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 15 SER OG : rot 158:sc= 0.656 USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= 0.207 F(o=-0.012!,f=1.4) USER MOD Set 1.3: A 24 TYR OH : rot 11:sc= 0.493 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.546 X(o=-0.55,f=-0.15) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.196 USER MOD Single : A 9 THR OG1 : rot -13:sc= 0.908 USER MOD Single : A 10 SER OG : rot -54:sc= 0.12 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.511 F(o=-2.4,f=-0.51) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0819 X(o=-0.082,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -127:sc= 0.00854 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= -0.0154 (180deg=-0.144) USER MOD Single : A 32 THR OG1 : rot -37:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.480 13.474 11.407 1.00 15.27 N ATOM 2 CA GLU A 1 6.066 13.033 11.290 1.00 14.98 C ATOM 3 C GLU A 1 5.820 11.772 12.110 1.00 13.99 C ATOM 4 O GLU A 1 6.398 10.719 11.834 1.00 13.83 O ATOM 5 CB GLU A 1 5.713 12.776 9.824 1.00 15.53 C ATOM 6 CG GLU A 1 4.262 12.375 9.609 1.00 16.05 C ATOM 7 CD GLU A 1 3.931 12.144 8.148 1.00 16.72 C ATOM 8 OE1 GLU A 1 4.124 11.006 7.669 1.00 16.78 O ATOM 9 OE2 GLU A 1 3.481 13.101 7.483 1.00 17.28 O ATOM 0 H1 GLU A 1 7.623 14.334 10.840 1.00 15.27 H new ATOM 0 H2 GLU A 1 7.700 13.675 12.403 1.00 15.27 H new ATOM 0 H3 GLU A 1 8.108 12.722 11.059 1.00 15.27 H new ATOM 0 HA GLU A 1 5.429 13.828 11.679 1.00 14.98 H new ATOM 0 HB2 GLU A 1 5.922 13.676 9.245 1.00 15.53 H new ATOM 0 HB3 GLU A 1 6.360 11.990 9.436 1.00 15.53 H new ATOM 0 HG2 GLU A 1 4.053 11.466 10.173 1.00 16.05 H new ATOM 0 HG3 GLU A 1 3.611 13.154 10.006 1.00 16.05 H new ATOM 18 N HIS A 2 4.963 11.886 13.118 1.00 13.48 N ATOM 19 CA HIS A 2 4.639 10.755 13.979 1.00 12.64 C ATOM 20 C HIS A 2 3.223 10.254 13.712 1.00 11.78 C ATOM 21 O HIS A 2 2.919 9.080 13.928 1.00 11.80 O ATOM 22 CB HIS A 2 4.779 11.149 15.450 1.00 12.91 C ATOM 23 CG HIS A 2 6.181 11.478 15.855 1.00 13.37 C ATOM 24 ND1 HIS A 2 6.619 12.769 16.075 1.00 13.89 N ATOM 25 CD2 HIS A 2 7.249 10.678 16.088 1.00 13.58 C ATOM 26 CE1 HIS A 2 7.893 12.747 16.424 1.00 14.38 C ATOM 27 NE2 HIS A 2 8.298 11.491 16.440 1.00 14.21 N ATOM 0 H HIS A 2 4.480 12.751 13.359 1.00 13.48 H new ATOM 0 HA HIS A 2 5.340 9.951 13.755 1.00 12.64 H new ATOM 0 HB2 HIS A 2 4.142 12.011 15.648 1.00 12.91 H new ATOM 0 HB3 HIS A 2 4.413 10.332 16.072 1.00 12.91 H new ATOM 0 HD2 HIS A 2 7.271 9.601 16.011 1.00 13.58 H new ATOM 0 HE1 HIS A 2 8.500 13.610 16.657 1.00 14.38 H new ATOM 0 HE2 HIS A 2 9.239 11.175 16.676 1.00 14.21 H new ATOM 36 N LYS A 3 2.363 11.151 13.243 1.00 11.20 N ATOM 37 CA LYS A 3 0.977 10.803 12.951 1.00 10.50 C ATOM 38 C LYS A 3 0.902 9.708 11.891 1.00 9.62 C ATOM 39 O LYS A 3 1.692 9.687 10.947 1.00 9.65 O ATOM 40 CB LYS A 3 0.212 12.041 12.481 1.00 10.77 C ATOM 41 CG LYS A 3 -1.295 11.847 12.439 1.00 11.31 C ATOM 42 CD LYS A 3 -2.004 13.139 12.072 1.00 11.73 C ATOM 43 CE LYS A 3 -3.514 12.992 12.163 1.00 12.03 C ATOM 44 NZ LYS A 3 -4.218 14.254 11.807 1.00 12.33 N ATOM 0 H LYS A 3 2.601 12.125 13.057 1.00 11.20 H new ATOM 0 HA LYS A 3 0.520 10.426 13.866 1.00 10.50 H new ATOM 0 HB2 LYS A 3 0.444 12.874 13.144 1.00 10.77 H new ATOM 0 HB3 LYS A 3 0.562 12.318 11.487 1.00 10.77 H new ATOM 0 HG2 LYS A 3 -1.545 11.073 11.713 1.00 11.31 H new ATOM 0 HG3 LYS A 3 -1.647 11.499 13.410 1.00 11.31 H new ATOM 0 HD2 LYS A 3 -1.675 13.937 12.737 1.00 11.73 H new ATOM 0 HD3 LYS A 3 -1.726 13.432 11.060 1.00 11.73 H new ATOM 0 HE2 LYS A 3 -3.842 12.194 11.497 1.00 12.03 H new ATOM 0 HE3 LYS A 3 -3.789 12.696 13.175 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 -5.245 14.111 11.882 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 -3.925 15.010 12.458 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 -3.976 14.523 10.832 1.00 12.33 H new ATOM 58 N HIS A 4 -0.055 8.800 12.054 1.00 9.05 N ATOM 59 CA HIS A 4 -0.236 7.695 11.117 1.00 8.40 C ATOM 60 C HIS A 4 -1.060 8.122 9.907 1.00 7.61 C ATOM 61 O HIS A 4 -1.423 7.292 9.070 1.00 7.52 O ATOM 62 CB HIS A 4 -0.907 6.515 11.818 1.00 8.77 C ATOM 63 CG HIS A 4 -2.136 6.895 12.584 1.00 9.39 C ATOM 64 ND1 HIS A 4 -3.401 6.888 12.035 1.00 10.04 N ATOM 65 CD2 HIS A 4 -2.289 7.293 13.870 1.00 9.70 C ATOM 66 CE1 HIS A 4 -4.277 7.269 12.948 1.00 10.69 C ATOM 67 NE2 HIS A 4 -3.627 7.519 14.070 1.00 10.51 N ATOM 0 H HIS A 4 -0.719 8.807 12.828 1.00 9.05 H new ATOM 0 HA HIS A 4 0.749 7.391 10.763 1.00 8.40 H new ATOM 0 HB2 HIS A 4 -1.170 5.763 11.074 1.00 8.77 H new ATOM 0 HB3 HIS A 4 -0.192 6.053 12.499 1.00 8.77 H new ATOM 0 HD2 HIS A 4 -1.503 7.410 14.602 1.00 9.70 H new ATOM 0 HE1 HIS A 4 -5.343 7.360 12.802 1.00 10.69 H new ATOM 0 HE2 HIS A 4 -4.051 7.830 14.944 1.00 10.51 H new ATOM 76 N SER A 5 -1.355 9.414 9.817 1.00 7.34 N ATOM 77 CA SER A 5 -2.133 9.941 8.702 1.00 6.91 C ATOM 78 C SER A 5 -1.223 10.304 7.533 1.00 6.12 C ATOM 79 O SER A 5 -0.910 11.474 7.313 1.00 6.42 O ATOM 80 CB SER A 5 -2.941 11.163 9.143 1.00 7.32 C ATOM 81 OG SER A 5 -3.702 11.686 8.069 1.00 7.44 O ATOM 0 H SER A 5 -1.068 10.114 10.501 1.00 7.34 H new ATOM 0 HA SER A 5 -2.824 9.165 8.373 1.00 6.91 H new ATOM 0 HB2 SER A 5 -3.605 10.888 9.963 1.00 7.32 H new ATOM 0 HB3 SER A 5 -2.267 11.931 9.523 1.00 7.32 H new ATOM 0 HG SER A 5 -4.210 12.465 8.377 1.00 7.44 H new ATOM 87 N ASP A 6 -0.794 9.288 6.788 1.00 5.43 N ATOM 88 CA ASP A 6 0.084 9.497 5.641 1.00 5.01 C ATOM 89 C ASP A 6 -0.695 9.417 4.330 1.00 4.26 C ATOM 90 O ASP A 6 -0.912 10.430 3.665 1.00 4.66 O ATOM 91 CB ASP A 6 1.213 8.464 5.643 1.00 5.54 C ATOM 92 CG ASP A 6 2.190 8.671 4.501 1.00 5.91 C ATOM 93 OD1 ASP A 6 3.156 9.444 4.678 1.00 6.08 O ATOM 94 OD2 ASP A 6 1.990 8.059 3.431 1.00 6.35 O ATOM 0 H ASP A 6 -1.040 8.313 6.958 1.00 5.43 H new ATOM 0 HA ASP A 6 0.513 10.496 5.723 1.00 5.01 H new ATOM 0 HB2 ASP A 6 1.749 8.518 6.590 1.00 5.54 H new ATOM 0 HB3 ASP A 6 0.786 7.463 5.575 1.00 5.54 H new ATOM 99 N GLU A 7 -1.115 8.208 3.965 1.00 3.45 N ATOM 100 CA GLU A 7 -1.868 7.998 2.730 1.00 3.22 C ATOM 101 C GLU A 7 -2.457 6.592 2.691 1.00 2.97 C ATOM 102 O GLU A 7 -3.657 6.405 2.894 1.00 3.71 O ATOM 103 CB GLU A 7 -0.965 8.223 1.512 1.00 3.63 C ATOM 104 CG GLU A 7 -1.719 8.345 0.195 1.00 4.33 C ATOM 105 CD GLU A 7 -2.313 7.030 -0.275 1.00 5.14 C ATOM 106 OE1 GLU A 7 -1.574 6.232 -0.890 1.00 5.70 O ATOM 107 OE2 GLU A 7 -3.513 6.796 -0.026 1.00 5.53 O ATOM 0 H GLU A 7 -0.947 7.360 4.506 1.00 3.45 H new ATOM 0 HA GLU A 7 -2.686 8.718 2.702 1.00 3.22 H new ATOM 0 HB2 GLU A 7 -0.380 9.129 1.669 1.00 3.63 H new ATOM 0 HB3 GLU A 7 -0.258 7.396 1.439 1.00 3.63 H new ATOM 0 HG2 GLU A 7 -2.518 9.078 0.307 1.00 4.33 H new ATOM 0 HG3 GLU A 7 -1.042 8.725 -0.570 1.00 4.33 H new ATOM 114 N SER A 8 -1.604 5.608 2.423 1.00 2.36 N ATOM 115 CA SER A 8 -2.037 4.218 2.357 1.00 2.62 C ATOM 116 C SER A 8 -2.042 3.592 3.746 1.00 2.63 C ATOM 117 O SER A 8 -2.337 2.407 3.904 1.00 3.28 O ATOM 118 CB SER A 8 -1.118 3.421 1.430 1.00 2.95 C ATOM 119 OG SER A 8 0.219 3.436 1.899 1.00 3.33 O ATOM 0 H SER A 8 -0.609 5.748 2.248 1.00 2.36 H new ATOM 0 HA SER A 8 -3.052 4.193 1.959 1.00 2.62 H new ATOM 0 HB2 SER A 8 -1.471 2.392 1.361 1.00 2.95 H new ATOM 0 HB3 SER A 8 -1.158 3.840 0.425 1.00 2.95 H new ATOM 0 HG SER A 8 0.785 2.918 1.290 1.00 3.33 H new ATOM 125 N THR A 9 -1.709 4.403 4.748 1.00 2.59 N ATOM 126 CA THR A 9 -1.668 3.951 6.134 1.00 3.39 C ATOM 127 C THR A 9 -0.811 2.699 6.286 1.00 3.10 C ATOM 128 O THR A 9 -0.938 1.963 7.265 1.00 3.89 O ATOM 129 CB THR A 9 -3.080 3.668 6.676 1.00 4.51 C ATOM 130 OG1 THR A 9 -3.577 2.433 6.146 1.00 5.10 O ATOM 131 CG2 THR A 9 -4.034 4.799 6.318 1.00 5.26 C ATOM 0 H THR A 9 -1.462 5.385 4.622 1.00 2.59 H new ATOM 0 HA THR A 9 -1.222 4.759 6.714 1.00 3.39 H new ATOM 0 HB THR A 9 -3.017 3.594 7.762 1.00 4.51 H new ATOM 0 HG1 THR A 9 -3.010 2.146 5.400 1.00 5.10 H new ATOM 0 HG21 THR A 9 -5.026 4.577 6.712 1.00 5.26 H new ATOM 0 HG22 THR A 9 -3.672 5.731 6.752 1.00 5.26 H new ATOM 0 HG23 THR A 9 -4.088 4.900 5.234 1.00 5.26 H new ATOM 139 N SER A 10 0.068 2.465 5.315 1.00 2.28 N ATOM 140 CA SER A 10 0.950 1.305 5.341 1.00 2.28 C ATOM 141 C SER A 10 2.021 1.415 4.264 1.00 1.71 C ATOM 142 O SER A 10 2.668 0.428 3.918 1.00 2.23 O ATOM 143 CB SER A 10 0.150 0.020 5.137 1.00 2.92 C ATOM 144 OG SER A 10 0.933 -1.119 5.444 1.00 3.45 O ATOM 0 H SER A 10 0.187 3.066 4.499 1.00 2.28 H new ATOM 0 HA SER A 10 1.434 1.275 6.317 1.00 2.28 H new ATOM 0 HB2 SER A 10 -0.738 0.036 5.769 1.00 2.92 H new ATOM 0 HB3 SER A 10 -0.194 -0.038 4.104 1.00 2.92 H new ATOM 0 HG SER A 10 1.764 -1.094 4.925 1.00 3.45 H new ATOM 150 N GLU A 11 2.200 2.622 3.733 1.00 1.42 N ATOM 151 CA GLU A 11 3.197 2.860 2.696 1.00 2.28 C ATOM 152 C GLU A 11 4.566 2.397 3.156 1.00 2.62 C ATOM 153 O GLU A 11 5.418 2.023 2.351 1.00 3.53 O ATOM 154 CB GLU A 11 3.267 4.341 2.358 1.00 3.16 C ATOM 155 CG GLU A 11 3.759 4.622 0.949 1.00 4.08 C ATOM 156 CD GLU A 11 3.947 6.103 0.684 1.00 4.88 C ATOM 157 OE1 GLU A 11 2.939 6.791 0.422 1.00 5.13 O ATOM 158 OE2 GLU A 11 5.103 6.574 0.740 1.00 5.55 O ATOM 0 H GLU A 11 1.668 3.449 4.004 1.00 1.42 H new ATOM 0 HA GLU A 11 2.901 2.296 1.812 1.00 2.28 H new ATOM 0 HB2 GLU A 11 2.277 4.780 2.482 1.00 3.16 H new ATOM 0 HB3 GLU A 11 3.927 4.836 3.070 1.00 3.16 H new ATOM 0 HG2 GLU A 11 4.705 4.105 0.788 1.00 4.08 H new ATOM 0 HG3 GLU A 11 3.047 4.215 0.231 1.00 4.08 H new HETATM 165 N SEP A 12 4.761 2.429 4.464 1.00 2.45 N HETATM 166 CA SEP A 12 6.019 2.011 5.066 1.00 3.26 C HETATM 167 CB SEP A 12 6.072 2.443 6.532 1.00 4.22 C HETATM 168 OG SEP A 12 7.344 2.178 7.097 1.00 4.96 O HETATM 169 C SEP A 12 6.176 0.501 4.962 1.00 3.29 C HETATM 170 O SEP A 12 7.059 -0.088 5.587 1.00 4.19 O HETATM 171 P SEP A 12 7.878 3.505 7.838 1.00 5.87 P HETATM 172 O1P SEP A 12 9.403 3.273 8.297 1.00 6.41 O HETATM 173 O2P SEP A 12 7.969 4.701 6.766 1.00 6.24 O HETATM 174 O3P SEP A 12 6.760 4.006 8.883 1.00 6.47 O HETATM 0 HB3 SEP A 12 5.851 3.508 6.609 1.00 4.22 H new HETATM 0 HB2 SEP A 12 5.303 1.917 7.097 1.00 4.22 H new HETATM 0 HA SEP A 12 6.838 2.488 4.528 1.00 3.26 H new HETATM 0 H SEP A 12 4.072 2.935 5.021 1.00 2.45 H new ATOM 179 N PHE A 13 5.314 -0.118 4.165 1.00 2.48 N ATOM 180 CA PHE A 13 5.349 -1.561 3.977 1.00 2.60 C ATOM 181 C PHE A 13 5.329 -1.901 2.494 1.00 2.06 C ATOM 182 O PHE A 13 5.067 -1.037 1.657 1.00 2.38 O ATOM 183 CB PHE A 13 4.164 -2.221 4.681 1.00 3.45 C ATOM 184 CG PHE A 13 4.509 -3.522 5.347 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.406 -4.719 4.658 1.00 4.44 C ATOM 186 CD2 PHE A 13 4.933 -3.547 6.666 1.00 4.66 C ATOM 187 CE1 PHE A 13 4.723 -5.917 5.270 1.00 5.33 C ATOM 188 CE2 PHE A 13 5.251 -4.742 7.285 1.00 5.49 C ATOM 189 CZ PHE A 13 5.145 -5.928 6.585 1.00 5.79 C ATOM 0 H PHE A 13 4.582 0.358 3.638 1.00 2.48 H new ATOM 0 HA PHE A 13 6.272 -1.943 4.414 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.767 -1.534 5.428 1.00 3.45 H new ATOM 0 HB3 PHE A 13 3.370 -2.394 3.954 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.074 -4.716 3.630 1.00 4.44 H new ATOM 0 HD2 PHE A 13 5.016 -2.622 7.217 1.00 4.66 H new ATOM 0 HE1 PHE A 13 4.641 -6.843 4.721 1.00 5.33 H new ATOM 0 HE2 PHE A 13 5.581 -4.748 8.313 1.00 5.49 H new ATOM 0 HZ PHE A 13 5.392 -6.863 7.066 1.00 5.79 H new ATOM 199 N GLU A 14 5.605 -3.157 2.172 1.00 2.04 N ATOM 200 CA GLU A 14 5.616 -3.601 0.792 1.00 2.10 C ATOM 201 C GLU A 14 5.746 -5.120 0.713 1.00 2.18 C ATOM 202 O GLU A 14 6.837 -5.652 0.500 1.00 2.76 O ATOM 203 CB GLU A 14 6.761 -2.930 0.039 1.00 2.40 C ATOM 204 CG GLU A 14 6.709 -3.156 -1.456 1.00 3.05 C ATOM 205 CD GLU A 14 7.872 -2.518 -2.187 1.00 3.61 C ATOM 206 OE1 GLU A 14 7.809 -1.299 -2.456 1.00 4.14 O ATOM 207 OE2 GLU A 14 8.848 -3.236 -2.492 1.00 3.89 O ATOM 0 H GLU A 14 5.824 -3.885 2.852 1.00 2.04 H new ATOM 0 HA GLU A 14 4.671 -3.317 0.328 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.739 -1.859 0.238 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.709 -3.306 0.423 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.703 -4.227 -1.657 1.00 3.05 H new ATOM 0 HG3 GLU A 14 5.775 -2.753 -1.847 1.00 3.05 H new ATOM 214 N SER A 15 4.625 -5.810 0.899 1.00 2.07 N ATOM 215 CA SER A 15 4.602 -7.268 0.852 1.00 2.41 C ATOM 216 C SER A 15 4.595 -7.768 -0.592 1.00 1.74 C ATOM 217 O SER A 15 4.799 -6.994 -1.528 1.00 1.50 O ATOM 218 CB SER A 15 3.375 -7.798 1.599 1.00 3.26 C ATOM 219 OG SER A 15 3.285 -7.232 2.893 1.00 3.94 O ATOM 0 H SER A 15 3.718 -5.381 1.084 1.00 2.07 H new ATOM 0 HA SER A 15 5.504 -7.640 1.337 1.00 2.41 H new ATOM 0 HB2 SER A 15 2.472 -7.566 1.033 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.433 -8.884 1.676 1.00 3.26 H new ATOM 0 HG SER A 15 2.361 -7.293 3.213 1.00 3.94 H new ATOM 225 N ILE A 16 4.357 -9.067 -0.763 1.00 1.74 N ATOM 226 CA ILE A 16 4.325 -9.676 -2.088 1.00 1.55 C ATOM 227 C ILE A 16 3.226 -9.053 -2.950 1.00 1.46 C ATOM 228 O ILE A 16 3.308 -9.065 -4.179 1.00 1.88 O ATOM 229 CB ILE A 16 4.104 -11.207 -1.995 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.334 -11.897 -1.393 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.791 -11.794 -3.365 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.479 -11.712 0.102 1.00 2.80 C ATOM 0 H ILE A 16 4.183 -9.718 0.003 1.00 1.74 H new ATOM 0 HA ILE A 16 5.292 -9.488 -2.554 1.00 1.55 H new ATOM 0 HB ILE A 16 3.250 -11.383 -1.340 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.282 -12.963 -1.613 1.00 2.50 H new ATOM 0 HG13 ILE A 16 6.228 -11.513 -1.884 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.640 -12.870 -3.274 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.886 -11.333 -3.760 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.623 -11.600 -4.042 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.373 -12.231 0.448 1.00 2.80 H new ATOM 0 HD12 ILE A 16 5.565 -10.650 0.331 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.604 -12.122 0.606 1.00 2.80 H new ATOM 244 N ALA A 17 2.206 -8.507 -2.292 1.00 1.37 N ATOM 245 CA ALA A 17 1.082 -7.873 -2.980 1.00 1.86 C ATOM 246 C ALA A 17 0.255 -8.891 -3.756 1.00 1.46 C ATOM 247 O ALA A 17 0.703 -10.011 -4.004 1.00 1.81 O ATOM 248 CB ALA A 17 1.572 -6.767 -3.905 1.00 2.89 C ATOM 0 H ALA A 17 2.134 -8.491 -1.275 1.00 1.37 H new ATOM 0 HA ALA A 17 0.438 -7.432 -2.220 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.720 -6.308 -4.407 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.099 -6.012 -3.322 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.248 -7.188 -4.649 1.00 2.89 H new ATOM 254 N ASP A 18 -0.958 -8.486 -4.133 1.00 1.71 N ATOM 255 CA ASP A 18 -1.876 -9.346 -4.883 1.00 1.87 C ATOM 256 C ASP A 18 -2.379 -10.499 -4.023 1.00 1.91 C ATOM 257 O ASP A 18 -3.063 -11.399 -4.512 1.00 2.38 O ATOM 258 CB ASP A 18 -1.206 -9.887 -6.149 1.00 2.38 C ATOM 259 CG ASP A 18 -0.800 -8.784 -7.108 1.00 3.21 C ATOM 260 OD1 ASP A 18 0.236 -8.133 -6.859 1.00 3.80 O ATOM 261 OD2 ASP A 18 -1.518 -8.574 -8.109 1.00 3.72 O ATOM 0 H ASP A 18 -1.331 -7.559 -3.929 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.732 -8.737 -5.174 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.325 -10.465 -5.871 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.889 -10.570 -6.654 1.00 2.38 H new ATOM 266 N ASN A 19 -2.042 -10.461 -2.739 1.00 1.61 N ATOM 267 CA ASN A 19 -2.461 -11.494 -1.805 1.00 1.80 C ATOM 268 C ASN A 19 -2.186 -11.074 -0.363 1.00 1.58 C ATOM 269 O ASN A 19 -2.307 -11.882 0.560 1.00 1.87 O ATOM 270 CB ASN A 19 -1.736 -12.800 -2.108 1.00 2.11 C ATOM 271 CG ASN A 19 -0.237 -12.700 -1.902 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.487 -12.380 -2.966 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 0.264 -12.913 -0.797 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.477 -9.721 -2.322 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.535 -11.640 -1.923 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.134 -13.588 -1.469 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.938 -13.092 -3.139 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.331 -13.156 -0.005 1.00 2.02 H new ATOM 0 HD22 ASN A 19 1.274 -12.846 -0.674 1.00 2.02 H new ATOM 280 N ASN A 20 -1.823 -9.809 -0.170 1.00 1.29 N ATOM 281 CA ASN A 20 -1.527 -9.298 1.162 1.00 1.36 C ATOM 282 C ASN A 20 -1.689 -7.783 1.217 1.00 1.25 C ATOM 283 O ASN A 20 -2.134 -7.232 2.220 1.00 1.53 O ATOM 284 CB ASN A 20 -0.106 -9.677 1.565 1.00 1.61 C ATOM 285 CG ASN A 20 0.267 -9.118 2.919 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.536 -7.821 2.961 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.296 -9.836 3.919 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.727 -9.122 -0.918 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.234 -9.746 1.860 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -0.012 -10.763 1.583 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.594 -9.308 0.815 1.00 1.61 H new ATOM 0 HD21 ASN A 20 0.082 -10.830 3.840 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.534 -9.437 4.827 1.00 2.02 H new ATOM 294 N ASP A 21 -1.307 -7.113 0.138 1.00 1.13 N ATOM 295 CA ASP A 21 -1.417 -5.667 0.058 1.00 1.25 C ATOM 296 C ASP A 21 -2.880 -5.263 0.030 1.00 1.18 C ATOM 297 O ASP A 21 -3.279 -4.282 0.657 1.00 1.35 O ATOM 298 CB ASP A 21 -0.688 -5.149 -1.182 1.00 1.55 C ATOM 299 CG ASP A 21 0.817 -5.304 -1.071 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.269 -6.218 -0.350 1.00 2.65 O ATOM 301 OD2 ASP A 21 1.543 -4.510 -1.704 1.00 2.98 O ATOM 0 H ASP A 21 -0.917 -7.552 -0.696 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.950 -5.223 0.937 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -1.043 -5.687 -2.061 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.933 -4.097 -1.332 1.00 1.55 H new ATOM 306 N ASP A 22 -3.684 -6.036 -0.692 1.00 1.15 N ATOM 307 CA ASP A 22 -5.109 -5.776 -0.779 1.00 1.37 C ATOM 308 C ASP A 22 -5.732 -5.831 0.613 1.00 1.28 C ATOM 309 O ASP A 22 -6.908 -5.516 0.795 1.00 1.60 O ATOM 310 CB ASP A 22 -5.767 -6.807 -1.692 1.00 1.75 C ATOM 311 CG ASP A 22 -5.974 -8.144 -1.005 1.00 2.48 C ATOM 312 OD1 ASP A 22 -5.032 -8.964 -1.004 1.00 2.91 O ATOM 313 OD2 ASP A 22 -7.080 -8.370 -0.468 1.00 3.05 O ATOM 0 H ASP A 22 -3.369 -6.847 -1.224 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.268 -4.782 -1.196 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -6.729 -6.424 -2.032 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.149 -6.950 -2.578 1.00 1.75 H new ATOM 318 N SER A 23 -4.923 -6.235 1.590 1.00 1.06 N ATOM 319 CA SER A 23 -5.371 -6.334 2.969 1.00 1.28 C ATOM 320 C SER A 23 -5.153 -5.018 3.704 1.00 1.19 C ATOM 321 O SER A 23 -6.032 -4.566 4.440 1.00 1.48 O ATOM 322 CB SER A 23 -4.634 -7.461 3.690 1.00 1.69 C ATOM 323 OG SER A 23 -4.852 -8.706 3.050 1.00 1.83 O ATOM 0 H SER A 23 -3.948 -6.500 1.446 1.00 1.06 H new ATOM 0 HA SER A 23 -6.438 -6.556 2.962 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.566 -7.244 3.715 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.972 -7.517 4.725 1.00 1.69 H new ATOM 0 HG SER A 23 -4.368 -9.410 3.530 1.00 1.83 H new ATOM 329 N TYR A 24 -3.985 -4.395 3.514 1.00 1.12 N ATOM 330 CA TYR A 24 -3.713 -3.129 4.193 1.00 1.37 C ATOM 331 C TYR A 24 -2.868 -2.157 3.363 1.00 1.32 C ATOM 332 O TYR A 24 -2.887 -0.954 3.620 1.00 1.59 O ATOM 333 CB TYR A 24 -3.051 -3.372 5.550 1.00 1.87 C ATOM 334 CG TYR A 24 -1.830 -4.265 5.514 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.589 -3.765 5.137 1.00 2.33 C ATOM 336 CD2 TYR A 24 -1.915 -5.601 5.878 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.532 -4.575 5.121 1.00 2.56 C ATOM 338 CE2 TYR A 24 -0.799 -6.416 5.867 1.00 2.53 C ATOM 339 CZ TYR A 24 0.422 -5.898 5.488 1.00 2.61 C ATOM 340 OH TYR A 24 1.536 -6.706 5.478 1.00 3.15 O ATOM 0 H TYR A 24 -3.234 -4.736 2.914 1.00 1.12 H new ATOM 0 HA TYR A 24 -4.684 -2.654 4.337 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.767 -2.410 5.976 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -3.786 -3.814 6.222 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.499 -2.727 4.852 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -2.869 -6.011 6.175 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.489 -4.172 4.822 1.00 2.56 H new ATOM 0 HE2 TYR A 24 -0.882 -7.454 6.154 1.00 2.53 H new ATOM 0 HH TYR A 24 2.338 -6.156 5.360 1.00 3.15 H new ATOM 350 N PHE A 25 -2.136 -2.659 2.375 1.00 1.15 N ATOM 351 CA PHE A 25 -1.304 -1.789 1.546 1.00 1.31 C ATOM 352 C PHE A 25 -2.060 -1.346 0.300 1.00 1.30 C ATOM 353 O PHE A 25 -2.430 -0.180 0.166 1.00 1.54 O ATOM 354 CB PHE A 25 -0.008 -2.494 1.143 1.00 1.50 C ATOM 355 CG PHE A 25 0.927 -1.613 0.362 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.772 -0.730 1.013 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.959 -1.668 -1.021 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.630 0.084 0.299 1.00 4.43 C ATOM 359 CE2 PHE A 25 1.815 -0.857 -1.742 1.00 4.06 C ATOM 360 CZ PHE A 25 2.653 0.020 -1.080 1.00 4.66 C ATOM 0 H PHE A 25 -2.100 -3.648 2.129 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.053 -0.909 2.138 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.500 -2.847 2.040 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.251 -3.374 0.547 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.760 -0.677 2.092 1.00 3.40 H new ATOM 0 HD2 PHE A 25 0.307 -2.353 -1.543 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.282 0.770 0.819 1.00 4.43 H new ATOM 0 HE2 PHE A 25 1.829 -0.909 -2.821 1.00 4.06 H new ATOM 0 HZ PHE A 25 3.324 0.654 -1.640 1.00 4.66 H new ATOM 370 N GLN A 26 -2.289 -2.288 -0.609 1.00 1.20 N ATOM 371 CA GLN A 26 -3.002 -2.003 -1.845 1.00 1.44 C ATOM 372 C GLN A 26 -4.428 -1.545 -1.556 1.00 1.38 C ATOM 373 O GLN A 26 -4.863 -0.499 -2.037 1.00 1.69 O ATOM 374 CB GLN A 26 -3.017 -3.243 -2.741 1.00 1.78 C ATOM 375 CG GLN A 26 -3.696 -3.018 -4.080 1.00 2.32 C ATOM 376 CD GLN A 26 -3.554 -4.203 -5.015 1.00 2.63 C ATOM 377 OE1 GLN A 26 -2.598 -4.288 -5.786 1.00 2.84 O ATOM 378 NE2 GLN A 26 -4.508 -5.125 -4.954 1.00 3.30 N ATOM 0 H GLN A 26 -1.989 -3.258 -0.511 1.00 1.20 H new ATOM 0 HA GLN A 26 -2.483 -1.196 -2.363 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -1.991 -3.569 -2.914 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.525 -4.053 -2.217 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.754 -2.814 -3.916 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -3.271 -2.133 -4.554 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -5.283 -5.015 -4.300 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.466 -5.943 -5.561 1.00 3.30 H new ATOM 387 N ARG A 27 -5.150 -2.338 -0.766 1.00 1.20 N ATOM 388 CA ARG A 27 -6.529 -2.017 -0.401 1.00 1.45 C ATOM 389 C ARG A 27 -7.409 -1.845 -1.637 1.00 1.35 C ATOM 390 O ARG A 27 -7.861 -0.740 -1.942 1.00 1.64 O ATOM 391 CB ARG A 27 -6.577 -0.748 0.457 1.00 2.15 C ATOM 392 CG ARG A 27 -6.026 -0.935 1.862 1.00 3.08 C ATOM 393 CD ARG A 27 -6.859 -1.926 2.662 1.00 3.84 C ATOM 394 NE ARG A 27 -8.286 -1.621 2.598 1.00 4.47 N ATOM 395 CZ ARG A 27 -9.241 -2.513 2.843 1.00 5.31 C ATOM 396 NH1 ARG A 27 -8.921 -3.758 3.168 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.518 -2.162 2.765 1.00 6.11 N ATOM 0 H ARG A 27 -4.802 -3.209 -0.366 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.918 -2.854 0.178 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.012 0.039 -0.043 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.610 -0.405 0.524 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -4.996 -1.286 1.806 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.008 0.025 2.377 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -6.687 -2.933 2.283 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.533 -1.917 3.702 1.00 3.84 H new ATOM 0 HE ARG A 27 -8.565 -0.671 2.352 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -7.941 -4.033 3.230 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -9.655 -4.441 3.356 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.770 -1.205 2.516 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -11.248 -2.849 2.954 1.00 6.11 H new ATOM 411 N LYS A 28 -7.647 -2.946 -2.343 1.00 1.90 N ATOM 412 CA LYS A 28 -8.480 -2.929 -3.540 1.00 2.55 C ATOM 413 C LYS A 28 -9.516 -4.051 -3.492 1.00 3.14 C ATOM 414 O LYS A 28 -9.368 -5.072 -4.164 1.00 3.92 O ATOM 415 CB LYS A 28 -7.618 -3.064 -4.798 1.00 3.38 C ATOM 416 CG LYS A 28 -7.407 -1.752 -5.536 1.00 3.76 C ATOM 417 CD LYS A 28 -6.427 -0.854 -4.803 1.00 3.80 C ATOM 418 CE LYS A 28 -6.213 0.459 -5.537 1.00 4.73 C ATOM 419 NZ LYS A 28 -5.261 1.349 -4.816 1.00 5.48 N ATOM 0 H LYS A 28 -7.273 -3.865 -2.105 1.00 1.90 H new ATOM 0 HA LYS A 28 -9.003 -1.973 -3.575 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -6.647 -3.475 -4.521 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -8.086 -3.780 -5.474 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -7.036 -1.954 -6.541 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -8.362 -1.237 -5.646 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -6.799 -0.653 -3.798 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -5.473 -1.369 -4.693 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -5.834 0.257 -6.539 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -7.169 0.969 -5.655 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -5.697 2.282 -4.675 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -5.028 0.932 -3.892 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -4.392 1.455 -5.377 1.00 5.48 H new ATOM 433 N PRO A 29 -10.577 -3.878 -2.681 1.00 3.31 N ATOM 434 CA PRO A 29 -11.640 -4.882 -2.542 1.00 4.29 C ATOM 435 C PRO A 29 -12.359 -5.161 -3.858 1.00 4.92 C ATOM 436 O PRO A 29 -12.797 -6.284 -4.107 1.00 5.65 O ATOM 437 CB PRO A 29 -12.606 -4.252 -1.528 1.00 4.65 C ATOM 438 CG PRO A 29 -11.798 -3.220 -0.818 1.00 4.03 C ATOM 439 CD PRO A 29 -10.824 -2.700 -1.832 1.00 3.18 C ATOM 0 HA PRO A 29 -11.241 -5.846 -2.227 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -13.466 -3.806 -2.027 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -12.992 -4.998 -0.834 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -12.432 -2.419 -0.438 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -11.279 -3.650 0.039 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.239 -1.870 -2.403 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -9.908 -2.339 -1.365 1.00 3.18 H new ATOM 447 N LYS A 30 -12.478 -4.135 -4.696 1.00 4.89 N ATOM 448 CA LYS A 30 -13.147 -4.279 -5.985 1.00 5.64 C ATOM 449 C LYS A 30 -12.358 -3.596 -7.098 1.00 6.03 C ATOM 450 O LYS A 30 -11.469 -2.785 -6.834 1.00 5.94 O ATOM 451 CB LYS A 30 -14.567 -3.706 -5.911 1.00 5.67 C ATOM 452 CG LYS A 30 -14.656 -2.345 -5.230 1.00 5.27 C ATOM 453 CD LYS A 30 -14.163 -1.223 -6.133 1.00 5.97 C ATOM 454 CE LYS A 30 -14.393 0.140 -5.500 1.00 6.30 C ATOM 455 NZ LYS A 30 -13.695 0.269 -4.190 1.00 6.82 N ATOM 0 H LYS A 30 -12.121 -3.198 -4.507 1.00 4.89 H new ATOM 0 HA LYS A 30 -13.204 -5.342 -6.218 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -14.966 -3.621 -6.922 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -15.204 -4.410 -5.375 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -15.689 -2.151 -4.941 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -14.066 -2.359 -4.314 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -13.100 -1.357 -6.335 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -14.679 -1.272 -7.092 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -14.041 0.919 -6.177 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -15.462 0.299 -5.359 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -13.748 1.255 -3.864 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -14.151 -0.352 -3.491 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -12.698 -0.006 -4.299 1.00 6.82 H new ATOM 469 N LEU A 31 -12.689 -3.932 -8.342 1.00 6.79 N ATOM 470 CA LEU A 31 -12.016 -3.350 -9.497 1.00 7.55 C ATOM 471 C LEU A 31 -12.814 -3.595 -10.776 1.00 7.97 C ATOM 472 O LEU A 31 -12.826 -2.758 -11.678 1.00 8.16 O ATOM 473 CB LEU A 31 -10.602 -3.921 -9.647 1.00 8.52 C ATOM 474 CG LEU A 31 -10.525 -5.419 -9.966 1.00 8.67 C ATOM 475 CD1 LEU A 31 -9.163 -5.768 -10.544 1.00 9.40 C ATOM 476 CD2 LEU A 31 -10.797 -6.249 -8.720 1.00 9.08 C ATOM 0 H LEU A 31 -13.420 -4.605 -8.575 1.00 6.79 H new ATOM 0 HA LEU A 31 -11.945 -2.275 -9.332 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -10.089 -3.372 -10.437 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -10.054 -3.735 -8.723 1.00 8.52 H new ATOM 0 HG LEU A 31 -11.290 -5.650 -10.707 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -9.124 -6.835 -10.765 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -9.001 -5.201 -11.461 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -8.386 -5.519 -9.821 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -10.738 -7.309 -8.969 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -10.056 -6.013 -7.957 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -11.793 -6.021 -8.341 1.00 9.08 H new ATOM 488 N THR A 32 -13.480 -4.744 -10.847 1.00 8.36 N ATOM 489 CA THR A 32 -14.273 -5.093 -12.020 1.00 9.01 C ATOM 490 C THR A 32 -15.534 -5.859 -11.631 1.00 9.03 C ATOM 491 O THR A 32 -16.235 -6.393 -12.491 1.00 9.14 O ATOM 492 CB THR A 32 -13.454 -5.938 -13.015 1.00 9.92 C ATOM 493 OG1 THR A 32 -14.237 -6.221 -14.181 1.00 10.12 O ATOM 494 CG2 THR A 32 -12.999 -7.242 -12.375 1.00 10.36 C ATOM 0 H THR A 32 -13.486 -5.447 -10.108 1.00 8.36 H new ATOM 0 HA THR A 32 -14.560 -4.156 -12.498 1.00 9.01 H new ATOM 0 HB THR A 32 -12.572 -5.365 -13.301 1.00 9.92 H new ATOM 0 HG1 THR A 32 -15.168 -6.381 -13.919 1.00 10.12 H new ATOM 0 HG21 THR A 32 -12.423 -7.820 -13.097 1.00 10.36 H new ATOM 0 HG22 THR A 32 -12.377 -7.024 -11.507 1.00 10.36 H new ATOM 0 HG23 THR A 32 -13.870 -7.817 -12.062 1.00 10.36 H new ATOM 502 N GLU A 33 -15.821 -5.905 -10.334 1.00 9.18 N ATOM 503 CA GLU A 33 -16.999 -6.607 -9.839 1.00 9.47 C ATOM 504 C GLU A 33 -17.929 -5.655 -9.091 1.00 9.55 C ATOM 505 O GLU A 33 -19.121 -5.924 -8.950 1.00 10.12 O ATOM 506 CB GLU A 33 -16.583 -7.760 -8.924 1.00 9.81 C ATOM 507 CG GLU A 33 -15.792 -7.318 -7.704 1.00 10.12 C ATOM 508 CD GLU A 33 -15.332 -8.487 -6.854 1.00 10.74 C ATOM 509 OE1 GLU A 33 -16.131 -8.967 -6.021 1.00 11.13 O ATOM 510 OE2 GLU A 33 -14.174 -8.924 -7.021 1.00 10.99 O ATOM 0 H GLU A 33 -15.255 -5.465 -9.608 1.00 9.18 H new ATOM 0 HA GLU A 33 -17.538 -7.009 -10.697 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -17.476 -8.291 -8.594 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -15.985 -8.469 -9.497 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -14.923 -6.744 -8.027 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -16.407 -6.652 -7.098 1.00 10.12 H new ATOM 517 N ALA A 34 -17.370 -4.542 -8.618 1.00 9.20 N ATOM 518 CA ALA A 34 -18.137 -3.540 -7.881 1.00 9.51 C ATOM 519 C ALA A 34 -18.681 -4.108 -6.569 1.00 9.93 C ATOM 520 O ALA A 34 -18.912 -5.313 -6.456 1.00 10.05 O ATOM 521 CB ALA A 34 -19.273 -2.999 -8.741 1.00 9.41 C ATOM 0 H ALA A 34 -16.383 -4.311 -8.733 1.00 9.20 H new ATOM 0 HA ALA A 34 -17.463 -2.719 -7.634 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -19.834 -2.254 -8.176 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -18.862 -2.539 -9.640 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -19.937 -3.816 -9.023 1.00 9.41 H new ATOM 527 N PRO A 35 -18.891 -3.248 -5.554 1.00 10.42 N ATOM 528 CA PRO A 35 -19.411 -3.677 -4.250 1.00 11.08 C ATOM 529 C PRO A 35 -20.799 -4.304 -4.360 1.00 11.60 C ATOM 530 O PRO A 35 -21.794 -3.550 -4.311 1.00 11.73 O ATOM 531 CB PRO A 35 -19.468 -2.381 -3.430 1.00 11.62 C ATOM 532 CG PRO A 35 -18.563 -1.431 -4.137 1.00 11.43 C ATOM 533 CD PRO A 35 -18.635 -1.797 -5.589 1.00 10.62 C ATOM 534 OXT PRO A 35 -20.878 -5.543 -4.496 1.00 12.05 O ATOM 0 HA PRO A 35 -18.784 -4.446 -3.799 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -20.485 -1.992 -3.379 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -19.139 -2.549 -2.405 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -18.878 -0.400 -3.978 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -17.542 -1.513 -3.764 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -19.432 -1.259 -6.102 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -17.707 -1.564 -6.110 1.00 10.62 H new TER 542 PRO A 35