USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 252 hydrogens (4 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 NoAdj-H: A 12 SEP H2 : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD Set 1.1: A 26 GLN : amide:sc= 0 K(o=-0.03,f=-0.54) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -166:sc= -0.0303 (180deg=-0.289) USER MOD Single : A 1 GLU N :NH3+ -169:sc=-0.00165 (180deg=-0.125) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ -165:sc= -0.068 (180deg=-0.314) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 176:sc= -0.0404 USER MOD Single : A 9 THR OG1 : rot -15:sc= 0.847 USER MOD Single : A 10 SER OG : rot -37:sc= 0.768 USER MOD Single : A 15 SER OG : rot 180:sc= 0.496 USER MOD Single : A 19 ASN : amide:sc= -0.801 X(o=-0.8,f=-0.33) USER MOD Single : A 20 ASN : amide:sc= -4.06! K(o=-4.1!,f=-1.5) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= -0.385 (180deg=-0.424) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.344 8.276 -7.867 1.00 15.27 N ATOM 2 CA GLU A 1 -5.363 8.904 -8.790 1.00 14.98 C ATOM 3 C GLU A 1 -3.939 8.484 -8.442 1.00 13.99 C ATOM 4 O GLU A 1 -3.556 8.462 -7.273 1.00 13.83 O ATOM 5 CB GLU A 1 -5.485 10.429 -8.730 1.00 15.53 C ATOM 6 CG GLU A 1 -6.819 10.953 -9.238 1.00 16.05 C ATOM 7 CD GLU A 1 -7.059 10.623 -10.699 1.00 16.72 C ATOM 8 OE1 GLU A 1 -6.600 11.398 -11.565 1.00 17.28 O ATOM 9 OE2 GLU A 1 -7.706 9.590 -10.976 1.00 16.78 O ATOM 0 H1 GLU A 1 -7.307 8.423 -8.232 1.00 15.27 H new ATOM 0 H2 GLU A 1 -6.152 7.256 -7.798 1.00 15.27 H new ATOM 0 H3 GLU A 1 -6.261 8.709 -6.925 1.00 15.27 H new ATOM 0 HA GLU A 1 -5.584 8.565 -9.802 1.00 14.98 H new ATOM 0 HB2 GLU A 1 -5.344 10.756 -7.700 1.00 15.53 H new ATOM 0 HB3 GLU A 1 -4.682 10.873 -9.318 1.00 15.53 H new ATOM 0 HG2 GLU A 1 -7.624 10.530 -8.637 1.00 16.05 H new ATOM 0 HG3 GLU A 1 -6.855 12.034 -9.103 1.00 16.05 H new ATOM 18 N HIS A 2 -3.158 8.150 -9.466 1.00 13.48 N ATOM 19 CA HIS A 2 -1.775 7.733 -9.268 1.00 12.64 C ATOM 20 C HIS A 2 -0.847 8.435 -10.254 1.00 11.78 C ATOM 21 O HIS A 2 -0.770 8.060 -11.425 1.00 11.80 O ATOM 22 CB HIS A 2 -1.647 6.216 -9.426 1.00 12.91 C ATOM 23 CG HIS A 2 -2.467 5.441 -8.443 1.00 13.37 C ATOM 24 ND1 HIS A 2 -3.593 4.726 -8.797 1.00 13.89 N ATOM 25 CD2 HIS A 2 -2.317 5.264 -7.108 1.00 13.58 C ATOM 26 CE1 HIS A 2 -4.100 4.145 -7.724 1.00 14.38 C ATOM 27 NE2 HIS A 2 -3.344 4.456 -6.687 1.00 14.21 N ATOM 0 H HIS A 2 -3.460 8.160 -10.440 1.00 13.48 H new ATOM 0 HA HIS A 2 -1.482 8.013 -8.256 1.00 12.64 H new ATOM 0 HB2 HIS A 2 -1.947 5.938 -10.436 1.00 12.91 H new ATOM 0 HB3 HIS A 2 -0.600 5.934 -9.315 1.00 12.91 H new ATOM 0 HD2 HIS A 2 -1.535 5.681 -6.490 1.00 13.58 H new ATOM 0 HE1 HIS A 2 -4.982 3.522 -7.699 1.00 14.38 H new ATOM 0 HE2 HIS A 2 -3.498 4.146 -5.728 1.00 14.21 H new ATOM 36 N LYS A 3 -0.146 9.457 -9.773 1.00 11.20 N ATOM 37 CA LYS A 3 0.779 10.214 -10.611 1.00 10.50 C ATOM 38 C LYS A 3 2.220 10.000 -10.157 1.00 9.62 C ATOM 39 O LYS A 3 3.154 10.533 -10.757 1.00 9.65 O ATOM 40 CB LYS A 3 0.439 11.708 -10.578 1.00 10.77 C ATOM 41 CG LYS A 3 -0.770 12.087 -11.424 1.00 11.31 C ATOM 42 CD LYS A 3 -2.071 11.599 -10.807 1.00 11.73 C ATOM 43 CE LYS A 3 -3.270 11.976 -11.665 1.00 12.03 C ATOM 44 NZ LYS A 3 -3.357 13.447 -11.882 1.00 12.33 N ATOM 0 H LYS A 3 -0.201 9.780 -8.807 1.00 11.20 H new ATOM 0 HA LYS A 3 0.677 9.852 -11.634 1.00 10.50 H new ATOM 0 HB2 LYS A 3 0.255 12.006 -9.546 1.00 10.77 H new ATOM 0 HB3 LYS A 3 1.304 12.275 -10.924 1.00 10.77 H new ATOM 0 HG2 LYS A 3 -0.807 13.170 -11.539 1.00 11.31 H new ATOM 0 HG3 LYS A 3 -0.661 11.664 -12.423 1.00 11.31 H new ATOM 0 HD2 LYS A 3 -2.034 10.516 -10.687 1.00 11.73 H new ATOM 0 HD3 LYS A 3 -2.186 12.027 -9.811 1.00 11.73 H new ATOM 0 HE2 LYS A 3 -3.201 11.470 -12.628 1.00 12.03 H new ATOM 0 HE3 LYS A 3 -4.184 11.625 -11.186 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 -4.302 13.689 -12.244 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 -3.194 13.941 -10.981 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 -2.636 13.739 -12.573 1.00 12.33 H new ATOM 58 N HIS A 4 2.389 9.217 -9.093 1.00 9.05 N ATOM 59 CA HIS A 4 3.714 8.925 -8.550 1.00 8.40 C ATOM 60 C HIS A 4 4.413 10.204 -8.097 1.00 7.61 C ATOM 61 O HIS A 4 3.871 11.303 -8.230 1.00 7.52 O ATOM 62 CB HIS A 4 4.571 8.197 -9.589 1.00 8.77 C ATOM 63 CG HIS A 4 3.993 6.888 -10.031 1.00 9.39 C ATOM 64 ND1 HIS A 4 3.224 6.750 -11.168 1.00 10.04 N ATOM 65 CD2 HIS A 4 4.077 5.652 -9.484 1.00 9.70 C ATOM 66 CE1 HIS A 4 2.859 5.487 -11.300 1.00 10.69 C ATOM 67 NE2 HIS A 4 3.365 4.800 -10.291 1.00 10.51 N ATOM 0 H HIS A 4 1.622 8.772 -8.589 1.00 9.05 H new ATOM 0 HA HIS A 4 3.586 8.278 -7.682 1.00 8.40 H new ATOM 0 HB2 HIS A 4 4.698 8.841 -10.459 1.00 8.77 H new ATOM 0 HB3 HIS A 4 5.564 8.025 -9.173 1.00 8.77 H new ATOM 0 HD2 HIS A 4 4.606 5.386 -8.581 1.00 9.70 H new ATOM 0 HE1 HIS A 4 2.251 5.085 -12.097 1.00 10.69 H new ATOM 0 HE2 HIS A 4 3.246 3.799 -10.137 1.00 10.51 H new ATOM 76 N SER A 5 5.617 10.055 -7.556 1.00 7.34 N ATOM 77 CA SER A 5 6.390 11.197 -7.081 1.00 6.91 C ATOM 78 C SER A 5 7.874 10.855 -6.989 1.00 6.12 C ATOM 79 O SER A 5 8.724 11.746 -6.968 1.00 6.42 O ATOM 80 CB SER A 5 5.874 11.653 -5.714 1.00 7.32 C ATOM 81 OG SER A 5 6.640 12.736 -5.215 1.00 7.44 O ATOM 0 H SER A 5 6.079 9.154 -7.435 1.00 7.34 H new ATOM 0 HA SER A 5 6.269 12.008 -7.799 1.00 6.91 H new ATOM 0 HB2 SER A 5 4.829 11.951 -5.797 1.00 7.32 H new ATOM 0 HB3 SER A 5 5.914 10.821 -5.011 1.00 7.32 H new ATOM 0 HG SER A 5 6.289 13.010 -4.342 1.00 7.44 H new ATOM 87 N ASP A 6 8.174 9.559 -6.933 1.00 5.43 N ATOM 88 CA ASP A 6 9.554 9.088 -6.843 1.00 5.01 C ATOM 89 C ASP A 6 10.229 9.613 -5.579 1.00 4.26 C ATOM 90 O ASP A 6 10.637 10.773 -5.514 1.00 4.66 O ATOM 91 CB ASP A 6 10.351 9.514 -8.079 1.00 5.54 C ATOM 92 CG ASP A 6 11.778 9.000 -8.052 1.00 5.91 C ATOM 93 OD1 ASP A 6 12.653 9.703 -7.503 1.00 6.08 O ATOM 94 OD2 ASP A 6 12.020 7.893 -8.579 1.00 6.35 O ATOM 0 H ASP A 6 7.477 8.814 -6.948 1.00 5.43 H new ATOM 0 HA ASP A 6 9.533 7.999 -6.796 1.00 5.01 H new ATOM 0 HB2 ASP A 6 9.852 9.145 -8.975 1.00 5.54 H new ATOM 0 HB3 ASP A 6 10.361 10.602 -8.145 1.00 5.54 H new ATOM 99 N GLU A 7 10.346 8.748 -4.577 1.00 3.45 N ATOM 100 CA GLU A 7 10.968 9.119 -3.311 1.00 3.22 C ATOM 101 C GLU A 7 11.420 7.875 -2.554 1.00 2.97 C ATOM 102 O GLU A 7 12.594 7.738 -2.208 1.00 3.71 O ATOM 103 CB GLU A 7 9.996 9.940 -2.458 1.00 3.63 C ATOM 104 CG GLU A 7 8.605 9.334 -2.354 1.00 4.33 C ATOM 105 CD GLU A 7 7.667 10.167 -1.502 1.00 5.14 C ATOM 106 OE1 GLU A 7 7.003 11.069 -2.057 1.00 5.53 O ATOM 107 OE2 GLU A 7 7.593 9.917 -0.281 1.00 5.70 O ATOM 0 H GLU A 7 10.017 7.783 -4.617 1.00 3.45 H new ATOM 0 HA GLU A 7 11.844 9.731 -3.523 1.00 3.22 H new ATOM 0 HB2 GLU A 7 10.410 10.049 -1.456 1.00 3.63 H new ATOM 0 HB3 GLU A 7 9.915 10.942 -2.880 1.00 3.63 H new ATOM 0 HG2 GLU A 7 8.184 9.228 -3.354 1.00 4.33 H new ATOM 0 HG3 GLU A 7 8.680 8.332 -1.931 1.00 4.33 H new ATOM 114 N SER A 8 10.478 6.974 -2.299 1.00 2.36 N ATOM 115 CA SER A 8 10.770 5.733 -1.599 1.00 2.62 C ATOM 116 C SER A 8 10.665 4.559 -2.564 1.00 2.63 C ATOM 117 O SER A 8 10.925 3.412 -2.202 1.00 3.28 O ATOM 118 CB SER A 8 9.806 5.542 -0.427 1.00 2.95 C ATOM 119 OG SER A 8 8.460 5.529 -0.870 1.00 3.33 O ATOM 0 H SER A 8 9.501 7.083 -2.569 1.00 2.36 H new ATOM 0 HA SER A 8 11.785 5.781 -1.206 1.00 2.62 H new ATOM 0 HB2 SER A 8 10.032 4.607 0.085 1.00 2.95 H new ATOM 0 HB3 SER A 8 9.946 6.344 0.297 1.00 2.95 H new ATOM 0 HG SER A 8 7.868 5.345 -0.111 1.00 3.33 H new ATOM 125 N THR A 9 10.279 4.871 -3.800 1.00 2.59 N ATOM 126 CA THR A 9 10.130 3.874 -4.852 1.00 3.39 C ATOM 127 C THR A 9 9.239 2.716 -4.412 1.00 3.10 C ATOM 128 O THR A 9 9.298 1.626 -4.981 1.00 3.89 O ATOM 129 CB THR A 9 11.496 3.320 -5.297 1.00 4.51 C ATOM 130 OG1 THR A 9 12.000 2.401 -4.322 1.00 5.10 O ATOM 131 CG2 THR A 9 12.498 4.446 -5.502 1.00 5.26 C ATOM 0 H THR A 9 10.062 5.822 -4.098 1.00 2.59 H new ATOM 0 HA THR A 9 9.657 4.381 -5.693 1.00 3.39 H new ATOM 0 HB THR A 9 11.356 2.800 -6.245 1.00 4.51 H new ATOM 0 HG1 THR A 9 11.496 2.501 -3.487 1.00 5.10 H new ATOM 0 HG21 THR A 9 13.455 4.029 -5.816 1.00 5.26 H new ATOM 0 HG22 THR A 9 12.129 5.126 -6.270 1.00 5.26 H new ATOM 0 HG23 THR A 9 12.629 4.991 -4.567 1.00 5.26 H new ATOM 139 N SER A 10 8.405 2.959 -3.405 1.00 2.28 N ATOM 140 CA SER A 10 7.503 1.930 -2.898 1.00 2.28 C ATOM 141 C SER A 10 6.424 2.539 -2.010 1.00 1.71 C ATOM 142 O SER A 10 5.578 1.824 -1.473 1.00 2.23 O ATOM 143 CB SER A 10 8.286 0.876 -2.114 1.00 2.92 C ATOM 144 OG SER A 10 7.458 -0.222 -1.774 1.00 3.45 O ATOM 0 H SER A 10 8.335 3.856 -2.925 1.00 2.28 H new ATOM 0 HA SER A 10 7.021 1.455 -3.752 1.00 2.28 H new ATOM 0 HB2 SER A 10 9.131 0.529 -2.708 1.00 2.92 H new ATOM 0 HB3 SER A 10 8.696 1.322 -1.208 1.00 2.92 H new ATOM 0 HG SER A 10 6.558 0.101 -1.560 1.00 3.45 H new ATOM 150 N GLU A 11 6.461 3.862 -1.861 1.00 1.42 N ATOM 151 CA GLU A 11 5.488 4.575 -1.038 1.00 2.28 C ATOM 152 C GLU A 11 5.563 4.125 0.417 1.00 2.62 C ATOM 153 O GLU A 11 6.252 4.737 1.233 1.00 3.53 O ATOM 154 CB GLU A 11 4.071 4.376 -1.586 1.00 3.16 C ATOM 155 CG GLU A 11 3.864 4.985 -2.963 1.00 4.08 C ATOM 156 CD GLU A 11 2.473 4.731 -3.508 1.00 4.88 C ATOM 157 OE1 GLU A 11 1.551 5.500 -3.164 1.00 5.13 O ATOM 158 OE2 GLU A 11 2.305 3.762 -4.278 1.00 5.55 O ATOM 0 H GLU A 11 7.157 4.463 -2.302 1.00 1.42 H new ATOM 0 HA GLU A 11 5.731 5.637 -1.076 1.00 2.28 H new ATOM 0 HB2 GLU A 11 3.854 3.309 -1.633 1.00 3.16 H new ATOM 0 HB3 GLU A 11 3.356 4.816 -0.891 1.00 3.16 H new ATOM 0 HG2 GLU A 11 4.040 6.060 -2.911 1.00 4.08 H new ATOM 0 HG3 GLU A 11 4.601 4.574 -3.653 1.00 4.08 H new HETATM 165 N SEP A 12 4.850 3.056 0.727 1.00 2.45 N HETATM 166 CA SEP A 12 4.828 2.511 2.081 1.00 3.26 C HETATM 167 CB SEP A 12 3.409 2.079 2.458 1.00 4.22 C HETATM 168 OG SEP A 12 3.366 1.570 3.779 1.00 4.96 O HETATM 169 C SEP A 12 5.779 1.331 2.212 1.00 3.29 C HETATM 170 O SEP A 12 6.823 1.423 2.858 1.00 4.19 O HETATM 171 P SEP A 12 1.900 0.971 4.067 1.00 5.87 P HETATM 172 O1P SEP A 12 0.809 2.142 3.890 1.00 6.41 O HETATM 173 O2P SEP A 12 1.530 -0.087 2.911 1.00 6.24 O HETATM 174 O3P SEP A 12 1.953 0.079 5.405 1.00 6.47 O HETATM 0 HB3 SEP A 12 2.731 2.928 2.370 1.00 4.22 H new HETATM 0 HB2 SEP A 12 3.059 1.318 1.760 1.00 4.22 H new HETATM 0 HA SEP A 12 5.157 3.295 2.763 1.00 3.26 H new HETATM 0 H SEP A 12 3.989 3.103 0.182 1.00 2.45 H new ATOM 179 N PHE A 13 5.403 0.228 1.589 1.00 2.48 N ATOM 180 CA PHE A 13 6.198 -0.994 1.622 1.00 2.60 C ATOM 181 C PHE A 13 5.600 -2.053 0.703 1.00 2.06 C ATOM 182 O PHE A 13 4.543 -2.615 0.995 1.00 2.38 O ATOM 183 CB PHE A 13 6.282 -1.544 3.047 1.00 3.45 C ATOM 184 CG PHE A 13 7.249 -2.684 3.197 1.00 4.04 C ATOM 185 CD1 PHE A 13 8.597 -2.444 3.403 1.00 4.66 C ATOM 186 CD2 PHE A 13 6.808 -3.997 3.132 1.00 4.44 C ATOM 187 CE1 PHE A 13 9.489 -3.490 3.542 1.00 5.49 C ATOM 188 CE2 PHE A 13 7.695 -5.047 3.270 1.00 5.33 C ATOM 189 CZ PHE A 13 9.037 -4.794 3.476 1.00 5.79 C ATOM 0 H PHE A 13 4.542 0.151 1.047 1.00 2.48 H new ATOM 0 HA PHE A 13 7.201 -0.748 1.274 1.00 2.60 H new ATOM 0 HB2 PHE A 13 6.575 -0.739 3.721 1.00 3.45 H new ATOM 0 HB3 PHE A 13 5.291 -1.876 3.358 1.00 3.45 H new ATOM 0 HD1 PHE A 13 8.956 -1.427 3.456 1.00 4.66 H new ATOM 0 HD2 PHE A 13 5.760 -4.201 2.972 1.00 4.44 H new ATOM 0 HE1 PHE A 13 10.538 -3.289 3.702 1.00 5.49 H new ATOM 0 HE2 PHE A 13 7.339 -6.065 3.217 1.00 5.33 H new ATOM 0 HZ PHE A 13 9.732 -5.614 3.585 1.00 5.79 H new ATOM 199 N GLU A 14 6.277 -2.319 -0.407 1.00 2.04 N ATOM 200 CA GLU A 14 5.810 -3.311 -1.360 1.00 2.10 C ATOM 201 C GLU A 14 6.198 -4.717 -0.912 1.00 2.18 C ATOM 202 O GLU A 14 7.173 -5.290 -1.399 1.00 2.76 O ATOM 203 CB GLU A 14 6.375 -3.020 -2.751 1.00 2.40 C ATOM 204 CG GLU A 14 5.855 -3.958 -3.830 1.00 3.05 C ATOM 205 CD GLU A 14 6.414 -3.638 -5.202 1.00 3.61 C ATOM 206 OE1 GLU A 14 5.802 -2.814 -5.915 1.00 4.14 O ATOM 207 OE2 GLU A 14 7.461 -4.211 -5.565 1.00 3.89 O ATOM 0 H GLU A 14 7.150 -1.861 -0.667 1.00 2.04 H new ATOM 0 HA GLU A 14 4.722 -3.255 -1.406 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.131 -1.994 -3.025 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.462 -3.090 -2.714 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.112 -4.984 -3.568 1.00 3.05 H new ATOM 0 HG3 GLU A 14 4.767 -3.900 -3.863 1.00 3.05 H new ATOM 214 N SER A 15 5.435 -5.258 0.034 1.00 2.07 N ATOM 215 CA SER A 15 5.687 -6.599 0.554 1.00 2.41 C ATOM 216 C SER A 15 5.399 -7.655 -0.516 1.00 1.74 C ATOM 217 O SER A 15 5.506 -7.380 -1.712 1.00 1.50 O ATOM 218 CB SER A 15 4.823 -6.850 1.794 1.00 3.26 C ATOM 219 OG SER A 15 5.243 -8.015 2.485 1.00 3.94 O ATOM 0 H SER A 15 4.635 -4.787 0.457 1.00 2.07 H new ATOM 0 HA SER A 15 6.738 -6.672 0.833 1.00 2.41 H new ATOM 0 HB2 SER A 15 4.879 -5.989 2.460 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.779 -6.956 1.498 1.00 3.26 H new ATOM 0 HG SER A 15 4.676 -8.150 3.273 1.00 3.94 H new ATOM 225 N ILE A 16 5.038 -8.862 -0.081 1.00 1.74 N ATOM 226 CA ILE A 16 4.734 -9.953 -1.002 1.00 1.55 C ATOM 227 C ILE A 16 3.734 -9.504 -2.063 1.00 1.46 C ATOM 228 O ILE A 16 3.984 -9.637 -3.261 1.00 1.88 O ATOM 229 CB ILE A 16 4.160 -11.176 -0.255 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.157 -11.684 0.789 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.810 -12.285 -1.240 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.578 -12.729 1.719 1.00 2.80 C ATOM 0 H ILE A 16 4.949 -9.108 0.905 1.00 1.74 H new ATOM 0 HA ILE A 16 5.670 -10.238 -1.481 1.00 1.55 H new ATOM 0 HB ILE A 16 3.249 -10.869 0.259 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.024 -12.104 0.278 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.513 -10.840 1.380 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.407 -13.140 -0.697 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.066 -11.921 -1.948 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.707 -12.588 -1.780 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.340 -13.044 2.432 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.729 -12.307 2.257 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.247 -13.590 1.138 1.00 2.80 H new ATOM 244 N ALA A 17 2.602 -8.974 -1.608 1.00 1.37 N ATOM 245 CA ALA A 17 1.559 -8.496 -2.507 1.00 1.86 C ATOM 246 C ALA A 17 1.083 -9.600 -3.448 1.00 1.46 C ATOM 247 O ALA A 17 1.341 -10.779 -3.211 1.00 1.81 O ATOM 248 CB ALA A 17 2.051 -7.293 -3.292 1.00 2.89 C ATOM 0 H ALA A 17 2.384 -8.865 -0.617 1.00 1.37 H new ATOM 0 HA ALA A 17 0.705 -8.192 -1.901 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.262 -6.947 -3.959 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.320 -6.493 -2.602 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.925 -7.574 -3.879 1.00 2.89 H new ATOM 254 N ASP A 18 0.382 -9.206 -4.512 1.00 1.71 N ATOM 255 CA ASP A 18 -0.155 -10.158 -5.485 1.00 1.87 C ATOM 256 C ASP A 18 -1.173 -11.077 -4.819 1.00 1.91 C ATOM 257 O ASP A 18 -1.697 -12.005 -5.435 1.00 2.38 O ATOM 258 CB ASP A 18 0.967 -10.984 -6.119 1.00 2.38 C ATOM 259 CG ASP A 18 2.006 -10.118 -6.802 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.778 -9.722 -7.965 1.00 3.72 O ATOM 261 OD2 ASP A 18 3.049 -9.835 -6.175 1.00 3.80 O ATOM 0 H ASP A 18 0.172 -8.230 -4.722 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.651 -9.593 -6.274 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.449 -11.587 -5.350 1.00 2.38 H new ATOM 0 HB3 ASP A 18 0.540 -11.675 -6.845 1.00 2.38 H new ATOM 266 N ASN A 19 -1.440 -10.790 -3.552 1.00 1.61 N ATOM 267 CA ASN A 19 -2.375 -11.547 -2.743 1.00 1.80 C ATOM 268 C ASN A 19 -2.412 -10.962 -1.336 1.00 1.58 C ATOM 269 O ASN A 19 -3.184 -11.401 -0.483 1.00 1.87 O ATOM 270 CB ASN A 19 -1.957 -13.011 -2.684 1.00 2.11 C ATOM 271 CG ASN A 19 -0.685 -13.222 -1.884 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.726 -13.392 -0.666 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.452 -13.218 -2.569 1.00 2.02 N ATOM 0 H ASN A 19 -1.005 -10.013 -3.054 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.367 -11.486 -3.191 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.762 -13.597 -2.241 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.811 -13.385 -3.697 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.339 -13.360 -2.086 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.439 -13.073 -3.579 1.00 2.02 H new ATOM 280 N ASN A 20 -1.561 -9.963 -1.110 1.00 1.29 N ATOM 281 CA ASN A 20 -1.465 -9.303 0.185 1.00 1.36 C ATOM 282 C ASN A 20 -1.878 -7.836 0.087 1.00 1.25 C ATOM 283 O ASN A 20 -2.664 -7.348 0.899 1.00 1.53 O ATOM 284 CB ASN A 20 -0.031 -9.406 0.717 1.00 1.61 C ATOM 285 CG ASN A 20 0.163 -8.683 2.035 1.00 1.93 C ATOM 286 OD1 ASN A 20 1.273 -8.274 2.373 1.00 2.53 O ATOM 287 ND2 ASN A 20 -0.918 -8.519 2.782 1.00 2.02 N ATOM 0 H ASN A 20 -0.924 -9.592 -1.815 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.146 -9.803 0.874 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.230 -10.457 0.843 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.656 -8.994 -0.022 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.850 -8.037 3.678 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -1.818 -8.875 2.461 1.00 2.02 H new ATOM 294 N ASP A 21 -1.343 -7.142 -0.912 1.00 1.13 N ATOM 295 CA ASP A 21 -1.643 -5.728 -1.119 1.00 1.25 C ATOM 296 C ASP A 21 -3.129 -5.511 -1.397 1.00 1.18 C ATOM 297 O ASP A 21 -3.618 -4.383 -1.350 1.00 1.35 O ATOM 298 CB ASP A 21 -0.818 -5.178 -2.284 1.00 1.55 C ATOM 299 CG ASP A 21 -1.260 -5.740 -3.620 1.00 2.32 C ATOM 300 OD1 ASP A 21 -1.047 -6.945 -3.857 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.821 -4.973 -4.429 1.00 2.98 O ATOM 0 H ASP A 21 -0.696 -7.537 -1.595 1.00 1.13 H new ATOM 0 HA ASP A 21 -1.383 -5.196 -0.204 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.902 -4.091 -2.304 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.234 -5.414 -2.124 1.00 1.55 H new ATOM 306 N ASP A 22 -3.840 -6.597 -1.684 1.00 1.15 N ATOM 307 CA ASP A 22 -5.266 -6.532 -1.980 1.00 1.37 C ATOM 308 C ASP A 22 -6.091 -6.143 -0.752 1.00 1.28 C ATOM 309 O ASP A 22 -7.320 -6.174 -0.795 1.00 1.60 O ATOM 310 CB ASP A 22 -5.735 -7.886 -2.508 1.00 1.75 C ATOM 311 CG ASP A 22 -6.019 -8.874 -1.393 1.00 2.48 C ATOM 312 OD1 ASP A 22 -5.059 -9.497 -0.896 1.00 2.91 O ATOM 313 OD2 ASP A 22 -7.200 -9.022 -1.018 1.00 3.05 O ATOM 0 H ASP A 22 -3.448 -7.538 -1.718 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.416 -5.759 -2.734 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -6.636 -7.748 -3.106 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.974 -8.298 -3.170 1.00 1.75 H new ATOM 318 N SER A 23 -5.419 -5.775 0.338 1.00 1.06 N ATOM 319 CA SER A 23 -6.115 -5.393 1.564 1.00 1.28 C ATOM 320 C SER A 23 -5.160 -4.772 2.579 1.00 1.19 C ATOM 321 O SER A 23 -5.548 -3.901 3.358 1.00 1.48 O ATOM 322 CB SER A 23 -6.799 -6.616 2.180 1.00 1.69 C ATOM 323 OG SER A 23 -7.599 -6.249 3.291 1.00 1.83 O ATOM 0 H SER A 23 -4.402 -5.734 0.397 1.00 1.06 H new ATOM 0 HA SER A 23 -6.865 -4.646 1.303 1.00 1.28 H new ATOM 0 HB2 SER A 23 -7.418 -7.107 1.429 1.00 1.69 H new ATOM 0 HB3 SER A 23 -6.045 -7.338 2.494 1.00 1.69 H new ATOM 0 HG SER A 23 -8.026 -7.048 3.665 1.00 1.83 H new ATOM 329 N TYR A 24 -3.914 -5.228 2.566 1.00 1.12 N ATOM 330 CA TYR A 24 -2.902 -4.727 3.491 1.00 1.37 C ATOM 331 C TYR A 24 -2.274 -3.429 2.984 1.00 1.32 C ATOM 332 O TYR A 24 -1.988 -2.525 3.770 1.00 1.59 O ATOM 333 CB TYR A 24 -1.834 -5.803 3.712 1.00 1.87 C ATOM 334 CG TYR A 24 -0.451 -5.272 4.017 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.169 -4.647 5.225 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.576 -5.406 3.092 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.098 -4.170 5.501 1.00 2.53 C ATOM 338 CE2 TYR A 24 1.845 -4.933 3.359 1.00 2.56 C ATOM 339 CZ TYR A 24 2.102 -4.315 4.566 1.00 2.61 C ATOM 340 OH TYR A 24 3.365 -3.842 4.837 1.00 3.15 O ATOM 0 H TYR A 24 -3.578 -5.946 1.924 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.383 -4.499 4.443 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.150 -6.445 4.534 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.779 -6.429 2.821 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.952 -4.532 5.960 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.378 -5.889 2.147 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.302 -3.686 6.445 1.00 2.53 H new ATOM 0 HE2 TYR A 24 2.632 -5.046 2.628 1.00 2.56 H new ATOM 0 HH TYR A 24 3.953 -4.025 4.075 1.00 3.15 H new ATOM 350 N PHE A 25 -2.059 -3.340 1.675 1.00 1.15 N ATOM 351 CA PHE A 25 -1.465 -2.144 1.083 1.00 1.31 C ATOM 352 C PHE A 25 -2.542 -1.143 0.687 1.00 1.30 C ATOM 353 O PHE A 25 -2.439 0.047 0.983 1.00 1.54 O ATOM 354 CB PHE A 25 -0.630 -2.512 -0.143 1.00 1.50 C ATOM 355 CG PHE A 25 0.180 -1.370 -0.687 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.424 -1.072 -0.154 1.00 3.40 C ATOM 357 CD2 PHE A 25 -0.301 -0.595 -1.730 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.174 -0.024 -0.652 1.00 4.43 C ATOM 359 CE2 PHE A 25 0.445 0.455 -2.233 1.00 4.06 C ATOM 360 CZ PHE A 25 1.683 0.742 -1.692 1.00 4.66 C ATOM 0 H PHE A 25 -2.285 -4.076 1.007 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.818 -1.686 1.831 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.041 -3.330 0.118 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.293 -2.881 -0.926 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.812 -1.666 0.660 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -1.270 -0.813 -2.155 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.143 0.196 -0.229 1.00 4.43 H new ATOM 0 HE2 PHE A 25 0.060 1.050 -3.048 1.00 4.06 H new ATOM 0 HZ PHE A 25 2.266 1.564 -2.081 1.00 4.66 H new ATOM 370 N GLN A 26 -3.575 -1.637 0.015 1.00 1.20 N ATOM 371 CA GLN A 26 -4.672 -0.791 -0.427 1.00 1.44 C ATOM 372 C GLN A 26 -5.555 -0.384 0.749 1.00 1.38 C ATOM 373 O GLN A 26 -5.887 0.791 0.910 1.00 1.69 O ATOM 374 CB GLN A 26 -5.507 -1.517 -1.482 1.00 1.78 C ATOM 375 CG GLN A 26 -4.743 -1.825 -2.759 1.00 2.32 C ATOM 376 CD GLN A 26 -5.576 -2.594 -3.767 1.00 2.63 C ATOM 377 OE1 GLN A 26 -6.797 -2.447 -3.823 1.00 2.84 O ATOM 378 NE2 GLN A 26 -4.917 -3.421 -4.570 1.00 3.30 N ATOM 0 H GLN A 26 -3.674 -2.621 -0.235 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.249 0.112 -0.867 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.881 -2.449 -1.059 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -6.377 -0.907 -1.727 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.405 -0.892 -3.209 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -3.851 -2.402 -2.514 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -3.904 -3.512 -4.489 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -5.423 -3.966 -5.268 1.00 3.30 H new ATOM 387 N ARG A 27 -5.931 -1.367 1.565 1.00 1.20 N ATOM 388 CA ARG A 27 -6.777 -1.125 2.733 1.00 1.45 C ATOM 389 C ARG A 27 -8.124 -0.532 2.330 1.00 1.35 C ATOM 390 O ARG A 27 -8.248 0.677 2.134 1.00 1.64 O ATOM 391 CB ARG A 27 -6.076 -0.192 3.724 1.00 2.15 C ATOM 392 CG ARG A 27 -4.782 -0.756 4.289 1.00 3.08 C ATOM 393 CD ARG A 27 -4.154 0.199 5.294 1.00 3.84 C ATOM 394 NE ARG A 27 -2.934 -0.343 5.884 1.00 4.47 N ATOM 395 CZ ARG A 27 -2.154 0.341 6.717 1.00 5.31 C ATOM 396 NH1 ARG A 27 -2.465 1.588 7.048 1.00 5.62 N ATOM 397 NH2 ARG A 27 -1.062 -0.220 7.218 1.00 6.11 N ATOM 0 H ARG A 27 -5.662 -2.343 1.438 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.955 -2.087 3.213 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -5.863 0.755 3.228 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.756 0.026 4.547 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -4.980 -1.714 4.769 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.080 -0.945 3.477 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -3.928 1.145 4.801 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -4.873 0.415 6.085 1.00 3.84 H new ATOM 0 HE ARG A 27 -2.665 -1.297 5.645 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -3.303 2.024 6.664 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -1.866 2.111 7.687 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -0.819 -1.178 6.965 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -0.465 0.306 7.856 1.00 6.11 H new ATOM 411 N LYS A 28 -9.130 -1.393 2.205 1.00 1.90 N ATOM 412 CA LYS A 28 -10.472 -0.959 1.832 1.00 2.55 C ATOM 413 C LYS A 28 -11.505 -1.456 2.845 1.00 3.14 C ATOM 414 O LYS A 28 -12.210 -2.434 2.594 1.00 3.92 O ATOM 415 CB LYS A 28 -10.830 -1.463 0.430 1.00 3.38 C ATOM 416 CG LYS A 28 -10.449 -0.500 -0.683 1.00 3.76 C ATOM 417 CD LYS A 28 -8.946 -0.461 -0.895 1.00 3.80 C ATOM 418 CE LYS A 28 -8.570 0.453 -2.050 1.00 4.73 C ATOM 419 NZ LYS A 28 -9.153 -0.012 -3.339 1.00 5.48 N ATOM 0 H LYS A 28 -9.040 -2.398 2.357 1.00 1.90 H new ATOM 0 HA LYS A 28 -10.485 0.131 1.829 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -10.332 -2.417 0.259 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -11.903 -1.651 0.384 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -10.940 -0.799 -1.609 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -10.809 0.500 -0.440 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -8.458 -0.117 0.017 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -8.579 -1.468 -1.092 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -8.916 1.465 -1.839 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -7.485 0.499 -2.138 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -8.692 0.485 -4.128 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -9.002 -1.036 -3.439 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -10.173 0.190 -3.352 1.00 5.48 H new ATOM 433 N PRO A 29 -11.602 -0.788 4.012 1.00 3.31 N ATOM 434 CA PRO A 29 -12.550 -1.168 5.068 1.00 4.29 C ATOM 435 C PRO A 29 -14.002 -0.919 4.670 1.00 4.92 C ATOM 436 O PRO A 29 -14.924 -1.424 5.313 1.00 5.65 O ATOM 437 CB PRO A 29 -12.163 -0.267 6.251 1.00 4.65 C ATOM 438 CG PRO A 29 -10.831 0.306 5.900 1.00 4.03 C ATOM 439 CD PRO A 29 -10.797 0.377 4.403 1.00 3.18 C ATOM 0 HA PRO A 29 -12.493 -2.234 5.290 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -12.901 0.521 6.402 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -12.112 -0.838 7.178 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -10.702 1.294 6.341 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -10.024 -0.320 6.280 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.224 1.309 4.031 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -9.780 0.316 4.017 1.00 3.18 H new ATOM 447 N LYS A 30 -14.200 -0.143 3.610 1.00 4.89 N ATOM 448 CA LYS A 30 -15.544 0.175 3.134 1.00 5.64 C ATOM 449 C LYS A 30 -16.074 -0.917 2.215 1.00 6.03 C ATOM 450 O LYS A 30 -17.213 -0.857 1.751 1.00 5.94 O ATOM 451 CB LYS A 30 -15.544 1.516 2.403 1.00 5.67 C ATOM 452 CG LYS A 30 -14.420 1.652 1.389 1.00 5.27 C ATOM 453 CD LYS A 30 -14.760 2.666 0.314 1.00 5.97 C ATOM 454 CE LYS A 30 -13.552 2.985 -0.553 1.00 6.30 C ATOM 455 NZ LYS A 30 -12.988 1.765 -1.194 1.00 6.82 N ATOM 0 H LYS A 30 -13.449 0.278 3.064 1.00 4.89 H new ATOM 0 HA LYS A 30 -16.200 0.240 4.002 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -16.499 1.644 1.894 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -15.462 2.320 3.135 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -13.504 1.953 1.898 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -14.225 0.684 0.928 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -15.566 2.280 -0.310 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -15.128 3.581 0.779 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -13.838 3.700 -1.324 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -12.784 3.462 0.056 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -12.127 2.016 -1.721 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -12.754 1.065 -0.462 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -13.689 1.361 -1.848 1.00 6.82 H new ATOM 469 N LEU A 31 -15.235 -1.909 1.966 1.00 6.79 N ATOM 470 CA LEU A 31 -15.588 -3.037 1.104 1.00 7.55 C ATOM 471 C LEU A 31 -15.993 -2.569 -0.294 1.00 7.97 C ATOM 472 O LEU A 31 -15.157 -2.489 -1.194 1.00 8.16 O ATOM 473 CB LEU A 31 -16.716 -3.866 1.730 1.00 8.52 C ATOM 474 CG LEU A 31 -16.369 -4.546 3.060 1.00 8.67 C ATOM 475 CD1 LEU A 31 -17.543 -5.376 3.556 1.00 9.40 C ATOM 476 CD2 LEU A 31 -15.129 -5.417 2.912 1.00 9.08 C ATOM 0 H LEU A 31 -14.292 -1.960 2.352 1.00 6.79 H new ATOM 0 HA LEU A 31 -14.701 -3.664 1.007 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -17.578 -3.217 1.887 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -17.020 -4.633 1.017 1.00 8.52 H new ATOM 0 HG LEU A 31 -16.157 -3.769 3.795 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -17.279 -5.851 4.501 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -18.408 -4.730 3.704 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -17.784 -6.142 2.819 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -14.900 -5.890 3.867 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -15.312 -6.186 2.161 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -14.286 -4.800 2.602 1.00 9.08 H new ATOM 488 N THR A 32 -17.277 -2.260 -0.473 1.00 8.36 N ATOM 489 CA THR A 32 -17.777 -1.808 -1.768 1.00 9.01 C ATOM 490 C THR A 32 -19.059 -0.991 -1.620 1.00 9.03 C ATOM 491 O THR A 32 -19.954 -1.355 -0.858 1.00 9.14 O ATOM 492 CB THR A 32 -18.045 -2.998 -2.710 1.00 9.92 C ATOM 493 OG1 THR A 32 -18.613 -2.532 -3.940 1.00 10.12 O ATOM 494 CG2 THR A 32 -18.983 -4.005 -2.062 1.00 10.36 C ATOM 0 H THR A 32 -17.985 -2.314 0.259 1.00 8.36 H new ATOM 0 HA THR A 32 -17.001 -1.175 -2.199 1.00 9.01 H new ATOM 0 HB THR A 32 -17.094 -3.491 -2.912 1.00 9.92 H new ATOM 0 HG1 THR A 32 -18.779 -3.294 -4.533 1.00 10.12 H new ATOM 0 HG21 THR A 32 -19.156 -4.835 -2.747 1.00 10.36 H new ATOM 0 HG22 THR A 32 -18.534 -4.381 -1.143 1.00 10.36 H new ATOM 0 HG23 THR A 32 -19.932 -3.522 -1.831 1.00 10.36 H new ATOM 502 N GLU A 33 -19.133 0.115 -2.358 1.00 9.18 N ATOM 503 CA GLU A 33 -20.300 0.996 -2.326 1.00 9.47 C ATOM 504 C GLU A 33 -20.653 1.402 -0.898 1.00 9.55 C ATOM 505 O GLU A 33 -21.430 0.723 -0.224 1.00 10.12 O ATOM 506 CB GLU A 33 -21.501 0.318 -2.990 1.00 9.81 C ATOM 507 CG GLU A 33 -21.260 -0.063 -4.442 1.00 10.12 C ATOM 508 CD GLU A 33 -20.889 1.128 -5.304 1.00 10.74 C ATOM 509 OE1 GLU A 33 -21.807 1.787 -5.835 1.00 11.13 O ATOM 510 OE2 GLU A 33 -19.679 1.401 -5.449 1.00 10.99 O ATOM 0 H GLU A 33 -18.394 0.424 -2.989 1.00 9.18 H new ATOM 0 HA GLU A 33 -20.047 1.899 -2.882 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -21.759 -0.578 -2.426 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -22.360 0.987 -2.936 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -20.463 -0.805 -4.492 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -22.158 -0.532 -4.844 1.00 10.12 H new ATOM 517 N ALA A 34 -20.081 2.514 -0.442 1.00 9.20 N ATOM 518 CA ALA A 34 -20.338 3.012 0.906 1.00 9.51 C ATOM 519 C ALA A 34 -19.700 4.385 1.119 1.00 9.93 C ATOM 520 O ALA A 34 -18.612 4.653 0.608 1.00 10.05 O ATOM 521 CB ALA A 34 -19.823 2.025 1.943 1.00 9.41 C ATOM 0 H ALA A 34 -19.436 3.087 -0.987 1.00 9.20 H new ATOM 0 HA ALA A 34 -21.416 3.118 1.025 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -20.022 2.411 2.943 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -20.328 1.067 1.816 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -18.749 1.889 1.814 1.00 9.41 H new ATOM 527 N PRO A 35 -20.366 5.275 1.881 1.00 10.42 N ATOM 528 CA PRO A 35 -19.848 6.619 2.156 1.00 11.08 C ATOM 529 C PRO A 35 -18.644 6.595 3.094 1.00 11.60 C ATOM 530 O PRO A 35 -17.504 6.530 2.589 1.00 11.73 O ATOM 531 CB PRO A 35 -21.030 7.328 2.821 1.00 11.62 C ATOM 532 CG PRO A 35 -21.830 6.233 3.437 1.00 11.43 C ATOM 533 CD PRO A 35 -21.674 5.045 2.528 1.00 10.62 C ATOM 534 OXT PRO A 35 -18.851 6.643 4.324 1.00 12.05 O ATOM 0 HA PRO A 35 -19.494 7.112 1.251 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -20.692 8.042 3.572 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -21.618 7.886 2.092 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -21.472 6.006 4.441 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -22.878 6.519 3.529 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -21.687 4.109 3.086 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -22.480 4.991 1.796 1.00 10.62 H new TER 542 PRO A 35