USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 389 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 37 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -131:sc= 0.154 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= -0.47 (180deg=-0.488) USER MOD Single : A 6 SER OG : rot 140:sc= 0.0617 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0195) USER MOD Single : A 11 GLN : amide:sc= 0.706 K(o=0.71,f=-0.54) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 18 GLN : amide:sc= 1.15 K(o=1.1,f=-6.7!) USER MOD Single : A 19 SER OG : rot 78:sc= 1.23 USER MOD Single : A 21 GLN : amide:sc= -1.18! C(o=-1.2!,f=-3!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.406 K(o=-0.41,f=-4.5!) USER MOD Single : A 35 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.1) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.0044 F(o=-0.96,f=-0.0044) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 45 GLN : amide:sc= 0.666 K(o=0.67,f=-0.098) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.340 7.244 -8.668 1.00 0.00 N ATOM 2 CA ARG A 1 9.153 6.456 -9.610 1.00 0.00 C ATOM 3 C ARG A 1 9.008 5.005 -9.219 1.00 0.00 C ATOM 4 O ARG A 1 8.611 4.718 -8.083 1.00 0.00 O ATOM 5 CB ARG A 1 10.658 6.823 -9.528 1.00 0.00 C ATOM 6 CG ARG A 1 11.021 8.302 -9.686 1.00 0.00 C ATOM 7 CD ARG A 1 10.492 8.910 -10.979 1.00 0.00 C ATOM 8 NE ARG A 1 10.981 8.226 -12.183 1.00 0.00 N ATOM 9 CZ ARG A 1 10.407 8.324 -13.401 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.361 9.132 -13.583 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.901 7.637 -14.428 1.00 0.00 N ATOM 0 H1 ARG A 1 7.739 7.907 -9.198 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.740 6.605 -8.109 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.966 7.777 -8.031 1.00 0.00 H new ATOM 0 HA ARG A 1 8.809 6.658 -10.625 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.038 6.482 -8.565 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.187 6.260 -10.297 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.623 8.861 -8.839 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.105 8.409 -9.657 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.403 8.879 -10.968 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.780 9.960 -11.023 1.00 0.00 H new ATOM 0 HE ARG A 1 11.809 7.638 -12.093 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.995 9.676 -12.802 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.928 9.206 -14.503 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.714 7.036 -14.295 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.467 7.712 -15.348 1.00 0.00 H new ATOM 27 N GLY A 2 9.341 4.097 -10.119 1.00 0.00 N ATOM 28 CA GLY A 2 9.239 2.692 -9.810 1.00 0.00 C ATOM 29 C GLY A 2 7.805 2.231 -9.808 1.00 0.00 C ATOM 30 O GLY A 2 6.963 2.814 -10.526 1.00 0.00 O ATOM 0 H GLY A 2 9.680 4.309 -11.057 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.807 2.115 -10.540 1.00 0.00 H new ATOM 0 HA3 GLY A 2 9.686 2.499 -8.835 1.00 0.00 H new ATOM 34 N PRO A 3 7.479 1.201 -9.028 1.00 0.00 N ATOM 35 CA PRO A 3 6.115 0.718 -8.913 1.00 0.00 C ATOM 36 C PRO A 3 5.247 1.709 -8.144 1.00 0.00 C ATOM 37 O PRO A 3 5.758 2.510 -7.342 1.00 0.00 O ATOM 38 CB PRO A 3 6.254 -0.598 -8.133 1.00 0.00 C ATOM 39 CG PRO A 3 7.531 -0.464 -7.377 1.00 0.00 C ATOM 40 CD PRO A 3 8.423 0.418 -8.206 1.00 0.00 C ATOM 0 HA PRO A 3 5.635 0.587 -9.883 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.410 -0.749 -7.459 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.282 -1.455 -8.806 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.357 -0.026 -6.394 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.991 -1.439 -7.215 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.040 1.064 -7.581 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.102 -0.169 -8.825 1.00 0.00 H new ATOM 48 N ASP A 4 3.957 1.653 -8.395 1.00 0.00 N ATOM 49 CA ASP A 4 2.971 2.524 -7.755 1.00 0.00 C ATOM 50 C ASP A 4 2.980 2.310 -6.273 1.00 0.00 C ATOM 51 O ASP A 4 3.274 1.200 -5.810 1.00 0.00 O ATOM 52 CB ASP A 4 1.547 2.219 -8.252 1.00 0.00 C ATOM 53 CG ASP A 4 1.307 2.548 -9.698 1.00 0.00 C ATOM 54 OD1 ASP A 4 0.807 3.656 -9.993 1.00 0.00 O ATOM 55 OD2 ASP A 4 1.610 1.706 -10.578 1.00 0.00 O ATOM 0 H ASP A 4 3.549 0.994 -9.058 1.00 0.00 H new ATOM 0 HA ASP A 4 3.240 3.550 -8.006 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.340 1.161 -8.094 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.836 2.777 -7.643 1.00 0.00 H new ATOM 60 N LYS A 5 2.626 3.339 -5.524 1.00 0.00 N ATOM 61 CA LYS A 5 2.546 3.243 -4.071 1.00 0.00 C ATOM 62 C LYS A 5 1.563 2.149 -3.666 1.00 0.00 C ATOM 63 O LYS A 5 1.811 1.370 -2.752 1.00 0.00 O ATOM 64 CB LYS A 5 2.166 4.598 -3.432 1.00 0.00 C ATOM 65 CG LYS A 5 0.862 5.221 -3.933 1.00 0.00 C ATOM 66 CD LYS A 5 0.611 6.552 -3.250 1.00 0.00 C ATOM 67 CE LYS A 5 -0.595 7.286 -3.822 1.00 0.00 C ATOM 68 NZ LYS A 5 -1.871 6.565 -3.608 1.00 0.00 N ATOM 0 H LYS A 5 2.387 4.258 -5.898 1.00 0.00 H new ATOM 0 HA LYS A 5 3.534 2.976 -3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.092 4.463 -2.353 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.977 5.304 -3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.912 5.363 -5.013 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.030 4.544 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.458 6.386 -2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.496 7.181 -3.351 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.662 8.273 -3.365 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.446 7.439 -4.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.667 7.184 -3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.891 5.712 -4.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.952 6.292 -2.608 1.00 0.00 H new ATOM 82 N SER A 6 0.490 2.062 -4.413 1.00 0.00 N ATOM 83 CA SER A 6 -0.546 1.096 -4.195 1.00 0.00 C ATOM 84 C SER A 6 -0.021 -0.324 -4.440 1.00 0.00 C ATOM 85 O SER A 6 -0.295 -1.257 -3.664 1.00 0.00 O ATOM 86 CB SER A 6 -1.659 1.407 -5.173 1.00 0.00 C ATOM 87 OG SER A 6 -1.854 2.818 -5.252 1.00 0.00 O ATOM 0 H SER A 6 0.313 2.678 -5.207 1.00 0.00 H new ATOM 0 HA SER A 6 -0.901 1.146 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.412 1.009 -6.157 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.581 0.921 -4.855 1.00 0.00 H new ATOM 0 HG SER A 6 -2.019 3.074 -6.184 1.00 0.00 H new ATOM 93 N TYR A 7 0.775 -0.461 -5.481 1.00 0.00 N ATOM 94 CA TYR A 7 1.267 -1.744 -5.900 1.00 0.00 C ATOM 95 C TYR A 7 2.415 -2.204 -5.022 1.00 0.00 C ATOM 96 O TYR A 7 2.516 -3.383 -4.711 1.00 0.00 O ATOM 97 CB TYR A 7 1.672 -1.697 -7.372 1.00 0.00 C ATOM 98 CG TYR A 7 2.030 -3.045 -7.959 1.00 0.00 C ATOM 99 CD1 TYR A 7 1.043 -3.970 -8.270 1.00 0.00 C ATOM 100 CD2 TYR A 7 3.346 -3.388 -8.206 1.00 0.00 C ATOM 101 CE1 TYR A 7 1.362 -5.198 -8.808 1.00 0.00 C ATOM 102 CE2 TYR A 7 3.677 -4.613 -8.743 1.00 0.00 C ATOM 103 CZ TYR A 7 2.682 -5.513 -9.042 1.00 0.00 C ATOM 104 OH TYR A 7 3.011 -6.746 -9.571 1.00 0.00 O ATOM 0 H TYR A 7 1.095 0.318 -6.056 1.00 0.00 H new ATOM 0 HA TYR A 7 0.466 -2.475 -5.790 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.853 -1.268 -7.949 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.525 -1.027 -7.482 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.008 -3.723 -8.087 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.130 -2.682 -7.974 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.583 -5.908 -9.044 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.711 -4.864 -8.928 1.00 0.00 H new ATOM 0 HH TYR A 7 3.983 -6.808 -9.675 1.00 0.00 H new ATOM 114 N LYS A 8 3.266 -1.285 -4.598 1.00 0.00 N ATOM 115 CA LYS A 8 4.382 -1.652 -3.761 1.00 0.00 C ATOM 116 C LYS A 8 3.911 -2.046 -2.368 1.00 0.00 C ATOM 117 O LYS A 8 4.506 -2.919 -1.729 1.00 0.00 O ATOM 118 CB LYS A 8 5.460 -0.561 -3.734 1.00 0.00 C ATOM 119 CG LYS A 8 5.046 0.764 -3.104 1.00 0.00 C ATOM 120 CD LYS A 8 6.158 1.813 -3.212 1.00 0.00 C ATOM 121 CE LYS A 8 7.384 1.471 -2.360 1.00 0.00 C ATOM 122 NZ LYS A 8 7.110 1.575 -0.907 1.00 0.00 N ATOM 0 H LYS A 8 3.202 -0.291 -4.820 1.00 0.00 H new ATOM 0 HA LYS A 8 4.855 -2.531 -4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.325 -0.945 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.783 -0.370 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.146 1.135 -3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.795 0.606 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.461 1.908 -4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.767 2.783 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.714 0.459 -2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.203 2.141 -2.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.993 1.434 -0.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.724 2.517 -0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.420 0.847 -0.631 1.00 0.00 H new ATOM 136 N ARG A 9 2.828 -1.428 -1.895 1.00 0.00 N ATOM 137 CA ARG A 9 2.256 -1.827 -0.619 1.00 0.00 C ATOM 138 C ARG A 9 1.615 -3.194 -0.750 1.00 0.00 C ATOM 139 O ARG A 9 1.698 -4.022 0.161 1.00 0.00 O ATOM 140 CB ARG A 9 1.251 -0.817 -0.074 1.00 0.00 C ATOM 141 CG ARG A 9 1.839 0.535 0.279 1.00 0.00 C ATOM 142 CD ARG A 9 0.863 1.337 1.114 1.00 0.00 C ATOM 143 NE ARG A 9 0.621 0.684 2.416 1.00 0.00 N ATOM 144 CZ ARG A 9 -0.375 0.972 3.267 1.00 0.00 C ATOM 145 NH1 ARG A 9 -1.276 1.902 2.967 1.00 0.00 N ATOM 146 NH2 ARG A 9 -0.464 0.321 4.424 1.00 0.00 N ATOM 0 H ARG A 9 2.342 -0.666 -2.368 1.00 0.00 H new ATOM 0 HA ARG A 9 3.073 -1.868 0.101 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.463 -0.673 -0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.781 -1.237 0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.771 0.401 0.828 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.082 1.082 -0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.255 2.341 1.274 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.079 1.444 0.576 1.00 0.00 H new ATOM 0 HE ARG A 9 1.270 -0.053 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.214 2.405 2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.029 2.113 3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.224 -0.394 4.661 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.220 0.537 5.074 1.00 0.00 H new ATOM 160 N LEU A 10 1.001 -3.436 -1.912 1.00 0.00 N ATOM 161 CA LEU A 10 0.418 -4.732 -2.225 1.00 0.00 C ATOM 162 C LEU A 10 1.476 -5.815 -2.135 1.00 0.00 C ATOM 163 O LEU A 10 1.254 -6.835 -1.486 1.00 0.00 O ATOM 164 CB LEU A 10 -0.250 -4.725 -3.618 1.00 0.00 C ATOM 165 CG LEU A 10 -0.705 -6.091 -4.183 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.644 -6.813 -3.231 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.353 -5.922 -5.546 1.00 0.00 C ATOM 0 H LEU A 10 0.898 -2.742 -2.652 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.360 -4.944 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.120 -4.070 -3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.448 -4.280 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 10 0.187 -6.708 -4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.940 -7.768 -3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.136 -6.988 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.530 -6.202 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.665 -6.896 -5.924 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.223 -5.271 -5.457 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.637 -5.477 -6.237 1.00 0.00 H new ATOM 179 N GLN A 11 2.632 -5.560 -2.753 1.00 0.00 N ATOM 180 CA GLN A 11 3.777 -6.481 -2.727 1.00 0.00 C ATOM 181 C GLN A 11 4.135 -6.853 -1.291 1.00 0.00 C ATOM 182 O GLN A 11 4.280 -8.023 -0.964 1.00 0.00 O ATOM 183 CB GLN A 11 5.003 -5.842 -3.380 1.00 0.00 C ATOM 184 CG GLN A 11 4.835 -5.448 -4.827 1.00 0.00 C ATOM 185 CD GLN A 11 6.054 -4.732 -5.368 1.00 0.00 C ATOM 186 OE1 GLN A 11 7.188 -4.980 -4.948 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.835 -3.818 -6.262 1.00 0.00 N ATOM 0 H GLN A 11 2.803 -4.708 -3.287 1.00 0.00 H new ATOM 0 HA GLN A 11 3.490 -7.375 -3.281 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.277 -4.955 -2.809 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.838 -6.539 -3.306 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.644 -6.339 -5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.962 -4.803 -4.928 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.885 -3.639 -6.587 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.613 -3.278 -6.640 1.00 0.00 H new ATOM 196 N GLU A 12 4.256 -5.846 -0.447 1.00 0.00 N ATOM 197 CA GLU A 12 4.604 -6.037 0.955 1.00 0.00 C ATOM 198 C GLU A 12 3.535 -6.840 1.676 1.00 0.00 C ATOM 199 O GLU A 12 3.839 -7.815 2.370 1.00 0.00 O ATOM 200 CB GLU A 12 4.782 -4.686 1.626 1.00 0.00 C ATOM 201 CG GLU A 12 5.959 -3.891 1.103 1.00 0.00 C ATOM 202 CD GLU A 12 7.293 -4.440 1.544 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.927 -3.815 2.426 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.738 -5.489 1.030 1.00 0.00 O ATOM 0 H GLU A 12 4.116 -4.871 -0.711 1.00 0.00 H new ATOM 0 HA GLU A 12 5.539 -6.594 1.007 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.872 -4.101 1.490 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.906 -4.838 2.698 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.923 -3.875 0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.870 -2.858 1.440 1.00 0.00 H new ATOM 211 N CYS A 13 2.294 -6.449 1.468 1.00 0.00 N ATOM 212 CA CYS A 13 1.159 -7.087 2.105 1.00 0.00 C ATOM 213 C CYS A 13 1.082 -8.562 1.733 1.00 0.00 C ATOM 214 O CYS A 13 0.996 -9.428 2.616 1.00 0.00 O ATOM 215 CB CYS A 13 -0.141 -6.365 1.738 1.00 0.00 C ATOM 216 SG CYS A 13 -1.624 -6.946 2.639 1.00 0.00 S ATOM 0 H CYS A 13 2.043 -5.677 0.850 1.00 0.00 H new ATOM 0 HA CYS A 13 1.295 -7.021 3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.013 -5.299 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.315 -6.481 0.668 1.00 0.00 H new ATOM 221 N GLN A 14 1.169 -8.864 0.437 1.00 0.00 N ATOM 222 CA GLN A 14 1.090 -10.236 0.000 1.00 0.00 C ATOM 223 C GLN A 14 2.299 -11.036 0.438 1.00 0.00 C ATOM 224 O GLN A 14 2.150 -12.179 0.801 1.00 0.00 O ATOM 225 CB GLN A 14 0.795 -10.396 -1.497 1.00 0.00 C ATOM 226 CG GLN A 14 1.751 -9.685 -2.418 1.00 0.00 C ATOM 227 CD GLN A 14 1.498 -10.007 -3.859 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.642 -9.255 -4.485 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 2.060 -10.951 -4.400 1.00 0.00 N flip ATOM 0 H GLN A 14 1.292 -8.180 -0.310 1.00 0.00 H new ATOM 0 HA GLN A 14 0.220 -10.656 0.505 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.803 -11.458 -1.741 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.213 -10.031 -1.693 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.664 -8.609 -2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.773 -9.961 -2.160 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.726 -11.517 -3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.862 -11.171 -5.376 1.00 0.00 H new ATOM 238 N ARG A 15 3.492 -10.419 0.447 1.00 0.00 N ATOM 239 CA ARG A 15 4.704 -11.083 0.963 1.00 0.00 C ATOM 240 C ARG A 15 4.485 -11.549 2.389 1.00 0.00 C ATOM 241 O ARG A 15 4.850 -12.676 2.750 1.00 0.00 O ATOM 242 CB ARG A 15 5.924 -10.159 0.898 1.00 0.00 C ATOM 243 CG ARG A 15 6.619 -10.092 -0.460 1.00 0.00 C ATOM 244 CD ARG A 15 7.552 -11.285 -0.695 1.00 0.00 C ATOM 245 NE ARG A 15 6.871 -12.594 -0.751 1.00 0.00 N ATOM 246 CZ ARG A 15 7.315 -13.715 -0.149 1.00 0.00 C ATOM 247 NH1 ARG A 15 8.345 -13.674 0.691 1.00 0.00 N ATOM 248 NH2 ARG A 15 6.700 -14.863 -0.378 1.00 0.00 N ATOM 0 H ARG A 15 3.644 -9.470 0.106 1.00 0.00 H new ATOM 0 HA ARG A 15 4.900 -11.947 0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.613 -9.153 1.179 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.649 -10.488 1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.868 -10.060 -1.249 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.192 -9.167 -0.527 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.091 -11.130 -1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.296 -11.311 0.101 1.00 0.00 H new ATOM 0 HE ARG A 15 6.003 -12.654 -1.283 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.809 -12.787 0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.671 -14.530 1.140 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.897 -14.895 -1.006 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.029 -15.717 0.073 1.00 0.00 H new ATOM 262 N ARG A 16 3.850 -10.701 3.179 1.00 0.00 N ATOM 263 CA ARG A 16 3.523 -11.036 4.553 1.00 0.00 C ATOM 264 C ARG A 16 2.542 -12.180 4.587 1.00 0.00 C ATOM 265 O ARG A 16 2.768 -13.173 5.279 1.00 0.00 O ATOM 266 CB ARG A 16 2.984 -9.827 5.322 1.00 0.00 C ATOM 267 CG ARG A 16 3.984 -8.693 5.507 1.00 0.00 C ATOM 268 CD ARG A 16 5.158 -9.118 6.377 1.00 0.00 C ATOM 269 NE ARG A 16 4.735 -9.497 7.735 1.00 0.00 N ATOM 270 CZ ARG A 16 5.459 -10.223 8.594 1.00 0.00 C ATOM 271 NH1 ARG A 16 6.632 -10.734 8.222 1.00 0.00 N ATOM 272 NH2 ARG A 16 4.999 -10.439 9.824 1.00 0.00 N ATOM 0 H ARG A 16 3.549 -9.770 2.890 1.00 0.00 H new ATOM 0 HA ARG A 16 4.442 -11.345 5.051 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.110 -9.440 4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.646 -10.159 6.304 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.351 -8.368 4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.485 -7.837 5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.669 -9.960 5.909 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.878 -8.302 6.437 1.00 0.00 H new ATOM 0 HE ARG A 16 3.816 -9.181 8.046 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.982 -10.572 7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.180 -11.287 8.881 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.099 -10.052 10.107 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.547 -10.992 10.483 1.00 0.00 H new ATOM 286 N CYS A 17 1.499 -12.069 3.800 1.00 0.00 N ATOM 287 CA CYS A 17 0.493 -13.110 3.702 1.00 0.00 C ATOM 288 C CYS A 17 1.095 -14.445 3.292 1.00 0.00 C ATOM 289 O CYS A 17 0.719 -15.464 3.806 1.00 0.00 O ATOM 290 CB CYS A 17 -0.590 -12.717 2.717 1.00 0.00 C ATOM 291 SG CYS A 17 -1.558 -11.274 3.220 1.00 0.00 S ATOM 0 H CYS A 17 1.320 -11.258 3.209 1.00 0.00 H new ATOM 0 HA CYS A 17 0.057 -13.225 4.694 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.130 -12.513 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.264 -13.562 2.578 1.00 0.00 H new ATOM 296 N GLN A 18 2.054 -14.417 2.395 1.00 0.00 N ATOM 297 CA GLN A 18 2.694 -15.629 1.901 1.00 0.00 C ATOM 298 C GLN A 18 3.631 -16.243 2.927 1.00 0.00 C ATOM 299 O GLN A 18 4.036 -17.394 2.800 1.00 0.00 O ATOM 300 CB GLN A 18 3.445 -15.334 0.618 1.00 0.00 C ATOM 301 CG GLN A 18 2.548 -14.834 -0.480 1.00 0.00 C ATOM 302 CD GLN A 18 3.287 -14.524 -1.760 1.00 0.00 C ATOM 303 OE1 GLN A 18 4.453 -14.126 -1.746 1.00 0.00 O ATOM 304 NE2 GLN A 18 2.634 -14.708 -2.863 1.00 0.00 N ATOM 0 H GLN A 18 2.417 -13.557 1.983 1.00 0.00 H new ATOM 0 HA GLN A 18 1.907 -16.357 1.705 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.217 -14.591 0.817 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.952 -16.239 0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.782 -15.582 -0.683 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.034 -13.936 -0.139 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.669 -15.039 -2.836 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.084 -14.522 -3.759 1.00 0.00 H new ATOM 313 N SER A 19 3.971 -15.492 3.924 1.00 0.00 N ATOM 314 CA SER A 19 4.862 -15.975 4.930 1.00 0.00 C ATOM 315 C SER A 19 4.075 -16.436 6.160 1.00 0.00 C ATOM 316 O SER A 19 4.277 -17.542 6.669 1.00 0.00 O ATOM 317 CB SER A 19 5.850 -14.874 5.293 1.00 0.00 C ATOM 318 OG SER A 19 6.500 -14.380 4.121 1.00 0.00 O ATOM 0 H SER A 19 3.643 -14.536 4.064 1.00 0.00 H new ATOM 0 HA SER A 19 5.415 -16.834 4.549 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.328 -14.061 5.797 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.592 -15.259 5.993 1.00 0.00 H new ATOM 0 HG SER A 19 5.896 -13.774 3.643 1.00 0.00 H new ATOM 324 N GLU A 20 3.171 -15.601 6.610 1.00 0.00 N ATOM 325 CA GLU A 20 2.413 -15.865 7.805 1.00 0.00 C ATOM 326 C GLU A 20 1.217 -16.775 7.539 1.00 0.00 C ATOM 327 O GLU A 20 0.743 -17.465 8.442 1.00 0.00 O ATOM 328 CB GLU A 20 1.928 -14.540 8.354 1.00 0.00 C ATOM 329 CG GLU A 20 3.051 -13.553 8.603 1.00 0.00 C ATOM 330 CD GLU A 20 3.931 -13.932 9.764 1.00 0.00 C ATOM 331 OE1 GLU A 20 3.622 -13.529 10.914 1.00 0.00 O ATOM 332 OE2 GLU A 20 4.953 -14.605 9.562 1.00 0.00 O ATOM 0 H GLU A 20 2.941 -14.717 6.156 1.00 0.00 H new ATOM 0 HA GLU A 20 3.056 -16.380 8.519 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.216 -14.102 7.654 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.392 -14.714 9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.662 -13.474 7.704 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.625 -12.567 8.786 1.00 0.00 H new ATOM 339 N GLN A 21 0.725 -16.785 6.320 1.00 0.00 N ATOM 340 CA GLN A 21 -0.473 -17.522 5.994 1.00 0.00 C ATOM 341 C GLN A 21 -0.209 -18.475 4.846 1.00 0.00 C ATOM 342 O GLN A 21 0.767 -18.320 4.096 1.00 0.00 O ATOM 343 CB GLN A 21 -1.587 -16.538 5.606 1.00 0.00 C ATOM 344 CG GLN A 21 -1.923 -15.520 6.688 1.00 0.00 C ATOM 345 CD GLN A 21 -2.670 -16.114 7.849 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.896 -16.119 7.861 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.973 -16.641 8.803 1.00 0.00 N ATOM 0 H GLN A 21 1.141 -16.286 5.533 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.782 -18.101 6.864 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.289 -16.006 4.702 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.487 -17.103 5.362 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.000 -15.068 7.051 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.520 -14.719 6.252 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.954 -16.620 8.762 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.442 -17.078 9.596 1.00 0.00 H new ATOM 356 N GLN A 22 -1.057 -19.455 4.715 1.00 0.00 N ATOM 357 CA GLN A 22 -0.973 -20.411 3.644 1.00 0.00 C ATOM 358 C GLN A 22 -2.344 -20.933 3.318 1.00 0.00 C ATOM 359 O GLN A 22 -3.274 -20.733 4.101 1.00 0.00 O ATOM 360 CB GLN A 22 -0.011 -21.556 3.982 1.00 0.00 C ATOM 361 CG GLN A 22 -0.284 -22.250 5.299 1.00 0.00 C ATOM 362 CD GLN A 22 0.709 -23.345 5.574 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.497 -24.508 5.210 1.00 0.00 O ATOM 364 NE2 GLN A 22 1.799 -23.001 6.195 1.00 0.00 N ATOM 0 H GLN A 22 -1.835 -19.616 5.355 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.570 -19.907 2.766 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.054 -22.296 3.182 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.006 -21.164 3.999 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.252 -21.520 6.107 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.291 -22.668 5.287 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.939 -22.032 6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.513 -23.700 6.397 1.00 0.00 H new ATOM 373 N GLY A 23 -2.468 -21.525 2.145 1.00 0.00 N ATOM 374 CA GLY A 23 -3.706 -22.139 1.691 1.00 0.00 C ATOM 375 C GLY A 23 -4.909 -21.212 1.709 1.00 0.00 C ATOM 376 O GLY A 23 -4.939 -20.177 1.016 1.00 0.00 O ATOM 0 H GLY A 23 -1.705 -21.595 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.563 -22.509 0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.920 -23.004 2.319 1.00 0.00 H new ATOM 380 N GLN A 24 -5.876 -21.565 2.518 1.00 0.00 N ATOM 381 CA GLN A 24 -7.116 -20.830 2.648 1.00 0.00 C ATOM 382 C GLN A 24 -6.865 -19.509 3.343 1.00 0.00 C ATOM 383 O GLN A 24 -7.408 -18.482 2.970 1.00 0.00 O ATOM 384 CB GLN A 24 -8.128 -21.659 3.440 1.00 0.00 C ATOM 385 CG GLN A 24 -9.466 -20.976 3.669 1.00 0.00 C ATOM 386 CD GLN A 24 -10.395 -21.814 4.512 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.349 -23.039 4.483 1.00 0.00 O ATOM 388 NE2 GLN A 24 -11.241 -21.176 5.267 1.00 0.00 N ATOM 0 H GLN A 24 -5.825 -22.388 3.119 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.520 -20.632 1.655 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.300 -22.598 2.914 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.693 -21.911 4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.303 -20.015 4.157 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.936 -20.770 2.708 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.255 -20.156 5.269 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.891 -21.696 5.857 1.00 0.00 H new ATOM 397 N ARG A 25 -5.999 -19.527 4.314 1.00 0.00 N ATOM 398 CA ARG A 25 -5.694 -18.335 5.060 1.00 0.00 C ATOM 399 C ARG A 25 -4.927 -17.349 4.199 1.00 0.00 C ATOM 400 O ARG A 25 -5.029 -16.131 4.371 1.00 0.00 O ATOM 401 CB ARG A 25 -4.934 -18.709 6.302 1.00 0.00 C ATOM 402 CG ARG A 25 -5.710 -19.668 7.179 1.00 0.00 C ATOM 403 CD ARG A 25 -7.006 -19.041 7.656 1.00 0.00 C ATOM 404 NE ARG A 25 -7.782 -19.931 8.503 1.00 0.00 N ATOM 405 CZ ARG A 25 -9.095 -19.806 8.730 1.00 0.00 C ATOM 406 NH1 ARG A 25 -9.804 -18.847 8.114 1.00 0.00 N ATOM 407 NH2 ARG A 25 -9.700 -20.646 9.555 1.00 0.00 N ATOM 0 H ARG A 25 -5.487 -20.358 4.611 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.618 -17.841 5.360 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.984 -19.163 6.022 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.701 -17.808 6.869 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.926 -20.581 6.624 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.103 -19.954 8.038 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.782 -18.127 8.206 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.605 -18.754 6.792 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.293 -20.703 8.955 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.342 -18.207 7.468 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.804 -18.758 8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.166 -21.384 10.014 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.700 -20.555 9.732 1.00 0.00 H new ATOM 421 N LEU A 26 -4.198 -17.878 3.240 1.00 0.00 N ATOM 422 CA LEU A 26 -3.469 -17.056 2.310 1.00 0.00 C ATOM 423 C LEU A 26 -4.412 -16.302 1.401 1.00 0.00 C ATOM 424 O LEU A 26 -4.244 -15.096 1.216 1.00 0.00 O ATOM 425 CB LEU A 26 -2.475 -17.882 1.500 1.00 0.00 C ATOM 426 CG LEU A 26 -1.733 -17.171 0.363 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.945 -15.990 0.889 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.814 -18.142 -0.352 1.00 0.00 C ATOM 0 H LEU A 26 -4.097 -18.881 3.087 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.900 -16.327 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.732 -18.285 2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.010 -18.731 1.075 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.471 -16.798 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.427 -15.502 0.064 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.624 -15.281 1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.215 -16.336 1.621 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.293 -17.624 -1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.086 -18.541 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.402 -18.960 -0.768 1.00 0.00 H new ATOM 440 N GLN A 27 -5.424 -16.990 0.869 1.00 0.00 N ATOM 441 CA GLN A 27 -6.358 -16.350 -0.060 1.00 0.00 C ATOM 442 C GLN A 27 -7.134 -15.230 0.634 1.00 0.00 C ATOM 443 O GLN A 27 -7.383 -14.188 0.036 1.00 0.00 O ATOM 444 CB GLN A 27 -7.323 -17.355 -0.729 1.00 0.00 C ATOM 445 CG GLN A 27 -8.324 -18.002 0.205 1.00 0.00 C ATOM 446 CD GLN A 27 -9.310 -18.911 -0.484 1.00 0.00 C ATOM 447 OE1 GLN A 27 -9.013 -19.529 -1.505 1.00 0.00 O ATOM 448 NE2 GLN A 27 -10.496 -18.993 0.063 1.00 0.00 N ATOM 0 H GLN A 27 -5.616 -17.973 1.061 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.756 -15.917 -0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.868 -16.840 -1.521 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.734 -18.139 -1.205 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.784 -18.574 0.959 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.873 -17.220 0.731 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.704 -18.465 0.910 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.212 -19.585 -0.358 1.00 0.00 H new ATOM 457 N GLU A 28 -7.471 -15.438 1.911 1.00 0.00 N ATOM 458 CA GLU A 28 -8.193 -14.437 2.682 1.00 0.00 C ATOM 459 C GLU A 28 -7.305 -13.225 2.891 1.00 0.00 C ATOM 460 O GLU A 28 -7.729 -12.070 2.688 1.00 0.00 O ATOM 461 CB GLU A 28 -8.599 -14.983 4.050 1.00 0.00 C ATOM 462 CG GLU A 28 -9.416 -16.254 4.013 1.00 0.00 C ATOM 463 CD GLU A 28 -9.860 -16.682 5.389 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.069 -16.578 5.689 1.00 0.00 O ATOM 465 OE2 GLU A 28 -9.018 -17.099 6.200 1.00 0.00 O ATOM 0 H GLU A 28 -7.253 -16.291 2.426 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.091 -14.166 2.128 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.697 -15.165 4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.170 -14.217 4.576 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.291 -16.104 3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.827 -17.050 3.558 1.00 0.00 H new ATOM 472 N CYS A 29 -6.067 -13.502 3.265 1.00 0.00 N ATOM 473 CA CYS A 29 -5.091 -12.483 3.562 1.00 0.00 C ATOM 474 C CYS A 29 -4.761 -11.668 2.317 1.00 0.00 C ATOM 475 O CYS A 29 -4.934 -10.450 2.310 1.00 0.00 O ATOM 476 CB CYS A 29 -3.821 -13.116 4.146 1.00 0.00 C ATOM 477 SG CYS A 29 -2.614 -11.923 4.826 1.00 0.00 S ATOM 0 H CYS A 29 -5.714 -14.453 3.370 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.516 -11.807 4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.108 -13.811 4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.333 -13.702 3.367 1.00 0.00 H new ATOM 482 N GLN A 30 -4.336 -12.332 1.237 1.00 0.00 N ATOM 483 CA GLN A 30 -3.949 -11.591 0.040 1.00 0.00 C ATOM 484 C GLN A 30 -5.128 -10.878 -0.625 1.00 0.00 C ATOM 485 O GLN A 30 -4.931 -9.864 -1.287 1.00 0.00 O ATOM 486 CB GLN A 30 -3.129 -12.418 -0.960 1.00 0.00 C ATOM 487 CG GLN A 30 -3.827 -13.634 -1.534 1.00 0.00 C ATOM 488 CD GLN A 30 -2.983 -14.355 -2.573 1.00 0.00 C ATOM 489 OE1 GLN A 30 -1.676 -14.294 -2.439 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -3.510 -14.957 -3.492 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.254 -13.346 1.169 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.276 -10.812 0.397 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.833 -11.769 -1.784 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.213 -12.746 -0.468 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.070 -14.324 -0.726 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.770 -13.328 -1.986 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.527 -14.985 -3.567 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.934 -15.433 -4.186 1.00 0.00 H new ATOM 499 N GLN A 31 -6.351 -11.382 -0.420 1.00 0.00 N ATOM 500 CA GLN A 31 -7.544 -10.699 -0.921 1.00 0.00 C ATOM 501 C GLN A 31 -7.680 -9.347 -0.226 1.00 0.00 C ATOM 502 O GLN A 31 -8.033 -8.342 -0.849 1.00 0.00 O ATOM 503 CB GLN A 31 -8.807 -11.531 -0.686 1.00 0.00 C ATOM 504 CG GLN A 31 -10.089 -10.855 -1.161 1.00 0.00 C ATOM 505 CD GLN A 31 -11.339 -11.641 -0.830 1.00 0.00 C ATOM 506 OE1 GLN A 31 -11.239 -12.942 -0.818 1.00 0.00 O flip ATOM 507 NE2 GLN A 31 -12.407 -11.061 -0.600 1.00 0.00 N flip ATOM 0 H GLN A 31 -6.537 -12.250 0.083 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.432 -10.558 -1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.701 -12.487 -1.198 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.895 -11.747 0.379 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.159 -9.866 -0.708 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.036 -10.708 -2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.448 -10.042 -0.618 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -13.247 -11.602 -0.392 1.00 0.00 H new ATOM 516 N ARG A 32 -7.360 -9.323 1.064 1.00 0.00 N ATOM 517 CA ARG A 32 -7.380 -8.087 1.836 1.00 0.00 C ATOM 518 C ARG A 32 -6.336 -7.119 1.298 1.00 0.00 C ATOM 519 O ARG A 32 -6.557 -5.918 1.235 1.00 0.00 O ATOM 520 CB ARG A 32 -7.155 -8.350 3.326 1.00 0.00 C ATOM 521 CG ARG A 32 -8.280 -9.116 3.995 1.00 0.00 C ATOM 522 CD ARG A 32 -8.065 -9.236 5.496 1.00 0.00 C ATOM 523 NE ARG A 32 -6.908 -10.076 5.851 1.00 0.00 N ATOM 524 CZ ARG A 32 -5.822 -9.658 6.528 1.00 0.00 C ATOM 525 NH1 ARG A 32 -5.685 -8.376 6.848 1.00 0.00 N ATOM 526 NH2 ARG A 32 -4.887 -10.531 6.897 1.00 0.00 N ATOM 0 H ARG A 32 -7.083 -10.148 1.597 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.368 -7.639 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.226 -8.907 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.025 -7.396 3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.228 -8.613 3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.353 -10.112 3.557 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.926 -8.240 5.917 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.962 -9.653 5.953 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.932 -11.053 5.560 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.404 -7.704 6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.861 -8.064 7.361 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.993 -11.519 6.667 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.065 -10.212 7.410 1.00 0.00 H new ATOM 540 N CYS A 33 -5.224 -7.659 0.861 1.00 0.00 N ATOM 541 CA CYS A 33 -4.169 -6.864 0.259 1.00 0.00 C ATOM 542 C CYS A 33 -4.645 -6.245 -1.054 1.00 0.00 C ATOM 543 O CYS A 33 -4.253 -5.131 -1.400 1.00 0.00 O ATOM 544 CB CYS A 33 -2.936 -7.716 0.027 1.00 0.00 C ATOM 545 SG CYS A 33 -2.307 -8.499 1.530 1.00 0.00 S ATOM 0 H CYS A 33 -5.021 -8.657 0.910 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.911 -6.057 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.171 -8.489 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.151 -7.095 -0.405 1.00 0.00 H new ATOM 550 N GLN A 34 -5.517 -6.960 -1.769 1.00 0.00 N ATOM 551 CA GLN A 34 -6.091 -6.457 -3.014 1.00 0.00 C ATOM 552 C GLN A 34 -7.033 -5.315 -2.700 1.00 0.00 C ATOM 553 O GLN A 34 -7.114 -4.332 -3.437 1.00 0.00 O ATOM 554 CB GLN A 34 -6.854 -7.548 -3.750 1.00 0.00 C ATOM 555 CG GLN A 34 -6.030 -8.772 -4.060 1.00 0.00 C ATOM 556 CD GLN A 34 -6.784 -9.776 -4.885 1.00 0.00 C ATOM 557 OE1 GLN A 34 -7.467 -10.658 -4.357 1.00 0.00 O ATOM 558 NE2 GLN A 34 -6.665 -9.665 -6.175 1.00 0.00 N ATOM 0 H GLN A 34 -5.840 -7.891 -1.504 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.278 -6.116 -3.655 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.714 -7.844 -3.149 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.243 -7.139 -4.683 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.127 -8.473 -4.592 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -5.711 -9.238 -3.128 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.091 -8.922 -6.572 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.146 -10.321 -6.790 1.00 0.00 H new ATOM 567 N GLN A 35 -7.742 -5.459 -1.594 1.00 0.00 N ATOM 568 CA GLN A 35 -8.618 -4.416 -1.101 1.00 0.00 C ATOM 569 C GLN A 35 -7.799 -3.169 -0.813 1.00 0.00 C ATOM 570 O GLN A 35 -8.102 -2.098 -1.333 1.00 0.00 O ATOM 571 CB GLN A 35 -9.369 -4.873 0.149 1.00 0.00 C ATOM 572 CG GLN A 35 -10.306 -6.050 -0.077 1.00 0.00 C ATOM 573 CD GLN A 35 -11.400 -5.737 -1.080 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.470 -5.233 -0.713 1.00 0.00 O ATOM 575 NE2 GLN A 35 -11.160 -6.048 -2.333 1.00 0.00 N ATOM 0 H GLN A 35 -7.726 -6.299 -1.016 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.363 -4.189 -1.863 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.643 -5.144 0.916 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.946 -4.034 0.539 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.730 -6.907 -0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.759 -6.337 0.872 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.265 -6.462 -2.593 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.869 -5.876 -3.046 1.00 0.00 H new ATOM 584 N GLU A 36 -6.735 -3.336 -0.028 1.00 0.00 N ATOM 585 CA GLU A 36 -5.785 -2.268 0.268 1.00 0.00 C ATOM 586 C GLU A 36 -5.209 -1.647 -1.012 1.00 0.00 C ATOM 587 O GLU A 36 -5.077 -0.442 -1.108 1.00 0.00 O ATOM 588 CB GLU A 36 -4.664 -2.791 1.172 1.00 0.00 C ATOM 589 CG GLU A 36 -4.912 -2.646 2.677 1.00 0.00 C ATOM 590 CD GLU A 36 -6.258 -3.129 3.154 1.00 0.00 C ATOM 591 OE1 GLU A 36 -6.358 -4.262 3.680 1.00 0.00 O ATOM 592 OE2 GLU A 36 -7.230 -2.366 3.056 1.00 0.00 O ATOM 0 H GLU A 36 -6.508 -4.222 0.423 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.323 -1.480 0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.501 -3.845 0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.743 -2.266 0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.136 -3.195 3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.804 -1.596 2.948 1.00 0.00 H new ATOM 599 N TYR A 37 -4.895 -2.485 -1.996 1.00 0.00 N ATOM 600 CA TYR A 37 -4.387 -2.036 -3.301 1.00 0.00 C ATOM 601 C TYR A 37 -5.347 -1.045 -3.949 1.00 0.00 C ATOM 602 O TYR A 37 -4.944 0.039 -4.371 1.00 0.00 O ATOM 603 CB TYR A 37 -4.137 -3.252 -4.224 1.00 0.00 C ATOM 604 CG TYR A 37 -3.769 -2.916 -5.664 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.554 -2.324 -5.979 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.642 -3.210 -6.706 1.00 0.00 C ATOM 607 CE1 TYR A 37 -2.220 -2.029 -7.289 1.00 0.00 C ATOM 608 CE2 TYR A 37 -4.315 -2.919 -8.018 1.00 0.00 C ATOM 609 CZ TYR A 37 -3.104 -2.329 -8.304 1.00 0.00 C ATOM 610 OH TYR A 37 -2.780 -2.033 -9.616 1.00 0.00 O ATOM 0 H TYR A 37 -4.984 -3.498 -1.917 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.439 -1.522 -3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.337 -3.855 -3.794 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.034 -3.871 -4.231 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.857 -2.089 -5.188 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.592 -3.674 -6.487 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.271 -1.566 -7.516 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.006 -3.153 -8.814 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.513 -2.311 -10.205 1.00 0.00 H new ATOM 620 N GLN A 38 -6.610 -1.397 -3.979 1.00 0.00 N ATOM 621 CA GLN A 38 -7.635 -0.551 -4.565 1.00 0.00 C ATOM 622 C GLN A 38 -7.888 0.682 -3.694 1.00 0.00 C ATOM 623 O GLN A 38 -8.198 1.766 -4.200 1.00 0.00 O ATOM 624 CB GLN A 38 -8.916 -1.348 -4.769 1.00 0.00 C ATOM 625 CG GLN A 38 -8.735 -2.535 -5.705 1.00 0.00 C ATOM 626 CD GLN A 38 -9.980 -3.389 -5.863 1.00 0.00 C ATOM 627 OE1 GLN A 38 -10.788 -3.466 -4.838 1.00 0.00 O flip ATOM 628 NE2 GLN A 38 -10.204 -3.991 -6.922 1.00 0.00 N flip ATOM 0 H GLN A 38 -6.961 -2.276 -3.600 1.00 0.00 H new ATOM 0 HA GLN A 38 -7.286 -0.203 -5.537 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.273 -1.705 -3.803 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.687 -0.690 -5.170 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.431 -2.169 -6.686 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.923 -3.159 -5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.553 -3.909 -7.703 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.040 -4.568 -7.013 1.00 0.00 H new ATOM 637 N ARG A 39 -7.727 0.519 -2.395 1.00 0.00 N ATOM 638 CA ARG A 39 -7.906 1.610 -1.437 1.00 0.00 C ATOM 639 C ARG A 39 -6.805 2.649 -1.566 1.00 0.00 C ATOM 640 O ARG A 39 -7.047 3.847 -1.377 1.00 0.00 O ATOM 641 CB ARG A 39 -8.013 1.071 -0.008 1.00 0.00 C ATOM 642 CG ARG A 39 -9.300 0.297 0.237 1.00 0.00 C ATOM 643 CD ARG A 39 -9.317 -0.399 1.586 1.00 0.00 C ATOM 644 NE ARG A 39 -10.602 -1.076 1.812 1.00 0.00 N ATOM 645 CZ ARG A 39 -10.783 -2.238 2.456 1.00 0.00 C ATOM 646 NH1 ARG A 39 -9.765 -2.892 2.976 1.00 0.00 N ATOM 647 NH2 ARG A 39 -12.005 -2.729 2.580 1.00 0.00 N ATOM 0 H ARG A 39 -7.469 -0.370 -1.967 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.846 2.111 -1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.161 0.423 0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.956 1.903 0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.147 0.980 0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.429 -0.444 -0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.506 -1.125 1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.141 0.329 2.378 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.436 -0.618 1.444 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.821 -2.516 2.892 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.921 -3.775 3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.800 -2.224 2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.153 -3.612 3.068 1.00 0.00 H new ATOM 661 N GLU A 40 -5.617 2.199 -1.912 1.00 0.00 N ATOM 662 CA GLU A 40 -4.495 3.092 -2.124 1.00 0.00 C ATOM 663 C GLU A 40 -4.583 3.783 -3.480 1.00 0.00 C ATOM 664 O GLU A 40 -3.991 4.836 -3.679 1.00 0.00 O ATOM 665 CB GLU A 40 -3.162 2.357 -1.984 1.00 0.00 C ATOM 666 CG GLU A 40 -2.911 1.780 -0.604 1.00 0.00 C ATOM 667 CD GLU A 40 -2.923 2.832 0.474 1.00 0.00 C ATOM 668 OE1 GLU A 40 -1.852 3.406 0.773 1.00 0.00 O ATOM 669 OE2 GLU A 40 -3.992 3.090 1.058 1.00 0.00 O ATOM 0 H GLU A 40 -5.402 1.212 -2.054 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.543 3.857 -1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.127 1.549 -2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.353 3.045 -2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.671 1.031 -0.384 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.948 1.269 -0.597 1.00 0.00 H new ATOM 676 N LYS A 41 -5.293 3.182 -4.418 1.00 0.00 N ATOM 677 CA LYS A 41 -5.469 3.798 -5.718 1.00 0.00 C ATOM 678 C LYS A 41 -6.593 4.815 -5.679 1.00 0.00 C ATOM 679 O LYS A 41 -6.422 5.976 -6.092 1.00 0.00 O ATOM 680 CB LYS A 41 -5.784 2.755 -6.791 1.00 0.00 C ATOM 681 CG LYS A 41 -4.696 1.730 -7.014 1.00 0.00 C ATOM 682 CD LYS A 41 -5.010 0.811 -8.185 1.00 0.00 C ATOM 683 CE LYS A 41 -5.094 1.592 -9.487 1.00 0.00 C ATOM 684 NZ LYS A 41 -5.232 0.717 -10.664 1.00 0.00 N ATOM 0 H LYS A 41 -5.752 2.278 -4.305 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.531 4.294 -5.969 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.702 2.236 -6.516 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.978 3.269 -7.732 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.750 2.240 -7.197 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.568 1.135 -6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.239 0.044 -8.266 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.954 0.296 -8.004 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.944 2.273 -9.444 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.199 2.205 -9.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.285 1.299 -11.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.409 0.084 -10.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.099 0.150 -10.575 1.00 0.00 H new ATOM 698 N GLY A 42 -7.720 4.394 -5.175 1.00 0.00 N ATOM 699 CA GLY A 42 -8.869 5.241 -5.117 1.00 0.00 C ATOM 700 C GLY A 42 -10.108 4.493 -5.518 1.00 0.00 C ATOM 701 O GLY A 42 -10.019 3.477 -6.234 1.00 0.00 O ATOM 0 H GLY A 42 -7.863 3.458 -4.796 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.987 5.632 -4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.728 6.098 -5.776 1.00 0.00 H new ATOM 705 N GLN A 43 -11.242 4.971 -5.061 1.00 0.00 N ATOM 706 CA GLN A 43 -12.535 4.355 -5.323 1.00 0.00 C ATOM 707 C GLN A 43 -12.979 4.662 -6.746 1.00 0.00 C ATOM 708 O GLN A 43 -13.520 5.741 -7.007 1.00 0.00 O ATOM 709 CB GLN A 43 -13.568 4.871 -4.313 1.00 0.00 C ATOM 710 CG GLN A 43 -13.243 4.511 -2.870 1.00 0.00 C ATOM 711 CD GLN A 43 -14.122 5.217 -1.854 1.00 0.00 C ATOM 712 OE1 GLN A 43 -14.572 6.342 -2.070 1.00 0.00 O ATOM 713 NE2 GLN A 43 -14.374 4.573 -0.754 1.00 0.00 N ATOM 0 H GLN A 43 -11.300 5.812 -4.487 1.00 0.00 H new ATOM 0 HA GLN A 43 -12.448 3.274 -5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -13.639 5.955 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -14.547 4.465 -4.568 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -13.347 3.434 -2.741 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -12.200 4.757 -2.669 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.985 3.642 -0.608 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.961 4.999 -0.037 1.00 0.00 H new ATOM 722 N HIS A 44 -12.695 3.721 -7.661 1.00 0.00 N ATOM 723 CA HIS A 44 -12.988 3.832 -9.087 1.00 0.00 C ATOM 724 C HIS A 44 -12.648 5.197 -9.651 1.00 0.00 C ATOM 725 O HIS A 44 -13.532 5.963 -10.063 1.00 0.00 O ATOM 726 CB HIS A 44 -14.417 3.421 -9.421 1.00 0.00 C ATOM 727 CG HIS A 44 -14.684 1.957 -9.268 1.00 0.00 C ATOM 728 ND1 HIS A 44 -15.476 1.406 -8.284 1.00 0.00 N ATOM 729 CD2 HIS A 44 -14.263 0.921 -10.030 1.00 0.00 C ATOM 730 CE1 HIS A 44 -15.511 0.085 -8.473 1.00 0.00 C ATOM 731 NE2 HIS A 44 -14.787 -0.264 -9.527 1.00 0.00 N ATOM 0 H HIS A 44 -12.243 2.840 -7.416 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.329 3.119 -9.582 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -15.102 3.973 -8.778 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -14.637 3.714 -10.447 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -13.620 1.002 -10.894 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -16.057 -0.608 -7.850 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -14.644 -1.205 -9.893 1.00 0.00 H new ATOM 739 N GLN A 45 -11.379 5.521 -9.593 1.00 0.00 N ATOM 740 CA GLN A 45 -10.862 6.780 -10.036 1.00 0.00 C ATOM 741 C GLN A 45 -9.733 6.532 -10.996 1.00 0.00 C ATOM 742 O GLN A 45 -9.194 5.422 -11.043 1.00 0.00 O ATOM 743 CB GLN A 45 -10.348 7.580 -8.843 1.00 0.00 C ATOM 744 CG GLN A 45 -11.427 8.089 -7.897 1.00 0.00 C ATOM 745 CD GLN A 45 -12.387 9.058 -8.565 1.00 0.00 C ATOM 746 OE1 GLN A 45 -12.161 10.256 -8.585 1.00 0.00 O ATOM 747 NE2 GLN A 45 -13.447 8.555 -9.117 1.00 0.00 N ATOM 0 H GLN A 45 -10.663 4.895 -9.225 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.653 7.346 -10.528 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.655 6.957 -8.278 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.780 8.433 -9.214 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.989 7.241 -7.504 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -10.955 8.581 -7.046 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -13.610 7.549 -9.085 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -14.118 9.166 -9.584 1.00 0.00 H new ATOM 756 N GLY A 46 -9.363 7.527 -11.739 1.00 0.00 N ATOM 757 CA GLY A 46 -8.316 7.377 -12.699 1.00 0.00 C ATOM 758 C GLY A 46 -7.454 8.598 -12.763 1.00 0.00 C ATOM 759 O GLY A 46 -7.837 9.653 -12.240 1.00 0.00 O ATOM 0 H GLY A 46 -9.775 8.459 -11.698 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.705 6.512 -12.441 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.746 7.182 -13.681 1.00 0.00 H new ATOM 763 N GLU A 47 -6.277 8.443 -13.360 1.00 0.00 N ATOM 764 CA GLU A 47 -5.295 9.518 -13.572 1.00 0.00 C ATOM 765 C GLU A 47 -4.693 10.028 -12.261 1.00 0.00 C ATOM 766 O GLU A 47 -4.063 11.077 -12.211 1.00 0.00 O ATOM 767 CB GLU A 47 -5.893 10.645 -14.401 1.00 0.00 C ATOM 768 CG GLU A 47 -6.307 10.205 -15.792 1.00 0.00 C ATOM 769 CD GLU A 47 -6.869 11.322 -16.612 1.00 0.00 C ATOM 770 OE1 GLU A 47 -8.100 11.411 -16.750 1.00 0.00 O ATOM 771 OE2 GLU A 47 -6.080 12.143 -17.140 1.00 0.00 O ATOM 0 H GLU A 47 -5.964 7.543 -13.723 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.467 9.092 -14.138 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.761 11.049 -13.881 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.166 11.453 -14.483 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.444 9.782 -16.306 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.050 9.411 -15.711 1.00 0.00 H new ATOM 778 N THR A 48 -4.861 9.262 -11.233 1.00 0.00 N ATOM 779 CA THR A 48 -4.296 9.553 -9.958 1.00 0.00 C ATOM 780 C THR A 48 -3.536 8.319 -9.497 1.00 0.00 C ATOM 781 O THR A 48 -4.020 7.485 -8.724 1.00 0.00 O ATOM 782 CB THR A 48 -5.360 10.068 -8.920 1.00 0.00 C ATOM 783 OG1 THR A 48 -4.783 10.242 -7.615 1.00 0.00 O ATOM 784 CG2 THR A 48 -6.593 9.162 -8.839 1.00 0.00 C ATOM 0 H THR A 48 -5.406 8.400 -11.257 1.00 0.00 H new ATOM 0 HA THR A 48 -3.600 10.388 -10.040 1.00 0.00 H new ATOM 0 HB THR A 48 -5.692 11.039 -9.286 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.469 10.564 -6.994 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.293 9.565 -8.108 1.00 0.00 H new ATOM 0 HG22 THR A 48 -7.075 9.115 -9.816 1.00 0.00 H new ATOM 0 HG23 THR A 48 -6.289 8.160 -8.536 1.00 0.00 H new ATOM 792 N ASN A 49 -2.389 8.150 -10.071 1.00 0.00 N ATOM 793 CA ASN A 49 -1.604 6.984 -9.843 1.00 0.00 C ATOM 794 C ASN A 49 -0.239 7.380 -9.381 1.00 0.00 C ATOM 795 O ASN A 49 0.514 7.980 -10.172 1.00 0.00 O ATOM 796 CB ASN A 49 -1.535 6.087 -11.093 1.00 0.00 C ATOM 797 CG ASN A 49 -2.900 5.572 -11.537 1.00 0.00 C ATOM 798 OD1 ASN A 49 -3.570 6.170 -12.389 1.00 0.00 O ATOM 799 ND2 ASN A 49 -3.342 4.491 -10.946 1.00 0.00 N ATOM 800 OXT ASN A 49 0.097 7.125 -8.211 1.00 0.00 O ATOM 0 H ASN A 49 -1.970 8.821 -10.714 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.083 6.393 -9.062 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.082 6.648 -11.910 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.882 5.238 -10.888 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -4.262 4.120 -11.184 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.767 4.020 -10.248 1.00 0.00 H new TER 807 ASN A 49