USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 453 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: B 19 LYS NZ :NH3+ -161:sc= -0.52 (180deg=-1.1) USER MOD Set 1.2: B 21 GLN : amide:sc= -5.33! C(o=-5.8!,f=-7.5!) USER MOD Set 2.1: B 14 ASN : amide:sc= -15.6! C(o=-19!,f=-31!) USER MOD Set 2.2: B 17 THR OG1 : rot 160:sc= -3.31! USER MOD Set 3.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: B 12 TYR OH : rot 15:sc= -0.631 USER MOD Set 4.1: A 14 ASN : amide:sc= -15.2! C(o=-19!,f=-32!) USER MOD Set 4.2: A 17 THR OG1 : rot 160:sc= -3.4! USER MOD Set 5.1: A 10 CYS SG : rot -89:sc= -8.67! USER MOD Set 5.2: B 10 CYS SG : rot -115:sc= -10.2! USER MOD Single : A 12 TYR OH : rot 15:sc= -0.58 USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0625) USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -110:sc= 0.0817 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 7.104 4.020 -13.592 1.00 0.00 N ATOM 26 CA LEU A 2 7.954 3.580 -12.498 1.00 0.00 C ATOM 27 C LEU A 2 9.273 2.973 -12.944 1.00 0.00 C ATOM 28 O LEU A 2 9.375 2.335 -13.994 1.00 0.00 O ATOM 29 CB LEU A 2 7.253 2.510 -11.714 1.00 0.00 C ATOM 30 CG LEU A 2 6.191 2.959 -10.736 1.00 0.00 C ATOM 31 CD1 LEU A 2 5.577 1.730 -10.135 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.773 3.831 -9.646 1.00 0.00 C ATOM 0 HA LEU A 2 8.158 4.479 -11.917 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.793 1.819 -12.420 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.005 1.947 -11.162 1.00 0.00 H new ATOM 0 HG LEU A 2 5.443 3.555 -11.260 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.805 2.020 -9.423 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.134 1.122 -10.924 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.346 1.153 -9.621 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.981 4.135 -8.962 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.531 3.271 -9.098 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.227 4.716 -10.092 1.00 0.00 H new ATOM 44 N PRO A 3 10.275 3.106 -12.071 1.00 0.00 N ATOM 45 CA PRO A 3 11.602 2.523 -12.247 1.00 0.00 C ATOM 46 C PRO A 3 11.532 1.025 -12.111 1.00 0.00 C ATOM 47 O PRO A 3 10.583 0.485 -11.541 1.00 0.00 O ATOM 48 CB PRO A 3 12.430 3.094 -11.113 1.00 0.00 C ATOM 49 CG PRO A 3 11.590 4.175 -10.551 1.00 0.00 C ATOM 50 CD PRO A 3 10.169 3.785 -10.791 1.00 0.00 C ATOM 0 HA PRO A 3 12.021 2.747 -13.228 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.654 2.335 -10.364 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.384 3.479 -11.473 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.782 4.300 -9.485 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.815 5.128 -11.029 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.784 3.131 -10.009 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.507 4.650 -10.837 1.00 0.00 H new ATOM 58 N PRO A 4 12.523 0.331 -12.638 1.00 0.00 N ATOM 59 CA PRO A 4 12.593 -1.110 -12.593 1.00 0.00 C ATOM 60 C PRO A 4 12.353 -1.699 -11.239 1.00 0.00 C ATOM 61 O PRO A 4 12.754 -1.158 -10.205 1.00 0.00 O ATOM 62 CB PRO A 4 13.965 -1.364 -13.090 1.00 0.00 C ATOM 63 CG PRO A 4 14.126 -0.303 -14.072 1.00 0.00 C ATOM 64 CD PRO A 4 13.677 0.872 -13.349 1.00 0.00 C ATOM 0 HA PRO A 4 11.808 -1.584 -13.182 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.707 -1.300 -12.294 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.061 -2.353 -13.537 1.00 0.00 H new ATOM 0 HG2 PRO A 4 15.162 -0.207 -14.398 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.527 -0.483 -14.964 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.438 1.255 -12.670 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.405 1.689 -14.017 1.00 0.00 H new ATOM 72 N GLY A 5 11.674 -2.823 -11.279 1.00 0.00 N ATOM 73 CA GLY A 5 11.331 -3.533 -10.086 1.00 0.00 C ATOM 74 C GLY A 5 10.223 -2.877 -9.259 1.00 0.00 C ATOM 75 O GLY A 5 9.614 -3.546 -8.426 1.00 0.00 O ATOM 0 H GLY A 5 11.349 -3.263 -12.140 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.019 -4.542 -10.355 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.222 -3.630 -9.466 1.00 0.00 H new ATOM 79 N TRP A 6 9.955 -1.575 -9.469 1.00 0.00 N ATOM 80 CA TRP A 6 8.926 -0.875 -8.707 1.00 0.00 C ATOM 81 C TRP A 6 7.529 -1.213 -9.194 1.00 0.00 C ATOM 82 O TRP A 6 7.305 -1.475 -10.378 1.00 0.00 O ATOM 83 CB TRP A 6 9.092 0.640 -8.824 1.00 0.00 C ATOM 84 CG TRP A 6 10.027 1.286 -7.875 1.00 0.00 C ATOM 85 CD1 TRP A 6 11.058 2.044 -8.234 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.997 1.307 -6.464 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.742 2.488 -7.151 1.00 0.00 N ATOM 88 CE2 TRP A 6 11.098 2.057 -6.036 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.175 0.762 -5.528 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.368 2.266 -4.700 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.440 0.969 -4.215 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.511 1.702 -3.808 1.00 0.00 C ATOM 0 H TRP A 6 10.438 -0.997 -10.157 1.00 0.00 H new ATOM 0 HA TRP A 6 9.046 -1.200 -7.673 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.425 0.868 -9.837 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.111 1.099 -8.700 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.317 2.276 -9.256 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.594 3.049 -7.170 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.322 0.172 -5.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.218 2.849 -4.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.783 0.541 -3.472 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.685 1.839 -2.751 1.00 0.00 H new ATOM 103 N GLU A 7 6.593 -1.143 -8.267 1.00 0.00 N ATOM 104 CA GLU A 7 5.189 -1.370 -8.556 1.00 0.00 C ATOM 105 C GLU A 7 4.350 -0.750 -7.450 1.00 0.00 C ATOM 106 O GLU A 7 4.531 -1.062 -6.270 1.00 0.00 O ATOM 107 CB GLU A 7 4.872 -2.864 -8.723 1.00 0.00 C ATOM 108 CG GLU A 7 5.229 -3.730 -7.515 1.00 0.00 C ATOM 109 CD GLU A 7 6.507 -4.540 -7.701 1.00 0.00 C ATOM 110 OE1 GLU A 7 6.993 -4.651 -8.848 1.00 0.00 O ATOM 111 OE2 GLU A 7 7.018 -5.071 -6.693 1.00 0.00 O ATOM 0 H GLU A 7 6.785 -0.926 -7.289 1.00 0.00 H new ATOM 0 HA GLU A 7 4.946 -0.895 -9.507 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.808 -2.975 -8.931 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.408 -3.240 -9.594 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.339 -3.090 -6.639 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.403 -4.412 -7.310 1.00 0.00 H new ATOM 118 N LYS A 8 3.452 0.150 -7.831 1.00 0.00 N ATOM 119 CA LYS A 8 2.614 0.832 -6.862 1.00 0.00 C ATOM 120 C LYS A 8 1.557 -0.132 -6.315 1.00 0.00 C ATOM 121 O LYS A 8 0.799 -0.733 -7.079 1.00 0.00 O ATOM 122 CB LYS A 8 1.923 2.063 -7.505 1.00 0.00 C ATOM 123 CG LYS A 8 1.335 3.024 -6.478 1.00 0.00 C ATOM 124 CD LYS A 8 0.407 4.039 -7.126 1.00 0.00 C ATOM 125 CE LYS A 8 0.039 5.156 -6.160 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.053 6.480 -6.839 1.00 0.00 N ATOM 0 H LYS A 8 3.288 0.421 -8.800 1.00 0.00 H new ATOM 0 HA LYS A 8 3.245 1.177 -6.043 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.646 2.597 -8.121 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.130 1.721 -8.169 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.787 2.460 -5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.142 3.545 -5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.888 4.463 -8.007 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.499 3.539 -7.467 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.915 4.925 -5.687 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.784 5.208 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.306 7.210 -6.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.865 6.714 -7.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.782 6.440 -7.580 1.00 0.00 H new ATOM 140 N ARG A 9 1.518 -0.278 -4.992 1.00 0.00 N ATOM 141 CA ARG A 9 0.561 -1.174 -4.339 1.00 0.00 C ATOM 142 C ARG A 9 -0.251 -0.428 -3.282 1.00 0.00 C ATOM 143 O ARG A 9 0.261 0.487 -2.640 1.00 0.00 O ATOM 144 CB ARG A 9 1.301 -2.348 -3.690 1.00 0.00 C ATOM 145 CG ARG A 9 0.420 -3.560 -3.426 1.00 0.00 C ATOM 146 CD ARG A 9 0.395 -4.507 -4.617 1.00 0.00 C ATOM 147 NE ARG A 9 1.698 -4.911 -5.031 1.00 0.00 N ATOM 148 CZ ARG A 9 2.356 -5.921 -4.502 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.968 -6.501 -3.368 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.408 -6.328 -5.134 1.00 0.00 N ATOM 0 H ARG A 9 2.139 0.213 -4.349 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.124 -1.552 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.128 -2.645 -4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.736 -2.015 -2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.785 -4.091 -2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.594 -3.231 -3.201 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.190 -5.390 -4.360 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.111 -4.021 -5.451 1.00 0.00 H new ATOM 0 HE ARG A 9 2.147 -4.386 -5.782 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.137 -6.164 -2.881 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.502 -7.282 -2.986 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.692 -5.870 -6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.954 -7.107 -4.767 1.00 0.00 H new ATOM 164 N CYS A 10 -1.517 -0.824 -3.101 1.00 0.00 N ATOM 165 CA CYS A 10 -2.379 -0.177 -2.109 1.00 0.00 C ATOM 166 C CYS A 10 -3.054 -1.188 -1.189 1.00 0.00 C ATOM 167 O CYS A 10 -3.916 -1.957 -1.620 1.00 0.00 O ATOM 168 CB CYS A 10 -3.446 0.696 -2.780 1.00 0.00 C ATOM 169 SG CYS A 10 -2.782 1.922 -3.953 1.00 0.00 S ATOM 0 H CYS A 10 -1.961 -1.580 -3.622 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.729 0.456 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.149 0.050 -3.306 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.010 1.218 -2.007 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.511 3.025 -3.321 1.00 0.00 H new ATOM 174 N PHE A 11 -2.678 -1.154 0.091 1.00 0.00 N ATOM 175 CA PHE A 11 -3.272 -2.038 1.083 1.00 0.00 C ATOM 176 C PHE A 11 -4.011 -1.223 2.144 1.00 0.00 C ATOM 177 O PHE A 11 -3.490 -0.227 2.648 1.00 0.00 O ATOM 178 CB PHE A 11 -2.220 -2.929 1.772 1.00 0.00 C ATOM 179 CG PHE A 11 -1.343 -2.197 2.753 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.786 -1.958 4.047 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.083 -1.757 2.390 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.985 -1.292 4.956 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.721 -1.090 3.297 1.00 0.00 C ATOM 184 CZ PHE A 11 0.269 -0.858 4.580 1.00 0.00 C ATOM 0 H PHE A 11 -1.966 -0.524 0.460 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.971 -2.686 0.554 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.730 -3.740 2.292 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.590 -3.386 1.009 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.767 -2.296 4.347 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.277 -1.936 1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.341 -1.112 5.960 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.703 -0.751 3.001 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.896 -0.337 5.289 1.00 0.00 H new ATOM 194 N TYR A 12 -5.204 -1.671 2.505 1.00 0.00 N ATOM 195 CA TYR A 12 -5.986 -1.012 3.537 1.00 0.00 C ATOM 196 C TYR A 12 -5.454 -1.426 4.898 1.00 0.00 C ATOM 197 O TYR A 12 -5.057 -2.576 5.076 1.00 0.00 O ATOM 198 CB TYR A 12 -7.461 -1.386 3.426 1.00 0.00 C ATOM 199 CG TYR A 12 -8.227 -0.381 2.596 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.770 0.735 3.179 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.431 -0.559 1.236 1.00 0.00 C ATOM 202 CE1 TYR A 12 -9.494 1.637 2.469 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.148 0.336 0.497 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.691 1.447 1.115 1.00 0.00 C ATOM 205 OH TYR A 12 -10.424 2.355 0.388 1.00 0.00 O ATOM 0 H TYR A 12 -5.652 -2.491 2.096 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.899 0.067 3.411 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.554 -2.375 2.978 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.898 -1.445 4.423 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.617 0.901 4.235 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.012 -1.428 0.750 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.915 2.501 2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.290 0.178 -0.562 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.530 3.180 0.906 1.00 0.00 H new ATOM 215 N PHE A 13 -5.447 -0.509 5.855 1.00 0.00 N ATOM 216 CA PHE A 13 -4.970 -0.833 7.199 1.00 0.00 C ATOM 217 C PHE A 13 -5.977 -0.393 8.234 1.00 0.00 C ATOM 218 O PHE A 13 -6.243 0.801 8.387 1.00 0.00 O ATOM 219 CB PHE A 13 -3.641 -0.168 7.501 1.00 0.00 C ATOM 220 CG PHE A 13 -2.917 -0.838 8.633 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.111 -1.924 8.379 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.038 -0.387 9.943 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.425 -2.546 9.392 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.358 -1.001 10.966 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.540 -2.083 10.693 1.00 0.00 C ATOM 0 H PHE A 13 -5.761 0.454 5.733 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.837 -1.914 7.238 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.015 -0.188 6.609 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.809 0.880 7.749 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.017 -2.292 7.368 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.675 0.458 10.159 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.796 -3.396 9.175 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.461 -0.641 11.979 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.994 -2.565 11.490 1.00 0.00 H new ATOM 235 N ASN A 14 -6.511 -1.355 8.964 1.00 0.00 N ATOM 236 CA ASN A 14 -7.455 -1.057 10.001 1.00 0.00 C ATOM 237 C ASN A 14 -6.718 -1.034 11.306 1.00 0.00 C ATOM 238 O ASN A 14 -6.650 -2.048 11.978 1.00 0.00 O ATOM 239 CB ASN A 14 -8.601 -2.068 10.099 1.00 0.00 C ATOM 240 CG ASN A 14 -8.200 -3.500 9.876 1.00 0.00 C ATOM 241 OD1 ASN A 14 -7.069 -3.785 9.541 1.00 0.00 O ATOM 242 ND2 ASN A 14 -9.152 -4.412 10.051 1.00 0.00 N ATOM 0 H ASN A 14 -6.301 -2.347 8.850 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.908 -0.095 9.763 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.058 -1.983 11.085 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.365 -1.802 9.369 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.945 -5.400 9.903 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.089 -4.124 10.333 1.00 0.00 H new ATOM 249 N ARG A 15 -6.136 0.103 11.645 1.00 0.00 N ATOM 250 CA ARG A 15 -5.362 0.217 12.865 1.00 0.00 C ATOM 251 C ARG A 15 -6.111 -0.314 14.102 1.00 0.00 C ATOM 252 O ARG A 15 -5.476 -0.555 15.132 1.00 0.00 O ATOM 253 CB ARG A 15 -4.844 1.643 13.045 1.00 0.00 C ATOM 254 CG ARG A 15 -4.536 2.013 14.481 1.00 0.00 C ATOM 255 CD ARG A 15 -3.954 3.418 14.582 1.00 0.00 C ATOM 256 NE ARG A 15 -2.732 3.567 13.789 1.00 0.00 N ATOM 257 CZ ARG A 15 -1.537 3.088 14.149 1.00 0.00 C ATOM 258 NH1 ARG A 15 -1.386 2.434 15.299 1.00 0.00 N ATOM 259 NH2 ARG A 15 -0.488 3.265 13.354 1.00 0.00 N ATOM 0 H ARG A 15 -6.186 0.959 11.092 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.493 -0.433 12.764 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.941 1.768 12.447 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.585 2.339 12.653 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.446 1.951 15.077 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.831 1.295 14.900 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.695 4.142 14.244 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.738 3.646 15.626 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.797 4.069 12.904 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.187 2.294 15.915 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.470 2.073 15.564 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.595 3.765 12.472 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.425 2.901 13.626 1.00 0.00 H new ATOM 273 N ILE A 16 -7.432 -0.585 14.002 1.00 0.00 N ATOM 274 CA ILE A 16 -8.143 -1.157 15.084 1.00 0.00 C ATOM 275 C ILE A 16 -7.633 -2.557 15.299 1.00 0.00 C ATOM 276 O ILE A 16 -7.187 -2.938 16.382 1.00 0.00 O ATOM 277 CB ILE A 16 -9.601 -1.236 14.757 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.250 0.139 14.826 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.202 -2.196 15.727 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.347 1.308 15.178 1.00 0.00 C ATOM 0 H ILE A 16 -7.994 -0.404 13.170 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.002 -0.544 15.974 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.763 -1.585 13.737 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.711 0.345 13.860 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.054 0.098 15.561 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.270 -2.290 15.531 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.725 -3.170 15.618 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.050 -1.830 16.742 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.932 2.228 15.194 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.904 1.143 16.160 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.556 1.394 14.433 1.00 0.00 H new ATOM 292 N THR A 17 -7.680 -3.291 14.203 1.00 0.00 N ATOM 293 CA THR A 17 -7.211 -4.641 14.145 1.00 0.00 C ATOM 294 C THR A 17 -5.871 -4.658 13.460 1.00 0.00 C ATOM 295 O THR A 17 -5.405 -5.700 12.996 1.00 0.00 O ATOM 296 CB THR A 17 -8.252 -5.491 13.442 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.048 -5.517 12.043 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.635 -4.973 13.751 1.00 0.00 C ATOM 0 H THR A 17 -8.054 -2.949 13.318 1.00 0.00 H new ATOM 0 HA THR A 17 -7.071 -5.063 15.140 1.00 0.00 H new ATOM 0 HB THR A 17 -8.153 -6.511 13.812 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.506 -6.294 11.660 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.376 -5.589 13.242 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.807 -5.013 14.827 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.723 -3.942 13.408 1.00 0.00 H new ATOM 306 N GLY A 18 -5.299 -3.442 13.374 1.00 0.00 N ATOM 307 CA GLY A 18 -4.052 -3.195 12.679 1.00 0.00 C ATOM 308 C GLY A 18 -3.853 -4.152 11.532 1.00 0.00 C ATOM 309 O GLY A 18 -2.728 -4.552 11.229 1.00 0.00 O ATOM 0 H GLY A 18 -5.705 -2.606 13.794 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.041 -2.171 12.305 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.221 -3.288 13.378 1.00 0.00 H new ATOM 313 N LYS A 19 -4.969 -4.555 10.916 1.00 0.00 N ATOM 314 CA LYS A 19 -4.928 -5.497 9.829 1.00 0.00 C ATOM 315 C LYS A 19 -4.689 -4.843 8.495 1.00 0.00 C ATOM 316 O LYS A 19 -4.925 -3.651 8.312 1.00 0.00 O ATOM 317 CB LYS A 19 -6.215 -6.269 9.776 1.00 0.00 C ATOM 318 CG LYS A 19 -6.145 -7.526 10.564 1.00 0.00 C ATOM 319 CD LYS A 19 -7.215 -8.524 10.150 1.00 0.00 C ATOM 320 CE LYS A 19 -6.697 -9.493 9.096 1.00 0.00 C ATOM 321 NZ LYS A 19 -5.772 -10.508 9.676 1.00 0.00 N ATOM 0 H LYS A 19 -5.905 -4.234 11.163 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.087 -6.163 10.022 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.026 -5.648 10.156 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.454 -6.505 8.739 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.161 -7.978 10.438 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.256 -7.295 11.623 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.552 -9.081 11.024 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.081 -7.989 9.760 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.539 -9.998 8.623 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.180 -8.936 8.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.590 -11.253 8.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.875 -10.051 9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.205 -10.929 10.523 1.00 0.00 H new ATOM 335 N ARG A 20 -4.228 -5.645 7.559 1.00 0.00 N ATOM 336 CA ARG A 20 -3.977 -5.155 6.226 1.00 0.00 C ATOM 337 C ARG A 20 -4.664 -5.984 5.168 1.00 0.00 C ATOM 338 O ARG A 20 -4.732 -7.213 5.244 1.00 0.00 O ATOM 339 CB ARG A 20 -2.497 -5.069 5.935 1.00 0.00 C ATOM 340 CG ARG A 20 -1.825 -6.415 5.697 1.00 0.00 C ATOM 341 CD ARG A 20 -1.455 -6.606 4.234 1.00 0.00 C ATOM 342 NE ARG A 20 -0.921 -7.943 3.972 1.00 0.00 N ATOM 343 CZ ARG A 20 0.326 -8.325 4.268 1.00 0.00 C ATOM 344 NH1 ARG A 20 1.180 -7.474 4.833 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.719 -9.565 3.996 1.00 0.00 N ATOM 0 H ARG A 20 -4.021 -6.634 7.698 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.400 -4.151 6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.347 -4.441 5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.003 -4.572 6.770 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.928 -6.488 6.312 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.493 -7.217 6.011 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.335 -6.439 3.613 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.716 -5.858 3.947 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.539 -8.627 3.536 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.885 -6.521 5.044 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.129 -7.776 5.055 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.070 -10.222 3.563 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.669 -9.860 4.220 1.00 0.00 H new ATOM 359 N GLN A 21 -5.181 -5.272 4.189 1.00 0.00 N ATOM 360 CA GLN A 21 -5.890 -5.860 3.084 1.00 0.00 C ATOM 361 C GLN A 21 -5.475 -5.180 1.788 1.00 0.00 C ATOM 362 O GLN A 21 -4.930 -4.087 1.816 1.00 0.00 O ATOM 363 CB GLN A 21 -7.360 -5.597 3.275 1.00 0.00 C ATOM 364 CG GLN A 21 -7.845 -5.719 4.686 1.00 0.00 C ATOM 365 CD GLN A 21 -9.036 -6.623 4.842 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.152 -6.214 4.276 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -8.953 -7.679 5.468 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.117 -4.255 4.142 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.672 -6.927 3.039 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.584 -4.593 2.915 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.922 -6.292 2.652 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.032 -6.093 5.309 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.102 -4.728 5.059 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.066 -7.954 5.889 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.772 -8.280 5.566 1.00 0.00 H new ATOM 376 N PHE A 22 -5.816 -5.774 0.660 1.00 0.00 N ATOM 377 CA PHE A 22 -5.559 -5.146 -0.635 1.00 0.00 C ATOM 378 C PHE A 22 -6.923 -4.703 -1.199 1.00 0.00 C ATOM 379 O PHE A 22 -7.161 -4.691 -2.409 1.00 0.00 O ATOM 380 CB PHE A 22 -4.890 -6.140 -1.575 1.00 0.00 C ATOM 381 CG PHE A 22 -3.458 -6.417 -1.220 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.482 -5.458 -1.425 1.00 0.00 C ATOM 383 CD2 PHE A 22 -3.088 -7.635 -0.680 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.171 -5.710 -1.099 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.779 -7.891 -0.354 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.823 -6.927 -0.565 1.00 0.00 C ATOM 0 H PHE A 22 -6.270 -6.686 0.607 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.891 -4.291 -0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.449 -7.076 -1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.937 -5.755 -2.594 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.753 -4.501 -1.846 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.838 -8.394 -0.513 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.417 -4.954 -1.262 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.502 -8.846 0.067 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.207 -7.127 -0.310 1.00 0.00 H new ATOM 396 N GLU A 23 -7.825 -4.427 -0.253 1.00 0.00 N ATOM 397 CA GLU A 23 -9.218 -4.073 -0.484 1.00 0.00 C ATOM 398 C GLU A 23 -9.716 -3.075 0.502 1.00 0.00 C ATOM 399 O GLU A 23 -9.156 -2.945 1.580 1.00 0.00 O ATOM 400 CB GLU A 23 -10.043 -5.337 -0.252 1.00 0.00 C ATOM 401 CG GLU A 23 -11.132 -5.192 0.821 1.00 0.00 C ATOM 402 CD GLU A 23 -11.877 -6.489 1.088 1.00 0.00 C ATOM 403 OE1 GLU A 23 -12.339 -7.122 0.115 1.00 0.00 O ATOM 404 OE2 GLU A 23 -12.005 -6.868 2.270 1.00 0.00 O ATOM 0 H GLU A 23 -7.587 -4.447 0.739 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.303 -3.659 -1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.512 -5.629 -1.192 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.372 -6.147 0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.677 -4.843 1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.844 -4.428 0.508 1.00 0.00 H new ATOM 411 N ARG A 24 -10.854 -2.479 0.150 1.00 0.00 N ATOM 412 CA ARG A 24 -11.558 -1.596 1.033 1.00 0.00 C ATOM 413 C ARG A 24 -12.648 -2.417 1.726 1.00 0.00 C ATOM 414 O ARG A 24 -13.781 -2.536 1.253 1.00 0.00 O ATOM 415 CB ARG A 24 -12.127 -0.414 0.306 1.00 0.00 C ATOM 416 CG ARG A 24 -12.989 0.391 1.221 1.00 0.00 C ATOM 417 CD ARG A 24 -14.071 1.141 0.465 1.00 0.00 C ATOM 418 NE ARG A 24 -13.841 2.583 0.430 1.00 0.00 N ATOM 419 CZ ARG A 24 -13.103 3.209 -0.491 1.00 0.00 C ATOM 420 NH1 ARG A 24 -12.512 2.525 -1.469 1.00 0.00 N ATOM 421 NH2 ARG A 24 -12.960 4.528 -0.439 1.00 0.00 N ATOM 0 H ARG A 24 -11.301 -2.605 -0.758 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.873 -1.180 1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.319 0.206 -0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.710 -0.752 -0.551 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.450 -0.267 1.958 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.371 1.101 1.771 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.125 0.761 -0.555 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.037 0.943 0.930 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.273 3.151 1.159 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.620 1.512 -1.521 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.951 3.014 -2.166 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.413 5.061 0.303 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.397 5.008 -1.141 1.00 0.00 H new ATOM 435 N PRO A 25 -12.245 -3.039 2.838 1.00 0.00 N ATOM 436 CA PRO A 25 -13.046 -3.937 3.675 1.00 0.00 C ATOM 437 C PRO A 25 -14.485 -3.546 3.839 1.00 0.00 C ATOM 438 O PRO A 25 -14.859 -2.373 3.779 1.00 0.00 O ATOM 439 CB PRO A 25 -12.342 -3.917 5.008 1.00 0.00 C ATOM 440 CG PRO A 25 -11.091 -3.125 4.810 1.00 0.00 C ATOM 441 CD PRO A 25 -10.903 -2.945 3.352 1.00 0.00 C ATOM 0 HA PRO A 25 -13.106 -4.919 3.207 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.972 -3.464 5.774 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.113 -4.929 5.342 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.166 -2.159 5.309 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.237 -3.643 5.246 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.448 -1.982 3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.255 -3.713 2.931 1.00 0.00 H new ATOM 449 N SER A 26 -15.283 -4.574 4.047 1.00 0.00 N ATOM 450 CA SER A 26 -16.686 -4.428 4.225 1.00 0.00 C ATOM 451 C SER A 26 -17.040 -3.961 5.603 1.00 0.00 C ATOM 452 O SER A 26 -16.314 -4.138 6.582 1.00 0.00 O ATOM 453 CB SER A 26 -17.416 -5.702 3.918 1.00 0.00 C ATOM 454 OG SER A 26 -17.199 -6.118 2.581 1.00 0.00 O ATOM 0 H SER A 26 -14.957 -5.539 4.095 1.00 0.00 H new ATOM 0 HA SER A 26 -17.002 -3.661 3.518 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.086 -6.485 4.601 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.483 -5.560 4.087 1.00 0.00 H new ATOM 0 HG SER A 26 -17.687 -6.951 2.414 1.00 0.00 H new ATOM 460 N ASP A 27 -18.173 -3.337 5.609 1.00 0.00 N ATOM 461 CA ASP A 27 -18.765 -2.744 6.766 1.00 0.00 C ATOM 462 C ASP A 27 -19.604 -3.740 7.574 1.00 0.00 C ATOM 463 O ASP A 27 -20.224 -4.635 6.959 1.00 0.00 O ATOM 464 CB ASP A 27 -19.574 -1.560 6.288 1.00 0.00 C ATOM 465 CG ASP A 27 -21.068 -1.683 6.538 1.00 0.00 C ATOM 466 OD1 ASP A 27 -21.774 -2.231 5.666 1.00 0.00 O ATOM 467 OD2 ASP A 27 -21.530 -1.233 7.608 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.630 -3.614 8.816 1.00 0.00 O ATOM 0 H ASP A 27 -18.738 -3.221 4.768 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.991 -2.418 7.460 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -19.207 -0.661 6.783 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -19.406 -1.427 5.219 1.00 0.00 H new ATOM 474 N LYS B 1 -16.929 5.176 3.250 1.00 0.00 N ATOM 475 CA LYS B 1 -15.805 4.222 3.031 1.00 0.00 C ATOM 476 C LYS B 1 -15.747 3.159 4.129 1.00 0.00 C ATOM 477 O LYS B 1 -16.482 3.237 5.116 1.00 0.00 O ATOM 478 CB LYS B 1 -14.490 5.012 2.981 1.00 0.00 C ATOM 479 CG LYS B 1 -14.107 5.667 4.302 1.00 0.00 C ATOM 480 CD LYS B 1 -12.642 5.430 4.635 1.00 0.00 C ATOM 481 CE LYS B 1 -11.917 6.727 4.935 1.00 0.00 C ATOM 482 NZ LYS B 1 -11.158 6.662 6.216 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.661 5.022 2.527 1.00 0.00 H new ATOM 0 H2 LYS B 1 -17.337 5.021 4.194 1.00 0.00 H new ATOM 0 H3 LYS B 1 -16.575 6.151 3.181 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.964 3.701 2.087 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.687 4.341 2.674 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -14.571 5.784 2.215 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -14.301 6.738 4.248 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -14.732 5.270 5.102 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -12.568 4.764 5.495 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -12.156 4.927 3.799 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -11.231 6.956 4.119 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -12.639 7.542 4.983 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -10.678 7.570 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -11.815 6.470 6.999 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -10.451 5.901 6.162 1.00 0.00 H new ATOM 498 N LEU B 2 -14.881 2.157 3.932 1.00 0.00 N ATOM 499 CA LEU B 2 -14.709 1.055 4.869 1.00 0.00 C ATOM 500 C LEU B 2 -14.753 1.451 6.370 1.00 0.00 C ATOM 501 O LEU B 2 -14.640 2.614 6.763 1.00 0.00 O ATOM 502 CB LEU B 2 -13.432 0.281 4.530 1.00 0.00 C ATOM 503 CG LEU B 2 -12.170 0.902 5.027 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.992 0.326 4.343 1.00 0.00 C ATOM 505 CD2 LEU B 2 -12.204 2.348 4.769 1.00 0.00 C ATOM 0 H LEU B 2 -14.279 2.094 3.111 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.581 0.413 4.740 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.513 -0.724 4.944 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -13.366 0.175 3.447 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.090 0.706 6.096 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -10.085 0.796 4.723 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.951 -0.747 4.530 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -11.071 0.504 3.271 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.283 2.804 5.131 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -12.299 2.524 3.698 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -13.056 2.790 5.286 1.00 0.00 H new ATOM 517 N PRO B 3 -14.933 0.405 7.185 1.00 0.00 N ATOM 518 CA PRO B 3 -15.039 0.416 8.659 1.00 0.00 C ATOM 519 C PRO B 3 -13.980 1.203 9.395 1.00 0.00 C ATOM 520 O PRO B 3 -12.932 1.548 8.856 1.00 0.00 O ATOM 521 CB PRO B 3 -14.888 -1.044 9.034 1.00 0.00 C ATOM 522 CG PRO B 3 -15.317 -1.794 7.830 1.00 0.00 C ATOM 523 CD PRO B 3 -15.044 -0.926 6.651 1.00 0.00 C ATOM 0 HA PRO B 3 -15.975 0.899 8.941 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.857 -1.279 9.299 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.505 -1.296 9.897 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.773 -2.735 7.749 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.377 -2.042 7.888 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -14.126 -1.226 6.145 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -15.848 -0.991 5.918 1.00 0.00 H new ATOM 531 N PRO B 4 -14.263 1.466 10.676 1.00 0.00 N ATOM 532 CA PRO B 4 -13.385 2.178 11.590 1.00 0.00 C ATOM 533 C PRO B 4 -12.014 1.595 11.677 1.00 0.00 C ATOM 534 O PRO B 4 -11.795 0.407 11.426 1.00 0.00 O ATOM 535 CB PRO B 4 -14.113 2.047 12.883 1.00 0.00 C ATOM 536 CG PRO B 4 -15.496 2.044 12.453 1.00 0.00 C ATOM 537 CD PRO B 4 -15.486 1.077 11.377 1.00 0.00 C ATOM 0 HA PRO B 4 -13.200 3.205 11.274 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.848 1.130 13.409 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.898 2.875 13.558 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.171 1.750 13.257 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.817 3.028 12.112 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.445 0.051 11.743 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.369 1.154 10.743 1.00 0.00 H new ATOM 545 N GLY B 5 -11.090 2.462 12.015 1.00 0.00 N ATOM 546 CA GLY B 5 -9.721 2.069 12.115 1.00 0.00 C ATOM 547 C GLY B 5 -9.056 1.864 10.759 1.00 0.00 C ATOM 548 O GLY B 5 -7.835 1.972 10.649 1.00 0.00 O ATOM 0 H GLY B 5 -11.270 3.444 12.224 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.171 2.828 12.671 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.656 1.144 12.688 1.00 0.00 H new ATOM 552 N TRP B 6 -9.856 1.569 9.720 1.00 0.00 N ATOM 553 CA TRP B 6 -9.337 1.349 8.390 1.00 0.00 C ATOM 554 C TRP B 6 -8.916 2.647 7.743 1.00 0.00 C ATOM 555 O TRP B 6 -9.507 3.704 7.979 1.00 0.00 O ATOM 556 CB TRP B 6 -10.397 0.734 7.485 1.00 0.00 C ATOM 557 CG TRP B 6 -10.541 -0.728 7.530 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.675 -1.366 7.805 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.583 -1.712 7.232 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.475 -2.718 7.822 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.185 -2.963 7.453 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.270 -1.665 6.834 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.479 -4.157 7.280 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.588 -2.831 6.653 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.174 -4.047 6.877 1.00 0.00 C ATOM 0 H TRP B 6 -10.870 1.480 9.793 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.483 0.680 8.502 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.360 1.178 7.739 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.175 1.022 6.457 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.623 -0.883 7.989 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.171 -3.422 8.068 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.783 -0.716 6.666 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -9.939 -5.118 7.455 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.560 -2.794 6.325 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.592 -4.945 6.732 1.00 0.00 H new ATOM 576 N GLU B 7 -7.935 2.540 6.875 1.00 0.00 N ATOM 577 CA GLU B 7 -7.462 3.674 6.117 1.00 0.00 C ATOM 578 C GLU B 7 -6.617 3.198 4.965 1.00 0.00 C ATOM 579 O GLU B 7 -5.470 2.776 5.139 1.00 0.00 O ATOM 580 CB GLU B 7 -6.685 4.670 6.968 1.00 0.00 C ATOM 581 CG GLU B 7 -5.680 4.037 7.923 1.00 0.00 C ATOM 582 CD GLU B 7 -4.696 5.043 8.487 1.00 0.00 C ATOM 583 OE1 GLU B 7 -4.991 5.632 9.549 1.00 0.00 O ATOM 584 OE2 GLU B 7 -3.630 5.243 7.867 1.00 0.00 O ATOM 0 H GLU B 7 -7.445 1.668 6.676 1.00 0.00 H new ATOM 0 HA GLU B 7 -8.339 4.202 5.741 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -6.156 5.358 6.308 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -7.393 5.264 7.547 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -6.216 3.559 8.743 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -5.132 3.253 7.400 1.00 0.00 H new ATOM 591 N LYS B 8 -7.215 3.254 3.790 1.00 0.00 N ATOM 592 CA LYS B 8 -6.553 2.818 2.566 1.00 0.00 C ATOM 593 C LYS B 8 -5.113 3.363 2.530 1.00 0.00 C ATOM 594 O LYS B 8 -4.892 4.549 2.784 1.00 0.00 O ATOM 595 CB LYS B 8 -7.314 3.341 1.318 1.00 0.00 C ATOM 596 CG LYS B 8 -6.921 2.635 0.021 1.00 0.00 C ATOM 597 CD LYS B 8 -6.830 3.613 -1.139 1.00 0.00 C ATOM 598 CE LYS B 8 -8.206 3.939 -1.701 1.00 0.00 C ATOM 599 NZ LYS B 8 -8.131 4.886 -2.849 1.00 0.00 N ATOM 0 H LYS B 8 -8.165 3.599 3.653 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.543 1.728 2.553 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.385 3.218 1.478 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -7.128 4.410 1.211 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.961 2.136 0.154 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.654 1.862 -0.210 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -6.345 4.530 -0.806 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -6.205 3.190 -1.925 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -8.694 3.019 -2.022 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -8.826 4.371 -0.915 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -9.090 5.081 -3.201 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -7.689 5.775 -2.538 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -7.562 4.464 -3.610 1.00 0.00 H new ATOM 613 N ARG B 9 -4.145 2.503 2.218 1.00 0.00 N ATOM 614 CA ARG B 9 -2.738 2.917 2.158 1.00 0.00 C ATOM 615 C ARG B 9 -2.083 2.434 0.865 1.00 0.00 C ATOM 616 O ARG B 9 -2.584 1.509 0.230 1.00 0.00 O ATOM 617 CB ARG B 9 -1.978 2.365 3.368 1.00 0.00 C ATOM 618 CG ARG B 9 -0.867 3.279 3.864 1.00 0.00 C ATOM 619 CD ARG B 9 -1.337 4.168 5.006 1.00 0.00 C ATOM 620 NE ARG B 9 -1.901 3.429 6.088 1.00 0.00 N ATOM 621 CZ ARG B 9 -1.191 2.881 7.051 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.131 2.754 6.971 1.00 0.00 N ATOM 623 NH2 ARG B 9 -1.840 2.463 8.088 1.00 0.00 N ATOM 0 H ARG B 9 -4.305 1.519 2.003 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.700 4.006 2.176 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.684 2.192 4.181 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.550 1.397 3.106 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -0.021 2.677 4.196 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.512 3.900 3.042 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -0.495 4.755 5.373 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.077 4.874 4.629 1.00 0.00 H new ATOM 0 HE ARG B 9 -2.915 3.319 6.117 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.626 3.087 6.144 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.649 2.324 7.737 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -2.854 2.566 8.131 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -1.338 2.030 8.863 1.00 0.00 H new ATOM 637 N CYS B 10 -0.966 3.060 0.472 1.00 0.00 N ATOM 638 CA CYS B 10 -0.270 2.662 -0.758 1.00 0.00 C ATOM 639 C CYS B 10 1.243 2.828 -0.658 1.00 0.00 C ATOM 640 O CYS B 10 1.751 3.942 -0.515 1.00 0.00 O ATOM 641 CB CYS B 10 -0.788 3.452 -1.969 1.00 0.00 C ATOM 642 SG CYS B 10 -2.604 3.563 -2.086 1.00 0.00 S ATOM 0 H CYS B 10 -0.531 3.831 0.978 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.484 1.602 -0.894 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.378 4.461 -1.930 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.407 2.988 -2.879 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.010 2.928 -3.145 1.00 0.00 H new ATOM 647 N PHE B 11 1.956 1.705 -0.778 1.00 0.00 N ATOM 648 CA PHE B 11 3.414 1.705 -0.747 1.00 0.00 C ATOM 649 C PHE B 11 3.964 1.157 -2.065 1.00 0.00 C ATOM 650 O PHE B 11 3.473 0.150 -2.581 1.00 0.00 O ATOM 651 CB PHE B 11 3.959 0.854 0.419 1.00 0.00 C ATOM 652 CG PHE B 11 3.799 -0.625 0.215 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.779 -1.349 -0.461 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.682 -1.296 0.698 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.644 -2.719 -0.650 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.542 -2.666 0.513 1.00 0.00 C ATOM 657 CZ PHE B 11 3.525 -3.378 -0.161 1.00 0.00 C ATOM 0 H PHE B 11 1.541 0.781 -0.898 1.00 0.00 H new ATOM 0 HA PHE B 11 3.739 2.735 -0.603 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.016 1.080 0.559 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.447 1.142 1.337 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.652 -0.840 -0.842 1.00 0.00 H new ATOM 0 HD2 PHE B 11 1.914 -0.747 1.223 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.409 -3.270 -1.177 1.00 0.00 H new ATOM 0 HE2 PHE B 11 1.669 -3.176 0.893 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.419 -4.443 -0.305 1.00 0.00 H new ATOM 667 N TYR B 12 5.007 1.792 -2.580 1.00 0.00 N ATOM 668 CA TYR B 12 5.654 1.336 -3.797 1.00 0.00 C ATOM 669 C TYR B 12 6.620 0.227 -3.423 1.00 0.00 C ATOM 670 O TYR B 12 7.258 0.303 -2.372 1.00 0.00 O ATOM 671 CB TYR B 12 6.420 2.478 -4.484 1.00 0.00 C ATOM 672 CG TYR B 12 5.553 3.219 -5.476 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.461 2.808 -6.803 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.794 4.326 -5.084 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.661 3.466 -7.687 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.992 4.999 -5.967 1.00 0.00 C ATOM 677 CZ TYR B 12 3.920 4.569 -7.281 1.00 0.00 C ATOM 678 OH TYR B 12 3.115 5.232 -8.180 1.00 0.00 O ATOM 0 H TYR B 12 5.423 2.628 -2.170 1.00 0.00 H new ATOM 0 HA TYR B 12 4.898 0.978 -4.496 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.787 3.175 -3.730 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.293 2.074 -4.996 1.00 0.00 H new ATOM 0 HD1 TYR B 12 6.033 1.954 -7.136 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.841 4.659 -4.058 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.602 3.128 -8.711 1.00 0.00 H new ATOM 0 HE2 TYR B 12 3.422 5.856 -5.642 1.00 0.00 H new ATOM 0 HH TYR B 12 2.989 4.677 -8.978 1.00 0.00 H new ATOM 688 N PHE B 13 6.741 -0.791 -4.260 1.00 0.00 N ATOM 689 CA PHE B 13 7.674 -1.881 -3.976 1.00 0.00 C ATOM 690 C PHE B 13 8.566 -2.115 -5.167 1.00 0.00 C ATOM 691 O PHE B 13 8.099 -2.508 -6.236 1.00 0.00 O ATOM 692 CB PHE B 13 6.956 -3.176 -3.641 1.00 0.00 C ATOM 693 CG PHE B 13 7.835 -4.139 -2.895 1.00 0.00 C ATOM 694 CD1 PHE B 13 7.900 -4.085 -1.513 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.595 -5.105 -3.566 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.688 -4.971 -0.804 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.386 -5.995 -2.866 1.00 0.00 C ATOM 698 CZ PHE B 13 9.430 -5.937 -1.478 1.00 0.00 C ATOM 0 H PHE B 13 6.216 -0.890 -5.129 1.00 0.00 H new ATOM 0 HA PHE B 13 8.263 -1.582 -3.109 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.073 -2.955 -3.042 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.607 -3.644 -4.562 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.327 -3.340 -0.982 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.562 -5.155 -4.644 1.00 0.00 H new ATOM 0 HE1 PHE B 13 8.728 -4.914 0.274 1.00 0.00 H new ATOM 0 HE2 PHE B 13 9.969 -6.734 -3.396 1.00 0.00 H new ATOM 0 HZ PHE B 13 10.037 -6.638 -0.925 1.00 0.00 H new ATOM 708 N ASN B 14 9.853 -1.896 -4.975 1.00 0.00 N ATOM 709 CA ASN B 14 10.799 -2.110 -6.031 1.00 0.00 C ATOM 710 C ASN B 14 11.424 -3.465 -5.835 1.00 0.00 C ATOM 711 O ASN B 14 12.498 -3.560 -5.266 1.00 0.00 O ATOM 712 CB ASN B 14 11.906 -1.049 -6.085 1.00 0.00 C ATOM 713 CG ASN B 14 12.358 -0.533 -4.745 1.00 0.00 C ATOM 714 OD1 ASN B 14 11.769 -0.837 -3.728 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.410 0.280 -4.752 1.00 0.00 N ATOM 0 H ASN B 14 10.258 -1.571 -4.097 1.00 0.00 H new ATOM 0 HA ASN B 14 10.258 -2.042 -6.975 1.00 0.00 H new ATOM 0 HB2 ASN B 14 12.767 -1.470 -6.605 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.553 -0.208 -6.682 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.754 0.677 -3.877 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.873 0.507 -5.632 1.00 0.00 H new ATOM 722 N ARG B 15 10.729 -4.509 -6.266 1.00 0.00 N ATOM 723 CA ARG B 15 11.201 -5.873 -6.091 1.00 0.00 C ATOM 724 C ARG B 15 12.683 -6.060 -6.465 1.00 0.00 C ATOM 725 O ARG B 15 13.290 -7.045 -6.037 1.00 0.00 O ATOM 726 CB ARG B 15 10.287 -6.860 -6.820 1.00 0.00 C ATOM 727 CG ARG B 15 10.982 -8.137 -7.253 1.00 0.00 C ATOM 728 CD ARG B 15 10.060 -9.047 -8.057 1.00 0.00 C ATOM 729 NE ARG B 15 10.050 -8.698 -9.478 1.00 0.00 N ATOM 730 CZ ARG B 15 11.048 -8.970 -10.324 1.00 0.00 C ATOM 731 NH1 ARG B 15 12.140 -9.606 -9.903 1.00 0.00 N ATOM 732 NH2 ARG B 15 10.952 -8.607 -11.598 1.00 0.00 N ATOM 0 H ARG B 15 9.830 -4.434 -6.742 1.00 0.00 H new ATOM 0 HA ARG B 15 11.150 -6.091 -5.024 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.452 -7.116 -6.168 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.867 -6.370 -7.699 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.857 -7.887 -7.853 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.340 -8.671 -6.373 1.00 0.00 H new ATOM 0 HD2 ARG B 15 10.380 -10.082 -7.940 1.00 0.00 H new ATOM 0 HD3 ARG B 15 9.047 -8.980 -7.660 1.00 0.00 H new ATOM 0 HE ARG B 15 9.229 -8.217 -9.846 1.00 0.00 H new ATOM 0 HH11 ARG B 15 12.220 -9.890 -8.927 1.00 0.00 H new ATOM 0 HH12 ARG B 15 12.896 -9.809 -10.557 1.00 0.00 H new ATOM 0 HH21 ARG B 15 10.118 -8.122 -11.929 1.00 0.00 H new ATOM 0 HH22 ARG B 15 11.712 -8.813 -12.246 1.00 0.00 H new ATOM 746 N ILE B 16 13.307 -5.106 -7.187 1.00 0.00 N ATOM 747 CA ILE B 16 14.690 -5.203 -7.484 1.00 0.00 C ATOM 748 C ILE B 16 15.463 -5.081 -6.201 1.00 0.00 C ATOM 749 O ILE B 16 16.260 -5.942 -5.826 1.00 0.00 O ATOM 750 CB ILE B 16 15.098 -4.089 -8.393 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.584 -4.334 -9.805 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.586 -4.013 -8.333 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.814 -5.624 -10.037 1.00 0.00 C ATOM 0 H ILE B 16 12.848 -4.275 -7.559 1.00 0.00 H new ATOM 0 HA ILE B 16 14.891 -6.158 -7.970 1.00 0.00 H new ATOM 0 HB ILE B 16 14.667 -3.137 -8.083 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.941 -3.499 -10.083 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.436 -4.319 -10.485 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.936 -3.211 -8.983 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.899 -3.813 -7.308 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.012 -4.960 -8.664 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.503 -5.680 -11.080 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.452 -6.476 -9.803 1.00 0.00 H new ATOM 0 HD13 ILE B 16 12.934 -5.643 -9.395 1.00 0.00 H new ATOM 765 N THR B 17 15.150 -3.998 -5.520 1.00 0.00 N ATOM 766 CA THR B 17 15.714 -3.694 -4.244 1.00 0.00 C ATOM 767 C THR B 17 14.713 -4.061 -3.180 1.00 0.00 C ATOM 768 O THR B 17 14.812 -3.623 -2.033 1.00 0.00 O ATOM 769 CB THR B 17 16.108 -2.230 -4.219 1.00 0.00 C ATOM 770 OG1 THR B 17 15.045 -1.411 -3.777 1.00 0.00 O ATOM 771 CG2 THR B 17 16.558 -1.794 -5.593 1.00 0.00 C ATOM 0 H THR B 17 14.485 -3.300 -5.853 1.00 0.00 H new ATOM 0 HA THR B 17 16.619 -4.270 -4.051 1.00 0.00 H new ATOM 0 HB THR B 17 16.930 -2.118 -3.513 1.00 0.00 H new ATOM 0 HG1 THR B 17 15.401 -0.552 -3.468 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.839 -0.741 -5.567 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.416 -2.391 -5.901 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.744 -1.934 -6.304 1.00 0.00 H new ATOM 779 N GLY B 18 13.714 -4.846 -3.635 1.00 0.00 N ATOM 780 CA GLY B 18 12.586 -5.259 -2.826 1.00 0.00 C ATOM 781 C GLY B 18 12.249 -4.237 -1.773 1.00 0.00 C ATOM 782 O GLY B 18 11.813 -4.578 -0.673 1.00 0.00 O ATOM 0 H GLY B 18 13.683 -5.207 -4.589 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.719 -5.420 -3.467 1.00 0.00 H new ATOM 0 HA3 GLY B 18 12.811 -6.212 -2.348 1.00 0.00 H new ATOM 786 N LYS B 19 12.497 -2.969 -2.108 1.00 0.00 N ATOM 787 CA LYS B 19 12.263 -1.890 -1.190 1.00 0.00 C ATOM 788 C LYS B 19 10.833 -1.423 -1.189 1.00 0.00 C ATOM 789 O LYS B 19 10.080 -1.649 -2.133 1.00 0.00 O ATOM 790 CB LYS B 19 13.155 -0.734 -1.538 1.00 0.00 C ATOM 791 CG LYS B 19 14.431 -0.747 -0.777 1.00 0.00 C ATOM 792 CD LYS B 19 15.125 0.607 -0.806 1.00 0.00 C ATOM 793 CE LYS B 19 14.715 1.473 0.378 1.00 0.00 C ATOM 794 NZ LYS B 19 13.319 1.981 0.248 1.00 0.00 N ATOM 0 H LYS B 19 12.861 -2.680 -3.016 1.00 0.00 H new ATOM 0 HA LYS B 19 12.485 -2.267 -0.192 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.373 -0.757 -2.606 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.628 0.199 -1.340 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.234 -1.031 0.257 1.00 0.00 H new ATOM 0 HG3 LYS B 19 15.095 -1.504 -1.195 1.00 0.00 H new ATOM 0 HD2 LYS B 19 16.205 0.463 -0.795 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.881 1.122 -1.735 1.00 0.00 H new ATOM 0 HE2 LYS B 19 14.805 0.895 1.297 1.00 0.00 H new ATOM 0 HE3 LYS B 19 15.400 2.316 0.464 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 13.187 2.799 0.877 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 13.145 2.269 -0.736 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 12.650 1.230 0.512 1.00 0.00 H new ATOM 808 N ARG B 20 10.478 -0.749 -0.119 1.00 0.00 N ATOM 809 CA ARG B 20 9.151 -0.207 0.011 1.00 0.00 C ATOM 810 C ARG B 20 9.169 1.219 0.486 1.00 0.00 C ATOM 811 O ARG B 20 9.951 1.604 1.359 1.00 0.00 O ATOM 812 CB ARG B 20 8.303 -1.032 0.948 1.00 0.00 C ATOM 813 CG ARG B 20 8.690 -0.911 2.417 1.00 0.00 C ATOM 814 CD ARG B 20 7.512 -0.467 3.270 1.00 0.00 C ATOM 815 NE ARG B 20 6.873 -1.593 3.952 1.00 0.00 N ATOM 816 CZ ARG B 20 7.339 -2.156 5.071 1.00 0.00 C ATOM 817 NH1 ARG B 20 8.454 -1.706 5.642 1.00 0.00 N ATOM 818 NH2 ARG B 20 6.687 -3.175 5.620 1.00 0.00 N ATOM 0 H ARG B 20 11.093 -0.564 0.673 1.00 0.00 H new ATOM 0 HA ARG B 20 8.713 -0.237 -0.986 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.261 -0.734 0.833 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.369 -2.079 0.652 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.060 -1.871 2.777 1.00 0.00 H new ATOM 0 HG3 ARG B 20 9.506 -0.196 2.521 1.00 0.00 H new ATOM 0 HD2 ARG B 20 7.853 0.258 4.009 1.00 0.00 H new ATOM 0 HD3 ARG B 20 6.779 0.039 2.641 1.00 0.00 H new ATOM 0 HE ARG B 20 6.017 -1.973 3.547 1.00 0.00 H new ATOM 0 HH11 ARG B 20 8.961 -0.925 5.226 1.00 0.00 H new ATOM 0 HH12 ARG B 20 8.802 -2.142 6.496 1.00 0.00 H new ATOM 0 HH21 ARG B 20 5.833 -3.526 5.188 1.00 0.00 H new ATOM 0 HH22 ARG B 20 7.041 -3.606 6.474 1.00 0.00 H new ATOM 832 N GLN B 21 8.287 1.991 -0.102 1.00 0.00 N ATOM 833 CA GLN B 21 8.151 3.381 0.231 1.00 0.00 C ATOM 834 C GLN B 21 6.736 3.824 -0.057 1.00 0.00 C ATOM 835 O GLN B 21 6.146 3.385 -1.038 1.00 0.00 O ATOM 836 CB GLN B 21 9.108 4.218 -0.585 1.00 0.00 C ATOM 837 CG GLN B 21 9.865 3.434 -1.617 1.00 0.00 C ATOM 838 CD GLN B 21 10.974 4.220 -2.266 1.00 0.00 C ATOM 839 OE1 GLN B 21 12.147 4.043 -1.936 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.623 5.089 -3.190 1.00 0.00 N ATOM 0 H GLN B 21 7.644 1.669 -0.825 1.00 0.00 H new ATOM 0 HA GLN B 21 8.380 3.514 1.288 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.550 5.012 -1.082 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.819 4.700 0.086 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.285 2.543 -1.150 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.171 3.094 -2.386 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.639 5.205 -3.434 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.335 5.647 -3.662 1.00 0.00 H new ATOM 849 N PHE B 22 6.199 4.727 0.741 1.00 0.00 N ATOM 850 CA PHE B 22 4.856 5.240 0.479 1.00 0.00 C ATOM 851 C PHE B 22 4.957 6.351 -0.574 1.00 0.00 C ATOM 852 O PHE B 22 4.337 7.411 -0.454 1.00 0.00 O ATOM 853 CB PHE B 22 4.248 5.795 1.760 1.00 0.00 C ATOM 854 CG PHE B 22 3.883 4.738 2.766 1.00 0.00 C ATOM 855 CD1 PHE B 22 2.845 3.844 2.515 1.00 0.00 C ATOM 856 CD2 PHE B 22 4.579 4.630 3.967 1.00 0.00 C ATOM 857 CE1 PHE B 22 2.512 2.871 3.437 1.00 0.00 C ATOM 858 CE2 PHE B 22 4.247 3.658 4.891 1.00 0.00 C ATOM 859 CZ PHE B 22 3.214 2.780 4.623 1.00 0.00 C ATOM 0 H PHE B 22 6.657 5.119 1.564 1.00 0.00 H new ATOM 0 HA PHE B 22 4.217 4.435 0.115 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.955 6.489 2.216 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.356 6.368 1.509 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.294 3.912 1.589 1.00 0.00 H new ATOM 0 HD2 PHE B 22 5.388 5.314 4.179 1.00 0.00 H new ATOM 0 HE1 PHE B 22 1.705 2.183 3.231 1.00 0.00 H new ATOM 0 HE2 PHE B 22 4.793 3.585 5.820 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.954 2.019 5.344 1.00 0.00 H new ATOM 869 N GLU B 23 5.812 6.109 -1.566 1.00 0.00 N ATOM 870 CA GLU B 23 6.111 7.061 -2.612 1.00 0.00 C ATOM 871 C GLU B 23 6.310 6.439 -3.945 1.00 0.00 C ATOM 872 O GLU B 23 6.874 5.356 -4.057 1.00 0.00 O ATOM 873 CB GLU B 23 7.437 7.731 -2.286 1.00 0.00 C ATOM 874 CG GLU B 23 8.440 7.690 -3.443 1.00 0.00 C ATOM 875 CD GLU B 23 9.774 8.327 -3.102 1.00 0.00 C ATOM 876 OE1 GLU B 23 10.393 7.916 -2.097 1.00 0.00 O ATOM 877 OE2 GLU B 23 10.202 9.236 -3.844 1.00 0.00 O ATOM 0 H GLU B 23 6.320 5.229 -1.659 1.00 0.00 H new ATOM 0 HA GLU B 23 5.259 7.740 -2.655 1.00 0.00 H new ATOM 0 HB2 GLU B 23 7.253 8.770 -2.011 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.877 7.244 -1.416 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.604 6.653 -3.736 1.00 0.00 H new ATOM 0 HG3 GLU B 23 8.011 8.201 -4.305 1.00 0.00 H new ATOM 884 N ARG B 24 6.006 7.246 -4.945 1.00 0.00 N ATOM 885 CA ARG B 24 6.292 6.906 -6.296 1.00 0.00 C ATOM 886 C ARG B 24 7.714 7.378 -6.515 1.00 0.00 C ATOM 887 O ARG B 24 8.003 8.576 -6.548 1.00 0.00 O ATOM 888 CB ARG B 24 5.304 7.535 -7.239 1.00 0.00 C ATOM 889 CG ARG B 24 5.650 7.251 -8.661 1.00 0.00 C ATOM 890 CD ARG B 24 4.943 8.198 -9.606 1.00 0.00 C ATOM 891 NE ARG B 24 4.187 7.496 -10.639 1.00 0.00 N ATOM 892 CZ ARG B 24 2.888 7.192 -10.553 1.00 0.00 C ATOM 893 NH1 ARG B 24 2.181 7.528 -9.477 1.00 0.00 N ATOM 894 NH2 ARG B 24 2.293 6.550 -11.553 1.00 0.00 N ATOM 0 H ARG B 24 5.554 8.153 -4.826 1.00 0.00 H new ATOM 0 HA ARG B 24 6.203 5.838 -6.492 1.00 0.00 H new ATOM 0 HB2 ARG B 24 4.304 7.158 -7.024 1.00 0.00 H new ATOM 0 HB3 ARG B 24 5.280 8.613 -7.077 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.728 7.337 -8.798 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.379 6.224 -8.904 1.00 0.00 H new ATOM 0 HD2 ARG B 24 4.268 8.837 -9.037 1.00 0.00 H new ATOM 0 HD3 ARG B 24 5.677 8.851 -10.078 1.00 0.00 H new ATOM 0 HE ARG B 24 4.684 7.218 -11.485 1.00 0.00 H new ATOM 0 HH11 ARG B 24 2.630 8.023 -8.706 1.00 0.00 H new ATOM 0 HH12 ARG B 24 1.190 7.291 -9.423 1.00 0.00 H new ATOM 0 HH21 ARG B 24 2.827 6.291 -12.382 1.00 0.00 H new ATOM 0 HH22 ARG B 24 1.302 6.316 -11.491 1.00 0.00 H new ATOM 908 N PRO B 25 8.618 6.411 -6.591 1.00 0.00 N ATOM 909 CA PRO B 25 10.057 6.646 -6.722 1.00 0.00 C ATOM 910 C PRO B 25 10.440 7.453 -7.934 1.00 0.00 C ATOM 911 O PRO B 25 9.649 7.623 -8.862 1.00 0.00 O ATOM 912 CB PRO B 25 10.648 5.259 -6.740 1.00 0.00 C ATOM 913 CG PRO B 25 9.599 4.372 -6.189 1.00 0.00 C ATOM 914 CD PRO B 25 8.290 4.987 -6.526 1.00 0.00 C ATOM 0 HA PRO B 25 10.436 7.258 -5.904 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.920 4.962 -7.753 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.556 5.212 -6.139 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.676 3.372 -6.615 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.710 4.268 -5.110 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.899 4.617 -7.474 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.536 4.778 -5.767 1.00 0.00 H new ATOM 922 N SER B 26 11.668 7.969 -7.866 1.00 0.00 N ATOM 923 CA SER B 26 12.278 8.809 -8.899 1.00 0.00 C ATOM 924 C SER B 26 11.657 8.633 -10.244 1.00 0.00 C ATOM 925 O SER B 26 11.347 9.600 -10.942 1.00 0.00 O ATOM 926 CB SER B 26 13.746 8.497 -8.990 1.00 0.00 C ATOM 927 OG SER B 26 14.378 9.231 -10.026 1.00 0.00 O ATOM 0 H SER B 26 12.284 7.810 -7.068 1.00 0.00 H new ATOM 0 HA SER B 26 12.113 9.845 -8.603 1.00 0.00 H new ATOM 0 HB2 SER B 26 14.226 8.725 -8.038 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.880 7.430 -9.167 1.00 0.00 H new ATOM 0 HG SER B 26 15.331 9.003 -10.054 1.00 0.00 H new ATOM 933 N ASP B 27 11.439 7.388 -10.554 1.00 0.00 N ATOM 934 CA ASP B 27 10.793 6.998 -11.780 1.00 0.00 C ATOM 935 C ASP B 27 11.663 7.226 -13.024 1.00 0.00 C ATOM 936 O ASP B 27 12.466 8.185 -13.034 1.00 0.00 O ATOM 937 CB ASP B 27 9.499 7.762 -11.825 1.00 0.00 C ATOM 938 CG ASP B 27 9.240 8.497 -13.131 1.00 0.00 C ATOM 939 OD1 ASP B 27 9.683 9.657 -13.260 1.00 0.00 O ATOM 940 OD2 ASP B 27 8.592 7.911 -14.023 1.00 0.00 O ATOM 941 OXT ASP B 27 11.530 6.436 -13.982 1.00 0.00 O ATOM 0 H ASP B 27 11.706 6.604 -9.958 1.00 0.00 H new ATOM 0 HA ASP B 27 10.614 5.923 -11.793 1.00 0.00 H new ATOM 0 HB2 ASP B 27 8.677 7.069 -11.645 1.00 0.00 H new ATOM 0 HB3 ASP B 27 9.491 8.485 -11.009 1.00 0.00 H new