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 26 GLN : amide:sc= -1.42! C(o=-1.4!,f=-3.6!) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -170:sc= -0.019 (180deg=-0.199) USER MOD Set 2.1: A 15 SER OG : rot 121:sc= -0.334 USER MOD Set 2.2: A 20 ASN :FLIP amide:sc= -1.4 F(o=-3.8!,f=-1.7) USER MOD Single : A 1 GLU N :NH3+ -160:sc= -0.841 (180deg=-1.84!) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 3 LYS NZ :NH3+ 141:sc= -2! (180deg=-4.05!) USER MOD Single : A 4 HIS : no HD1:sc= -0.0015 X(o=-0.0015,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -43:sc= 0.726 USER MOD Single : A 10 SER OG : rot -9:sc= 0.757 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.518 F(o=-5.5!,f=-0.52) USER MOD Single : A 23 SER OG : rot -35:sc= 0.848 USER MOD Single : A 24 TYR OH : rot 54:sc= -0.831 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 22:sc= 0.227 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 6.155 12.786 18.197 1.00 15.27 N ATOM 2 CA GLU A 1 7.301 13.349 18.957 1.00 14.98 C ATOM 3 C GLU A 1 8.624 12.820 18.414 1.00 13.99 C ATOM 4 O GLU A 1 9.473 13.589 17.963 1.00 13.83 O ATOM 5 CB GLU A 1 7.175 13.001 20.444 1.00 15.53 C ATOM 6 CG GLU A 1 6.041 13.728 21.151 1.00 16.05 C ATOM 7 CD GLU A 1 4.671 13.285 20.675 1.00 16.72 C ATOM 8 OE1 GLU A 1 4.223 12.194 21.086 1.00 16.78 O ATOM 9 OE2 GLU A 1 4.044 14.032 19.894 1.00 17.28 O ATOM 0 H1 GLU A 1 5.318 13.387 18.336 1.00 15.27 H new ATOM 0 H2 GLU A 1 6.393 12.752 17.185 1.00 15.27 H new ATOM 0 H3 GLU A 1 5.951 11.825 18.538 1.00 15.27 H new ATOM 0 HA GLU A 1 7.285 14.433 18.840 1.00 14.98 H new ATOM 0 HB2 GLU A 1 7.023 11.926 20.544 1.00 15.53 H new ATOM 0 HB3 GLU A 1 8.114 13.239 20.944 1.00 15.53 H new ATOM 0 HG2 GLU A 1 6.120 13.558 22.225 1.00 16.05 H new ATOM 0 HG3 GLU A 1 6.147 14.801 20.990 1.00 16.05 H new ATOM 18 N HIS A 2 8.790 11.502 18.459 1.00 13.48 N ATOM 19 CA HIS A 2 10.007 10.865 17.970 1.00 12.64 C ATOM 20 C HIS A 2 9.671 9.691 17.056 1.00 11.78 C ATOM 21 O HIS A 2 9.021 8.734 17.475 1.00 11.80 O ATOM 22 CB HIS A 2 10.866 10.384 19.140 1.00 12.91 C ATOM 23 CG HIS A 2 11.369 11.493 20.007 1.00 13.37 C ATOM 24 ND1 HIS A 2 10.642 12.019 21.055 1.00 13.89 N ATOM 25 CD2 HIS A 2 12.536 12.180 19.979 1.00 13.58 C ATOM 26 CE1 HIS A 2 11.339 12.982 21.632 1.00 14.38 C ATOM 27 NE2 HIS A 2 12.492 13.098 20.999 1.00 14.21 N ATOM 0 H HIS A 2 8.095 10.854 18.830 1.00 13.48 H new ATOM 0 HA HIS A 2 10.569 11.603 17.398 1.00 12.64 H new ATOM 0 HB2 HIS A 2 10.282 9.694 19.749 1.00 12.91 H new ATOM 0 HB3 HIS A 2 11.716 9.824 18.750 1.00 12.91 H new ATOM 0 HD2 HIS A 2 13.349 12.033 19.284 1.00 13.58 H new ATOM 0 HE1 HIS A 2 11.020 13.574 22.477 1.00 14.38 H new ATOM 0 HE2 HIS A 2 13.231 13.762 21.230 1.00 14.21 H new ATOM 36 N LYS A 3 10.115 9.773 15.806 1.00 11.20 N ATOM 37 CA LYS A 3 9.859 8.717 14.835 1.00 10.50 C ATOM 38 C LYS A 3 11.142 8.312 14.119 1.00 9.62 C ATOM 39 O LYS A 3 12.166 8.986 14.234 1.00 9.65 O ATOM 40 CB LYS A 3 8.812 9.177 13.816 1.00 10.77 C ATOM 41 CG LYS A 3 7.472 9.542 14.438 1.00 11.31 C ATOM 42 CD LYS A 3 6.822 8.355 15.138 1.00 11.73 C ATOM 43 CE LYS A 3 6.181 7.392 14.148 1.00 12.03 C ATOM 44 NZ LYS A 3 7.192 6.644 13.351 1.00 12.33 N ATOM 0 H LYS A 3 10.653 10.559 15.442 1.00 11.20 H new ATOM 0 HA LYS A 3 9.477 7.848 15.371 1.00 10.50 H new ATOM 0 HB2 LYS A 3 9.199 10.041 13.275 1.00 10.77 H new ATOM 0 HB3 LYS A 3 8.659 8.385 13.083 1.00 10.77 H new ATOM 0 HG2 LYS A 3 7.614 10.351 15.154 1.00 11.31 H new ATOM 0 HG3 LYS A 3 6.803 9.916 13.663 1.00 11.31 H new ATOM 0 HD2 LYS A 3 7.572 7.825 15.726 1.00 11.73 H new ATOM 0 HD3 LYS A 3 6.066 8.715 15.836 1.00 11.73 H new ATOM 0 HE2 LYS A 3 5.552 6.685 14.688 1.00 12.03 H new ATOM 0 HE3 LYS A 3 5.529 7.948 13.474 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 6.876 5.661 13.225 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 7.303 7.094 12.420 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 8.104 6.653 13.851 1.00 12.33 H new ATOM 58 N HIS A 4 11.079 7.208 13.382 1.00 9.05 N ATOM 59 CA HIS A 4 12.236 6.708 12.649 1.00 8.40 C ATOM 60 C HIS A 4 12.201 7.170 11.195 1.00 7.61 C ATOM 61 O HIS A 4 13.236 7.246 10.532 1.00 7.52 O ATOM 62 CB HIS A 4 12.280 5.181 12.712 1.00 8.77 C ATOM 63 CG HIS A 4 12.272 4.641 14.108 1.00 9.39 C ATOM 64 ND1 HIS A 4 13.419 4.280 14.784 1.00 10.04 N ATOM 65 CD2 HIS A 4 11.246 4.400 14.959 1.00 9.70 C ATOM 66 CE1 HIS A 4 13.098 3.842 15.989 1.00 10.69 C ATOM 67 NE2 HIS A 4 11.786 3.905 16.118 1.00 10.51 N ATOM 0 H HIS A 4 10.237 6.642 13.277 1.00 9.05 H new ATOM 0 HA HIS A 4 13.135 7.111 13.116 1.00 8.40 H new ATOM 0 HB2 HIS A 4 11.424 4.778 12.170 1.00 8.77 H new ATOM 0 HB3 HIS A 4 13.176 4.830 12.200 1.00 8.77 H new ATOM 0 HD2 HIS A 4 10.197 4.567 14.761 1.00 9.70 H new ATOM 0 HE1 HIS A 4 13.791 3.492 16.740 1.00 10.69 H new ATOM 0 HE2 HIS A 4 11.259 3.630 16.947 1.00 10.51 H new ATOM 76 N SER A 5 11.003 7.479 10.708 1.00 7.34 N ATOM 77 CA SER A 5 10.828 7.936 9.334 1.00 6.91 C ATOM 78 C SER A 5 9.448 8.560 9.146 1.00 6.12 C ATOM 79 O SER A 5 9.323 9.775 8.992 1.00 6.42 O ATOM 80 CB SER A 5 11.015 6.772 8.359 1.00 7.32 C ATOM 81 OG SER A 5 10.861 7.199 7.016 1.00 7.44 O ATOM 0 H SER A 5 10.138 7.421 11.246 1.00 7.34 H new ATOM 0 HA SER A 5 11.583 8.695 9.127 1.00 6.91 H new ATOM 0 HB2 SER A 5 12.005 6.337 8.494 1.00 7.32 H new ATOM 0 HB3 SER A 5 10.290 5.989 8.580 1.00 7.32 H new ATOM 0 HG SER A 5 10.987 6.436 6.414 1.00 7.44 H new ATOM 87 N ASP A 6 8.417 7.717 9.162 1.00 5.43 N ATOM 88 CA ASP A 6 7.040 8.177 8.998 1.00 5.01 C ATOM 89 C ASP A 6 6.870 8.958 7.700 1.00 4.26 C ATOM 90 O ASP A 6 7.133 10.160 7.647 1.00 4.66 O ATOM 91 CB ASP A 6 6.618 9.043 10.186 1.00 5.54 C ATOM 92 CG ASP A 6 5.197 9.555 10.054 1.00 5.91 C ATOM 93 OD1 ASP A 6 4.265 8.832 10.464 1.00 6.08 O ATOM 94 OD2 ASP A 6 5.017 10.680 9.543 1.00 6.35 O ATOM 0 H ASP A 6 8.510 6.709 9.287 1.00 5.43 H new ATOM 0 HA ASP A 6 6.400 7.296 8.955 1.00 5.01 H new ATOM 0 HB2 ASP A 6 6.708 8.463 11.105 1.00 5.54 H new ATOM 0 HB3 ASP A 6 7.299 9.889 10.275 1.00 5.54 H new ATOM 99 N GLU A 7 6.426 8.268 6.655 1.00 3.45 N ATOM 100 CA GLU A 7 6.219 8.899 5.355 1.00 3.22 C ATOM 101 C GLU A 7 4.904 8.433 4.743 1.00 2.97 C ATOM 102 O GLU A 7 3.887 9.119 4.833 1.00 3.71 O ATOM 103 CB GLU A 7 7.382 8.578 4.414 1.00 3.63 C ATOM 104 CG GLU A 7 8.733 9.038 4.939 1.00 4.33 C ATOM 105 CD GLU A 7 9.874 8.673 4.008 1.00 5.14 C ATOM 106 OE1 GLU A 7 10.163 9.463 3.084 1.00 5.53 O ATOM 107 OE2 GLU A 7 10.479 7.599 4.206 1.00 5.70 O ATOM 0 H GLU A 7 6.203 7.273 6.682 1.00 3.45 H new ATOM 0 HA GLU A 7 6.175 9.979 5.499 1.00 3.22 H new ATOM 0 HB2 GLU A 7 7.415 7.502 4.244 1.00 3.63 H new ATOM 0 HB3 GLU A 7 7.197 9.048 3.448 1.00 3.63 H new ATOM 0 HG2 GLU A 7 8.715 10.119 5.080 1.00 4.33 H new ATOM 0 HG3 GLU A 7 8.910 8.592 5.917 1.00 4.33 H new ATOM 114 N SER A 8 4.934 7.260 4.123 1.00 2.36 N ATOM 115 CA SER A 8 3.744 6.689 3.509 1.00 2.62 C ATOM 116 C SER A 8 3.143 5.631 4.424 1.00 2.63 C ATOM 117 O SER A 8 2.150 4.990 4.080 1.00 3.28 O ATOM 118 CB SER A 8 4.084 6.076 2.150 1.00 2.95 C ATOM 119 OG SER A 8 4.621 7.050 1.270 1.00 3.33 O ATOM 0 H SER A 8 5.772 6.685 4.032 1.00 2.36 H new ATOM 0 HA SER A 8 3.015 7.485 3.357 1.00 2.62 H new ATOM 0 HB2 SER A 8 4.801 5.266 2.282 1.00 2.95 H new ATOM 0 HB3 SER A 8 3.187 5.639 1.710 1.00 2.95 H new ATOM 0 HG SER A 8 4.832 6.632 0.409 1.00 3.33 H new ATOM 125 N THR A 9 3.768 5.463 5.592 1.00 2.59 N ATOM 126 CA THR A 9 3.340 4.492 6.602 1.00 3.39 C ATOM 127 C THR A 9 2.978 3.141 5.983 1.00 3.10 C ATOM 128 O THR A 9 2.255 2.347 6.585 1.00 3.89 O ATOM 129 CB THR A 9 2.150 5.012 7.442 1.00 4.51 C ATOM 130 OG1 THR A 9 1.937 4.150 8.565 1.00 5.10 O ATOM 131 CG2 THR A 9 0.869 5.093 6.620 1.00 5.26 C ATOM 0 H THR A 9 4.591 6.000 5.865 1.00 2.59 H new ATOM 0 HA THR A 9 4.196 4.353 7.263 1.00 3.39 H new ATOM 0 HB THR A 9 2.400 6.018 7.781 1.00 4.51 H new ATOM 0 HG1 THR A 9 2.003 3.216 8.277 1.00 5.10 H new ATOM 0 HG21 THR A 9 0.057 5.463 7.247 1.00 5.26 H new ATOM 0 HG22 THR A 9 1.018 5.772 5.781 1.00 5.26 H new ATOM 0 HG23 THR A 9 0.615 4.102 6.244 1.00 5.26 H new ATOM 139 N SER A 10 3.503 2.879 4.788 1.00 2.28 N ATOM 140 CA SER A 10 3.237 1.628 4.086 1.00 2.28 C ATOM 141 C SER A 10 4.244 1.412 2.962 1.00 1.71 C ATOM 142 O SER A 10 4.426 0.290 2.488 1.00 2.23 O ATOM 143 CB SER A 10 1.818 1.628 3.511 1.00 2.92 C ATOM 144 OG SER A 10 0.845 1.669 4.541 1.00 3.45 O ATOM 0 H SER A 10 4.117 3.520 4.285 1.00 2.28 H new ATOM 0 HA SER A 10 3.332 0.814 4.804 1.00 2.28 H new ATOM 0 HB2 SER A 10 1.690 2.487 2.853 1.00 2.92 H new ATOM 0 HB3 SER A 10 1.670 0.736 2.903 1.00 2.92 H new ATOM 0 HG SER A 10 1.281 1.537 5.409 1.00 3.45 H new ATOM 150 N GLU A 11 4.889 2.497 2.536 1.00 1.42 N ATOM 151 CA GLU A 11 5.881 2.439 1.464 1.00 2.28 C ATOM 152 C GLU A 11 5.254 1.956 0.159 1.00 2.62 C ATOM 153 O GLU A 11 5.961 1.634 -0.795 1.00 3.53 O ATOM 154 CB GLU A 11 7.048 1.526 1.854 1.00 3.16 C ATOM 155 CG GLU A 11 7.901 2.073 2.987 1.00 4.08 C ATOM 156 CD GLU A 11 7.138 2.190 4.292 1.00 4.88 C ATOM 157 OE1 GLU A 11 7.009 1.168 5.000 1.00 5.55 O ATOM 158 OE2 GLU A 11 6.669 3.305 4.607 1.00 5.13 O ATOM 0 H GLU A 11 4.741 3.431 2.919 1.00 1.42 H new ATOM 0 HA GLU A 11 6.260 3.449 1.310 1.00 2.28 H new ATOM 0 HB2 GLU A 11 6.654 0.552 2.145 1.00 3.16 H new ATOM 0 HB3 GLU A 11 7.680 1.366 0.980 1.00 3.16 H new ATOM 0 HG2 GLU A 11 8.764 1.423 3.133 1.00 4.08 H new ATOM 0 HG3 GLU A 11 8.285 3.054 2.706 1.00 4.08 H new HETATM 165 N SEP A 12 3.922 1.906 0.131 1.00 2.45 N HETATM 166 CA SEP A 12 3.182 1.469 -1.054 1.00 3.26 C HETATM 167 CB SEP A 12 3.539 2.346 -2.256 1.00 4.22 C HETATM 168 OG SEP A 12 2.824 1.944 -3.413 1.00 4.96 O HETATM 169 C SEP A 12 3.453 0.001 -1.380 1.00 3.29 C HETATM 170 O SEP A 12 2.868 -0.550 -2.313 1.00 4.19 O HETATM 171 P SEP A 12 2.914 3.114 -4.515 1.00 5.87 P HETATM 172 O1P SEP A 12 2.435 4.499 -3.845 1.00 6.41 O HETATM 173 O2P SEP A 12 4.461 3.374 -4.880 1.00 6.24 O HETATM 174 O3P SEP A 12 2.269 2.589 -5.893 1.00 6.47 O HETATM 0 HB3 SEP A 12 3.313 3.388 -2.029 1.00 4.22 H new HETATM 0 HB2 SEP A 12 4.610 2.286 -2.448 1.00 4.22 H new HETATM 0 HA SEP A 12 2.119 1.572 -0.834 1.00 3.26 H new ATOM 179 N PHE A 13 4.331 -0.628 -0.599 1.00 2.48 N ATOM 180 CA PHE A 13 4.688 -2.030 -0.800 1.00 2.60 C ATOM 181 C PHE A 13 5.792 -2.444 0.168 1.00 2.06 C ATOM 182 O PHE A 13 6.699 -1.662 0.458 1.00 2.38 O ATOM 183 CB PHE A 13 5.149 -2.279 -2.241 1.00 3.45 C ATOM 184 CG PHE A 13 6.361 -1.482 -2.640 1.00 4.04 C ATOM 185 CD1 PHE A 13 6.225 -0.206 -3.165 1.00 4.44 C ATOM 186 CD2 PHE A 13 7.635 -2.008 -2.489 1.00 4.66 C ATOM 187 CE1 PHE A 13 7.336 0.530 -3.529 1.00 5.33 C ATOM 188 CE2 PHE A 13 8.749 -1.277 -2.854 1.00 5.49 C ATOM 189 CZ PHE A 13 8.601 -0.014 -3.383 1.00 5.79 C ATOM 0 H PHE A 13 4.811 -0.184 0.184 1.00 2.48 H new ATOM 0 HA PHE A 13 3.798 -2.630 -0.609 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.367 -3.340 -2.364 1.00 3.45 H new ATOM 0 HB3 PHE A 13 4.330 -2.041 -2.920 1.00 3.45 H new ATOM 0 HD1 PHE A 13 5.239 0.217 -3.291 1.00 4.44 H new ATOM 0 HD2 PHE A 13 7.758 -3.001 -2.081 1.00 4.66 H new ATOM 0 HE1 PHE A 13 7.218 1.527 -3.926 1.00 5.33 H new ATOM 0 HE2 PHE A 13 9.736 -1.696 -2.725 1.00 5.49 H new ATOM 0 HZ PHE A 13 9.471 0.551 -3.684 1.00 5.79 H new ATOM 199 N GLU A 14 5.709 -3.675 0.665 1.00 2.04 N ATOM 200 CA GLU A 14 6.698 -4.196 1.596 1.00 2.10 C ATOM 201 C GLU A 14 6.415 -5.662 1.915 1.00 2.18 C ATOM 202 O GLU A 14 7.258 -6.360 2.482 1.00 2.76 O ATOM 203 CB GLU A 14 6.700 -3.367 2.884 1.00 2.40 C ATOM 204 CG GLU A 14 7.723 -3.833 3.903 1.00 3.05 C ATOM 205 CD GLU A 14 7.729 -2.981 5.157 1.00 3.61 C ATOM 206 OE1 GLU A 14 8.445 -1.959 5.176 1.00 3.89 O ATOM 207 OE2 GLU A 14 7.017 -3.337 6.119 1.00 4.14 O ATOM 0 H GLU A 14 4.962 -4.331 0.435 1.00 2.04 H new ATOM 0 HA GLU A 14 7.681 -4.127 1.130 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.896 -2.324 2.635 1.00 2.40 H new ATOM 0 HB3 GLU A 14 5.708 -3.406 3.333 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.515 -4.868 4.173 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.715 -3.814 3.451 1.00 3.05 H new ATOM 214 N SER A 15 5.228 -6.125 1.538 1.00 2.07 N ATOM 215 CA SER A 15 4.829 -7.507 1.791 1.00 2.41 C ATOM 216 C SER A 15 4.909 -8.343 0.515 1.00 1.74 C ATOM 217 O SER A 15 5.524 -7.935 -0.470 1.00 1.50 O ATOM 218 CB SER A 15 3.409 -7.546 2.361 1.00 3.26 C ATOM 219 OG SER A 15 3.095 -8.829 2.870 1.00 3.94 O ATOM 0 H SER A 15 4.525 -5.565 1.056 1.00 2.07 H new ATOM 0 HA SER A 15 5.518 -7.935 2.519 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.312 -6.804 3.154 1.00 3.26 H new ATOM 0 HB3 SER A 15 2.695 -7.276 1.583 1.00 3.26 H new ATOM 0 HG SER A 15 2.870 -8.758 3.821 1.00 3.94 H new ATOM 225 N ILE A 16 4.280 -9.515 0.543 1.00 1.74 N ATOM 226 CA ILE A 16 4.279 -10.419 -0.602 1.00 1.55 C ATOM 227 C ILE A 16 3.574 -9.797 -1.806 1.00 1.46 C ATOM 228 O ILE A 16 4.003 -9.974 -2.946 1.00 1.88 O ATOM 229 CB ILE A 16 3.590 -11.754 -0.254 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.231 -12.382 0.987 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.662 -12.713 -1.433 1.00 2.50 C ATOM 232 CD1 ILE A 16 3.454 -13.557 1.541 1.00 2.80 C ATOM 0 H ILE A 16 3.762 -9.861 1.351 1.00 1.74 H new ATOM 0 HA ILE A 16 5.322 -10.604 -0.858 1.00 1.55 H new ATOM 0 HB ILE A 16 2.541 -11.553 -0.035 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.240 -12.709 0.738 1.00 2.50 H new ATOM 0 HG13 ILE A 16 4.325 -11.621 1.762 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.171 -13.650 -1.170 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.161 -12.270 -2.294 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.706 -12.907 -1.681 1.00 2.50 H new ATOM 0 HD11 ILE A 16 3.967 -13.951 2.418 1.00 2.80 H new ATOM 0 HD12 ILE A 16 2.452 -13.231 1.822 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.383 -14.336 0.782 1.00 2.80 H new ATOM 244 N ALA A 17 2.486 -9.077 -1.539 1.00 1.37 N ATOM 245 CA ALA A 17 1.705 -8.428 -2.591 1.00 1.86 C ATOM 246 C ALA A 17 1.089 -9.456 -3.535 1.00 1.46 C ATOM 247 O ALA A 17 1.420 -10.639 -3.479 1.00 1.81 O ATOM 248 CB ALA A 17 2.555 -7.433 -3.364 1.00 2.89 C ATOM 0 H ALA A 17 2.123 -8.928 -0.597 1.00 1.37 H new ATOM 0 HA ALA A 17 0.893 -7.883 -2.111 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.951 -6.964 -4.141 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.929 -6.668 -2.684 1.00 2.89 H new ATOM 0 HB3 ALA A 17 3.396 -7.952 -3.823 1.00 2.89 H new ATOM 254 N ASP A 18 0.191 -8.989 -4.402 1.00 1.71 N ATOM 255 CA ASP A 18 -0.492 -9.864 -5.353 1.00 1.87 C ATOM 256 C ASP A 18 -1.362 -10.871 -4.607 1.00 1.91 C ATOM 257 O ASP A 18 -1.921 -11.793 -5.201 1.00 2.38 O ATOM 258 CB ASP A 18 0.517 -10.591 -6.246 1.00 2.38 C ATOM 259 CG ASP A 18 1.413 -9.633 -7.006 1.00 3.21 C ATOM 260 OD1 ASP A 18 0.992 -9.150 -8.078 1.00 3.72 O ATOM 261 OD2 ASP A 18 2.535 -9.361 -6.527 1.00 3.80 O ATOM 0 H ASP A 18 -0.080 -8.008 -4.465 1.00 1.71 H new ATOM 0 HA ASP A 18 -1.129 -9.250 -5.990 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.132 -11.250 -5.633 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.018 -11.223 -6.955 1.00 2.38 H new ATOM 266 N ASN A 19 -1.468 -10.668 -3.298 1.00 1.61 N ATOM 267 CA ASN A 19 -2.256 -11.524 -2.429 1.00 1.80 C ATOM 268 C ASN A 19 -2.264 -10.959 -1.013 1.00 1.58 C ATOM 269 O ASN A 19 -3.013 -11.418 -0.149 1.00 1.87 O ATOM 270 CB ASN A 19 -1.695 -12.947 -2.425 1.00 2.11 C ATOM 271 CG ASN A 19 -0.443 -13.100 -1.574 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.361 -12.047 -1.493 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -0.202 -14.160 -0.999 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.006 -9.900 -2.811 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.278 -11.558 -2.806 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.461 -13.631 -2.058 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.468 -13.243 -3.449 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.846 -14.946 -1.087 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.642 -14.253 -0.434 1.00 2.02 H new ATOM 280 N ASN A 20 -1.416 -9.958 -0.787 1.00 1.29 N ATOM 281 CA ASN A 20 -1.309 -9.315 0.518 1.00 1.36 C ATOM 282 C ASN A 20 -1.583 -7.818 0.407 1.00 1.25 C ATOM 283 O ASN A 20 -2.439 -7.279 1.106 1.00 1.53 O ATOM 284 CB ASN A 20 0.087 -9.541 1.107 1.00 1.61 C ATOM 285 CG ASN A 20 0.109 -9.410 2.619 1.00 1.93 C ATOM 286 OD1 ASN A 20 -0.670 -8.474 3.143 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.826 -10.139 3.304 1.00 2.02 N flip ATOM 0 H ASN A 20 -0.791 -9.574 -1.495 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.054 -9.760 1.178 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.440 -10.534 0.827 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.782 -8.822 0.673 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.409 -10.846 2.857 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.837 -10.036 4.319 1.00 2.02 H new ATOM 294 N ASP A 21 -0.844 -7.155 -0.480 1.00 1.13 N ATOM 295 CA ASP A 21 -0.995 -5.718 -0.688 1.00 1.25 C ATOM 296 C ASP A 21 -2.416 -5.362 -1.111 1.00 1.18 C ATOM 297 O ASP A 21 -2.877 -4.241 -0.890 1.00 1.35 O ATOM 298 CB ASP A 21 0.002 -5.229 -1.740 1.00 1.55 C ATOM 299 CG ASP A 21 1.404 -5.086 -1.183 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.938 -6.084 -0.655 1.00 2.65 O ATOM 301 OD2 ASP A 21 1.974 -3.977 -1.281 1.00 2.98 O ATOM 0 H ASP A 21 -0.133 -7.592 -1.067 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.791 -5.221 0.260 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.016 -5.928 -2.577 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.330 -4.268 -2.133 1.00 1.55 H new ATOM 306 N ASP A 22 -3.108 -6.318 -1.720 1.00 1.15 N ATOM 307 CA ASP A 22 -4.475 -6.100 -2.174 1.00 1.37 C ATOM 308 C ASP A 22 -5.440 -5.979 -0.996 1.00 1.28 C ATOM 309 O ASP A 22 -6.627 -5.711 -1.181 1.00 1.60 O ATOM 310 CB ASP A 22 -4.910 -7.240 -3.093 1.00 1.75 C ATOM 311 CG ASP A 22 -4.428 -7.053 -4.518 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.881 -6.095 -5.177 1.00 3.05 O ATOM 313 OD2 ASP A 22 -3.594 -7.864 -4.975 1.00 2.91 O ATOM 0 H ASP A 22 -2.744 -7.252 -1.911 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.500 -5.161 -2.727 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.526 -8.183 -2.704 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.998 -7.312 -3.087 1.00 1.75 H new ATOM 318 N SER A 23 -4.924 -6.177 0.214 1.00 1.06 N ATOM 319 CA SER A 23 -5.745 -6.088 1.418 1.00 1.28 C ATOM 320 C SER A 23 -4.958 -5.503 2.591 1.00 1.19 C ATOM 321 O SER A 23 -5.476 -5.393 3.701 1.00 1.48 O ATOM 322 CB SER A 23 -6.276 -7.470 1.792 1.00 1.69 C ATOM 323 OG SER A 23 -7.092 -7.409 2.950 1.00 1.83 O ATOM 0 H SER A 23 -3.944 -6.400 0.387 1.00 1.06 H new ATOM 0 HA SER A 23 -6.580 -5.420 1.203 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.850 -7.879 0.961 1.00 1.69 H new ATOM 0 HB3 SER A 23 -5.441 -8.148 1.967 1.00 1.69 H new ATOM 0 HG SER A 23 -6.740 -6.730 3.563 1.00 1.83 H new ATOM 329 N TYR A 24 -3.709 -5.126 2.339 1.00 1.12 N ATOM 330 CA TYR A 24 -2.855 -4.561 3.377 1.00 1.37 C ATOM 331 C TYR A 24 -2.311 -3.201 2.945 1.00 1.32 C ATOM 332 O TYR A 24 -2.258 -2.264 3.741 1.00 1.59 O ATOM 333 CB TYR A 24 -1.721 -5.542 3.702 1.00 1.87 C ATOM 334 CG TYR A 24 -0.330 -4.944 3.678 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.140 -4.212 4.759 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.504 -5.101 2.577 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.402 -3.655 4.748 1.00 2.53 C ATOM 338 CE2 TYR A 24 1.771 -4.548 2.560 1.00 2.56 C ATOM 339 CZ TYR A 24 2.232 -3.867 3.621 1.00 2.61 C ATOM 340 OH TYR A 24 3.472 -3.270 3.631 1.00 3.15 O ATOM 0 H TYR A 24 -3.265 -5.202 1.424 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.443 -4.404 4.281 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.900 -5.967 4.690 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.758 -6.366 2.989 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.493 -4.076 5.624 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.157 -5.663 1.723 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.751 -3.068 5.584 1.00 2.53 H new ATOM 0 HE2 TYR A 24 2.395 -4.665 1.686 1.00 2.56 H new ATOM 0 HH TYR A 24 3.949 -3.521 4.449 1.00 3.15 H new ATOM 350 N PHE A 25 -1.904 -3.105 1.684 1.00 1.15 N ATOM 351 CA PHE A 25 -1.378 -1.856 1.145 1.00 1.31 C ATOM 352 C PHE A 25 -2.524 -0.993 0.627 1.00 1.30 C ATOM 353 O PHE A 25 -2.424 0.234 0.589 1.00 1.54 O ATOM 354 CB PHE A 25 -0.360 -2.148 0.031 1.00 1.50 C ATOM 355 CG PHE A 25 -0.556 -1.338 -1.222 1.00 2.50 C ATOM 356 CD1 PHE A 25 0.002 -0.076 -1.343 1.00 3.02 C ATOM 357 CD2 PHE A 25 -1.299 -1.843 -2.276 1.00 3.40 C ATOM 358 CE1 PHE A 25 -0.179 0.668 -2.494 1.00 4.06 C ATOM 359 CE2 PHE A 25 -1.484 -1.104 -3.429 1.00 4.43 C ATOM 360 CZ PHE A 25 -0.923 0.154 -3.538 1.00 4.66 C ATOM 0 H PHE A 25 -1.928 -3.876 1.017 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.866 -1.309 1.936 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.643 -1.962 0.415 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.413 -3.206 -0.224 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.585 0.331 -0.530 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -1.739 -2.826 -2.196 1.00 3.40 H new ATOM 0 HE1 PHE A 25 0.261 1.651 -2.577 1.00 4.06 H new ATOM 0 HE2 PHE A 25 -2.066 -1.509 -4.244 1.00 4.43 H new ATOM 0 HZ PHE A 25 -1.066 0.734 -4.438 1.00 4.66 H new ATOM 370 N GLN A 26 -3.611 -1.650 0.237 1.00 1.20 N ATOM 371 CA GLN A 26 -4.785 -0.953 -0.276 1.00 1.44 C ATOM 372 C GLN A 26 -5.996 -1.215 0.616 1.00 1.38 C ATOM 373 O GLN A 26 -6.936 -0.420 0.653 1.00 1.69 O ATOM 374 CB GLN A 26 -5.076 -1.396 -1.709 1.00 1.78 C ATOM 375 CG GLN A 26 -6.067 -0.500 -2.432 1.00 2.32 C ATOM 376 CD GLN A 26 -6.222 -0.860 -3.897 1.00 2.63 C ATOM 377 OE1 GLN A 26 -7.290 -0.682 -4.480 1.00 2.84 O ATOM 378 NE2 GLN A 26 -5.153 -1.366 -4.502 1.00 3.30 N ATOM 0 H GLN A 26 -3.704 -2.665 0.266 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.581 0.118 -0.274 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -4.142 -1.418 -2.270 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.463 -2.415 -1.694 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -7.038 -0.568 -1.941 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -5.740 0.537 -2.350 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -4.286 -1.497 -3.981 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -5.199 -1.623 -5.488 1.00 3.30 H new ATOM 387 N ARG A 27 -5.958 -2.336 1.331 1.00 1.20 N ATOM 388 CA ARG A 27 -7.034 -2.721 2.239 1.00 1.45 C ATOM 389 C ARG A 27 -8.383 -2.804 1.526 1.00 1.35 C ATOM 390 O ARG A 27 -9.073 -1.798 1.363 1.00 1.64 O ATOM 391 CB ARG A 27 -7.122 -1.732 3.400 1.00 2.15 C ATOM 392 CG ARG A 27 -7.597 -2.369 4.693 1.00 3.08 C ATOM 393 CD ARG A 27 -7.787 -1.337 5.791 1.00 3.84 C ATOM 394 NE ARG A 27 -6.570 -0.569 6.041 1.00 4.47 N ATOM 395 CZ ARG A 27 -6.470 0.373 6.975 1.00 5.31 C ATOM 396 NH1 ARG A 27 -7.511 0.657 7.746 1.00 5.62 N ATOM 397 NH2 ARG A 27 -5.332 1.032 7.137 1.00 6.11 N ATOM 0 H ARG A 27 -5.185 -3.000 1.298 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.798 -3.715 2.620 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.142 -1.284 3.562 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.801 -0.924 3.130 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.538 -2.891 4.517 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.873 -3.117 5.018 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -8.593 -0.658 5.514 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -8.094 -1.838 6.709 1.00 3.84 H new ATOM 0 HE ARG A 27 -5.750 -0.766 5.467 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -8.389 0.153 7.623 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -7.433 1.379 8.462 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -4.530 0.818 6.545 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -5.258 1.754 7.854 1.00 6.11 H new ATOM 411 N LYS A 28 -8.752 -4.012 1.109 1.00 1.90 N ATOM 412 CA LYS A 28 -10.024 -4.237 0.430 1.00 2.55 C ATOM 413 C LYS A 28 -10.730 -5.473 0.992 1.00 3.14 C ATOM 414 O LYS A 28 -10.826 -6.499 0.317 1.00 3.92 O ATOM 415 CB LYS A 28 -9.810 -4.392 -1.077 1.00 3.38 C ATOM 416 CG LYS A 28 -10.269 -3.187 -1.878 1.00 3.76 C ATOM 417 CD LYS A 28 -9.230 -2.079 -1.862 1.00 3.80 C ATOM 418 CE LYS A 28 -9.742 -0.825 -2.553 1.00 4.73 C ATOM 419 NZ LYS A 28 -10.232 -1.106 -3.933 1.00 5.48 N ATOM 0 H LYS A 28 -8.186 -4.852 1.230 1.00 1.90 H new ATOM 0 HA LYS A 28 -10.658 -3.368 0.606 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -8.751 -4.566 -1.270 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -10.346 -5.275 -1.424 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -10.467 -3.487 -2.907 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -11.208 -2.813 -1.469 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -8.962 -1.844 -0.832 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -8.322 -2.423 -2.357 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -10.549 -0.391 -1.963 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -8.944 -0.084 -2.596 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -10.412 -0.209 -4.427 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -9.513 -1.649 -4.453 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -11.113 -1.657 -3.883 1.00 5.48 H new ATOM 433 N PRO A 29 -11.222 -5.395 2.242 1.00 3.31 N ATOM 434 CA PRO A 29 -11.923 -6.507 2.889 1.00 4.29 C ATOM 435 C PRO A 29 -13.333 -6.694 2.339 1.00 4.92 C ATOM 436 O PRO A 29 -13.636 -7.712 1.715 1.00 5.65 O ATOM 437 CB PRO A 29 -11.980 -6.101 4.371 1.00 4.65 C ATOM 438 CG PRO A 29 -11.142 -4.868 4.492 1.00 4.03 C ATOM 439 CD PRO A 29 -11.129 -4.233 3.133 1.00 3.18 C ATOM 0 HA PRO A 29 -11.414 -7.456 2.719 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -13.006 -5.908 4.684 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -11.597 -6.897 5.009 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -11.557 -4.187 5.235 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -10.131 -5.115 4.815 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.966 -3.548 2.996 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -10.218 -3.661 2.961 1.00 3.18 H new ATOM 447 N LYS A 30 -14.191 -5.705 2.575 1.00 4.89 N ATOM 448 CA LYS A 30 -15.570 -5.761 2.103 1.00 5.64 C ATOM 449 C LYS A 30 -15.656 -5.379 0.630 1.00 6.03 C ATOM 450 O LYS A 30 -14.754 -4.736 0.091 1.00 5.94 O ATOM 451 CB LYS A 30 -16.459 -4.835 2.937 1.00 5.67 C ATOM 452 CG LYS A 30 -16.030 -3.378 2.900 1.00 5.27 C ATOM 453 CD LYS A 30 -16.944 -2.508 3.747 1.00 5.97 C ATOM 454 CE LYS A 30 -16.482 -1.061 3.761 1.00 6.30 C ATOM 455 NZ LYS A 30 -17.359 -0.205 4.609 1.00 6.82 N ATOM 0 H LYS A 30 -13.955 -4.857 3.090 1.00 4.89 H new ATOM 0 HA LYS A 30 -15.923 -6.786 2.215 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -17.485 -4.911 2.578 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -16.457 -5.179 3.971 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -15.005 -3.290 3.260 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -16.038 -3.021 1.870 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -17.961 -2.562 3.359 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -16.971 -2.892 4.767 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -15.458 -1.011 4.131 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -16.472 -0.673 2.742 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -17.010 0.774 4.592 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -18.331 -0.232 4.241 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -17.349 -0.559 5.587 1.00 6.82 H new ATOM 469 N LEU A 31 -16.748 -5.778 -0.015 1.00 6.79 N ATOM 470 CA LEU A 31 -16.954 -5.485 -1.429 1.00 7.55 C ATOM 471 C LEU A 31 -17.719 -4.179 -1.615 1.00 7.97 C ATOM 472 O LEU A 31 -17.347 -3.344 -2.439 1.00 8.16 O ATOM 473 CB LEU A 31 -17.711 -6.634 -2.097 1.00 8.52 C ATOM 474 CG LEU A 31 -17.007 -7.992 -2.034 1.00 8.67 C ATOM 475 CD1 LEU A 31 -17.934 -9.097 -2.518 1.00 9.40 C ATOM 476 CD2 LEU A 31 -15.731 -7.968 -2.862 1.00 9.08 C ATOM 0 H LEU A 31 -17.505 -6.306 0.420 1.00 6.79 H new ATOM 0 HA LEU A 31 -15.976 -5.376 -1.898 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -18.690 -6.726 -1.627 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -17.882 -6.378 -3.143 1.00 8.52 H new ATOM 0 HG LEU A 31 -16.742 -8.195 -0.996 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -17.416 -10.055 -2.466 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -18.822 -9.130 -1.887 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -18.229 -8.899 -3.549 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -15.243 -8.941 -2.806 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -15.975 -7.743 -3.900 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -15.059 -7.202 -2.473 1.00 9.08 H new ATOM 488 N THR A 32 -18.788 -4.010 -0.845 1.00 8.36 N ATOM 489 CA THR A 32 -19.606 -2.806 -0.926 1.00 9.01 C ATOM 490 C THR A 32 -18.975 -1.660 -0.142 1.00 9.03 C ATOM 491 O THR A 32 -18.583 -1.827 1.014 1.00 9.14 O ATOM 492 CB THR A 32 -21.028 -3.051 -0.394 1.00 9.92 C ATOM 493 OG1 THR A 32 -20.979 -3.398 0.996 1.00 10.12 O ATOM 494 CG2 THR A 32 -21.713 -4.165 -1.173 1.00 10.36 C ATOM 0 H THR A 32 -19.108 -4.692 -0.157 1.00 8.36 H new ATOM 0 HA THR A 32 -19.664 -2.537 -1.981 1.00 9.01 H new ATOM 0 HB THR A 32 -21.602 -2.133 -0.520 1.00 9.92 H new ATOM 0 HG1 THR A 32 -20.140 -3.073 1.385 1.00 10.12 H new ATOM 0 HG21 THR A 32 -22.717 -4.320 -0.779 1.00 10.36 H new ATOM 0 HG22 THR A 32 -21.775 -3.888 -2.225 1.00 10.36 H new ATOM 0 HG23 THR A 32 -21.138 -5.086 -1.073 1.00 10.36 H new ATOM 502 N GLU A 33 -18.877 -0.497 -0.778 1.00 9.18 N ATOM 503 CA GLU A 33 -18.293 0.678 -0.142 1.00 9.47 C ATOM 504 C GLU A 33 -18.635 1.945 -0.921 1.00 9.55 C ATOM 505 O GLU A 33 -18.795 3.019 -0.339 1.00 10.12 O ATOM 506 CB GLU A 33 -16.775 0.523 -0.034 1.00 9.81 C ATOM 507 CG GLU A 33 -16.087 0.333 -1.376 1.00 10.12 C ATOM 508 CD GLU A 33 -14.588 0.154 -1.245 1.00 10.74 C ATOM 509 OE1 GLU A 33 -14.142 -0.997 -1.058 1.00 10.99 O ATOM 510 OE2 GLU A 33 -13.860 1.165 -1.329 1.00 11.13 O ATOM 0 H GLU A 33 -19.195 -0.343 -1.735 1.00 9.18 H new ATOM 0 HA GLU A 33 -18.714 0.766 0.860 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -16.362 1.405 0.455 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -16.550 -0.331 0.605 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -16.510 -0.538 -1.877 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -16.292 1.196 -2.010 1.00 10.12 H new ATOM 517 N ALA A 34 -18.746 1.812 -2.239 1.00 9.20 N ATOM 518 CA ALA A 34 -19.069 2.944 -3.100 1.00 9.51 C ATOM 519 C ALA A 34 -20.493 2.828 -3.645 1.00 9.93 C ATOM 520 O ALA A 34 -21.011 1.723 -3.808 1.00 10.05 O ATOM 521 CB ALA A 34 -18.069 3.038 -4.244 1.00 9.41 C ATOM 0 H ALA A 34 -18.617 0.930 -2.735 1.00 9.20 H new ATOM 0 HA ALA A 34 -19.008 3.854 -2.504 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -18.322 3.887 -4.879 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -17.066 3.173 -3.840 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -18.103 2.122 -4.833 1.00 9.41 H new ATOM 527 N PRO A 35 -21.146 3.969 -3.939 1.00 10.42 N ATOM 528 CA PRO A 35 -22.515 3.977 -4.464 1.00 11.08 C ATOM 529 C PRO A 35 -22.597 3.389 -5.869 1.00 11.60 C ATOM 530 O PRO A 35 -22.861 2.174 -5.985 1.00 11.73 O ATOM 531 CB PRO A 35 -22.888 5.463 -4.483 1.00 11.62 C ATOM 532 CG PRO A 35 -21.584 6.180 -4.552 1.00 11.43 C ATOM 533 CD PRO A 35 -20.607 5.335 -3.785 1.00 10.62 C ATOM 534 OXT PRO A 35 -22.397 4.148 -6.841 1.00 12.05 O ATOM 0 HA PRO A 35 -23.185 3.367 -3.858 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -23.517 5.702 -5.340 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -23.447 5.742 -3.590 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -21.263 6.307 -5.586 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -21.663 7.177 -4.118 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -19.599 5.418 -4.190 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -20.555 5.631 -2.737 1.00 10.62 H new TER 542 PRO A 35