USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 CYS SG : rot -81:sc= 0.809 USER MOD Set 1.2: A 34 CYS SG : rot -144:sc= 1.42 USER MOD Set 2.1: A 12 THR OG1 : rot 174:sc= 0.977 USER MOD Set 2.2: A 14 LYS NZ :NH3+ -178:sc= 0.357! (180deg=-0.732!) USER MOD Set 3.1: A 6 CYS SG : rot -83:sc= -2.66! USER MOD Set 3.2: A 13 CYS SG : rot -161:sc= 1.8 USER MOD Set 3.3: A 27 CYS SG : rot -179:sc= 0.2 USER MOD Set 3.4: A 29 LYS NZ :NH3+ -150:sc= 0.154 (180deg=-0.158) USER MOD Set 3.5: A 33 CYS SG : rot -47:sc= -0.872 USER MOD Single : A 1 PHE N :NH3+ -172:sc= -0.0406 (180deg=-0.134) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= -0.0303 (180deg=-0.296) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 173:sc=-0.00822 (180deg=-0.0995) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.293! K(o=0.29!,f=-0.26) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0494 (180deg=-0.355) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -178:sc= 1.33 (180deg=1.28) USER MOD Single : A 36 THR OG1 : rot -9:sc= 0.629 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot -41:sc= 0.345 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.528 -10.720 0.284 1.00 0.00 N ATOM 2 CA PHE A 1 9.356 -11.613 0.436 1.00 0.00 C ATOM 3 C PHE A 1 8.134 -10.845 0.946 1.00 0.00 C ATOM 4 O PHE A 1 6.997 -11.255 0.699 1.00 0.00 O ATOM 5 CB PHE A 1 9.689 -12.771 1.385 1.00 0.00 C ATOM 6 CG PHE A 1 8.582 -13.781 1.518 1.00 0.00 C ATOM 7 CD1 PHE A 1 8.348 -14.704 0.513 1.00 0.00 C ATOM 8 CD2 PHE A 1 7.775 -13.800 2.644 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.329 -15.630 0.629 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.755 -14.723 2.764 1.00 0.00 C ATOM 11 CZ PHE A 1 6.531 -15.639 1.756 1.00 0.00 C ATOM 0 H1 PHE A 1 11.298 -11.235 -0.189 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.262 -9.893 -0.288 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.848 -10.404 1.222 1.00 0.00 H new ATOM 0 HA PHE A 1 9.113 -12.017 -0.547 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.587 -13.275 1.028 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.920 -12.367 2.370 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.968 -14.700 -0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 1 7.945 -13.086 3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.157 -16.346 -0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.132 -14.728 3.647 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.733 -16.361 1.849 1.00 0.00 H new ATOM 21 N PHE A 2 8.361 -9.731 1.645 1.00 0.00 N ATOM 22 CA PHE A 2 7.262 -8.919 2.171 1.00 0.00 C ATOM 23 C PHE A 2 6.274 -8.552 1.069 1.00 0.00 C ATOM 24 O PHE A 2 5.098 -8.926 1.118 1.00 0.00 O ATOM 25 CB PHE A 2 7.787 -7.637 2.820 1.00 0.00 C ATOM 26 CG PHE A 2 8.481 -7.844 4.137 1.00 0.00 C ATOM 27 CD1 PHE A 2 7.776 -8.289 5.242 1.00 0.00 C ATOM 28 CD2 PHE A 2 9.834 -7.580 4.271 1.00 0.00 C ATOM 29 CE1 PHE A 2 8.408 -8.470 6.458 1.00 0.00 C ATOM 30 CE2 PHE A 2 10.472 -7.758 5.484 1.00 0.00 C ATOM 31 CZ PHE A 2 9.758 -8.204 6.579 1.00 0.00 C ATOM 0 H PHE A 2 9.291 -9.372 1.859 1.00 0.00 H new ATOM 0 HA PHE A 2 6.751 -9.519 2.924 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.479 -7.153 2.131 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.953 -6.951 2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.720 -8.497 5.153 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.397 -7.231 3.418 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.847 -8.819 7.312 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.528 -7.549 5.576 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.254 -8.344 7.528 1.00 0.00 H new ATOM 41 N ASP A 3 6.751 -7.845 0.060 1.00 0.00 N ATOM 42 CA ASP A 3 5.874 -7.394 -1.002 1.00 0.00 C ATOM 43 C ASP A 3 5.753 -8.432 -2.102 1.00 0.00 C ATOM 44 O ASP A 3 5.059 -8.218 -3.097 1.00 0.00 O ATOM 45 CB ASP A 3 6.317 -6.057 -1.575 1.00 0.00 C ATOM 46 CG ASP A 3 7.678 -6.116 -2.235 1.00 0.00 C ATOM 47 OD1 ASP A 3 8.697 -6.026 -1.516 1.00 0.00 O ATOM 48 OD2 ASP A 3 7.737 -6.243 -3.473 1.00 0.00 O ATOM 0 H ASP A 3 7.729 -7.574 -0.045 1.00 0.00 H new ATOM 0 HA ASP A 3 4.889 -7.254 -0.557 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.581 -5.719 -2.304 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.339 -5.315 -0.776 1.00 0.00 H new ATOM 53 N GLU A 4 6.417 -9.557 -1.917 1.00 0.00 N ATOM 54 CA GLU A 4 6.182 -10.706 -2.769 1.00 0.00 C ATOM 55 C GLU A 4 4.801 -11.247 -2.432 1.00 0.00 C ATOM 56 O GLU A 4 4.020 -11.610 -3.311 1.00 0.00 O ATOM 57 CB GLU A 4 7.245 -11.785 -2.557 1.00 0.00 C ATOM 58 CG GLU A 4 7.162 -12.919 -3.565 1.00 0.00 C ATOM 59 CD GLU A 4 8.136 -14.040 -3.274 1.00 0.00 C ATOM 60 OE1 GLU A 4 9.347 -13.862 -3.518 1.00 0.00 O ATOM 61 OE2 GLU A 4 7.692 -15.111 -2.813 1.00 0.00 O ATOM 0 H GLU A 4 7.118 -9.699 -1.190 1.00 0.00 H new ATOM 0 HA GLU A 4 6.238 -10.409 -3.816 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.233 -11.328 -2.616 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.142 -12.194 -1.552 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.148 -13.319 -3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.356 -12.526 -4.563 1.00 0.00 H new ATOM 68 N LYS A 5 4.503 -11.254 -1.135 1.00 0.00 N ATOM 69 CA LYS A 5 3.171 -11.572 -0.657 1.00 0.00 C ATOM 70 C LYS A 5 2.201 -10.463 -1.057 1.00 0.00 C ATOM 71 O LYS A 5 1.044 -10.726 -1.367 1.00 0.00 O ATOM 72 CB LYS A 5 3.175 -11.760 0.865 1.00 0.00 C ATOM 73 CG LYS A 5 1.796 -12.027 1.459 1.00 0.00 C ATOM 74 CD LYS A 5 1.180 -13.303 0.906 1.00 0.00 C ATOM 75 CE LYS A 5 1.827 -14.550 1.488 1.00 0.00 C ATOM 76 NZ LYS A 5 1.553 -14.687 2.942 1.00 0.00 N ATOM 0 H LYS A 5 5.174 -11.041 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 5 2.846 -12.507 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.835 -12.590 1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.593 -10.868 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.876 -12.102 2.543 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.139 -11.184 1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.112 -13.314 1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.284 -13.314 -0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.456 -15.431 0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.904 -14.511 1.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.735 -15.667 3.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.173 -14.043 3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.559 -14.446 3.132 1.00 0.00 H new ATOM 90 N CYS A 6 2.685 -9.223 -1.059 1.00 0.00 N ATOM 91 CA CYS A 6 1.879 -8.095 -1.515 1.00 0.00 C ATOM 92 C CYS A 6 1.448 -8.311 -2.967 1.00 0.00 C ATOM 93 O CYS A 6 0.275 -8.154 -3.314 1.00 0.00 O ATOM 94 CB CYS A 6 2.669 -6.789 -1.388 1.00 0.00 C ATOM 95 SG CYS A 6 1.713 -5.300 -1.745 1.00 0.00 S ATOM 0 H CYS A 6 3.626 -8.975 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 6 0.990 -8.026 -0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.067 -6.716 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.523 -6.828 -2.064 1.00 0.00 H new ATOM 0 HG CYS A 6 1.686 -5.099 -3.029 1.00 0.00 H new ATOM 101 N ASN A 7 2.402 -8.697 -3.807 1.00 0.00 N ATOM 102 CA ASN A 7 2.127 -8.979 -5.212 1.00 0.00 C ATOM 103 C ASN A 7 1.159 -10.147 -5.332 1.00 0.00 C ATOM 104 O ASN A 7 0.219 -10.113 -6.124 1.00 0.00 O ATOM 105 CB ASN A 7 3.423 -9.304 -5.951 1.00 0.00 C ATOM 106 CG ASN A 7 3.230 -9.407 -7.453 1.00 0.00 C ATOM 107 OD1 ASN A 7 2.936 -10.479 -7.983 1.00 0.00 O ATOM 108 ND2 ASN A 7 3.400 -8.295 -8.150 1.00 0.00 N ATOM 0 H ASN A 7 3.378 -8.822 -3.538 1.00 0.00 H new ATOM 0 HA ASN A 7 1.676 -8.094 -5.662 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.163 -8.533 -5.736 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.825 -10.245 -5.575 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.288 -8.306 -9.164 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.643 -7.427 -7.673 1.00 0.00 H new ATOM 115 N LYS A 8 1.406 -11.173 -4.530 1.00 0.00 N ATOM 116 CA LYS A 8 0.524 -12.336 -4.449 1.00 0.00 C ATOM 117 C LYS A 8 -0.903 -11.919 -4.083 1.00 0.00 C ATOM 118 O LYS A 8 -1.873 -12.498 -4.569 1.00 0.00 O ATOM 119 CB LYS A 8 1.066 -13.326 -3.410 1.00 0.00 C ATOM 120 CG LYS A 8 0.191 -14.553 -3.192 1.00 0.00 C ATOM 121 CD LYS A 8 0.121 -15.426 -4.433 1.00 0.00 C ATOM 122 CE LYS A 8 -0.746 -16.652 -4.202 1.00 0.00 C ATOM 123 NZ LYS A 8 -0.770 -17.549 -5.387 1.00 0.00 N ATOM 0 H LYS A 8 2.220 -11.226 -3.918 1.00 0.00 H new ATOM 0 HA LYS A 8 0.496 -12.816 -5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.058 -13.653 -3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.185 -12.807 -2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.584 -15.136 -2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.814 -14.237 -2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.280 -14.847 -5.265 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.126 -15.738 -4.717 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.373 -17.202 -3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.762 -16.338 -3.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.373 -18.373 -5.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.150 -17.033 -6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.196 -17.870 -5.599 1.00 0.00 H new ATOM 137 N LEU A 9 -1.021 -10.913 -3.225 1.00 0.00 N ATOM 138 CA LEU A 9 -2.320 -10.424 -2.786 1.00 0.00 C ATOM 139 C LEU A 9 -2.821 -9.284 -3.675 1.00 0.00 C ATOM 140 O LEU A 9 -3.869 -8.692 -3.408 1.00 0.00 O ATOM 141 CB LEU A 9 -2.238 -9.960 -1.331 1.00 0.00 C ATOM 142 CG LEU A 9 -1.911 -11.057 -0.313 1.00 0.00 C ATOM 143 CD1 LEU A 9 -1.801 -10.470 1.084 1.00 0.00 C ATOM 144 CD2 LEU A 9 -2.964 -12.154 -0.344 1.00 0.00 C ATOM 0 H LEU A 9 -0.227 -10.418 -2.818 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.033 -11.245 -2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.479 -9.181 -1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.190 -9.505 -1.057 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.951 -11.496 -0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.568 -11.263 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.009 -9.722 1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.747 -10.003 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.711 -12.922 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.939 -11.730 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.998 -12.597 -1.339 1.00 0.00 H new ATOM 156 N LYS A 10 -2.051 -8.977 -4.718 1.00 0.00 N ATOM 157 CA LYS A 10 -2.439 -7.992 -5.730 1.00 0.00 C ATOM 158 C LYS A 10 -2.481 -6.581 -5.148 1.00 0.00 C ATOM 159 O LYS A 10 -3.327 -5.767 -5.520 1.00 0.00 O ATOM 160 CB LYS A 10 -3.796 -8.339 -6.369 1.00 0.00 C ATOM 161 CG LYS A 10 -3.751 -9.490 -7.369 1.00 0.00 C ATOM 162 CD LYS A 10 -3.494 -10.831 -6.701 1.00 0.00 C ATOM 163 CE LYS A 10 -3.633 -11.987 -7.682 1.00 0.00 C ATOM 164 NZ LYS A 10 -2.711 -11.860 -8.841 1.00 0.00 N ATOM 0 H LYS A 10 -1.140 -9.404 -4.886 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.676 -8.023 -6.508 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.502 -8.590 -5.577 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.183 -7.453 -6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.695 -9.533 -7.912 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.969 -9.298 -8.104 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.492 -10.837 -6.272 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.195 -10.967 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.434 -12.925 -7.164 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.661 -12.033 -8.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.757 -12.724 -9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.991 -11.043 -9.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.739 -11.724 -8.498 1.00 0.00 H new ATOM 178 N GLY A 11 -1.561 -6.296 -4.242 1.00 0.00 N ATOM 179 CA GLY A 11 -1.477 -4.972 -3.665 1.00 0.00 C ATOM 180 C GLY A 11 -0.284 -4.203 -4.189 1.00 0.00 C ATOM 181 O GLY A 11 0.747 -4.797 -4.521 1.00 0.00 O ATOM 0 H GLY A 11 -0.869 -6.960 -3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.391 -4.420 -3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.409 -5.052 -2.580 1.00 0.00 H new ATOM 185 N THR A 12 -0.409 -2.889 -4.264 1.00 0.00 N ATOM 186 CA THR A 12 0.672 -2.053 -4.751 1.00 0.00 C ATOM 187 C THR A 12 1.351 -1.303 -3.612 1.00 0.00 C ATOM 188 O THR A 12 0.688 -0.727 -2.741 1.00 0.00 O ATOM 189 CB THR A 12 0.174 -1.050 -5.802 1.00 0.00 C ATOM 190 OG1 THR A 12 -1.088 -0.497 -5.400 1.00 0.00 O ATOM 191 CG2 THR A 12 0.042 -1.719 -7.160 1.00 0.00 C ATOM 0 H THR A 12 -1.250 -2.379 -3.993 1.00 0.00 H new ATOM 0 HA THR A 12 1.400 -2.717 -5.217 1.00 0.00 H new ATOM 0 HB THR A 12 0.904 -0.245 -5.882 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.349 0.211 -6.026 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.312 -0.992 -7.891 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.013 -2.104 -7.472 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.670 -2.542 -7.093 1.00 0.00 H new ATOM 199 N CYS A 13 2.672 -1.321 -3.620 1.00 0.00 N ATOM 200 CA CYS A 13 3.445 -0.637 -2.599 1.00 0.00 C ATOM 201 C CYS A 13 3.514 0.852 -2.902 1.00 0.00 C ATOM 202 O CYS A 13 3.938 1.263 -3.984 1.00 0.00 O ATOM 203 CB CYS A 13 4.852 -1.224 -2.506 1.00 0.00 C ATOM 204 SG CYS A 13 4.880 -3.025 -2.360 1.00 0.00 S ATOM 0 H CYS A 13 3.232 -1.803 -4.323 1.00 0.00 H new ATOM 0 HA CYS A 13 2.949 -0.778 -1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.417 -0.931 -3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.361 -0.791 -1.645 1.00 0.00 H new ATOM 0 HG CYS A 13 6.034 -3.405 -1.899 1.00 0.00 H new ATOM 210 N LYS A 14 3.078 1.654 -1.950 1.00 0.00 N ATOM 211 CA LYS A 14 3.078 3.094 -2.108 1.00 0.00 C ATOM 212 C LYS A 14 3.370 3.760 -0.772 1.00 0.00 C ATOM 213 O LYS A 14 3.409 3.089 0.259 1.00 0.00 O ATOM 214 CB LYS A 14 1.739 3.568 -2.680 1.00 0.00 C ATOM 215 CG LYS A 14 0.530 3.147 -1.858 1.00 0.00 C ATOM 216 CD LYS A 14 -0.767 3.576 -2.521 1.00 0.00 C ATOM 217 CE LYS A 14 -1.074 2.750 -3.762 1.00 0.00 C ATOM 218 NZ LYS A 14 -1.467 1.358 -3.418 1.00 0.00 N ATOM 0 H LYS A 14 2.717 1.329 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 14 3.861 3.377 -2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.753 4.655 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.630 3.179 -3.692 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.534 2.065 -1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.594 3.586 -0.862 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.587 3.479 -1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.704 4.630 -2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.877 3.225 -4.325 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.198 2.730 -4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.635 0.819 -4.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.705 0.907 -2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.337 1.374 -2.848 1.00 0.00 H new ATOM 232 N ASN A 15 3.593 5.059 -0.787 1.00 0.00 N ATOM 233 CA ASN A 15 3.915 5.784 0.428 1.00 0.00 C ATOM 234 C ASN A 15 2.650 6.095 1.218 1.00 0.00 C ATOM 235 O ASN A 15 2.597 5.889 2.433 1.00 0.00 O ATOM 236 CB ASN A 15 4.668 7.068 0.087 1.00 0.00 C ATOM 237 CG ASN A 15 6.107 6.810 -0.319 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.406 6.605 -1.496 1.00 0.00 O ATOM 239 ND2 ASN A 15 7.007 6.826 0.651 1.00 0.00 N ATOM 0 H ASN A 15 3.557 5.636 -1.628 1.00 0.00 H new ATOM 0 HA ASN A 15 4.556 5.159 1.050 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.152 7.583 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.652 7.734 0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.991 6.665 0.436 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.717 7.000 1.613 1.00 0.00 H new ATOM 246 N ASN A 16 1.628 6.569 0.522 1.00 0.00 N ATOM 247 CA ASN A 16 0.352 6.882 1.151 1.00 0.00 C ATOM 248 C ASN A 16 -0.771 6.113 0.469 1.00 0.00 C ATOM 249 O ASN A 16 -0.817 6.031 -0.755 1.00 0.00 O ATOM 250 CB ASN A 16 0.081 8.401 1.141 1.00 0.00 C ATOM 251 CG ASN A 16 0.382 9.098 -0.186 1.00 0.00 C ATOM 252 OD1 ASN A 16 0.836 10.243 -0.197 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.117 8.442 -1.305 1.00 0.00 N ATOM 0 H ASN A 16 1.657 6.746 -0.482 1.00 0.00 H new ATOM 0 HA ASN A 16 0.396 6.571 2.195 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.965 8.571 1.395 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.679 8.868 1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.288 8.884 -2.208 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.259 7.495 -1.264 1.00 0.00 H new ATOM 260 N CYS A 17 -1.668 5.549 1.266 1.00 0.00 N ATOM 261 CA CYS A 17 -2.707 4.668 0.747 1.00 0.00 C ATOM 262 C CYS A 17 -3.738 5.457 -0.051 1.00 0.00 C ATOM 263 O CYS A 17 -4.096 6.582 0.309 1.00 0.00 O ATOM 264 CB CYS A 17 -3.386 3.925 1.898 1.00 0.00 C ATOM 265 SG CYS A 17 -2.229 3.117 3.028 1.00 0.00 S ATOM 0 H CYS A 17 -1.698 5.686 2.276 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.242 3.942 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.998 4.629 2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.061 3.175 1.486 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.843 1.985 2.518 1.00 0.00 H new ATOM 271 N GLY A 18 -4.192 4.863 -1.146 1.00 0.00 N ATOM 272 CA GLY A 18 -5.149 5.510 -2.016 1.00 0.00 C ATOM 273 C GLY A 18 -6.578 5.239 -1.603 1.00 0.00 C ATOM 274 O GLY A 18 -6.838 4.879 -0.453 1.00 0.00 O ATOM 0 H GLY A 18 -3.908 3.931 -1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.970 6.585 -2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.998 5.165 -3.039 1.00 0.00 H new ATOM 278 N LYS A 19 -7.501 5.416 -2.541 1.00 0.00 N ATOM 279 CA LYS A 19 -8.925 5.242 -2.278 1.00 0.00 C ATOM 280 C LYS A 19 -9.227 3.853 -1.711 1.00 0.00 C ATOM 281 O LYS A 19 -8.871 2.833 -2.307 1.00 0.00 O ATOM 282 CB LYS A 19 -9.761 5.495 -3.554 1.00 0.00 C ATOM 283 CG LYS A 19 -9.689 4.394 -4.616 1.00 0.00 C ATOM 284 CD LYS A 19 -8.316 4.289 -5.270 1.00 0.00 C ATOM 285 CE LYS A 19 -8.019 5.480 -6.170 1.00 0.00 C ATOM 286 NZ LYS A 19 -8.988 5.586 -7.296 1.00 0.00 N ATOM 0 H LYS A 19 -7.285 5.683 -3.501 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.207 5.980 -1.527 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.803 5.629 -3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.432 6.432 -4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.942 3.438 -4.158 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.438 4.588 -5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.551 4.219 -4.497 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.263 3.371 -5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.048 6.396 -5.580 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.009 5.390 -6.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.607 6.224 -8.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.145 4.644 -7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.890 5.964 -6.943 1.00 0.00 H new ATOM 300 N ASN A 20 -9.856 3.838 -0.537 1.00 0.00 N ATOM 301 CA ASN A 20 -10.324 2.602 0.091 1.00 0.00 C ATOM 302 C ASN A 20 -9.210 1.566 0.212 1.00 0.00 C ATOM 303 O ASN A 20 -9.404 0.399 -0.115 1.00 0.00 O ATOM 304 CB ASN A 20 -11.494 2.012 -0.708 1.00 0.00 C ATOM 305 CG ASN A 20 -12.744 2.865 -0.632 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.938 3.784 -1.432 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.611 2.556 0.317 1.00 0.00 N ATOM 0 H ASN A 20 -10.055 4.679 0.005 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.656 2.855 1.098 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.197 1.902 -1.751 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.717 1.013 -0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.478 3.085 0.407 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.413 1.788 0.959 1.00 0.00 H new ATOM 314 N GLU A 21 -8.045 1.982 0.680 1.00 0.00 N ATOM 315 CA GLU A 21 -6.927 1.060 0.813 1.00 0.00 C ATOM 316 C GLU A 21 -6.603 0.769 2.269 1.00 0.00 C ATOM 317 O GLU A 21 -6.983 1.519 3.169 1.00 0.00 O ATOM 318 CB GLU A 21 -5.684 1.598 0.102 1.00 0.00 C ATOM 319 CG GLU A 21 -5.782 1.555 -1.413 1.00 0.00 C ATOM 320 CD GLU A 21 -4.431 1.491 -2.086 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.583 2.362 -1.822 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.203 0.554 -2.882 1.00 0.00 O ATOM 0 H GLU A 21 -7.849 2.940 0.971 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.230 0.126 0.340 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.513 2.627 0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.816 1.019 0.418 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.372 0.688 -1.710 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.316 2.439 -1.763 1.00 0.00 H new ATOM 329 N GLU A 22 -5.915 -0.343 2.482 1.00 0.00 N ATOM 330 CA GLU A 22 -5.478 -0.751 3.810 1.00 0.00 C ATOM 331 C GLU A 22 -3.974 -1.005 3.801 1.00 0.00 C ATOM 332 O GLU A 22 -3.379 -1.190 2.736 1.00 0.00 O ATOM 333 CB GLU A 22 -6.204 -2.029 4.236 1.00 0.00 C ATOM 334 CG GLU A 22 -5.847 -3.237 3.383 1.00 0.00 C ATOM 335 CD GLU A 22 -6.389 -4.534 3.944 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.318 -4.731 5.174 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.862 -5.378 3.156 1.00 0.00 O ATOM 0 H GLU A 22 -5.644 -0.988 1.740 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.712 0.046 4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.964 -2.245 5.277 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.280 -1.862 4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.236 -3.092 2.375 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.763 -3.308 3.299 1.00 0.00 H new ATOM 344 N LEU A 23 -3.365 -1.020 4.981 1.00 0.00 N ATOM 345 CA LEU A 23 -1.944 -1.311 5.099 1.00 0.00 C ATOM 346 C LEU A 23 -1.759 -2.786 5.408 1.00 0.00 C ATOM 347 O LEU A 23 -2.237 -3.282 6.431 1.00 0.00 O ATOM 348 CB LEU A 23 -1.308 -0.456 6.195 1.00 0.00 C ATOM 349 CG LEU A 23 0.104 0.042 5.886 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.123 0.718 4.533 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.582 0.999 6.965 1.00 0.00 C ATOM 0 H LEU A 23 -3.834 -0.834 5.868 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.451 -1.073 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.949 0.406 6.381 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.279 -1.036 7.117 1.00 0.00 H new ATOM 0 HG LEU A 23 0.782 -0.811 5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.131 1.071 4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.184 0.007 3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.564 1.564 4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.589 1.342 6.727 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.091 1.855 7.016 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.591 0.487 7.927 1.00 0.00 H new ATOM 363 N ILE A 24 -1.076 -3.492 4.522 1.00 0.00 N ATOM 364 CA ILE A 24 -0.997 -4.944 4.618 1.00 0.00 C ATOM 365 C ILE A 24 0.415 -5.419 4.941 1.00 0.00 C ATOM 366 O ILE A 24 0.594 -6.517 5.458 1.00 0.00 O ATOM 367 CB ILE A 24 -1.491 -5.612 3.317 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.387 -5.653 2.267 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.678 -4.841 2.782 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.204 -7.018 1.655 1.00 0.00 C ATOM 0 H ILE A 24 -0.571 -3.089 3.733 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.648 -5.241 5.440 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.782 -6.638 3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.616 -4.936 1.479 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.551 -5.337 2.722 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.031 -5.308 1.863 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.478 -4.845 3.522 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.381 -3.813 2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.596 -6.981 0.916 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.055 -7.734 2.434 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.131 -7.327 1.172 1.00 0.00 H new ATOM 382 N ALA A 25 1.416 -4.594 4.646 1.00 0.00 N ATOM 383 CA ALA A 25 2.803 -4.996 4.851 1.00 0.00 C ATOM 384 C ALA A 25 3.758 -3.850 4.605 1.00 0.00 C ATOM 385 O ALA A 25 3.384 -2.802 4.075 1.00 0.00 O ATOM 386 CB ALA A 25 3.161 -6.166 3.943 1.00 0.00 C ATOM 0 H ALA A 25 1.295 -3.654 4.269 1.00 0.00 H new ATOM 0 HA ALA A 25 2.901 -5.304 5.892 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.200 -6.452 4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.511 -7.012 4.167 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.029 -5.872 2.902 1.00 0.00 H new ATOM 392 N LEU A 26 4.991 -4.074 5.007 1.00 0.00 N ATOM 393 CA LEU A 26 6.062 -3.127 4.808 1.00 0.00 C ATOM 394 C LEU A 26 6.943 -3.585 3.658 1.00 0.00 C ATOM 395 O LEU A 26 7.435 -4.710 3.658 1.00 0.00 O ATOM 396 CB LEU A 26 6.880 -3.020 6.088 1.00 0.00 C ATOM 397 CG LEU A 26 6.206 -2.274 7.237 1.00 0.00 C ATOM 398 CD1 LEU A 26 7.083 -2.311 8.474 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.910 -0.835 6.844 1.00 0.00 C ATOM 0 H LEU A 26 5.279 -4.928 5.486 1.00 0.00 H new ATOM 0 HA LEU A 26 5.648 -2.149 4.564 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.127 -4.026 6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.821 -2.522 5.857 1.00 0.00 H new ATOM 0 HG LEU A 26 5.262 -2.770 7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.590 -1.775 9.285 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.250 -3.346 8.771 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.040 -1.838 8.256 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.430 -0.322 7.677 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.841 -0.327 6.593 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.246 -0.823 5.979 1.00 0.00 H new ATOM 411 N CYS A 27 7.131 -2.719 2.684 1.00 0.00 N ATOM 412 CA CYS A 27 7.916 -3.053 1.511 1.00 0.00 C ATOM 413 C CYS A 27 9.335 -2.541 1.677 1.00 0.00 C ATOM 414 O CYS A 27 9.594 -1.660 2.502 1.00 0.00 O ATOM 415 CB CYS A 27 7.292 -2.421 0.264 1.00 0.00 C ATOM 416 SG CYS A 27 8.061 -2.917 -1.298 1.00 0.00 S ATOM 0 H CYS A 27 6.749 -1.773 2.681 1.00 0.00 H new ATOM 0 HA CYS A 27 7.931 -4.137 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.234 -2.681 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.351 -1.336 0.354 1.00 0.00 H new ATOM 0 HG CYS A 27 7.470 -2.311 -2.284 1.00 0.00 H new ATOM 422 N GLN A 28 10.253 -3.091 0.895 1.00 0.00 N ATOM 423 CA GLN A 28 11.601 -2.564 0.842 1.00 0.00 C ATOM 424 C GLN A 28 11.546 -1.173 0.233 1.00 0.00 C ATOM 425 O GLN A 28 10.537 -0.802 -0.373 1.00 0.00 O ATOM 426 CB GLN A 28 12.516 -3.460 0.012 1.00 0.00 C ATOM 427 CG GLN A 28 12.426 -4.930 0.379 1.00 0.00 C ATOM 428 CD GLN A 28 13.307 -5.800 -0.491 1.00 0.00 C ATOM 429 OE1 GLN A 28 14.463 -6.060 -0.164 1.00 0.00 O ATOM 430 NE2 GLN A 28 12.768 -6.249 -1.610 1.00 0.00 N ATOM 0 H GLN A 28 10.086 -3.897 0.293 1.00 0.00 H new ATOM 0 HA GLN A 28 12.009 -2.524 1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.267 -3.342 -1.042 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.546 -3.126 0.135 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.712 -5.059 1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.391 -5.261 0.289 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.804 -6.010 -1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.315 -6.835 -2.240 1.00 0.00 H new ATOM 439 N LYS A 29 12.624 -0.418 0.386 1.00 0.00 N ATOM 440 CA LYS A 29 12.672 0.984 -0.039 1.00 0.00 C ATOM 441 C LYS A 29 11.764 1.837 0.851 1.00 0.00 C ATOM 442 O LYS A 29 11.513 3.005 0.558 1.00 0.00 O ATOM 443 CB LYS A 29 12.244 1.134 -1.502 1.00 0.00 C ATOM 444 CG LYS A 29 12.996 0.231 -2.467 1.00 0.00 C ATOM 445 CD LYS A 29 12.365 0.251 -3.853 1.00 0.00 C ATOM 446 CE LYS A 29 10.940 -0.299 -3.845 1.00 0.00 C ATOM 447 NZ LYS A 29 10.878 -1.706 -3.364 1.00 0.00 N ATOM 0 H LYS A 29 13.491 -0.753 0.806 1.00 0.00 H new ATOM 0 HA LYS A 29 13.702 1.327 0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.178 0.923 -1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.387 2.171 -1.806 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.035 0.553 -2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.002 -0.789 -2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.356 1.273 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.976 -0.337 -4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.315 0.328 -3.209 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.526 -0.243 -4.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.081 -2.194 -3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.765 -2.194 -3.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.745 -1.715 -2.333 1.00 0.00 H new ATOM 461 N SER A 30 11.274 1.221 1.926 1.00 0.00 N ATOM 462 CA SER A 30 10.443 1.882 2.933 1.00 0.00 C ATOM 463 C SER A 30 9.021 2.169 2.432 1.00 0.00 C ATOM 464 O SER A 30 8.298 2.970 3.027 1.00 0.00 O ATOM 465 CB SER A 30 11.118 3.169 3.416 1.00 0.00 C ATOM 466 OG SER A 30 12.440 2.902 3.863 1.00 0.00 O ATOM 0 H SER A 30 11.445 0.235 2.125 1.00 0.00 H new ATOM 0 HA SER A 30 10.345 1.192 3.771 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.142 3.899 2.607 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.536 3.610 4.226 1.00 0.00 H new ATOM 0 HG SER A 30 12.857 3.735 4.166 1.00 0.00 H new ATOM 472 N LEU A 31 8.611 1.511 1.349 1.00 0.00 N ATOM 473 CA LEU A 31 7.245 1.641 0.857 1.00 0.00 C ATOM 474 C LEU A 31 6.282 0.841 1.731 1.00 0.00 C ATOM 475 O LEU A 31 6.697 -0.025 2.499 1.00 0.00 O ATOM 476 CB LEU A 31 7.145 1.163 -0.599 1.00 0.00 C ATOM 477 CG LEU A 31 7.644 2.140 -1.675 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.623 3.242 -1.910 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.986 2.753 -1.313 1.00 0.00 C ATOM 0 H LEU A 31 9.202 0.887 0.800 1.00 0.00 H new ATOM 0 HA LEU A 31 6.970 2.695 0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 31 7.708 0.234 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.102 0.926 -0.810 1.00 0.00 H new ATOM 0 HG LEU A 31 7.776 1.564 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.994 3.924 -2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.682 2.802 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.460 3.791 -0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.299 3.436 -2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.895 3.300 -0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.729 1.963 -1.202 1.00 0.00 H new ATOM 491 N LYS A 32 4.999 1.144 1.622 1.00 0.00 N ATOM 492 CA LYS A 32 3.971 0.427 2.366 1.00 0.00 C ATOM 493 C LYS A 32 3.044 -0.309 1.409 1.00 0.00 C ATOM 494 O LYS A 32 2.573 0.268 0.428 1.00 0.00 O ATOM 495 CB LYS A 32 3.154 1.395 3.220 1.00 0.00 C ATOM 496 CG LYS A 32 3.535 1.416 4.695 1.00 0.00 C ATOM 497 CD LYS A 32 4.963 1.894 4.918 1.00 0.00 C ATOM 498 CE LYS A 32 5.122 3.360 4.549 1.00 0.00 C ATOM 499 NZ LYS A 32 6.481 3.874 4.856 1.00 0.00 N ATOM 0 H LYS A 32 4.641 1.887 1.022 1.00 0.00 H new ATOM 0 HA LYS A 32 4.464 -0.294 3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.267 2.401 2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.099 1.133 3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.848 2.067 5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.420 0.415 5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.238 1.748 5.963 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.647 1.291 4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.919 3.489 3.486 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.382 3.951 5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.531 4.885 4.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.680 3.745 5.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.184 3.352 4.296 1.00 0.00 H new ATOM 513 N CYS A 33 2.778 -1.574 1.690 1.00 0.00 N ATOM 514 CA CYS A 33 1.906 -2.363 0.846 1.00 0.00 C ATOM 515 C CYS A 33 0.456 -2.002 1.110 1.00 0.00 C ATOM 516 O CYS A 33 -0.068 -2.253 2.199 1.00 0.00 O ATOM 517 CB CYS A 33 2.134 -3.843 1.103 1.00 0.00 C ATOM 518 SG CYS A 33 3.825 -4.391 0.786 1.00 0.00 S ATOM 0 H CYS A 33 3.155 -2.073 2.496 1.00 0.00 H new ATOM 0 HA CYS A 33 2.135 -2.148 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.879 -4.065 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.453 -4.419 0.477 1.00 0.00 H new ATOM 0 HG CYS A 33 4.224 -3.927 -0.361 1.00 0.00 H new ATOM 524 N CYS A 34 -0.180 -1.405 0.119 1.00 0.00 N ATOM 525 CA CYS A 34 -1.556 -0.972 0.251 1.00 0.00 C ATOM 526 C CYS A 34 -2.434 -1.697 -0.761 1.00 0.00 C ATOM 527 O CYS A 34 -2.088 -1.788 -1.940 1.00 0.00 O ATOM 528 CB CYS A 34 -1.648 0.539 0.048 1.00 0.00 C ATOM 529 SG CYS A 34 -0.473 1.489 1.043 1.00 0.00 S ATOM 0 H CYS A 34 0.238 -1.209 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.910 -1.214 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.482 0.764 -1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.660 0.866 0.288 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.026 2.603 1.422 1.00 0.00 H new ATOM 535 N ARG A 35 -3.553 -2.228 -0.294 1.00 0.00 N ATOM 536 CA ARG A 35 -4.478 -2.946 -1.162 1.00 0.00 C ATOM 537 C ARG A 35 -5.788 -2.185 -1.289 1.00 0.00 C ATOM 538 O ARG A 35 -6.359 -1.752 -0.285 1.00 0.00 O ATOM 539 CB ARG A 35 -4.758 -4.345 -0.614 1.00 0.00 C ATOM 540 CG ARG A 35 -3.523 -5.213 -0.471 1.00 0.00 C ATOM 541 CD ARG A 35 -3.872 -6.550 0.159 1.00 0.00 C ATOM 542 NE ARG A 35 -4.514 -7.448 -0.797 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.277 -8.483 -0.456 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.506 -8.759 0.823 1.00 0.00 N ATOM 545 NH2 ARG A 35 -5.810 -9.244 -1.401 1.00 0.00 N ATOM 0 H ARG A 35 -3.844 -2.176 0.682 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.015 -3.034 -2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.239 -4.252 0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.467 -4.846 -1.273 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.071 -5.374 -1.450 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.782 -4.700 0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.966 -7.017 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.535 -6.389 1.009 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.368 -7.270 -1.791 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.096 -8.175 1.552 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.092 -9.554 1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.634 -9.035 -2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.396 -10.039 -1.146 1.00 0.00 H new ATOM 559 N THR A 36 -6.253 -2.025 -2.519 1.00 0.00 N ATOM 560 CA THR A 36 -7.513 -1.357 -2.780 1.00 0.00 C ATOM 561 C THR A 36 -8.682 -2.292 -2.486 1.00 0.00 C ATOM 562 O THR A 36 -8.877 -3.301 -3.168 1.00 0.00 O ATOM 563 CB THR A 36 -7.579 -0.861 -4.237 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.392 -0.113 -4.546 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.801 0.019 -4.457 1.00 0.00 C ATOM 0 H THR A 36 -5.770 -2.352 -3.356 1.00 0.00 H new ATOM 0 HA THR A 36 -7.582 -0.492 -2.121 1.00 0.00 H new ATOM 0 HB THR A 36 -7.653 -1.729 -4.892 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.879 0.041 -3.725 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.825 0.356 -5.493 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.704 -0.552 -4.240 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.751 0.884 -3.795 1.00 0.00 H new ATOM 573 N ILE A 37 -9.429 -1.963 -1.445 1.00 0.00 N ATOM 574 CA ILE A 37 -10.576 -2.748 -1.034 1.00 0.00 C ATOM 575 C ILE A 37 -11.700 -2.629 -2.052 1.00 0.00 C ATOM 576 O ILE A 37 -12.155 -1.526 -2.368 1.00 0.00 O ATOM 577 CB ILE A 37 -11.081 -2.279 0.339 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.934 -2.294 1.353 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.238 -3.145 0.808 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.294 -3.652 1.536 1.00 0.00 C ATOM 0 H ILE A 37 -9.255 -1.144 -0.863 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.265 -3.790 -0.967 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.447 -1.256 0.250 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.171 -1.584 1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.309 -1.948 2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.582 -2.797 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.056 -3.080 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.908 -4.181 0.889 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.491 -3.580 2.269 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.043 -4.363 1.886 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.887 -3.993 0.584 1.00 0.00 H new ATOM 592 N GLN A 38 -12.135 -3.765 -2.565 1.00 0.00 N ATOM 593 CA GLN A 38 -13.199 -3.795 -3.553 1.00 0.00 C ATOM 594 C GLN A 38 -14.502 -4.250 -2.909 1.00 0.00 C ATOM 595 O GLN A 38 -14.534 -5.275 -2.224 1.00 0.00 O ATOM 596 CB GLN A 38 -12.836 -4.743 -4.696 1.00 0.00 C ATOM 597 CG GLN A 38 -11.529 -4.401 -5.386 1.00 0.00 C ATOM 598 CD GLN A 38 -11.233 -5.322 -6.549 1.00 0.00 C ATOM 599 OE1 GLN A 38 -11.624 -5.051 -7.685 1.00 0.00 O ATOM 600 NE2 GLN A 38 -10.549 -6.419 -6.275 1.00 0.00 N ATOM 0 H GLN A 38 -11.767 -4.682 -2.313 1.00 0.00 H new ATOM 0 HA GLN A 38 -13.327 -2.789 -3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -12.775 -5.759 -4.307 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -13.639 -4.732 -5.433 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.568 -3.372 -5.742 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.714 -4.458 -4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.244 -6.605 -5.319 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.326 -7.080 -7.019 1.00 0.00 H new ATOM 609 N PRO A 39 -15.590 -3.495 -3.110 1.00 0.00 N ATOM 610 CA PRO A 39 -16.914 -3.881 -2.622 1.00 0.00 C ATOM 611 C PRO A 39 -17.369 -5.183 -3.264 1.00 0.00 C ATOM 612 O PRO A 39 -17.292 -5.327 -4.487 1.00 0.00 O ATOM 613 CB PRO A 39 -17.824 -2.726 -3.057 1.00 0.00 C ATOM 614 CG PRO A 39 -16.906 -1.591 -3.352 1.00 0.00 C ATOM 615 CD PRO A 39 -15.622 -2.208 -3.824 1.00 0.00 C ATOM 0 HA PRO A 39 -16.927 -4.048 -1.545 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -18.410 -2.996 -3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.532 -2.465 -2.270 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -17.328 -0.937 -4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -16.742 -0.981 -2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.614 -2.346 -4.905 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.761 -1.587 -3.576 1.00 0.00 H new ATOM 623 N SER A 40 -17.792 -6.138 -2.430 1.00 0.00 N ATOM 624 CA SER A 40 -18.265 -7.446 -2.898 1.00 0.00 C ATOM 625 C SER A 40 -17.083 -8.305 -3.353 1.00 0.00 C ATOM 626 O SER A 40 -17.254 -9.411 -3.871 1.00 0.00 O ATOM 627 CB SER A 40 -19.271 -7.270 -4.038 1.00 0.00 C ATOM 628 OG SER A 40 -19.894 -8.495 -4.387 1.00 0.00 O ATOM 0 H SER A 40 -17.817 -6.028 -1.416 1.00 0.00 H new ATOM 0 HA SER A 40 -18.764 -7.954 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 40 -20.031 -6.547 -3.743 1.00 0.00 H new ATOM 0 HB3 SER A 40 -18.763 -6.860 -4.911 1.00 0.00 H new ATOM 0 HG SER A 40 -19.227 -9.213 -4.385 1.00 0.00 H new ATOM 634 N GLY A 41 -15.888 -7.774 -3.159 1.00 0.00 N ATOM 635 CA GLY A 41 -14.671 -8.495 -3.482 1.00 0.00 C ATOM 636 C GLY A 41 -14.393 -9.629 -2.512 1.00 0.00 C ATOM 637 O GLY A 41 -15.128 -9.826 -1.543 1.00 0.00 O ATOM 0 H GLY A 41 -15.735 -6.841 -2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -14.747 -8.896 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.830 -7.802 -3.477 1.00 0.00 H new ATOM 641 N SER A 42 -13.334 -10.378 -2.772 1.00 0.00 N ATOM 642 CA SER A 42 -12.996 -11.537 -1.959 1.00 0.00 C ATOM 643 C SER A 42 -12.381 -11.121 -0.621 1.00 0.00 C ATOM 644 O SER A 42 -11.737 -10.069 -0.524 1.00 0.00 O ATOM 645 CB SER A 42 -12.027 -12.432 -2.731 1.00 0.00 C ATOM 646 OG SER A 42 -12.550 -12.750 -4.010 1.00 0.00 O ATOM 0 H SER A 42 -12.690 -10.204 -3.544 1.00 0.00 H new ATOM 0 HA SER A 42 -13.912 -12.087 -1.743 1.00 0.00 H new ATOM 0 HB2 SER A 42 -11.067 -11.928 -2.840 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.844 -13.348 -2.169 1.00 0.00 H new ATOM 0 HG SER A 42 -11.915 -13.322 -4.490 1.00 0.00 H new ATOM 652 N ILE A 43 -12.601 -11.954 0.402 1.00 0.00 N ATOM 653 CA ILE A 43 -12.044 -11.750 1.743 1.00 0.00 C ATOM 654 C ILE A 43 -12.777 -10.638 2.488 1.00 0.00 C ATOM 655 O ILE A 43 -13.421 -10.885 3.509 1.00 0.00 O ATOM 656 CB ILE A 43 -10.525 -11.449 1.707 1.00 0.00 C ATOM 657 CG1 ILE A 43 -9.763 -12.622 1.078 1.00 0.00 C ATOM 658 CG2 ILE A 43 -9.996 -11.162 3.106 1.00 0.00 C ATOM 659 CD1 ILE A 43 -9.919 -13.930 1.827 1.00 0.00 C ATOM 0 H ILE A 43 -13.174 -12.794 0.322 1.00 0.00 H new ATOM 0 HA ILE A 43 -12.188 -12.687 2.281 1.00 0.00 H new ATOM 0 HB ILE A 43 -10.368 -10.561 1.094 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -10.108 -12.758 0.053 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -8.704 -12.368 1.027 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.927 -10.954 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -10.515 -10.298 3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.167 -12.029 3.744 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.351 -14.710 1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -9.546 -13.813 2.845 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.972 -14.209 1.856 1.00 0.00 H new ATOM 671 N ILE A 44 -12.677 -9.424 1.980 1.00 0.00 N ATOM 672 CA ILE A 44 -13.361 -8.293 2.579 1.00 0.00 C ATOM 673 C ILE A 44 -14.578 -7.916 1.730 1.00 0.00 C ATOM 674 O ILE A 44 -14.468 -7.228 0.712 1.00 0.00 O ATOM 675 CB ILE A 44 -12.399 -7.092 2.786 1.00 0.00 C ATOM 676 CG1 ILE A 44 -13.158 -5.875 3.332 1.00 0.00 C ATOM 677 CG2 ILE A 44 -11.660 -6.753 1.495 1.00 0.00 C ATOM 678 CD1 ILE A 44 -12.259 -4.770 3.852 1.00 0.00 C ATOM 0 H ILE A 44 -12.127 -9.195 1.152 1.00 0.00 H new ATOM 0 HA ILE A 44 -13.713 -8.579 3.570 1.00 0.00 H new ATOM 0 HB ILE A 44 -11.652 -7.379 3.526 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -13.793 -5.472 2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -13.817 -6.202 4.136 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.993 -5.908 1.668 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.077 -7.615 1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -12.381 -6.493 0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -12.871 -3.946 4.220 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -11.642 -5.155 4.664 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -11.617 -4.414 3.046 1.00 0.00 H new ATOM 690 N ASP A 45 -15.734 -8.409 2.157 1.00 0.00 N ATOM 691 CA ASP A 45 -16.977 -8.267 1.403 1.00 0.00 C ATOM 692 C ASP A 45 -17.483 -6.833 1.442 1.00 0.00 C ATOM 693 O ASP A 45 -17.926 -6.388 2.521 1.00 0.00 O ATOM 694 CB ASP A 45 -18.055 -9.199 1.964 1.00 0.00 C ATOM 695 CG ASP A 45 -17.681 -10.662 1.887 1.00 0.00 C ATOM 696 OD1 ASP A 45 -17.897 -11.285 0.825 1.00 0.00 O ATOM 697 OD2 ASP A 45 -17.187 -11.209 2.897 1.00 0.00 O ATOM 698 OXT ASP A 45 -17.468 -6.157 0.391 1.00 0.00 O ATOM 0 H ASP A 45 -15.838 -8.918 3.035 1.00 0.00 H new ATOM 0 HA ASP A 45 -16.766 -8.537 0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -18.248 -8.935 3.004 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -18.984 -9.039 1.417 1.00 0.00 H new TER 703 ASP A 45