USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=11 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 8 SER OG : rot 180:sc= 0.722 USER MOD Set 1.2: A 10 SER OG : rot -71:sc= 0.559 USER MOD Single : A 1 GLU N :NH3+ -167:sc= -0.0368 (180deg=-0.315) 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 X(o=0,f=-0.0022) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0962 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.219 USER MOD Single : A 19 ASN : amide:sc= -1.21 K(o=-1.2,f=-0.3) USER MOD Single : A 20 ASN : amide:sc= -3.58! K(o=-3.6!,f=-0.51) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -1.41 USER MOD Single : A 26 GLN : amide:sc= -0.0959 K(o=-0.096,f=-0.77) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= -0.0513 (180deg=-0.338) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.1 (180deg=-0.441) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.065 3.151 3.450 1.00 15.27 N ATOM 2 CA GLU A 1 22.926 2.956 4.917 1.00 14.98 C ATOM 3 C GLU A 1 21.853 3.878 5.490 1.00 13.99 C ATOM 4 O GLU A 1 21.667 4.998 5.013 1.00 13.83 O ATOM 5 CB GLU A 1 24.264 3.223 5.612 1.00 15.53 C ATOM 6 CG GLU A 1 25.406 2.375 5.075 1.00 16.05 C ATOM 7 CD GLU A 1 25.164 0.890 5.258 1.00 16.72 C ATOM 8 OE1 GLU A 1 24.513 0.281 4.382 1.00 16.78 O ATOM 9 OE2 GLU A 1 25.625 0.335 6.276 1.00 17.28 O ATOM 0 H1 GLU A 1 23.630 2.375 3.049 1.00 15.27 H new ATOM 0 H2 GLU A 1 22.123 3.157 3.010 1.00 15.27 H new ATOM 0 H3 GLU A 1 23.540 4.057 3.264 1.00 15.27 H new ATOM 0 HA GLU A 1 22.626 1.924 5.096 1.00 14.98 H new ATOM 0 HB2 GLU A 1 24.520 4.276 5.498 1.00 15.53 H new ATOM 0 HB3 GLU A 1 24.154 3.035 6.680 1.00 15.53 H new ATOM 0 HG2 GLU A 1 25.546 2.589 4.015 1.00 16.05 H new ATOM 0 HG3 GLU A 1 26.330 2.654 5.581 1.00 16.05 H new ATOM 18 N HIS A 2 21.151 3.396 6.515 1.00 13.48 N ATOM 19 CA HIS A 2 20.094 4.173 7.159 1.00 12.64 C ATOM 20 C HIS A 2 19.034 4.602 6.144 1.00 11.78 C ATOM 21 O HIS A 2 18.999 4.098 5.021 1.00 11.80 O ATOM 22 CB HIS A 2 20.687 5.401 7.855 1.00 12.91 C ATOM 23 CG HIS A 2 21.756 5.068 8.848 1.00 13.37 C ATOM 24 ND1 HIS A 2 23.102 5.192 8.574 1.00 13.89 N ATOM 25 CD2 HIS A 2 21.674 4.616 10.122 1.00 13.58 C ATOM 26 CE1 HIS A 2 23.801 4.829 9.634 1.00 14.38 C ATOM 27 NE2 HIS A 2 22.959 4.476 10.588 1.00 14.21 N ATOM 0 H HIS A 2 21.296 2.470 6.917 1.00 13.48 H new ATOM 0 HA HIS A 2 19.615 3.540 7.906 1.00 12.64 H new ATOM 0 HB2 HIS A 2 21.099 6.072 7.101 1.00 12.91 H new ATOM 0 HB3 HIS A 2 19.888 5.943 8.361 1.00 12.91 H new ATOM 0 HD2 HIS A 2 20.767 4.405 10.670 1.00 13.58 H new ATOM 0 HE1 HIS A 2 24.878 4.822 9.708 1.00 14.38 H new ATOM 0 HE2 HIS A 2 23.220 4.152 11.519 1.00 14.21 H new ATOM 36 N LYS A 3 18.172 5.532 6.546 1.00 11.20 N ATOM 37 CA LYS A 3 17.113 6.025 5.670 1.00 10.50 C ATOM 38 C LYS A 3 16.910 7.527 5.853 1.00 9.62 C ATOM 39 O LYS A 3 17.358 8.108 6.842 1.00 9.65 O ATOM 40 CB LYS A 3 15.799 5.281 5.935 1.00 10.77 C ATOM 41 CG LYS A 3 15.252 5.463 7.345 1.00 11.31 C ATOM 42 CD LYS A 3 15.956 4.564 8.353 1.00 11.73 C ATOM 43 CE LYS A 3 15.690 3.090 8.078 1.00 12.03 C ATOM 44 NZ LYS A 3 16.393 2.208 9.050 1.00 12.33 N ATOM 0 H LYS A 3 18.186 5.959 7.472 1.00 11.20 H new ATOM 0 HA LYS A 3 17.418 5.839 4.640 1.00 10.50 H new ATOM 0 HB2 LYS A 3 15.050 5.623 5.220 1.00 10.77 H new ATOM 0 HB3 LYS A 3 15.953 4.218 5.752 1.00 10.77 H new ATOM 0 HG2 LYS A 3 15.367 6.504 7.646 1.00 11.31 H new ATOM 0 HG3 LYS A 3 14.184 5.246 7.350 1.00 11.31 H new ATOM 0 HD2 LYS A 3 17.029 4.752 8.320 1.00 11.73 H new ATOM 0 HD3 LYS A 3 15.619 4.813 9.359 1.00 11.73 H new ATOM 0 HE2 LYS A 3 14.618 2.900 8.125 1.00 12.03 H new ATOM 0 HE3 LYS A 3 16.013 2.845 7.066 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 16.186 1.213 8.829 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 17.418 2.371 8.988 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 16.066 2.423 10.014 1.00 12.33 H new ATOM 58 N HIS A 4 16.231 8.151 4.894 1.00 9.05 N ATOM 59 CA HIS A 4 15.972 9.586 4.945 1.00 8.40 C ATOM 60 C HIS A 4 14.598 9.870 5.548 1.00 7.61 C ATOM 61 O HIS A 4 14.368 10.937 6.118 1.00 7.52 O ATOM 62 CB HIS A 4 16.062 10.190 3.542 1.00 8.77 C ATOM 63 CG HIS A 4 15.886 11.677 3.512 1.00 9.39 C ATOM 64 ND1 HIS A 4 14.741 12.289 3.047 1.00 10.04 N ATOM 65 CD2 HIS A 4 16.720 12.677 3.884 1.00 9.70 C ATOM 66 CE1 HIS A 4 14.878 13.600 3.136 1.00 10.69 C ATOM 67 NE2 HIS A 4 16.069 13.861 3.640 1.00 10.51 N ATOM 0 H HIS A 4 15.850 7.684 4.071 1.00 9.05 H new ATOM 0 HA HIS A 4 16.729 10.046 5.581 1.00 8.40 H new ATOM 0 HB2 HIS A 4 17.031 9.939 3.110 1.00 8.77 H new ATOM 0 HB3 HIS A 4 15.302 9.731 2.909 1.00 8.77 H new ATOM 0 HD2 HIS A 4 17.712 12.564 4.296 1.00 9.70 H new ATOM 0 HE1 HIS A 4 14.140 14.333 2.846 1.00 10.69 H new ATOM 0 HE2 HIS A 4 16.445 14.792 3.819 1.00 10.51 H new ATOM 76 N SER A 5 13.692 8.907 5.419 1.00 7.34 N ATOM 77 CA SER A 5 12.342 9.054 5.951 1.00 6.91 C ATOM 78 C SER A 5 11.735 7.694 6.284 1.00 6.12 C ATOM 79 O SER A 5 11.393 7.421 7.435 1.00 6.42 O ATOM 80 CB SER A 5 11.454 9.792 4.948 1.00 7.32 C ATOM 81 OG SER A 5 11.395 9.101 3.712 1.00 7.44 O ATOM 0 H SER A 5 13.867 8.018 4.951 1.00 7.34 H new ATOM 0 HA SER A 5 12.402 9.637 6.870 1.00 6.91 H new ATOM 0 HB2 SER A 5 10.449 9.898 5.357 1.00 7.32 H new ATOM 0 HB3 SER A 5 11.841 10.798 4.787 1.00 7.32 H new ATOM 0 HG SER A 5 10.820 9.593 3.089 1.00 7.44 H new ATOM 87 N ASP A 6 11.605 6.844 5.270 1.00 5.43 N ATOM 88 CA ASP A 6 11.038 5.513 5.456 1.00 5.01 C ATOM 89 C ASP A 6 11.789 4.479 4.622 1.00 4.26 C ATOM 90 O ASP A 6 12.561 3.680 5.153 1.00 4.66 O ATOM 91 CB ASP A 6 9.555 5.509 5.081 1.00 5.54 C ATOM 92 CG ASP A 6 8.749 6.501 5.898 1.00 5.91 C ATOM 93 OD1 ASP A 6 8.664 7.678 5.488 1.00 6.35 O ATOM 94 OD2 ASP A 6 8.206 6.100 6.949 1.00 6.08 O ATOM 0 H ASP A 6 11.885 7.053 4.312 1.00 5.43 H new ATOM 0 HA ASP A 6 11.139 5.247 6.508 1.00 5.01 H new ATOM 0 HB2 ASP A 6 9.450 5.745 4.022 1.00 5.54 H new ATOM 0 HB3 ASP A 6 9.149 4.508 5.226 1.00 5.54 H new ATOM 99 N GLU A 7 11.558 4.503 3.312 1.00 3.45 N ATOM 100 CA GLU A 7 12.210 3.571 2.399 1.00 3.22 C ATOM 101 C GLU A 7 11.984 4.001 0.956 1.00 2.97 C ATOM 102 O GLU A 7 12.888 4.522 0.303 1.00 3.71 O ATOM 103 CB GLU A 7 11.678 2.152 2.611 1.00 3.63 C ATOM 104 CG GLU A 7 12.365 1.108 1.746 1.00 4.33 C ATOM 105 CD GLU A 7 11.760 -0.272 1.905 1.00 5.14 C ATOM 106 OE1 GLU A 7 12.134 -0.977 2.865 1.00 5.70 O ATOM 107 OE2 GLU A 7 10.910 -0.648 1.069 1.00 5.53 O ATOM 0 H GLU A 7 10.922 5.160 2.859 1.00 3.45 H new ATOM 0 HA GLU A 7 13.280 3.578 2.607 1.00 3.22 H new ATOM 0 HB2 GLU A 7 11.800 1.880 3.659 1.00 3.63 H new ATOM 0 HB3 GLU A 7 10.609 2.139 2.401 1.00 3.63 H new ATOM 0 HG2 GLU A 7 12.302 1.410 0.700 1.00 4.33 H new ATOM 0 HG3 GLU A 7 13.423 1.068 2.003 1.00 4.33 H new ATOM 114 N SER A 8 10.770 3.779 0.467 1.00 2.36 N ATOM 115 CA SER A 8 10.411 4.158 -0.891 1.00 2.62 C ATOM 116 C SER A 8 9.546 5.411 -0.865 1.00 2.63 C ATOM 117 O SER A 8 9.161 5.938 -1.909 1.00 3.28 O ATOM 118 CB SER A 8 9.668 3.016 -1.586 1.00 2.95 C ATOM 119 OG SER A 8 8.552 2.595 -0.821 1.00 3.33 O ATOM 0 H SER A 8 10.017 3.337 0.994 1.00 2.36 H new ATOM 0 HA SER A 8 11.323 4.366 -1.451 1.00 2.62 H new ATOM 0 HB2 SER A 8 9.336 3.341 -2.572 1.00 2.95 H new ATOM 0 HB3 SER A 8 10.346 2.176 -1.739 1.00 2.95 H new ATOM 0 HG SER A 8 8.092 1.866 -1.287 1.00 3.33 H new ATOM 125 N THR A 9 9.247 5.880 0.346 1.00 2.59 N ATOM 126 CA THR A 9 8.429 7.072 0.535 1.00 3.39 C ATOM 127 C THR A 9 7.059 6.896 -0.120 1.00 3.10 C ATOM 128 O THR A 9 6.352 7.866 -0.393 1.00 3.89 O ATOM 129 CB THR A 9 9.129 8.320 -0.039 1.00 4.51 C ATOM 130 OG1 THR A 9 10.510 8.320 0.342 1.00 5.10 O ATOM 131 CG2 THR A 9 8.470 9.599 0.459 1.00 5.26 C ATOM 0 H THR A 9 9.563 5.448 1.214 1.00 2.59 H new ATOM 0 HA THR A 9 8.292 7.214 1.607 1.00 3.39 H new ATOM 0 HB THR A 9 9.042 8.286 -1.125 1.00 4.51 H new ATOM 0 HG1 THR A 9 10.951 9.114 -0.026 1.00 5.10 H new ATOM 0 HG21 THR A 9 8.985 10.462 0.037 1.00 5.26 H new ATOM 0 HG22 THR A 9 7.425 9.614 0.150 1.00 5.26 H new ATOM 0 HG23 THR A 9 8.527 9.638 1.547 1.00 5.26 H new ATOM 139 N SER A 10 6.689 5.642 -0.359 1.00 2.28 N ATOM 140 CA SER A 10 5.409 5.324 -0.978 1.00 2.28 C ATOM 141 C SER A 10 4.867 4.000 -0.455 1.00 1.71 C ATOM 142 O SER A 10 3.692 3.893 -0.105 1.00 2.23 O ATOM 143 CB SER A 10 5.555 5.252 -2.499 1.00 2.92 C ATOM 144 OG SER A 10 6.735 4.559 -2.865 1.00 3.45 O ATOM 0 H SER A 10 7.260 4.828 -0.132 1.00 2.28 H new ATOM 0 HA SER A 10 4.707 6.117 -0.721 1.00 2.28 H new ATOM 0 HB2 SER A 10 4.687 4.751 -2.928 1.00 2.92 H new ATOM 0 HB3 SER A 10 5.578 6.260 -2.914 1.00 2.92 H new ATOM 0 HG SER A 10 7.517 5.107 -2.646 1.00 3.45 H new ATOM 150 N GLU A 11 5.740 2.996 -0.399 1.00 1.42 N ATOM 151 CA GLU A 11 5.365 1.671 0.065 1.00 2.28 C ATOM 152 C GLU A 11 4.141 1.147 -0.681 1.00 2.62 C ATOM 153 O GLU A 11 3.482 0.210 -0.231 1.00 3.53 O ATOM 154 CB GLU A 11 5.091 1.692 1.562 1.00 3.16 C ATOM 155 CG GLU A 11 6.218 2.299 2.384 1.00 4.08 C ATOM 156 CD GLU A 11 5.913 2.314 3.870 1.00 4.88 C ATOM 157 OE1 GLU A 11 5.275 3.281 4.336 1.00 5.55 O ATOM 158 OE2 GLU A 11 6.315 1.359 4.568 1.00 5.13 O ATOM 0 H GLU A 11 6.719 3.081 -0.673 1.00 1.42 H new ATOM 0 HA GLU A 11 6.200 1.000 -0.137 1.00 2.28 H new ATOM 0 HB2 GLU A 11 4.176 2.254 1.747 1.00 3.16 H new ATOM 0 HB3 GLU A 11 4.913 0.672 1.904 1.00 3.16 H new ATOM 0 HG2 GLU A 11 7.134 1.734 2.211 1.00 4.08 H new ATOM 0 HG3 GLU A 11 6.402 3.318 2.044 1.00 4.08 H new HETATM 165 N SEP A 12 3.847 1.756 -1.827 1.00 2.45 N HETATM 166 CA SEP A 12 2.708 1.346 -2.638 1.00 3.26 C HETATM 167 CB SEP A 12 2.290 2.478 -3.579 1.00 4.22 C HETATM 168 OG SEP A 12 1.972 3.652 -2.852 1.00 4.96 O HETATM 169 C SEP A 12 3.056 0.100 -3.443 1.00 3.29 C HETATM 170 O SEP A 12 2.300 -0.319 -4.318 1.00 4.19 O HETATM 171 P SEP A 12 0.521 4.179 -3.309 1.00 5.87 P HETATM 172 O1P SEP A 12 -0.605 3.183 -2.729 1.00 6.41 O HETATM 173 O2P SEP A 12 0.216 5.578 -2.572 1.00 6.24 O HETATM 174 O3P SEP A 12 0.569 4.562 -4.871 1.00 6.47 O HETATM 0 HB3 SEP A 12 3.097 2.688 -4.281 1.00 4.22 H new HETATM 0 HB2 SEP A 12 1.428 2.166 -4.168 1.00 4.22 H new HETATM 0 HA SEP A 12 1.874 1.116 -1.974 1.00 3.26 H new HETATM 0 H SEP A 12 4.244 2.689 -1.940 1.00 2.45 H new ATOM 179 N PHE A 13 4.211 -0.484 -3.135 1.00 2.48 N ATOM 180 CA PHE A 13 4.675 -1.683 -3.824 1.00 2.60 C ATOM 181 C PHE A 13 5.940 -2.225 -3.170 1.00 2.06 C ATOM 182 O PHE A 13 6.247 -1.895 -2.024 1.00 2.38 O ATOM 183 CB PHE A 13 4.940 -1.382 -5.303 1.00 3.45 C ATOM 184 CG PHE A 13 5.891 -0.238 -5.528 1.00 4.04 C ATOM 185 CD1 PHE A 13 7.257 -0.459 -5.615 1.00 4.66 C ATOM 186 CD2 PHE A 13 5.417 1.058 -5.656 1.00 4.44 C ATOM 187 CE1 PHE A 13 8.131 0.592 -5.823 1.00 5.49 C ATOM 188 CE2 PHE A 13 6.286 2.112 -5.866 1.00 5.33 C ATOM 189 CZ PHE A 13 7.645 1.878 -5.950 1.00 5.79 C ATOM 0 H PHE A 13 4.844 -0.145 -2.411 1.00 2.48 H new ATOM 0 HA PHE A 13 3.893 -2.439 -3.751 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.342 -2.276 -5.780 1.00 3.45 H new ATOM 0 HB3 PHE A 13 3.993 -1.157 -5.794 1.00 3.45 H new ATOM 0 HD1 PHE A 13 7.643 -1.463 -5.519 1.00 4.66 H new ATOM 0 HD2 PHE A 13 4.356 1.247 -5.591 1.00 4.44 H new ATOM 0 HE1 PHE A 13 9.193 0.407 -5.886 1.00 5.49 H new ATOM 0 HE2 PHE A 13 5.903 3.117 -5.964 1.00 5.33 H new ATOM 0 HZ PHE A 13 8.326 2.700 -6.115 1.00 5.79 H new ATOM 199 N GLU A 14 6.667 -3.064 -3.905 1.00 2.04 N ATOM 200 CA GLU A 14 7.903 -3.651 -3.403 1.00 2.10 C ATOM 201 C GLU A 14 7.630 -4.514 -2.174 1.00 2.18 C ATOM 202 O GLU A 14 8.356 -4.454 -1.180 1.00 2.76 O ATOM 203 CB GLU A 14 8.916 -2.549 -3.072 1.00 2.40 C ATOM 204 CG GLU A 14 10.326 -3.066 -2.852 1.00 3.05 C ATOM 205 CD GLU A 14 11.334 -1.952 -2.653 1.00 3.61 C ATOM 206 OE1 GLU A 14 11.839 -1.421 -3.665 1.00 3.89 O ATOM 207 OE2 GLU A 14 11.617 -1.609 -1.486 1.00 4.14 O ATOM 0 H GLU A 14 6.419 -3.352 -4.852 1.00 2.04 H new ATOM 0 HA GLU A 14 8.323 -4.290 -4.180 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.927 -1.822 -3.884 1.00 2.40 H new ATOM 0 HB3 GLU A 14 8.587 -2.022 -2.176 1.00 2.40 H new ATOM 0 HG2 GLU A 14 10.337 -3.720 -1.980 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.624 -3.671 -3.708 1.00 3.05 H new ATOM 214 N SER A 15 6.578 -5.320 -2.252 1.00 2.07 N ATOM 215 CA SER A 15 6.203 -6.202 -1.154 1.00 2.41 C ATOM 216 C SER A 15 5.770 -7.566 -1.682 1.00 1.74 C ATOM 217 O SER A 15 5.802 -7.812 -2.888 1.00 1.50 O ATOM 218 CB SER A 15 5.075 -5.576 -0.331 1.00 3.26 C ATOM 219 OG SER A 15 4.759 -6.371 0.798 1.00 3.94 O ATOM 0 H SER A 15 5.968 -5.381 -3.067 1.00 2.07 H new ATOM 0 HA SER A 15 7.074 -6.339 -0.513 1.00 2.41 H new ATOM 0 HB2 SER A 15 5.370 -4.579 -0.005 1.00 3.26 H new ATOM 0 HB3 SER A 15 4.189 -5.458 -0.955 1.00 3.26 H new ATOM 0 HG SER A 15 4.037 -5.946 1.306 1.00 3.94 H new ATOM 225 N ILE A 16 5.368 -8.449 -0.774 1.00 1.74 N ATOM 226 CA ILE A 16 4.928 -9.786 -1.150 1.00 1.55 C ATOM 227 C ILE A 16 3.720 -9.719 -2.077 1.00 1.46 C ATOM 228 O ILE A 16 3.691 -10.363 -3.126 1.00 1.88 O ATOM 229 CB ILE A 16 4.559 -10.628 0.088 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.731 -10.678 1.072 1.00 2.50 C ATOM 231 CG2 ILE A 16 4.153 -12.035 -0.331 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.374 -11.292 2.409 1.00 2.80 C ATOM 0 H ILE A 16 5.338 -8.262 0.228 1.00 1.74 H new ATOM 0 HA ILE A 16 5.762 -10.261 -1.667 1.00 1.55 H new ATOM 0 HB ILE A 16 3.712 -10.157 0.587 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.545 -11.249 0.625 1.00 2.50 H new ATOM 0 HG13 ILE A 16 6.102 -9.666 1.234 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.895 -12.618 0.553 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.290 -11.982 -0.995 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.983 -12.513 -0.852 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.252 -11.294 3.055 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.581 -10.709 2.877 1.00 2.80 H new ATOM 0 HD13 ILE A 16 5.031 -12.316 2.259 1.00 2.80 H new ATOM 244 N ALA A 17 2.725 -8.931 -1.676 1.00 1.37 N ATOM 245 CA ALA A 17 1.503 -8.772 -2.457 1.00 1.86 C ATOM 246 C ALA A 17 0.816 -10.114 -2.684 1.00 1.46 C ATOM 247 O ALA A 17 1.241 -11.136 -2.146 1.00 1.81 O ATOM 248 CB ALA A 17 1.797 -8.094 -3.784 1.00 2.89 C ATOM 0 H ALA A 17 2.743 -8.391 -0.811 1.00 1.37 H new ATOM 0 HA ALA A 17 0.824 -8.137 -1.887 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.872 -7.986 -4.350 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.228 -7.110 -3.602 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.502 -8.699 -4.354 1.00 2.89 H new ATOM 254 N ASP A 18 -0.253 -10.095 -3.476 1.00 1.71 N ATOM 255 CA ASP A 18 -1.018 -11.304 -3.776 1.00 1.87 C ATOM 256 C ASP A 18 -1.690 -11.829 -2.515 1.00 1.91 C ATOM 257 O ASP A 18 -2.350 -12.869 -2.527 1.00 2.38 O ATOM 258 CB ASP A 18 -0.115 -12.380 -4.386 1.00 2.38 C ATOM 259 CG ASP A 18 0.674 -11.867 -5.574 1.00 3.21 C ATOM 260 OD1 ASP A 18 0.115 -11.839 -6.691 1.00 3.72 O ATOM 261 OD2 ASP A 18 1.851 -11.492 -5.388 1.00 3.80 O ATOM 0 H ASP A 18 -0.611 -9.252 -3.924 1.00 1.71 H new ATOM 0 HA ASP A 18 -1.788 -11.051 -4.505 1.00 1.87 H new ATOM 0 HB2 ASP A 18 0.575 -12.745 -3.625 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.725 -13.228 -4.697 1.00 2.38 H new ATOM 266 N ASN A 19 -1.516 -11.084 -1.432 1.00 1.61 N ATOM 267 CA ASN A 19 -2.084 -11.422 -0.143 1.00 1.80 C ATOM 268 C ASN A 19 -1.787 -10.313 0.858 1.00 1.58 C ATOM 269 O ASN A 19 -2.322 -10.301 1.967 1.00 1.87 O ATOM 270 CB ASN A 19 -1.508 -12.742 0.361 1.00 2.11 C ATOM 271 CG ASN A 19 -0.060 -12.620 0.793 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.230 -12.288 1.943 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.859 -12.893 -0.125 1.00 2.02 N ATOM 0 H ASN A 19 -0.971 -10.222 -1.428 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.163 -11.530 -0.252 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.105 -13.097 1.201 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.586 -13.492 -0.426 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.849 -12.831 0.111 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.575 -13.164 -1.066 1.00 2.02 H new ATOM 280 N ASN A 20 -0.926 -9.381 0.452 1.00 1.29 N ATOM 281 CA ASN A 20 -0.545 -8.263 1.305 1.00 1.36 C ATOM 282 C ASN A 20 -1.116 -6.952 0.771 1.00 1.25 C ATOM 283 O ASN A 20 -1.815 -6.233 1.484 1.00 1.53 O ATOM 284 CB ASN A 20 0.980 -8.156 1.400 1.00 1.61 C ATOM 285 CG ASN A 20 1.433 -7.472 2.675 1.00 1.93 C ATOM 286 OD1 ASN A 20 2.516 -7.748 3.191 1.00 2.53 O ATOM 287 ND2 ASN A 20 0.602 -6.575 3.189 1.00 2.02 N ATOM 0 H ASN A 20 -0.480 -9.381 -0.465 1.00 1.29 H new ATOM 0 HA ASN A 20 -0.955 -8.447 2.298 1.00 1.36 H new ATOM 0 HB2 ASN A 20 1.415 -9.154 1.352 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.357 -7.602 0.540 1.00 1.61 H new ATOM 0 HD21 ASN A 20 0.851 -6.082 4.047 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -0.286 -6.378 2.727 1.00 2.02 H new ATOM 294 N ASP A 21 -0.817 -6.652 -0.490 1.00 1.13 N ATOM 295 CA ASP A 21 -1.290 -5.424 -1.125 1.00 1.25 C ATOM 296 C ASP A 21 -2.812 -5.337 -1.105 1.00 1.18 C ATOM 297 O ASP A 21 -3.385 -4.291 -1.405 1.00 1.35 O ATOM 298 CB ASP A 21 -0.785 -5.345 -2.566 1.00 1.55 C ATOM 299 CG ASP A 21 0.701 -5.052 -2.643 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.473 -5.705 -1.911 1.00 2.65 O ATOM 301 OD2 ASP A 21 1.093 -4.173 -3.439 1.00 2.98 O ATOM 0 H ASP A 21 -0.248 -7.244 -1.094 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.894 -4.583 -0.556 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.993 -6.287 -3.073 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -1.334 -4.568 -3.098 1.00 1.55 H new ATOM 306 N ASP A 22 -3.461 -6.441 -0.754 1.00 1.15 N ATOM 307 CA ASP A 22 -4.914 -6.491 -0.693 1.00 1.37 C ATOM 308 C ASP A 22 -5.463 -5.482 0.316 1.00 1.28 C ATOM 309 O ASP A 22 -6.660 -5.201 0.335 1.00 1.60 O ATOM 310 CB ASP A 22 -5.359 -7.902 -0.322 1.00 1.75 C ATOM 311 CG ASP A 22 -6.808 -8.170 -0.680 1.00 2.48 C ATOM 312 OD1 ASP A 22 -7.068 -8.593 -1.826 1.00 2.91 O ATOM 313 OD2 ASP A 22 -7.682 -7.959 0.187 1.00 3.05 O ATOM 0 H ASP A 22 -3.000 -7.317 -0.507 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.310 -6.228 -1.674 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.723 -8.625 -0.832 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.219 -8.053 0.748 1.00 1.75 H new ATOM 318 N SER A 23 -4.578 -4.940 1.151 1.00 1.06 N ATOM 319 CA SER A 23 -4.973 -3.961 2.160 1.00 1.28 C ATOM 320 C SER A 23 -3.815 -3.018 2.471 1.00 1.19 C ATOM 321 O SER A 23 -4.008 -1.824 2.692 1.00 1.48 O ATOM 322 CB SER A 23 -5.420 -4.673 3.439 1.00 1.69 C ATOM 323 OG SER A 23 -5.993 -3.761 4.360 1.00 1.83 O ATOM 0 H SER A 23 -3.583 -5.163 1.148 1.00 1.06 H new ATOM 0 HA SER A 23 -5.805 -3.377 1.767 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.145 -5.448 3.192 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.566 -5.170 3.899 1.00 1.69 H new ATOM 0 HG SER A 23 -6.271 -4.242 5.167 1.00 1.83 H new ATOM 329 N TYR A 24 -2.613 -3.575 2.486 1.00 1.12 N ATOM 330 CA TYR A 24 -1.405 -2.813 2.763 1.00 1.37 C ATOM 331 C TYR A 24 -1.155 -1.774 1.672 1.00 1.32 C ATOM 332 O TYR A 24 -0.494 -0.760 1.902 1.00 1.59 O ATOM 333 CB TYR A 24 -0.233 -3.791 2.871 1.00 1.87 C ATOM 334 CG TYR A 24 1.130 -3.194 2.621 1.00 1.89 C ATOM 335 CD1 TYR A 24 1.619 -2.197 3.452 1.00 2.07 C ATOM 336 CD2 TYR A 24 1.919 -3.609 1.557 1.00 2.33 C ATOM 337 CE1 TYR A 24 2.855 -1.630 3.235 1.00 2.53 C ATOM 338 CE2 TYR A 24 3.162 -3.048 1.332 1.00 2.56 C ATOM 339 CZ TYR A 24 3.654 -2.133 2.150 1.00 2.61 C ATOM 340 OH TYR A 24 4.860 -1.491 1.951 1.00 3.15 O ATOM 0 H TYR A 24 -2.448 -4.566 2.307 1.00 1.12 H new ATOM 0 HA TYR A 24 -1.517 -2.270 3.702 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -0.241 -4.233 3.867 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -0.392 -4.603 2.161 1.00 1.87 H new ATOM 0 HD1 TYR A 24 1.019 -1.859 4.284 1.00 2.07 H new ATOM 0 HD2 TYR A 24 1.556 -4.382 0.895 1.00 2.33 H new ATOM 0 HE1 TYR A 24 3.215 -0.829 3.863 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.740 -3.362 0.475 1.00 2.56 H new ATOM 0 HH TYR A 24 5.329 -1.903 1.196 1.00 3.15 H new ATOM 350 N PHE A 25 -1.701 -2.029 0.489 1.00 1.15 N ATOM 351 CA PHE A 25 -1.538 -1.122 -0.641 1.00 1.31 C ATOM 352 C PHE A 25 -2.875 -0.514 -1.057 1.00 1.30 C ATOM 353 O PHE A 25 -3.030 0.708 -1.083 1.00 1.54 O ATOM 354 CB PHE A 25 -0.912 -1.869 -1.821 1.00 1.50 C ATOM 355 CG PHE A 25 -1.139 -1.210 -3.151 1.00 2.50 C ATOM 356 CD1 PHE A 25 -0.575 0.023 -3.439 1.00 3.02 C ATOM 357 CD2 PHE A 25 -1.922 -1.826 -4.113 1.00 3.40 C ATOM 358 CE1 PHE A 25 -0.787 0.629 -4.664 1.00 4.06 C ATOM 359 CE2 PHE A 25 -2.138 -1.226 -5.339 1.00 4.43 C ATOM 360 CZ PHE A 25 -1.570 0.003 -5.615 1.00 4.66 C ATOM 0 H PHE A 25 -2.261 -2.857 0.287 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.878 -0.310 -0.335 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.161 -1.961 -1.651 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.318 -2.880 -1.854 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.037 0.516 -2.698 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -2.369 -2.786 -3.903 1.00 3.40 H new ATOM 0 HE1 PHE A 25 -0.341 1.590 -4.877 1.00 4.06 H new ATOM 0 HE2 PHE A 25 -2.750 -1.717 -6.081 1.00 4.43 H new ATOM 0 HZ PHE A 25 -1.738 0.474 -6.573 1.00 4.66 H new ATOM 370 N GLN A 26 -3.833 -1.372 -1.383 1.00 1.20 N ATOM 371 CA GLN A 26 -5.150 -0.919 -1.812 1.00 1.44 C ATOM 372 C GLN A 26 -5.950 -0.354 -0.641 1.00 1.38 C ATOM 373 O GLN A 26 -6.681 0.623 -0.796 1.00 1.69 O ATOM 374 CB GLN A 26 -5.920 -2.068 -2.466 1.00 1.78 C ATOM 375 CG GLN A 26 -7.218 -1.633 -3.122 1.00 2.32 C ATOM 376 CD GLN A 26 -6.995 -0.680 -4.280 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.965 -0.731 -4.952 1.00 2.84 O ATOM 378 NE2 GLN A 26 -7.963 0.196 -4.521 1.00 3.30 N ATOM 0 H GLN A 26 -3.723 -2.386 -1.359 1.00 1.20 H new ATOM 0 HA GLN A 26 -5.008 -0.122 -2.542 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.284 -2.540 -3.215 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -6.139 -2.824 -1.711 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -7.753 -2.513 -3.478 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -7.854 -1.153 -2.378 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -8.801 0.204 -3.939 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -7.869 0.861 -5.288 1.00 3.30 H new ATOM 387 N ARG A 27 -5.808 -0.982 0.527 1.00 1.20 N ATOM 388 CA ARG A 27 -6.511 -0.546 1.731 1.00 1.45 C ATOM 389 C ARG A 27 -8.019 -0.720 1.583 1.00 1.35 C ATOM 390 O ARG A 27 -8.671 0.010 0.837 1.00 1.64 O ATOM 391 CB ARG A 27 -6.180 0.915 2.051 1.00 2.15 C ATOM 392 CG ARG A 27 -4.693 1.175 2.241 1.00 3.08 C ATOM 393 CD ARG A 27 -4.419 2.625 2.604 1.00 3.84 C ATOM 394 NE ARG A 27 -2.990 2.896 2.743 1.00 4.47 N ATOM 395 CZ ARG A 27 -2.481 4.114 2.900 1.00 5.31 C ATOM 396 NH1 ARG A 27 -3.280 5.172 2.943 1.00 5.62 N ATOM 397 NH2 ARG A 27 -1.169 4.277 3.015 1.00 6.11 N ATOM 0 H ARG A 27 -5.210 -1.797 0.663 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.173 -1.173 2.556 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.551 1.548 1.245 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.710 1.209 2.957 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -4.307 0.524 3.025 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.159 0.922 1.325 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -4.838 3.276 1.837 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -4.926 2.866 3.538 1.00 3.84 H new ATOM 0 HE ARG A 27 -2.346 2.105 2.718 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -4.289 5.053 2.855 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -2.885 6.105 3.064 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -0.550 3.467 2.983 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -0.780 5.212 3.135 1.00 6.11 H new ATOM 411 N LYS A 28 -8.564 -1.698 2.300 1.00 1.90 N ATOM 412 CA LYS A 28 -9.996 -1.973 2.263 1.00 2.55 C ATOM 413 C LYS A 28 -10.616 -1.842 3.654 1.00 3.14 C ATOM 414 O LYS A 28 -10.857 -2.844 4.328 1.00 3.92 O ATOM 415 CB LYS A 28 -10.255 -3.376 1.707 1.00 3.38 C ATOM 416 CG LYS A 28 -10.838 -3.381 0.305 1.00 3.76 C ATOM 417 CD LYS A 28 -9.797 -2.994 -0.730 1.00 3.80 C ATOM 418 CE LYS A 28 -10.364 -3.066 -2.139 1.00 4.73 C ATOM 419 NZ LYS A 28 -10.792 -4.446 -2.496 1.00 5.48 N ATOM 0 H LYS A 28 -8.034 -2.315 2.915 1.00 1.90 H new ATOM 0 HA LYS A 28 -10.462 -1.238 1.607 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -9.319 -3.934 1.703 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -10.936 -3.902 2.376 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -11.230 -4.372 0.076 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -11.677 -2.687 0.256 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -9.441 -1.983 -0.530 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -8.936 -3.657 -0.648 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -11.214 -2.389 -2.223 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -9.613 -2.724 -2.850 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -10.914 -4.516 -3.526 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -10.068 -5.125 -2.187 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -11.693 -4.663 -2.025 1.00 5.48 H new ATOM 433 N PRO A 29 -10.870 -0.601 4.111 1.00 3.31 N ATOM 434 CA PRO A 29 -11.462 -0.339 5.415 1.00 4.29 C ATOM 435 C PRO A 29 -12.986 -0.258 5.359 1.00 4.92 C ATOM 436 O PRO A 29 -13.683 -1.030 6.019 1.00 5.65 O ATOM 437 CB PRO A 29 -10.870 1.024 5.800 1.00 4.65 C ATOM 438 CG PRO A 29 -10.276 1.602 4.545 1.00 4.03 C ATOM 439 CD PRO A 29 -10.587 0.655 3.414 1.00 3.18 C ATOM 0 HA PRO A 29 -11.247 -1.135 6.128 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -11.640 1.682 6.203 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -10.110 0.912 6.573 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -10.693 2.589 4.344 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -9.199 1.727 4.654 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.441 0.993 2.827 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -9.747 0.556 2.727 1.00 3.18 H new ATOM 447 N LYS A 30 -13.494 0.686 4.567 1.00 4.89 N ATOM 448 CA LYS A 30 -14.935 0.887 4.418 1.00 5.64 C ATOM 449 C LYS A 30 -15.584 1.258 5.748 1.00 6.03 C ATOM 450 O LYS A 30 -16.810 1.303 5.860 1.00 5.94 O ATOM 451 CB LYS A 30 -15.607 -0.362 3.839 1.00 5.67 C ATOM 452 CG LYS A 30 -15.194 -0.678 2.408 1.00 5.27 C ATOM 453 CD LYS A 30 -13.902 -1.480 2.355 1.00 5.97 C ATOM 454 CE LYS A 30 -14.081 -2.871 2.941 1.00 6.30 C ATOM 455 NZ LYS A 30 -15.169 -3.628 2.260 1.00 6.82 N ATOM 0 H LYS A 30 -12.924 1.327 4.015 1.00 4.89 H new ATOM 0 HA LYS A 30 -15.076 1.715 3.723 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -15.370 -1.217 4.472 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -16.688 -0.230 3.874 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -15.989 -1.238 1.916 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -15.068 0.251 1.853 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -13.566 -1.561 1.321 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -13.122 -0.951 2.903 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -13.146 -3.424 2.854 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -14.306 -2.790 4.004 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -15.075 -4.641 2.476 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -16.092 -3.286 2.596 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -15.100 -3.486 1.232 1.00 6.82 H new ATOM 469 N LEU A 31 -14.752 1.529 6.750 1.00 6.79 N ATOM 470 CA LEU A 31 -15.236 1.903 8.077 1.00 7.55 C ATOM 471 C LEU A 31 -16.303 0.927 8.574 1.00 7.97 C ATOM 472 O LEU A 31 -16.340 -0.229 8.152 1.00 8.16 O ATOM 473 CB LEU A 31 -15.795 3.329 8.048 1.00 8.52 C ATOM 474 CG LEU A 31 -14.785 4.413 7.662 1.00 8.67 C ATOM 475 CD1 LEU A 31 -15.470 5.769 7.564 1.00 9.40 C ATOM 476 CD2 LEU A 31 -13.645 4.464 8.669 1.00 9.08 C ATOM 0 H LEU A 31 -13.736 1.497 6.668 1.00 6.79 H new ATOM 0 HA LEU A 31 -14.395 1.861 8.769 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -16.627 3.362 7.345 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -16.199 3.565 9.032 1.00 8.52 H new ATOM 0 HG LEU A 31 -14.370 4.164 6.685 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -14.737 6.528 7.289 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -16.252 5.728 6.806 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -15.912 6.024 8.527 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -12.937 5.240 8.378 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -14.043 4.688 9.658 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -13.137 3.500 8.693 1.00 9.08 H new ATOM 488 N THR A 32 -17.162 1.403 9.477 1.00 8.36 N ATOM 489 CA THR A 32 -18.234 0.583 10.039 1.00 9.01 C ATOM 490 C THR A 32 -17.671 -0.559 10.879 1.00 9.03 C ATOM 491 O THR A 32 -17.617 -0.470 12.107 1.00 9.14 O ATOM 492 CB THR A 32 -19.148 0.006 8.939 1.00 9.92 C ATOM 493 OG1 THR A 32 -19.636 1.062 8.105 1.00 10.12 O ATOM 494 CG2 THR A 32 -20.324 -0.744 9.546 1.00 10.36 C ATOM 0 H THR A 32 -17.135 2.357 9.836 1.00 8.36 H new ATOM 0 HA THR A 32 -18.828 1.238 10.676 1.00 9.01 H new ATOM 0 HB THR A 32 -18.560 -0.691 8.342 1.00 9.92 H new ATOM 0 HG1 THR A 32 -20.214 0.688 7.408 1.00 10.12 H new ATOM 0 HG21 THR A 32 -20.953 -1.141 8.749 1.00 10.36 H new ATOM 0 HG22 THR A 32 -19.954 -1.566 10.159 1.00 10.36 H new ATOM 0 HG23 THR A 32 -20.909 -0.064 10.165 1.00 10.36 H new ATOM 502 N GLU A 33 -17.255 -1.630 10.213 1.00 9.18 N ATOM 503 CA GLU A 33 -16.696 -2.788 10.900 1.00 9.47 C ATOM 504 C GLU A 33 -15.882 -3.648 9.940 1.00 9.55 C ATOM 505 O GLU A 33 -14.720 -3.960 10.205 1.00 10.12 O ATOM 506 CB GLU A 33 -17.813 -3.621 11.531 1.00 9.81 C ATOM 507 CG GLU A 33 -17.307 -4.832 12.300 1.00 10.12 C ATOM 508 CD GLU A 33 -16.385 -4.452 13.441 1.00 10.74 C ATOM 509 OE1 GLU A 33 -16.893 -4.178 14.549 1.00 11.13 O ATOM 510 OE2 GLU A 33 -15.154 -4.427 13.227 1.00 10.99 O ATOM 0 H GLU A 33 -17.294 -1.720 9.198 1.00 9.18 H new ATOM 0 HA GLU A 33 -16.033 -2.429 11.687 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -18.391 -2.988 12.205 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -18.492 -3.956 10.747 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -18.157 -5.389 12.694 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -16.779 -5.497 11.617 1.00 10.12 H new ATOM 517 N ALA A 34 -16.501 -4.027 8.824 1.00 9.20 N ATOM 518 CA ALA A 34 -15.839 -4.853 7.820 1.00 9.51 C ATOM 519 C ALA A 34 -15.281 -6.135 8.439 1.00 9.93 C ATOM 520 O ALA A 34 -14.103 -6.199 8.788 1.00 10.05 O ATOM 521 CB ALA A 34 -14.732 -4.068 7.134 1.00 9.41 C ATOM 0 H ALA A 34 -17.462 -3.774 8.593 1.00 9.20 H new ATOM 0 HA ALA A 34 -16.582 -5.136 7.074 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -14.248 -4.698 6.388 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -15.156 -3.190 6.647 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -13.997 -3.753 7.875 1.00 9.41 H new ATOM 527 N PRO A 35 -16.129 -7.169 8.593 1.00 10.42 N ATOM 528 CA PRO A 35 -15.715 -8.452 9.175 1.00 11.08 C ATOM 529 C PRO A 35 -14.477 -9.028 8.493 1.00 11.60 C ATOM 530 O PRO A 35 -13.361 -8.802 9.006 1.00 11.73 O ATOM 531 CB PRO A 35 -16.926 -9.358 8.942 1.00 11.62 C ATOM 532 CG PRO A 35 -18.084 -8.426 8.855 1.00 11.43 C ATOM 533 CD PRO A 35 -17.558 -7.171 8.219 1.00 10.62 C ATOM 534 OXT PRO A 35 -14.632 -9.700 7.452 1.00 12.05 O ATOM 0 HA PRO A 35 -15.439 -8.351 10.225 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -16.816 -9.939 8.026 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -17.051 -10.070 9.758 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -18.888 -8.858 8.260 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -18.494 -8.220 9.844 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -17.690 -7.183 7.137 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -18.072 -6.285 8.593 1.00 10.62 H new TER 542 PRO A 35