USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 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 Set 1.1: A 13 ASN :FLIP amide:sc= -0.504 F(o=-16,f=-15) USER MOD Set 1.2: A 17 ASN : amide:sc= -13.8! C(o=-15!,f=-24!) USER MOD Set 1.3: A 26 LYS NZ :NH3+ 174:sc= -0.216! (180deg=-0.0866!) USER MOD Single : A 1 THR N :NH3+ -110:sc= 0.696 (180deg=0.00809) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.248 USER MOD Single : A 7 SER OG : rot 108:sc= 1.06 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -39:sc= 0.0796 USER MOD Single : A 21 TYR OH : rot 151:sc= 0.463 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0389 USER MOD Single : A 30 HIS : no HD1:sc= -6.33! C(o=-6.3!,f=-11!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -127:sc= -0.0791 (180deg=-0.652) USER MOD Single : A 38 SER OG : rot 59:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 18.358 8.634 -5.825 1.00 0.00 N ATOM 2 CA THR A 1 18.048 7.224 -6.169 1.00 0.00 C ATOM 3 C THR A 1 17.943 6.398 -4.879 1.00 0.00 C ATOM 4 O THR A 1 18.541 5.345 -4.751 1.00 0.00 O ATOM 5 CB THR A 1 19.175 6.687 -7.061 1.00 0.00 C ATOM 6 OG1 THR A 1 20.040 7.762 -7.415 1.00 0.00 O ATOM 7 CG2 THR A 1 18.589 6.075 -8.334 1.00 0.00 C ATOM 0 H1 THR A 1 17.529 9.230 -6.024 1.00 0.00 H new ATOM 0 H2 THR A 1 18.598 8.700 -4.815 1.00 0.00 H new ATOM 0 H3 THR A 1 19.164 8.961 -6.395 1.00 0.00 H new ATOM 0 HA THR A 1 17.099 7.157 -6.701 1.00 0.00 H new ATOM 0 HB THR A 1 19.730 5.922 -6.518 1.00 0.00 H new ATOM 0 HG1 THR A 1 20.764 7.426 -7.984 1.00 0.00 H new ATOM 0 HG21 THR A 1 19.396 5.697 -8.961 1.00 0.00 H new ATOM 0 HG22 THR A 1 17.921 5.256 -8.069 1.00 0.00 H new ATOM 0 HG23 THR A 1 18.032 6.836 -8.880 1.00 0.00 H new ATOM 17 N VAL A 2 17.178 6.863 -3.924 1.00 0.00 N ATOM 18 CA VAL A 2 17.022 6.107 -2.647 1.00 0.00 C ATOM 19 C VAL A 2 16.795 4.628 -2.954 1.00 0.00 C ATOM 20 O VAL A 2 17.354 3.759 -2.318 1.00 0.00 O ATOM 21 CB VAL A 2 15.819 6.653 -1.861 1.00 0.00 C ATOM 22 CG1 VAL A 2 16.277 7.789 -0.946 1.00 0.00 C ATOM 23 CG2 VAL A 2 14.752 7.188 -2.825 1.00 0.00 C ATOM 0 H VAL A 2 16.654 7.736 -3.975 1.00 0.00 H new ATOM 0 HA VAL A 2 17.927 6.223 -2.050 1.00 0.00 H new ATOM 0 HB VAL A 2 15.394 5.844 -1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.423 8.175 -0.390 1.00 0.00 H new ATOM 0 HG12 VAL A 2 17.026 7.415 -0.248 1.00 0.00 H new ATOM 0 HG13 VAL A 2 16.709 8.589 -1.547 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.906 7.571 -2.255 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.176 7.990 -3.429 1.00 0.00 H new ATOM 0 HG23 VAL A 2 14.415 6.383 -3.478 1.00 0.00 H new ATOM 33 N PHE A 3 15.971 4.342 -3.921 1.00 0.00 N ATOM 34 CA PHE A 3 15.688 2.921 -4.277 1.00 0.00 C ATOM 35 C PHE A 3 17.010 2.187 -4.518 1.00 0.00 C ATOM 36 O PHE A 3 17.271 1.140 -3.948 1.00 0.00 O ATOM 37 CB PHE A 3 14.829 2.869 -5.548 1.00 0.00 C ATOM 38 CG PHE A 3 14.019 4.140 -5.672 1.00 0.00 C ATOM 39 CD1 PHE A 3 12.938 4.368 -4.812 1.00 0.00 C ATOM 40 CD2 PHE A 3 14.353 5.093 -6.643 1.00 0.00 C ATOM 41 CE1 PHE A 3 12.195 5.549 -4.920 1.00 0.00 C ATOM 42 CE2 PHE A 3 13.610 6.274 -6.750 1.00 0.00 C ATOM 43 CZ PHE A 3 12.530 6.502 -5.890 1.00 0.00 C ATOM 0 H PHE A 3 15.477 5.034 -4.485 1.00 0.00 H new ATOM 0 HA PHE A 3 15.149 2.441 -3.461 1.00 0.00 H new ATOM 0 HB2 PHE A 3 15.466 2.746 -6.424 1.00 0.00 H new ATOM 0 HB3 PHE A 3 14.165 2.006 -5.514 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.678 3.632 -4.065 1.00 0.00 H new ATOM 0 HD2 PHE A 3 15.184 4.916 -7.309 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.363 5.726 -4.255 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.870 7.010 -7.497 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.955 7.412 -5.974 1.00 0.00 H new ATOM 53 N ALA A 4 17.866 2.741 -5.331 1.00 0.00 N ATOM 54 CA ALA A 4 19.187 2.096 -5.575 1.00 0.00 C ATOM 55 C ALA A 4 20.033 2.212 -4.307 1.00 0.00 C ATOM 56 O ALA A 4 20.776 1.316 -3.959 1.00 0.00 O ATOM 57 CB ALA A 4 19.901 2.793 -6.737 1.00 0.00 C ATOM 0 H ALA A 4 17.708 3.612 -5.837 1.00 0.00 H new ATOM 0 HA ALA A 4 19.042 1.046 -5.830 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.866 2.316 -6.910 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.292 2.716 -7.637 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.054 3.844 -6.492 1.00 0.00 H new ATOM 63 N PHE A 5 19.919 3.310 -3.613 1.00 0.00 N ATOM 64 CA PHE A 5 20.711 3.492 -2.362 1.00 0.00 C ATOM 65 C PHE A 5 20.327 2.408 -1.358 1.00 0.00 C ATOM 66 O PHE A 5 21.128 1.570 -1.009 1.00 0.00 O ATOM 67 CB PHE A 5 20.421 4.873 -1.760 1.00 0.00 C ATOM 68 CG PHE A 5 21.613 5.338 -0.947 1.00 0.00 C ATOM 69 CD1 PHE A 5 22.895 5.345 -1.515 1.00 0.00 C ATOM 70 CD2 PHE A 5 21.435 5.758 0.377 1.00 0.00 C ATOM 71 CE1 PHE A 5 23.994 5.775 -0.760 1.00 0.00 C ATOM 72 CE2 PHE A 5 22.534 6.187 1.130 1.00 0.00 C ATOM 73 CZ PHE A 5 23.812 6.196 0.563 1.00 0.00 C ATOM 0 H PHE A 5 19.311 4.091 -3.858 1.00 0.00 H new ATOM 0 HA PHE A 5 21.774 3.418 -2.593 1.00 0.00 H new ATOM 0 HB2 PHE A 5 20.209 5.589 -2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.534 4.826 -1.128 1.00 0.00 H new ATOM 0 HD1 PHE A 5 23.035 5.019 -2.535 1.00 0.00 H new ATOM 0 HD2 PHE A 5 20.449 5.751 0.817 1.00 0.00 H new ATOM 0 HE1 PHE A 5 24.981 5.782 -1.198 1.00 0.00 H new ATOM 0 HE2 PHE A 5 22.395 6.512 2.151 1.00 0.00 H new ATOM 0 HZ PHE A 5 24.659 6.528 1.145 1.00 0.00 H new ATOM 83 N ALA A 6 19.103 2.414 -0.900 1.00 0.00 N ATOM 84 CA ALA A 6 18.661 1.379 0.079 1.00 0.00 C ATOM 85 C ALA A 6 19.088 0.001 -0.420 1.00 0.00 C ATOM 86 O ALA A 6 19.387 -0.887 0.356 1.00 0.00 O ATOM 87 CB ALA A 6 17.139 1.424 0.217 1.00 0.00 C ATOM 0 H ALA A 6 18.389 3.093 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 6 19.117 1.574 1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.816 0.668 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.835 2.410 0.569 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.680 1.227 -0.752 1.00 0.00 H new ATOM 93 N SER A 7 19.139 -0.175 -1.708 1.00 0.00 N ATOM 94 CA SER A 7 19.577 -1.482 -2.267 1.00 0.00 C ATOM 95 C SER A 7 21.078 -1.659 -2.034 1.00 0.00 C ATOM 96 O SER A 7 21.506 -2.554 -1.327 1.00 0.00 O ATOM 97 CB SER A 7 19.297 -1.508 -3.765 1.00 0.00 C ATOM 98 OG SER A 7 17.919 -1.225 -3.993 1.00 0.00 O ATOM 0 H SER A 7 18.895 0.533 -2.401 1.00 0.00 H new ATOM 0 HA SER A 7 19.033 -2.288 -1.775 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.920 -0.774 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.552 -2.484 -4.177 1.00 0.00 H new ATOM 0 HG SER A 7 17.828 -0.326 -4.373 1.00 0.00 H new ATOM 104 N MET A 8 21.882 -0.805 -2.615 1.00 0.00 N ATOM 105 CA MET A 8 23.352 -0.916 -2.415 1.00 0.00 C ATOM 106 C MET A 8 23.640 -0.911 -0.923 1.00 0.00 C ATOM 107 O MET A 8 24.320 -1.771 -0.411 1.00 0.00 O ATOM 108 CB MET A 8 24.058 0.275 -3.069 1.00 0.00 C ATOM 109 CG MET A 8 24.560 -0.126 -4.458 1.00 0.00 C ATOM 110 SD MET A 8 25.361 1.301 -5.236 1.00 0.00 S ATOM 111 CE MET A 8 24.384 1.318 -6.759 1.00 0.00 C ATOM 0 H MET A 8 21.582 -0.039 -3.217 1.00 0.00 H new ATOM 0 HA MET A 8 23.716 -1.838 -2.868 1.00 0.00 H new ATOM 0 HB2 MET A 8 23.372 1.118 -3.149 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.893 0.601 -2.449 1.00 0.00 H new ATOM 0 HG2 MET A 8 25.264 -0.955 -4.378 1.00 0.00 H new ATOM 0 HG3 MET A 8 23.729 -0.472 -5.073 1.00 0.00 H new ATOM 0 HE1 MET A 8 24.718 2.136 -7.397 1.00 0.00 H new ATOM 0 HE2 MET A 8 24.513 0.372 -7.285 1.00 0.00 H new ATOM 0 HE3 MET A 8 23.331 1.456 -6.514 1.00 0.00 H new ATOM 121 N LEU A 9 23.100 0.041 -0.224 1.00 0.00 N ATOM 122 CA LEU A 9 23.306 0.105 1.244 1.00 0.00 C ATOM 123 C LEU A 9 22.973 -1.252 1.855 1.00 0.00 C ATOM 124 O LEU A 9 23.827 -1.913 2.403 1.00 0.00 O ATOM 125 CB LEU A 9 22.393 1.184 1.836 1.00 0.00 C ATOM 126 CG LEU A 9 23.215 2.443 2.150 1.00 0.00 C ATOM 127 CD1 LEU A 9 24.180 2.161 3.309 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.019 2.865 0.912 1.00 0.00 C ATOM 0 H LEU A 9 22.519 0.785 -0.610 1.00 0.00 H new ATOM 0 HA LEU A 9 24.344 0.354 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.595 1.425 1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.917 0.813 2.744 1.00 0.00 H new ATOM 0 HG LEU A 9 22.534 3.246 2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.760 3.058 3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.612 1.873 4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.855 1.351 3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.599 3.758 1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.693 2.059 0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.336 3.078 0.090 1.00 0.00 H new ATOM 140 N CYS A 10 21.747 -1.685 1.743 1.00 0.00 N ATOM 141 CA CYS A 10 21.377 -3.018 2.300 1.00 0.00 C ATOM 142 C CYS A 10 22.452 -4.037 1.921 1.00 0.00 C ATOM 143 O CYS A 10 23.018 -4.702 2.768 1.00 0.00 O ATOM 144 CB CYS A 10 20.029 -3.464 1.725 1.00 0.00 C ATOM 145 SG CYS A 10 19.728 -5.197 2.156 1.00 0.00 S ATOM 0 H CYS A 10 20.987 -1.176 1.291 1.00 0.00 H new ATOM 0 HA CYS A 10 21.299 -2.949 3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.229 -2.837 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.026 -3.342 0.642 1.00 0.00 H new ATOM 0 HG CYS A 10 18.583 -5.573 1.669 1.00 0.00 H new ATOM 151 N LEU A 11 22.735 -4.163 0.656 1.00 0.00 N ATOM 152 CA LEU A 11 23.766 -5.142 0.210 1.00 0.00 C ATOM 153 C LEU A 11 25.142 -4.726 0.743 1.00 0.00 C ATOM 154 O LEU A 11 25.703 -5.361 1.617 1.00 0.00 O ATOM 155 CB LEU A 11 23.796 -5.175 -1.326 1.00 0.00 C ATOM 156 CG LEU A 11 23.906 -6.623 -1.817 1.00 0.00 C ATOM 157 CD1 LEU A 11 22.519 -7.273 -1.831 1.00 0.00 C ATOM 158 CD2 LEU A 11 24.485 -6.635 -3.235 1.00 0.00 C ATOM 0 H LEU A 11 22.295 -3.628 -0.093 1.00 0.00 H new ATOM 0 HA LEU A 11 23.520 -6.132 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.893 -4.714 -1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.640 -4.592 -1.694 1.00 0.00 H new ATOM 0 HG LEU A 11 24.559 -7.182 -1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.603 -8.302 -2.181 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.103 -7.265 -0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.863 -6.715 -2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.564 -7.664 -3.587 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.829 -6.073 -3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.474 -6.177 -3.228 1.00 0.00 H new ATOM 170 N LEU A 12 25.709 -3.702 0.175 1.00 0.00 N ATOM 171 CA LEU A 12 27.082 -3.259 0.559 1.00 0.00 C ATOM 172 C LEU A 12 27.201 -3.130 2.078 1.00 0.00 C ATOM 173 O LEU A 12 28.290 -3.119 2.619 1.00 0.00 O ATOM 174 CB LEU A 12 27.363 -1.894 -0.077 1.00 0.00 C ATOM 175 CG LEU A 12 27.911 -2.060 -1.506 1.00 0.00 C ATOM 176 CD1 LEU A 12 29.414 -2.349 -1.458 1.00 0.00 C ATOM 177 CD2 LEU A 12 27.199 -3.211 -2.226 1.00 0.00 C ATOM 0 H LEU A 12 25.272 -3.140 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 12 27.801 -4.000 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.447 -1.303 -0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.082 -1.345 0.532 1.00 0.00 H new ATOM 0 HG LEU A 12 27.732 -1.134 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.795 -2.465 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.928 -1.521 -0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.590 -3.267 -0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.600 -3.313 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 12 27.359 -4.139 -1.676 1.00 0.00 H new ATOM 0 HD23 LEU A 12 26.131 -3.001 -2.280 1.00 0.00 H new ATOM 189 N ASN A 13 26.108 -2.965 2.762 1.00 0.00 N ATOM 190 CA ASN A 13 26.168 -2.767 4.240 1.00 0.00 C ATOM 191 C ASN A 13 25.945 -4.090 4.932 1.00 0.00 C ATOM 192 O ASN A 13 26.752 -4.543 5.725 1.00 0.00 O ATOM 193 CB ASN A 13 25.059 -1.813 4.682 1.00 0.00 C ATOM 194 CG ASN A 13 25.229 -1.472 6.161 1.00 0.00 C ATOM 195 OD1 ASN A 13 25.971 -0.464 6.499 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 24.682 -2.136 7.018 1.00 0.00 N flip ATOM 0 H ASN A 13 25.169 -2.958 2.363 1.00 0.00 H new ATOM 0 HA ASN A 13 27.144 -2.356 4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.090 -0.903 4.084 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.084 -2.271 4.515 1.00 0.00 H new ATOM 0 HD21 ASN A 13 24.098 -2.929 6.753 1.00 0.00 H new ATOM 0 HD22 ASN A 13 24.807 -1.900 8.003 1.00 0.00 H new ATOM 203 N SER A 14 24.799 -4.648 4.720 1.00 0.00 N ATOM 204 CA SER A 14 24.417 -5.874 5.447 1.00 0.00 C ATOM 205 C SER A 14 25.490 -6.952 5.250 1.00 0.00 C ATOM 206 O SER A 14 25.640 -7.835 6.073 1.00 0.00 O ATOM 207 CB SER A 14 23.067 -6.356 4.914 1.00 0.00 C ATOM 208 OG SER A 14 22.533 -7.353 5.780 1.00 0.00 O ATOM 0 H SER A 14 24.100 -4.301 4.064 1.00 0.00 H new ATOM 0 HA SER A 14 24.334 -5.668 6.514 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.375 -5.517 4.840 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.186 -6.761 3.909 1.00 0.00 H new ATOM 0 HG SER A 14 21.668 -7.657 5.435 1.00 0.00 H new ATOM 214 N THR A 15 26.240 -6.896 4.178 1.00 0.00 N ATOM 215 CA THR A 15 27.289 -7.932 3.963 1.00 0.00 C ATOM 216 C THR A 15 28.682 -7.356 4.247 1.00 0.00 C ATOM 217 O THR A 15 29.639 -8.095 4.383 1.00 0.00 O ATOM 218 CB THR A 15 27.190 -8.475 2.525 1.00 0.00 C ATOM 219 OG1 THR A 15 28.071 -9.583 2.375 1.00 0.00 O ATOM 220 CG2 THR A 15 27.559 -7.386 1.516 1.00 0.00 C ATOM 0 H THR A 15 26.171 -6.184 3.451 1.00 0.00 H new ATOM 0 HA THR A 15 27.128 -8.757 4.657 1.00 0.00 H new ATOM 0 HB THR A 15 26.164 -8.792 2.338 1.00 0.00 H new ATOM 0 HG1 THR A 15 28.904 -9.407 2.860 1.00 0.00 H new ATOM 0 HG21 THR A 15 27.484 -7.786 0.505 1.00 0.00 H new ATOM 0 HG22 THR A 15 26.876 -6.543 1.624 1.00 0.00 H new ATOM 0 HG23 THR A 15 28.580 -7.051 1.699 1.00 0.00 H new ATOM 228 N VAL A 16 28.805 -6.064 4.405 1.00 0.00 N ATOM 229 CA VAL A 16 30.141 -5.491 4.752 1.00 0.00 C ATOM 230 C VAL A 16 29.996 -4.042 5.204 1.00 0.00 C ATOM 231 O VAL A 16 30.011 -3.126 4.404 1.00 0.00 O ATOM 232 CB VAL A 16 31.075 -5.543 3.535 1.00 0.00 C ATOM 233 CG1 VAL A 16 32.114 -6.653 3.719 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.280 -5.813 2.254 1.00 0.00 C ATOM 0 H VAL A 16 28.048 -5.387 4.310 1.00 0.00 H new ATOM 0 HA VAL A 16 30.564 -6.084 5.563 1.00 0.00 H new ATOM 0 HB VAL A 16 31.575 -4.578 3.450 1.00 0.00 H new ATOM 0 HG11 VAL A 16 32.772 -6.683 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 16 32.703 -6.455 4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 16 31.607 -7.612 3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 16 30.961 -5.846 1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 16 29.762 -6.768 2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 16 29.550 -5.017 2.104 1.00 0.00 H new ATOM 244 N ASN A 17 29.963 -3.810 6.483 1.00 0.00 N ATOM 245 CA ASN A 17 29.937 -2.405 6.969 1.00 0.00 C ATOM 246 C ASN A 17 30.128 -2.362 8.472 1.00 0.00 C ATOM 247 O ASN A 17 30.999 -1.677 8.959 1.00 0.00 O ATOM 248 CB ASN A 17 28.600 -1.755 6.609 1.00 0.00 C ATOM 249 CG ASN A 17 28.853 -0.584 5.673 1.00 0.00 C ATOM 250 OD1 ASN A 17 28.108 -0.342 4.741 1.00 0.00 O ATOM 251 ND2 ASN A 17 29.900 0.139 5.864 1.00 0.00 N ATOM 0 H ASN A 17 29.953 -4.526 7.209 1.00 0.00 H new ATOM 0 HA ASN A 17 30.750 -1.858 6.491 1.00 0.00 H new ATOM 0 HB2 ASN A 17 27.944 -2.483 6.132 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.093 -1.413 7.511 1.00 0.00 H new ATOM 0 HD21 ASN A 17 30.106 0.915 5.235 1.00 0.00 H new ATOM 0 HD22 ASN A 17 30.524 -0.064 6.645 1.00 0.00 H new ATOM 258 N PRO A 18 29.330 -3.085 9.202 1.00 0.00 N ATOM 259 CA PRO A 18 29.428 -3.119 10.686 1.00 0.00 C ATOM 260 C PRO A 18 30.767 -3.704 11.123 1.00 0.00 C ATOM 261 O PRO A 18 30.838 -4.527 12.015 1.00 0.00 O ATOM 262 CB PRO A 18 28.277 -4.028 11.134 1.00 0.00 C ATOM 263 CG PRO A 18 27.434 -4.288 9.924 1.00 0.00 C ATOM 264 CD PRO A 18 28.269 -3.960 8.695 1.00 0.00 C ATOM 0 HA PRO A 18 29.364 -2.123 11.124 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.660 -4.962 11.546 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.690 -3.550 11.918 1.00 0.00 H new ATOM 0 HG2 PRO A 18 27.112 -5.329 9.900 1.00 0.00 H new ATOM 0 HG3 PRO A 18 26.533 -3.676 9.948 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.680 -4.862 8.241 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.673 -3.461 7.931 1.00 0.00 H new ATOM 272 N ILE A 19 31.808 -3.383 10.410 1.00 0.00 N ATOM 273 CA ILE A 19 33.107 -4.028 10.678 1.00 0.00 C ATOM 274 C ILE A 19 34.193 -2.961 10.838 1.00 0.00 C ATOM 275 O ILE A 19 34.562 -2.598 11.937 1.00 0.00 O ATOM 276 CB ILE A 19 33.465 -4.986 9.525 1.00 0.00 C ATOM 277 CG1 ILE A 19 32.191 -5.586 8.912 1.00 0.00 C ATOM 278 CG2 ILE A 19 34.339 -6.123 10.051 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.435 -5.905 7.435 1.00 0.00 C ATOM 0 H ILE A 19 31.809 -2.699 9.653 1.00 0.00 H new ATOM 0 HA ILE A 19 33.039 -4.602 11.602 1.00 0.00 H new ATOM 0 HB ILE A 19 34.003 -4.422 8.763 1.00 0.00 H new ATOM 0 HG12 ILE A 19 31.909 -6.492 9.449 1.00 0.00 H new ATOM 0 HG13 ILE A 19 31.362 -4.885 9.011 1.00 0.00 H new ATOM 0 HG21 ILE A 19 34.590 -6.798 9.233 1.00 0.00 H new ATOM 0 HG22 ILE A 19 35.255 -5.712 10.475 1.00 0.00 H new ATOM 0 HG23 ILE A 19 33.797 -6.672 10.821 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.531 -6.331 7.000 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.697 -4.990 6.904 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.252 -6.622 7.348 1.00 0.00 H new ATOM 291 N ILE A 20 34.691 -2.442 9.750 1.00 0.00 N ATOM 292 CA ILE A 20 35.736 -1.382 9.827 1.00 0.00 C ATOM 293 C ILE A 20 35.301 -0.237 8.923 1.00 0.00 C ATOM 294 O ILE A 20 35.125 0.888 9.358 1.00 0.00 O ATOM 295 CB ILE A 20 37.091 -1.940 9.352 1.00 0.00 C ATOM 296 CG1 ILE A 20 37.149 -3.455 9.592 1.00 0.00 C ATOM 297 CG2 ILE A 20 38.226 -1.271 10.130 1.00 0.00 C ATOM 298 CD1 ILE A 20 36.654 -4.190 8.347 1.00 0.00 C ATOM 0 H ILE A 20 34.417 -2.708 8.804 1.00 0.00 H new ATOM 0 HA ILE A 20 35.851 -1.036 10.854 1.00 0.00 H new ATOM 0 HB ILE A 20 37.200 -1.735 8.287 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.170 -3.758 9.824 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.535 -3.721 10.452 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.183 -1.668 9.791 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.199 -0.195 9.959 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.106 -1.473 11.194 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.696 -5.266 8.519 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.626 -3.896 8.136 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.287 -3.933 7.497 1.00 0.00 H new ATOM 310 N TYR A 21 34.993 -0.547 7.697 1.00 0.00 N ATOM 311 CA TYR A 21 34.417 0.480 6.790 1.00 0.00 C ATOM 312 C TYR A 21 32.988 0.776 7.249 1.00 0.00 C ATOM 313 O TYR A 21 32.066 0.745 6.473 1.00 0.00 O ATOM 314 CB TYR A 21 34.424 -0.021 5.331 1.00 0.00 C ATOM 315 CG TYR A 21 34.727 -1.505 5.280 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.036 -1.963 5.487 1.00 0.00 C ATOM 317 CD2 TYR A 21 33.706 -2.421 5.003 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.320 -3.331 5.410 1.00 0.00 C ATOM 319 CE2 TYR A 21 33.989 -3.789 4.933 1.00 0.00 C ATOM 320 CZ TYR A 21 35.295 -4.243 5.135 1.00 0.00 C ATOM 321 OH TYR A 21 35.573 -5.590 5.048 1.00 0.00 O ATOM 0 H TYR A 21 35.116 -1.471 7.283 1.00 0.00 H new ATOM 0 HA TYR A 21 35.017 1.389 6.829 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.456 0.175 4.869 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.169 0.528 4.755 1.00 0.00 H new ATOM 0 HD1 TYR A 21 36.826 -1.259 5.706 1.00 0.00 H new ATOM 0 HD2 TYR A 21 32.697 -2.071 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 21 37.330 -3.683 5.563 1.00 0.00 H new ATOM 0 HE2 TYR A 21 33.198 -4.494 4.723 1.00 0.00 H new ATOM 0 HH TYR A 21 34.784 -6.105 5.317 1.00 0.00 H new ATOM 331 N ALA A 22 32.812 1.039 8.522 1.00 0.00 N ATOM 332 CA ALA A 22 31.457 1.332 9.084 1.00 0.00 C ATOM 333 C ALA A 22 30.617 2.088 8.060 1.00 0.00 C ATOM 334 O ALA A 22 29.506 1.703 7.769 1.00 0.00 O ATOM 335 CB ALA A 22 31.604 2.186 10.346 1.00 0.00 C ATOM 0 H ALA A 22 33.567 1.063 9.208 1.00 0.00 H new ATOM 0 HA ALA A 22 30.963 0.392 9.328 1.00 0.00 H new ATOM 0 HB1 ALA A 22 30.618 2.401 10.757 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.195 1.645 11.085 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.104 3.122 10.096 1.00 0.00 H new ATOM 341 N LEU A 23 31.160 3.130 7.485 1.00 0.00 N ATOM 342 CA LEU A 23 30.423 3.891 6.430 1.00 0.00 C ATOM 343 C LEU A 23 31.215 5.144 6.059 1.00 0.00 C ATOM 344 O LEU A 23 31.450 5.418 4.902 1.00 0.00 O ATOM 345 CB LEU A 23 29.033 4.301 6.935 1.00 0.00 C ATOM 346 CG LEU A 23 27.977 3.393 6.295 1.00 0.00 C ATOM 347 CD1 LEU A 23 26.766 3.272 7.225 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.537 3.990 4.953 1.00 0.00 C ATOM 0 H LEU A 23 32.089 3.489 7.702 1.00 0.00 H new ATOM 0 HA LEU A 23 30.306 3.252 5.555 1.00 0.00 H new ATOM 0 HB2 LEU A 23 28.989 4.221 8.021 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.834 5.343 6.684 1.00 0.00 H new ATOM 0 HG LEU A 23 28.403 2.403 6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.018 2.626 6.766 1.00 0.00 H new ATOM 0 HD12 LEU A 23 27.080 2.844 8.177 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.337 4.260 7.394 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.786 3.345 4.497 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.113 4.981 5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.399 4.069 4.290 1.00 0.00 H new ATOM 360 N ARG A 24 31.628 5.908 7.029 1.00 0.00 N ATOM 361 CA ARG A 24 32.403 7.151 6.732 1.00 0.00 C ATOM 362 C ARG A 24 33.519 6.822 5.743 1.00 0.00 C ATOM 363 O ARG A 24 33.696 7.488 4.742 1.00 0.00 O ATOM 364 CB ARG A 24 33.017 7.711 8.024 1.00 0.00 C ATOM 365 CG ARG A 24 33.284 6.573 9.017 1.00 0.00 C ATOM 366 CD ARG A 24 34.396 6.984 9.988 1.00 0.00 C ATOM 367 NE ARG A 24 34.132 6.396 11.335 1.00 0.00 N ATOM 368 CZ ARG A 24 35.055 6.444 12.262 1.00 0.00 C ATOM 369 NH1 ARG A 24 36.204 7.010 12.007 1.00 0.00 N ATOM 370 NH2 ARG A 24 34.822 5.932 13.440 1.00 0.00 N ATOM 0 H ARG A 24 31.464 5.728 8.019 1.00 0.00 H new ATOM 0 HA ARG A 24 31.734 7.897 6.303 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.947 8.232 7.798 1.00 0.00 H new ATOM 0 HB3 ARG A 24 32.342 8.442 8.469 1.00 0.00 H new ATOM 0 HG2 ARG A 24 32.374 6.339 9.569 1.00 0.00 H new ATOM 0 HG3 ARG A 24 33.573 5.669 8.480 1.00 0.00 H new ATOM 0 HD2 ARG A 24 35.362 6.643 9.615 1.00 0.00 H new ATOM 0 HD3 ARG A 24 34.447 8.071 10.059 1.00 0.00 H new ATOM 0 HE ARG A 24 33.233 5.957 11.533 1.00 0.00 H new ATOM 0 HH11 ARG A 24 36.381 7.414 11.087 1.00 0.00 H new ATOM 0 HH12 ARG A 24 36.925 7.049 12.728 1.00 0.00 H new ATOM 0 HH21 ARG A 24 33.922 5.495 13.637 1.00 0.00 H new ATOM 0 HH22 ARG A 24 35.540 5.969 14.163 1.00 0.00 H new ATOM 384 N SER A 25 34.281 5.806 6.025 1.00 0.00 N ATOM 385 CA SER A 25 35.396 5.440 5.117 1.00 0.00 C ATOM 386 C SER A 25 34.969 4.281 4.216 1.00 0.00 C ATOM 387 O SER A 25 35.772 3.724 3.490 1.00 0.00 O ATOM 388 CB SER A 25 36.613 5.032 5.948 1.00 0.00 C ATOM 389 OG SER A 25 36.189 4.612 7.244 1.00 0.00 O ATOM 0 H SER A 25 34.178 5.212 6.848 1.00 0.00 H new ATOM 0 HA SER A 25 35.654 6.296 4.494 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.151 4.225 5.451 1.00 0.00 H new ATOM 0 HB3 SER A 25 37.304 5.870 6.034 1.00 0.00 H new ATOM 0 HG SER A 25 36.970 4.349 7.775 1.00 0.00 H new ATOM 395 N LYS A 26 33.697 3.962 4.186 1.00 0.00 N ATOM 396 CA LYS A 26 33.233 2.901 3.247 1.00 0.00 C ATOM 397 C LYS A 26 33.795 3.221 1.878 1.00 0.00 C ATOM 398 O LYS A 26 34.242 2.354 1.154 1.00 0.00 O ATOM 399 CB LYS A 26 31.703 2.904 3.144 1.00 0.00 C ATOM 400 CG LYS A 26 31.139 1.566 3.612 1.00 0.00 C ATOM 401 CD LYS A 26 31.495 0.458 2.620 1.00 0.00 C ATOM 402 CE LYS A 26 31.072 -0.892 3.211 1.00 0.00 C ATOM 403 NZ LYS A 26 29.628 -1.145 2.921 1.00 0.00 N ATOM 0 H LYS A 26 32.971 4.386 4.764 1.00 0.00 H new ATOM 0 HA LYS A 26 33.565 1.927 3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.292 3.712 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.401 3.093 2.114 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.537 1.322 4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.056 1.637 3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.991 0.628 1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.566 0.462 2.418 1.00 0.00 H new ATOM 0 HE2 LYS A 26 31.682 -1.691 2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.242 -0.897 4.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.374 -2.104 3.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.045 -0.449 3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.459 -1.059 1.898 1.00 0.00 H new ATOM 417 N ASP A 27 33.705 4.463 1.508 1.00 0.00 N ATOM 418 CA ASP A 27 34.152 4.881 0.155 1.00 0.00 C ATOM 419 C ASP A 27 35.608 4.490 -0.058 1.00 0.00 C ATOM 420 O ASP A 27 35.976 3.930 -1.072 1.00 0.00 O ATOM 421 CB ASP A 27 34.021 6.395 0.019 1.00 0.00 C ATOM 422 CG ASP A 27 33.969 6.761 -1.462 1.00 0.00 C ATOM 423 OD1 ASP A 27 33.231 6.115 -2.186 1.00 0.00 O ATOM 424 OD2 ASP A 27 34.661 7.681 -1.851 1.00 0.00 O ATOM 0 H ASP A 27 33.337 5.215 2.091 1.00 0.00 H new ATOM 0 HA ASP A 27 33.530 4.385 -0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.119 6.741 0.524 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.865 6.890 0.499 1.00 0.00 H new ATOM 429 N LEU A 28 36.441 4.799 0.890 1.00 0.00 N ATOM 430 CA LEU A 28 37.876 4.474 0.760 1.00 0.00 C ATOM 431 C LEU A 28 38.023 2.966 0.629 1.00 0.00 C ATOM 432 O LEU A 28 38.902 2.487 -0.043 1.00 0.00 O ATOM 433 CB LEU A 28 38.621 4.962 2.007 1.00 0.00 C ATOM 434 CG LEU A 28 38.463 6.482 2.140 1.00 0.00 C ATOM 435 CD1 LEU A 28 39.116 6.955 3.438 1.00 0.00 C ATOM 436 CD2 LEU A 28 39.134 7.174 0.952 1.00 0.00 C ATOM 0 H LEU A 28 36.182 5.268 1.758 1.00 0.00 H new ATOM 0 HA LEU A 28 38.295 4.963 -0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.228 4.466 2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 28 39.677 4.701 1.937 1.00 0.00 H new ATOM 0 HG LEU A 28 37.402 6.733 2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.002 8.035 3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.636 6.466 4.286 1.00 0.00 H new ATOM 0 HD13 LEU A 28 40.176 6.702 3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 39.021 8.254 1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.194 6.921 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 28 38.666 6.841 0.025 1.00 0.00 H new ATOM 448 N ARG A 29 37.173 2.216 1.275 1.00 0.00 N ATOM 449 CA ARG A 29 37.282 0.731 1.197 1.00 0.00 C ATOM 450 C ARG A 29 37.175 0.267 -0.252 1.00 0.00 C ATOM 451 O ARG A 29 38.095 -0.305 -0.797 1.00 0.00 O ATOM 452 CB ARG A 29 36.161 0.075 2.002 1.00 0.00 C ATOM 453 CG ARG A 29 36.557 -1.371 2.323 1.00 0.00 C ATOM 454 CD ARG A 29 35.668 -2.358 1.556 1.00 0.00 C ATOM 455 NE ARG A 29 35.755 -3.698 2.216 1.00 0.00 N ATOM 456 CZ ARG A 29 35.470 -4.787 1.547 1.00 0.00 C ATOM 457 NH1 ARG A 29 35.085 -4.706 0.303 1.00 0.00 N ATOM 458 NH2 ARG A 29 35.558 -5.954 2.130 1.00 0.00 N ATOM 0 H ARG A 29 36.409 2.566 1.853 1.00 0.00 H new ATOM 0 HA ARG A 29 38.250 0.441 1.606 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.984 0.630 2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.230 0.093 1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 29 37.602 -1.534 2.060 1.00 0.00 H new ATOM 0 HG3 ARG A 29 36.467 -1.549 3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 29 34.636 -2.008 1.547 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.990 -2.427 0.517 1.00 0.00 H new ATOM 0 HE ARG A 29 36.038 -3.764 3.194 1.00 0.00 H new ATOM 0 HH11 ARG A 29 35.006 -3.795 -0.148 1.00 0.00 H new ATOM 0 HH12 ARG A 29 34.863 -5.554 -0.218 1.00 0.00 H new ATOM 0 HH21 ARG A 29 35.849 -6.016 3.106 1.00 0.00 H new ATOM 0 HH22 ARG A 29 35.336 -6.802 1.609 1.00 0.00 H new ATOM 472 N HIS A 30 36.028 0.412 -0.850 1.00 0.00 N ATOM 473 CA HIS A 30 35.858 -0.131 -2.222 1.00 0.00 C ATOM 474 C HIS A 30 36.768 0.635 -3.175 1.00 0.00 C ATOM 475 O HIS A 30 37.523 0.046 -3.913 1.00 0.00 O ATOM 476 CB HIS A 30 34.397 -0.020 -2.664 1.00 0.00 C ATOM 477 CG HIS A 30 34.023 1.420 -2.857 1.00 0.00 C ATOM 478 ND1 HIS A 30 33.849 1.971 -4.117 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.806 2.439 -1.963 1.00 0.00 C ATOM 480 CE1 HIS A 30 33.546 3.272 -3.954 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.508 3.610 -2.663 1.00 0.00 N ATOM 0 H HIS A 30 35.211 0.877 -0.454 1.00 0.00 H new ATOM 0 HA HIS A 30 36.131 -1.186 -2.233 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.248 -0.570 -3.593 1.00 0.00 H new ATOM 0 HB3 HIS A 30 33.747 -0.475 -1.916 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.858 2.349 -0.888 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.357 3.958 -4.767 1.00 0.00 H new ATOM 0 HE2 HIS A 30 33.304 4.529 -2.271 1.00 0.00 H new ATOM 490 N ALA A 31 36.795 1.937 -3.095 1.00 0.00 N ATOM 491 CA ALA A 31 37.767 2.695 -3.931 1.00 0.00 C ATOM 492 C ALA A 31 39.154 2.094 -3.707 1.00 0.00 C ATOM 493 O ALA A 31 39.854 1.733 -4.625 1.00 0.00 O ATOM 494 CB ALA A 31 37.772 4.169 -3.516 1.00 0.00 C ATOM 0 H ALA A 31 36.194 2.503 -2.495 1.00 0.00 H new ATOM 0 HA ALA A 31 37.489 2.630 -4.983 1.00 0.00 H new ATOM 0 HB1 ALA A 31 38.485 4.718 -4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 31 36.776 4.589 -3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.059 4.251 -2.468 1.00 0.00 H new ATOM 500 N PHE A 32 39.518 1.899 -2.485 1.00 0.00 N ATOM 501 CA PHE A 32 40.809 1.230 -2.190 1.00 0.00 C ATOM 502 C PHE A 32 40.842 -0.131 -2.879 1.00 0.00 C ATOM 503 O PHE A 32 41.837 -0.530 -3.440 1.00 0.00 O ATOM 504 CB PHE A 32 40.907 1.047 -0.680 1.00 0.00 C ATOM 505 CG PHE A 32 42.070 0.148 -0.304 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.330 0.339 -0.880 1.00 0.00 C ATOM 507 CD2 PHE A 32 41.878 -0.877 0.630 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.397 -0.492 -0.523 1.00 0.00 C ATOM 509 CE2 PHE A 32 42.946 -1.709 0.988 1.00 0.00 C ATOM 510 CZ PHE A 32 44.205 -1.518 0.410 1.00 0.00 C ATOM 0 H PHE A 32 38.976 2.175 -1.666 1.00 0.00 H new ATOM 0 HA PHE A 32 41.645 1.828 -2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.027 2.019 -0.202 1.00 0.00 H new ATOM 0 HB3 PHE A 32 39.978 0.619 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.479 1.129 -1.601 1.00 0.00 H new ATOM 0 HD2 PHE A 32 40.905 -1.026 1.075 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.370 -0.342 -0.967 1.00 0.00 H new ATOM 0 HE2 PHE A 32 42.797 -2.498 1.710 1.00 0.00 H new ATOM 0 HZ PHE A 32 45.028 -2.161 0.683 1.00 0.00 H new ATOM 520 N ARG A 33 39.794 -0.888 -2.758 1.00 0.00 N ATOM 521 CA ARG A 33 39.802 -2.271 -3.310 1.00 0.00 C ATOM 522 C ARG A 33 39.190 -2.294 -4.703 1.00 0.00 C ATOM 523 O ARG A 33 38.887 -3.341 -5.246 1.00 0.00 O ATOM 524 CB ARG A 33 39.027 -3.177 -2.357 1.00 0.00 C ATOM 525 CG ARG A 33 39.688 -3.137 -0.969 1.00 0.00 C ATOM 526 CD ARG A 33 41.134 -3.655 -1.053 1.00 0.00 C ATOM 527 NE ARG A 33 41.996 -2.618 -1.695 1.00 0.00 N ATOM 528 CZ ARG A 33 43.115 -2.948 -2.287 1.00 0.00 C ATOM 529 NH1 ARG A 33 43.559 -4.172 -2.214 1.00 0.00 N ATOM 530 NH2 ARG A 33 43.789 -2.043 -2.943 1.00 0.00 N ATOM 0 H ARG A 33 38.927 -0.610 -2.299 1.00 0.00 H new ATOM 0 HA ARG A 33 40.827 -2.630 -3.399 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.990 -2.850 -2.288 1.00 0.00 H new ATOM 0 HB3 ARG A 33 39.014 -4.198 -2.737 1.00 0.00 H new ATOM 0 HG2 ARG A 33 39.681 -2.117 -0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.116 -3.746 -0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 33 41.507 -3.887 -0.056 1.00 0.00 H new ATOM 0 HD3 ARG A 33 41.168 -4.580 -1.629 1.00 0.00 H new ATOM 0 HE ARG A 33 41.708 -1.640 -1.672 1.00 0.00 H new ATOM 0 HH11 ARG A 33 43.033 -4.875 -1.694 1.00 0.00 H new ATOM 0 HH12 ARG A 33 44.432 -4.426 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 33 43.443 -1.085 -2.992 1.00 0.00 H new ATOM 0 HH22 ARG A 33 44.662 -2.294 -3.407 1.00 0.00 H new ATOM 544 N SER A 34 39.084 -1.159 -5.314 1.00 0.00 N ATOM 545 CA SER A 34 38.585 -1.102 -6.709 1.00 0.00 C ATOM 546 C SER A 34 39.177 0.128 -7.412 1.00 0.00 C ATOM 547 O SER A 34 38.776 0.475 -8.506 1.00 0.00 O ATOM 548 CB SER A 34 37.058 -1.004 -6.685 1.00 0.00 C ATOM 549 OG SER A 34 36.490 -2.250 -7.083 1.00 0.00 O ATOM 0 H SER A 34 39.324 -0.256 -4.904 1.00 0.00 H new ATOM 0 HA SER A 34 38.884 -1.999 -7.250 1.00 0.00 H new ATOM 0 HB2 SER A 34 36.717 -0.741 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 34 36.724 -0.211 -7.354 1.00 0.00 H new ATOM 0 HG SER A 34 35.512 -2.184 -7.065 1.00 0.00 H new ATOM 555 N MET A 35 40.085 0.822 -6.768 1.00 0.00 N ATOM 556 CA MET A 35 40.656 2.072 -7.351 1.00 0.00 C ATOM 557 C MET A 35 42.049 2.310 -6.768 1.00 0.00 C ATOM 558 O MET A 35 42.990 2.575 -7.487 1.00 0.00 O ATOM 559 CB MET A 35 39.772 3.277 -6.984 1.00 0.00 C ATOM 560 CG MET A 35 38.379 3.129 -7.603 1.00 0.00 C ATOM 561 SD MET A 35 38.509 3.160 -9.409 1.00 0.00 S ATOM 562 CE MET A 35 38.830 4.932 -9.591 1.00 0.00 C ATOM 0 H MET A 35 40.457 0.570 -5.852 1.00 0.00 H new ATOM 0 HA MET A 35 40.705 1.963 -8.434 1.00 0.00 H new ATOM 0 HB2 MET A 35 39.688 3.357 -5.900 1.00 0.00 H new ATOM 0 HB3 MET A 35 40.237 4.198 -7.337 1.00 0.00 H new ATOM 0 HG2 MET A 35 37.923 2.194 -7.277 1.00 0.00 H new ATOM 0 HG3 MET A 35 37.731 3.936 -7.261 1.00 0.00 H new ATOM 0 HE1 MET A 35 38.118 5.360 -10.297 1.00 0.00 H new ATOM 0 HE2 MET A 35 38.721 5.423 -8.624 1.00 0.00 H new ATOM 0 HE3 MET A 35 39.844 5.082 -9.962 1.00 0.00 H new ATOM 572 N PHE A 36 42.175 2.287 -5.464 1.00 0.00 N ATOM 573 CA PHE A 36 43.496 2.593 -4.839 1.00 0.00 C ATOM 574 C PHE A 36 44.275 1.295 -4.617 1.00 0.00 C ATOM 575 O PHE A 36 43.964 0.516 -3.740 1.00 0.00 O ATOM 576 CB PHE A 36 43.296 3.311 -3.500 1.00 0.00 C ATOM 577 CG PHE A 36 44.360 4.373 -3.345 1.00 0.00 C ATOM 578 CD1 PHE A 36 44.265 5.571 -4.063 1.00 0.00 C ATOM 579 CD2 PHE A 36 45.445 4.155 -2.489 1.00 0.00 C ATOM 580 CE1 PHE A 36 45.255 6.551 -3.923 1.00 0.00 C ATOM 581 CE2 PHE A 36 46.433 5.133 -2.348 1.00 0.00 C ATOM 582 CZ PHE A 36 46.339 6.332 -3.066 1.00 0.00 C ATOM 0 H PHE A 36 41.423 2.071 -4.809 1.00 0.00 H new ATOM 0 HA PHE A 36 44.059 3.244 -5.507 1.00 0.00 H new ATOM 0 HB2 PHE A 36 42.305 3.763 -3.460 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.354 2.597 -2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 36 43.428 5.739 -4.725 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.519 3.230 -1.937 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.182 7.476 -4.476 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.269 4.964 -1.685 1.00 0.00 H new ATOM 0 HZ PHE A 36 47.103 7.087 -2.958 1.00 0.00 H new ATOM 592 N PRO A 37 45.287 1.054 -5.406 1.00 0.00 N ATOM 593 CA PRO A 37 46.117 -0.177 -5.296 1.00 0.00 C ATOM 594 C PRO A 37 47.179 -0.027 -4.214 1.00 0.00 C ATOM 595 O PRO A 37 47.514 -0.968 -3.515 1.00 0.00 O ATOM 596 CB PRO A 37 46.772 -0.253 -6.663 1.00 0.00 C ATOM 597 CG PRO A 37 47.010 1.173 -7.003 1.00 0.00 C ATOM 598 CD PRO A 37 45.777 1.923 -6.493 1.00 0.00 C ATOM 0 HA PRO A 37 45.540 -1.062 -5.029 1.00 0.00 H new ATOM 0 HB2 PRO A 37 47.702 -0.821 -6.633 1.00 0.00 H new ATOM 0 HB3 PRO A 37 46.125 -0.739 -7.393 1.00 0.00 H new ATOM 0 HG2 PRO A 37 47.919 1.543 -6.529 1.00 0.00 H new ATOM 0 HG3 PRO A 37 47.134 1.305 -8.078 1.00 0.00 H new ATOM 0 HD2 PRO A 37 46.032 2.919 -6.130 1.00 0.00 H new ATOM 0 HD3 PRO A 37 45.030 2.051 -7.276 1.00 0.00 H new ATOM 606 N SER A 38 47.713 1.157 -4.077 1.00 0.00 N ATOM 607 CA SER A 38 48.753 1.388 -3.049 1.00 0.00 C ATOM 608 C SER A 38 49.949 0.481 -3.353 1.00 0.00 C ATOM 609 O SER A 38 50.339 -0.355 -2.556 1.00 0.00 O ATOM 610 CB SER A 38 48.150 1.069 -1.686 1.00 0.00 C ATOM 611 OG SER A 38 47.987 2.273 -0.945 1.00 0.00 O ATOM 0 H SER A 38 47.469 1.973 -4.638 1.00 0.00 H new ATOM 0 HA SER A 38 49.096 2.423 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 38 47.188 0.573 -1.810 1.00 0.00 H new ATOM 0 HB3 SER A 38 48.797 0.380 -1.143 1.00 0.00 H new ATOM 0 HG SER A 38 47.404 2.885 -1.440 1.00 0.00 H new ATOM 617 N ALA A 39 50.528 0.637 -4.513 1.00 0.00 N ATOM 618 CA ALA A 39 51.695 -0.205 -4.893 1.00 0.00 C ATOM 619 C ALA A 39 52.892 0.197 -4.032 1.00 0.00 C ATOM 620 O ALA A 39 53.640 1.097 -4.377 1.00 0.00 O ATOM 621 CB ALA A 39 52.030 0.013 -6.372 1.00 0.00 C ATOM 0 H ALA A 39 50.240 1.316 -5.217 1.00 0.00 H new ATOM 0 HA ALA A 39 51.459 -1.257 -4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 39 52.885 -0.605 -6.646 1.00 0.00 H new ATOM 0 HB2 ALA A 39 51.171 -0.263 -6.984 1.00 0.00 H new ATOM 0 HB3 ALA A 39 52.272 1.062 -6.539 1.00 0.00 H new ATOM 627 N GLU A 40 53.036 -0.417 -2.887 1.00 0.00 N ATOM 628 CA GLU A 40 54.130 -0.038 -1.944 1.00 0.00 C ATOM 629 C GLU A 40 53.789 1.312 -1.305 1.00 0.00 C ATOM 630 O GLU A 40 52.689 1.784 -1.522 1.00 0.00 O ATOM 631 CB GLU A 40 55.467 0.057 -2.693 1.00 0.00 C ATOM 632 CG GLU A 40 56.575 -0.589 -1.856 1.00 0.00 C ATOM 633 CD GLU A 40 56.461 -2.105 -1.947 1.00 0.00 C ATOM 634 OE1 GLU A 40 57.009 -2.667 -2.875 1.00 0.00 O ATOM 635 OE2 GLU A 40 55.827 -2.686 -1.088 1.00 0.00 O ATOM 636 OXT GLU A 40 54.626 1.849 -0.608 1.00 0.00 O ATOM 0 H GLU A 40 52.435 -1.174 -2.561 1.00 0.00 H new ATOM 0 HA GLU A 40 54.223 -0.799 -1.169 1.00 0.00 H new ATOM 0 HB2 GLU A 40 55.390 -0.442 -3.659 1.00 0.00 H new ATOM 0 HB3 GLU A 40 55.710 1.101 -2.892 1.00 0.00 H new ATOM 0 HG2 GLU A 40 57.552 -0.265 -2.214 1.00 0.00 H new ATOM 0 HG3 GLU A 40 56.494 -0.269 -0.817 1.00 0.00 H new TER 643 GLU A 40