USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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 14 ASN : amide:sc= -3.84! C(o=-9!,f=-10!) USER MOD Set 1.2: B 17 THR OG1 : rot -160:sc= -5.14! USER MOD Set 1.3: B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 14 ASN : amide:sc= -12! C(o=-17!,f=-31!) USER MOD Set 2.2: A 17 THR OG1 : rot 169:sc= -4.88! USER MOD Set 3.1: A 10 CYS SG : rot -97:sc= -8.83! USER MOD Set 3.2: B 10 CYS SG : rot -97:sc= -8.37! USER MOD Single : A 1 LYS N :NH3+ -119:sc= 0.106 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 171:sc= -0.0218 (180deg=-0.141) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 15:sc= -0.662 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.38) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -118:sc= 0.0687 (180deg=-0.00207) USER MOD Single : B 1 LYS NZ :NH3+ 158:sc=-0.00391 (180deg=-0.191) USER MOD Single : B 8 LYS NZ :NH3+ -157:sc= 0.0103 (180deg=0) USER MOD Single : B 12 TYR OH : rot 15:sc= -0.564 USER MOD Single : B 21 GLN : amide:sc= -0.418 X(o=-0.42,f=-0.007) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.994 5.461 -15.897 1.00 0.00 N ATOM 2 CA LYS A 1 5.930 5.380 -14.411 1.00 0.00 C ATOM 3 C LYS A 1 7.299 5.067 -13.805 1.00 0.00 C ATOM 4 O LYS A 1 8.276 4.869 -14.531 1.00 0.00 O ATOM 5 CB LYS A 1 4.910 4.302 -14.021 1.00 0.00 C ATOM 6 CG LYS A 1 5.341 2.884 -14.371 1.00 0.00 C ATOM 7 CD LYS A 1 4.340 2.207 -15.295 1.00 0.00 C ATOM 8 CE LYS A 1 4.787 0.809 -15.680 1.00 0.00 C ATOM 9 NZ LYS A 1 4.903 -0.092 -14.499 1.00 0.00 N ATOM 0 H1 LYS A 1 5.712 6.413 -16.205 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.966 5.268 -16.214 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.349 4.758 -16.311 1.00 0.00 H new ATOM 0 HA LYS A 1 5.620 6.348 -14.017 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.728 4.361 -12.948 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.963 4.516 -14.517 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.320 2.908 -14.849 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.447 2.299 -13.457 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.368 2.156 -14.804 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.211 2.808 -16.195 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.076 0.385 -16.389 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.750 0.865 -16.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.061 -1.068 -14.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.703 0.211 -13.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.026 -0.049 -13.942 1.00 0.00 H new ATOM 25 N LEU A 2 7.357 5.050 -12.469 1.00 0.00 N ATOM 26 CA LEU A 2 8.577 4.787 -11.730 1.00 0.00 C ATOM 27 C LEU A 2 9.464 3.659 -12.322 1.00 0.00 C ATOM 28 O LEU A 2 9.056 2.852 -13.160 1.00 0.00 O ATOM 29 CB LEU A 2 8.251 4.540 -10.254 1.00 0.00 C ATOM 30 CG LEU A 2 7.735 3.176 -9.952 1.00 0.00 C ATOM 31 CD1 LEU A 2 7.186 3.100 -8.583 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.661 2.854 -10.889 1.00 0.00 C ATOM 0 H LEU A 2 6.547 5.221 -11.874 1.00 0.00 H new ATOM 0 HA LEU A 2 9.190 5.684 -11.822 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.151 4.713 -9.663 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.512 5.273 -9.931 1.00 0.00 H new ATOM 0 HG LEU A 2 8.564 2.474 -10.042 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.818 2.092 -8.394 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.968 3.341 -7.863 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.366 3.811 -8.480 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.278 1.856 -10.674 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.857 3.582 -10.784 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.046 2.883 -11.908 1.00 0.00 H new ATOM 44 N PRO A 3 10.708 3.665 -11.840 1.00 0.00 N ATOM 45 CA PRO A 3 11.820 2.758 -12.190 1.00 0.00 C ATOM 46 C PRO A 3 11.502 1.282 -12.183 1.00 0.00 C ATOM 47 O PRO A 3 10.507 0.833 -11.622 1.00 0.00 O ATOM 48 CB PRO A 3 12.847 3.031 -11.109 1.00 0.00 C ATOM 49 CG PRO A 3 12.554 4.403 -10.644 1.00 0.00 C ATOM 50 CD PRO A 3 11.100 4.632 -10.857 1.00 0.00 C ATOM 0 HA PRO A 3 12.128 2.955 -13.217 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.764 2.312 -10.294 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.862 2.954 -11.500 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.812 4.517 -9.591 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.145 5.133 -11.198 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.541 4.501 -9.931 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.908 5.647 -11.204 1.00 0.00 H new ATOM 58 N PRO A 4 12.401 0.512 -12.804 1.00 0.00 N ATOM 59 CA PRO A 4 12.327 -0.936 -12.897 1.00 0.00 C ATOM 60 C PRO A 4 12.152 -1.606 -11.576 1.00 0.00 C ATOM 61 O PRO A 4 12.531 -1.082 -10.527 1.00 0.00 O ATOM 62 CB PRO A 4 13.645 -1.271 -13.504 1.00 0.00 C ATOM 63 CG PRO A 4 13.879 -0.127 -14.362 1.00 0.00 C ATOM 64 CD PRO A 4 13.611 0.985 -13.478 1.00 0.00 C ATOM 0 HA PRO A 4 11.464 -1.276 -13.469 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.425 -1.383 -12.751 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.610 -2.204 -14.067 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.900 -0.107 -14.742 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.217 -0.126 -15.228 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.429 1.165 -12.781 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.445 1.915 -14.022 1.00 0.00 H new ATOM 72 N GLY A 5 11.554 -2.770 -11.645 1.00 0.00 N ATOM 73 CA GLY A 5 11.293 -3.530 -10.464 1.00 0.00 C ATOM 74 C GLY A 5 10.188 -2.942 -9.590 1.00 0.00 C ATOM 75 O GLY A 5 9.654 -3.638 -8.728 1.00 0.00 O ATOM 0 H GLY A 5 11.241 -3.206 -12.512 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.018 -4.545 -10.749 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.209 -3.601 -9.878 1.00 0.00 H new ATOM 79 N TRP A 6 9.842 -1.660 -9.796 1.00 0.00 N ATOM 80 CA TRP A 6 8.819 -1.014 -9.007 1.00 0.00 C ATOM 81 C TRP A 6 7.434 -1.401 -9.460 1.00 0.00 C ATOM 82 O TRP A 6 7.190 -1.656 -10.642 1.00 0.00 O ATOM 83 CB TRP A 6 8.906 0.502 -9.128 1.00 0.00 C ATOM 84 CG TRP A 6 9.844 1.172 -8.217 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.832 1.973 -8.605 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.859 1.170 -6.806 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.560 2.387 -7.533 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.965 1.915 -6.404 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.073 0.592 -5.850 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.287 2.084 -5.074 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.382 0.768 -4.543 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.468 1.492 -4.162 1.00 0.00 C ATOM 0 H TRP A 6 10.265 -1.063 -10.507 1.00 0.00 H new ATOM 0 HA TRP A 6 8.989 -1.337 -7.980 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.187 0.749 -10.152 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.912 0.917 -8.962 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.029 2.256 -9.629 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.407 2.954 -7.569 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.214 0.001 -6.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.149 2.659 -4.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.752 0.323 -3.787 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.686 1.600 -3.110 1.00 0.00 H new ATOM 103 N GLU A 7 6.520 -1.359 -8.517 1.00 0.00 N ATOM 104 CA GLU A 7 5.127 -1.618 -8.799 1.00 0.00 C ATOM 105 C GLU A 7 4.264 -1.124 -7.666 1.00 0.00 C ATOM 106 O GLU A 7 4.199 -1.729 -6.592 1.00 0.00 O ATOM 107 CB GLU A 7 4.839 -3.087 -9.095 1.00 0.00 C ATOM 108 CG GLU A 7 5.259 -4.064 -7.999 1.00 0.00 C ATOM 109 CD GLU A 7 4.136 -4.996 -7.589 1.00 0.00 C ATOM 110 OE1 GLU A 7 3.877 -5.974 -8.320 1.00 0.00 O ATOM 111 OE2 GLU A 7 3.516 -4.747 -6.534 1.00 0.00 O ATOM 0 H GLU A 7 6.720 -1.146 -7.540 1.00 0.00 H new ATOM 0 HA GLU A 7 4.882 -1.068 -9.708 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.770 -3.203 -9.273 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.347 -3.362 -10.019 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.107 -4.654 -8.348 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.598 -3.503 -7.128 1.00 0.00 H new ATOM 118 N LYS A 8 3.615 -0.001 -7.922 1.00 0.00 N ATOM 119 CA LYS A 8 2.743 0.625 -6.936 1.00 0.00 C ATOM 120 C LYS A 8 1.795 -0.430 -6.335 1.00 0.00 C ATOM 121 O LYS A 8 1.378 -1.359 -7.032 1.00 0.00 O ATOM 122 CB LYS A 8 1.885 1.747 -7.584 1.00 0.00 C ATOM 123 CG LYS A 8 1.271 2.705 -6.565 1.00 0.00 C ATOM 124 CD LYS A 8 0.426 3.774 -7.240 1.00 0.00 C ATOM 125 CE LYS A 8 -0.745 4.195 -6.367 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.312 5.048 -5.224 1.00 0.00 N ATOM 0 H LYS A 8 3.674 0.500 -8.808 1.00 0.00 H new ATOM 0 HA LYS A 8 3.372 1.059 -6.159 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.506 2.315 -8.277 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.087 1.291 -8.170 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.655 2.144 -5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.064 3.179 -5.986 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.046 4.643 -7.462 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.054 3.397 -8.192 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.470 4.740 -6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.250 3.308 -5.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.141 5.313 -4.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.360 4.520 -4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.147 5.908 -5.587 1.00 0.00 H new ATOM 140 N ARG A 9 1.449 -0.284 -5.057 1.00 0.00 N ATOM 141 CA ARG A 9 0.545 -1.231 -4.392 1.00 0.00 C ATOM 142 C ARG A 9 -0.290 -0.523 -3.327 1.00 0.00 C ATOM 143 O ARG A 9 0.166 0.450 -2.735 1.00 0.00 O ATOM 144 CB ARG A 9 1.348 -2.373 -3.760 1.00 0.00 C ATOM 145 CG ARG A 9 0.486 -3.481 -3.169 1.00 0.00 C ATOM 146 CD ARG A 9 0.892 -4.848 -3.697 1.00 0.00 C ATOM 147 NE ARG A 9 0.964 -4.888 -5.119 1.00 0.00 N ATOM 148 CZ ARG A 9 -0.036 -5.237 -5.897 1.00 0.00 C ATOM 149 NH1 ARG A 9 -1.277 -5.378 -5.435 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.239 -5.433 -7.144 1.00 0.00 N ATOM 0 H ARG A 9 1.777 0.476 -4.461 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.131 -1.645 -5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.006 -2.802 -4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.986 -1.965 -2.976 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.572 -3.470 -2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.561 -3.295 -3.407 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.862 -5.121 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.176 -5.594 -3.352 1.00 0.00 H new ATOM 0 HE ARG A 9 1.846 -4.630 -5.561 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.476 -5.214 -4.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.029 -5.650 -6.068 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.195 -5.315 -7.480 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.500 -5.706 -7.792 1.00 0.00 H new ATOM 164 N CYS A 10 -1.515 -1.009 -3.084 1.00 0.00 N ATOM 165 CA CYS A 10 -2.383 -0.391 -2.077 1.00 0.00 C ATOM 166 C CYS A 10 -3.030 -1.416 -1.153 1.00 0.00 C ATOM 167 O CYS A 10 -3.746 -2.315 -1.600 1.00 0.00 O ATOM 168 CB CYS A 10 -3.472 0.472 -2.727 1.00 0.00 C ATOM 169 SG CYS A 10 -2.844 1.724 -3.892 1.00 0.00 S ATOM 0 H CYS A 10 -1.920 -1.814 -3.562 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.734 0.244 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.169 -0.180 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.037 0.975 -1.942 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.740 2.869 -3.285 1.00 0.00 H new ATOM 174 N PHE A 11 -2.792 -1.241 0.148 1.00 0.00 N ATOM 175 CA PHE A 11 -3.367 -2.109 1.164 1.00 0.00 C ATOM 176 C PHE A 11 -4.120 -1.278 2.201 1.00 0.00 C ATOM 177 O PHE A 11 -3.633 -0.234 2.641 1.00 0.00 O ATOM 178 CB PHE A 11 -2.290 -2.943 1.880 1.00 0.00 C ATOM 179 CG PHE A 11 -1.416 -2.146 2.814 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.841 -1.854 4.104 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.174 -1.693 2.406 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.041 -1.127 4.963 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.630 -0.966 3.264 1.00 0.00 C ATOM 184 CZ PHE A 11 0.197 -0.683 4.543 1.00 0.00 C ATOM 0 H PHE A 11 -2.200 -0.499 0.520 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.051 -2.790 0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.777 -3.738 2.445 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.660 -3.424 1.131 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.808 -2.200 4.439 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.171 -1.910 1.406 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.384 -0.906 5.963 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.598 -0.619 2.933 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.825 -0.116 5.214 1.00 0.00 H new ATOM 194 N TYR A 12 -5.283 -1.757 2.617 1.00 0.00 N ATOM 195 CA TYR A 12 -6.061 -1.074 3.634 1.00 0.00 C ATOM 196 C TYR A 12 -5.540 -1.467 5.004 1.00 0.00 C ATOM 197 O TYR A 12 -5.217 -2.633 5.228 1.00 0.00 O ATOM 198 CB TYR A 12 -7.539 -1.427 3.523 1.00 0.00 C ATOM 199 CG TYR A 12 -8.273 -0.435 2.655 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.793 0.712 3.197 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.465 -0.652 1.299 1.00 0.00 C ATOM 202 CE1 TYR A 12 -9.486 1.609 2.449 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.150 0.238 0.523 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.672 1.382 1.101 1.00 0.00 C ATOM 205 OH TYR A 12 -10.374 2.289 0.339 1.00 0.00 O ATOM 0 H TYR A 12 -5.707 -2.615 2.265 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.960 0.002 3.489 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.646 -2.428 3.106 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.987 -1.446 4.517 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.647 0.908 4.249 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.063 -1.546 0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.891 2.499 2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.283 0.051 -0.532 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.463 3.131 0.832 1.00 0.00 H new ATOM 215 N PHE A 13 -5.459 -0.513 5.920 1.00 0.00 N ATOM 216 CA PHE A 13 -4.982 -0.813 7.266 1.00 0.00 C ATOM 217 C PHE A 13 -6.024 -0.447 8.280 1.00 0.00 C ATOM 218 O PHE A 13 -6.410 0.717 8.395 1.00 0.00 O ATOM 219 CB PHE A 13 -3.699 -0.068 7.588 1.00 0.00 C ATOM 220 CG PHE A 13 -2.959 -0.684 8.737 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.145 -1.769 8.516 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.056 -0.171 10.028 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.441 -2.345 9.542 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.349 -0.729 11.063 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.536 -1.824 10.824 1.00 0.00 C ATOM 0 H PHE A 13 -5.713 0.462 5.762 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.781 -1.884 7.305 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.056 -0.058 6.708 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.933 0.970 7.824 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.058 -2.174 7.519 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.697 0.678 10.217 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.813 -3.203 9.352 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.426 -0.317 12.058 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.978 -2.271 11.633 1.00 0.00 H new ATOM 235 N ASN A 14 -6.459 -1.437 9.034 1.00 0.00 N ATOM 236 CA ASN A 14 -7.433 -1.197 10.047 1.00 0.00 C ATOM 237 C ASN A 14 -6.718 -1.039 11.353 1.00 0.00 C ATOM 238 O ASN A 14 -6.606 -1.997 12.095 1.00 0.00 O ATOM 239 CB ASN A 14 -8.473 -2.315 10.178 1.00 0.00 C ATOM 240 CG ASN A 14 -7.946 -3.722 10.016 1.00 0.00 C ATOM 241 OD1 ASN A 14 -6.748 -3.947 9.987 1.00 0.00 O ATOM 242 ND2 ASN A 14 -8.865 -4.688 9.933 1.00 0.00 N ATOM 0 H ASN A 14 -6.148 -2.405 8.955 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.980 -0.297 9.766 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.945 -2.234 11.157 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.252 -2.150 9.434 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.575 -5.661 9.841 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.857 -4.452 9.962 1.00 0.00 H new ATOM 249 N ARG A 15 -6.204 0.152 11.622 1.00 0.00 N ATOM 250 CA ARG A 15 -5.462 0.390 12.848 1.00 0.00 C ATOM 251 C ARG A 15 -6.205 -0.147 14.086 1.00 0.00 C ATOM 252 O ARG A 15 -5.575 -0.376 15.121 1.00 0.00 O ATOM 253 CB ARG A 15 -5.060 1.865 12.965 1.00 0.00 C ATOM 254 CG ARG A 15 -4.906 2.378 14.387 1.00 0.00 C ATOM 255 CD ARG A 15 -3.563 3.069 14.588 1.00 0.00 C ATOM 256 NE ARG A 15 -2.437 2.176 14.306 1.00 0.00 N ATOM 257 CZ ARG A 15 -2.065 1.162 15.093 1.00 0.00 C ATOM 258 NH1 ARG A 15 -2.708 0.915 16.233 1.00 0.00 N ATOM 259 NH2 ARG A 15 -1.041 0.393 14.740 1.00 0.00 N ATOM 0 H ARG A 15 -6.287 0.964 11.010 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.534 -0.181 12.802 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.117 2.012 12.438 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.808 2.472 12.455 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.713 3.075 14.613 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.997 1.547 15.087 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.504 3.942 13.938 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.491 3.430 15.614 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.902 2.339 13.453 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.493 1.503 16.513 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.415 0.138 16.826 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.541 0.577 13.870 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.755 -0.382 15.339 1.00 0.00 H new ATOM 273 N ILE A 16 -7.518 -0.449 13.972 1.00 0.00 N ATOM 274 CA ILE A 16 -8.236 -1.036 15.045 1.00 0.00 C ATOM 275 C ILE A 16 -7.671 -2.409 15.304 1.00 0.00 C ATOM 276 O ILE A 16 -7.246 -2.748 16.410 1.00 0.00 O ATOM 277 CB ILE A 16 -9.678 -1.184 14.677 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.383 0.164 14.710 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.266 -2.158 15.643 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.562 1.353 15.179 1.00 0.00 C ATOM 0 H ILE A 16 -8.072 -0.282 13.132 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.148 -0.403 15.928 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.797 -1.554 13.659 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.752 0.380 13.707 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.255 0.076 15.358 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.323 -2.302 15.417 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.744 -3.111 15.561 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.161 -1.773 16.657 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.178 2.252 15.157 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.215 1.176 16.197 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.704 1.485 14.520 1.00 0.00 H new ATOM 292 N THR A 17 -7.638 -3.164 14.220 1.00 0.00 N ATOM 293 CA THR A 17 -7.095 -4.490 14.211 1.00 0.00 C ATOM 294 C THR A 17 -5.692 -4.435 13.661 1.00 0.00 C ATOM 295 O THR A 17 -5.114 -5.457 13.289 1.00 0.00 O ATOM 296 CB THR A 17 -8.011 -5.413 13.422 1.00 0.00 C ATOM 297 OG1 THR A 17 -7.573 -5.573 12.088 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.430 -4.893 13.444 1.00 0.00 C ATOM 0 H THR A 17 -7.995 -2.859 13.314 1.00 0.00 H new ATOM 0 HA THR A 17 -7.037 -4.898 15.220 1.00 0.00 H new ATOM 0 HB THR A 17 -7.980 -6.391 13.902 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.074 -6.301 11.664 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.073 -5.565 12.875 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.782 -4.840 14.474 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.460 -3.899 12.999 1.00 0.00 H new ATOM 306 N GLY A 18 -5.193 -3.187 13.592 1.00 0.00 N ATOM 307 CA GLY A 18 -3.899 -2.865 13.030 1.00 0.00 C ATOM 308 C GLY A 18 -3.456 -3.878 12.011 1.00 0.00 C ATOM 309 O GLY A 18 -2.275 -4.217 11.930 1.00 0.00 O ATOM 0 H GLY A 18 -5.699 -2.370 13.935 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.941 -1.880 12.566 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.161 -2.810 13.830 1.00 0.00 H new ATOM 313 N LYS A 19 -4.422 -4.385 11.242 1.00 0.00 N ATOM 314 CA LYS A 19 -4.122 -5.382 10.239 1.00 0.00 C ATOM 315 C LYS A 19 -4.258 -4.807 8.836 1.00 0.00 C ATOM 316 O LYS A 19 -4.709 -3.676 8.656 1.00 0.00 O ATOM 317 CB LYS A 19 -4.974 -6.622 10.464 1.00 0.00 C ATOM 318 CG LYS A 19 -6.255 -6.606 9.693 1.00 0.00 C ATOM 319 CD LYS A 19 -6.693 -8.003 9.283 1.00 0.00 C ATOM 320 CE LYS A 19 -5.997 -8.452 8.007 1.00 0.00 C ATOM 321 NZ LYS A 19 -6.101 -9.924 7.803 1.00 0.00 N ATOM 0 H LYS A 19 -5.405 -4.119 11.301 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.081 -5.689 10.336 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.400 -7.505 10.183 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.199 -6.712 11.527 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.036 -6.145 10.298 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.134 -5.989 8.803 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.471 -8.706 10.086 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.773 -8.018 9.135 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.436 -7.936 7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.946 -8.165 8.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.614 -10.188 6.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.659 -10.418 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.103 -10.196 7.739 1.00 0.00 H new ATOM 335 N ARG A 20 -3.798 -5.558 7.849 1.00 0.00 N ATOM 336 CA ARG A 20 -3.820 -5.071 6.478 1.00 0.00 C ATOM 337 C ARG A 20 -4.545 -5.969 5.487 1.00 0.00 C ATOM 338 O ARG A 20 -4.542 -7.197 5.590 1.00 0.00 O ATOM 339 CB ARG A 20 -2.390 -4.822 6.003 1.00 0.00 C ATOM 340 CG ARG A 20 -1.638 -6.082 5.587 1.00 0.00 C ATOM 341 CD ARG A 20 -0.977 -6.763 6.778 1.00 0.00 C ATOM 342 NE ARG A 20 0.418 -6.353 6.948 1.00 0.00 N ATOM 343 CZ ARG A 20 1.117 -6.530 8.074 1.00 0.00 C ATOM 344 NH1 ARG A 20 0.557 -7.110 9.134 1.00 0.00 N ATOM 345 NH2 ARG A 20 2.381 -6.128 8.139 1.00 0.00 N ATOM 0 H ARG A 20 -3.410 -6.494 7.967 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.396 -4.146 6.503 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.415 -4.133 5.159 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.835 -4.329 6.801 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.328 -6.776 5.108 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.879 -5.826 4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.535 -6.528 7.684 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.022 -7.844 6.647 1.00 0.00 H new ATOM 0 HE ARG A 20 0.885 -5.905 6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.413 -7.423 9.091 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.098 -7.241 9.989 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.817 -5.685 7.331 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.915 -6.262 8.997 1.00 0.00 H new ATOM 359 N GLN A 21 -5.150 -5.298 4.511 1.00 0.00 N ATOM 360 CA GLN A 21 -5.888 -5.925 3.434 1.00 0.00 C ATOM 361 C GLN A 21 -5.457 -5.307 2.106 1.00 0.00 C ATOM 362 O GLN A 21 -4.856 -4.242 2.093 1.00 0.00 O ATOM 363 CB GLN A 21 -7.355 -5.617 3.590 1.00 0.00 C ATOM 364 CG GLN A 21 -7.885 -5.696 4.984 1.00 0.00 C ATOM 365 CD GLN A 21 -9.076 -6.600 5.124 1.00 0.00 C ATOM 366 OE1 GLN A 21 -8.995 -7.666 5.735 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.193 -6.185 4.559 1.00 0.00 N ATOM 0 H GLN A 21 -5.137 -4.280 4.451 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.701 -6.999 3.457 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.540 -4.614 3.206 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.922 -6.307 2.965 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.093 -6.047 5.646 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.158 -4.695 5.317 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.213 -5.294 4.063 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.037 -6.755 4.618 1.00 0.00 H new ATOM 376 N PHE A 22 -5.840 -5.918 0.997 1.00 0.00 N ATOM 377 CA PHE A 22 -5.563 -5.346 -0.322 1.00 0.00 C ATOM 378 C PHE A 22 -6.905 -4.905 -0.931 1.00 0.00 C ATOM 379 O PHE A 22 -7.123 -4.961 -2.143 1.00 0.00 O ATOM 380 CB PHE A 22 -4.893 -6.383 -1.208 1.00 0.00 C ATOM 381 CG PHE A 22 -3.457 -6.616 -0.849 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.496 -5.663 -1.134 1.00 0.00 C ATOM 383 CD2 PHE A 22 -3.068 -7.784 -0.221 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.180 -5.871 -0.803 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.753 -7.997 0.112 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.811 -7.040 -0.181 1.00 0.00 C ATOM 0 H PHE A 22 -6.342 -6.806 0.977 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.890 -4.493 -0.237 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.438 -7.324 -1.134 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.955 -6.060 -2.247 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.784 -4.744 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.806 -8.537 0.010 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.438 -5.120 -1.030 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.460 -8.913 0.603 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.224 -7.207 0.079 1.00 0.00 H new ATOM 396 N GLU A 23 -7.815 -4.548 -0.024 1.00 0.00 N ATOM 397 CA GLU A 23 -9.189 -4.173 -0.320 1.00 0.00 C ATOM 398 C GLU A 23 -9.720 -3.154 0.626 1.00 0.00 C ATOM 399 O GLU A 23 -9.239 -3.044 1.742 1.00 0.00 O ATOM 400 CB GLU A 23 -10.047 -5.416 -0.095 1.00 0.00 C ATOM 401 CG GLU A 23 -11.183 -5.220 0.918 1.00 0.00 C ATOM 402 CD GLU A 23 -11.930 -6.504 1.224 1.00 0.00 C ATOM 403 OE1 GLU A 23 -12.719 -6.950 0.364 1.00 0.00 O ATOM 404 OE2 GLU A 23 -11.730 -7.061 2.322 1.00 0.00 O ATOM 0 H GLU A 23 -7.603 -4.512 0.973 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.216 -3.775 -1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.475 -5.726 -1.048 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.407 -6.229 0.247 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.772 -4.816 1.843 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.885 -4.481 0.531 1.00 0.00 H new ATOM 411 N ARG A 24 -10.819 -2.536 0.202 1.00 0.00 N ATOM 412 CA ARG A 24 -11.563 -1.657 1.050 1.00 0.00 C ATOM 413 C ARG A 24 -12.646 -2.538 1.670 1.00 0.00 C ATOM 414 O ARG A 24 -13.650 -2.877 1.040 1.00 0.00 O ATOM 415 CB ARG A 24 -12.125 -0.480 0.295 1.00 0.00 C ATOM 416 CG ARG A 24 -12.999 0.369 1.169 1.00 0.00 C ATOM 417 CD ARG A 24 -14.033 1.128 0.354 1.00 0.00 C ATOM 418 NE ARG A 24 -13.758 2.560 0.273 1.00 0.00 N ATOM 419 CZ ARG A 24 -13.013 3.135 -0.677 1.00 0.00 C ATOM 420 NH1 ARG A 24 -12.458 2.403 -1.641 1.00 0.00 N ATOM 421 NH2 ARG A 24 -12.828 4.451 -0.666 1.00 0.00 N ATOM 0 H ARG A 24 -11.204 -2.640 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.937 -1.200 1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.308 0.124 -0.100 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.700 -0.836 -0.560 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.503 -0.260 1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.383 1.075 1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.069 0.713 -0.653 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.018 0.977 0.796 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.162 3.163 0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.599 1.393 -1.660 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.892 2.852 -2.361 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.254 5.020 0.066 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.260 4.892 -1.389 1.00 0.00 H new ATOM 435 N PRO A 25 -12.361 -2.980 2.896 1.00 0.00 N ATOM 436 CA PRO A 25 -13.173 -3.912 3.680 1.00 0.00 C ATOM 437 C PRO A 25 -14.667 -3.769 3.500 1.00 0.00 C ATOM 438 O PRO A 25 -15.214 -2.678 3.321 1.00 0.00 O ATOM 439 CB PRO A 25 -12.744 -3.662 5.089 1.00 0.00 C ATOM 440 CG PRO A 25 -11.385 -3.049 4.991 1.00 0.00 C ATOM 441 CD PRO A 25 -11.145 -2.623 3.592 1.00 0.00 C ATOM 0 HA PRO A 25 -13.006 -4.938 3.351 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.439 -2.995 5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.716 -4.590 5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.309 -2.194 5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.625 -3.767 5.301 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.951 -1.552 3.530 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.279 -3.129 3.165 1.00 0.00 H new ATOM 449 N SER A 26 -15.291 -4.927 3.550 1.00 0.00 N ATOM 450 CA SER A 26 -16.716 -5.101 3.401 1.00 0.00 C ATOM 451 C SER A 26 -17.487 -4.304 4.383 1.00 0.00 C ATOM 452 O SER A 26 -18.569 -3.793 4.089 1.00 0.00 O ATOM 453 CB SER A 26 -17.041 -6.542 3.604 1.00 0.00 C ATOM 454 OG SER A 26 -16.337 -7.373 2.696 1.00 0.00 O ATOM 0 H SER A 26 -14.797 -5.807 3.702 1.00 0.00 H new ATOM 0 HA SER A 26 -16.991 -4.761 2.403 1.00 0.00 H new ATOM 0 HB2 SER A 26 -16.795 -6.830 4.626 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.113 -6.694 3.480 1.00 0.00 H new ATOM 0 HG SER A 26 -16.573 -8.310 2.859 1.00 0.00 H new ATOM 460 N ASP A 27 -16.896 -4.203 5.538 1.00 0.00 N ATOM 461 CA ASP A 27 -17.461 -3.449 6.627 1.00 0.00 C ATOM 462 C ASP A 27 -18.610 -4.188 7.325 1.00 0.00 C ATOM 463 O ASP A 27 -18.687 -4.109 8.568 1.00 0.00 O ATOM 464 CB ASP A 27 -17.893 -2.123 6.054 1.00 0.00 C ATOM 465 CG ASP A 27 -19.337 -1.747 6.345 1.00 0.00 C ATOM 466 OD1 ASP A 27 -19.603 -1.224 7.448 1.00 0.00 O ATOM 467 OD2 ASP A 27 -20.199 -1.973 5.471 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.421 -4.835 6.625 1.00 0.00 O ATOM 0 H ASP A 27 -16.002 -4.643 5.756 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.719 -3.304 7.413 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -17.242 -1.343 6.448 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.748 -2.144 4.974 1.00 0.00 H new TER 473 ASP A 27 ATOM 474 N LYS B 1 -16.867 5.291 2.953 1.00 0.00 N ATOM 475 CA LYS B 1 -15.738 4.329 2.806 1.00 0.00 C ATOM 476 C LYS B 1 -15.707 3.324 3.958 1.00 0.00 C ATOM 477 O LYS B 1 -16.461 3.455 4.924 1.00 0.00 O ATOM 478 CB LYS B 1 -14.422 5.119 2.751 1.00 0.00 C ATOM 479 CG LYS B 1 -14.045 5.788 4.067 1.00 0.00 C ATOM 480 CD LYS B 1 -14.190 7.301 3.990 1.00 0.00 C ATOM 481 CE LYS B 1 -15.030 7.848 5.131 1.00 0.00 C ATOM 482 NZ LYS B 1 -14.475 7.489 6.467 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.516 5.191 2.146 1.00 0.00 H new ATOM 0 H2 LYS B 1 -17.379 5.093 3.836 1.00 0.00 H new ATOM 0 H3 LYS B 1 -16.495 6.262 2.980 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.873 3.762 1.885 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.618 4.445 2.454 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -14.500 5.882 1.977 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -14.678 5.402 4.866 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -13.017 5.533 4.323 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -13.203 7.762 4.013 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -14.647 7.574 3.039 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -15.092 8.933 5.046 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -16.046 7.463 5.047 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -14.829 8.158 7.181 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -14.772 6.525 6.719 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -13.436 7.534 6.435 1.00 0.00 H new ATOM 498 N LEU B 2 -14.840 2.312 3.832 1.00 0.00 N ATOM 499 CA LEU B 2 -14.693 1.263 4.830 1.00 0.00 C ATOM 500 C LEU B 2 -14.754 1.742 6.309 1.00 0.00 C ATOM 501 O LEU B 2 -14.631 2.923 6.642 1.00 0.00 O ATOM 502 CB LEU B 2 -13.417 0.461 4.558 1.00 0.00 C ATOM 503 CG LEU B 2 -12.163 1.105 5.046 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.970 0.479 4.440 1.00 0.00 C ATOM 505 CD2 LEU B 2 -12.176 2.525 4.681 1.00 0.00 C ATOM 0 H LEU B 2 -14.221 2.204 3.029 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.569 0.624 4.720 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.513 -0.519 5.026 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -13.330 0.294 3.484 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.117 0.981 6.128 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -10.072 0.970 4.815 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.942 -0.579 4.701 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -11.015 0.584 3.356 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.261 3.000 5.036 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -12.238 2.621 3.597 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -13.038 3.010 5.139 1.00 0.00 H new ATOM 517 N PRO B 3 -14.956 0.741 7.174 1.00 0.00 N ATOM 518 CA PRO B 3 -15.080 0.816 8.649 1.00 0.00 C ATOM 519 C PRO B 3 -14.004 1.590 9.375 1.00 0.00 C ATOM 520 O PRO B 3 -12.943 1.889 8.838 1.00 0.00 O ATOM 521 CB PRO B 3 -14.971 -0.635 9.076 1.00 0.00 C ATOM 522 CG PRO B 3 -15.431 -1.406 7.904 1.00 0.00 C ATOM 523 CD PRO B 3 -15.073 -0.610 6.701 1.00 0.00 C ATOM 0 HA PRO B 3 -16.002 1.342 8.897 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.946 -0.893 9.343 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.589 -0.838 9.951 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.955 -2.386 7.875 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.507 -1.575 7.950 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -14.138 -0.957 6.261 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -15.838 -0.694 5.930 1.00 0.00 H new ATOM 531 N PRO B 4 -14.289 1.886 10.649 1.00 0.00 N ATOM 532 CA PRO B 4 -13.395 2.585 11.558 1.00 0.00 C ATOM 533 C PRO B 4 -12.053 1.945 11.674 1.00 0.00 C ATOM 534 O PRO B 4 -11.883 0.746 11.435 1.00 0.00 O ATOM 535 CB PRO B 4 -14.143 2.511 12.846 1.00 0.00 C ATOM 536 CG PRO B 4 -15.520 2.542 12.397 1.00 0.00 C ATOM 537 CD PRO B 4 -15.527 1.546 11.348 1.00 0.00 C ATOM 0 HA PRO B 4 -13.167 3.597 11.224 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.915 1.600 13.399 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.909 3.349 13.502 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.215 2.292 13.199 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.804 3.526 12.025 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.515 0.530 11.741 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.403 1.628 10.704 1.00 0.00 H new ATOM 545 N GLY B 5 -11.097 2.770 12.023 1.00 0.00 N ATOM 546 CA GLY B 5 -9.749 2.314 12.150 1.00 0.00 C ATOM 547 C GLY B 5 -9.077 2.054 10.806 1.00 0.00 C ATOM 548 O GLY B 5 -7.849 2.079 10.716 1.00 0.00 O ATOM 0 H GLY B 5 -11.235 3.761 12.223 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.171 3.056 12.701 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.736 1.397 12.740 1.00 0.00 H new ATOM 552 N TRP B 6 -9.876 1.803 9.757 1.00 0.00 N ATOM 553 CA TRP B 6 -9.349 1.536 8.441 1.00 0.00 C ATOM 554 C TRP B 6 -8.852 2.798 7.778 1.00 0.00 C ATOM 555 O TRP B 6 -9.380 3.890 7.999 1.00 0.00 O ATOM 556 CB TRP B 6 -10.427 0.973 7.524 1.00 0.00 C ATOM 557 CG TRP B 6 -10.642 -0.481 7.563 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.821 -1.065 7.774 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.717 -1.514 7.319 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.689 -2.421 7.792 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.395 -2.728 7.504 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.381 -1.543 6.995 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.753 -3.953 7.369 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.754 -2.744 6.854 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.422 -3.922 7.044 1.00 0.00 C ATOM 0 H TRP B 6 -10.894 1.783 9.812 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.536 0.824 8.582 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.370 1.462 7.769 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.180 1.252 6.500 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.753 -0.536 7.912 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.433 -3.091 7.988 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.834 -0.622 6.854 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.278 -4.886 7.513 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.708 -2.766 6.587 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.886 -4.853 6.935 1.00 0.00 H new ATOM 576 N GLU B 7 -7.883 2.618 6.911 1.00 0.00 N ATOM 577 CA GLU B 7 -7.351 3.712 6.133 1.00 0.00 C ATOM 578 C GLU B 7 -6.561 3.175 4.968 1.00 0.00 C ATOM 579 O GLU B 7 -5.453 2.664 5.131 1.00 0.00 O ATOM 580 CB GLU B 7 -6.495 4.663 6.959 1.00 0.00 C ATOM 581 CG GLU B 7 -5.496 3.975 7.882 1.00 0.00 C ATOM 582 CD GLU B 7 -4.540 4.952 8.539 1.00 0.00 C ATOM 583 OE1 GLU B 7 -3.556 5.353 7.883 1.00 0.00 O ATOM 584 OE2 GLU B 7 -4.775 5.314 9.711 1.00 0.00 O ATOM 0 H GLU B 7 -7.444 1.716 6.726 1.00 0.00 H new ATOM 0 HA GLU B 7 -8.200 4.291 5.769 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.951 5.322 6.283 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -7.151 5.293 7.560 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -6.037 3.428 8.654 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -4.925 3.242 7.312 1.00 0.00 H new ATOM 591 N LYS B 8 -7.157 3.280 3.796 1.00 0.00 N ATOM 592 CA LYS B 8 -6.528 2.796 2.574 1.00 0.00 C ATOM 593 C LYS B 8 -5.091 3.338 2.476 1.00 0.00 C ATOM 594 O LYS B 8 -4.871 4.539 2.646 1.00 0.00 O ATOM 595 CB LYS B 8 -7.310 3.269 1.317 1.00 0.00 C ATOM 596 CG LYS B 8 -6.941 2.494 0.054 1.00 0.00 C ATOM 597 CD LYS B 8 -7.559 3.118 -1.187 1.00 0.00 C ATOM 598 CE LYS B 8 -7.048 2.454 -2.457 1.00 0.00 C ATOM 599 NZ LYS B 8 -7.747 1.167 -2.736 1.00 0.00 N ATOM 0 H LYS B 8 -8.078 3.697 3.660 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.527 1.707 2.611 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.379 3.164 1.501 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -7.117 4.329 1.154 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.857 2.467 -0.053 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.278 1.462 0.149 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -8.644 3.028 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -7.328 4.183 -1.214 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -7.185 3.131 -3.300 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -5.977 2.272 -2.365 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -7.147 0.570 -3.341 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -7.936 0.673 -1.840 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -8.646 1.359 -3.222 1.00 0.00 H new ATOM 613 N ARG B 9 -4.125 2.465 2.193 1.00 0.00 N ATOM 614 CA ARG B 9 -2.722 2.886 2.066 1.00 0.00 C ATOM 615 C ARG B 9 -2.136 2.409 0.740 1.00 0.00 C ATOM 616 O ARG B 9 -2.614 1.431 0.169 1.00 0.00 O ATOM 617 CB ARG B 9 -1.870 2.339 3.222 1.00 0.00 C ATOM 618 CG ARG B 9 -2.592 2.272 4.560 1.00 0.00 C ATOM 619 CD ARG B 9 -2.765 3.651 5.177 1.00 0.00 C ATOM 620 NE ARG B 9 -1.530 4.340 5.340 1.00 0.00 N ATOM 621 CZ ARG B 9 -0.788 4.269 6.424 1.00 0.00 C ATOM 622 NH1 ARG B 9 -1.014 3.369 7.379 1.00 0.00 N ATOM 623 NH2 ARG B 9 0.183 5.116 6.521 1.00 0.00 N ATOM 0 H ARG B 9 -4.282 1.468 2.047 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.704 3.975 2.100 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.523 1.339 2.960 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.984 2.965 3.332 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.570 1.810 4.423 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.031 1.635 5.244 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.427 4.245 4.548 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.252 3.552 6.147 1.00 0.00 H new ATOM 0 HE ARG B 9 -1.201 4.923 4.571 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.783 2.706 7.283 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -0.418 3.343 8.206 1.00 0.00 H new ATOM 0 HH21 ARG B 9 0.343 5.796 5.778 1.00 0.00 H new ATOM 0 HH22 ARG B 9 0.789 5.105 7.341 1.00 0.00 H new ATOM 637 N CYS B 10 -1.092 3.091 0.255 1.00 0.00 N ATOM 638 CA CYS B 10 -0.451 2.697 -1.004 1.00 0.00 C ATOM 639 C CYS B 10 1.065 2.812 -0.932 1.00 0.00 C ATOM 640 O CYS B 10 1.615 3.910 -0.817 1.00 0.00 O ATOM 641 CB CYS B 10 -0.976 3.509 -2.195 1.00 0.00 C ATOM 642 SG CYS B 10 -2.792 3.629 -2.282 1.00 0.00 S ATOM 0 H CYS B 10 -0.678 3.906 0.707 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.711 1.650 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.560 4.515 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.609 3.058 -3.117 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.248 2.722 -3.094 1.00 0.00 H new ATOM 647 N PHE B 11 1.735 1.663 -1.030 1.00 0.00 N ATOM 648 CA PHE B 11 3.188 1.618 -1.009 1.00 0.00 C ATOM 649 C PHE B 11 3.726 1.056 -2.320 1.00 0.00 C ATOM 650 O PHE B 11 3.206 0.068 -2.843 1.00 0.00 O ATOM 651 CB PHE B 11 3.717 0.756 0.150 1.00 0.00 C ATOM 652 CG PHE B 11 3.517 -0.726 -0.049 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.423 -1.476 -0.807 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.428 -1.375 0.521 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.238 -2.841 -0.986 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.240 -2.741 0.345 1.00 0.00 C ATOM 657 CZ PHE B 11 3.147 -3.474 -0.408 1.00 0.00 C ATOM 0 H PHE B 11 1.288 0.751 -1.125 1.00 0.00 H new ATOM 0 HA PHE B 11 3.533 2.643 -0.871 1.00 0.00 H new ATOM 0 HB2 PHE B 11 4.781 0.955 0.281 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.220 1.059 1.071 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.275 -0.989 -1.258 1.00 0.00 H new ATOM 0 HD2 PHE B 11 1.719 -0.811 1.108 1.00 0.00 H new ATOM 0 HE1 PHE B 11 4.943 -3.409 -1.575 1.00 0.00 H new ATOM 0 HE2 PHE B 11 1.389 -3.232 0.794 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.004 -4.536 -0.544 1.00 0.00 H new ATOM 667 N TYR B 12 4.794 1.655 -2.819 1.00 0.00 N ATOM 668 CA TYR B 12 5.435 1.178 -4.027 1.00 0.00 C ATOM 669 C TYR B 12 6.418 0.086 -3.653 1.00 0.00 C ATOM 670 O TYR B 12 7.133 0.222 -2.660 1.00 0.00 O ATOM 671 CB TYR B 12 6.174 2.307 -4.733 1.00 0.00 C ATOM 672 CG TYR B 12 5.309 2.963 -5.777 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.265 2.468 -7.064 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.538 4.086 -5.483 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.512 3.059 -8.038 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.766 4.696 -6.442 1.00 0.00 C ATOM 677 CZ TYR B 12 3.755 4.186 -7.737 1.00 0.00 C ATOM 678 OH TYR B 12 2.991 4.789 -8.712 1.00 0.00 O ATOM 0 H TYR B 12 5.235 2.475 -2.403 1.00 0.00 H new ATOM 0 HA TYR B 12 4.675 0.792 -4.706 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.490 3.050 -4.001 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.078 1.916 -5.201 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.842 1.588 -7.308 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.548 4.485 -4.480 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.504 2.653 -9.039 1.00 0.00 H new ATOM 0 HE2 TYR B 12 3.173 5.564 -6.193 1.00 0.00 H new ATOM 0 HH TYR B 12 2.899 4.183 -9.477 1.00 0.00 H new ATOM 688 N PHE B 13 6.476 -0.982 -4.434 1.00 0.00 N ATOM 689 CA PHE B 13 7.423 -2.051 -4.139 1.00 0.00 C ATOM 690 C PHE B 13 8.436 -2.144 -5.237 1.00 0.00 C ATOM 691 O PHE B 13 8.094 -2.348 -6.402 1.00 0.00 O ATOM 692 CB PHE B 13 6.744 -3.396 -3.950 1.00 0.00 C ATOM 693 CG PHE B 13 7.628 -4.372 -3.228 1.00 0.00 C ATOM 694 CD1 PHE B 13 7.788 -4.265 -1.857 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.302 -5.393 -3.906 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.585 -5.152 -1.163 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.106 -6.287 -3.226 1.00 0.00 C ATOM 698 CZ PHE B 13 9.246 -6.173 -1.846 1.00 0.00 C ATOM 0 H PHE B 13 5.894 -1.132 -5.258 1.00 0.00 H new ATOM 0 HA PHE B 13 7.911 -1.801 -3.197 1.00 0.00 H new ATOM 0 HB2 PHE B 13 5.819 -3.260 -3.390 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.470 -3.805 -4.923 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.281 -3.475 -1.323 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.192 -5.484 -4.977 1.00 0.00 H new ATOM 0 HE1 PHE B 13 8.697 -5.056 -0.093 1.00 0.00 H new ATOM 0 HE2 PHE B 13 9.623 -7.069 -3.762 1.00 0.00 H new ATOM 0 HZ PHE B 13 9.865 -6.873 -1.305 1.00 0.00 H new ATOM 708 N ASN B 14 9.687 -1.991 -4.856 1.00 0.00 N ATOM 709 CA ASN B 14 10.757 -2.047 -5.805 1.00 0.00 C ATOM 710 C ASN B 14 11.330 -3.439 -5.781 1.00 0.00 C ATOM 711 O ASN B 14 12.370 -3.649 -5.187 1.00 0.00 O ATOM 712 CB ASN B 14 11.851 -1.025 -5.459 1.00 0.00 C ATOM 713 CG ASN B 14 12.771 -0.679 -6.620 1.00 0.00 C ATOM 714 OD1 ASN B 14 13.949 -0.390 -6.421 1.00 0.00 O ATOM 715 ND2 ASN B 14 12.242 -0.695 -7.829 1.00 0.00 N ATOM 0 H ASN B 14 9.979 -1.827 -3.892 1.00 0.00 H new ATOM 0 HA ASN B 14 10.378 -1.805 -6.798 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.378 -0.111 -5.100 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.452 -1.417 -4.638 1.00 0.00 H new ATOM 0 HD21 ASN B 14 12.815 -0.462 -8.640 1.00 0.00 H new ATOM 0 HD22 ASN B 14 11.260 -0.940 -7.953 1.00 0.00 H new ATOM 722 N ARG B 15 10.623 -4.395 -6.377 1.00 0.00 N ATOM 723 CA ARG B 15 11.059 -5.788 -6.365 1.00 0.00 C ATOM 724 C ARG B 15 12.558 -5.946 -6.667 1.00 0.00 C ATOM 725 O ARG B 15 13.148 -6.954 -6.273 1.00 0.00 O ATOM 726 CB ARG B 15 10.167 -6.658 -7.260 1.00 0.00 C ATOM 727 CG ARG B 15 10.877 -7.827 -7.921 1.00 0.00 C ATOM 728 CD ARG B 15 10.533 -9.148 -7.241 1.00 0.00 C ATOM 729 NE ARG B 15 10.915 -9.156 -5.827 1.00 0.00 N ATOM 730 CZ ARG B 15 12.113 -9.534 -5.372 1.00 0.00 C ATOM 731 NH1 ARG B 15 13.061 -9.942 -6.214 1.00 0.00 N ATOM 732 NH2 ARG B 15 12.366 -9.500 -4.068 1.00 0.00 N ATOM 0 H ARG B 15 9.747 -4.231 -6.874 1.00 0.00 H new ATOM 0 HA ARG B 15 10.936 -6.156 -5.346 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.341 -7.043 -6.662 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.732 -6.029 -8.037 1.00 0.00 H new ATOM 0 HG2 ARG B 15 10.598 -7.875 -8.974 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.955 -7.667 -7.884 1.00 0.00 H new ATOM 0 HD2 ARG B 15 9.462 -9.332 -7.328 1.00 0.00 H new ATOM 0 HD3 ARG B 15 11.039 -9.964 -7.757 1.00 0.00 H new ATOM 0 HE ARG B 15 10.220 -8.853 -5.144 1.00 0.00 H new ATOM 0 HH11 ARG B 15 12.876 -9.968 -7.217 1.00 0.00 H new ATOM 0 HH12 ARG B 15 13.972 -10.228 -5.856 1.00 0.00 H new ATOM 0 HH21 ARG B 15 11.646 -9.186 -3.417 1.00 0.00 H new ATOM 0 HH22 ARG B 15 13.280 -9.788 -3.718 1.00 0.00 H new ATOM 746 N ILE B 16 13.212 -4.936 -7.272 1.00 0.00 N ATOM 747 CA ILE B 16 14.611 -4.998 -7.486 1.00 0.00 C ATOM 748 C ILE B 16 15.295 -4.998 -6.143 1.00 0.00 C ATOM 749 O ILE B 16 16.112 -5.859 -5.813 1.00 0.00 O ATOM 750 CB ILE B 16 15.062 -3.789 -8.244 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.666 -3.901 -9.710 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.538 -3.689 -8.055 1.00 0.00 C ATOM 753 CD1 ILE B 16 14.022 -5.207 -10.144 1.00 0.00 C ATOM 0 H ILE B 16 12.766 -4.083 -7.609 1.00 0.00 H new ATOM 0 HA ILE B 16 14.856 -5.897 -8.051 1.00 0.00 H new ATOM 0 HB ILE B 16 14.584 -2.881 -7.876 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.976 -3.089 -9.939 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.558 -3.743 -10.317 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.915 -2.819 -8.592 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.763 -3.586 -6.993 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.016 -4.589 -8.442 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.787 -5.161 -11.207 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.711 -6.031 -9.960 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.105 -5.367 -9.577 1.00 0.00 H new ATOM 765 N THR B 17 14.888 -4.008 -5.375 1.00 0.00 N ATOM 766 CA THR B 17 15.348 -3.796 -4.038 1.00 0.00 C ATOM 767 C THR B 17 14.390 -4.425 -3.063 1.00 0.00 C ATOM 768 O THR B 17 14.493 -4.214 -1.854 1.00 0.00 O ATOM 769 CB THR B 17 15.482 -2.305 -3.833 1.00 0.00 C ATOM 770 OG1 THR B 17 14.216 -1.684 -3.682 1.00 0.00 O ATOM 771 CG2 THR B 17 16.191 -1.712 -5.016 1.00 0.00 C ATOM 0 H THR B 17 14.207 -3.314 -5.683 1.00 0.00 H new ATOM 0 HA THR B 17 16.317 -4.265 -3.869 1.00 0.00 H new ATOM 0 HB THR B 17 16.051 -2.133 -2.919 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.298 -0.725 -3.868 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.293 -0.636 -4.877 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.180 -2.161 -5.110 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.616 -1.909 -5.921 1.00 0.00 H new ATOM 779 N GLY B 18 13.420 -5.156 -3.645 1.00 0.00 N ATOM 780 CA GLY B 18 12.336 -5.766 -2.902 1.00 0.00 C ATOM 781 C GLY B 18 11.997 -4.948 -1.681 1.00 0.00 C ATOM 782 O GLY B 18 11.636 -5.481 -0.630 1.00 0.00 O ATOM 0 H GLY B 18 13.379 -5.332 -4.649 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.457 -5.856 -3.540 1.00 0.00 H new ATOM 0 HA3 GLY B 18 12.617 -6.776 -2.602 1.00 0.00 H new ATOM 786 N LYS B 19 12.155 -3.630 -1.832 1.00 0.00 N ATOM 787 CA LYS B 19 11.904 -2.699 -0.768 1.00 0.00 C ATOM 788 C LYS B 19 10.643 -1.905 -1.046 1.00 0.00 C ATOM 789 O LYS B 19 10.124 -1.912 -2.164 1.00 0.00 O ATOM 790 CB LYS B 19 13.122 -1.811 -0.555 1.00 0.00 C ATOM 791 CG LYS B 19 13.019 -0.481 -1.242 1.00 0.00 C ATOM 792 CD LYS B 19 13.648 0.636 -0.421 1.00 0.00 C ATOM 793 CE LYS B 19 15.090 0.318 -0.051 1.00 0.00 C ATOM 794 NZ LYS B 19 16.021 0.528 -1.195 1.00 0.00 N ATOM 0 H LYS B 19 12.461 -3.195 -2.702 1.00 0.00 H new ATOM 0 HA LYS B 19 11.735 -3.243 0.161 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.262 -1.649 0.514 1.00 0.00 H new ATOM 0 HB3 LYS B 19 14.009 -2.331 -0.917 1.00 0.00 H new ATOM 0 HG2 LYS B 19 13.509 -0.536 -2.214 1.00 0.00 H new ATOM 0 HG3 LYS B 19 11.970 -0.249 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS B 19 13.614 1.567 -0.987 1.00 0.00 H new ATOM 0 HD3 LYS B 19 13.065 0.793 0.487 1.00 0.00 H new ATOM 0 HE2 LYS B 19 15.396 0.946 0.785 1.00 0.00 H new ATOM 0 HE3 LYS B 19 15.158 -0.716 0.286 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 16.992 0.300 -0.899 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 15.746 -0.090 -1.985 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 15.977 1.521 -1.501 1.00 0.00 H new ATOM 808 N ARG B 20 10.121 -1.270 -0.012 1.00 0.00 N ATOM 809 CA ARG B 20 8.876 -0.529 -0.146 1.00 0.00 C ATOM 810 C ARG B 20 8.965 0.948 0.203 1.00 0.00 C ATOM 811 O ARG B 20 9.723 1.372 1.077 1.00 0.00 O ATOM 812 CB ARG B 20 7.795 -1.196 0.704 1.00 0.00 C ATOM 813 CG ARG B 20 7.891 -0.876 2.190 1.00 0.00 C ATOM 814 CD ARG B 20 6.640 -1.315 2.934 1.00 0.00 C ATOM 815 NE ARG B 20 6.803 -1.219 4.386 1.00 0.00 N ATOM 816 CZ ARG B 20 5.870 -0.752 5.222 1.00 0.00 C ATOM 817 NH1 ARG B 20 4.688 -0.340 4.765 1.00 0.00 N ATOM 818 NH2 ARG B 20 6.119 -0.701 6.527 1.00 0.00 N ATOM 0 H ARG B 20 10.533 -1.251 0.921 1.00 0.00 H new ATOM 0 HA ARG B 20 8.626 -0.560 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG B 20 6.816 -0.885 0.338 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.857 -2.276 0.571 1.00 0.00 H new ATOM 0 HG2 ARG B 20 8.763 -1.374 2.615 1.00 0.00 H new ATOM 0 HG3 ARG B 20 8.039 0.196 2.324 1.00 0.00 H new ATOM 0 HD2 ARG B 20 5.797 -0.698 2.622 1.00 0.00 H new ATOM 0 HD3 ARG B 20 6.399 -2.343 2.663 1.00 0.00 H new ATOM 0 HE ARG B 20 7.688 -1.529 4.787 1.00 0.00 H new ATOM 0 HH11 ARG B 20 4.486 -0.379 3.766 1.00 0.00 H new ATOM 0 HH12 ARG B 20 3.985 0.014 5.414 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.019 -1.017 6.887 1.00 0.00 H new ATOM 0 HH22 ARG B 20 5.410 -0.345 7.168 1.00 0.00 H new ATOM 832 N GLN B 21 8.135 1.708 -0.506 1.00 0.00 N ATOM 833 CA GLN B 21 8.009 3.141 -0.344 1.00 0.00 C ATOM 834 C GLN B 21 6.528 3.502 -0.269 1.00 0.00 C ATOM 835 O GLN B 21 5.686 2.711 -0.669 1.00 0.00 O ATOM 836 CB GLN B 21 8.548 3.836 -1.570 1.00 0.00 C ATOM 837 CG GLN B 21 9.818 3.281 -2.126 1.00 0.00 C ATOM 838 CD GLN B 21 10.906 4.309 -2.280 1.00 0.00 C ATOM 839 OE1 GLN B 21 11.917 4.271 -1.579 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.708 5.235 -3.198 1.00 0.00 N ATOM 0 H GLN B 21 7.519 1.329 -1.225 1.00 0.00 H new ATOM 0 HA GLN B 21 8.549 3.441 0.554 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.786 3.801 -2.349 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.708 4.887 -1.328 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.173 2.483 -1.474 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.614 2.831 -3.098 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.854 5.226 -3.755 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.409 5.960 -3.351 1.00 0.00 H new ATOM 849 N PHE B 22 6.217 4.720 0.140 1.00 0.00 N ATOM 850 CA PHE B 22 4.832 5.193 0.131 1.00 0.00 C ATOM 851 C PHE B 22 4.730 6.277 -0.951 1.00 0.00 C ATOM 852 O PHE B 22 4.018 7.274 -0.817 1.00 0.00 O ATOM 853 CB PHE B 22 4.443 5.751 1.490 1.00 0.00 C ATOM 854 CG PHE B 22 3.686 4.767 2.332 1.00 0.00 C ATOM 855 CD1 PHE B 22 4.148 3.463 2.470 1.00 0.00 C ATOM 856 CD2 PHE B 22 2.509 5.131 2.980 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.457 2.545 3.236 1.00 0.00 C ATOM 858 CE2 PHE B 22 1.814 4.216 3.746 1.00 0.00 C ATOM 859 CZ PHE B 22 2.290 2.924 3.872 1.00 0.00 C ATOM 0 H PHE B 22 6.896 5.400 0.482 1.00 0.00 H new ATOM 0 HA PHE B 22 4.149 4.371 -0.083 1.00 0.00 H new ATOM 0 HB2 PHE B 22 5.343 6.059 2.022 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.835 6.644 1.349 1.00 0.00 H new ATOM 0 HD1 PHE B 22 5.059 3.164 1.972 1.00 0.00 H new ATOM 0 HD2 PHE B 22 2.135 6.140 2.883 1.00 0.00 H new ATOM 0 HE1 PHE B 22 3.827 1.535 3.338 1.00 0.00 H new ATOM 0 HE2 PHE B 22 0.902 4.509 4.245 1.00 0.00 H new ATOM 0 HZ PHE B 22 1.747 2.207 4.470 1.00 0.00 H new ATOM 869 N GLU B 23 5.547 6.073 -1.983 1.00 0.00 N ATOM 870 CA GLU B 23 5.724 6.984 -3.101 1.00 0.00 C ATOM 871 C GLU B 23 6.038 6.279 -4.373 1.00 0.00 C ATOM 872 O GLU B 23 6.558 5.174 -4.357 1.00 0.00 O ATOM 873 CB GLU B 23 6.961 7.826 -2.796 1.00 0.00 C ATOM 874 CG GLU B 23 8.049 7.752 -3.879 1.00 0.00 C ATOM 875 CD GLU B 23 9.362 8.379 -3.449 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.872 8.016 -2.368 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.884 9.231 -4.199 1.00 0.00 O ATOM 0 H GLU B 23 6.124 5.235 -2.062 1.00 0.00 H new ATOM 0 HA GLU B 23 4.799 7.549 -3.218 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.658 8.866 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.385 7.500 -1.846 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.221 6.708 -4.142 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.692 8.253 -4.779 1.00 0.00 H new ATOM 884 N ARG B 24 5.861 7.026 -5.457 1.00 0.00 N ATOM 885 CA ARG B 24 6.275 6.590 -6.752 1.00 0.00 C ATOM 886 C ARG B 24 7.660 7.211 -6.939 1.00 0.00 C ATOM 887 O ARG B 24 7.811 8.410 -7.182 1.00 0.00 O ATOM 888 CB ARG B 24 5.286 6.995 -7.813 1.00 0.00 C ATOM 889 CG ARG B 24 5.742 6.619 -9.187 1.00 0.00 C ATOM 890 CD ARG B 24 4.911 7.316 -10.239 1.00 0.00 C ATOM 891 NE ARG B 24 5.615 7.438 -11.505 1.00 0.00 N ATOM 892 CZ ARG B 24 6.524 8.383 -11.775 1.00 0.00 C ATOM 893 NH1 ARG B 24 6.846 9.292 -10.857 1.00 0.00 N ATOM 894 NH2 ARG B 24 7.114 8.419 -12.965 1.00 0.00 N ATOM 0 H ARG B 24 5.425 7.948 -5.445 1.00 0.00 H new ATOM 0 HA ARG B 24 6.320 5.505 -6.841 1.00 0.00 H new ATOM 0 HB2 ARG B 24 4.325 6.523 -7.610 1.00 0.00 H new ATOM 0 HB3 ARG B 24 5.128 8.073 -7.767 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.792 6.885 -9.312 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.669 5.539 -9.316 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.984 6.763 -10.393 1.00 0.00 H new ATOM 0 HD3 ARG B 24 4.634 8.308 -9.882 1.00 0.00 H new ATOM 0 HE ARG B 24 5.402 6.759 -12.236 1.00 0.00 H new ATOM 0 HH11 ARG B 24 6.399 9.272 -9.940 1.00 0.00 H new ATOM 0 HH12 ARG B 24 7.540 10.009 -11.070 1.00 0.00 H new ATOM 0 HH21 ARG B 24 6.874 7.726 -13.674 1.00 0.00 H new ATOM 0 HH22 ARG B 24 7.806 9.140 -13.169 1.00 0.00 H new ATOM 908 N PRO B 25 8.671 6.370 -6.714 1.00 0.00 N ATOM 909 CA PRO B 25 10.095 6.718 -6.722 1.00 0.00 C ATOM 910 C PRO B 25 10.511 7.707 -7.788 1.00 0.00 C ATOM 911 O PRO B 25 9.902 7.817 -8.854 1.00 0.00 O ATOM 912 CB PRO B 25 10.789 5.396 -6.859 1.00 0.00 C ATOM 913 CG PRO B 25 9.811 4.382 -6.368 1.00 0.00 C ATOM 914 CD PRO B 25 8.455 4.981 -6.368 1.00 0.00 C ATOM 0 HA PRO B 25 10.364 7.254 -5.812 1.00 0.00 H new ATOM 0 HB2 PRO B 25 11.067 5.204 -7.895 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.708 5.372 -6.273 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.832 3.498 -7.006 1.00 0.00 H new ATOM 0 HG3 PRO B 25 10.079 4.056 -5.363 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.804 4.489 -7.090 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.979 4.885 -5.392 1.00 0.00 H new ATOM 922 N SER B 26 11.559 8.437 -7.428 1.00 0.00 N ATOM 923 CA SER B 26 12.160 9.488 -8.244 1.00 0.00 C ATOM 924 C SER B 26 12.054 9.227 -9.704 1.00 0.00 C ATOM 925 O SER B 26 11.700 10.107 -10.492 1.00 0.00 O ATOM 926 CB SER B 26 13.612 9.639 -7.877 1.00 0.00 C ATOM 927 OG SER B 26 14.266 10.595 -8.697 1.00 0.00 O ATOM 0 H SER B 26 12.030 8.311 -6.532 1.00 0.00 H new ATOM 0 HA SER B 26 11.605 10.403 -8.038 1.00 0.00 H new ATOM 0 HB2 SER B 26 13.694 9.940 -6.832 1.00 0.00 H new ATOM 0 HB3 SER B 26 14.113 8.676 -7.972 1.00 0.00 H new ATOM 0 HG SER B 26 15.206 10.667 -8.429 1.00 0.00 H new ATOM 933 N ASP B 27 12.331 8.000 -10.032 1.00 0.00 N ATOM 934 CA ASP B 27 12.247 7.534 -11.391 1.00 0.00 C ATOM 935 C ASP B 27 13.345 8.107 -12.298 1.00 0.00 C ATOM 936 O ASP B 27 13.725 9.285 -12.119 1.00 0.00 O ATOM 937 CB ASP B 27 10.862 7.882 -11.865 1.00 0.00 C ATOM 938 CG ASP B 27 10.808 8.548 -13.229 1.00 0.00 C ATOM 939 OD1 ASP B 27 10.771 7.819 -14.243 1.00 0.00 O ATOM 940 OD2 ASP B 27 10.805 9.795 -13.282 1.00 0.00 O ATOM 941 OXT ASP B 27 13.815 7.365 -13.186 1.00 0.00 O ATOM 0 H ASP B 27 12.624 7.288 -9.363 1.00 0.00 H new ATOM 0 HA ASP B 27 12.417 6.458 -11.436 1.00 0.00 H new ATOM 0 HB2 ASP B 27 10.264 6.971 -11.896 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.398 8.544 -11.134 1.00 0.00 H new TER 946 ASP B 27