USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 254 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 178:sc= 1.06 (180deg=1.05) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.126 USER MOD Single : A 11 GLN : amide:sc= -1.98 K(o=-2,f=-2.6) USER MOD Single : A 12 ASN : amide:sc= 1.15 K(o=1.2,f=-3.7!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.12 K(o=1.1,f=-0.024) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.342 K(o=-0.34,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= 1.24 (180deg=0.899) USER MOD Single : A 37 ASN :FLIP amide:sc= -0.277 F(o=-1.1,f=-0.28) USER MOD Single : A 38 GLN : amide:sc= -0.019 K(o=-0.019,f=-1.3) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.263 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -7.982 8.553 -3.599 1.00 0.87 N ATOM 34 CA TYR A 3 -6.988 7.487 -3.575 1.00 0.57 C ATOM 35 C TYR A 3 -7.134 6.595 -4.809 1.00 0.57 C ATOM 36 O TYR A 3 -8.139 6.675 -5.512 1.00 0.73 O ATOM 37 CB TYR A 3 -7.136 6.689 -2.277 1.00 0.82 C ATOM 38 CG TYR A 3 -6.369 7.278 -1.115 1.00 0.55 C ATOM 39 CD1 TYR A 3 -4.959 7.271 -1.135 1.00 1.01 C ATOM 40 CD2 TYR A 3 -7.039 7.786 0.015 1.00 0.73 C ATOM 41 CE1 TYR A 3 -4.227 7.769 -0.042 1.00 1.36 C ATOM 42 CE2 TYR A 3 -6.303 8.237 1.124 1.00 1.01 C ATOM 43 CZ TYR A 3 -4.906 8.190 1.110 1.00 1.28 C ATOM 44 OH TYR A 3 -4.216 8.484 2.255 1.00 1.88 O ATOM 0 HA TYR A 3 -5.986 7.915 -3.603 1.00 0.57 H new ATOM 0 HB2 TYR A 3 -8.192 6.632 -2.013 1.00 0.82 H new ATOM 0 HB3 TYR A 3 -6.795 5.668 -2.447 1.00 0.82 H new ATOM 0 HD1 TYR A 3 -4.437 6.880 -1.996 1.00 1.01 H new ATOM 0 HD2 TYR A 3 -8.118 7.829 0.029 1.00 0.73 H new ATOM 0 HE1 TYR A 3 -3.150 7.827 -0.090 1.00 1.36 H new ATOM 0 HE2 TYR A 3 -6.819 8.622 1.991 1.00 1.01 H new ATOM 0 HH TYR A 3 -4.845 8.760 2.954 1.00 1.88 H new ATOM 54 N THR A 4 -6.113 5.776 -5.085 1.00 0.53 N ATOM 55 CA THR A 4 -6.009 4.917 -6.261 1.00 0.53 C ATOM 56 C THR A 4 -5.222 3.660 -5.866 1.00 0.44 C ATOM 57 O THR A 4 -4.680 3.628 -4.761 1.00 0.43 O ATOM 58 CB THR A 4 -5.298 5.679 -7.392 1.00 0.65 C ATOM 59 OG1 THR A 4 -4.026 6.120 -6.957 1.00 0.72 O ATOM 60 CG2 THR A 4 -6.090 6.899 -7.875 1.00 0.76 C ATOM 0 H THR A 4 -5.306 5.693 -4.467 1.00 0.53 H new ATOM 0 HA THR A 4 -6.997 4.628 -6.619 1.00 0.53 H new ATOM 0 HB THR A 4 -5.207 4.980 -8.223 1.00 0.65 H new ATOM 0 HG1 THR A 4 -3.581 6.602 -7.685 1.00 0.72 H new ATOM 0 HG21 THR A 4 -5.540 7.397 -8.673 1.00 0.76 H new ATOM 0 HG22 THR A 4 -7.061 6.577 -8.250 1.00 0.76 H new ATOM 0 HG23 THR A 4 -6.233 7.592 -7.046 1.00 0.76 H new ATOM 68 N ASP A 5 -5.159 2.640 -6.734 1.00 0.44 N ATOM 69 CA ASP A 5 -4.561 1.354 -6.391 1.00 0.40 C ATOM 70 C ASP A 5 -3.031 1.426 -6.446 1.00 0.38 C ATOM 71 O ASP A 5 -2.450 2.364 -7.027 1.00 0.40 O ATOM 72 CB ASP A 5 -5.071 0.248 -7.332 1.00 0.46 C ATOM 73 CG ASP A 5 -6.508 -0.176 -7.055 1.00 0.61 C ATOM 74 OD1 ASP A 5 -6.837 -0.382 -5.870 1.00 1.43 O ATOM 75 OD2 ASP A 5 -7.259 -0.265 -8.050 1.00 2.09 O ATOM 0 H ASP A 5 -5.521 2.688 -7.687 1.00 0.44 H new ATOM 0 HA ASP A 5 -4.858 1.111 -5.371 1.00 0.40 H new ATOM 0 HB2 ASP A 5 -4.996 0.596 -8.362 1.00 0.46 H new ATOM 0 HB3 ASP A 5 -4.421 -0.622 -7.242 1.00 0.46 H new ATOM 80 N CYS A 6 -2.365 0.398 -5.886 1.00 0.46 N ATOM 81 CA CYS A 6 -0.908 0.403 -5.871 1.00 0.40 C ATOM 82 C CYS A 6 -0.434 -0.156 -7.207 1.00 0.36 C ATOM 83 O CYS A 6 -1.230 -0.598 -8.035 1.00 0.66 O ATOM 84 CB CYS A 6 -0.275 -0.318 -4.670 1.00 0.51 C ATOM 85 SG CYS A 6 -0.332 0.438 -3.020 1.00 1.07 S ATOM 0 H CYS A 6 -2.803 -0.416 -5.454 1.00 0.46 H new ATOM 0 HA CYS A 6 -0.569 1.431 -5.742 1.00 0.40 H new ATOM 0 HB2 CYS A 6 -0.748 -1.297 -4.594 1.00 0.51 H new ATOM 0 HB3 CYS A 6 0.774 -0.489 -4.911 1.00 0.51 H new ATOM 90 N THR A 7 0.872 -0.053 -7.450 1.00 0.48 N ATOM 91 CA THR A 7 1.468 -0.357 -8.744 1.00 0.52 C ATOM 92 C THR A 7 2.729 -1.214 -8.583 1.00 0.47 C ATOM 93 O THR A 7 2.933 -2.134 -9.370 1.00 0.86 O ATOM 94 CB THR A 7 1.687 0.956 -9.529 1.00 0.75 C ATOM 95 OG1 THR A 7 2.118 2.009 -8.673 1.00 1.03 O ATOM 96 CG2 THR A 7 0.381 1.405 -10.192 1.00 0.83 C ATOM 0 H THR A 7 1.548 0.246 -6.748 1.00 0.48 H new ATOM 0 HA THR A 7 0.789 -0.968 -9.338 1.00 0.52 H new ATOM 0 HB THR A 7 2.453 0.753 -10.278 1.00 0.75 H new ATOM 0 HG1 THR A 7 2.249 2.825 -9.199 1.00 1.03 H new ATOM 0 HG21 THR A 7 0.551 2.331 -10.741 1.00 0.83 H new ATOM 0 HG22 THR A 7 0.038 0.633 -10.881 1.00 0.83 H new ATOM 0 HG23 THR A 7 -0.377 1.571 -9.427 1.00 0.83 H new ATOM 104 N GLU A 8 3.550 -0.940 -7.564 1.00 0.56 N ATOM 105 CA GLU A 8 4.712 -1.740 -7.201 1.00 0.49 C ATOM 106 C GLU A 8 4.526 -2.328 -5.795 1.00 0.37 C ATOM 107 O GLU A 8 3.890 -1.714 -4.937 1.00 0.45 O ATOM 108 CB GLU A 8 5.964 -0.856 -7.264 1.00 0.61 C ATOM 109 CG GLU A 8 5.724 0.534 -6.678 1.00 0.85 C ATOM 110 CD GLU A 8 7.053 1.181 -6.314 1.00 1.64 C ATOM 111 OE1 GLU A 8 7.715 1.675 -7.251 1.00 2.32 O ATOM 112 OE2 GLU A 8 7.391 1.124 -5.111 1.00 2.79 O ATOM 0 H GLU A 8 3.416 -0.132 -6.956 1.00 0.56 H new ATOM 0 HA GLU A 8 4.827 -2.569 -7.899 1.00 0.49 H new ATOM 0 HB2 GLU A 8 6.776 -1.341 -6.722 1.00 0.61 H new ATOM 0 HB3 GLU A 8 6.286 -0.760 -8.301 1.00 0.61 H new ATOM 0 HG2 GLU A 8 5.193 1.155 -7.399 1.00 0.85 H new ATOM 0 HG3 GLU A 8 5.091 0.461 -5.793 1.00 0.85 H new ATOM 119 N SER A 9 5.078 -3.524 -5.561 1.00 0.27 N ATOM 120 CA SER A 9 5.027 -4.175 -4.262 1.00 0.25 C ATOM 121 C SER A 9 5.999 -3.508 -3.300 1.00 0.31 C ATOM 122 O SER A 9 7.130 -3.209 -3.672 1.00 0.61 O ATOM 123 CB SER A 9 5.374 -5.659 -4.397 1.00 0.38 C ATOM 124 OG SER A 9 4.212 -6.365 -4.782 1.00 0.50 O ATOM 0 H SER A 9 5.572 -4.062 -6.273 1.00 0.27 H new ATOM 0 HA SER A 9 4.015 -4.081 -3.869 1.00 0.25 H new ATOM 0 HB2 SER A 9 6.162 -5.797 -5.138 1.00 0.38 H new ATOM 0 HB3 SER A 9 5.754 -6.045 -3.451 1.00 0.38 H new ATOM 0 HG SER A 9 4.423 -7.318 -4.873 1.00 0.50 H new ATOM 130 N GLY A 10 5.574 -3.334 -2.046 1.00 0.26 N ATOM 131 CA GLY A 10 6.415 -2.766 -1.005 1.00 0.32 C ATOM 132 C GLY A 10 6.130 -1.281 -0.788 1.00 0.34 C ATOM 133 O GLY A 10 6.714 -0.670 0.106 1.00 0.65 O ATOM 0 H GLY A 10 4.637 -3.585 -1.730 1.00 0.26 H new ATOM 0 HA2 GLY A 10 6.253 -3.307 -0.072 1.00 0.32 H new ATOM 0 HA3 GLY A 10 7.463 -2.899 -1.273 1.00 0.32 H new ATOM 137 N GLN A 11 5.226 -0.710 -1.587 1.00 0.35 N ATOM 138 CA GLN A 11 4.871 0.698 -1.549 1.00 0.39 C ATOM 139 C GLN A 11 3.637 0.883 -0.668 1.00 0.30 C ATOM 140 O GLN A 11 3.046 -0.100 -0.238 1.00 0.50 O ATOM 141 CB GLN A 11 4.597 1.125 -2.996 1.00 0.60 C ATOM 142 CG GLN A 11 4.955 2.583 -3.285 1.00 0.83 C ATOM 143 CD GLN A 11 4.745 2.958 -4.746 1.00 1.01 C ATOM 144 OE1 GLN A 11 5.588 3.592 -5.365 1.00 2.56 O ATOM 145 NE2 GLN A 11 3.576 2.649 -5.303 1.00 0.99 N ATOM 0 H GLN A 11 4.711 -1.234 -2.295 1.00 0.35 H new ATOM 0 HA GLN A 11 5.668 1.310 -1.127 1.00 0.39 H new ATOM 0 HB2 GLN A 11 5.163 0.481 -3.669 1.00 0.60 H new ATOM 0 HB3 GLN A 11 3.541 0.968 -3.218 1.00 0.60 H new ATOM 0 HG2 GLN A 11 4.348 3.234 -2.656 1.00 0.83 H new ATOM 0 HG3 GLN A 11 5.996 2.758 -3.015 1.00 0.83 H new ATOM 0 HE21 GLN A 11 2.883 2.120 -4.774 1.00 0.99 H new ATOM 0 HE22 GLN A 11 3.373 2.942 -6.259 1.00 0.99 H new ATOM 154 N ASN A 12 3.209 2.114 -0.402 1.00 0.31 N ATOM 155 CA ASN A 12 1.995 2.370 0.363 1.00 0.43 C ATOM 156 C ASN A 12 1.350 3.685 -0.076 1.00 0.37 C ATOM 157 O ASN A 12 1.768 4.281 -1.067 1.00 0.35 O ATOM 158 CB ASN A 12 2.297 2.269 1.871 1.00 0.58 C ATOM 159 CG ASN A 12 3.299 3.292 2.375 1.00 0.59 C ATOM 160 OD1 ASN A 12 3.251 4.467 2.029 1.00 0.70 O ATOM 161 ND2 ASN A 12 4.227 2.849 3.209 1.00 1.11 N ATOM 0 H ASN A 12 3.692 2.958 -0.710 1.00 0.31 H new ATOM 0 HA ASN A 12 1.245 1.606 0.157 1.00 0.43 H new ATOM 0 HB2 ASN A 12 1.366 2.386 2.425 1.00 0.58 H new ATOM 0 HB3 ASN A 12 2.674 1.270 2.088 1.00 0.58 H new ATOM 0 HD21 ASN A 12 4.927 3.491 3.581 1.00 1.11 H new ATOM 0 HD22 ASN A 12 4.242 1.866 3.479 1.00 1.11 H new ATOM 168 N LEU A 13 0.305 4.116 0.633 1.00 0.44 N ATOM 169 CA LEU A 13 -0.462 5.328 0.365 1.00 0.45 C ATOM 170 C LEU A 13 -1.328 5.193 -0.895 1.00 0.45 C ATOM 171 O LEU A 13 -1.524 6.129 -1.667 1.00 0.53 O ATOM 172 CB LEU A 13 0.468 6.554 0.371 1.00 0.52 C ATOM 173 CG LEU A 13 0.025 7.616 1.396 1.00 0.66 C ATOM 174 CD1 LEU A 13 0.174 7.104 2.838 1.00 1.70 C ATOM 175 CD2 LEU A 13 0.886 8.871 1.223 1.00 2.34 C ATOM 0 H LEU A 13 -0.043 3.605 1.445 1.00 0.44 H new ATOM 0 HA LEU A 13 -1.181 5.483 1.170 1.00 0.45 H new ATOM 0 HB2 LEU A 13 1.485 6.235 0.598 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.487 6.998 -0.624 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.027 7.841 1.218 1.00 0.66 H new ATOM 0 HD11 LEU A 13 -0.147 7.879 3.534 1.00 1.70 H new ATOM 0 HD12 LEU A 13 -0.442 6.215 2.974 1.00 1.70 H new ATOM 0 HD13 LEU A 13 1.218 6.854 3.029 1.00 1.70 H new ATOM 0 HD21 LEU A 13 0.577 9.626 1.946 1.00 2.34 H new ATOM 0 HD22 LEU A 13 1.934 8.619 1.387 1.00 2.34 H new ATOM 0 HD23 LEU A 13 0.760 9.262 0.213 1.00 2.34 H new ATOM 187 N CYS A 14 -1.888 3.999 -1.062 1.00 0.45 N ATOM 188 CA CYS A 14 -2.736 3.549 -2.151 1.00 0.43 C ATOM 189 C CYS A 14 -3.628 2.407 -1.666 1.00 0.35 C ATOM 190 O CYS A 14 -3.309 1.739 -0.679 1.00 0.39 O ATOM 191 CB CYS A 14 -1.910 3.181 -3.395 1.00 0.57 C ATOM 192 SG CYS A 14 -0.239 2.472 -3.237 1.00 1.05 S ATOM 0 H CYS A 14 -1.744 3.259 -0.375 1.00 0.45 H new ATOM 0 HA CYS A 14 -3.385 4.367 -2.464 1.00 0.43 H new ATOM 0 HB2 CYS A 14 -2.503 2.473 -3.974 1.00 0.57 H new ATOM 0 HB3 CYS A 14 -1.817 4.086 -3.996 1.00 0.57 H new ATOM 197 N LEU A 15 -4.786 2.264 -2.318 1.00 0.30 N ATOM 198 CA LEU A 15 -5.819 1.279 -2.020 1.00 0.29 C ATOM 199 C LEU A 15 -5.235 -0.099 -2.267 1.00 0.33 C ATOM 200 O LEU A 15 -4.604 -0.309 -3.307 1.00 0.49 O ATOM 201 CB LEU A 15 -7.068 1.552 -2.874 1.00 0.29 C ATOM 202 CG LEU A 15 -7.589 2.993 -2.689 1.00 0.32 C ATOM 203 CD1 LEU A 15 -8.882 3.231 -3.478 1.00 0.36 C ATOM 204 CD2 LEU A 15 -7.828 3.293 -1.211 1.00 0.33 C ATOM 0 H LEU A 15 -5.036 2.863 -3.105 1.00 0.30 H new ATOM 0 HA LEU A 15 -6.136 1.341 -0.979 1.00 0.29 H new ATOM 0 HB2 LEU A 15 -6.833 1.383 -3.925 1.00 0.29 H new ATOM 0 HB3 LEU A 15 -7.853 0.845 -2.605 1.00 0.29 H new ATOM 0 HG LEU A 15 -6.823 3.666 -3.075 1.00 0.32 H new ATOM 0 HD11 LEU A 15 -9.219 4.256 -3.324 1.00 0.36 H new ATOM 0 HD12 LEU A 15 -8.696 3.066 -4.539 1.00 0.36 H new ATOM 0 HD13 LEU A 15 -9.651 2.540 -3.133 1.00 0.36 H new ATOM 0 HD21 LEU A 15 -8.195 4.314 -1.102 1.00 0.33 H new ATOM 0 HD22 LEU A 15 -8.567 2.597 -0.813 1.00 0.33 H new ATOM 0 HD23 LEU A 15 -6.893 3.183 -0.662 1.00 0.33 H new ATOM 216 N CYS A 16 -5.340 -0.994 -1.276 1.00 0.41 N ATOM 217 CA CYS A 16 -4.612 -2.254 -1.361 1.00 0.40 C ATOM 218 C CYS A 16 -5.621 -3.375 -1.310 1.00 0.43 C ATOM 219 O CYS A 16 -5.816 -4.104 -2.278 1.00 0.53 O ATOM 220 CB CYS A 16 -3.589 -2.384 -0.231 1.00 0.41 C ATOM 221 SG CYS A 16 -2.534 -3.829 -0.421 1.00 0.41 S ATOM 0 H CYS A 16 -5.904 -0.871 -0.435 1.00 0.41 H new ATOM 0 HA CYS A 16 -4.051 -2.295 -2.295 1.00 0.40 H new ATOM 0 HB2 CYS A 16 -2.970 -1.487 -0.201 1.00 0.41 H new ATOM 0 HB3 CYS A 16 -4.112 -2.443 0.724 1.00 0.41 H new ATOM 226 N GLU A 17 -6.300 -3.454 -0.167 1.00 0.45 N ATOM 227 CA GLU A 17 -7.385 -4.380 0.047 1.00 0.55 C ATOM 228 C GLU A 17 -8.686 -3.587 0.002 1.00 0.49 C ATOM 229 O GLU A 17 -8.992 -2.822 0.921 1.00 0.51 O ATOM 230 CB GLU A 17 -7.153 -5.122 1.371 1.00 0.72 C ATOM 231 CG GLU A 17 -6.773 -6.579 1.076 1.00 1.45 C ATOM 232 CD GLU A 17 -7.978 -7.360 0.554 1.00 3.31 C ATOM 233 OE1 GLU A 17 -8.835 -7.689 1.400 1.00 4.01 O ATOM 234 OE2 GLU A 17 -8.052 -7.578 -0.676 1.00 4.92 O ATOM 0 H GLU A 17 -6.101 -2.864 0.641 1.00 0.45 H new ATOM 0 HA GLU A 17 -7.441 -5.147 -0.726 1.00 0.55 H new ATOM 0 HB2 GLU A 17 -6.361 -4.635 1.940 1.00 0.72 H new ATOM 0 HB3 GLU A 17 -8.054 -5.086 1.984 1.00 0.72 H new ATOM 0 HG2 GLU A 17 -5.969 -6.608 0.340 1.00 1.45 H new ATOM 0 HG3 GLU A 17 -6.393 -7.051 1.982 1.00 1.45 H new ATOM 241 N GLY A 18 -9.433 -3.735 -1.092 1.00 0.51 N ATOM 242 CA GLY A 18 -10.653 -2.982 -1.314 1.00 0.52 C ATOM 243 C GLY A 18 -10.363 -1.481 -1.289 1.00 0.40 C ATOM 244 O GLY A 18 -9.360 -1.024 -1.829 1.00 0.38 O ATOM 0 H GLY A 18 -9.203 -4.383 -1.846 1.00 0.51 H new ATOM 0 HA2 GLY A 18 -11.090 -3.259 -2.274 1.00 0.52 H new ATOM 0 HA3 GLY A 18 -11.386 -3.230 -0.547 1.00 0.52 H new ATOM 248 N SER A 19 -11.233 -0.719 -0.624 1.00 0.43 N ATOM 249 CA SER A 19 -11.114 0.729 -0.497 1.00 0.40 C ATOM 250 C SER A 19 -10.190 1.143 0.651 1.00 0.38 C ATOM 251 O SER A 19 -9.978 2.334 0.872 1.00 0.47 O ATOM 252 CB SER A 19 -12.508 1.312 -0.252 1.00 0.52 C ATOM 253 OG SER A 19 -13.073 1.794 -1.454 1.00 1.31 O ATOM 0 H SER A 19 -12.053 -1.100 -0.152 1.00 0.43 H new ATOM 0 HA SER A 19 -10.678 1.112 -1.420 1.00 0.40 H new ATOM 0 HB2 SER A 19 -13.156 0.548 0.178 1.00 0.52 H new ATOM 0 HB3 SER A 19 -12.445 2.122 0.475 1.00 0.52 H new ATOM 0 HG SER A 19 -13.964 2.160 -1.273 1.00 1.31 H new ATOM 259 N ASN A 20 -9.687 0.187 1.424 1.00 0.45 N ATOM 260 CA ASN A 20 -8.796 0.479 2.532 1.00 0.44 C ATOM 261 C ASN A 20 -7.420 0.823 1.965 1.00 0.31 C ATOM 262 O ASN A 20 -6.780 0.007 1.293 1.00 0.31 O ATOM 263 CB ASN A 20 -8.711 -0.691 3.513 1.00 0.56 C ATOM 264 CG ASN A 20 -10.085 -1.243 3.877 1.00 0.71 C ATOM 265 OD1 ASN A 20 -10.739 -0.754 4.792 1.00 1.55 O ATOM 266 ND2 ASN A 20 -10.543 -2.259 3.152 1.00 1.29 N ATOM 0 H ASN A 20 -9.886 -0.805 1.298 1.00 0.45 H new ATOM 0 HA ASN A 20 -9.187 1.326 3.095 1.00 0.44 H new ATOM 0 HB2 ASN A 20 -8.107 -1.486 3.075 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -8.201 -0.366 4.420 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -11.462 -2.654 3.350 1.00 1.29 H new ATOM 0 HD22 ASN A 20 -9.975 -2.644 2.397 1.00 1.29 H new ATOM 273 N VAL A 21 -6.971 2.050 2.228 1.00 0.35 N ATOM 274 CA VAL A 21 -5.641 2.491 1.847 1.00 0.35 C ATOM 275 C VAL A 21 -4.607 1.825 2.749 1.00 0.34 C ATOM 276 O VAL A 21 -4.820 1.699 3.957 1.00 0.42 O ATOM 277 CB VAL A 21 -5.546 4.032 1.829 1.00 0.54 C ATOM 278 CG1 VAL A 21 -5.447 4.684 3.212 1.00 1.12 C ATOM 279 CG2 VAL A 21 -4.348 4.466 0.981 1.00 1.64 C ATOM 0 H VAL A 21 -7.522 2.760 2.710 1.00 0.35 H new ATOM 0 HA VAL A 21 -5.427 2.178 0.825 1.00 0.35 H new ATOM 0 HB VAL A 21 -6.486 4.378 1.398 1.00 0.54 H new ATOM 0 HG11 VAL A 21 -5.384 5.766 3.100 1.00 1.12 H new ATOM 0 HG12 VAL A 21 -6.330 4.430 3.798 1.00 1.12 H new ATOM 0 HG13 VAL A 21 -4.556 4.320 3.723 1.00 1.12 H new ATOM 0 HG21 VAL A 21 -4.285 5.554 0.971 1.00 1.64 H new ATOM 0 HG22 VAL A 21 -3.433 4.053 1.406 1.00 1.64 H new ATOM 0 HG23 VAL A 21 -4.472 4.100 -0.038 1.00 1.64 H new ATOM 289 N CYS A 22 -3.483 1.397 2.171 1.00 0.30 N ATOM 290 CA CYS A 22 -2.356 0.945 2.966 1.00 0.28 C ATOM 291 C CYS A 22 -1.637 2.179 3.508 1.00 0.39 C ATOM 292 O CYS A 22 -0.889 2.826 2.780 1.00 0.58 O ATOM 293 CB CYS A 22 -1.453 0.030 2.134 1.00 0.27 C ATOM 294 SG CYS A 22 -0.335 -0.997 3.113 1.00 0.32 S ATOM 0 H CYS A 22 -3.336 1.357 1.162 1.00 0.30 H new ATOM 0 HA CYS A 22 -2.683 0.344 3.814 1.00 0.28 H new ATOM 0 HB2 CYS A 22 -2.078 -0.617 1.519 1.00 0.27 H new ATOM 0 HB3 CYS A 22 -0.863 0.643 1.453 1.00 0.27 H new ATOM 299 N GLY A 23 -1.935 2.565 4.750 1.00 0.47 N ATOM 300 CA GLY A 23 -1.329 3.714 5.418 1.00 0.68 C ATOM 301 C GLY A 23 0.175 3.540 5.655 1.00 0.58 C ATOM 302 O GLY A 23 0.708 2.439 5.537 1.00 0.50 O ATOM 0 H GLY A 23 -2.618 2.077 5.329 1.00 0.47 H new ATOM 0 HA2 GLY A 23 -1.496 4.608 4.816 1.00 0.68 H new ATOM 0 HA3 GLY A 23 -1.826 3.876 6.374 1.00 0.68 H new ATOM 306 N GLN A 24 0.878 4.629 5.989 1.00 0.67 N ATOM 307 CA GLN A 24 2.290 4.563 6.343 1.00 0.65 C ATOM 308 C GLN A 24 2.531 3.661 7.566 1.00 0.50 C ATOM 309 O GLN A 24 1.650 3.520 8.410 1.00 0.55 O ATOM 310 CB GLN A 24 2.851 5.971 6.608 1.00 0.90 C ATOM 311 CG GLN A 24 4.115 6.253 5.781 1.00 2.41 C ATOM 312 CD GLN A 24 5.136 7.043 6.590 1.00 3.16 C ATOM 313 OE1 GLN A 24 5.191 8.265 6.514 1.00 3.52 O ATOM 314 NE2 GLN A 24 5.951 6.346 7.378 1.00 4.41 N ATOM 0 H GLN A 24 0.484 5.569 6.020 1.00 0.67 H new ATOM 0 HA GLN A 24 2.815 4.124 5.494 1.00 0.65 H new ATOM 0 HB2 GLN A 24 2.090 6.715 6.372 1.00 0.90 H new ATOM 0 HB3 GLN A 24 3.081 6.076 7.668 1.00 0.90 H new ATOM 0 HG2 GLN A 24 4.556 5.312 5.453 1.00 2.41 H new ATOM 0 HG3 GLN A 24 3.849 6.810 4.883 1.00 2.41 H new ATOM 0 HE21 GLN A 24 5.877 5.329 7.417 1.00 4.41 H new ATOM 0 HE22 GLN A 24 6.650 6.828 7.943 1.00 4.41 H new ATOM 323 N GLY A 25 3.735 3.081 7.670 1.00 0.47 N ATOM 324 CA GLY A 25 4.059 2.070 8.680 1.00 0.50 C ATOM 325 C GLY A 25 3.727 0.655 8.188 1.00 0.51 C ATOM 326 O GLY A 25 3.945 -0.331 8.892 1.00 0.67 O ATOM 0 H GLY A 25 4.514 3.303 7.051 1.00 0.47 H new ATOM 0 HA2 GLY A 25 5.118 2.130 8.929 1.00 0.50 H new ATOM 0 HA3 GLY A 25 3.504 2.278 9.595 1.00 0.50 H new ATOM 330 N ASN A 26 3.202 0.569 6.961 1.00 0.52 N ATOM 331 CA ASN A 26 2.727 -0.625 6.298 1.00 0.46 C ATOM 332 C ASN A 26 3.231 -0.599 4.856 1.00 0.44 C ATOM 333 O ASN A 26 3.735 0.424 4.399 1.00 0.59 O ATOM 334 CB ASN A 26 1.182 -0.630 6.258 1.00 0.50 C ATOM 335 CG ASN A 26 0.451 -0.287 7.551 1.00 0.61 C ATOM 336 OD1 ASN A 26 0.735 0.705 8.223 1.00 1.41 O ATOM 337 ND2 ASN A 26 -0.526 -1.115 7.913 1.00 1.10 N ATOM 0 H ASN A 26 3.096 1.396 6.374 1.00 0.52 H new ATOM 0 HA ASN A 26 3.085 -1.504 6.834 1.00 0.46 H new ATOM 0 HB2 ASN A 26 0.862 0.075 5.491 1.00 0.50 H new ATOM 0 HB3 ASN A 26 0.855 -1.619 5.937 1.00 0.50 H new ATOM 0 HD21 ASN A 26 -1.058 -0.934 8.764 1.00 1.10 H new ATOM 0 HD22 ASN A 26 -0.742 -1.930 7.339 1.00 1.10 H new ATOM 344 N LYS A 27 3.052 -1.700 4.124 1.00 0.32 N ATOM 345 CA LYS A 27 3.352 -1.825 2.711 1.00 0.35 C ATOM 346 C LYS A 27 2.293 -2.695 2.041 1.00 0.22 C ATOM 347 O LYS A 27 1.840 -3.669 2.634 1.00 0.24 O ATOM 348 CB LYS A 27 4.707 -2.493 2.511 1.00 0.70 C ATOM 349 CG LYS A 27 5.744 -2.074 3.545 1.00 1.33 C ATOM 350 CD LYS A 27 7.132 -2.645 3.237 1.00 1.43 C ATOM 351 CE LYS A 27 7.220 -4.123 3.669 1.00 1.02 C ATOM 352 NZ LYS A 27 7.323 -4.290 5.120 1.00 2.17 N ATOM 0 H LYS A 27 2.678 -2.561 4.524 1.00 0.32 H new ATOM 0 HA LYS A 27 3.365 -0.827 2.274 1.00 0.35 H new ATOM 0 HB2 LYS A 27 4.580 -3.575 2.551 1.00 0.70 H new ATOM 0 HB3 LYS A 27 5.079 -2.253 1.515 1.00 0.70 H new ATOM 0 HG2 LYS A 27 5.800 -0.986 3.580 1.00 1.33 H new ATOM 0 HG3 LYS A 27 5.426 -2.409 4.532 1.00 1.33 H new ATOM 0 HD2 LYS A 27 7.337 -2.560 2.170 1.00 1.43 H new ATOM 0 HD3 LYS A 27 7.894 -2.063 3.756 1.00 1.43 H new ATOM 0 HE2 LYS A 27 6.339 -4.654 3.309 1.00 1.02 H new ATOM 0 HE3 LYS A 27 8.086 -4.584 3.193 1.00 1.02 H new ATOM 0 HZ1 LYS A 27 7.987 -5.061 5.334 1.00 2.17 H new ATOM 0 HZ2 LYS A 27 7.668 -3.407 5.547 1.00 2.17 H new ATOM 0 HZ3 LYS A 27 6.387 -4.521 5.510 1.00 2.17 H new ATOM 366 N CYS A 28 1.941 -2.382 0.798 1.00 0.26 N ATOM 367 CA CYS A 28 1.051 -3.167 -0.031 1.00 0.26 C ATOM 368 C CYS A 28 1.898 -4.049 -0.935 1.00 0.32 C ATOM 369 O CYS A 28 2.784 -3.542 -1.623 1.00 0.48 O ATOM 370 CB CYS A 28 0.162 -2.253 -0.864 1.00 0.38 C ATOM 371 SG CYS A 28 -1.109 -3.135 -1.805 1.00 0.50 S ATOM 0 H CYS A 28 2.283 -1.543 0.329 1.00 0.26 H new ATOM 0 HA CYS A 28 0.405 -3.784 0.593 1.00 0.26 H new ATOM 0 HB2 CYS A 28 -0.321 -1.532 -0.205 1.00 0.38 H new ATOM 0 HB3 CYS A 28 0.785 -1.686 -1.555 1.00 0.38 H new ATOM 376 N ILE A 29 1.665 -5.362 -0.924 1.00 0.29 N ATOM 377 CA ILE A 29 2.286 -6.266 -1.877 1.00 0.37 C ATOM 378 C ILE A 29 1.239 -6.460 -2.969 1.00 0.45 C ATOM 379 O ILE A 29 0.111 -6.863 -2.660 1.00 0.57 O ATOM 380 CB ILE A 29 2.724 -7.574 -1.185 1.00 0.50 C ATOM 381 CG1 ILE A 29 3.318 -7.341 0.225 1.00 0.87 C ATOM 382 CG2 ILE A 29 3.716 -8.366 -2.047 1.00 0.62 C ATOM 383 CD1 ILE A 29 4.542 -6.418 0.250 1.00 1.05 C ATOM 0 H ILE A 29 1.044 -5.821 -0.257 1.00 0.29 H new ATOM 0 HA ILE A 29 3.207 -5.875 -2.308 1.00 0.37 H new ATOM 0 HB ILE A 29 1.814 -8.162 -1.064 1.00 0.50 H new ATOM 0 HG12 ILE A 29 2.545 -6.917 0.866 1.00 0.87 H new ATOM 0 HG13 ILE A 29 3.595 -8.304 0.653 1.00 0.87 H new ATOM 0 HG21 ILE A 29 4.001 -9.280 -1.526 1.00 0.62 H new ATOM 0 HG22 ILE A 29 3.249 -8.621 -2.998 1.00 0.62 H new ATOM 0 HG23 ILE A 29 4.604 -7.760 -2.229 1.00 0.62 H new ATOM 0 HD11 ILE A 29 4.894 -6.309 1.276 1.00 1.05 H new ATOM 0 HD12 ILE A 29 5.335 -6.848 -0.362 1.00 1.05 H new ATOM 0 HD13 ILE A 29 4.268 -5.440 -0.146 1.00 1.05 H new ATOM 395 N LEU A 30 1.573 -6.103 -4.217 1.00 0.47 N ATOM 396 CA LEU A 30 0.745 -6.436 -5.365 1.00 0.53 C ATOM 397 C LEU A 30 0.805 -7.933 -5.605 1.00 0.62 C ATOM 398 O LEU A 30 1.828 -8.576 -5.371 1.00 1.09 O ATOM 399 CB LEU A 30 1.152 -5.674 -6.643 1.00 0.63 C ATOM 400 CG LEU A 30 0.197 -4.510 -6.937 1.00 0.83 C ATOM 401 CD1 LEU A 30 0.592 -3.285 -6.117 1.00 1.88 C ATOM 402 CD2 LEU A 30 0.203 -4.158 -8.427 1.00 2.11 C ATOM 0 H LEU A 30 2.418 -5.581 -4.449 1.00 0.47 H new ATOM 0 HA LEU A 30 -0.275 -6.128 -5.135 1.00 0.53 H new ATOM 0 HB2 LEU A 30 2.167 -5.293 -6.532 1.00 0.63 H new ATOM 0 HB3 LEU A 30 1.160 -6.361 -7.489 1.00 0.63 H new ATOM 0 HG LEU A 30 -0.810 -4.821 -6.659 1.00 0.83 H new ATOM 0 HD11 LEU A 30 -0.093 -2.465 -6.334 1.00 1.88 H new ATOM 0 HD12 LEU A 30 0.543 -3.527 -5.055 1.00 1.88 H new ATOM 0 HD13 LEU A 30 1.608 -2.987 -6.375 1.00 1.88 H new ATOM 0 HD21 LEU A 30 -0.482 -3.330 -8.608 1.00 2.11 H new ATOM 0 HD22 LEU A 30 1.210 -3.868 -8.728 1.00 2.11 H new ATOM 0 HD23 LEU A 30 -0.114 -5.025 -9.007 1.00 2.11 H new ATOM 488 N ASN A 37 -3.760 -8.637 -3.761 1.00 0.58 N ATOM 489 CA ASN A 37 -3.205 -7.515 -3.022 1.00 0.44 C ATOM 490 C ASN A 37 -3.254 -7.781 -1.516 1.00 0.38 C ATOM 491 O ASN A 37 -4.248 -8.311 -1.025 1.00 0.52 O ATOM 492 CB ASN A 37 -3.979 -6.229 -3.333 1.00 0.51 C ATOM 493 CG ASN A 37 -3.331 -5.399 -4.431 1.00 0.78 C ATOM 494 OD1 ASN A 37 -2.127 -4.902 -4.168 1.00 1.94 O flip ATOM 495 ND2 ASN A 37 -3.886 -5.216 -5.507 1.00 1.55 N flip ATOM 0 HA ASN A 37 -2.167 -7.394 -3.331 1.00 0.44 H new ATOM 0 HB2 ASN A 37 -4.996 -6.486 -3.631 1.00 0.51 H new ATOM 0 HB3 ASN A 37 -4.054 -5.628 -2.427 1.00 0.51 H new ATOM 0 HD21 ASN A 37 -4.811 -5.611 -5.678 1.00 1.55 H new ATOM 0 HD22 ASN A 37 -3.424 -4.668 -6.233 1.00 1.55 H new ATOM 502 N GLN A 38 -2.205 -7.392 -0.780 1.00 0.32 N ATOM 503 CA GLN A 38 -2.193 -7.493 0.678 1.00 0.39 C ATOM 504 C GLN A 38 -1.452 -6.312 1.296 1.00 0.35 C ATOM 505 O GLN A 38 -0.365 -5.990 0.836 1.00 0.49 O ATOM 506 CB GLN A 38 -1.543 -8.812 1.108 1.00 0.53 C ATOM 507 CG GLN A 38 -0.161 -9.070 0.494 1.00 1.39 C ATOM 508 CD GLN A 38 0.618 -10.176 1.201 1.00 1.80 C ATOM 509 OE1 GLN A 38 0.271 -10.606 2.296 1.00 2.32 O ATOM 510 NE2 GLN A 38 1.712 -10.625 0.596 1.00 2.91 N ATOM 0 H GLN A 38 -1.350 -7.002 -1.177 1.00 0.32 H new ATOM 0 HA GLN A 38 -3.223 -7.473 1.034 1.00 0.39 H new ATOM 0 HB2 GLN A 38 -1.451 -8.820 2.194 1.00 0.53 H new ATOM 0 HB3 GLN A 38 -2.206 -9.634 0.838 1.00 0.53 H new ATOM 0 HG2 GLN A 38 -0.282 -9.335 -0.556 1.00 1.39 H new ATOM 0 HG3 GLN A 38 0.420 -8.149 0.526 1.00 1.39 H new ATOM 0 HE21 GLN A 38 1.981 -10.252 -0.315 1.00 2.91 H new ATOM 0 HE22 GLN A 38 2.283 -11.343 1.042 1.00 2.91 H new ATOM 519 N CYS A 39 -2.010 -5.663 2.321 1.00 0.29 N ATOM 520 CA CYS A 39 -1.322 -4.585 3.027 1.00 0.23 C ATOM 521 C CYS A 39 -0.672 -5.152 4.287 1.00 0.25 C ATOM 522 O CYS A 39 -1.335 -5.301 5.312 1.00 0.45 O ATOM 523 CB CYS A 39 -2.289 -3.450 3.367 1.00 0.32 C ATOM 524 SG CYS A 39 -1.577 -2.118 4.370 1.00 0.34 S ATOM 0 H CYS A 39 -2.942 -5.869 2.680 1.00 0.29 H new ATOM 0 HA CYS A 39 -0.549 -4.166 2.383 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -2.667 -3.023 2.438 1.00 0.32 H new ATOM 0 HB3 CYS A 39 -3.145 -3.867 3.898 1.00 0.32 H new ATOM 529 N VAL A 40 0.609 -5.513 4.201 1.00 0.32 N ATOM 530 CA VAL A 40 1.371 -6.054 5.322 1.00 0.43 C ATOM 531 C VAL A 40 2.000 -4.906 6.107 1.00 0.40 C ATOM 532 O VAL A 40 2.029 -3.775 5.634 1.00 0.44 O ATOM 533 CB VAL A 40 2.426 -7.068 4.824 1.00 0.60 C ATOM 534 CG1 VAL A 40 1.774 -8.077 3.865 1.00 0.70 C ATOM 535 CG2 VAL A 40 3.655 -6.414 4.177 1.00 0.63 C ATOM 0 H VAL A 40 1.151 -5.436 3.340 1.00 0.32 H new ATOM 0 HA VAL A 40 0.705 -6.597 5.992 1.00 0.43 H new ATOM 0 HB VAL A 40 2.800 -7.587 5.706 1.00 0.60 H new ATOM 0 HG11 VAL A 40 2.525 -8.788 3.519 1.00 0.70 H new ATOM 0 HG12 VAL A 40 0.980 -8.613 4.385 1.00 0.70 H new ATOM 0 HG13 VAL A 40 1.354 -7.547 3.010 1.00 0.70 H new ATOM 0 HG21 VAL A 40 4.351 -7.188 3.853 1.00 0.63 H new ATOM 0 HG22 VAL A 40 3.342 -5.823 3.316 1.00 0.63 H new ATOM 0 HG23 VAL A 40 4.146 -5.766 4.902 1.00 0.63 H new ATOM 545 N THR A 41 2.510 -5.170 7.310 1.00 0.54 N ATOM 546 CA THR A 41 3.115 -4.116 8.113 1.00 0.52 C ATOM 547 C THR A 41 4.567 -3.827 7.679 1.00 0.55 C ATOM 548 O THR A 41 5.086 -4.343 6.680 1.00 0.98 O ATOM 549 CB THR A 41 2.935 -4.411 9.613 1.00 0.60 C ATOM 550 OG1 THR A 41 3.349 -3.308 10.400 1.00 1.85 O ATOM 551 CG2 THR A 41 3.692 -5.662 10.063 1.00 1.93 C ATOM 0 H THR A 41 2.515 -6.094 7.743 1.00 0.54 H new ATOM 0 HA THR A 41 2.589 -3.179 7.930 1.00 0.52 H new ATOM 0 HB THR A 41 1.870 -4.591 9.760 1.00 0.60 H new ATOM 0 HG1 THR A 41 3.224 -3.518 11.349 1.00 1.85 H new ATOM 0 HG21 THR A 41 3.529 -5.822 11.129 1.00 1.93 H new ATOM 0 HG22 THR A 41 3.329 -6.526 9.507 1.00 1.93 H new ATOM 0 HG23 THR A 41 4.757 -5.530 9.874 1.00 1.93 H new ATOM 559 N GLY A 42 5.239 -2.980 8.450 1.00 0.57 N ATOM 560 CA GLY A 42 6.601 -2.554 8.204 1.00 0.69 C ATOM 561 C GLY A 42 6.567 -1.268 7.395 1.00 0.75 C ATOM 562 O GLY A 42 5.831 -1.178 6.418 1.00 1.97 O ATOM 0 H GLY A 42 4.834 -2.561 9.287 1.00 0.57 H new ATOM 0 HA2 GLY A 42 7.124 -2.394 9.147 1.00 0.69 H new ATOM 0 HA3 GLY A 42 7.148 -3.327 7.664 1.00 0.69 H new ATOM 566 N GLU A 43 7.356 -0.272 7.787 1.00 1.06 N ATOM 567 CA GLU A 43 7.444 0.981 7.066 1.00 0.96 C ATOM 568 C GLU A 43 7.834 0.746 5.600 1.00 0.95 C ATOM 569 O GLU A 43 8.672 -0.109 5.302 1.00 1.23 O ATOM 570 CB GLU A 43 8.382 1.924 7.830 1.00 1.13 C ATOM 571 CG GLU A 43 9.792 1.357 8.054 1.00 2.53 C ATOM 572 CD GLU A 43 10.509 2.142 9.144 1.00 3.16 C ATOM 573 OE1 GLU A 43 11.066 3.205 8.802 1.00 3.22 O ATOM 574 OE2 GLU A 43 10.447 1.672 10.300 1.00 4.23 O ATOM 0 H GLU A 43 7.950 -0.317 8.615 1.00 1.06 H new ATOM 0 HA GLU A 43 6.471 1.469 7.017 1.00 0.96 H new ATOM 0 HB2 GLU A 43 8.462 2.863 7.282 1.00 1.13 H new ATOM 0 HB3 GLU A 43 7.937 2.157 8.798 1.00 1.13 H new ATOM 0 HG2 GLU A 43 9.728 0.306 8.335 1.00 2.53 H new ATOM 0 HG3 GLU A 43 10.362 1.405 7.126 1.00 2.53 H new ATOM 581 N GLY A 44 7.176 1.467 4.683 1.00 0.86 N ATOM 582 CA GLY A 44 7.418 1.390 3.248 1.00 0.88 C ATOM 583 C GLY A 44 7.224 2.752 2.601 1.00 0.73 C ATOM 584 O GLY A 44 6.793 3.710 3.250 1.00 0.76 O ATOM 0 H GLY A 44 6.445 2.134 4.931 1.00 0.86 H new ATOM 0 HA2 GLY A 44 8.431 1.034 3.063 1.00 0.88 H new ATOM 0 HA3 GLY A 44 6.739 0.667 2.797 1.00 0.88 H new ATOM 588 N THR A 45 7.562 2.829 1.316 1.00 0.78 N ATOM 589 CA THR A 45 7.622 4.073 0.565 1.00 0.75 C ATOM 590 C THR A 45 6.227 4.453 0.036 1.00 0.61 C ATOM 591 O THR A 45 5.494 3.575 -0.415 1.00 0.58 O ATOM 592 CB THR A 45 8.647 3.854 -0.561 1.00 0.88 C ATOM 593 OG1 THR A 45 9.900 3.597 0.041 1.00 1.75 O ATOM 594 CG2 THR A 45 8.821 5.042 -1.509 1.00 1.75 C ATOM 0 H THR A 45 7.806 2.010 0.760 1.00 0.78 H new ATOM 0 HA THR A 45 7.935 4.910 1.189 1.00 0.75 H new ATOM 0 HB THR A 45 8.273 3.027 -1.165 1.00 0.88 H new ATOM 0 HG1 THR A 45 10.574 3.451 -0.656 1.00 1.75 H new ATOM 0 HG21 THR A 45 9.562 4.795 -2.269 1.00 1.75 H new ATOM 0 HG22 THR A 45 7.869 5.266 -1.990 1.00 1.75 H new ATOM 0 HG23 THR A 45 9.156 5.912 -0.944 1.00 1.75 H new ATOM 602 N PRO A 46 5.826 5.735 0.083 1.00 0.64 N ATOM 603 CA PRO A 46 4.537 6.167 -0.436 1.00 0.63 C ATOM 604 C PRO A 46 4.532 6.194 -1.965 1.00 0.59 C ATOM 605 O PRO A 46 5.553 6.474 -2.593 1.00 0.70 O ATOM 606 CB PRO A 46 4.312 7.557 0.158 1.00 0.82 C ATOM 607 CG PRO A 46 5.732 8.097 0.324 1.00 0.86 C ATOM 608 CD PRO A 46 6.542 6.851 0.682 1.00 0.80 C ATOM 0 HA PRO A 46 3.737 5.481 -0.159 1.00 0.63 H new ATOM 0 HB2 PRO A 46 3.716 8.186 -0.503 1.00 0.82 H new ATOM 0 HB3 PRO A 46 3.785 7.508 1.111 1.00 0.82 H new ATOM 0 HG2 PRO A 46 6.095 8.563 -0.592 1.00 0.86 H new ATOM 0 HG3 PRO A 46 5.786 8.851 1.109 1.00 0.86 H new ATOM 0 HD2 PRO A 46 7.558 6.919 0.294 1.00 0.80 H new ATOM 0 HD3 PRO A 46 6.621 6.732 1.763 1.00 0.80 H new ATOM 616 N LYS A 47 3.370 5.917 -2.563 1.00 0.56 N ATOM 617 CA LYS A 47 3.183 5.974 -4.002 1.00 0.56 C ATOM 618 C LYS A 47 3.453 7.387 -4.535 1.00 0.62 C ATOM 619 O LYS A 47 2.816 8.336 -4.078 1.00 0.76 O ATOM 620 CB LYS A 47 1.783 5.454 -4.366 1.00 0.62 C ATOM 621 CG LYS A 47 1.434 5.647 -5.850 1.00 0.92 C ATOM 622 CD LYS A 47 0.246 4.766 -6.262 1.00 0.83 C ATOM 623 CE LYS A 47 -0.469 5.296 -7.515 1.00 1.63 C ATOM 624 NZ LYS A 47 -0.798 4.212 -8.468 1.00 2.33 N ATOM 0 H LYS A 47 2.530 5.645 -2.051 1.00 0.56 H new ATOM 0 HA LYS A 47 3.909 5.323 -4.489 1.00 0.56 H new ATOM 0 HB2 LYS A 47 1.720 4.394 -4.119 1.00 0.62 H new ATOM 0 HB3 LYS A 47 1.041 5.968 -3.755 1.00 0.62 H new ATOM 0 HG2 LYS A 47 1.195 6.694 -6.037 1.00 0.92 H new ATOM 0 HG3 LYS A 47 2.301 5.403 -6.464 1.00 0.92 H new ATOM 0 HD2 LYS A 47 0.597 3.751 -6.449 1.00 0.83 H new ATOM 0 HD3 LYS A 47 -0.465 4.710 -5.438 1.00 0.83 H new ATOM 0 HE2 LYS A 47 -1.384 5.809 -7.220 1.00 1.63 H new ATOM 0 HE3 LYS A 47 0.164 6.033 -8.009 1.00 1.63 H new ATOM 0 HZ1 LYS A 47 -1.309 4.609 -9.282 1.00 2.33 H new ATOM 0 HZ2 LYS A 47 0.079 3.760 -8.796 1.00 2.33 H new ATOM 0 HZ3 LYS A 47 -1.396 3.504 -7.996 1.00 2.33 H new