USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 485 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 50 THR OG1 : rot 180:sc= -0.0695 USER MOD Set 1.2: A 52 ASN : amide:sc= -0.12 K(o=-0.19,f=-2.4!) USER MOD Set 2.1: A 9 ASN : amide:sc= -1.96! C(o=-3!,f=-7.7!) USER MOD Set 2.2: A 11 SER OG : rot 98:sc= -1.03! USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.936 X(o=-0.94,f=-0.46) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -2.09 X(o=-2.1,f=-2.5) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -1.39 F(o=-2.7!,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= -0.16 K(o=-0.16,f=-2.5!) USER MOD Single : A 32 ASN :FLIP amide:sc= -1.47 F(o=-2.8!,f=-1.5) USER MOD Single : A 34 ASN : amide:sc= 0.933 K(o=0.93,f=0) USER MOD Single : A 38 SER OG : rot 171:sc= -0.55 USER MOD Single : A 40 SER OG : rot 180:sc= 0.00707 USER MOD Single : A 41 ASN :FLIP amide:sc= -2.52! C(o=-3.1!,f=-2.5!) USER MOD Single : A 43 LYS NZ :NH3+ -112:sc= -0.168 (180deg=-0.782) USER MOD Single : A 46 ASN : amide:sc= -0.285 X(o=-0.29,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -172:sc= -0.685 (180deg=-0.696) USER MOD Single : A 55 SER OG : rot -177:sc= -0.687 USER MOD Single : A 56 SER OG : rot 180:sc= -0.271 USER MOD Single : A 57 GLN :FLIP amide:sc= -2.35 F(o=-3.3!,f=-2.3) USER MOD Single : A 59 SER OG : rot 180:sc= -0.177 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 1.18 K(o=1.2,f=-0.074) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 4.805 6.740 -11.288 1.00 0.00 N ATOM 2 CA GLY A -1 4.888 5.450 -10.547 1.00 0.00 C ATOM 3 C GLY A -1 5.419 5.704 -9.137 1.00 0.00 C ATOM 4 O GLY A -1 4.719 5.491 -8.149 1.00 0.00 O ATOM 0 H1 GLY A -1 4.444 6.567 -12.248 1.00 0.00 H new ATOM 0 H2 GLY A -1 4.163 7.387 -10.788 1.00 0.00 H new ATOM 0 H3 GLY A -1 5.751 7.168 -11.347 1.00 0.00 H new ATOM 0 HA2 GLY A -1 3.904 4.983 -10.498 1.00 0.00 H new ATOM 0 HA3 GLY A -1 5.544 4.757 -11.074 1.00 0.00 H new ATOM 10 N SER A 0 6.659 6.163 -9.049 1.00 0.00 N ATOM 11 CA SER A 0 7.261 6.441 -7.757 1.00 0.00 C ATOM 12 C SER A 0 6.593 7.661 -7.124 1.00 0.00 C ATOM 13 O SER A 0 5.940 8.450 -7.807 1.00 0.00 O ATOM 14 CB SER A 0 8.753 6.703 -7.934 1.00 0.00 C ATOM 15 OG SER A 0 8.938 7.763 -8.863 1.00 0.00 O ATOM 0 H SER A 0 7.262 6.349 -9.850 1.00 0.00 H new ATOM 0 HA SER A 0 7.121 5.580 -7.103 1.00 0.00 H new ATOM 0 HB2 SER A 0 9.205 6.961 -6.976 1.00 0.00 H new ATOM 0 HB3 SER A 0 9.252 5.802 -8.289 1.00 0.00 H new ATOM 0 HG SER A 0 9.896 7.934 -8.977 1.00 0.00 H new ATOM 21 N MET A 1 6.762 7.810 -5.822 1.00 0.00 N ATOM 22 CA MET A 1 6.172 8.937 -5.119 1.00 0.00 C ATOM 23 C MET A 1 6.969 10.206 -5.415 1.00 0.00 C ATOM 24 O MET A 1 8.158 10.148 -5.726 1.00 0.00 O ATOM 25 CB MET A 1 6.170 8.665 -3.619 1.00 0.00 C ATOM 26 CG MET A 1 5.314 7.438 -3.326 1.00 0.00 C ATOM 27 SD MET A 1 5.291 7.128 -1.543 1.00 0.00 S ATOM 28 CE MET A 1 4.231 5.661 -1.585 1.00 0.00 C ATOM 0 H MET A 1 7.298 7.172 -5.234 1.00 0.00 H new ATOM 0 HA MET A 1 5.145 9.073 -5.459 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.189 8.503 -3.267 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.780 9.530 -3.082 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.299 7.594 -3.692 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.712 6.570 -3.851 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.080 5.292 -0.570 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.268 5.921 -2.024 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.707 4.886 -2.186 1.00 0.00 H new ATOM 38 N ALA A 2 6.308 11.348 -5.316 1.00 0.00 N ATOM 39 CA ALA A 2 6.966 12.619 -5.575 1.00 0.00 C ATOM 40 C ALA A 2 6.174 13.754 -4.929 1.00 0.00 C ATOM 41 O ALA A 2 6.653 14.414 -4.009 1.00 0.00 O ATOM 42 CB ALA A 2 7.070 12.853 -7.078 1.00 0.00 C ATOM 0 H ALA A 2 5.323 11.422 -5.060 1.00 0.00 H new ATOM 0 HA ALA A 2 7.968 12.594 -5.148 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.564 13.807 -7.264 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.650 12.049 -7.532 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.071 12.871 -7.513 1.00 0.00 H new ATOM 48 N ASP A 3 4.961 13.975 -5.411 1.00 0.00 N ATOM 49 CA ASP A 3 4.124 15.030 -4.863 1.00 0.00 C ATOM 50 C ASP A 3 3.462 14.551 -3.576 1.00 0.00 C ATOM 51 O ASP A 3 3.517 15.222 -2.548 1.00 0.00 O ATOM 52 CB ASP A 3 3.049 15.426 -5.871 1.00 0.00 C ATOM 53 CG ASP A 3 2.358 16.719 -5.422 1.00 0.00 C ATOM 54 OD1 ASP A 3 1.740 16.709 -4.368 1.00 0.00 O ATOM 55 OD2 ASP A 3 2.461 17.700 -6.140 1.00 0.00 O ATOM 0 H ASP A 3 4.538 13.444 -6.172 1.00 0.00 H new ATOM 0 HA ASP A 3 4.749 15.897 -4.648 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.496 15.566 -6.855 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.315 14.626 -5.965 1.00 0.00 H new ATOM 60 N THR A 4 2.833 13.390 -3.641 1.00 0.00 N ATOM 61 CA THR A 4 2.156 12.842 -2.477 1.00 0.00 C ATOM 62 C THR A 4 3.147 12.669 -1.326 1.00 0.00 C ATOM 63 O THR A 4 4.326 12.384 -1.538 1.00 0.00 O ATOM 64 CB THR A 4 1.524 11.497 -2.827 1.00 0.00 C ATOM 65 OG1 THR A 4 0.702 11.072 -1.748 1.00 0.00 O ATOM 66 CG2 THR A 4 2.615 10.461 -3.076 1.00 0.00 C ATOM 0 H THR A 4 2.777 12.812 -4.480 1.00 0.00 H new ATOM 0 HA THR A 4 1.372 13.533 -2.167 1.00 0.00 H new ATOM 0 HB THR A 4 0.921 11.603 -3.729 1.00 0.00 H new ATOM 0 HG1 THR A 4 0.293 10.209 -1.969 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.158 9.504 -3.325 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.245 10.788 -3.903 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.223 10.350 -2.178 1.00 0.00 H new ATOM 74 N ARG A 5 2.661 12.858 -0.110 1.00 0.00 N ATOM 75 CA ARG A 5 3.504 12.736 1.067 1.00 0.00 C ATOM 76 C ARG A 5 3.202 11.423 1.789 1.00 0.00 C ATOM 77 O ARG A 5 2.092 10.898 1.711 1.00 0.00 O ATOM 78 CB ARG A 5 3.237 13.917 1.995 1.00 0.00 C ATOM 79 CG ARG A 5 3.480 15.218 1.234 1.00 0.00 C ATOM 80 CD ARG A 5 2.405 16.240 1.598 1.00 0.00 C ATOM 81 NE ARG A 5 2.578 17.449 0.800 1.00 0.00 N ATOM 82 CZ ARG A 5 2.257 17.486 -0.492 1.00 0.00 C ATOM 83 NH1 ARG A 5 1.730 16.442 -1.080 1.00 0.00 N ATOM 84 NH2 ARG A 5 2.457 18.581 -1.178 1.00 0.00 N ATOM 0 H ARG A 5 1.689 13.096 0.087 1.00 0.00 H new ATOM 0 HA ARG A 5 4.553 12.737 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.211 13.882 2.362 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.889 13.864 2.867 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.467 15.613 1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.467 15.030 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.415 15.817 1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.466 16.482 2.659 1.00 0.00 H new ATOM 0 HE ARG A 5 2.954 18.287 1.243 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.561 15.588 -0.548 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.488 16.482 -2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.857 19.402 -0.723 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.213 18.614 -2.168 1.00 0.00 H new ATOM 98 N ARG A 6 4.194 10.894 2.490 1.00 0.00 N ATOM 99 CA ARG A 6 4.012 9.645 3.214 1.00 0.00 C ATOM 100 C ARG A 6 3.430 9.920 4.600 1.00 0.00 C ATOM 101 O ARG A 6 4.076 9.684 5.618 1.00 0.00 O ATOM 102 CB ARG A 6 5.351 8.928 3.351 1.00 0.00 C ATOM 103 CG ARG A 6 5.901 8.612 1.966 1.00 0.00 C ATOM 104 CD ARG A 6 7.173 7.780 2.097 1.00 0.00 C ATOM 105 NE ARG A 6 7.715 7.495 0.776 1.00 0.00 N ATOM 106 CZ ARG A 6 8.784 6.718 0.620 1.00 0.00 C ATOM 107 NH1 ARG A 6 9.374 6.186 1.661 1.00 0.00 N ATOM 108 NH2 ARG A 6 9.245 6.482 -0.582 1.00 0.00 N ATOM 0 H ARG A 6 5.124 11.305 2.573 1.00 0.00 H new ATOM 0 HA ARG A 6 3.319 9.013 2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.056 9.552 3.900 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.227 8.009 3.923 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.157 8.068 1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.113 9.536 1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.910 8.317 2.694 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.957 6.848 2.620 1.00 0.00 H new ATOM 0 HE ARG A 6 7.266 7.899 -0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.015 6.366 2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.193 5.591 1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.785 6.893 -1.394 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.064 5.887 -0.706 1.00 0.00 H new ATOM 122 N ARG A 7 2.204 10.419 4.627 1.00 0.00 N ATOM 123 CA ARG A 7 1.544 10.719 5.887 1.00 0.00 C ATOM 124 C ARG A 7 0.790 9.491 6.411 1.00 0.00 C ATOM 125 O ARG A 7 0.278 9.502 7.529 1.00 0.00 O ATOM 126 CB ARG A 7 0.570 11.879 5.698 1.00 0.00 C ATOM 127 CG ARG A 7 -0.494 11.498 4.673 1.00 0.00 C ATOM 128 CD ARG A 7 -1.389 12.700 4.401 1.00 0.00 C ATOM 129 NE ARG A 7 -2.350 12.373 3.359 1.00 0.00 N ATOM 130 CZ ARG A 7 -3.277 13.245 2.971 1.00 0.00 C ATOM 131 NH1 ARG A 7 -3.345 14.429 3.527 1.00 0.00 N ATOM 132 NH2 ARG A 7 -4.123 12.918 2.030 1.00 0.00 N ATOM 0 H ARG A 7 1.649 10.624 3.796 1.00 0.00 H new ATOM 0 HA ARG A 7 2.304 10.997 6.617 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.099 12.129 6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.108 12.767 5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.022 11.166 3.749 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.090 10.664 5.044 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.912 12.989 5.313 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.784 13.554 4.096 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.312 11.455 2.916 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.685 14.686 4.261 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.058 15.094 3.226 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.071 11.997 1.595 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.835 13.584 1.730 1.00 0.00 H new ATOM 146 N GLN A 8 0.722 8.435 5.607 1.00 0.00 N ATOM 147 CA GLN A 8 0.027 7.229 6.030 1.00 0.00 C ATOM 148 C GLN A 8 0.743 6.613 7.234 1.00 0.00 C ATOM 149 O GLN A 8 0.104 6.107 8.160 1.00 0.00 O ATOM 150 CB GLN A 8 -0.038 6.218 4.885 1.00 0.00 C ATOM 151 CG GLN A 8 1.342 6.002 4.282 1.00 0.00 C ATOM 152 CD GLN A 8 1.885 4.658 4.743 1.00 0.00 C ATOM 153 OE1 GLN A 8 1.231 3.624 4.615 1.00 0.00 O ATOM 154 NE2 GLN A 8 3.067 4.631 5.274 1.00 0.00 N ATOM 0 H GLN A 8 1.133 8.391 4.674 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.991 7.494 6.315 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.433 5.270 5.251 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.725 6.574 4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.285 6.031 3.194 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.015 6.803 4.587 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.600 5.494 5.375 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.464 3.746 5.591 1.00 0.00 H new ATOM 163 N ASN A 9 2.065 6.684 7.234 1.00 0.00 N ATOM 164 CA ASN A 9 2.828 6.156 8.338 1.00 0.00 C ATOM 165 C ASN A 9 2.849 7.187 9.450 1.00 0.00 C ATOM 166 O ASN A 9 3.358 8.282 9.275 1.00 0.00 O ATOM 167 CB ASN A 9 4.261 5.863 7.907 1.00 0.00 C ATOM 168 CG ASN A 9 5.157 5.803 9.144 1.00 0.00 C ATOM 169 OD1 ASN A 9 5.487 4.730 9.642 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.545 6.932 9.674 1.00 0.00 N ATOM 0 H ASN A 9 2.621 7.099 6.487 1.00 0.00 H new ATOM 0 HA ASN A 9 2.367 5.229 8.680 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.304 4.918 7.366 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.614 6.637 7.225 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.129 6.929 10.511 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.264 7.817 9.251 1.00 0.00 H new ATOM 177 N HIS A 10 2.302 6.834 10.582 1.00 0.00 N ATOM 178 CA HIS A 10 2.285 7.738 11.713 1.00 0.00 C ATOM 179 C HIS A 10 3.415 7.389 12.680 1.00 0.00 C ATOM 180 O HIS A 10 3.767 8.175 13.558 1.00 0.00 O ATOM 181 CB HIS A 10 0.938 7.649 12.396 1.00 0.00 C ATOM 182 CG HIS A 10 -0.072 8.321 11.512 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.781 7.634 10.532 1.00 0.00 N ATOM 184 CD2 HIS A 10 -0.479 9.627 11.425 1.00 0.00 C ATOM 185 CE1 HIS A 10 -1.573 8.526 9.907 1.00 0.00 C ATOM 186 NE2 HIS A 10 -1.425 9.759 10.417 1.00 0.00 N ATOM 0 H HIS A 10 1.862 5.930 10.751 1.00 0.00 H new ATOM 0 HA HIS A 10 2.441 8.762 11.372 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.664 6.608 12.565 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.972 8.132 13.372 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.118 10.433 12.047 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.243 8.280 9.097 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.905 10.611 10.126 1.00 0.00 H new ATOM 195 N SER A 11 3.966 6.196 12.508 1.00 0.00 N ATOM 196 CA SER A 11 5.040 5.716 13.352 1.00 0.00 C ATOM 197 C SER A 11 6.147 6.759 13.489 1.00 0.00 C ATOM 198 O SER A 11 6.543 7.406 12.518 1.00 0.00 O ATOM 199 CB SER A 11 5.614 4.446 12.746 1.00 0.00 C ATOM 200 OG SER A 11 4.622 3.826 11.942 1.00 0.00 O ATOM 0 H SER A 11 3.680 5.539 11.782 1.00 0.00 H new ATOM 0 HA SER A 11 4.638 5.517 14.345 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.493 4.680 12.145 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.938 3.766 13.534 1.00 0.00 H new ATOM 0 HG SER A 11 4.766 4.066 11.003 1.00 0.00 H new ATOM 206 N CYS A 12 6.627 6.903 14.710 1.00 0.00 N ATOM 207 CA CYS A 12 7.677 7.846 15.024 1.00 0.00 C ATOM 208 C CYS A 12 8.949 7.569 14.193 1.00 0.00 C ATOM 209 O CYS A 12 9.092 6.512 13.574 1.00 0.00 O ATOM 210 CB CYS A 12 7.970 7.755 16.513 1.00 0.00 C ATOM 211 SG CYS A 12 8.913 6.257 16.873 1.00 0.00 S ATOM 0 H CYS A 12 6.297 6.366 15.512 1.00 0.00 H new ATOM 0 HA CYS A 12 7.349 8.854 14.770 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.531 8.633 16.835 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.036 7.749 17.075 1.00 0.00 H new ATOM 216 N ASP A 13 9.842 8.557 14.180 1.00 0.00 N ATOM 217 CA ASP A 13 11.103 8.509 13.423 1.00 0.00 C ATOM 218 C ASP A 13 11.755 7.122 13.332 1.00 0.00 C ATOM 219 O ASP A 13 12.014 6.626 12.238 1.00 0.00 O ATOM 220 CB ASP A 13 12.108 9.455 14.069 1.00 0.00 C ATOM 221 CG ASP A 13 12.263 10.705 13.214 1.00 0.00 C ATOM 222 OD1 ASP A 13 11.281 11.399 13.047 1.00 0.00 O ATOM 223 OD2 ASP A 13 13.359 10.946 12.737 1.00 0.00 O ATOM 0 H ASP A 13 9.714 9.426 14.699 1.00 0.00 H new ATOM 0 HA ASP A 13 10.840 8.798 12.406 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.774 9.727 15.070 1.00 0.00 H new ATOM 0 HB3 ASP A 13 13.071 8.957 14.179 1.00 0.00 H new ATOM 228 N PRO A 14 12.101 6.506 14.468 1.00 0.00 N ATOM 229 CA PRO A 14 12.800 5.218 14.494 1.00 0.00 C ATOM 230 C PRO A 14 12.033 4.047 13.870 1.00 0.00 C ATOM 231 O PRO A 14 12.632 3.196 13.213 1.00 0.00 O ATOM 232 CB PRO A 14 13.079 4.986 15.973 1.00 0.00 C ATOM 233 CG PRO A 14 12.021 5.800 16.692 1.00 0.00 C ATOM 234 CD PRO A 14 11.806 7.021 15.804 1.00 0.00 C ATOM 0 HA PRO A 14 13.697 5.261 13.877 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.008 3.929 16.229 1.00 0.00 H new ATOM 0 HB3 PRO A 14 14.083 5.313 16.243 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.099 5.232 16.815 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.353 6.089 17.689 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.786 7.399 15.876 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.470 7.841 16.077 1.00 0.00 H new ATOM 242 N CYS A 15 10.733 3.976 14.082 1.00 0.00 N ATOM 243 CA CYS A 15 9.970 2.872 13.535 1.00 0.00 C ATOM 244 C CYS A 15 9.681 3.072 12.051 1.00 0.00 C ATOM 245 O CYS A 15 9.844 2.148 11.263 1.00 0.00 O ATOM 246 CB CYS A 15 8.675 2.729 14.296 1.00 0.00 C ATOM 247 SG CYS A 15 9.040 2.566 16.050 1.00 0.00 S ATOM 0 H CYS A 15 10.192 4.655 14.618 1.00 0.00 H new ATOM 0 HA CYS A 15 10.563 1.964 13.639 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.039 3.597 14.123 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.126 1.856 13.943 1.00 0.00 H new ATOM 252 N ARG A 16 9.249 4.264 11.663 1.00 0.00 N ATOM 253 CA ARG A 16 8.957 4.501 10.258 1.00 0.00 C ATOM 254 C ARG A 16 10.181 4.135 9.415 1.00 0.00 C ATOM 255 O ARG A 16 10.055 3.603 8.312 1.00 0.00 O ATOM 256 CB ARG A 16 8.551 5.947 10.029 1.00 0.00 C ATOM 257 CG ARG A 16 9.683 6.868 10.424 1.00 0.00 C ATOM 258 CD ARG A 16 9.203 8.306 10.338 1.00 0.00 C ATOM 259 NE ARG A 16 9.371 8.813 8.986 1.00 0.00 N ATOM 260 CZ ARG A 16 10.576 8.966 8.438 1.00 0.00 C ATOM 261 NH1 ARG A 16 11.661 8.697 9.125 1.00 0.00 N ATOM 262 NH2 ARG A 16 10.678 9.415 7.215 1.00 0.00 N ATOM 0 H ARG A 16 9.097 5.061 12.281 1.00 0.00 H new ATOM 0 HA ARG A 16 8.119 3.873 9.956 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.295 6.100 8.981 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.660 6.180 10.612 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.016 6.642 11.437 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.539 6.717 9.766 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.154 8.364 10.628 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.762 8.926 11.039 1.00 0.00 H new ATOM 0 HE ARG A 16 8.544 9.058 8.442 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.587 8.368 10.087 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.579 8.817 8.697 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.838 9.646 6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.598 9.534 6.791 1.00 0.00 H new ATOM 276 N LYS A 17 11.363 4.399 9.954 1.00 0.00 N ATOM 277 CA LYS A 17 12.598 4.070 9.263 1.00 0.00 C ATOM 278 C LYS A 17 12.742 2.549 9.144 1.00 0.00 C ATOM 279 O LYS A 17 13.131 2.026 8.099 1.00 0.00 O ATOM 280 CB LYS A 17 13.781 4.648 10.038 1.00 0.00 C ATOM 281 CG LYS A 17 15.092 4.250 9.362 1.00 0.00 C ATOM 282 CD LYS A 17 15.643 2.986 10.017 1.00 0.00 C ATOM 283 CE LYS A 17 16.975 2.620 9.371 1.00 0.00 C ATOM 284 NZ LYS A 17 17.518 1.387 10.008 1.00 0.00 N ATOM 0 H LYS A 17 11.491 4.839 10.865 1.00 0.00 H new ATOM 0 HA LYS A 17 12.578 4.499 8.261 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.701 5.734 10.084 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.767 4.284 11.065 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.927 4.078 8.298 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.816 5.060 9.445 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.777 3.146 11.087 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.934 2.166 9.904 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.840 2.459 8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.683 3.441 9.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.426 1.139 9.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.662 1.556 11.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.845 0.604 9.879 1.00 0.00 H new ATOM 298 N GLY A 18 12.434 1.847 10.225 1.00 0.00 N ATOM 299 CA GLY A 18 12.543 0.392 10.241 1.00 0.00 C ATOM 300 C GLY A 18 11.228 -0.285 9.820 1.00 0.00 C ATOM 301 O GLY A 18 11.047 -1.481 10.037 1.00 0.00 O ATOM 0 H GLY A 18 12.108 2.257 11.100 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.343 0.080 9.570 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.819 0.059 11.242 1.00 0.00 H new ATOM 305 N LYS A 19 10.323 0.474 9.213 1.00 0.00 N ATOM 306 CA LYS A 19 9.047 -0.073 8.763 1.00 0.00 C ATOM 307 C LYS A 19 8.225 -0.621 9.937 1.00 0.00 C ATOM 308 O LYS A 19 7.481 -1.589 9.783 1.00 0.00 O ATOM 309 CB LYS A 19 9.296 -1.188 7.755 1.00 0.00 C ATOM 310 CG LYS A 19 10.189 -0.672 6.630 1.00 0.00 C ATOM 311 CD LYS A 19 10.504 -1.810 5.665 1.00 0.00 C ATOM 312 CE LYS A 19 11.267 -2.907 6.400 1.00 0.00 C ATOM 313 NZ LYS A 19 11.616 -3.998 5.447 1.00 0.00 N ATOM 0 H LYS A 19 10.448 1.468 9.021 1.00 0.00 H new ATOM 0 HA LYS A 19 8.480 0.733 8.298 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.769 -2.038 8.247 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.349 -1.542 7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.691 0.140 6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.112 -0.265 7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.581 -2.212 5.247 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.097 -1.438 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.173 -2.497 6.847 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.661 -3.302 7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.136 -4.745 5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.745 -4.396 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.211 -3.616 4.684 1.00 0.00 H new ATOM 327 N ARG A 20 8.338 0.010 11.096 1.00 0.00 N ATOM 328 CA ARG A 20 7.582 -0.416 12.258 1.00 0.00 C ATOM 329 C ARG A 20 6.460 0.578 12.513 1.00 0.00 C ATOM 330 O ARG A 20 6.672 1.787 12.529 1.00 0.00 O ATOM 331 CB ARG A 20 8.487 -0.496 13.485 1.00 0.00 C ATOM 332 CG ARG A 20 9.479 -1.640 13.318 1.00 0.00 C ATOM 333 CD ARG A 20 8.768 -2.964 13.576 1.00 0.00 C ATOM 334 NE ARG A 20 9.699 -4.070 13.408 1.00 0.00 N ATOM 335 CZ ARG A 20 9.340 -5.321 13.678 1.00 0.00 C ATOM 336 NH1 ARG A 20 8.132 -5.583 14.112 1.00 0.00 N ATOM 337 NH2 ARG A 20 10.197 -6.297 13.510 1.00 0.00 N ATOM 0 H ARG A 20 8.944 0.815 11.254 1.00 0.00 H new ATOM 0 HA ARG A 20 7.166 -1.406 12.070 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.021 0.445 13.617 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.887 -0.650 14.382 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.898 -1.629 12.312 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.311 -1.519 14.012 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.356 -2.975 14.585 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.930 -3.076 12.889 1.00 0.00 H new ATOM 0 HE ARG A 20 10.645 -3.882 13.077 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.462 -4.825 14.244 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.861 -6.545 14.318 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.138 -6.097 13.172 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.923 -7.258 13.717 1.00 0.00 H new ATOM 351 N ARG A 21 5.267 0.062 12.712 1.00 0.00 N ATOM 352 CA ARG A 21 4.127 0.911 12.973 1.00 0.00 C ATOM 353 C ARG A 21 3.879 0.942 14.471 1.00 0.00 C ATOM 354 O ARG A 21 3.777 -0.103 15.112 1.00 0.00 O ATOM 355 CB ARG A 21 2.898 0.364 12.267 1.00 0.00 C ATOM 356 CG ARG A 21 3.228 0.086 10.804 1.00 0.00 C ATOM 357 CD ARG A 21 2.070 -0.665 10.157 1.00 0.00 C ATOM 358 NE ARG A 21 2.378 -0.944 8.762 1.00 0.00 N ATOM 359 CZ ARG A 21 1.576 -1.699 8.014 1.00 0.00 C ATOM 360 NH1 ARG A 21 0.485 -2.214 8.525 1.00 0.00 N ATOM 361 NH2 ARG A 21 1.882 -1.929 6.763 1.00 0.00 N ATOM 0 H ARG A 21 5.062 -0.937 12.698 1.00 0.00 H new ATOM 0 HA ARG A 21 4.326 1.917 12.603 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.564 -0.552 12.755 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.078 1.079 12.336 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.408 1.023 10.276 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.143 -0.502 10.732 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.886 -1.597 10.691 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.158 -0.073 10.226 1.00 0.00 H new ATOM 0 HE ARG A 21 3.225 -0.553 8.349 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.246 -2.037 9.501 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.126 -2.792 7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.732 -1.531 6.364 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.270 -2.507 6.186 1.00 0.00 H new ATOM 375 N CYS A 22 3.794 2.132 15.033 1.00 0.00 N ATOM 376 CA CYS A 22 3.570 2.236 16.463 1.00 0.00 C ATOM 377 C CYS A 22 2.251 2.927 16.788 1.00 0.00 C ATOM 378 O CYS A 22 1.486 3.316 15.907 1.00 0.00 O ATOM 379 CB CYS A 22 4.702 2.995 17.139 1.00 0.00 C ATOM 380 SG CYS A 22 5.529 4.123 15.993 1.00 0.00 S ATOM 0 H CYS A 22 3.874 3.020 14.537 1.00 0.00 H new ATOM 0 HA CYS A 22 3.532 1.215 16.843 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.308 3.559 17.984 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.427 2.286 17.539 1.00 0.00 H new ATOM 385 N ASP A 23 2.015 3.070 18.082 1.00 0.00 N ATOM 386 CA ASP A 23 0.811 3.709 18.580 1.00 0.00 C ATOM 387 C ASP A 23 0.872 5.206 18.285 1.00 0.00 C ATOM 388 O ASP A 23 -0.146 5.840 18.013 1.00 0.00 O ATOM 389 CB ASP A 23 0.712 3.496 20.088 1.00 0.00 C ATOM 390 CG ASP A 23 1.180 2.083 20.452 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.401 1.160 20.282 1.00 0.00 O ATOM 392 OD2 ASP A 23 2.321 1.948 20.875 1.00 0.00 O ATOM 0 H ASP A 23 2.650 2.748 18.812 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.061 3.275 18.091 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.322 4.235 20.608 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.317 3.643 20.417 1.00 0.00 H new ATOM 397 N ALA A 24 2.080 5.754 18.354 1.00 0.00 N ATOM 398 CA ALA A 24 2.302 7.171 18.104 1.00 0.00 C ATOM 399 C ALA A 24 1.501 7.638 16.887 1.00 0.00 C ATOM 400 O ALA A 24 1.833 7.314 15.748 1.00 0.00 O ATOM 401 CB ALA A 24 3.784 7.408 17.845 1.00 0.00 C ATOM 0 H ALA A 24 2.926 5.232 18.583 1.00 0.00 H new ATOM 0 HA ALA A 24 1.975 7.735 18.978 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.956 8.468 17.657 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.360 7.096 18.716 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.098 6.830 16.976 1.00 0.00 H new ATOM 407 N PRO A 25 0.436 8.418 17.116 1.00 0.00 N ATOM 408 CA PRO A 25 -0.412 8.942 16.054 1.00 0.00 C ATOM 409 C PRO A 25 0.211 10.167 15.396 1.00 0.00 C ATOM 410 O PRO A 25 1.364 10.497 15.653 1.00 0.00 O ATOM 411 CB PRO A 25 -1.704 9.303 16.772 1.00 0.00 C ATOM 412 CG PRO A 25 -1.294 9.591 18.211 1.00 0.00 C ATOM 413 CD PRO A 25 0.013 8.832 18.451 1.00 0.00 C ATOM 0 HA PRO A 25 -0.561 8.226 15.246 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.178 10.172 16.316 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.423 8.485 16.724 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.156 10.661 18.368 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.066 9.264 18.907 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.761 9.467 18.927 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.139 7.973 19.105 1.00 0.00 H new ATOM 421 N GLU A 26 -0.559 10.855 14.570 1.00 0.00 N ATOM 422 CA GLU A 26 -0.052 12.050 13.922 1.00 0.00 C ATOM 423 C GLU A 26 0.148 13.141 14.977 1.00 0.00 C ATOM 424 O GLU A 26 0.799 14.154 14.730 1.00 0.00 O ATOM 425 CB GLU A 26 -1.040 12.520 12.859 1.00 0.00 C ATOM 426 CG GLU A 26 -0.315 13.397 11.843 1.00 0.00 C ATOM 427 CD GLU A 26 -1.049 13.363 10.501 1.00 0.00 C ATOM 428 OE1 GLU A 26 -2.024 12.636 10.397 1.00 0.00 O ATOM 429 OE2 GLU A 26 -0.618 14.057 9.595 1.00 0.00 O ATOM 0 H GLU A 26 -1.521 10.611 14.336 1.00 0.00 H new ATOM 0 HA GLU A 26 0.901 11.833 13.439 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.489 11.661 12.360 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.852 13.079 13.324 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.259 14.422 12.210 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.710 13.048 11.715 1.00 0.00 H new ATOM 436 N ASN A 27 -0.425 12.919 16.153 1.00 0.00 N ATOM 437 CA ASN A 27 -0.321 13.867 17.238 1.00 0.00 C ATOM 438 C ASN A 27 0.356 13.212 18.447 1.00 0.00 C ATOM 439 O ASN A 27 -0.207 13.164 19.534 1.00 0.00 O ATOM 440 CB ASN A 27 -1.726 14.322 17.610 1.00 0.00 C ATOM 441 CG ASN A 27 -1.911 15.787 17.258 1.00 0.00 C ATOM 442 OD1 ASN A 27 -0.941 16.597 17.530 1.00 0.00 O flip ATOM 443 ND2 ASN A 27 -2.950 16.198 16.743 1.00 0.00 N flip ATOM 0 H ASN A 27 -0.968 12.084 16.373 1.00 0.00 H new ATOM 0 HA ASN A 27 0.281 14.722 16.931 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.464 13.717 17.083 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.895 14.172 18.676 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.707 15.548 16.534 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.054 17.189 16.525 1.00 0.00 H new ATOM 450 N ARG A 28 1.570 12.714 18.247 1.00 0.00 N ATOM 451 CA ARG A 28 2.309 12.076 19.322 1.00 0.00 C ATOM 452 C ARG A 28 2.602 13.098 20.425 1.00 0.00 C ATOM 453 O ARG A 28 2.682 12.757 21.604 1.00 0.00 O ATOM 454 CB ARG A 28 3.608 11.503 18.765 1.00 0.00 C ATOM 455 CG ARG A 28 4.798 12.277 19.308 1.00 0.00 C ATOM 456 CD ARG A 28 5.980 12.114 18.367 1.00 0.00 C ATOM 457 NE ARG A 28 7.040 13.042 18.742 1.00 0.00 N ATOM 458 CZ ARG A 28 7.696 12.925 19.895 1.00 0.00 C ATOM 459 NH1 ARG A 28 7.457 11.921 20.704 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.607 13.808 20.211 1.00 0.00 N ATOM 0 H ARG A 28 2.060 12.741 17.353 1.00 0.00 H new ATOM 0 HA ARG A 28 1.717 11.266 19.749 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.695 10.451 19.035 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.599 11.553 17.676 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.543 13.332 19.410 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.058 11.914 20.302 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.350 11.089 18.407 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.667 12.300 17.340 1.00 0.00 H new ATOM 0 HE ARG A 28 7.285 13.800 18.105 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.762 11.218 20.453 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.966 11.843 21.584 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.811 14.580 19.576 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.114 13.725 21.092 1.00 0.00 H new ATOM 474 N ASN A 29 2.735 14.358 20.038 1.00 0.00 N ATOM 475 CA ASN A 29 2.981 15.405 21.011 1.00 0.00 C ATOM 476 C ASN A 29 1.707 15.588 21.826 1.00 0.00 C ATOM 477 O ASN A 29 1.711 15.555 23.052 1.00 0.00 O ATOM 478 CB ASN A 29 3.349 16.705 20.301 1.00 0.00 C ATOM 479 CG ASN A 29 4.665 16.526 19.539 1.00 0.00 C ATOM 480 OD1 ASN A 29 4.776 15.696 18.636 1.00 0.00 O ATOM 481 ND2 ASN A 29 5.676 17.281 19.872 1.00 0.00 N ATOM 0 H ASN A 29 2.677 14.675 19.070 1.00 0.00 H new ATOM 0 HA ASN A 29 3.811 15.134 21.663 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.555 16.991 19.611 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.446 17.512 21.027 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.566 17.186 19.383 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.576 17.966 20.621 1.00 0.00 H new ATOM 488 N GLU A 30 0.602 15.732 21.122 1.00 0.00 N ATOM 489 CA GLU A 30 -0.684 15.865 21.771 1.00 0.00 C ATOM 490 C GLU A 30 -1.042 14.549 22.483 1.00 0.00 C ATOM 491 O GLU A 30 -1.948 14.504 23.314 1.00 0.00 O ATOM 492 CB GLU A 30 -1.735 16.195 20.719 1.00 0.00 C ATOM 493 CG GLU A 30 -2.489 17.450 21.130 1.00 0.00 C ATOM 494 CD GLU A 30 -3.543 17.099 22.179 1.00 0.00 C ATOM 495 OE1 GLU A 30 -4.483 16.405 21.832 1.00 0.00 O ATOM 496 OE2 GLU A 30 -3.391 17.526 23.310 1.00 0.00 O ATOM 0 H GLU A 30 0.570 15.760 20.103 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.647 16.664 22.511 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.260 16.345 19.750 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.428 15.361 20.609 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.794 18.188 21.532 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.965 17.901 20.259 1.00 0.00 H new ATOM 503 N ALA A 31 -0.327 13.477 22.141 1.00 0.00 N ATOM 504 CA ALA A 31 -0.576 12.176 22.735 1.00 0.00 C ATOM 505 C ALA A 31 -0.053 12.137 24.163 1.00 0.00 C ATOM 506 O ALA A 31 -0.787 11.803 25.088 1.00 0.00 O ATOM 507 CB ALA A 31 0.103 11.089 21.902 1.00 0.00 C ATOM 0 H ALA A 31 0.428 13.490 21.455 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.651 11.997 22.752 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.087 10.114 22.352 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.297 11.105 20.888 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.177 11.272 21.872 1.00 0.00 H new ATOM 513 N ASN A 32 1.214 12.467 24.347 1.00 0.00 N ATOM 514 CA ASN A 32 1.780 12.439 25.683 1.00 0.00 C ATOM 515 C ASN A 32 1.069 13.445 26.584 1.00 0.00 C ATOM 516 O ASN A 32 0.878 13.196 27.772 1.00 0.00 O ATOM 517 CB ASN A 32 3.278 12.710 25.642 1.00 0.00 C ATOM 518 CG ASN A 32 3.561 14.157 25.248 1.00 0.00 C ATOM 519 OD1 ASN A 32 3.743 14.424 23.987 1.00 0.00 O flip ATOM 520 ND2 ASN A 32 3.603 15.052 26.092 1.00 0.00 N flip ATOM 0 H ASN A 32 1.857 12.751 23.607 1.00 0.00 H new ATOM 0 HA ASN A 32 1.631 11.442 26.099 1.00 0.00 H new ATOM 0 HB2 ASN A 32 3.716 12.503 26.619 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.754 12.036 24.930 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.459 14.831 27.077 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.782 16.015 25.806 1.00 0.00 H new ATOM 527 N GLU A 33 0.652 14.565 26.015 1.00 0.00 N ATOM 528 CA GLU A 33 -0.061 15.565 26.791 1.00 0.00 C ATOM 529 C GLU A 33 -1.361 14.953 27.322 1.00 0.00 C ATOM 530 O GLU A 33 -1.807 15.262 28.426 1.00 0.00 O ATOM 531 CB GLU A 33 -0.382 16.767 25.908 1.00 0.00 C ATOM 532 CG GLU A 33 0.914 17.364 25.368 1.00 0.00 C ATOM 533 CD GLU A 33 0.599 18.343 24.237 1.00 0.00 C ATOM 534 OE1 GLU A 33 -0.569 18.627 24.036 1.00 0.00 O ATOM 535 OE2 GLU A 33 1.532 18.792 23.593 1.00 0.00 O ATOM 0 H GLU A 33 0.792 14.802 25.033 1.00 0.00 H new ATOM 0 HA GLU A 33 0.558 15.892 27.626 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.026 16.463 25.083 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.929 17.516 26.480 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.450 17.877 26.167 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.567 16.571 25.004 1.00 0.00 H new ATOM 542 N ASN A 34 -1.960 14.086 26.517 1.00 0.00 N ATOM 543 CA ASN A 34 -3.206 13.429 26.889 1.00 0.00 C ATOM 544 C ASN A 34 -2.951 12.235 27.814 1.00 0.00 C ATOM 545 O ASN A 34 -3.593 12.087 28.852 1.00 0.00 O ATOM 546 CB ASN A 34 -3.900 12.950 25.621 1.00 0.00 C ATOM 547 CG ASN A 34 -4.946 13.971 25.186 1.00 0.00 C ATOM 548 OD1 ASN A 34 -6.034 14.056 25.753 1.00 0.00 O ATOM 549 ND2 ASN A 34 -4.648 14.768 24.201 1.00 0.00 N ATOM 0 H ASN A 34 -1.602 13.821 25.599 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.833 14.141 27.425 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.167 12.806 24.827 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.373 11.984 25.797 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.320 15.471 23.893 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.743 14.689 23.737 1.00 0.00 H new ATOM 556 N GLY A 35 -2.026 11.379 27.419 1.00 0.00 N ATOM 557 CA GLY A 35 -1.706 10.192 28.201 1.00 0.00 C ATOM 558 C GLY A 35 -0.831 9.260 27.367 1.00 0.00 C ATOM 559 O GLY A 35 -1.243 8.169 26.977 1.00 0.00 O ATOM 0 H GLY A 35 -1.482 11.481 26.562 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.187 10.475 29.117 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.621 9.681 28.499 1.00 0.00 H new ATOM 563 N TRP A 36 0.362 9.729 27.070 1.00 0.00 N ATOM 564 CA TRP A 36 1.299 8.989 26.250 1.00 0.00 C ATOM 565 C TRP A 36 2.708 9.538 26.512 1.00 0.00 C ATOM 566 O TRP A 36 2.894 10.371 27.396 1.00 0.00 O ATOM 567 CB TRP A 36 0.883 9.216 24.804 1.00 0.00 C ATOM 568 CG TRP A 36 1.501 8.301 23.799 1.00 0.00 C ATOM 569 CD1 TRP A 36 1.174 7.007 23.591 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.534 8.616 22.835 1.00 0.00 C ATOM 571 NE1 TRP A 36 1.959 6.516 22.558 1.00 0.00 N ATOM 572 CE2 TRP A 36 2.816 7.473 22.062 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.243 9.791 22.582 1.00 0.00 C ATOM 574 CZ2 TRP A 36 3.782 7.497 21.057 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.216 9.823 21.573 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.488 8.677 20.808 1.00 0.00 C ATOM 0 H TRP A 36 0.710 10.633 27.389 1.00 0.00 H new ATOM 0 HA TRP A 36 1.301 7.922 26.474 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.201 9.119 24.738 1.00 0.00 H new ATOM 0 HB3 TRP A 36 1.128 10.243 24.532 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.428 6.449 24.137 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.908 5.560 22.207 1.00 0.00 H new ATOM 0 HE3 TRP A 36 3.042 10.678 23.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 3.983 6.610 20.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.761 10.736 21.383 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.238 8.708 20.032 1.00 0.00 H new ATOM 587 N VAL A 37 3.691 9.086 25.754 1.00 0.00 N ATOM 588 CA VAL A 37 5.047 9.569 25.936 1.00 0.00 C ATOM 589 C VAL A 37 5.947 9.061 24.807 1.00 0.00 C ATOM 590 O VAL A 37 6.757 9.806 24.259 1.00 0.00 O ATOM 591 CB VAL A 37 5.588 9.111 27.285 1.00 0.00 C ATOM 592 CG1 VAL A 37 5.386 7.608 27.453 1.00 0.00 C ATOM 593 CG2 VAL A 37 7.072 9.434 27.348 1.00 0.00 C ATOM 0 H VAL A 37 3.578 8.393 25.014 1.00 0.00 H new ATOM 0 HA VAL A 37 5.037 10.659 25.911 1.00 0.00 H new ATOM 0 HB VAL A 37 5.055 9.625 28.085 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.777 7.294 28.421 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.322 7.375 27.399 1.00 0.00 H new ATOM 0 HG13 VAL A 37 5.914 7.079 26.660 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.474 9.112 28.309 1.00 0.00 H new ATOM 0 HG22 VAL A 37 7.592 8.913 26.544 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.215 10.509 27.237 1.00 0.00 H new ATOM 603 N SER A 38 5.792 7.796 24.459 1.00 0.00 N ATOM 604 CA SER A 38 6.573 7.206 23.405 1.00 0.00 C ATOM 605 C SER A 38 5.917 5.907 22.975 1.00 0.00 C ATOM 606 O SER A 38 5.231 5.246 23.754 1.00 0.00 O ATOM 607 CB SER A 38 7.991 6.933 23.885 1.00 0.00 C ATOM 608 OG SER A 38 7.979 6.697 25.285 1.00 0.00 O ATOM 0 H SER A 38 5.126 7.160 24.899 1.00 0.00 H new ATOM 0 HA SER A 38 6.621 7.895 22.562 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.403 6.069 23.363 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.634 7.782 23.654 1.00 0.00 H new ATOM 0 HG SER A 38 8.861 6.380 25.571 1.00 0.00 H new ATOM 614 N CYS A 39 6.124 5.567 21.731 1.00 0.00 N ATOM 615 CA CYS A 39 5.554 4.365 21.178 1.00 0.00 C ATOM 616 C CYS A 39 6.185 3.140 21.834 1.00 0.00 C ATOM 617 O CYS A 39 7.272 3.214 22.408 1.00 0.00 O ATOM 618 CB CYS A 39 5.780 4.343 19.674 1.00 0.00 C ATOM 619 SG CYS A 39 7.526 4.042 19.292 1.00 0.00 S ATOM 0 H CYS A 39 6.687 6.109 21.076 1.00 0.00 H new ATOM 0 HA CYS A 39 4.482 4.346 21.374 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.164 3.566 19.220 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.466 5.293 19.240 1.00 0.00 H new ATOM 624 N SER A 40 5.485 2.019 21.761 1.00 0.00 N ATOM 625 CA SER A 40 5.972 0.790 22.361 1.00 0.00 C ATOM 626 C SER A 40 7.397 0.470 21.903 1.00 0.00 C ATOM 627 O SER A 40 8.186 -0.075 22.666 1.00 0.00 O ATOM 628 CB SER A 40 5.038 -0.354 21.990 1.00 0.00 C ATOM 629 OG SER A 40 4.693 -0.251 20.616 1.00 0.00 O ATOM 0 H SER A 40 4.582 1.936 21.294 1.00 0.00 H new ATOM 0 HA SER A 40 5.992 0.919 23.443 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.522 -1.311 22.185 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.139 -0.320 22.606 1.00 0.00 H new ATOM 0 HG SER A 40 4.093 -0.987 20.373 1.00 0.00 H new ATOM 635 N ASN A 41 7.729 0.810 20.666 1.00 0.00 N ATOM 636 CA ASN A 41 9.065 0.541 20.162 1.00 0.00 C ATOM 637 C ASN A 41 10.100 1.309 20.987 1.00 0.00 C ATOM 638 O ASN A 41 10.996 0.717 21.581 1.00 0.00 O ATOM 639 CB ASN A 41 9.162 0.967 18.702 1.00 0.00 C ATOM 640 CG ASN A 41 8.358 0.018 17.809 1.00 0.00 C ATOM 641 OD1 ASN A 41 7.424 0.531 17.052 1.00 0.00 O flip ATOM 642 ND2 ASN A 41 8.581 -1.192 17.797 1.00 0.00 N flip ATOM 0 H ASN A 41 7.102 1.265 20.003 1.00 0.00 H new ATOM 0 HA ASN A 41 9.263 -0.528 20.242 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.789 1.985 18.589 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.206 0.974 18.388 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.312 -1.582 18.392 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.035 -1.805 17.192 1.00 0.00 H new ATOM 649 N CYS A 42 9.972 2.627 21.020 1.00 0.00 N ATOM 650 CA CYS A 42 10.908 3.448 21.777 1.00 0.00 C ATOM 651 C CYS A 42 10.975 2.989 23.233 1.00 0.00 C ATOM 652 O CYS A 42 12.046 2.900 23.802 1.00 0.00 O ATOM 653 CB CYS A 42 10.483 4.905 21.742 1.00 0.00 C ATOM 654 SG CYS A 42 10.888 5.623 20.138 1.00 0.00 S ATOM 0 H CYS A 42 9.239 3.147 20.538 1.00 0.00 H new ATOM 0 HA CYS A 42 11.891 3.341 21.318 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.412 4.985 21.926 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.985 5.459 22.535 1.00 0.00 H new ATOM 659 N LYS A 43 9.835 2.723 23.840 1.00 0.00 N ATOM 660 CA LYS A 43 9.831 2.294 25.234 1.00 0.00 C ATOM 661 C LYS A 43 10.426 0.885 25.388 1.00 0.00 C ATOM 662 O LYS A 43 11.017 0.559 26.416 1.00 0.00 O ATOM 663 CB LYS A 43 8.410 2.308 25.760 1.00 0.00 C ATOM 664 CG LYS A 43 8.010 3.746 26.040 1.00 0.00 C ATOM 665 CD LYS A 43 6.498 3.855 26.159 1.00 0.00 C ATOM 666 CE LYS A 43 6.006 3.043 27.355 1.00 0.00 C ATOM 667 NZ LYS A 43 5.572 1.689 26.905 1.00 0.00 N ATOM 0 H LYS A 43 8.915 2.793 23.405 1.00 0.00 H new ATOM 0 HA LYS A 43 10.449 2.985 25.807 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.733 1.862 25.032 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.338 1.711 26.669 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.481 4.090 26.961 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.367 4.393 25.239 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.209 4.900 26.275 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.026 3.493 25.245 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.801 2.952 28.096 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.176 3.558 27.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.541 1.601 27.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.828 1.557 25.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.044 0.964 27.482 1.00 0.00 H new ATOM 681 N ARG A 44 10.246 0.052 24.375 1.00 0.00 N ATOM 682 CA ARG A 44 10.744 -1.319 24.417 1.00 0.00 C ATOM 683 C ARG A 44 12.257 -1.382 24.187 1.00 0.00 C ATOM 684 O ARG A 44 12.986 -2.021 24.943 1.00 0.00 O ATOM 685 CB ARG A 44 10.038 -2.140 23.337 1.00 0.00 C ATOM 686 CG ARG A 44 10.885 -3.351 22.977 1.00 0.00 C ATOM 687 CD ARG A 44 10.131 -4.238 21.992 1.00 0.00 C ATOM 688 NE ARG A 44 9.128 -5.024 22.695 1.00 0.00 N ATOM 689 CZ ARG A 44 9.472 -6.026 23.503 1.00 0.00 C ATOM 690 NH1 ARG A 44 10.734 -6.338 23.679 1.00 0.00 N ATOM 691 NH2 ARG A 44 8.543 -6.706 24.123 1.00 0.00 N ATOM 0 H ARG A 44 9.759 0.299 23.513 1.00 0.00 H new ATOM 0 HA ARG A 44 10.537 -1.724 25.408 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.059 -2.462 23.693 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.869 -1.526 22.452 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.829 -3.028 22.539 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.128 -3.916 23.877 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.654 -3.623 21.229 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.829 -4.900 21.478 1.00 0.00 H new ATOM 0 HE ARG A 44 8.141 -4.803 22.566 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.462 -5.812 23.195 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.988 -7.107 24.300 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.560 -6.468 23.987 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.801 -7.474 24.743 1.00 0.00 H new ATOM 705 N TRP A 45 12.713 -0.742 23.128 1.00 0.00 N ATOM 706 CA TRP A 45 14.121 -0.753 22.780 1.00 0.00 C ATOM 707 C TRP A 45 14.837 0.460 23.368 1.00 0.00 C ATOM 708 O TRP A 45 16.058 0.570 23.274 1.00 0.00 O ATOM 709 CB TRP A 45 14.242 -0.714 21.263 1.00 0.00 C ATOM 710 CG TRP A 45 13.466 -1.794 20.580 1.00 0.00 C ATOM 711 CD1 TRP A 45 12.127 -1.934 20.650 1.00 0.00 C ATOM 712 CD2 TRP A 45 13.944 -2.871 19.721 1.00 0.00 C ATOM 713 NE1 TRP A 45 11.749 -3.029 19.912 1.00 0.00 N ATOM 714 CE2 TRP A 45 12.827 -3.640 19.312 1.00 0.00 C ATOM 715 CE3 TRP A 45 15.215 -3.260 19.261 1.00 0.00 C ATOM 716 CZ2 TRP A 45 12.962 -4.749 18.483 1.00 0.00 C ATOM 717 CZ3 TRP A 45 15.356 -4.378 18.422 1.00 0.00 C ATOM 718 CH2 TRP A 45 14.231 -5.121 18.033 1.00 0.00 C ATOM 0 H TRP A 45 12.125 -0.205 22.490 1.00 0.00 H new ATOM 0 HA TRP A 45 14.581 -1.655 23.184 1.00 0.00 H new ATOM 0 HB2 TRP A 45 13.897 0.255 20.903 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.293 -0.801 20.987 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.458 -1.288 21.199 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.786 -3.351 19.820 1.00 0.00 H new ATOM 0 HE3 TRP A 45 16.088 -2.696 19.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 12.092 -5.318 18.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 16.337 -4.667 18.074 1.00 0.00 H new ATOM 0 HH2 TRP A 45 14.346 -5.979 17.387 1.00 0.00 H new ATOM 729 N ASN A 46 14.073 1.378 23.939 1.00 0.00 N ATOM 730 CA ASN A 46 14.649 2.590 24.498 1.00 0.00 C ATOM 731 C ASN A 46 15.336 3.344 23.363 1.00 0.00 C ATOM 732 O ASN A 46 16.557 3.490 23.330 1.00 0.00 O ATOM 733 CB ASN A 46 15.642 2.241 25.603 1.00 0.00 C ATOM 734 CG ASN A 46 14.885 1.881 26.879 1.00 0.00 C ATOM 735 OD1 ASN A 46 14.967 2.578 27.889 1.00 0.00 O ATOM 736 ND2 ASN A 46 14.141 0.815 26.870 1.00 0.00 N ATOM 0 H ASN A 46 13.059 1.308 24.027 1.00 0.00 H new ATOM 0 HA ASN A 46 13.874 3.215 24.942 1.00 0.00 H new ATOM 0 HB2 ASN A 46 16.268 1.405 25.292 1.00 0.00 H new ATOM 0 HB3 ASN A 46 16.306 3.085 25.788 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.619 0.550 27.705 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.079 0.243 26.028 1.00 0.00 H new ATOM 743 N LYS A 47 14.524 3.779 22.408 1.00 0.00 N ATOM 744 CA LYS A 47 15.019 4.470 21.232 1.00 0.00 C ATOM 745 C LYS A 47 14.860 5.994 21.382 1.00 0.00 C ATOM 746 O LYS A 47 15.450 6.598 22.275 1.00 0.00 O ATOM 747 CB LYS A 47 14.245 3.951 20.018 1.00 0.00 C ATOM 748 CG LYS A 47 14.186 2.425 20.078 1.00 0.00 C ATOM 749 CD LYS A 47 13.204 1.895 19.037 1.00 0.00 C ATOM 750 CE LYS A 47 13.764 2.121 17.638 1.00 0.00 C ATOM 751 NZ LYS A 47 12.813 1.581 16.623 1.00 0.00 N ATOM 0 H LYS A 47 13.511 3.662 22.429 1.00 0.00 H new ATOM 0 HA LYS A 47 16.084 4.274 21.104 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.237 4.366 20.009 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.731 4.273 19.097 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.177 2.008 19.899 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.880 2.104 21.074 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.025 0.832 19.200 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.243 2.399 19.140 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.926 3.185 17.468 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.733 1.631 17.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.255 1.613 15.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 12.574 0.597 16.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.947 2.156 16.618 1.00 0.00 H new ATOM 765 N ASP A 48 14.078 6.614 20.498 1.00 0.00 N ATOM 766 CA ASP A 48 13.880 8.050 20.544 1.00 0.00 C ATOM 767 C ASP A 48 12.591 8.433 19.819 1.00 0.00 C ATOM 768 O ASP A 48 12.565 8.562 18.595 1.00 0.00 O ATOM 769 CB ASP A 48 15.051 8.732 19.865 1.00 0.00 C ATOM 770 CG ASP A 48 14.875 10.249 19.933 1.00 0.00 C ATOM 771 OD1 ASP A 48 14.661 10.753 21.023 1.00 0.00 O ATOM 772 OD2 ASP A 48 14.956 10.882 18.893 1.00 0.00 O ATOM 0 H ASP A 48 13.576 6.140 19.747 1.00 0.00 H new ATOM 0 HA ASP A 48 13.809 8.366 21.585 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.983 8.443 20.350 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.119 8.410 18.826 1.00 0.00 H new ATOM 777 N CYS A 49 11.525 8.606 20.578 1.00 0.00 N ATOM 778 CA CYS A 49 10.242 8.967 19.995 1.00 0.00 C ATOM 779 C CYS A 49 10.244 10.431 19.552 1.00 0.00 C ATOM 780 O CYS A 49 10.153 11.339 20.375 1.00 0.00 O ATOM 781 CB CYS A 49 9.131 8.753 21.015 1.00 0.00 C ATOM 782 SG CYS A 49 7.752 7.909 20.212 1.00 0.00 S ATOM 0 H CYS A 49 11.519 8.504 21.593 1.00 0.00 H new ATOM 0 HA CYS A 49 10.070 8.333 19.125 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.498 8.161 21.853 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.802 9.710 21.420 1.00 0.00 H new ATOM 787 N THR A 50 10.331 10.651 18.248 1.00 0.00 N ATOM 788 CA THR A 50 10.320 12.006 17.721 1.00 0.00 C ATOM 789 C THR A 50 9.644 12.036 16.354 1.00 0.00 C ATOM 790 O THR A 50 9.618 11.040 15.635 1.00 0.00 O ATOM 791 CB THR A 50 11.742 12.546 17.601 1.00 0.00 C ATOM 792 OG1 THR A 50 11.716 13.797 16.926 1.00 0.00 O ATOM 793 CG2 THR A 50 12.606 11.562 16.820 1.00 0.00 C ATOM 0 H THR A 50 10.409 9.918 17.543 1.00 0.00 H new ATOM 0 HA THR A 50 9.760 12.636 18.412 1.00 0.00 H new ATOM 0 HB THR A 50 12.163 12.677 18.598 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.628 14.146 16.849 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.620 11.954 16.738 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.628 10.604 17.340 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.189 11.424 15.823 1.00 0.00 H new ATOM 801 N PHE A 51 9.116 13.195 16.000 1.00 0.00 N ATOM 802 CA PHE A 51 8.467 13.372 14.725 1.00 0.00 C ATOM 803 C PHE A 51 9.327 14.276 13.860 1.00 0.00 C ATOM 804 O PHE A 51 8.851 15.210 13.223 1.00 0.00 O ATOM 805 CB PHE A 51 7.088 13.973 14.936 1.00 0.00 C ATOM 806 CG PHE A 51 6.093 12.860 15.181 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.516 11.524 15.192 1.00 0.00 C ATOM 808 CD2 PHE A 51 4.744 13.165 15.392 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.598 10.502 15.413 1.00 0.00 C ATOM 810 CE2 PHE A 51 3.824 12.136 15.609 1.00 0.00 C ATOM 811 CZ PHE A 51 4.254 10.804 15.619 1.00 0.00 C ATOM 0 H PHE A 51 9.128 14.029 16.587 1.00 0.00 H new ATOM 0 HA PHE A 51 8.347 12.412 14.223 1.00 0.00 H new ATOM 0 HB2 PHE A 51 7.102 14.658 15.784 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.794 14.554 14.062 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.557 11.287 15.029 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.414 14.193 15.387 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.928 9.474 15.425 1.00 0.00 H new ATOM 0 HE2 PHE A 51 2.781 12.368 15.769 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.542 10.009 15.787 1.00 0.00 H new ATOM 821 N ASN A 52 10.604 13.961 13.838 1.00 0.00 N ATOM 822 CA ASN A 52 11.553 14.705 13.043 1.00 0.00 C ATOM 823 C ASN A 52 11.217 14.520 11.573 1.00 0.00 C ATOM 824 O ASN A 52 11.384 15.428 10.761 1.00 0.00 O ATOM 825 CB ASN A 52 12.937 14.169 13.305 1.00 0.00 C ATOM 826 CG ASN A 52 13.594 14.931 14.455 1.00 0.00 C ATOM 827 OD1 ASN A 52 12.970 15.764 15.111 1.00 0.00 O ATOM 828 ND2 ASN A 52 14.841 14.669 14.727 1.00 0.00 N ATOM 0 H ASN A 52 11.010 13.189 14.366 1.00 0.00 H new ATOM 0 HA ASN A 52 11.510 15.763 13.302 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.883 13.108 13.547 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.546 14.260 12.405 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.310 15.156 15.491 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.348 13.976 14.176 1.00 0.00 H new ATOM 835 N TRP A 53 10.720 13.339 11.243 1.00 0.00 N ATOM 836 CA TRP A 53 10.339 13.058 9.885 1.00 0.00 C ATOM 837 C TRP A 53 9.283 14.075 9.495 1.00 0.00 C ATOM 838 O TRP A 53 9.279 14.615 8.390 1.00 0.00 O ATOM 839 CB TRP A 53 9.808 11.629 9.774 1.00 0.00 C ATOM 840 CG TRP A 53 8.536 11.327 10.525 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.399 11.160 11.860 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.226 11.103 9.976 1.00 0.00 C ATOM 843 NE1 TRP A 53 7.082 10.851 12.141 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.316 10.804 11.007 1.00 0.00 C ATOM 845 CE3 TRP A 53 6.773 11.143 8.675 1.00 0.00 C ATOM 846 CZ2 TRP A 53 4.977 10.544 10.731 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.437 10.892 8.386 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.536 10.591 9.408 1.00 0.00 C ATOM 0 H TRP A 53 10.575 12.570 11.898 1.00 0.00 H new ATOM 0 HA TRP A 53 11.192 13.134 9.211 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.643 11.406 8.720 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.583 10.948 10.126 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.191 11.253 12.589 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.723 10.679 13.080 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.461 11.371 7.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.289 10.309 11.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.094 10.930 7.363 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.500 10.395 9.176 1.00 0.00 H new ATOM 859 N LEU A 54 8.408 14.345 10.440 1.00 0.00 N ATOM 860 CA LEU A 54 7.351 15.319 10.251 1.00 0.00 C ATOM 861 C LEU A 54 7.929 16.726 10.151 1.00 0.00 C ATOM 862 O LEU A 54 7.379 17.599 9.483 1.00 0.00 O ATOM 863 CB LEU A 54 6.428 15.224 11.435 1.00 0.00 C ATOM 864 CG LEU A 54 5.913 13.812 11.463 1.00 0.00 C ATOM 865 CD1 LEU A 54 4.919 13.643 12.574 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.226 13.516 10.145 1.00 0.00 C ATOM 0 H LEU A 54 8.408 13.899 11.357 1.00 0.00 H new ATOM 0 HA LEU A 54 6.813 15.115 9.325 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.956 15.463 12.358 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.607 15.935 11.344 1.00 0.00 H new ATOM 0 HG LEU A 54 6.748 13.130 11.623 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.554 12.616 12.583 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.398 13.866 13.528 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.082 14.324 12.420 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.848 12.494 10.153 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.396 14.209 10.004 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.939 13.633 9.329 1.00 0.00 H new ATOM 878 N SER A 55 9.038 16.940 10.818 1.00 0.00 N ATOM 879 CA SER A 55 9.678 18.237 10.786 1.00 0.00 C ATOM 880 C SER A 55 10.164 18.526 9.363 1.00 0.00 C ATOM 881 O SER A 55 9.926 19.599 8.818 1.00 0.00 O ATOM 882 CB SER A 55 10.857 18.247 11.749 1.00 0.00 C ATOM 883 OG SER A 55 10.437 17.767 13.018 1.00 0.00 O ATOM 0 H SER A 55 9.515 16.240 11.386 1.00 0.00 H new ATOM 0 HA SER A 55 8.966 19.006 11.087 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.662 17.623 11.361 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.254 19.258 11.844 1.00 0.00 H new ATOM 0 HG SER A 55 11.184 17.817 13.650 1.00 0.00 H new ATOM 889 N SER A 56 10.847 17.556 8.773 1.00 0.00 N ATOM 890 CA SER A 56 11.366 17.708 7.426 1.00 0.00 C ATOM 891 C SER A 56 10.414 17.086 6.396 1.00 0.00 C ATOM 892 O SER A 56 10.840 16.321 5.532 1.00 0.00 O ATOM 893 CB SER A 56 12.729 17.034 7.333 1.00 0.00 C ATOM 894 OG SER A 56 13.612 17.625 8.278 1.00 0.00 O ATOM 0 H SER A 56 11.053 16.657 9.207 1.00 0.00 H new ATOM 0 HA SER A 56 11.459 18.772 7.208 1.00 0.00 H new ATOM 0 HB2 SER A 56 12.633 15.966 7.527 1.00 0.00 H new ATOM 0 HB3 SER A 56 13.132 17.140 6.326 1.00 0.00 H new ATOM 0 HG SER A 56 14.489 17.192 8.221 1.00 0.00 H new ATOM 900 N GLN A 57 9.131 17.418 6.480 1.00 0.00 N ATOM 901 CA GLN A 57 8.161 16.876 5.531 1.00 0.00 C ATOM 902 C GLN A 57 8.334 17.557 4.174 1.00 0.00 C ATOM 903 O GLN A 57 9.039 17.057 3.299 1.00 0.00 O ATOM 904 CB GLN A 57 6.738 17.107 6.032 1.00 0.00 C ATOM 905 CG GLN A 57 6.495 16.292 7.289 1.00 0.00 C ATOM 906 CD GLN A 57 6.057 14.873 6.933 1.00 0.00 C ATOM 907 OE1 GLN A 57 6.821 13.890 7.318 1.00 0.00 O flip ATOM 908 NE2 GLN A 57 5.024 14.661 6.301 1.00 0.00 N flip ATOM 0 H GLN A 57 8.741 18.048 7.181 1.00 0.00 H new ATOM 0 HA GLN A 57 8.333 15.804 5.432 1.00 0.00 H new ATOM 0 HB2 GLN A 57 6.583 18.166 6.239 1.00 0.00 H new ATOM 0 HB3 GLN A 57 6.021 16.825 5.261 1.00 0.00 H new ATOM 0 HG2 GLN A 57 7.405 16.258 7.888 1.00 0.00 H new ATOM 0 HG3 GLN A 57 5.730 16.773 7.898 1.00 0.00 H new ATOM 0 HE21 GLN A 57 4.437 15.441 6.007 1.00 0.00 H new ATOM 0 HE22 GLN A 57 4.754 13.705 6.071 1.00 0.00 H new ATOM 917 N ARG A 58 7.694 18.703 4.009 1.00 0.00 N ATOM 918 CA ARG A 58 7.792 19.443 2.765 1.00 0.00 C ATOM 919 C ARG A 58 9.090 20.257 2.741 1.00 0.00 C ATOM 920 O ARG A 58 9.527 20.708 1.683 1.00 0.00 O ATOM 921 CB ARG A 58 6.599 20.386 2.624 1.00 0.00 C ATOM 922 CG ARG A 58 5.365 19.607 2.166 1.00 0.00 C ATOM 923 CD ARG A 58 4.825 18.752 3.310 1.00 0.00 C ATOM 924 NE ARG A 58 4.474 19.594 4.447 1.00 0.00 N ATOM 925 CZ ARG A 58 3.935 19.077 5.548 1.00 0.00 C ATOM 926 NH1 ARG A 58 3.691 17.791 5.624 1.00 0.00 N ATOM 927 NH2 ARG A 58 3.640 19.856 6.558 1.00 0.00 N ATOM 0 H ARG A 58 7.104 19.138 4.718 1.00 0.00 H new ATOM 0 HA ARG A 58 7.794 18.736 1.935 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.397 20.875 3.577 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.830 21.172 1.905 1.00 0.00 H new ATOM 0 HG2 ARG A 58 4.595 20.299 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.621 18.972 1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 58 3.949 18.196 2.976 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.573 18.018 3.609 1.00 0.00 H new ATOM 0 HE ARG A 58 4.645 20.598 4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.915 17.182 4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.278 17.399 6.470 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.823 20.858 6.500 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.227 19.461 7.403 1.00 0.00 H new ATOM 941 N SER A 59 9.701 20.440 3.908 1.00 0.00 N ATOM 942 CA SER A 59 10.937 21.198 3.995 1.00 0.00 C ATOM 943 C SER A 59 11.693 20.771 5.247 1.00 0.00 C ATOM 944 O SER A 59 11.082 20.496 6.275 1.00 0.00 O ATOM 945 CB SER A 59 10.629 22.691 4.075 1.00 0.00 C ATOM 946 OG SER A 59 9.978 23.109 2.885 1.00 0.00 O ATOM 0 H SER A 59 9.361 20.076 4.798 1.00 0.00 H new ATOM 0 HA SER A 59 11.542 21.007 3.109 1.00 0.00 H new ATOM 0 HB2 SER A 59 9.996 22.896 4.939 1.00 0.00 H new ATOM 0 HB3 SER A 59 11.551 23.256 4.214 1.00 0.00 H new ATOM 0 HG SER A 59 9.780 24.067 2.940 1.00 0.00 H new ATOM 952 N LYS A 60 13.012 20.714 5.155 1.00 0.00 N ATOM 953 CA LYS A 60 13.822 20.314 6.298 1.00 0.00 C ATOM 954 C LYS A 60 13.796 21.404 7.369 1.00 0.00 C ATOM 955 O LYS A 60 14.771 22.132 7.552 1.00 0.00 O ATOM 956 CB LYS A 60 15.259 20.066 5.854 1.00 0.00 C ATOM 957 CG LYS A 60 15.295 18.890 4.883 1.00 0.00 C ATOM 958 CD LYS A 60 16.743 18.538 4.564 1.00 0.00 C ATOM 959 CE LYS A 60 16.775 17.326 3.639 1.00 0.00 C ATOM 960 NZ LYS A 60 18.188 16.936 3.375 1.00 0.00 N ATOM 0 H LYS A 60 13.541 20.936 4.312 1.00 0.00 H new ATOM 0 HA LYS A 60 13.410 19.395 6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 60 15.662 20.959 5.376 1.00 0.00 H new ATOM 0 HB3 LYS A 60 15.887 19.856 6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 60 14.788 18.029 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 60 14.761 19.144 3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 60 17.239 19.385 4.090 1.00 0.00 H new ATOM 0 HD3 LYS A 60 17.288 18.323 5.483 1.00 0.00 H new ATOM 0 HE2 LYS A 60 16.237 16.495 4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 60 16.270 17.558 2.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 18.208 16.109 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 18.688 17.728 2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 18.656 16.698 4.273 1.00 0.00 H new ATOM 974 N ASN A 61 12.675 21.508 8.073 1.00 0.00 N ATOM 975 CA ASN A 61 12.534 22.509 9.120 1.00 0.00 C ATOM 976 C ASN A 61 13.505 22.215 10.263 1.00 0.00 C ATOM 977 O ASN A 61 13.183 21.487 11.198 1.00 0.00 O ATOM 978 CB ASN A 61 11.102 22.503 9.643 1.00 0.00 C ATOM 979 CG ASN A 61 10.149 22.993 8.550 1.00 0.00 C ATOM 980 OD1 ASN A 61 10.136 24.171 8.196 1.00 0.00 O ATOM 981 ND2 ASN A 61 9.358 22.123 7.988 1.00 0.00 N ATOM 0 H ASN A 61 11.856 20.915 7.938 1.00 0.00 H new ATOM 0 HA ASN A 61 12.764 23.491 8.707 1.00 0.00 H new ATOM 0 HB2 ASN A 61 10.824 21.497 9.957 1.00 0.00 H new ATOM 0 HB3 ASN A 61 11.023 23.144 10.521 1.00 0.00 H new ATOM 0 HD21 ASN A 61 8.721 22.417 7.248 1.00 0.00 H new ATOM 0 HD22 ASN A 61 9.376 21.148 8.288 1.00 0.00 H new ATOM 988 N SER A 62 14.695 22.786 10.173 1.00 0.00 N ATOM 989 CA SER A 62 15.706 22.579 11.195 1.00 0.00 C ATOM 990 C SER A 62 15.388 23.426 12.427 1.00 0.00 C ATOM 991 O SER A 62 14.666 24.418 12.345 1.00 0.00 O ATOM 992 CB SER A 62 17.076 22.961 10.644 1.00 0.00 C ATOM 993 OG SER A 62 17.386 22.136 9.527 1.00 0.00 O ATOM 0 H SER A 62 14.983 23.394 9.406 1.00 0.00 H new ATOM 0 HA SER A 62 15.713 21.528 11.482 1.00 0.00 H new ATOM 0 HB2 SER A 62 17.081 24.010 10.347 1.00 0.00 H new ATOM 0 HB3 SER A 62 17.836 22.845 11.417 1.00 0.00 H new ATOM 0 HG SER A 62 18.266 22.383 9.172 1.00 0.00 H new ATOM 999 N SER A 63 15.932 23.026 13.565 1.00 0.00 N ATOM 1000 CA SER A 63 15.703 23.751 14.804 1.00 0.00 C ATOM 1001 C SER A 63 17.040 24.082 15.466 1.00 0.00 C ATOM 1002 O SER A 63 18.058 23.697 14.917 1.00 0.00 O ATOM 1003 CB SER A 63 14.859 22.900 15.747 1.00 0.00 C ATOM 1004 OG SER A 63 13.622 22.584 15.124 1.00 0.00 O ATOM 1005 OXT SER A 63 17.022 24.711 16.510 1.00 0.00 O ATOM 0 H SER A 63 16.533 22.207 13.656 1.00 0.00 H new ATOM 0 HA SER A 63 15.174 24.678 14.584 1.00 0.00 H new ATOM 0 HB2 SER A 63 15.393 21.985 16.004 1.00 0.00 H new ATOM 0 HB3 SER A 63 14.682 23.438 16.678 1.00 0.00 H new ATOM 0 HG SER A 63 13.081 22.036 15.730 1.00 0.00 H new TER 1011 SER A 63 HETATM 1012 ZN ZN A 64 7.674 4.237 16.941 1.00 0.00 ZN HETATM 1013 ZN ZN A 65 8.779 6.047 19.219 1.00 0.00 ZN