USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 367 hydrogens (15 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 50 AAR HA : A 50 AAR CA : A 50 AAR N :(H bumps) USER MOD NoAdj-H: A 50 AAR H2 : A 50 AAR NT : A 50 AAR C :(H bumps) USER MOD NoAdj-H: A 50 AAR H2 : A 50 AAR N : A 49 ARG C :(H bumps) USER MOD NoAdj-H: A 50 AAR H : A 50 AAR N : A 49 ARG C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 152:sc= 0.0703 (180deg=0) USER MOD Single : A 1 SER OG : rot 150:sc= 0.06 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0773 X(o=-0.077,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0119 X(o=-0.012,f=0) USER MOD Single : A 11 SER OG : rot 49:sc= 0.815 USER MOD Single : A 12 HIS : +bothHN:sc= -3.09! C(o=-3.1!,f=-6.6!) USER MOD Single : A 13 SER OG : rot 170:sc= 0.452 USER MOD Single : A 16 ASN :FLIP amide:sc=-0.00474 F(o=-0.81,f=-0.0047) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.39 F(o=-2.1,f=-0.39) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.49) USER MOD Single : A 30 TYR OH : rot 68:sc= -0.289 USER MOD Single : A 31 THR OG1 : rot -30:sc= 0.55 USER MOD Single : A 35 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.5!) USER MOD Single : A 36 ASN :FLIP amide:sc= -2.82! F(o=-3.7,f=-2.8!) USER MOD Single : A 41 SER OG : rot -27:sc= 0.0769 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.932 -4.370 2.427 1.00 0.00 N ATOM 2 CA SER A 1 9.405 -4.839 1.132 1.00 0.00 C ATOM 3 C SER A 1 8.621 -6.135 1.306 1.00 0.00 C ATOM 4 O SER A 1 9.189 -7.224 1.252 1.00 0.00 O ATOM 5 CB SER A 1 10.562 -5.047 0.164 1.00 0.00 C ATOM 6 OG SER A 1 11.388 -3.897 0.113 1.00 0.00 O ATOM 0 H1 SER A 1 10.800 -3.819 2.270 1.00 0.00 H new ATOM 0 H2 SER A 1 9.222 -3.771 2.894 1.00 0.00 H new ATOM 0 H3 SER A 1 10.146 -5.189 3.032 1.00 0.00 H new ATOM 0 HA SER A 1 8.726 -4.086 0.731 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.151 -5.910 0.474 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.175 -5.267 -0.831 1.00 0.00 H new ATOM 0 HG SER A 1 12.309 -4.165 -0.086 1.00 0.00 H new ATOM 14 N TYR A 2 7.311 -6.007 1.533 1.00 0.00 N ATOM 15 CA TYR A 2 6.426 -7.162 1.655 1.00 0.00 C ATOM 16 C TYR A 2 6.475 -8.009 0.383 1.00 0.00 C ATOM 17 O TYR A 2 6.294 -9.224 0.423 1.00 0.00 O ATOM 18 CB TYR A 2 4.995 -6.692 1.940 1.00 0.00 C ATOM 19 CG TYR A 2 4.069 -7.782 2.439 1.00 0.00 C ATOM 20 CD1 TYR A 2 3.077 -8.310 1.624 1.00 0.00 C ATOM 21 CD2 TYR A 2 4.187 -8.275 3.733 1.00 0.00 C ATOM 22 CE1 TYR A 2 2.229 -9.300 2.083 1.00 0.00 C ATOM 23 CE2 TYR A 2 3.343 -9.266 4.198 1.00 0.00 C ATOM 24 CZ TYR A 2 2.367 -9.775 3.371 1.00 0.00 C ATOM 25 OH TYR A 2 1.526 -10.763 3.835 1.00 0.00 O ATOM 0 H TYR A 2 6.840 -5.108 1.636 1.00 0.00 H new ATOM 0 HA TYR A 2 6.763 -7.781 2.486 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.028 -5.893 2.680 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.577 -6.265 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.966 -7.941 0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.950 -7.878 4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.462 -9.700 1.437 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.449 -9.639 5.206 1.00 0.00 H new ATOM 0 HH TYR A 2 1.759 -10.983 4.761 1.00 0.00 H new ATOM 35 N GLN A 3 6.721 -7.352 -0.746 1.00 0.00 N ATOM 36 CA GLN A 3 6.953 -8.048 -1.999 1.00 0.00 C ATOM 37 C GLN A 3 8.015 -7.304 -2.801 1.00 0.00 C ATOM 38 O GLN A 3 7.720 -6.700 -3.834 1.00 0.00 O ATOM 39 CB GLN A 3 5.663 -8.186 -2.809 1.00 0.00 C ATOM 40 CG GLN A 3 5.748 -9.263 -3.879 1.00 0.00 C ATOM 41 CD GLN A 3 4.484 -9.385 -4.702 1.00 0.00 C ATOM 42 OE1 GLN A 3 3.557 -10.107 -4.336 1.00 0.00 O ATOM 43 NE2 GLN A 3 4.451 -8.708 -5.831 1.00 0.00 N ATOM 0 H GLN A 3 6.764 -6.335 -0.815 1.00 0.00 H new ATOM 0 HA GLN A 3 7.305 -9.055 -1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.839 -8.416 -2.134 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.432 -7.231 -3.280 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.585 -9.043 -4.541 1.00 0.00 H new ATOM 0 HG3 GLN A 3 5.959 -10.221 -3.405 1.00 0.00 H new ATOM 0 HE21 GLN A 3 5.242 -8.121 -6.097 1.00 0.00 H new ATOM 0 HE22 GLN A 3 3.635 -8.771 -6.440 1.00 0.00 H new ATOM 52 N ARG A 4 9.244 -7.354 -2.276 1.00 0.00 N ATOM 53 CA ARG A 4 10.429 -6.694 -2.832 1.00 0.00 C ATOM 54 C ARG A 4 10.195 -5.241 -3.275 1.00 0.00 C ATOM 55 O ARG A 4 9.143 -4.648 -3.028 1.00 0.00 O ATOM 56 CB ARG A 4 11.055 -7.551 -3.941 1.00 0.00 C ATOM 57 CG ARG A 4 10.185 -7.818 -5.162 1.00 0.00 C ATOM 58 CD ARG A 4 10.443 -6.812 -6.271 1.00 0.00 C ATOM 59 NE ARG A 4 9.918 -7.275 -7.553 1.00 0.00 N ATOM 60 CZ ARG A 4 10.672 -7.500 -8.629 1.00 0.00 C ATOM 61 NH1 ARG A 4 11.992 -7.352 -8.568 1.00 0.00 N ATOM 62 NH2 ARG A 4 10.107 -7.893 -9.762 1.00 0.00 N ATOM 0 H ARG A 4 9.447 -7.874 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 4 11.145 -6.612 -2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 4 11.971 -7.063 -4.274 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.343 -8.510 -3.510 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.378 -8.825 -5.533 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.134 -7.780 -4.875 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.982 -5.859 -6.012 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.515 -6.635 -6.359 1.00 0.00 H new ATOM 0 HE ARG A 4 8.914 -7.436 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.433 -7.065 -7.694 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.563 -7.526 -9.395 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.096 -8.023 -9.810 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.683 -8.065 -10.586 1.00 0.00 H new ATOM 76 N ILE A 5 11.219 -4.657 -3.878 1.00 0.00 N ATOM 77 CA ILE A 5 11.198 -3.256 -4.270 1.00 0.00 C ATOM 78 C ILE A 5 10.828 -3.119 -5.739 1.00 0.00 C ATOM 79 O ILE A 5 11.426 -3.767 -6.599 1.00 0.00 O ATOM 80 CB ILE A 5 12.578 -2.601 -4.022 1.00 0.00 C ATOM 81 CG1 ILE A 5 12.895 -2.596 -2.524 1.00 0.00 C ATOM 82 CG2 ILE A 5 12.626 -1.189 -4.587 1.00 0.00 C ATOM 83 CD1 ILE A 5 14.278 -2.081 -2.193 1.00 0.00 C ATOM 0 H ILE A 5 12.087 -5.140 -4.109 1.00 0.00 H new ATOM 0 HA ILE A 5 10.448 -2.748 -3.664 1.00 0.00 H new ATOM 0 HB ILE A 5 13.335 -3.190 -4.540 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.156 -1.983 -2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.793 -3.610 -2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.608 -0.755 -4.398 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.444 -1.221 -5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.861 -0.579 -4.107 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.428 -2.108 -1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.026 -2.708 -2.679 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.379 -1.055 -2.548 1.00 0.00 H new ATOM 95 N ARG A 6 9.827 -2.301 -6.027 1.00 0.00 N ATOM 96 CA ARG A 6 9.410 -2.084 -7.397 1.00 0.00 C ATOM 97 C ARG A 6 9.611 -0.639 -7.834 1.00 0.00 C ATOM 98 O ARG A 6 10.552 -0.333 -8.567 1.00 0.00 O ATOM 99 CB ARG A 6 7.954 -2.489 -7.582 1.00 0.00 C ATOM 100 CG ARG A 6 7.786 -3.925 -8.014 1.00 0.00 C ATOM 101 CD ARG A 6 7.739 -4.882 -6.835 1.00 0.00 C ATOM 102 NE ARG A 6 6.373 -5.097 -6.356 1.00 0.00 N ATOM 103 CZ ARG A 6 5.405 -5.654 -7.099 1.00 0.00 C ATOM 104 NH1 ARG A 6 5.667 -6.093 -8.325 1.00 0.00 N ATOM 105 NH2 ARG A 6 4.185 -5.800 -6.605 1.00 0.00 N ATOM 0 H ARG A 6 9.293 -1.780 -5.331 1.00 0.00 H new ATOM 0 HA ARG A 6 10.040 -2.710 -8.028 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.419 -2.333 -6.645 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.494 -1.837 -8.324 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.868 -4.022 -8.594 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.610 -4.203 -8.671 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.175 -5.837 -7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.350 -4.487 -6.023 1.00 0.00 H new ATOM 0 HE ARG A 6 6.144 -4.807 -5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.609 -6.008 -8.707 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.926 -6.516 -8.885 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.978 -5.488 -5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.452 -6.224 -7.174 1.00 0.00 H new ATOM 119 N SER A 7 8.734 0.245 -7.387 1.00 0.00 N ATOM 120 CA SER A 7 8.758 1.625 -7.839 1.00 0.00 C ATOM 121 C SER A 7 9.803 2.424 -7.067 1.00 0.00 C ATOM 122 O SER A 7 10.573 3.189 -7.647 1.00 0.00 O ATOM 123 CB SER A 7 7.369 2.237 -7.674 1.00 0.00 C ATOM 124 OG SER A 7 6.388 1.417 -8.291 1.00 0.00 O ATOM 0 H SER A 7 7.999 0.032 -6.713 1.00 0.00 H new ATOM 0 HA SER A 7 9.033 1.654 -8.893 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.140 2.354 -6.615 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.349 3.233 -8.116 1.00 0.00 H new ATOM 0 HG SER A 7 5.503 1.822 -8.175 1.00 0.00 H new ATOM 130 N ASP A 8 9.834 2.215 -5.763 1.00 0.00 N ATOM 131 CA ASP A 8 10.791 2.875 -4.887 1.00 0.00 C ATOM 132 C ASP A 8 11.139 1.937 -3.757 1.00 0.00 C ATOM 133 O ASP A 8 10.523 0.877 -3.637 1.00 0.00 O ATOM 134 CB ASP A 8 10.232 4.178 -4.301 1.00 0.00 C ATOM 135 CG ASP A 8 10.080 5.287 -5.322 1.00 0.00 C ATOM 136 OD1 ASP A 8 11.044 6.057 -5.520 1.00 0.00 O ATOM 137 OD2 ASP A 8 8.991 5.411 -5.919 1.00 0.00 O ATOM 0 H ASP A 8 9.197 1.583 -5.279 1.00 0.00 H new ATOM 0 HA ASP A 8 11.673 3.126 -5.476 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.261 3.976 -3.849 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.890 4.519 -3.502 1.00 0.00 H new ATOM 142 N HIS A 9 12.098 2.323 -2.927 1.00 0.00 N ATOM 143 CA HIS A 9 12.509 1.495 -1.800 1.00 0.00 C ATOM 144 C HIS A 9 11.306 1.104 -0.945 1.00 0.00 C ATOM 145 O HIS A 9 11.136 -0.060 -0.585 1.00 0.00 O ATOM 146 CB HIS A 9 13.550 2.229 -0.944 1.00 0.00 C ATOM 147 CG HIS A 9 13.975 1.465 0.276 1.00 0.00 C ATOM 148 ND1 HIS A 9 15.013 0.559 0.277 1.00 0.00 N ATOM 149 CD2 HIS A 9 13.483 1.469 1.537 1.00 0.00 C ATOM 150 CE1 HIS A 9 15.137 0.038 1.484 1.00 0.00 C ATOM 151 NE2 HIS A 9 14.222 0.574 2.266 1.00 0.00 N ATOM 0 H HIS A 9 12.606 3.203 -3.012 1.00 0.00 H new ATOM 0 HA HIS A 9 12.960 0.585 -2.197 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.428 2.438 -1.555 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.141 3.191 -0.635 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.661 2.067 1.901 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.865 -0.702 1.780 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.086 0.358 3.254 1.00 0.00 H new ATOM 160 N ASP A 10 10.471 2.082 -0.636 1.00 0.00 N ATOM 161 CA ASP A 10 9.304 1.844 0.198 1.00 0.00 C ATOM 162 C ASP A 10 8.095 1.490 -0.655 1.00 0.00 C ATOM 163 O ASP A 10 7.120 0.939 -0.156 1.00 0.00 O ATOM 164 CB ASP A 10 8.979 3.073 1.051 1.00 0.00 C ATOM 165 CG ASP A 10 10.053 3.407 2.066 1.00 0.00 C ATOM 166 OD1 ASP A 10 9.876 3.073 3.258 1.00 0.00 O ATOM 167 OD2 ASP A 10 11.066 4.026 1.679 1.00 0.00 O ATOM 0 H ASP A 10 10.579 3.047 -0.949 1.00 0.00 H new ATOM 0 HA ASP A 10 9.537 1.007 0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.831 3.931 0.395 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.037 2.904 1.573 1.00 0.00 H new ATOM 172 N SER A 11 8.159 1.795 -1.946 1.00 0.00 N ATOM 173 CA SER A 11 7.009 1.612 -2.820 1.00 0.00 C ATOM 174 C SER A 11 6.934 0.172 -3.314 1.00 0.00 C ATOM 175 O SER A 11 7.607 -0.218 -4.274 1.00 0.00 O ATOM 176 CB SER A 11 7.053 2.584 -3.999 1.00 0.00 C ATOM 177 OG SER A 11 5.792 2.667 -4.639 1.00 0.00 O ATOM 0 H SER A 11 8.989 2.167 -2.407 1.00 0.00 H new ATOM 0 HA SER A 11 6.110 1.826 -2.242 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.352 3.572 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.807 2.258 -4.715 1.00 0.00 H new ATOM 0 HG SER A 11 5.094 2.816 -3.968 1.00 0.00 H new ATOM 183 N HIS A 12 6.118 -0.614 -2.631 1.00 0.00 N ATOM 184 CA HIS A 12 5.910 -2.007 -2.974 1.00 0.00 C ATOM 185 C HIS A 12 4.465 -2.387 -2.727 1.00 0.00 C ATOM 186 O HIS A 12 3.681 -1.579 -2.239 1.00 0.00 O ATOM 187 CB HIS A 12 6.821 -2.917 -2.142 1.00 0.00 C ATOM 188 CG HIS A 12 6.678 -2.750 -0.650 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.719 -3.406 0.099 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.386 -2.005 0.235 1.00 0.00 C ATOM 191 CE1 HIS A 12 5.849 -3.070 1.371 1.00 0.00 C ATOM 192 NE2 HIS A 12 6.851 -2.226 1.477 1.00 0.00 N ATOM 0 H HIS A 12 5.581 -0.301 -1.822 1.00 0.00 H new ATOM 0 HA HIS A 12 6.152 -2.137 -4.029 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.611 -3.955 -2.400 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.857 -2.723 -2.419 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.020 -4.049 -0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.218 -1.357 0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.236 -3.428 2.185 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.178 -1.803 2.346 1.00 0.00 H new ATOM 201 N SER A 13 4.117 -3.613 -3.065 1.00 0.00 N ATOM 202 CA SER A 13 2.796 -4.126 -2.761 1.00 0.00 C ATOM 203 C SER A 13 2.756 -4.691 -1.348 1.00 0.00 C ATOM 204 O SER A 13 3.785 -5.103 -0.798 1.00 0.00 O ATOM 205 CB SER A 13 2.391 -5.190 -3.778 1.00 0.00 C ATOM 206 OG SER A 13 3.448 -6.105 -4.006 1.00 0.00 O ATOM 0 H SER A 13 4.729 -4.271 -3.549 1.00 0.00 H new ATOM 0 HA SER A 13 2.083 -3.304 -2.821 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.513 -5.726 -3.418 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.110 -4.712 -4.717 1.00 0.00 H new ATOM 0 HG SER A 13 3.117 -6.863 -4.531 1.00 0.00 H new ATOM 212 N CYS A 14 1.578 -4.676 -0.763 1.00 0.00 N ATOM 213 CA CYS A 14 1.365 -5.212 0.562 1.00 0.00 C ATOM 214 C CYS A 14 0.050 -5.968 0.593 1.00 0.00 C ATOM 215 O CYS A 14 -0.684 -5.969 -0.395 1.00 0.00 O ATOM 216 CB CYS A 14 1.358 -4.087 1.592 1.00 0.00 C ATOM 217 SG CYS A 14 0.109 -2.797 1.289 1.00 0.00 S ATOM 0 H CYS A 14 0.739 -4.290 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 14 2.177 -5.896 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.187 -4.516 2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.344 -3.623 1.612 1.00 0.00 H new ATOM 222 N ALA A 15 -0.232 -6.623 1.715 1.00 0.00 N ATOM 223 CA ALA A 15 -1.475 -7.371 1.891 1.00 0.00 C ATOM 224 C ALA A 15 -1.701 -8.381 0.766 1.00 0.00 C ATOM 225 O ALA A 15 -2.841 -8.685 0.430 1.00 0.00 O ATOM 226 CB ALA A 15 -2.658 -6.416 1.977 1.00 0.00 C ATOM 0 H ALA A 15 0.389 -6.651 2.524 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.389 -7.929 2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.577 -6.987 2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.523 -5.745 2.826 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.721 -5.832 1.059 1.00 0.00 H new ATOM 232 N ASN A 16 -0.611 -8.875 0.177 1.00 0.00 N ATOM 233 CA ASN A 16 -0.678 -9.858 -0.905 1.00 0.00 C ATOM 234 C ASN A 16 -1.411 -9.281 -2.108 1.00 0.00 C ATOM 235 O ASN A 16 -2.468 -9.780 -2.491 1.00 0.00 O ATOM 236 CB ASN A 16 -1.356 -11.156 -0.437 1.00 0.00 C ATOM 237 CG ASN A 16 -0.554 -11.927 0.606 1.00 0.00 C ATOM 238 OD1 ASN A 16 0.766 -11.941 0.478 1.00 0.00 O flip ATOM 239 ND2 ASN A 16 -1.126 -12.542 1.507 1.00 0.00 N flip ATOM 0 H ASN A 16 0.339 -8.607 0.435 1.00 0.00 H new ATOM 0 HA ASN A 16 0.343 -10.099 -1.200 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.335 -10.915 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.524 -11.799 -1.301 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.143 -12.512 1.579 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.583 -13.081 2.181 1.00 0.00 H new ATOM 246 N ASN A 17 -0.829 -8.221 -2.683 1.00 0.00 N ATOM 247 CA ASN A 17 -1.394 -7.496 -3.834 1.00 0.00 C ATOM 248 C ASN A 17 -2.425 -6.464 -3.387 1.00 0.00 C ATOM 249 O ASN A 17 -2.575 -5.416 -4.014 1.00 0.00 O ATOM 250 CB ASN A 17 -2.034 -8.443 -4.870 1.00 0.00 C ATOM 251 CG ASN A 17 -3.411 -7.960 -5.301 1.00 0.00 C ATOM 252 OD1 ASN A 17 -4.414 -8.275 -4.493 1.00 0.00 O flip ATOM 253 ND2 ASN A 17 -3.565 -7.292 -6.324 1.00 0.00 N flip ATOM 0 H ASN A 17 0.059 -7.836 -2.360 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.556 -6.987 -4.311 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.386 -8.519 -5.743 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.116 -9.444 -4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.764 -7.074 -6.916 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.494 -6.957 -6.579 1.00 0.00 H new ATOM 260 N ARG A 18 -3.119 -6.751 -2.290 1.00 0.00 N ATOM 261 CA ARG A 18 -4.257 -5.956 -1.872 1.00 0.00 C ATOM 262 C ARG A 18 -3.812 -4.684 -1.178 1.00 0.00 C ATOM 263 O ARG A 18 -4.493 -4.193 -0.296 1.00 0.00 O ATOM 264 CB ARG A 18 -5.163 -6.774 -0.946 1.00 0.00 C ATOM 265 CG ARG A 18 -5.840 -7.943 -1.640 1.00 0.00 C ATOM 266 CD ARG A 18 -5.133 -9.267 -1.409 1.00 0.00 C ATOM 267 NE ARG A 18 -5.343 -9.785 -0.063 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.883 -10.974 0.207 1.00 0.00 C ATOM 269 NH1 ARG A 18 -6.311 -11.759 -0.774 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.001 -11.378 1.463 1.00 0.00 N ATOM 0 H ARG A 18 -2.907 -7.536 -1.674 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.818 -5.676 -2.763 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.572 -7.150 -0.111 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.927 -6.119 -0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.868 -8.021 -1.287 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.885 -7.745 -2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.490 -9.997 -2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.065 -9.140 -1.583 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.059 -9.200 0.723 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.228 -11.454 -1.744 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.723 -12.667 -0.558 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.679 -10.780 2.224 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.414 -12.287 1.670 1.00 0.00 H new ATOM 284 N GLY A 19 -2.671 -4.169 -1.589 1.00 0.00 N ATOM 285 CA GLY A 19 -2.117 -2.969 -1.002 1.00 0.00 C ATOM 286 C GLY A 19 -0.933 -2.449 -1.797 1.00 0.00 C ATOM 287 O GLY A 19 -0.125 -3.241 -2.280 1.00 0.00 O ATOM 0 H GLY A 19 -2.105 -4.570 -2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.887 -2.200 -0.952 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.805 -3.175 0.022 1.00 0.00 H new ATOM 291 N TRP A 20 -0.834 -1.133 -1.969 1.00 0.00 N ATOM 292 CA TRP A 20 0.376 -0.544 -2.538 1.00 0.00 C ATOM 293 C TRP A 20 0.889 0.581 -1.657 1.00 0.00 C ATOM 294 O TRP A 20 0.121 1.383 -1.140 1.00 0.00 O ATOM 295 CB TRP A 20 0.194 0.013 -3.956 1.00 0.00 C ATOM 296 CG TRP A 20 1.530 0.244 -4.601 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.215 1.419 -4.659 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.373 -0.737 -5.220 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.425 1.237 -5.265 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.548 -0.078 -5.626 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.254 -2.105 -5.472 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.593 -0.742 -6.262 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.293 -2.760 -6.107 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.449 -2.079 -6.492 1.00 0.00 C ATOM 0 H TRP A 20 -1.564 -0.463 -1.727 1.00 0.00 H new ATOM 0 HA TRP A 20 1.090 -1.366 -2.591 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.391 -0.684 -4.556 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.365 0.948 -3.918 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.852 2.363 -4.279 1.00 0.00 H new ATOM 0 HE1 TRP A 20 4.124 1.963 -5.423 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.365 -2.643 -5.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.487 -0.217 -6.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.209 -3.818 -6.309 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.245 -2.621 -6.981 1.00 0.00 H new ATOM 315 N CYS A 21 2.195 0.644 -1.519 1.00 0.00 N ATOM 316 CA CYS A 21 2.837 1.692 -0.754 1.00 0.00 C ATOM 317 C CYS A 21 2.978 2.958 -1.588 1.00 0.00 C ATOM 318 O CYS A 21 3.929 3.118 -2.360 1.00 0.00 O ATOM 319 CB CYS A 21 4.192 1.201 -0.285 1.00 0.00 C ATOM 320 SG CYS A 21 4.121 -0.433 0.516 1.00 0.00 S ATOM 0 H CYS A 21 2.841 -0.028 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 21 2.223 1.937 0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.869 1.152 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.612 1.924 0.414 1.00 0.00 H new ATOM 325 N ARG A 22 2.013 3.845 -1.431 1.00 0.00 N ATOM 326 CA ARG A 22 1.996 5.112 -2.141 1.00 0.00 C ATOM 327 C ARG A 22 2.045 6.250 -1.128 1.00 0.00 C ATOM 328 O ARG A 22 1.706 6.056 0.041 1.00 0.00 O ATOM 329 CB ARG A 22 0.716 5.238 -2.975 1.00 0.00 C ATOM 330 CG ARG A 22 0.486 4.128 -3.978 1.00 0.00 C ATOM 331 CD ARG A 22 -0.792 4.372 -4.760 1.00 0.00 C ATOM 332 NE ARG A 22 -1.274 3.189 -5.455 1.00 0.00 N ATOM 333 CZ ARG A 22 -0.728 2.677 -6.559 1.00 0.00 C ATOM 334 NH1 ARG A 22 0.311 3.275 -7.134 1.00 0.00 N ATOM 335 NH2 ARG A 22 -1.240 1.579 -7.103 1.00 0.00 N ATOM 0 H ARG A 22 1.218 3.708 -0.807 1.00 0.00 H new ATOM 0 HA ARG A 22 2.859 5.159 -2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.137 5.276 -2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.742 6.188 -3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.332 4.068 -4.663 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.425 3.170 -3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.566 4.725 -4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.620 5.167 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.091 2.715 -5.069 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.695 4.130 -6.731 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.724 2.879 -7.978 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.050 1.128 -6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.824 1.186 -7.947 1.00 0.00 H new ATOM 349 N PRO A 23 2.494 7.443 -1.551 1.00 0.00 N ATOM 350 CA PRO A 23 2.484 8.631 -0.696 1.00 0.00 C ATOM 351 C PRO A 23 1.076 9.184 -0.533 1.00 0.00 C ATOM 352 O PRO A 23 0.787 9.931 0.402 1.00 0.00 O ATOM 353 CB PRO A 23 3.365 9.625 -1.450 1.00 0.00 C ATOM 354 CG PRO A 23 3.278 9.213 -2.879 1.00 0.00 C ATOM 355 CD PRO A 23 3.069 7.722 -2.883 1.00 0.00 C ATOM 0 HA PRO A 23 2.839 8.420 0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.013 10.647 -1.312 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.394 9.591 -1.092 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.454 9.721 -3.380 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.189 9.478 -3.415 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.394 7.415 -3.682 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.007 7.187 -3.034 1.00 0.00 H new ATOM 363 N THR A 24 0.209 8.807 -1.458 1.00 0.00 N ATOM 364 CA THR A 24 -1.172 9.233 -1.439 1.00 0.00 C ATOM 365 C THR A 24 -2.033 8.225 -2.199 1.00 0.00 C ATOM 366 O THR A 24 -1.615 7.681 -3.223 1.00 0.00 O ATOM 367 CB THR A 24 -1.334 10.648 -2.039 1.00 0.00 C ATOM 368 OG1 THR A 24 -2.706 11.052 -1.997 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.826 10.699 -3.470 1.00 0.00 C ATOM 0 H THR A 24 0.447 8.198 -2.241 1.00 0.00 H new ATOM 0 HA THR A 24 -1.504 9.278 -0.402 1.00 0.00 H new ATOM 0 HB THR A 24 -0.738 11.335 -1.438 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.794 11.950 -2.378 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.953 11.707 -3.865 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.230 10.431 -3.491 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.391 9.995 -4.082 1.00 0.00 H new ATOM 377 N CYS A 25 -3.216 7.961 -1.672 1.00 0.00 N ATOM 378 CA CYS A 25 -4.121 6.980 -2.249 1.00 0.00 C ATOM 379 C CYS A 25 -4.982 7.614 -3.333 1.00 0.00 C ATOM 380 O CYS A 25 -5.489 8.730 -3.173 1.00 0.00 O ATOM 381 CB CYS A 25 -4.988 6.390 -1.133 1.00 0.00 C ATOM 382 SG CYS A 25 -4.004 5.695 0.239 1.00 0.00 S ATOM 0 H CYS A 25 -3.576 8.419 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.545 6.182 -2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.648 7.166 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.625 5.609 -1.549 1.00 0.00 H new ATOM 387 N PHE A 26 -5.123 6.902 -4.440 1.00 0.00 N ATOM 388 CA PHE A 26 -5.890 7.379 -5.578 1.00 0.00 C ATOM 389 C PHE A 26 -7.381 7.148 -5.358 1.00 0.00 C ATOM 390 O PHE A 26 -7.784 6.534 -4.368 1.00 0.00 O ATOM 391 CB PHE A 26 -5.418 6.667 -6.844 1.00 0.00 C ATOM 392 CG PHE A 26 -4.012 7.014 -7.226 1.00 0.00 C ATOM 393 CD1 PHE A 26 -3.674 8.316 -7.554 1.00 0.00 C ATOM 394 CD2 PHE A 26 -3.028 6.041 -7.260 1.00 0.00 C ATOM 395 CE1 PHE A 26 -2.382 8.641 -7.906 1.00 0.00 C ATOM 396 CE2 PHE A 26 -1.734 6.361 -7.613 1.00 0.00 C ATOM 397 CZ PHE A 26 -1.409 7.663 -7.937 1.00 0.00 C ATOM 0 H PHE A 26 -4.710 5.979 -4.574 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.730 8.451 -5.690 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.492 5.590 -6.696 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.085 6.923 -7.667 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.432 9.086 -7.534 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.276 5.021 -7.007 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.131 9.661 -8.158 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.975 5.593 -7.636 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.396 7.915 -8.214 1.00 0.00 H new ATOM 407 N SER A 27 -8.194 7.626 -6.298 1.00 0.00 N ATOM 408 CA SER A 27 -9.650 7.561 -6.178 1.00 0.00 C ATOM 409 C SER A 27 -10.183 6.150 -6.454 1.00 0.00 C ATOM 410 O SER A 27 -11.192 5.972 -7.136 1.00 0.00 O ATOM 411 CB SER A 27 -10.282 8.562 -7.141 1.00 0.00 C ATOM 412 OG SER A 27 -9.701 9.846 -6.980 1.00 0.00 O ATOM 0 H SER A 27 -7.866 8.066 -7.158 1.00 0.00 H new ATOM 0 HA SER A 27 -9.919 7.813 -5.152 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.147 8.222 -8.168 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.356 8.618 -6.963 1.00 0.00 H new ATOM 0 HG SER A 27 -10.117 10.474 -7.607 1.00 0.00 H new ATOM 418 N HIS A 28 -9.485 5.157 -5.921 1.00 0.00 N ATOM 419 CA HIS A 28 -9.887 3.761 -6.029 1.00 0.00 C ATOM 420 C HIS A 28 -9.142 2.949 -4.984 1.00 0.00 C ATOM 421 O HIS A 28 -8.907 1.753 -5.153 1.00 0.00 O ATOM 422 CB HIS A 28 -9.612 3.199 -7.434 1.00 0.00 C ATOM 423 CG HIS A 28 -8.181 3.303 -7.887 1.00 0.00 C ATOM 424 ND1 HIS A 28 -7.355 2.211 -8.038 1.00 0.00 N ATOM 425 CD2 HIS A 28 -7.444 4.378 -8.255 1.00 0.00 C ATOM 426 CE1 HIS A 28 -6.179 2.609 -8.481 1.00 0.00 C ATOM 427 NE2 HIS A 28 -6.204 3.918 -8.622 1.00 0.00 N ATOM 0 H HIS A 28 -8.620 5.297 -5.399 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.961 3.695 -5.857 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.910 2.151 -7.455 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.244 3.724 -8.150 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.772 5.407 -8.259 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.336 1.968 -8.693 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -5.429 4.495 -8.950 1.00 0.00 H new ATOM 436 N GLU A 29 -8.763 3.621 -3.906 1.00 0.00 N ATOM 437 CA GLU A 29 -7.950 3.016 -2.864 1.00 0.00 C ATOM 438 C GLU A 29 -8.314 3.596 -1.505 1.00 0.00 C ATOM 439 O GLU A 29 -9.199 4.449 -1.397 1.00 0.00 O ATOM 440 CB GLU A 29 -6.468 3.280 -3.125 1.00 0.00 C ATOM 441 CG GLU A 29 -5.951 2.741 -4.445 1.00 0.00 C ATOM 442 CD GLU A 29 -4.530 3.172 -4.709 1.00 0.00 C ATOM 443 OE1 GLU A 29 -3.639 2.303 -4.752 1.00 0.00 O ATOM 444 OE2 GLU A 29 -4.297 4.388 -4.852 1.00 0.00 O ATOM 0 H GLU A 29 -9.009 4.595 -3.731 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.140 1.943 -2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.294 4.356 -3.094 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.886 2.839 -2.315 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.005 1.652 -4.439 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.592 3.088 -5.255 1.00 0.00 H new ATOM 451 N TYR A 30 -7.616 3.132 -0.481 1.00 0.00 N ATOM 452 CA TYR A 30 -7.781 3.639 0.870 1.00 0.00 C ATOM 453 C TYR A 30 -6.516 3.362 1.674 1.00 0.00 C ATOM 454 O TYR A 30 -5.703 2.523 1.286 1.00 0.00 O ATOM 455 CB TYR A 30 -8.994 2.989 1.541 1.00 0.00 C ATOM 456 CG TYR A 30 -8.887 1.487 1.681 1.00 0.00 C ATOM 457 CD1 TYR A 30 -9.372 0.640 0.693 1.00 0.00 C ATOM 458 CD2 TYR A 30 -8.309 0.920 2.808 1.00 0.00 C ATOM 459 CE1 TYR A 30 -9.286 -0.731 0.825 1.00 0.00 C ATOM 460 CE2 TYR A 30 -8.213 -0.445 2.949 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.705 -1.267 1.955 1.00 0.00 C ATOM 462 OH TYR A 30 -8.614 -2.628 2.087 1.00 0.00 O ATOM 0 H TYR A 30 -6.919 2.392 -0.564 1.00 0.00 H new ATOM 0 HA TYR A 30 -7.951 4.715 0.830 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.128 3.427 2.530 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -9.887 3.227 0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -9.824 1.061 -0.193 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -7.928 1.562 3.588 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.670 -1.378 0.050 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -7.756 -0.870 3.830 1.00 0.00 H new ATOM 0 HH TYR A 30 -7.983 -2.979 1.424 1.00 0.00 H new ATOM 472 N THR A 31 -6.357 4.056 2.790 1.00 0.00 N ATOM 473 CA THR A 31 -5.158 3.932 3.604 1.00 0.00 C ATOM 474 C THR A 31 -5.286 2.800 4.618 1.00 0.00 C ATOM 475 O THR A 31 -6.007 2.916 5.609 1.00 0.00 O ATOM 476 CB THR A 31 -4.868 5.244 4.358 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.880 6.349 3.441 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.521 5.179 5.061 1.00 0.00 C ATOM 0 H THR A 31 -7.046 4.714 3.154 1.00 0.00 H new ATOM 0 HA THR A 31 -4.335 3.710 2.925 1.00 0.00 H new ATOM 0 HB THR A 31 -5.645 5.385 5.109 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.594 6.042 2.555 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.339 6.117 5.586 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.523 4.357 5.777 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.734 5.017 4.325 1.00 0.00 H new ATOM 486 N ASP A 32 -4.596 1.704 4.352 1.00 0.00 N ATOM 487 CA ASP A 32 -4.480 0.623 5.315 1.00 0.00 C ATOM 488 C ASP A 32 -3.316 0.920 6.241 1.00 0.00 C ATOM 489 O ASP A 32 -2.194 1.147 5.780 1.00 0.00 O ATOM 490 CB ASP A 32 -4.248 -0.712 4.613 1.00 0.00 C ATOM 491 CG ASP A 32 -4.219 -1.880 5.576 1.00 0.00 C ATOM 492 OD1 ASP A 32 -3.122 -2.398 5.853 1.00 0.00 O ATOM 493 OD2 ASP A 32 -5.296 -2.286 6.062 1.00 0.00 O ATOM 0 H ASP A 32 -4.106 1.539 3.473 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.408 0.551 5.882 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.036 -0.873 3.877 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.305 -0.672 4.068 1.00 0.00 H new ATOM 498 N TRP A 33 -3.581 0.943 7.535 1.00 0.00 N ATOM 499 CA TRP A 33 -2.576 1.300 8.515 1.00 0.00 C ATOM 500 C TRP A 33 -1.801 0.078 8.992 1.00 0.00 C ATOM 501 O TRP A 33 -0.699 0.199 9.533 1.00 0.00 O ATOM 502 CB TRP A 33 -3.239 2.048 9.666 1.00 0.00 C ATOM 503 CG TRP A 33 -3.589 3.439 9.249 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.806 3.916 8.856 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.671 4.518 9.114 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.697 5.237 8.499 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.392 5.629 8.646 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.303 4.650 9.352 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -2.785 6.858 8.405 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -0.702 5.864 9.109 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.441 6.954 8.638 1.00 0.00 C ATOM 0 H TRP A 33 -4.493 0.716 7.932 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.842 1.960 8.052 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.138 1.519 9.982 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.568 2.077 10.524 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.719 3.340 8.830 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.462 5.830 8.177 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.726 3.815 9.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.354 7.704 8.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.358 5.977 9.285 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -0.939 7.892 8.454 1.00 0.00 H new ATOM 522 N PHE A 34 -2.365 -1.094 8.752 1.00 0.00 N ATOM 523 CA PHE A 34 -1.689 -2.350 9.046 1.00 0.00 C ATOM 524 C PHE A 34 -0.455 -2.486 8.158 1.00 0.00 C ATOM 525 O PHE A 34 0.696 -2.512 8.621 1.00 0.00 O ATOM 526 CB PHE A 34 -2.646 -3.516 8.785 1.00 0.00 C ATOM 527 CG PHE A 34 -2.155 -4.840 9.291 1.00 0.00 C ATOM 528 CD1 PHE A 34 -1.498 -5.720 8.449 1.00 0.00 C ATOM 529 CD2 PHE A 34 -2.357 -5.206 10.612 1.00 0.00 C ATOM 530 CE1 PHE A 34 -1.051 -6.941 8.913 1.00 0.00 C ATOM 531 CE2 PHE A 34 -1.912 -6.425 11.082 1.00 0.00 C ATOM 532 CZ PHE A 34 -1.258 -7.293 10.231 1.00 0.00 C ATOM 0 H PHE A 34 -3.297 -1.203 8.351 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.381 -2.363 10.092 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.606 -3.295 9.252 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.823 -3.593 7.712 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -1.333 -5.448 7.417 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.868 -4.530 11.281 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -0.540 -7.619 8.246 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -2.075 -6.699 12.114 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.908 -8.247 10.597 1.00 0.00 H new ATOM 542 N ASN A 35 -0.704 -2.535 6.867 1.00 0.00 N ATOM 543 CA ASN A 35 0.359 -2.654 5.897 1.00 0.00 C ATOM 544 C ASN A 35 1.032 -1.313 5.675 1.00 0.00 C ATOM 545 O ASN A 35 1.994 -1.207 4.929 1.00 0.00 O ATOM 546 CB ASN A 35 -0.172 -3.215 4.586 1.00 0.00 C ATOM 547 CG ASN A 35 -0.499 -4.688 4.676 1.00 0.00 C ATOM 548 OD1 ASN A 35 0.357 -5.546 4.440 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.739 -4.989 5.003 1.00 0.00 N ATOM 0 H ASN A 35 -1.640 -2.494 6.465 1.00 0.00 H new ATOM 0 HA ASN A 35 1.103 -3.348 6.287 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.067 -2.665 4.295 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.568 -3.058 3.801 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.026 -5.965 5.070 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.412 -4.246 5.189 1.00 0.00 H new ATOM 556 N ASN A 36 0.529 -0.280 6.328 1.00 0.00 N ATOM 557 CA ASN A 36 1.216 1.000 6.332 1.00 0.00 C ATOM 558 C ASN A 36 2.545 0.826 7.043 1.00 0.00 C ATOM 559 O ASN A 36 3.555 1.415 6.665 1.00 0.00 O ATOM 560 CB ASN A 36 0.371 2.065 7.021 1.00 0.00 C ATOM 561 CG ASN A 36 0.853 3.473 6.775 1.00 0.00 C ATOM 562 OD1 ASN A 36 -0.093 4.369 6.612 1.00 0.00 O flip ATOM 563 ND2 ASN A 36 2.046 3.751 6.714 1.00 0.00 N flip ATOM 0 H ASN A 36 -0.343 -0.301 6.857 1.00 0.00 H new ATOM 0 HA ASN A 36 1.385 1.332 5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.660 1.978 6.677 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.366 1.874 8.094 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.747 3.022 6.847 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.337 4.711 6.530 1.00 0.00 H new ATOM 570 N ASP A 37 2.536 -0.036 8.054 1.00 0.00 N ATOM 571 CA ASP A 37 3.750 -0.379 8.772 1.00 0.00 C ATOM 572 C ASP A 37 4.739 -1.069 7.845 1.00 0.00 C ATOM 573 O ASP A 37 5.921 -0.727 7.822 1.00 0.00 O ATOM 574 CB ASP A 37 3.444 -1.284 9.966 1.00 0.00 C ATOM 575 CG ASP A 37 4.705 -1.799 10.636 1.00 0.00 C ATOM 576 OD1 ASP A 37 5.339 -1.034 11.394 1.00 0.00 O ATOM 577 OD2 ASP A 37 5.070 -2.974 10.408 1.00 0.00 O ATOM 0 H ASP A 37 1.698 -0.509 8.392 1.00 0.00 H new ATOM 0 HA ASP A 37 4.192 0.546 9.142 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.848 -0.733 10.693 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.841 -2.129 9.634 1.00 0.00 H new ATOM 582 N VAL A 38 4.253 -2.037 7.064 1.00 0.00 N ATOM 583 CA VAL A 38 5.131 -2.758 6.133 1.00 0.00 C ATOM 584 C VAL A 38 5.642 -1.818 5.040 1.00 0.00 C ATOM 585 O VAL A 38 6.724 -2.005 4.486 1.00 0.00 O ATOM 586 CB VAL A 38 4.443 -3.982 5.471 1.00 0.00 C ATOM 587 CG1 VAL A 38 3.671 -4.796 6.497 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.543 -3.578 4.311 1.00 0.00 C ATOM 0 H VAL A 38 3.278 -2.337 7.054 1.00 0.00 H new ATOM 0 HA VAL A 38 5.963 -3.131 6.730 1.00 0.00 H new ATOM 0 HB VAL A 38 5.235 -4.608 5.061 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.199 -5.647 6.006 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.355 -5.154 7.266 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.905 -4.171 6.955 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.084 -4.468 3.880 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.764 -2.906 4.672 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.136 -3.071 3.550 1.00 0.00 H new ATOM 598 N CYS A 39 4.846 -0.812 4.745 1.00 0.00 N ATOM 599 CA CYS A 39 5.167 0.169 3.721 1.00 0.00 C ATOM 600 C CYS A 39 6.220 1.179 4.175 1.00 0.00 C ATOM 601 O CYS A 39 6.729 1.949 3.361 1.00 0.00 O ATOM 602 CB CYS A 39 3.895 0.894 3.295 1.00 0.00 C ATOM 603 SG CYS A 39 2.794 -0.124 2.258 1.00 0.00 S ATOM 0 H CYS A 39 3.953 -0.648 5.209 1.00 0.00 H new ATOM 0 HA CYS A 39 5.595 -0.371 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.352 1.212 4.185 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.166 1.796 2.747 1.00 0.00 H new ATOM 608 N GLY A 40 6.541 1.183 5.464 1.00 0.00 N ATOM 609 CA GLY A 40 7.582 2.067 5.960 1.00 0.00 C ATOM 610 C GLY A 40 7.192 3.527 5.896 1.00 0.00 C ATOM 611 O GLY A 40 6.357 3.992 6.673 1.00 0.00 O ATOM 0 H GLY A 40 6.102 0.594 6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.815 1.803 6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.491 1.913 5.378 1.00 0.00 H new ATOM 615 N SER A 41 7.790 4.247 4.961 1.00 0.00 N ATOM 616 CA SER A 41 7.567 5.677 4.833 1.00 0.00 C ATOM 617 C SER A 41 6.317 5.963 4.001 1.00 0.00 C ATOM 618 O SER A 41 5.833 7.096 3.953 1.00 0.00 O ATOM 619 CB SER A 41 8.801 6.323 4.205 1.00 0.00 C ATOM 620 OG SER A 41 8.701 7.740 4.177 1.00 0.00 O ATOM 0 H SER A 41 8.438 3.860 4.275 1.00 0.00 H new ATOM 0 HA SER A 41 7.403 6.104 5.822 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.689 6.033 4.767 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.930 5.948 3.190 1.00 0.00 H new ATOM 0 HG SER A 41 7.757 8.001 4.144 1.00 0.00 H new ATOM 626 N TYR A 42 5.797 4.931 3.357 1.00 0.00 N ATOM 627 CA TYR A 42 4.572 5.048 2.582 1.00 0.00 C ATOM 628 C TYR A 42 3.398 4.481 3.346 1.00 0.00 C ATOM 629 O TYR A 42 3.560 3.901 4.418 1.00 0.00 O ATOM 630 CB TYR A 42 4.696 4.310 1.255 1.00 0.00 C ATOM 631 CG TYR A 42 5.476 5.045 0.198 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.222 6.376 -0.079 1.00 0.00 C ATOM 633 CD2 TYR A 42 6.446 4.398 -0.542 1.00 0.00 C ATOM 634 CE1 TYR A 42 5.918 7.043 -1.063 1.00 0.00 C ATOM 635 CE2 TYR A 42 7.150 5.054 -1.526 1.00 0.00 C ATOM 636 CZ TYR A 42 6.882 6.380 -1.785 1.00 0.00 C ATOM 637 OH TYR A 42 7.580 7.047 -2.768 1.00 0.00 O ATOM 0 H TYR A 42 6.207 3.997 3.356 1.00 0.00 H new ATOM 0 HA TYR A 42 4.406 6.109 2.393 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.172 3.346 1.434 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.696 4.106 0.873 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.466 6.901 0.485 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.656 3.357 -0.345 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.707 8.083 -1.266 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.908 4.532 -2.092 1.00 0.00 H new ATOM 0 HH TYR A 42 8.225 6.437 -3.183 1.00 0.00 H new ATOM 647 N ARG A 43 2.224 4.645 2.774 1.00 0.00 N ATOM 648 CA ARG A 43 1.007 4.131 3.359 1.00 0.00 C ATOM 649 C ARG A 43 0.390 3.116 2.410 1.00 0.00 C ATOM 650 O ARG A 43 0.493 3.268 1.190 1.00 0.00 O ATOM 651 CB ARG A 43 0.048 5.288 3.641 1.00 0.00 C ATOM 652 CG ARG A 43 -0.409 6.031 2.400 1.00 0.00 C ATOM 653 CD ARG A 43 -0.714 7.486 2.705 1.00 0.00 C ATOM 654 NE ARG A 43 0.463 8.214 3.171 1.00 0.00 N ATOM 655 CZ ARG A 43 0.404 9.311 3.921 1.00 0.00 C ATOM 656 NH1 ARG A 43 -0.772 9.832 4.252 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.521 9.895 4.327 1.00 0.00 N ATOM 0 H ARG A 43 2.088 5.138 1.891 1.00 0.00 H new ATOM 0 HA ARG A 43 1.221 3.633 4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.827 4.901 4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.535 5.993 4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.364 5.973 1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.298 5.549 1.993 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.105 7.968 1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.495 7.540 3.463 1.00 0.00 H new ATOM 0 HE ARG A 43 1.383 7.861 2.906 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.634 9.391 3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.813 10.673 4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.426 9.504 4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.477 10.736 4.902 1.00 0.00 H new ATOM 671 N CYS A 44 -0.229 2.078 2.956 1.00 0.00 N ATOM 672 CA CYS A 44 -0.771 1.018 2.124 1.00 0.00 C ATOM 673 C CYS A 44 -2.079 1.446 1.498 1.00 0.00 C ATOM 674 O CYS A 44 -3.145 1.329 2.103 1.00 0.00 O ATOM 675 CB CYS A 44 -0.974 -0.267 2.920 1.00 0.00 C ATOM 676 SG CYS A 44 -1.654 -1.654 1.956 1.00 0.00 S ATOM 0 H CYS A 44 -0.366 1.950 3.959 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.046 0.820 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.017 -0.571 3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.642 -0.060 3.756 1.00 0.00 H new ATOM 681 N CYS A 45 -1.986 1.966 0.297 1.00 0.00 N ATOM 682 CA CYS A 45 -3.152 2.307 -0.473 1.00 0.00 C ATOM 683 C CYS A 45 -3.736 1.047 -1.088 1.00 0.00 C ATOM 684 O CYS A 45 -3.369 0.638 -2.189 1.00 0.00 O ATOM 685 CB CYS A 45 -2.783 3.336 -1.534 1.00 0.00 C ATOM 686 SG CYS A 45 -2.174 4.894 -0.808 1.00 0.00 S ATOM 0 H CYS A 45 -1.101 2.163 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.911 2.752 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.018 2.920 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.655 3.544 -2.154 1.00 0.00 H new ATOM 691 N ARG A 46 -4.613 0.407 -0.331 1.00 0.00 N ATOM 692 CA ARG A 46 -5.276 -0.797 -0.785 1.00 0.00 C ATOM 693 C ARG A 46 -6.356 -0.434 -1.777 1.00 0.00 C ATOM 694 O ARG A 46 -7.145 0.475 -1.526 1.00 0.00 O ATOM 695 CB ARG A 46 -5.906 -1.549 0.388 1.00 0.00 C ATOM 696 CG ARG A 46 -4.920 -1.962 1.467 1.00 0.00 C ATOM 697 CD ARG A 46 -5.560 -2.876 2.508 1.00 0.00 C ATOM 698 NE ARG A 46 -5.741 -4.242 2.026 1.00 0.00 N ATOM 699 CZ ARG A 46 -6.309 -5.215 2.746 1.00 0.00 C ATOM 700 NH1 ARG A 46 -6.795 -4.958 3.954 1.00 0.00 N ATOM 701 NH2 ARG A 46 -6.391 -6.445 2.259 1.00 0.00 N ATOM 0 H ARG A 46 -4.881 0.707 0.606 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.533 -1.441 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.675 -0.920 0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.405 -2.440 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.073 -2.473 1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.527 -1.072 1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.938 -2.891 3.403 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.528 -2.467 2.799 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.415 -4.467 1.086 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.736 -4.015 4.337 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.227 -5.704 4.499 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.020 -6.652 1.332 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.825 -7.184 2.812 1.00 0.00 H new ATOM 715 N PRO A 47 -6.396 -1.122 -2.922 1.00 0.00 N ATOM 716 CA PRO A 47 -7.462 -0.939 -3.899 1.00 0.00 C ATOM 717 C PRO A 47 -8.814 -1.136 -3.237 1.00 0.00 C ATOM 718 O PRO A 47 -9.011 -2.126 -2.525 1.00 0.00 O ATOM 719 CB PRO A 47 -7.207 -2.039 -4.931 1.00 0.00 C ATOM 720 CG PRO A 47 -5.767 -2.390 -4.781 1.00 0.00 C ATOM 721 CD PRO A 47 -5.411 -2.131 -3.347 1.00 0.00 C ATOM 0 HA PRO A 47 -7.470 0.058 -4.341 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.844 -2.905 -4.749 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.424 -1.690 -5.940 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.593 -3.434 -5.041 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.150 -1.789 -5.448 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.482 -3.038 -2.746 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.390 -1.762 -3.248 1.00 0.00 H new ATOM 729 N GLY A 48 -9.736 -0.207 -3.462 1.00 0.00 N ATOM 730 CA GLY A 48 -11.028 -0.250 -2.793 1.00 0.00 C ATOM 731 C GLY A 48 -11.949 -1.342 -3.311 1.00 0.00 C ATOM 732 O GLY A 48 -13.147 -1.130 -3.498 1.00 0.00 O ATOM 0 H GLY A 48 -9.613 0.580 -4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.869 -0.398 -1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.521 0.715 -2.912 1.00 0.00 H new ATOM 736 N ARG A 49 -11.371 -2.503 -3.549 1.00 0.00 N ATOM 737 CA ARG A 49 -12.112 -3.696 -3.916 1.00 0.00 C ATOM 738 C ARG A 49 -11.258 -4.932 -3.668 1.00 0.00 C ATOM 739 O ARG A 49 -11.774 -6.042 -3.559 1.00 0.00 O ATOM 740 CB ARG A 49 -12.541 -3.677 -5.388 1.00 0.00 C ATOM 741 CG ARG A 49 -11.392 -3.708 -6.381 1.00 0.00 C ATOM 742 CD ARG A 49 -10.746 -2.348 -6.575 1.00 0.00 C ATOM 743 NE ARG A 49 -9.615 -2.415 -7.496 1.00 0.00 N ATOM 744 CZ ARG A 49 -9.313 -1.463 -8.377 1.00 0.00 C ATOM 745 NH1 ARG A 49 -10.048 -0.358 -8.444 1.00 0.00 N ATOM 746 NH2 ARG A 49 -8.271 -1.611 -9.184 1.00 0.00 N ATOM 0 H ARG A 49 -10.363 -2.647 -3.493 1.00 0.00 H new ATOM 0 HA ARG A 49 -13.010 -3.722 -3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -13.189 -4.533 -5.575 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.136 -2.782 -5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.639 -4.417 -6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.757 -4.072 -7.341 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.486 -1.645 -6.957 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.409 -1.964 -5.612 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.019 -3.242 -7.463 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.846 -0.237 -7.820 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.815 0.370 -9.120 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.700 -2.455 -9.130 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.041 -0.881 -9.858 1.00 0.00 H new HETATM 760 N AAR A 50 -9.945 -4.700 -3.558 1.00 0.00 N HETATM 761 CA AAR A 50 -8.937 -5.742 -3.457 1.00 0.00 C HETATM 762 CB AAR A 50 -8.766 -6.221 -2.010 1.00 0.00 C HETATM 763 CG AAR A 50 -9.427 -5.344 -0.952 1.00 0.00 C HETATM 764 CD AAR A 50 -9.319 -5.978 0.428 1.00 0.00 C HETATM 765 NE AAR A 50 -9.666 -5.051 1.504 1.00 0.00 N HETATM 766 CZ AAR A 50 -10.133 -5.425 2.696 1.00 0.00 C HETATM 767 NH1 AAR A 50 -10.402 -4.504 3.610 1.00 0.00 N HETATM 768 NH2 AAR A 50 -10.313 -6.712 2.979 1.00 0.00 N HETATM 769 C AAR A 50 -9.218 -6.912 -4.408 1.00 0.00 C HETATM 770 O AAR A 50 -8.880 -6.844 -5.589 1.00 0.00 O HETATM 771 NT AAR A 50 -9.837 -7.975 -3.910 1.00 0.00 N HETATM 0 HH22 AAR A 50 -10.671 -6.988 3.894 1.00 0.00 H new HETATM 0 HH21 AAR A 50 -10.093 -7.423 2.282 1.00 0.00 H new HETATM 0 HH12 AAR A 50 -10.759 -4.782 4.524 1.00 0.00 H new HETATM 0 HH11 AAR A 50 -10.252 -3.517 3.399 1.00 0.00 H new HETATM 0 HG3 AAR A 50 -8.955 -4.361 -0.943 1.00 0.00 H new HETATM 0 HG2 AAR A 50 -10.476 -5.191 -1.205 1.00 0.00 H new HETATM 0 HE AAR A 50 -9.543 -4.053 1.332 1.00 0.00 H new HETATM 0 HD3 AAR A 50 -9.976 -6.847 0.477 1.00 0.00 H new HETATM 0 HD2 AAR A 50 -8.302 -6.339 0.579 1.00 0.00 H new HETATM 0 HB3 AAR A 50 -9.172 -7.229 -1.928 1.00 0.00 H new HETATM 0 HB2 AAR A 50 -7.701 -6.287 -1.790 1.00 0.00 H new HETATM 0 HA AAR A 50 -7.992 -5.300 -3.771 1.00 0.00 H new HETATM 0 H AAR A 50 -9.903 -8.660 -3.158 1.00 0.00 H new TER 787 AAR A 50