638 10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.728 -5.536 11.769 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.261 -4.709 11.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.659 -4.481 13.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.749 -2.962 12.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.171 -3.763 13.361 1.00 0.00 H new ATOM 296 N SER A 19 -9.126 -7.986 6.818 1.00 0.00 N ATOM 297 CA SER A 19 -9.907 -9.197 6.625 1.00 0.00 C ATOM 298 C SER A 19 -9.093 -10.203 5.803 1.00 0.00 C ATOM 299 O SER A 19 -9.032 -10.111 4.575 1.00 0.00 O ATOM 300 CB SER A 19 -11.230 -8.869 5.916 1.00 0.00 C ATOM 301 OG SER A 19 -12.115 -9.984 5.924 1.00 0.00 O ATOM 0 H SER A 19 -9.096 -7.368 6.007 1.00 0.00 H new ATOM 0 HA SER A 19 -10.139 -9.635 7.596 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.707 -8.021 6.407 1.00 0.00 H new ATOM 0 HB3 SER A 19 -11.029 -8.570 4.887 1.00 0.00 H new ATOM 0 HG SER A 19 -12.948 -9.744 5.467 1.00 0.00 H new ATOM 307 N PRO A 20 -8.452 -11.172 6.477 1.00 0.00 N ATOM 308 CA PRO A 20 -7.650 -12.205 5.837 1.00 0.00 C ATOM 309 C PRO A 20 -8.455 -13.474 5.567 1.00 0.00 C ATOM 310 O PRO A 20 -9.597 -13.597 6.017 1.00 0.00 O ATOM 311 CB PRO A 20 -6.547 -12.469 6.872 1.00 0.00 C ATOM 312 CG PRO A 20 -7.002 -11.812 8.149 1.00 0.00 C ATOM 313 CD PRO A 20 -8.409 -11.327 7.925 1.00 0.00 C ATOM 0 HA PRO A 20 -7.275 -11.899 4.860 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.397 -13.539 7.017 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.595 -12.056 6.540 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.966 -12.518 8.979 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.346 -10.981 8.409 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.149 -12.044 8.280 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.603 -10.387 8.441 1.00 0.00 H new ATOM 321 N SER A 21 -7.853 -14.415 4.834 1.00 0.00 N ATOM 322 CA SER A 21 -8.557 -15.610 4.379 1.00 0.00 C ATOM 323 C SER A 21 -9.795 -15.188 3.589 1.00 0.00 C ATOM 324 O SER A 21 -10.858 -15.811 3.657 1.00 0.00 O ATOM 325 CB SER A 21 -8.938 -16.512 5.568 1.00 0.00 C ATOM 326 OG SER A 21 -9.536 -17.720 5.129 1.00 0.00 O ATOM 0 H SER A 21 -6.876 -14.369 4.544 1.00 0.00 H new ATOM 0 HA SER A 21 -7.900 -16.191 3.732 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.048 -16.737 6.156 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.627 -15.980 6.224 1.00 0.00 H new ATOM 0 HG SER A 21 -10.220 -17.521 4.456 1.00 0.00 H new ATOM 332 N SER A 22 -9.636 -14.106 2.845 1.00 0.00 N ATOM 333 CA SER A 22 -10.728 -13.495 2.116 1.00 0.00 C ATOM 334 C SER A 22 -10.181 -12.762 0.899 1.00 0.00 C ATOM 335 O SER A 22 -9.140 -12.105 0.970 1.00 0.00 O ATOM 336 CB SER A 22 -11.477 -12.516 3.025 1.00 0.00 C ATOM 337 OG SER A 22 -12.072 -13.186 4.127 1.00 0.00 O ATOM 0 H SER A 22 -8.742 -13.628 2.731 1.00 0.00 H new ATOM 0 HA SER A 22 -11.420 -14.270 1.786 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.787 -11.754 3.389 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.247 -12.000 2.451 1.00 0.00 H new ATOM 0 HG SER A 22 -11.391 -13.363 4.809 1.00 0.00 H new ATOM 343 N PRO A 23 -10.883 -12.889 -0.240 1.00 0.00 N ATOM 344 CA PRO A 23 -10.474 -12.283 -1.515 1.00 0.00 C ATOM 345 C PRO A 23 -10.261 -10.776 -1.422 1.00 0.00 C ATOM 346 O PRO A 23 -9.532 -10.197 -2.224 1.00 0.00 O ATOM 347 CB PRO A 23 -11.644 -12.598 -2.453 1.00 0.00 C ATOM 348 CG PRO A 23 -12.291 -13.801 -1.863 1.00 0.00 C ATOM 349 CD PRO A 23 -12.137 -13.657 -0.378 1.00 0.00 C ATOM 0 HA PRO A 23 -9.515 -12.677 -1.851 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.341 -11.762 -2.510 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.296 -12.793 -3.467 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -13.343 -13.858 -2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.816 -14.715 -2.219 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.982 -13.130 0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.071 -14.627 0.116 1.00 0.00 H new ATOM 357 N GLN A 24 -10.887 -10.153 -0.427 1.00 0.00 N ATOM 358 CA GLN A 24 -10.836 -8.705 -0.268 1.00 0.00 C ATOM 359 C GLN A 24 -9.410 -8.227 -0.026 1.00 0.00 C ATOM 360 O GLN A 24 -9.003 -7.190 -0.548 1.00 0.00 O ATOM 361 CB GLN A 24 -11.719 -8.258 0.897 1.00 0.00 C ATOM 362 CG GLN A 24 -13.174 -8.673 0.764 1.00 0.00 C ATOM 363 CD GLN A 24 -14.060 -8.028 1.808 1.00 0.00 C ATOM 364 OE1 GLN A 24 -13.622 -7.728 2.918 1.00 0.00 O ATOM 365 NE2 GLN A 24 -15.317 -7.815 1.459 1.00 0.00 N ATOM 0 H GLN A 24 -11.438 -10.633 0.284 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.205 -8.263 -1.194 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.317 -8.670 1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.668 -7.173 0.983 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.535 -8.406 -0.229 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -13.248 -9.757 0.849 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -15.640 -8.079 0.528 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.964 -7.387 2.121 1.00 0.00 H new ATOM 374 N GLN A 25 -8.652 -9.003 0.747 1.00 0.00 N ATOM 375 CA GLN A 25 -7.298 -8.616 1.126 1.00 0.00 C ATOM 376 C GLN A 25 -6.448 -8.349 -0.110 1.00 0.00 C ATOM 377 O GLN A 25 -5.812 -7.303 -0.223 1.00 0.00 O ATOM 378 CB GLN A 25 -6.645 -9.710 1.979 1.00 0.00 C ATOM 379 CG GLN A 25 -5.285 -9.316 2.538 1.00 0.00 C ATOM 380 CD GLN A 25 -4.619 -10.430 3.329 1.00 0.00 C ATOM 381 OE1 GLN A 25 -4.859 -11.674 2.941 1.00 0.00 O flip ATOM 382 NE2 GLN A 25 -3.874 -10.168 4.274 1.00 0.00 N flip ATOM 0 H GLN A 25 -8.954 -9.902 1.122 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.361 -7.700 1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.310 -9.960 2.806 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -6.534 -10.611 1.376 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.632 -9.022 1.716 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.402 -8.443 3.180 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.714 -9.197 4.543 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.417 -10.922 4.787 1.00 0.00 H new ATOM 391 N GLN A 26 -6.426 -9.296 -1.030 1.00 0.00 N ATOM 392 CA GLN A 26 -5.657 -9.138 -2.254 1.00 0.00 C ATOM 393 C GLN A 26 -6.362 -8.213 -3.249 1.00 0.00 C ATOM 394 O GLN A 26 -5.765 -7.267 -3.762 1.00 0.00 O ATOM 395 CB GLN A 26 -5.392 -10.497 -2.912 1.00 0.00 C ATOM 396 CG GLN A 26 -4.471 -11.411 -2.109 1.00 0.00 C ATOM 397 CD GLN A 26 -5.144 -12.036 -0.898 1.00 0.00 C ATOM 398 OE1 GLN A 26 -6.429 -12.345 -1.011 1.00 0.00 O flip ATOM 399 NE2 GLN A 26 -4.502 -12.275 0.119 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.929 -10.180 -0.955 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.706 -8.683 -1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.344 -11.005 -3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.954 -10.332 -3.896 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.102 -12.204 -2.759 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.603 -10.840 -1.778 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.515 -12.023 0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.955 -12.726 0.914 1.00 0.00 H new ATOM 408 N GLN A 27 -7.639 -8.488 -3.501 1.00 0.00 N ATOM 409 CA GLN A 27 -8.371 -7.825 -4.578 1.00 0.00 C ATOM 410 C GLN A 27 -8.656 -6.352 -4.283 1.00 0.00 C ATOM 411 O GLN A 27 -8.278 -5.470 -5.055 1.00 0.00 O ATOM 412 CB GLN A 27 -9.692 -8.557 -4.834 1.00 0.00 C ATOM 413 CG GLN A 27 -10.309 -8.240 -6.186 1.00 0.00 C ATOM 414 CD GLN A 27 -9.442 -8.717 -7.332 1.00 0.00 C ATOM 415 OE1 GLN A 27 -8.568 -7.994 -7.810 1.00 0.00 O ATOM 416 NE2 GLN A 27 -9.681 -9.938 -7.785 1.00 0.00 N ATOM 0 H GLN A 27 -8.189 -9.166 -2.974 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.736 -7.862 -5.463 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.522 -9.631 -4.764 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.402 -8.295 -4.049 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.291 -8.708 -6.255 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.462 -7.164 -6.271 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.415 -10.505 -7.360 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.131 -10.312 -8.558 1.00 0.00 H new ATOM 425 N GLN A 28 -9.300 -6.088 -3.153 1.00 0.00 N ATOM 426 CA GLN A 28 -9.809 -4.753 -2.860 1.00 0.00 C ATOM 427 C GLN A 28 -8.683 -3.784 -2.521 1.00 0.00 C ATOM 428 O GLN A 28 -8.665 -2.651 -3.002 1.00 0.00 O ATOM 429 CB GLN A 28 -10.824 -4.809 -1.719 1.00 0.00 C ATOM 430 CG GLN A 28 -11.529 -3.488 -1.457 1.00 0.00 C ATOM 431 CD GLN A 28 -12.304 -2.987 -2.661 1.00 0.00 C ATOM 432 OE1 GLN A 28 -11.783 -2.241 -3.493 1.00 0.00 O ATOM 433 NE2 GLN A 28 -13.558 -3.395 -2.761 1.00 0.00 N ATOM 0 H GLN A 28 -9.482 -6.779 -2.425 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.304 -4.384 -3.758 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.571 -5.569 -1.947 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.315 -5.125 -0.808 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.211 -3.606 -0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.792 -2.739 -1.168 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.952 -4.012 -2.051 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.132 -3.092 -3.548 1.00 0.00 H new ATOM 442 N VAL A 29 -7.742 -4.237 -1.701 1.00 0.00 N ATOM 443 CA VAL A 29 -6.635 -3.390 -1.263 1.00 0.00 C ATOM 444 C VAL A 29 -5.823 -2.897 -2.459 1.00 0.00 C ATOM 445 O VAL A 29 -5.405 -1.740 -2.499 1.00 0.00 O ATOM 446 CB VAL A 29 -5.713 -4.136 -0.273 1.00 0.00 C ATOM 447 CG1 VAL A 29 -4.496 -3.294 0.089 1.00 0.00 C ATOM 448 CG2 VAL A 29 -6.489 -4.514 0.981 1.00 0.00 C ATOM 0 H VAL A 29 -7.722 -5.185 -1.325 1.00 0.00 H new ATOM 0 HA VAL A 29 -7.066 -2.530 -0.749 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.358 -5.045 -0.759 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.866 -3.846 0.787 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.927 -3.070 -0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.822 -2.363 0.553 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.830 -5.039 1.672 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.871 -3.612 1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.323 -5.162 0.711 1.00 0.00 H new ATOM 458 N LEU A 30 -5.635 -3.770 -3.442 1.00 0.00 N ATOM 459 CA LEU A 30 -4.910 -3.415 -4.656 1.00 0.00 C ATOM 460 C LEU A 30 -5.642 -2.306 -5.410 1.00 0.00 C ATOM 461 O LEU A 30 -5.023 -1.370 -5.918 1.00 0.00 O ATOM 462 CB LEU A 30 -4.754 -4.645 -5.555 1.00 0.00 C ATOM 463 CG LEU A 30 -3.972 -4.417 -6.851 1.00 0.00 C ATOM 464 CD1 LEU A 30 -2.513 -4.105 -6.548 1.00 0.00 C ATOM 465 CD2 LEU A 30 -4.082 -5.632 -7.761 1.00 0.00 C ATOM 0 H LEU A 30 -5.976 -4.731 -3.422 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.921 -3.052 -4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.258 -5.430 -4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.747 -5.016 -5.810 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.405 -3.560 -7.368 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.973 -3.946 -7.482 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.453 -3.205 -5.936 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.067 -4.941 -6.009 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.520 -5.452 -8.678 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.676 -6.506 -7.252 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.129 -5.809 -8.006 1.00 0.00 H new ATOM 477 N ASN A 31 -6.965 -2.415 -5.465 1.00 0.00 N ATOM 478 CA ASN A 31 -7.794 -1.430 -6.153 1.00 0.00 C ATOM 479 C ASN A 31 -7.763 -0.088 -5.435 1.00 0.00 C ATOM 480 O ASN A 31 -7.648 0.962 -6.067 1.00 0.00 O ATOM 481 CB ASN A 31 -9.246 -1.906 -6.246 1.00 0.00 C ATOM 482 CG ASN A 31 -9.423 -3.171 -7.066 1.00 0.00 C ATOM 483 OD1 ASN A 31 -8.608 -3.351 -8.092 1.00 0.00 O flip ATOM 484 ND2 ASN A 31 -10.311 -3.977 -6.790 1.00 0.00 N flip ATOM 0 H ASN A 31 -7.489 -3.179 -5.039 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.384 -1.312 -7.156 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.627 -2.080 -5.240 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.852 -1.112 -6.684 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.923 -3.808 -5.991 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.435 -4.814 -7.360 1.00 0.00 H new ATOM 491 N ILE A 32 -7.881 -0.126 -4.112 1.00 0.00 N ATOM 492 CA ILE A 32 -7.887 1.090 -3.312 1.00 0.00 C ATOM 493 C ILE A 32 -6.545 1.803 -3.406 1.00 0.00 C ATOM 494 O ILE A 32 -6.486 3.025 -3.542 1.00 0.00 O ATOM 495 CB ILE A 32 -8.227 0.791 -1.836 1.00 0.00 C ATOM 496 CG1 ILE A 32 -9.615 0.151 -1.739 1.00 0.00 C ATOM 497 CG2 ILE A 32 -8.164 2.065 -1.005 1.00 0.00 C ATOM 498 CD1 ILE A 32 -10.020 -0.219 -0.329 1.00 0.00 C ATOM 0 H ILE A 32 -7.974 -0.987 -3.572 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.662 1.743 -3.713 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.491 0.091 -1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -10.352 0.841 -2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.636 -0.745 -2.360 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -8.407 1.835 0.032 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.160 2.485 -1.058 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.881 2.789 -1.393 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.014 -0.666 -0.341 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.305 -0.934 0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.033 0.676 0.293 1.00 0.00 H new ATOM 510 N LEU A 33 -5.468 1.031 -3.359 1.00 0.00 N ATOM 511 CA LEU A 33 -4.127 1.576 -3.515 1.00 0.00 C ATOM 512 C LEU A 33 -3.968 2.256 -4.871 1.00 0.00 C ATOM 513 O LEU A 33 -3.287 3.272 -4.988 1.00 0.00 O ATOM 514 CB LEU A 33 -3.081 0.470 -3.349 1.00 0.00 C ATOM 515 CG LEU A 33 -2.737 0.111 -1.904 1.00 0.00 C ATOM 516 CD1 LEU A 33 -1.807 -1.091 -1.859 1.00 0.00 C ATOM 517 CD2 LEU A 33 -2.098 1.304 -1.212 1.00 0.00 C ATOM 0 H LEU A 33 -5.498 0.022 -3.214 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.973 2.326 -2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.441 -0.427 -3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.167 0.777 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.656 -0.150 -1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.573 -1.332 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.294 -1.946 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.886 -0.859 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.856 1.041 -0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.186 1.585 -1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.793 2.143 -1.218 1.00 0.00 H new ATOM 529 N LYS A 34 -4.623 1.706 -5.886 1.00 0.00 N ATOM 530 CA LYS A 34 -4.555 2.261 -7.234 1.00 0.00 C ATOM 531 C LYS A 34 -5.134 3.675 -7.278 1.00 0.00 C ATOM 532 O LYS A 34 -4.691 4.514 -8.063 1.00 0.00 O ATOM 533 CB LYS A 34 -5.293 1.346 -8.220 1.00 0.00 C ATOM 534 CG LYS A 34 -5.311 1.861 -9.653 1.00 0.00 C ATOM 535 CD LYS A 34 -5.905 0.831 -10.600 1.00 0.00 C ATOM 536 CE LYS A 34 -5.948 1.334 -12.035 1.00 0.00 C ATOM 537 NZ LYS A 34 -6.947 2.418 -12.223 1.00 0.00 N ATOM 0 H LYS A 34 -5.208 0.875 -5.802 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.506 2.321 -7.526 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.825 0.362 -8.205 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.320 1.216 -7.879 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.891 2.783 -9.704 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.296 2.105 -9.967 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.316 -0.085 -10.555 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.914 0.578 -10.274 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.961 1.699 -12.319 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.185 0.505 -12.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.001 2.670 -13.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.879 2.091 -11.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.661 3.253 -11.672 1.00 0.00 H new ATOM 551 N SER A 35 -6.111 3.946 -6.422 1.00 0.00 N ATOM 552 CA SER A 35 -6.729 5.264 -6.366 1.00 0.00 C ATOM 553 C SER A 35 -6.012 6.173 -5.363 1.00 0.00 C ATOM 554 O SER A 35 -6.393 7.327 -5.169 1.00 0.00 O ATOM 555 CB SER A 35 -8.217 5.133 -6.021 1.00 0.00 C ATOM 556 OG SER A 35 -8.436 4.124 -5.049 1.00 0.00 O ATOM 0 H SER A 35 -6.492 3.272 -5.758 1.00 0.00 H new ATOM 0 HA SER A 35 -6.638 5.727 -7.348 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.591 6.087 -5.648 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.782 4.900 -6.923 1.00 0.00 H new ATOM 0 HG SER A 35 -7.661 4.071 -4.452 1.00 0.00 H new ATOM 562 N ASN A 36 -4.963 5.651 -4.739 1.00 0.00 N ATOM 563 CA ASN A 36 -4.155 6.427 -3.803 1.00 0.00 C ATOM 564 C ASN A 36 -2.684 6.324 -4.182 1.00 0.00 C ATOM 565 O ASN A 36 -1.918 5.579 -3.564 1.00 0.00 O ATOM 566 CB ASN A 36 -4.372 5.955 -2.362 1.00 0.00 C ATOM 567 CG ASN A 36 -5.715 6.392 -1.807 1.00 0.00 C ATOM 568 OD1 ASN A 36 -6.717 5.688 -1.929 1.00 0.00 O ATOM 569 ND2 ASN A 36 -5.744 7.565 -1.189 1.00 0.00 N ATOM 0 H ASN A 36 -4.650 4.688 -4.865 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.466 7.470 -3.861 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.302 4.868 -2.324 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.575 6.348 -1.730 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.618 7.912 -0.795 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.892 8.120 -1.108 1.00 0.00 H new ATOM 576 N PRO A 37 -2.273 7.096 -5.201 1.00 0.00 N ATOM 577 CA PRO A 37 -0.944 6.990 -5.811 1.00 0.00 C ATOM 578 C PRO A 37 0.199 7.177 -4.821 1.00 0.00 C ATOM 579 O PRO A 37 1.280 6.632 -5.019 1.00 0.00 O ATOM 580 CB PRO A 37 -0.927 8.105 -6.864 1.00 0.00 C ATOM 581 CG PRO A 37 -2.055 9.011 -6.501 1.00 0.00 C ATOM 582 CD PRO A 37 -3.084 8.146 -5.841 1.00 0.00 C ATOM 0 HA PRO A 37 -0.787 5.992 -6.221 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.023 8.639 -6.856 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.056 7.700 -7.867 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.720 9.801 -5.829 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.464 9.498 -7.386 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.672 8.703 -5.111 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.785 7.730 -6.564 1.00 0.00 H new ATOM 590 N GLN A 38 -0.036 7.937 -3.760 1.00 0.00 N ATOM 591 CA GLN A 38 0.999 8.192 -2.764 1.00 0.00 C ATOM 592 C GLN A 38 1.450 6.896 -2.089 1.00 0.00 C ATOM 593 O GLN A 38 2.636 6.573 -2.076 1.00 0.00 O ATOM 594 CB GLN A 38 0.500 9.178 -1.707 1.00 0.00 C ATOM 595 CG GLN A 38 1.480 9.391 -0.564 1.00 0.00 C ATOM 596 CD GLN A 38 0.987 10.395 0.457 1.00 0.00 C ATOM 597 OE1 GLN A 38 0.222 11.381 0.009 1.00 0.00 O flip ATOM 598 NE2 GLN A 38 1.304 10.293 1.642 1.00 0.00 N flip ATOM 0 H GLN A 38 -0.931 8.387 -3.566 1.00 0.00 H new ATOM 0 HA GLN A 38 1.853 8.627 -3.283 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.296 10.137 -2.184 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.445 8.816 -1.302 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.665 8.438 -0.069 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.434 9.730 -0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.895 9.519 1.947 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.976 10.982 2.319 1.00 0.00 H new ATOM 607 N LEU A 39 0.496 6.149 -1.543 1.00 0.00 N ATOM 608 CA LEU A 39 0.812 4.931 -0.809 1.00 0.00 C ATOM 609 C LEU A 39 1.199 3.827 -1.786 1.00 0.00 C ATOM 610 O LEU A 39 2.117 3.048 -1.530 1.00 0.00 O ATOM 611 CB LEU A 39 -0.390 4.507 0.047 1.00 0.00 C ATOM 612 CG LEU A 39 -0.056 3.843 1.391 1.00 0.00 C ATOM 613 CD1 LEU A 39 0.631 2.500 1.191 1.00 0.00 C ATOM 614 CD2 LEU A 39 0.817 4.765 2.229 1.00 0.00 C ATOM 0 H LEU A 39 -0.499 6.366 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 39 1.656 5.117 -0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.002 5.388 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.001 3.817 -0.535 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.992 3.662 1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.854 2.057 2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.026 1.835 0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.559 2.645 0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.047 4.284 3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.744 4.974 1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.287 5.699 2.415 1.00 0.00 H new ATOM 626 N MET A 40 0.506 3.789 -2.916 1.00 0.00 N ATOM 627 CA MET A 40 0.750 2.784 -3.943 1.00 0.00 C ATOM 628 C MET A 40 2.173 2.888 -4.474 1.00 0.00 C ATOM 629 O MET A 40 2.864 1.882 -4.626 1.00 0.00 O ATOM 630 CB MET A 40 -0.247 2.963 -5.085 1.00 0.00 C ATOM 631 CG MET A 40 -0.283 1.815 -6.079 1.00 0.00 C ATOM 632 SD MET A 40 -0.465 0.207 -5.287 1.00 0.00 S ATOM 633 CE MET A 40 -1.097 -0.773 -6.648 1.00 0.00 C ATOM 0 H MET A 40 -0.237 4.449 -3.146 1.00 0.00 H new ATOM 0 HA MET A 40 0.621 1.796 -3.500 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.244 3.092 -4.663 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.006 3.882 -5.620 1.00 0.00 H new ATOM 0 HG2 MET A 40 -1.109 1.968 -6.773 1.00 0.00 H new ATOM 0 HG3 MET A 40 0.634 1.822 -6.668 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.703 -1.787 -6.580 1.00 0.00 H new ATOM 0 HE2 MET A 40 -2.186 -0.802 -6.601 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.787 -0.326 -7.593 1.00 0.00 H new ATOM 643 N ALA A 41 2.603 4.117 -4.746 1.00 0.00 N ATOM 644 CA ALA A 41 3.956 4.368 -5.232 1.00 0.00 C ATOM 645 C ALA A 41 4.992 3.854 -4.242 1.00 0.00 C ATOM 646 O ALA A 41 5.969 3.216 -4.630 1.00 0.00 O ATOM 647 CB ALA A 41 4.167 5.853 -5.493 1.00 0.00 C ATOM 0 H ALA A 41 2.033 4.956 -4.638 1.00 0.00 H new ATOM 0 HA ALA A 41 4.081 3.829 -6.171 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.182 6.018 -5.855 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.454 6.195 -6.243 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.016 6.410 -4.568 1.00 0.00 H new ATOM 653 N ALA A 42 4.764 4.126 -2.962 1.00 0.00 N ATOM 654 CA ALA A 42 5.675 3.687 -1.914 1.00 0.00 C ATOM 655 C ALA A 42 5.697 2.167 -1.815 1.00 0.00 C ATOM 656 O ALA A 42 6.753 1.561 -1.627 1.00 0.00 O ATOM 657 CB ALA A 42 5.279 4.305 -0.579 1.00 0.00 C ATOM 0 H ALA A 42 3.955 4.649 -2.626 1.00 0.00 H new ATOM 0 HA ALA A 42 6.680 4.022 -2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.968 3.969 0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.320 5.392 -0.655 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.265 3.997 -0.322 1.00 0.00 H new ATOM 663 N PHE A 43 4.528 1.558 -1.959 1.00 0.00 N ATOM 664 CA PHE A 43 4.397 0.112 -1.887 1.00 0.00 C ATOM 665 C PHE A 43 5.108 -0.560 -3.060 1.00 0.00 C ATOM 666 O PHE A 43 5.795 -1.563 -2.886 1.00 0.00 O ATOM 667 CB PHE A 43 2.917 -0.286 -1.852 1.00 0.00 C ATOM 668 CG PHE A 43 2.686 -1.767 -1.749 1.00 0.00 C ATOM 669 CD1 PHE A 43 3.154 -2.486 -0.659 1.00 0.00 C ATOM 670 CD2 PHE A 43 2.002 -2.443 -2.748 1.00 0.00 C ATOM 671 CE1 PHE A 43 2.941 -3.849 -0.567 1.00 0.00 C ATOM 672 CE2 PHE A 43 1.788 -3.806 -2.658 1.00 0.00 C ATOM 673 CZ PHE A 43 2.259 -4.509 -1.569 1.00 0.00 C ATOM 0 H PHE A 43 3.650 2.050 -2.128 1.00 0.00 H new ATOM 0 HA PHE A 43 4.871 -0.230 -0.967 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.439 0.206 -1.005 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.430 0.086 -2.753 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.691 -1.975 0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.633 -1.899 -3.605 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.308 -4.397 0.288 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.251 -4.321 -3.441 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.094 -5.574 -1.500 1.00 0.00 H new ATOM 683 N ILE A 44 4.942 0.002 -4.254 1.00 0.00 N ATOM 684 CA ILE A 44 5.605 -0.523 -5.445 1.00 0.00 C ATOM 685 C ILE A 44 7.110 -0.276 -5.371 1.00 0.00 C ATOM 686 O ILE A 44 7.909 -1.107 -5.796 1.00 0.00 O ATOM 687 CB ILE A 44 5.032 0.108 -6.739 1.00 0.00 C ATOM 688 CG1 ILE A 44 3.536 -0.203 -6.865 1.00 0.00 C ATOM 689 CG2 ILE A 44 5.786 -0.398 -7.961 1.00 0.00 C ATOM 690 CD1 ILE A 44 2.877 0.451 -8.062 1.00 0.00 C ATOM 0 H ILE A 44 4.355 0.819 -4.423 1.00 0.00 H new ATOM 0 HA ILE A 44 5.418 -1.596 -5.478 1.00 0.00 H new ATOM 0 HB ILE A 44 5.159 1.189 -6.682 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.403 -1.283 -6.933 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.028 0.124 -5.958 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.369 0.056 -8.860 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.839 -0.131 -7.875 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.690 -1.482 -8.025 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.820 0.186 -8.085 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.978 1.534 -7.986 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.358 0.105 -8.977 1.00 0.00 H new ATOM 702 N LYS A 45 7.488 0.868 -4.815 1.00 0.00 N ATOM 703 CA LYS A 45 8.893 1.213 -4.614 1.00 0.00 C ATOM 704 C LYS A 45 9.571 0.180 -3.720 1.00 0.00 C ATOM 705 O LYS A 45 10.634 -0.350 -4.050 1.00 0.00 O ATOM 706 CB LYS A 45 8.985 2.594 -3.959 1.00 0.00 C ATOM 707 CG LYS A 45 10.405 3.115 -3.782 1.00 0.00 C ATOM 708 CD LYS A 45 10.448 4.305 -2.832 1.00 0.00 C ATOM 709 CE LYS A 45 9.492 5.405 -3.268 1.00 0.00 C ATOM 710 NZ LYS A 45 9.417 6.509 -2.272 1.00 0.00 N ATOM 0 H LYS A 45 6.834 1.581 -4.491 1.00 0.00 H new ATOM 0 HA LYS A 45 9.397 1.226 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.422 3.307 -4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.502 2.552 -2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.041 2.318 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 45 10.810 3.407 -4.751 1.00 0.00 H new ATOM 0 HD2 LYS A 45 10.191 3.977 -1.825 1.00 0.00 H new ATOM 0 HD3 LYS A 45 11.463 4.700 -2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.815 5.806 -4.229 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.498 4.983 -3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.755 7.236 -2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.084 6.133 -1.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.360 6.930 -2.149 1.00 0.00 H new ATOM 724 N GLN A 46 8.924 -0.114 -2.599 1.00 0.00 N ATOM 725 CA GLN A 46 9.449 -1.050 -1.617 1.00 0.00 C ATOM 726 C GLN A 46 9.282 -2.490 -2.094 1.00 0.00 C ATOM 727 O GLN A 46 10.023 -3.386 -1.673 1.00 0.00 O ATOM 728 CB GLN A 46 8.732 -0.827 -0.283 1.00 0.00 C ATOM 729 CG GLN A 46 9.147 -1.782 0.825 1.00 0.00 C ATOM 730 CD GLN A 46 8.617 -1.352 2.177 1.00 0.00 C ATOM 731 OE1 GLN A 46 7.506 -1.712 2.570 1.00 0.00 O ATOM 732 NE2 GLN A 46 9.411 -0.576 2.900 1.00 0.00 N ATOM 0 H GLN A 46 8.022 0.290 -2.347 1.00 0.00 H new ATOM 0 HA GLN A 46 10.517 -0.874 -1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.917 0.195 0.048 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.658 -0.921 -0.443 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.783 -2.783 0.595 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.235 -1.840 0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 46 10.324 -0.301 2.537 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.110 -0.254 3.820 1.00 0.00 H new ATOM 741 N ARG A 47 8.310 -2.698 -2.979 1.00 0.00 N ATOM 742 CA ARG A 47 8.017 -4.021 -3.518 1.00 0.00 C ATOM 743 C ARG A 47 7.703 -4.999 -2.395 1.00 0.00 C ATOM 744 O ARG A 47 8.325 -6.059 -2.273 1.00 0.00 O ATOM 745 CB ARG A 47 9.180 -4.516 -4.380 1.00 0.00 C ATOM 746 CG ARG A 47 9.127 -3.990 -5.805 1.00 0.00 C ATOM 747 CD ARG A 47 10.487 -4.021 -6.475 1.00 0.00 C ATOM 748 NE ARG A 47 11.366 -2.968 -5.965 1.00 0.00 N ATOM 749 CZ ARG A 47 12.618 -2.775 -6.377 1.00 0.00 C ATOM 750 NH1 ARG A 47 13.148 -3.567 -7.304 1.00 0.00 N ATOM 751 NH2 ARG A 47 13.334 -1.780 -5.871 1.00 0.00 N ATOM 0 H ARG A 47 7.707 -1.958 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 47 7.135 -3.952 -4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.121 -4.212 -3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.172 -5.606 -4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 47 8.424 -4.587 -6.385 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.749 -2.968 -5.800 1.00 0.00 H new ATOM 0 HD2 ARG A 47 10.951 -4.994 -6.311 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.365 -3.903 -7.552 1.00 0.00 H new ATOM 0 HE ARG A 47 10.997 -2.342 -5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 47 12.596 -4.326 -7.703 1.00 0.00 H new ATOM 0 HH12 ARG A 47 14.107 -3.416 -7.617 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.926 -1.164 -5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 47 14.293 -1.631 -6.185 1.00 0.00 H new ATOM 765 N THR A 48 6.728 -4.608 -1.573 1.00 0.00 N ATOM 766 CA THR A 48 6.295 -5.387 -0.416 1.00 0.00 C ATOM 767 C THR A 48 7.362 -5.384 0.684 1.00 0.00 C ATOM 768 O THR A 48 7.162 -4.794 1.746 1.00 0.00 O ATOM 769 CB THR A 48 5.940 -6.838 -0.805 1.00 0.00 C ATOM 770 OG1 THR A 48 5.069 -6.837 -1.948 1.00 0.00 O ATOM 771 CG2 THR A 48 5.261 -7.563 0.353 1.00 0.00 C ATOM 0 H THR A 48 6.214 -3.735 -1.694 1.00 0.00 H new ATOM 0 HA THR A 48 5.394 -4.909 -0.031 1.00 0.00 H new ATOM 0 HB THR A 48 6.864 -7.362 -1.048 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.345 -6.192 -1.807 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.021 -8.583 0.053 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.932 -7.585 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.344 -7.039 0.623 1.00 0.00 H new