USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=13 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 NoAdj-H: A 12 SEP H : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD Set 1.1: A 20 ASN :FLIP amide:sc= 0.38 F(o=0.77,f=2.5) USER MOD Set 1.2: A 24 TYR OH : rot -35:sc= 2.14 USER MOD Single : A 1 GLU N :NH3+ -169:sc= -0.0195 (180deg=-0.237) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 132:sc= -0.0678 (180deg=-0.342) USER MOD Single : A 4 HIS : no HD1:sc= -0.345 X(o=-0.34,f=-0.56) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.112 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.192 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.077 F(o=-2.3!,f=-0.077) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.062) USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= -0.346 (180deg=-0.449) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 10:sc= 0.665 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.647 8.868 -15.954 1.00 15.27 N ATOM 2 CA GLU A 1 4.103 8.036 -14.851 1.00 14.98 C ATOM 3 C GLU A 1 3.705 8.903 -13.662 1.00 13.99 C ATOM 4 O GLU A 1 4.331 9.927 -13.392 1.00 13.83 O ATOM 5 CB GLU A 1 5.141 7.001 -14.409 1.00 15.53 C ATOM 6 CG GLU A 1 5.600 6.081 -15.528 1.00 16.05 C ATOM 7 CD GLU A 1 4.460 5.292 -16.142 1.00 16.72 C ATOM 8 OE1 GLU A 1 3.812 5.812 -17.075 1.00 17.28 O ATOM 9 OE2 GLU A 1 4.214 4.154 -15.690 1.00 16.78 O ATOM 0 H1 GLU A 1 4.736 8.289 -16.814 1.00 15.27 H new ATOM 0 H2 GLU A 1 4.004 9.664 -16.138 1.00 15.27 H new ATOM 0 H3 GLU A 1 5.582 9.234 -15.684 1.00 15.27 H new ATOM 0 HA GLU A 1 3.215 7.523 -15.220 1.00 14.98 H new ATOM 0 HB2 GLU A 1 6.007 7.520 -13.999 1.00 15.53 H new ATOM 0 HB3 GLU A 1 4.720 6.398 -13.604 1.00 15.53 H new ATOM 0 HG2 GLU A 1 6.086 6.673 -16.304 1.00 16.05 H new ATOM 0 HG3 GLU A 1 6.348 5.389 -15.140 1.00 16.05 H new ATOM 18 N HIS A 2 2.659 8.486 -12.955 1.00 13.48 N ATOM 19 CA HIS A 2 2.178 9.227 -11.795 1.00 12.64 C ATOM 20 C HIS A 2 3.076 8.984 -10.587 1.00 11.78 C ATOM 21 O HIS A 2 3.978 8.147 -10.630 1.00 11.80 O ATOM 22 CB HIS A 2 0.741 8.823 -11.464 1.00 12.91 C ATOM 23 CG HIS A 2 -0.224 9.058 -12.583 1.00 13.37 C ATOM 24 ND1 HIS A 2 -1.018 10.183 -12.667 1.00 13.89 N ATOM 25 CD2 HIS A 2 -0.522 8.307 -13.669 1.00 13.58 C ATOM 26 CE1 HIS A 2 -1.765 10.110 -13.754 1.00 14.38 C ATOM 27 NE2 HIS A 2 -1.482 8.983 -14.380 1.00 14.21 N ATOM 0 H HIS A 2 2.129 7.640 -13.165 1.00 13.48 H new ATOM 0 HA HIS A 2 2.202 10.289 -12.038 1.00 12.64 H new ATOM 0 HB2 HIS A 2 0.723 7.767 -11.196 1.00 12.91 H new ATOM 0 HB3 HIS A 2 0.409 9.380 -10.587 1.00 12.91 H new ATOM 0 HD2 HIS A 2 -0.086 7.354 -13.928 1.00 13.58 H new ATOM 0 HE1 HIS A 2 -2.485 10.848 -14.076 1.00 14.38 H new ATOM 0 HE2 HIS A 2 -1.908 8.666 -15.251 1.00 14.21 H new ATOM 36 N LYS A 3 2.822 9.724 -9.512 1.00 11.20 N ATOM 37 CA LYS A 3 3.606 9.593 -8.290 1.00 10.50 C ATOM 38 C LYS A 3 2.698 9.401 -7.080 1.00 9.62 C ATOM 39 O LYS A 3 2.761 8.375 -6.403 1.00 9.65 O ATOM 40 CB LYS A 3 4.486 10.827 -8.091 1.00 10.77 C ATOM 41 CG LYS A 3 5.511 11.030 -9.197 1.00 11.31 C ATOM 42 CD LYS A 3 6.325 12.298 -8.983 1.00 11.73 C ATOM 43 CE LYS A 3 7.212 12.193 -7.752 1.00 12.03 C ATOM 44 NZ LYS A 3 8.200 11.085 -7.873 1.00 12.33 N ATOM 0 H LYS A 3 2.079 10.421 -9.463 1.00 11.20 H new ATOM 0 HA LYS A 3 4.242 8.713 -8.387 1.00 10.50 H new ATOM 0 HB2 LYS A 3 3.850 11.710 -8.030 1.00 10.77 H new ATOM 0 HB3 LYS A 3 5.006 10.742 -7.137 1.00 10.77 H new ATOM 0 HG2 LYS A 3 6.180 10.170 -9.236 1.00 11.31 H new ATOM 0 HG3 LYS A 3 5.002 11.082 -10.160 1.00 11.31 H new ATOM 0 HD2 LYS A 3 6.942 12.488 -9.861 1.00 11.73 H new ATOM 0 HD3 LYS A 3 5.652 13.149 -8.876 1.00 11.73 H new ATOM 0 HE2 LYS A 3 7.739 13.135 -7.603 1.00 12.03 H new ATOM 0 HE3 LYS A 3 6.592 12.032 -6.870 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 9.145 11.432 -7.612 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 7.929 10.308 -7.237 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 8.216 10.740 -8.854 1.00 12.33 H new ATOM 58 N HIS A 4 1.852 10.396 -6.819 1.00 9.05 N ATOM 59 CA HIS A 4 0.929 10.348 -5.688 1.00 8.40 C ATOM 60 C HIS A 4 1.680 10.124 -4.379 1.00 7.61 C ATOM 61 O HIS A 4 1.928 8.987 -3.980 1.00 7.52 O ATOM 62 CB HIS A 4 -0.113 9.245 -5.892 1.00 8.77 C ATOM 63 CG HIS A 4 -1.051 9.509 -7.029 1.00 9.39 C ATOM 64 ND1 HIS A 4 -0.847 9.018 -8.302 1.00 10.04 N ATOM 65 CD2 HIS A 4 -2.203 10.219 -7.080 1.00 9.70 C ATOM 66 CE1 HIS A 4 -1.833 9.416 -9.087 1.00 10.69 C ATOM 67 NE2 HIS A 4 -2.669 10.144 -8.371 1.00 10.51 N ATOM 0 H HIS A 4 1.787 11.247 -7.377 1.00 9.05 H new ATOM 0 HA HIS A 4 0.418 11.309 -5.631 1.00 8.40 H new ATOM 0 HB2 HIS A 4 0.400 8.300 -6.068 1.00 8.77 H new ATOM 0 HB3 HIS A 4 -0.691 9.128 -4.975 1.00 8.77 H new ATOM 0 HD2 HIS A 4 -2.668 10.746 -6.260 1.00 9.70 H new ATOM 0 HE1 HIS A 4 -1.937 9.185 -10.137 1.00 10.69 H new ATOM 0 HE2 HIS A 4 -3.523 10.580 -8.719 1.00 10.51 H new ATOM 76 N SER A 5 2.040 11.219 -3.717 1.00 7.34 N ATOM 77 CA SER A 5 2.764 11.147 -2.453 1.00 6.91 C ATOM 78 C SER A 5 1.798 11.036 -1.279 1.00 6.12 C ATOM 79 O SER A 5 1.006 11.945 -1.026 1.00 6.42 O ATOM 80 CB SER A 5 3.654 12.379 -2.282 1.00 7.32 C ATOM 81 OG SER A 5 4.355 12.335 -1.051 1.00 7.44 O ATOM 0 H SER A 5 1.842 12.168 -4.035 1.00 7.34 H new ATOM 0 HA SER A 5 3.390 10.255 -2.470 1.00 6.91 H new ATOM 0 HB2 SER A 5 4.364 12.436 -3.107 1.00 7.32 H new ATOM 0 HB3 SER A 5 3.044 13.281 -2.325 1.00 7.32 H new ATOM 0 HG SER A 5 4.918 13.133 -0.966 1.00 7.44 H new ATOM 87 N ASP A 6 1.869 9.917 -0.564 1.00 5.43 N ATOM 88 CA ASP A 6 1.002 9.687 0.585 1.00 5.01 C ATOM 89 C ASP A 6 1.663 10.173 1.870 1.00 4.26 C ATOM 90 O ASP A 6 1.206 11.132 2.491 1.00 4.66 O ATOM 91 CB ASP A 6 0.659 8.200 0.703 1.00 5.54 C ATOM 92 CG ASP A 6 -0.206 7.900 1.912 1.00 5.91 C ATOM 93 OD1 ASP A 6 -1.444 8.016 1.798 1.00 6.35 O ATOM 94 OD2 ASP A 6 0.353 7.552 2.972 1.00 6.08 O ATOM 0 H ASP A 6 2.519 9.156 -0.761 1.00 5.43 H new ATOM 0 HA ASP A 6 0.083 10.253 0.434 1.00 5.01 H new ATOM 0 HB2 ASP A 6 0.141 7.877 -0.200 1.00 5.54 H new ATOM 0 HB3 ASP A 6 1.581 7.621 0.766 1.00 5.54 H new ATOM 99 N GLU A 7 2.745 9.505 2.259 1.00 3.45 N ATOM 100 CA GLU A 7 3.474 9.862 3.470 1.00 3.22 C ATOM 101 C GLU A 7 4.772 9.071 3.559 1.00 2.97 C ATOM 102 O GLU A 7 5.864 9.634 3.481 1.00 3.71 O ATOM 103 CB GLU A 7 2.615 9.597 4.708 1.00 3.63 C ATOM 104 CG GLU A 7 3.222 10.128 5.996 1.00 4.33 C ATOM 105 CD GLU A 7 3.358 11.638 5.995 1.00 5.14 C ATOM 106 OE1 GLU A 7 4.405 12.139 5.532 1.00 5.53 O ATOM 107 OE2 GLU A 7 2.418 12.319 6.456 1.00 5.70 O ATOM 0 H GLU A 7 3.136 8.712 1.751 1.00 3.45 H new ATOM 0 HA GLU A 7 3.711 10.925 3.428 1.00 3.22 H new ATOM 0 HB2 GLU A 7 1.635 10.052 4.564 1.00 3.63 H new ATOM 0 HB3 GLU A 7 2.457 8.523 4.807 1.00 3.63 H new ATOM 0 HG2 GLU A 7 2.602 9.823 6.839 1.00 4.33 H new ATOM 0 HG3 GLU A 7 4.204 9.678 6.144 1.00 4.33 H new ATOM 114 N SER A 8 4.642 7.758 3.723 1.00 2.36 N ATOM 115 CA SER A 8 5.801 6.881 3.810 1.00 2.62 C ATOM 116 C SER A 8 6.152 6.336 2.431 1.00 2.63 C ATOM 117 O SER A 8 7.232 5.781 2.227 1.00 3.28 O ATOM 118 CB SER A 8 5.528 5.728 4.779 1.00 2.95 C ATOM 119 OG SER A 8 4.374 5.002 4.396 1.00 3.33 O ATOM 0 H SER A 8 3.744 7.279 3.798 1.00 2.36 H new ATOM 0 HA SER A 8 6.645 7.458 4.186 1.00 2.62 H new ATOM 0 HB2 SER A 8 6.389 5.060 4.806 1.00 2.95 H new ATOM 0 HB3 SER A 8 5.397 6.120 5.788 1.00 2.95 H new ATOM 0 HG SER A 8 4.223 4.270 5.030 1.00 3.33 H new ATOM 125 N THR A 9 5.219 6.495 1.491 1.00 2.59 N ATOM 126 CA THR A 9 5.410 6.035 0.117 1.00 3.39 C ATOM 127 C THR A 9 5.467 4.508 0.042 1.00 3.10 C ATOM 128 O THR A 9 5.531 3.930 -1.044 1.00 3.89 O ATOM 129 CB THR A 9 6.691 6.637 -0.497 1.00 4.51 C ATOM 130 OG1 THR A 9 6.716 8.053 -0.278 1.00 5.10 O ATOM 131 CG2 THR A 9 6.772 6.359 -1.991 1.00 5.26 C ATOM 0 H THR A 9 4.318 6.942 1.659 1.00 2.59 H new ATOM 0 HA THR A 9 4.550 6.377 -0.459 1.00 3.39 H new ATOM 0 HB THR A 9 7.547 6.169 -0.011 1.00 4.51 H new ATOM 0 HG1 THR A 9 7.532 8.430 -0.668 1.00 5.10 H new ATOM 0 HG21 THR A 9 7.686 6.796 -2.393 1.00 5.26 H new ATOM 0 HG22 THR A 9 6.779 5.282 -2.161 1.00 5.26 H new ATOM 0 HG23 THR A 9 5.909 6.799 -2.490 1.00 5.26 H new ATOM 139 N SER A 10 5.429 3.855 1.200 1.00 2.28 N ATOM 140 CA SER A 10 5.473 2.398 1.257 1.00 2.28 C ATOM 141 C SER A 10 4.411 1.864 2.213 1.00 1.71 C ATOM 142 O SER A 10 4.218 0.654 2.326 1.00 2.23 O ATOM 143 CB SER A 10 6.858 1.925 1.698 1.00 2.92 C ATOM 144 OG SER A 10 7.194 2.447 2.971 1.00 3.45 O ATOM 0 H SER A 10 5.368 4.311 2.110 1.00 2.28 H new ATOM 0 HA SER A 10 5.268 2.011 0.259 1.00 2.28 H new ATOM 0 HB2 SER A 10 6.880 0.836 1.731 1.00 2.92 H new ATOM 0 HB3 SER A 10 7.602 2.237 0.966 1.00 2.92 H new ATOM 0 HG SER A 10 8.084 2.128 3.231 1.00 3.45 H new ATOM 150 N GLU A 11 3.729 2.782 2.896 1.00 1.42 N ATOM 151 CA GLU A 11 2.682 2.421 3.847 1.00 2.28 C ATOM 152 C GLU A 11 3.217 1.485 4.926 1.00 2.62 C ATOM 153 O GLU A 11 3.708 1.935 5.962 1.00 3.53 O ATOM 154 CB GLU A 11 1.492 1.788 3.121 1.00 3.16 C ATOM 155 CG GLU A 11 0.351 1.389 4.043 1.00 4.08 C ATOM 156 CD GLU A 11 -0.361 2.586 4.644 1.00 4.88 C ATOM 157 OE1 GLU A 11 0.159 3.156 5.627 1.00 5.13 O ATOM 158 OE2 GLU A 11 -1.437 2.956 4.130 1.00 5.55 O ATOM 0 H GLU A 11 3.885 3.786 2.807 1.00 1.42 H new ATOM 0 HA GLU A 11 2.342 3.334 4.336 1.00 2.28 H new ATOM 0 HB2 GLU A 11 1.117 2.491 2.377 1.00 3.16 H new ATOM 0 HB3 GLU A 11 1.836 0.906 2.581 1.00 3.16 H new ATOM 0 HG2 GLU A 11 -0.367 0.786 3.487 1.00 4.08 H new ATOM 0 HG3 GLU A 11 0.740 0.762 4.845 1.00 4.08 H new HETATM 165 N SEP A 12 3.123 0.188 4.677 1.00 2.45 N HETATM 166 CA SEP A 12 3.598 -0.808 5.627 1.00 3.26 C HETATM 167 CB SEP A 12 2.589 -0.971 6.767 1.00 4.22 C HETATM 168 OG SEP A 12 3.131 -1.748 7.820 1.00 4.96 O HETATM 169 C SEP A 12 3.841 -2.154 4.948 1.00 3.29 C HETATM 170 O SEP A 12 3.942 -3.184 5.614 1.00 4.19 O HETATM 171 P SEP A 12 1.928 -2.448 8.630 1.00 5.87 P HETATM 172 O1P SEP A 12 0.775 -1.357 8.901 1.00 6.41 O HETATM 173 O2P SEP A 12 1.216 -3.532 7.677 1.00 6.24 O HETATM 174 O3P SEP A 12 2.545 -3.325 9.830 1.00 6.47 O HETATM 0 HB3 SEP A 12 2.301 0.010 7.145 1.00 4.22 H new HETATM 0 HB2 SEP A 12 1.683 -1.445 6.390 1.00 4.22 H new HETATM 0 HA SEP A 12 4.548 -0.459 6.032 1.00 3.26 H new ATOM 179 N PHE A 13 3.940 -2.144 3.618 1.00 2.48 N ATOM 180 CA PHE A 13 4.175 -3.369 2.864 1.00 2.60 C ATOM 181 C PHE A 13 4.571 -3.049 1.430 1.00 2.06 C ATOM 182 O PHE A 13 3.956 -2.206 0.776 1.00 2.38 O ATOM 183 CB PHE A 13 2.930 -4.252 2.866 1.00 3.45 C ATOM 184 CG PHE A 13 3.213 -5.695 2.555 1.00 4.04 C ATOM 185 CD1 PHE A 13 3.574 -6.576 3.563 1.00 4.66 C ATOM 186 CD2 PHE A 13 3.117 -6.170 1.259 1.00 4.44 C ATOM 187 CE1 PHE A 13 3.832 -7.903 3.283 1.00 5.49 C ATOM 188 CE2 PHE A 13 3.374 -7.497 0.970 1.00 5.33 C ATOM 189 CZ PHE A 13 3.732 -8.365 1.984 1.00 5.79 C ATOM 0 H PHE A 13 3.861 -1.303 3.046 1.00 2.48 H new ATOM 0 HA PHE A 13 4.991 -3.907 3.347 1.00 2.60 H new ATOM 0 HB2 PHE A 13 2.451 -4.187 3.843 1.00 3.45 H new ATOM 0 HB3 PHE A 13 2.219 -3.865 2.136 1.00 3.45 H new ATOM 0 HD1 PHE A 13 3.654 -6.220 4.579 1.00 4.66 H new ATOM 0 HD2 PHE A 13 2.838 -5.495 0.463 1.00 4.44 H new ATOM 0 HE1 PHE A 13 4.111 -8.579 4.078 1.00 5.49 H new ATOM 0 HE2 PHE A 13 3.295 -7.855 -0.046 1.00 5.33 H new ATOM 0 HZ PHE A 13 3.933 -9.403 1.762 1.00 5.79 H new ATOM 199 N GLU A 14 5.600 -3.727 0.950 1.00 2.04 N ATOM 200 CA GLU A 14 6.084 -3.531 -0.399 1.00 2.10 C ATOM 201 C GLU A 14 6.770 -4.795 -0.899 1.00 2.18 C ATOM 202 O GLU A 14 7.613 -4.748 -1.796 1.00 2.76 O ATOM 203 CB GLU A 14 7.050 -2.349 -0.438 1.00 2.40 C ATOM 204 CG GLU A 14 8.240 -2.503 0.493 1.00 3.05 C ATOM 205 CD GLU A 14 9.205 -1.336 0.405 1.00 3.61 C ATOM 206 OE1 GLU A 14 9.014 -0.351 1.148 1.00 4.14 O ATOM 207 OE2 GLU A 14 10.151 -1.409 -0.407 1.00 3.89 O ATOM 0 H GLU A 14 6.119 -4.424 1.484 1.00 2.04 H new ATOM 0 HA GLU A 14 5.239 -3.315 -1.052 1.00 2.10 H new ATOM 0 HB2 GLU A 14 7.412 -2.220 -1.458 1.00 2.40 H new ATOM 0 HB3 GLU A 14 6.509 -1.440 -0.175 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.884 -2.599 1.519 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.768 -3.425 0.252 1.00 3.05 H new ATOM 214 N SER A 15 6.395 -5.926 -0.311 1.00 2.07 N ATOM 215 CA SER A 15 6.975 -7.213 -0.682 1.00 2.41 C ATOM 216 C SER A 15 6.264 -7.806 -1.898 1.00 1.74 C ATOM 217 O SER A 15 5.930 -7.086 -2.841 1.00 1.50 O ATOM 218 CB SER A 15 6.906 -8.178 0.505 1.00 3.26 C ATOM 219 OG SER A 15 7.776 -9.280 0.317 1.00 3.94 O ATOM 0 H SER A 15 5.691 -5.978 0.425 1.00 2.07 H new ATOM 0 HA SER A 15 8.020 -7.056 -0.951 1.00 2.41 H new ATOM 0 HB2 SER A 15 7.173 -7.652 1.421 1.00 3.26 H new ATOM 0 HB3 SER A 15 5.884 -8.535 0.629 1.00 3.26 H new ATOM 0 HG SER A 15 7.715 -9.880 1.089 1.00 3.94 H new ATOM 225 N ILE A 16 6.045 -9.119 -1.869 1.00 1.74 N ATOM 226 CA ILE A 16 5.383 -9.826 -2.963 1.00 1.55 C ATOM 227 C ILE A 16 4.159 -9.065 -3.455 1.00 1.46 C ATOM 228 O ILE A 16 4.074 -8.695 -4.627 1.00 1.88 O ATOM 229 CB ILE A 16 4.939 -11.236 -2.527 1.00 1.91 C ATOM 230 CG1 ILE A 16 6.086 -11.971 -1.833 1.00 2.50 C ATOM 231 CG2 ILE A 16 4.449 -12.030 -3.730 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.939 -12.040 -0.328 1.00 2.80 C ATOM 0 H ILE A 16 6.320 -9.720 -1.092 1.00 1.74 H new ATOM 0 HA ILE A 16 6.111 -9.904 -3.771 1.00 1.55 H new ATOM 0 HB ILE A 16 4.118 -11.136 -1.817 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.150 -12.984 -2.230 1.00 2.50 H new ATOM 0 HG13 ILE A 16 7.025 -11.473 -2.076 1.00 2.50 H new ATOM 0 HG21 ILE A 16 4.138 -13.024 -3.408 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.603 -11.515 -4.186 1.00 2.50 H new ATOM 0 HG23 ILE A 16 5.254 -12.120 -4.459 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.788 -12.575 0.096 1.00 2.80 H new ATOM 0 HD12 ILE A 16 5.905 -11.030 0.081 1.00 2.80 H new ATOM 0 HD13 ILE A 16 5.017 -12.564 -0.076 1.00 2.80 H new ATOM 244 N ALA A 17 3.217 -8.840 -2.548 1.00 1.37 N ATOM 245 CA ALA A 17 1.988 -8.122 -2.873 1.00 1.86 C ATOM 246 C ALA A 17 1.209 -8.817 -3.989 1.00 1.46 C ATOM 247 O ALA A 17 1.464 -8.586 -5.172 1.00 1.81 O ATOM 248 CB ALA A 17 2.304 -6.686 -3.264 1.00 2.89 C ATOM 0 H ALA A 17 3.280 -9.145 -1.577 1.00 1.37 H new ATOM 0 HA ALA A 17 1.359 -8.119 -1.982 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.379 -6.162 -3.504 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.801 -6.184 -2.434 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.959 -6.682 -4.135 1.00 2.89 H new ATOM 254 N ASP A 18 0.260 -9.666 -3.604 1.00 1.71 N ATOM 255 CA ASP A 18 -0.563 -10.391 -4.570 1.00 1.87 C ATOM 256 C ASP A 18 -1.716 -11.098 -3.869 1.00 1.91 C ATOM 257 O ASP A 18 -2.501 -11.810 -4.496 1.00 2.38 O ATOM 258 CB ASP A 18 0.281 -11.412 -5.334 1.00 2.38 C ATOM 259 CG ASP A 18 0.696 -12.581 -4.463 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.504 -12.372 -3.536 1.00 3.80 O ATOM 261 OD2 ASP A 18 0.212 -13.706 -4.709 1.00 3.72 O ATOM 0 H ASP A 18 0.041 -9.870 -2.629 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.970 -9.668 -5.277 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.285 -11.782 -6.189 1.00 2.38 H new ATOM 0 HB3 ASP A 18 1.171 -10.922 -5.729 1.00 2.38 H new ATOM 266 N ASN A 19 -1.806 -10.883 -2.565 1.00 1.61 N ATOM 267 CA ASN A 19 -2.843 -11.484 -1.743 1.00 1.80 C ATOM 268 C ASN A 19 -2.736 -10.977 -0.310 1.00 1.58 C ATOM 269 O ASN A 19 -3.290 -11.569 0.617 1.00 1.87 O ATOM 270 CB ASN A 19 -2.726 -13.007 -1.766 1.00 2.11 C ATOM 271 CG ASN A 19 -1.553 -13.533 -0.952 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.447 -12.798 -0.946 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -1.640 -14.600 -0.342 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.161 -10.286 -2.047 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.814 -11.201 -2.149 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.649 -13.441 -1.382 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.622 -13.341 -2.798 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -2.508 -15.135 -0.372 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.844 -14.948 0.193 1.00 2.02 H new ATOM 280 N ASN A 20 -2.023 -9.870 -0.145 1.00 1.29 N ATOM 281 CA ASN A 20 -1.821 -9.268 1.163 1.00 1.36 C ATOM 282 C ASN A 20 -1.909 -7.749 1.063 1.00 1.25 C ATOM 283 O ASN A 20 -2.604 -7.102 1.844 1.00 1.53 O ATOM 284 CB ASN A 20 -0.459 -9.679 1.724 1.00 1.61 C ATOM 285 CG ASN A 20 -0.008 -8.770 2.845 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.564 -7.631 2.476 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 -0.176 -9.085 4.022 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.572 -9.368 -0.910 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.602 -9.621 1.836 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -0.512 -10.705 2.089 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.282 -9.663 0.925 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.621 -9.973 4.254 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.130 -8.458 4.766 1.00 2.02 H new ATOM 294 N ASP A 21 -1.185 -7.188 0.101 1.00 1.13 N ATOM 295 CA ASP A 21 -1.190 -5.752 -0.127 1.00 1.25 C ATOM 296 C ASP A 21 -2.591 -5.312 -0.503 1.00 1.18 C ATOM 297 O ASP A 21 -3.003 -4.194 -0.216 1.00 1.35 O ATOM 298 CB ASP A 21 -0.212 -5.382 -1.240 1.00 1.55 C ATOM 299 CG ASP A 21 -0.759 -5.707 -2.615 1.00 2.32 C ATOM 300 OD1 ASP A 21 -0.801 -6.903 -2.971 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.141 -4.764 -3.340 1.00 2.98 O ATOM 0 H ASP A 21 -0.584 -7.712 -0.536 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.878 -5.245 0.786 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.014 -4.317 -1.183 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.726 -5.916 -1.089 1.00 1.55 H new ATOM 306 N ASP A 22 -3.318 -6.210 -1.155 1.00 1.15 N ATOM 307 CA ASP A 22 -4.685 -5.945 -1.558 1.00 1.37 C ATOM 308 C ASP A 22 -5.604 -6.073 -0.346 1.00 1.28 C ATOM 309 O ASP A 22 -6.826 -6.160 -0.472 1.00 1.60 O ATOM 310 CB ASP A 22 -5.079 -6.930 -2.665 1.00 1.75 C ATOM 311 CG ASP A 22 -6.558 -6.904 -2.997 1.00 2.48 C ATOM 312 OD1 ASP A 22 -6.983 -6.001 -3.747 1.00 3.05 O ATOM 313 OD2 ASP A 22 -7.293 -7.786 -2.504 1.00 2.91 O ATOM 0 H ASP A 22 -2.976 -7.135 -1.416 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.779 -4.932 -1.948 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.508 -6.701 -3.565 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.801 -7.939 -2.359 1.00 1.75 H new ATOM 318 N SER A 23 -4.998 -6.068 0.840 1.00 1.06 N ATOM 319 CA SER A 23 -5.740 -6.190 2.085 1.00 1.28 C ATOM 320 C SER A 23 -5.557 -4.947 2.947 1.00 1.19 C ATOM 321 O SER A 23 -6.517 -4.451 3.537 1.00 1.48 O ATOM 322 CB SER A 23 -5.295 -7.434 2.857 1.00 1.69 C ATOM 323 OG SER A 23 -6.186 -7.720 3.921 1.00 1.83 O ATOM 0 H SER A 23 -3.989 -5.980 0.961 1.00 1.06 H new ATOM 0 HA SER A 23 -6.797 -6.290 1.839 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.246 -8.287 2.181 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.290 -7.281 3.251 1.00 1.69 H new ATOM 0 HG SER A 23 -5.880 -8.520 4.398 1.00 1.83 H new ATOM 329 N TYR A 24 -4.323 -4.440 3.026 1.00 1.12 N ATOM 330 CA TYR A 24 -4.065 -3.244 3.829 1.00 1.37 C ATOM 331 C TYR A 24 -3.096 -2.281 3.151 1.00 1.32 C ATOM 332 O TYR A 24 -2.600 -1.347 3.782 1.00 1.59 O ATOM 333 CB TYR A 24 -3.537 -3.617 5.214 1.00 1.87 C ATOM 334 CG TYR A 24 -2.325 -4.519 5.203 1.00 1.89 C ATOM 335 CD1 TYR A 24 -1.048 -3.995 5.050 1.00 2.33 C ATOM 336 CD2 TYR A 24 -2.458 -5.892 5.363 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.063 -4.816 5.052 1.00 2.56 C ATOM 338 CE2 TYR A 24 -1.351 -6.718 5.369 1.00 2.53 C ATOM 339 CZ TYR A 24 -0.093 -6.176 5.214 1.00 2.61 C ATOM 340 OH TYR A 24 1.010 -6.996 5.221 1.00 3.15 O ATOM 0 H TYR A 24 -3.506 -4.829 2.556 1.00 1.12 H new ATOM 0 HA TYR A 24 -5.022 -2.733 3.933 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -3.288 -2.702 5.752 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -4.334 -4.108 5.772 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.922 -2.929 4.928 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -3.442 -6.320 5.485 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.049 -4.394 4.927 1.00 2.56 H new ATOM 0 HE2 TYR A 24 -1.470 -7.784 5.495 1.00 2.53 H new ATOM 0 HH TYR A 24 1.681 -6.648 4.597 1.00 3.15 H new ATOM 350 N PHE A 25 -2.830 -2.503 1.874 1.00 1.15 N ATOM 351 CA PHE A 25 -1.927 -1.635 1.123 1.00 1.31 C ATOM 352 C PHE A 25 -2.621 -1.051 -0.108 1.00 1.30 C ATOM 353 O PHE A 25 -2.225 -0.003 -0.617 1.00 1.54 O ATOM 354 CB PHE A 25 -0.670 -2.401 0.707 1.00 1.50 C ATOM 355 CG PHE A 25 0.341 -1.552 -0.009 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.119 -0.647 0.691 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.510 -1.659 -1.380 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.049 0.138 0.037 1.00 4.43 C ATOM 359 CE2 PHE A 25 1.440 -0.878 -2.040 1.00 4.06 C ATOM 360 CZ PHE A 25 2.211 0.023 -1.330 1.00 4.66 C ATOM 0 H PHE A 25 -3.223 -3.274 1.334 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.637 -0.810 1.774 1.00 1.31 H new ATOM 0 HB2 PHE A 25 -0.207 -2.832 1.594 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.957 -3.231 0.062 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.998 -0.553 1.760 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.092 -2.360 -1.939 1.00 3.02 H new ATOM 0 HE1 PHE A 25 2.649 0.842 0.595 1.00 4.43 H new ATOM 0 HE2 PHE A 25 1.564 -0.972 -3.109 1.00 4.06 H new ATOM 0 HZ PHE A 25 2.938 0.635 -1.843 1.00 4.66 H new ATOM 370 N GLN A 26 -3.659 -1.736 -0.580 1.00 1.20 N ATOM 371 CA GLN A 26 -4.408 -1.290 -1.748 1.00 1.44 C ATOM 372 C GLN A 26 -5.914 -1.335 -1.482 1.00 1.38 C ATOM 373 O GLN A 26 -6.700 -0.749 -2.225 1.00 1.69 O ATOM 374 CB GLN A 26 -4.064 -2.162 -2.958 1.00 1.78 C ATOM 375 CG GLN A 26 -4.641 -1.646 -4.268 1.00 2.32 C ATOM 376 CD GLN A 26 -4.051 -0.311 -4.680 1.00 2.63 C ATOM 377 OE1 GLN A 26 -3.049 -0.256 -5.393 1.00 2.84 O ATOM 378 NE2 GLN A 26 -4.673 0.774 -4.234 1.00 3.30 N ATOM 0 H GLN A 26 -4.000 -2.605 -0.169 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.128 -0.258 -1.959 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -2.980 -2.229 -3.050 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.432 -3.173 -2.782 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.458 -2.378 -5.055 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -5.722 -1.547 -4.170 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -5.501 0.682 -3.645 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.323 1.700 -4.480 1.00 3.30 H new ATOM 387 N ARG A 27 -6.308 -2.044 -0.423 1.00 1.20 N ATOM 388 CA ARG A 27 -7.710 -2.167 -0.057 1.00 1.45 C ATOM 389 C ARG A 27 -8.222 -0.899 0.629 1.00 1.35 C ATOM 390 O ARG A 27 -8.648 -0.936 1.783 1.00 1.64 O ATOM 391 CB ARG A 27 -7.892 -3.372 0.866 1.00 2.15 C ATOM 392 CG ARG A 27 -9.337 -3.794 1.027 1.00 3.08 C ATOM 393 CD ARG A 27 -9.468 -5.010 1.930 1.00 3.84 C ATOM 394 NE ARG A 27 -10.858 -5.436 2.074 1.00 4.47 N ATOM 395 CZ ARG A 27 -11.253 -6.407 2.891 1.00 5.31 C ATOM 396 NH1 ARG A 27 -10.367 -7.056 3.637 1.00 5.62 N ATOM 397 NH2 ARG A 27 -12.536 -6.731 2.965 1.00 6.11 N ATOM 0 H ARG A 27 -5.668 -2.542 0.196 1.00 1.20 H new ATOM 0 HA ARG A 27 -8.291 -2.309 -0.968 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -7.318 -4.211 0.473 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.479 -3.135 1.847 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -9.914 -2.968 1.443 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -9.762 -4.019 0.049 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -8.878 -5.830 1.522 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -9.056 -4.779 2.912 1.00 3.84 H new ATOM 0 HE ARG A 27 -11.566 -4.961 1.515 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -9.378 -6.810 3.585 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -10.675 -7.800 4.263 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -13.221 -6.235 2.395 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -12.838 -7.476 3.592 1.00 6.11 H new ATOM 411 N LYS A 28 -8.172 0.221 -0.087 1.00 1.90 N ATOM 412 CA LYS A 28 -8.639 1.497 0.452 1.00 2.55 C ATOM 413 C LYS A 28 -9.671 2.136 -0.477 1.00 3.14 C ATOM 414 O LYS A 28 -9.347 3.037 -1.249 1.00 3.92 O ATOM 415 CB LYS A 28 -7.468 2.461 0.663 1.00 3.38 C ATOM 416 CG LYS A 28 -6.531 2.056 1.788 1.00 3.76 C ATOM 417 CD LYS A 28 -5.516 1.025 1.325 1.00 3.80 C ATOM 418 CE LYS A 28 -4.622 0.578 2.468 1.00 4.73 C ATOM 419 NZ LYS A 28 -5.382 -0.168 3.508 1.00 5.48 N ATOM 0 H LYS A 28 -7.814 0.272 -1.041 1.00 1.90 H new ATOM 0 HA LYS A 28 -9.109 1.296 1.415 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -6.898 2.532 -0.263 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -7.862 3.455 0.872 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -6.010 2.937 2.164 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -7.111 1.650 2.617 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -6.035 0.162 0.908 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -4.905 1.446 0.526 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -3.824 -0.054 2.079 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -4.148 1.449 2.920 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -4.719 -0.571 4.200 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -6.036 0.480 3.992 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -5.923 -0.935 3.060 1.00 5.48 H new ATOM 433 N PRO A 29 -10.933 1.666 -0.421 1.00 3.31 N ATOM 434 CA PRO A 29 -12.014 2.196 -1.259 1.00 4.29 C ATOM 435 C PRO A 29 -12.416 3.615 -0.863 1.00 4.92 C ATOM 436 O PRO A 29 -13.234 4.245 -1.533 1.00 5.65 O ATOM 437 CB PRO A 29 -13.178 1.224 -1.018 1.00 4.65 C ATOM 438 CG PRO A 29 -12.581 0.048 -0.320 1.00 4.03 C ATOM 439 CD PRO A 29 -11.404 0.577 0.444 1.00 3.18 C ATOM 0 HA PRO A 29 -11.713 2.265 -2.304 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -13.956 1.687 -0.411 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -13.642 0.927 -1.959 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -13.304 -0.417 0.350 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -12.272 -0.715 -1.035 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.689 0.937 1.432 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -10.639 -0.185 0.591 1.00 3.18 H new ATOM 447 N LYS A 30 -11.838 4.111 0.228 1.00 4.89 N ATOM 448 CA LYS A 30 -12.140 5.455 0.711 1.00 5.64 C ATOM 449 C LYS A 30 -11.601 6.513 -0.247 1.00 6.03 C ATOM 450 O LYS A 30 -10.609 6.289 -0.939 1.00 5.94 O ATOM 451 CB LYS A 30 -11.549 5.667 2.107 1.00 5.67 C ATOM 452 CG LYS A 30 -12.072 4.692 3.153 1.00 5.27 C ATOM 453 CD LYS A 30 -13.574 4.827 3.353 1.00 5.97 C ATOM 454 CE LYS A 30 -13.945 6.185 3.929 1.00 6.30 C ATOM 455 NZ LYS A 30 -15.415 6.327 4.109 1.00 6.82 N ATOM 0 H LYS A 30 -11.158 3.603 0.794 1.00 4.89 H new ATOM 0 HA LYS A 30 -13.224 5.557 0.765 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -10.464 5.575 2.049 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -11.766 6.684 2.432 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -11.836 3.672 2.849 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -11.562 4.868 4.100 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -14.082 4.685 2.399 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -13.924 4.040 4.021 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -13.447 6.321 4.889 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -13.582 6.972 3.267 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -15.627 7.266 4.503 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -15.889 6.223 3.189 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -15.758 5.592 4.760 1.00 6.82 H new ATOM 469 N LEU A 31 -12.261 7.669 -0.279 1.00 6.79 N ATOM 470 CA LEU A 31 -11.843 8.764 -1.147 1.00 7.55 C ATOM 471 C LEU A 31 -11.193 9.881 -0.340 1.00 7.97 C ATOM 472 O LEU A 31 -11.733 10.319 0.677 1.00 8.16 O ATOM 473 CB LEU A 31 -13.038 9.317 -1.931 1.00 8.52 C ATOM 474 CG LEU A 31 -13.587 8.396 -3.024 1.00 8.67 C ATOM 475 CD1 LEU A 31 -14.341 7.224 -2.412 1.00 9.40 C ATOM 476 CD2 LEU A 31 -14.488 9.175 -3.971 1.00 9.08 C ATOM 0 H LEU A 31 -13.086 7.870 0.286 1.00 6.79 H new ATOM 0 HA LEU A 31 -11.109 8.370 -1.850 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -13.841 9.538 -1.228 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -12.745 10.262 -2.389 1.00 8.52 H new ATOM 0 HG LEU A 31 -12.746 8.000 -3.593 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -14.723 6.582 -3.206 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -13.668 6.651 -1.775 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -15.174 7.598 -1.816 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -14.870 8.506 -4.742 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -15.322 9.599 -3.413 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -13.918 9.978 -4.438 1.00 9.08 H new ATOM 488 N THR A 32 -10.027 10.334 -0.802 1.00 8.36 N ATOM 489 CA THR A 32 -9.286 11.402 -0.133 1.00 9.01 C ATOM 490 C THR A 32 -9.135 11.125 1.361 1.00 9.03 C ATOM 491 O THR A 32 -9.311 9.994 1.815 1.00 9.14 O ATOM 492 CB THR A 32 -9.962 12.774 -0.330 1.00 9.92 C ATOM 493 OG1 THR A 32 -11.262 12.780 0.271 1.00 10.12 O ATOM 494 CG2 THR A 32 -10.084 13.109 -1.811 1.00 10.36 C ATOM 0 H THR A 32 -9.574 9.975 -1.642 1.00 8.36 H new ATOM 0 HA THR A 32 -8.298 11.428 -0.592 1.00 9.01 H new ATOM 0 HB THR A 32 -9.339 13.528 0.151 1.00 9.92 H new ATOM 0 HG1 THR A 32 -11.375 11.973 0.815 1.00 10.12 H new ATOM 0 HG21 THR A 32 -10.564 14.081 -1.926 1.00 10.36 H new ATOM 0 HG22 THR A 32 -9.091 13.139 -2.260 1.00 10.36 H new ATOM 0 HG23 THR A 32 -10.684 12.347 -2.308 1.00 10.36 H new ATOM 502 N GLU A 33 -8.798 12.163 2.120 1.00 9.18 N ATOM 503 CA GLU A 33 -8.620 12.028 3.561 1.00 9.47 C ATOM 504 C GLU A 33 -9.938 12.247 4.297 1.00 9.55 C ATOM 505 O GLU A 33 -10.434 13.370 4.381 1.00 10.12 O ATOM 506 CB GLU A 33 -7.569 13.022 4.061 1.00 9.81 C ATOM 507 CG GLU A 33 -6.222 12.877 3.374 1.00 10.12 C ATOM 508 CD GLU A 33 -5.620 11.498 3.557 1.00 10.74 C ATOM 509 OE1 GLU A 33 -4.974 11.266 4.601 1.00 10.99 O ATOM 510 OE2 GLU A 33 -5.792 10.651 2.655 1.00 11.13 O ATOM 0 H GLU A 33 -8.643 13.105 1.762 1.00 9.18 H new ATOM 0 HA GLU A 33 -8.277 11.014 3.766 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -7.938 14.036 3.909 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -7.436 12.889 5.135 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -6.337 13.081 2.309 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -5.534 13.625 3.769 1.00 10.12 H new ATOM 517 N ALA A 34 -10.500 11.164 4.824 1.00 9.20 N ATOM 518 CA ALA A 34 -11.762 11.233 5.552 1.00 9.51 C ATOM 519 C ALA A 34 -11.541 11.204 7.069 1.00 9.93 C ATOM 520 O ALA A 34 -12.064 12.058 7.785 1.00 10.05 O ATOM 521 CB ALA A 34 -12.691 10.106 5.121 1.00 9.41 C ATOM 0 H ALA A 34 -10.101 10.227 4.760 1.00 9.20 H new ATOM 0 HA ALA A 34 -12.233 12.185 5.307 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -13.627 10.174 5.675 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -12.894 10.190 4.053 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -12.217 9.146 5.326 1.00 9.41 H new ATOM 527 N PRO A 35 -10.765 10.226 7.590 1.00 10.42 N ATOM 528 CA PRO A 35 -10.504 10.122 9.028 1.00 11.08 C ATOM 529 C PRO A 35 -9.514 11.177 9.517 1.00 11.60 C ATOM 530 O PRO A 35 -8.294 10.906 9.480 1.00 11.73 O ATOM 531 CB PRO A 35 -9.913 8.721 9.178 1.00 11.62 C ATOM 532 CG PRO A 35 -9.254 8.451 7.873 1.00 11.43 C ATOM 533 CD PRO A 35 -10.087 9.152 6.832 1.00 10.62 C ATOM 534 OXT PRO A 35 -9.967 12.264 9.931 1.00 12.05 O ATOM 0 HA PRO A 35 -11.405 10.285 9.620 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -9.198 8.678 10.000 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -10.688 7.984 9.391 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -8.230 8.824 7.869 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -9.204 7.380 7.676 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -9.469 9.557 6.030 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -10.804 8.474 6.370 1.00 10.62 H new TER 542 PRO A 35