USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 458 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 44 MET CE :methyl 153:sc= -1.45 (180deg=-2.84!) USER MOD Set 1.2: A 47 GLN : amide:sc= -1.07 K(o=-2.5,f=-3.3!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -129:sc= 1.27 (180deg=0.979) USER MOD Set 2.2: A 12 ASN : amide:sc= 0.167 K(o=2.4,f=0.81) USER MOD Set 2.3: A 33 ASN : amide:sc= 0.932 K(o=2.4,f=1.3) USER MOD Single : A 10 MET CE :methyl -146:sc= -2.1 (180deg=-4.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= -0.0292 (180deg=-0.242) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 160:sc= -0.12 (180deg=-0.544) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.0128 X(o=-0.013,f=-0.039) USER MOD Single : A 40 THR OG1 : rot 72:sc= 1.25 USER MOD Single : A 41 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.62) USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= -0.0344 (180deg=-0.217) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ -163:sc= -0.0331 (180deg=-0.332) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.596 2.073 -3.553 1.00 42.34 N ATOM 124 CA TRP A 9 -9.539 2.119 -2.553 1.00 13.44 C ATOM 125 C TRP A 9 -9.783 1.064 -1.475 1.00 52.51 C ATOM 126 O TRP A 9 -8.887 0.298 -1.132 1.00 30.31 O ATOM 127 CB TRP A 9 -9.450 3.508 -1.920 1.00 43.34 C ATOM 128 CG TRP A 9 -8.043 4.019 -1.810 1.00 53.13 C ATOM 129 CD1 TRP A 9 -7.558 5.198 -2.298 1.00 31.02 C ATOM 130 CD2 TRP A 9 -6.932 3.353 -1.199 1.00 31.04 C ATOM 131 NE1 TRP A 9 -6.218 5.309 -2.018 1.00 13.14 N ATOM 132 CE2 TRP A 9 -5.810 4.188 -1.344 1.00 41.31 C ATOM 133 CE3 TRP A 9 -6.779 2.133 -0.534 1.00 54.00 C ATOM 134 CZ2 TRP A 9 -4.555 3.833 -0.854 1.00 13.03 C ATOM 135 CZ3 TRP A 9 -5.539 1.784 -0.052 1.00 21.30 C ATOM 136 CH2 TRP A 9 -4.443 2.630 -0.213 1.00 45.35 C ATOM 0 HA TRP A 9 -8.592 1.906 -3.048 1.00 13.44 H new ATOM 0 HB2 TRP A 9 -10.039 4.208 -2.512 1.00 43.34 H new ATOM 0 HB3 TRP A 9 -9.897 3.477 -0.926 1.00 43.34 H new ATOM 0 HD1 TRP A 9 -8.143 5.936 -2.827 1.00 31.02 H new ATOM 0 HE1 TRP A 9 -5.623 6.098 -2.271 1.00 13.14 H new ATOM 0 HE3 TRP A 9 -7.623 1.473 -0.400 1.00 54.00 H new ATOM 0 HZ2 TRP A 9 -3.702 4.484 -0.976 1.00 13.03 H new ATOM 0 HZ3 TRP A 9 -5.413 0.841 0.459 1.00 21.30 H new ATOM 0 HH2 TRP A 9 -3.482 2.328 0.178 1.00 45.35 H new ATOM 147 N MET A 10 -11.011 1.007 -0.968 1.00 5.23 N ATOM 148 CA MET A 10 -11.384 0.013 0.037 1.00 62.53 C ATOM 149 C MET A 10 -11.083 -1.392 -0.471 1.00 62.00 C ATOM 150 O MET A 10 -10.535 -2.226 0.249 1.00 11.53 O ATOM 151 CB MET A 10 -12.875 0.128 0.370 1.00 5.55 C ATOM 152 CG MET A 10 -13.378 -0.881 1.398 1.00 11.34 C ATOM 153 SD MET A 10 -12.986 -0.440 3.109 1.00 0.34 S ATOM 154 CE MET A 10 -11.228 -0.768 3.185 1.00 41.51 C ATOM 0 H MET A 10 -11.767 1.638 -1.236 1.00 5.23 H new ATOM 0 HA MET A 10 -10.800 0.200 0.938 1.00 62.53 H new ATOM 0 HB2 MET A 10 -13.074 1.134 0.740 1.00 5.55 H new ATOM 0 HB3 MET A 10 -13.449 0.007 -0.549 1.00 5.55 H new ATOM 0 HG2 MET A 10 -14.459 -0.980 1.297 1.00 11.34 H new ATOM 0 HG3 MET A 10 -12.946 -1.857 1.176 1.00 11.34 H new ATOM 0 HE1 MET A 10 -10.968 -1.129 4.180 1.00 41.51 H new ATOM 0 HE2 MET A 10 -10.967 -1.524 2.445 1.00 41.51 H new ATOM 0 HE3 MET A 10 -10.677 0.149 2.977 1.00 41.51 H new ATOM 164 N LYS A 11 -11.424 -1.621 -1.729 1.00 4.40 N ATOM 165 CA LYS A 11 -11.231 -2.915 -2.363 1.00 24.33 C ATOM 166 C LYS A 11 -9.735 -3.222 -2.505 1.00 12.40 C ATOM 167 O LYS A 11 -9.288 -4.325 -2.206 1.00 33.14 O ATOM 168 CB LYS A 11 -11.943 -2.915 -3.726 1.00 14.01 C ATOM 169 CG LYS A 11 -12.113 -4.288 -4.368 1.00 62.30 C ATOM 170 CD LYS A 11 -10.860 -4.744 -5.097 1.00 13.24 C ATOM 171 CE LYS A 11 -10.505 -3.815 -6.247 1.00 13.42 C ATOM 172 NZ LYS A 11 -9.303 -4.283 -6.982 1.00 23.21 N ATOM 0 H LYS A 11 -11.841 -0.917 -2.338 1.00 4.40 H new ATOM 0 HA LYS A 11 -11.664 -3.701 -1.744 1.00 24.33 H new ATOM 0 HB2 LYS A 11 -12.928 -2.464 -3.604 1.00 14.01 H new ATOM 0 HB3 LYS A 11 -11.383 -2.278 -4.411 1.00 14.01 H new ATOM 0 HG2 LYS A 11 -12.369 -5.017 -3.599 1.00 62.30 H new ATOM 0 HG3 LYS A 11 -12.947 -4.258 -5.069 1.00 62.30 H new ATOM 0 HD2 LYS A 11 -10.027 -4.788 -4.395 1.00 13.24 H new ATOM 0 HD3 LYS A 11 -11.009 -5.754 -5.479 1.00 13.24 H new ATOM 0 HE2 LYS A 11 -11.348 -3.748 -6.934 1.00 13.42 H new ATOM 0 HE3 LYS A 11 -10.328 -2.811 -5.862 1.00 13.42 H new ATOM 0 HZ1 LYS A 11 -8.622 -3.501 -7.068 1.00 23.21 H new ATOM 0 HZ2 LYS A 11 -8.863 -5.069 -6.463 1.00 23.21 H new ATOM 0 HZ3 LYS A 11 -9.580 -4.607 -7.931 1.00 23.21 H new ATOM 186 N ASN A 12 -8.963 -2.231 -2.937 1.00 73.05 N ATOM 187 CA ASN A 12 -7.519 -2.391 -3.091 1.00 10.53 C ATOM 188 C ASN A 12 -6.851 -2.609 -1.737 1.00 74.24 C ATOM 189 O ASN A 12 -5.846 -3.315 -1.626 1.00 41.11 O ATOM 190 CB ASN A 12 -6.906 -1.157 -3.761 1.00 63.34 C ATOM 191 CG ASN A 12 -7.351 -0.972 -5.202 1.00 22.05 C ATOM 192 OD1 ASN A 12 -7.658 -1.937 -5.903 1.00 13.45 O ATOM 193 ND2 ASN A 12 -7.378 0.274 -5.657 1.00 50.13 N ATOM 0 H ASN A 12 -9.312 -1.306 -3.188 1.00 73.05 H new ATOM 0 HA ASN A 12 -7.349 -3.265 -3.720 1.00 10.53 H new ATOM 0 HB2 ASN A 12 -7.175 -0.270 -3.188 1.00 63.34 H new ATOM 0 HB3 ASN A 12 -5.819 -1.238 -3.731 1.00 63.34 H new ATOM 0 HD21 ASN A 12 -7.661 0.459 -6.619 1.00 50.13 H new ATOM 0 HD22 ASN A 12 -7.116 1.046 -5.044 1.00 50.13 H new ATOM 200 N TYR A 13 -7.409 -1.987 -0.707 1.00 30.05 N ATOM 201 CA TYR A 13 -6.873 -2.105 0.640 1.00 42.13 C ATOM 202 C TYR A 13 -6.970 -3.545 1.141 1.00 60.03 C ATOM 203 O TYR A 13 -5.967 -4.129 1.558 1.00 53.13 O ATOM 204 CB TYR A 13 -7.608 -1.164 1.602 1.00 23.34 C ATOM 205 CG TYR A 13 -7.144 -1.281 3.041 1.00 13.24 C ATOM 206 CD1 TYR A 13 -5.988 -0.643 3.475 1.00 42.21 C ATOM 207 CD2 TYR A 13 -7.859 -2.036 3.961 1.00 71.14 C ATOM 208 CE1 TYR A 13 -5.563 -0.754 4.786 1.00 44.15 C ATOM 209 CE2 TYR A 13 -7.440 -2.150 5.271 1.00 31.34 C ATOM 210 CZ TYR A 13 -6.291 -1.509 5.677 1.00 13.43 C ATOM 211 OH TYR A 13 -5.869 -1.626 6.979 1.00 73.52 O ATOM 0 H TYR A 13 -8.236 -1.394 -0.780 1.00 30.05 H new ATOM 0 HA TYR A 13 -5.822 -1.819 0.606 1.00 42.13 H new ATOM 0 HB2 TYR A 13 -7.470 -0.136 1.267 1.00 23.34 H new ATOM 0 HB3 TYR A 13 -8.677 -1.373 1.556 1.00 23.34 H new ATOM 0 HD1 TYR A 13 -5.413 -0.052 2.778 1.00 42.21 H new ATOM 0 HD2 TYR A 13 -8.759 -2.543 3.646 1.00 71.14 H new ATOM 0 HE1 TYR A 13 -4.664 -0.251 5.109 1.00 44.15 H new ATOM 0 HE2 TYR A 13 -8.010 -2.739 5.974 1.00 31.34 H new ATOM 0 HH TYR A 13 -6.496 -2.192 7.476 1.00 73.52 H new ATOM 221 N GLU A 14 -8.174 -4.110 1.081 1.00 33.11 N ATOM 222 CA GLU A 14 -8.415 -5.456 1.596 1.00 3.33 C ATOM 223 C GLU A 14 -7.605 -6.498 0.828 1.00 41.30 C ATOM 224 O GLU A 14 -7.175 -7.500 1.403 1.00 51.13 O ATOM 225 CB GLU A 14 -9.910 -5.797 1.561 1.00 42.12 C ATOM 226 CG GLU A 14 -10.566 -5.565 0.212 1.00 23.21 C ATOM 227 CD GLU A 14 -12.050 -5.865 0.219 1.00 15.13 C ATOM 228 OE1 GLU A 14 -12.784 -5.241 1.014 1.00 14.24 O ATOM 229 OE2 GLU A 14 -12.492 -6.720 -0.582 1.00 74.45 O ATOM 0 H GLU A 14 -8.996 -3.658 0.682 1.00 33.11 H new ATOM 0 HA GLU A 14 -8.085 -5.475 2.635 1.00 3.33 H new ATOM 0 HB2 GLU A 14 -10.040 -6.842 1.842 1.00 42.12 H new ATOM 0 HB3 GLU A 14 -10.426 -5.199 2.312 1.00 42.12 H new ATOM 0 HG2 GLU A 14 -10.411 -4.529 -0.088 1.00 23.21 H new ATOM 0 HG3 GLU A 14 -10.078 -6.190 -0.536 1.00 23.21 H new ATOM 236 N GLU A 15 -7.380 -6.253 -0.460 1.00 42.30 N ATOM 237 CA GLU A 15 -6.568 -7.152 -1.274 1.00 32.13 C ATOM 238 C GLU A 15 -5.134 -7.197 -0.770 1.00 74.13 C ATOM 239 O GLU A 15 -4.534 -8.267 -0.670 1.00 74.02 O ATOM 240 CB GLU A 15 -6.567 -6.719 -2.738 1.00 21.24 C ATOM 241 CG GLU A 15 -7.909 -6.860 -3.425 1.00 42.41 C ATOM 242 CD GLU A 15 -7.807 -6.616 -4.912 1.00 25.43 C ATOM 243 OE1 GLU A 15 -7.681 -5.446 -5.320 1.00 4.04 O ATOM 244 OE2 GLU A 15 -7.850 -7.602 -5.680 1.00 44.34 O ATOM 0 H GLU A 15 -7.747 -5.443 -0.960 1.00 42.30 H new ATOM 0 HA GLU A 15 -7.010 -8.145 -1.194 1.00 32.13 H new ATOM 0 HB2 GLU A 15 -6.248 -5.679 -2.798 1.00 21.24 H new ATOM 0 HB3 GLU A 15 -5.829 -7.310 -3.280 1.00 21.24 H new ATOM 0 HG2 GLU A 15 -8.305 -7.860 -3.247 1.00 42.41 H new ATOM 0 HG3 GLU A 15 -8.616 -6.155 -2.989 1.00 42.41 H new ATOM 251 N LEU A 16 -4.600 -6.034 -0.425 1.00 63.44 N ATOM 252 CA LEU A 16 -3.202 -5.923 -0.042 1.00 21.45 C ATOM 253 C LEU A 16 -3.049 -6.380 1.393 1.00 63.22 C ATOM 254 O LEU A 16 -2.061 -7.013 1.759 1.00 1.12 O ATOM 255 CB LEU A 16 -2.729 -4.470 -0.195 1.00 34.01 C ATOM 256 CG LEU A 16 -1.219 -4.264 -0.383 1.00 34.01 C ATOM 257 CD1 LEU A 16 -0.941 -2.841 -0.826 1.00 20.50 C ATOM 258 CD2 LEU A 16 -0.446 -4.565 0.891 1.00 64.42 C ATOM 0 H LEU A 16 -5.115 -5.154 -0.403 1.00 63.44 H new ATOM 0 HA LEU A 16 -2.590 -6.552 -0.689 1.00 21.45 H new ATOM 0 HB2 LEU A 16 -3.244 -4.031 -1.050 1.00 34.01 H new ATOM 0 HB3 LEU A 16 -3.043 -3.913 0.687 1.00 34.01 H new ATOM 0 HG LEU A 16 -0.884 -4.961 -1.151 1.00 34.01 H new ATOM 0 HD11 LEU A 16 0.132 -2.704 -0.957 1.00 20.50 H new ATOM 0 HD12 LEU A 16 -1.449 -2.648 -1.771 1.00 20.50 H new ATOM 0 HD13 LEU A 16 -1.306 -2.146 -0.069 1.00 20.50 H new ATOM 0 HD21 LEU A 16 0.618 -4.407 0.717 1.00 64.42 H new ATOM 0 HD22 LEU A 16 -0.785 -3.903 1.687 1.00 64.42 H new ATOM 0 HD23 LEU A 16 -0.616 -5.601 1.184 1.00 64.42 H new ATOM 270 N LYS A 17 -4.058 -6.062 2.184 1.00 15.20 N ATOM 271 CA LYS A 17 -4.097 -6.411 3.593 1.00 32.34 C ATOM 272 C LYS A 17 -3.876 -7.910 3.789 1.00 2.11 C ATOM 273 O LYS A 17 -3.103 -8.335 4.649 1.00 64.43 O ATOM 274 CB LYS A 17 -5.453 -5.995 4.153 1.00 31.41 C ATOM 275 CG LYS A 17 -5.542 -6.056 5.659 1.00 60.31 C ATOM 276 CD LYS A 17 -6.894 -5.565 6.157 1.00 72.53 C ATOM 277 CE LYS A 17 -6.999 -5.649 7.670 1.00 34.11 C ATOM 278 NZ LYS A 17 -6.881 -7.048 8.154 1.00 23.15 N ATOM 0 H LYS A 17 -4.880 -5.550 1.864 1.00 15.20 H new ATOM 0 HA LYS A 17 -3.298 -5.890 4.121 1.00 32.34 H new ATOM 0 HB2 LYS A 17 -5.672 -4.978 3.828 1.00 31.41 H new ATOM 0 HB3 LYS A 17 -6.223 -6.639 3.728 1.00 31.41 H new ATOM 0 HG2 LYS A 17 -5.380 -7.081 5.993 1.00 60.31 H new ATOM 0 HG3 LYS A 17 -4.749 -5.449 6.097 1.00 60.31 H new ATOM 0 HD2 LYS A 17 -7.047 -4.534 5.838 1.00 72.53 H new ATOM 0 HD3 LYS A 17 -7.687 -6.160 5.703 1.00 72.53 H new ATOM 0 HE2 LYS A 17 -6.216 -5.040 8.123 1.00 34.11 H new ATOM 0 HE3 LYS A 17 -7.953 -5.232 7.992 1.00 34.11 H new ATOM 0 HZ1 LYS A 17 -7.190 -7.099 9.146 1.00 23.15 H new ATOM 0 HZ2 LYS A 17 -7.480 -7.668 7.572 1.00 23.15 H new ATOM 0 HZ3 LYS A 17 -5.891 -7.357 8.083 1.00 23.15 H new ATOM 292 N SER A 18 -4.547 -8.702 2.974 1.00 71.01 N ATOM 293 CA SER A 18 -4.404 -10.147 3.033 1.00 4.24 C ATOM 294 C SER A 18 -3.168 -10.615 2.266 1.00 40.13 C ATOM 295 O SER A 18 -2.523 -11.586 2.660 1.00 65.51 O ATOM 296 CB SER A 18 -5.659 -10.822 2.479 1.00 34.35 C ATOM 297 OG SER A 18 -6.802 -10.464 3.241 1.00 41.55 O ATOM 0 H SER A 18 -5.198 -8.370 2.262 1.00 71.01 H new ATOM 0 HA SER A 18 -4.277 -10.432 4.077 1.00 4.24 H new ATOM 0 HB2 SER A 18 -5.804 -10.532 1.439 1.00 34.35 H new ATOM 0 HB3 SER A 18 -5.531 -11.904 2.493 1.00 34.35 H new ATOM 0 HG SER A 18 -7.594 -10.905 2.869 1.00 41.55 H new ATOM 303 N PHE A 19 -2.826 -9.911 1.187 1.00 43.22 N ATOM 304 CA PHE A 19 -1.697 -10.308 0.349 1.00 34.11 C ATOM 305 C PHE A 19 -0.387 -10.209 1.119 1.00 53.00 C ATOM 306 O PHE A 19 0.426 -11.131 1.100 1.00 25.45 O ATOM 307 CB PHE A 19 -1.617 -9.448 -0.914 1.00 22.24 C ATOM 308 CG PHE A 19 -0.519 -9.868 -1.854 1.00 71.01 C ATOM 309 CD1 PHE A 19 -0.708 -10.925 -2.728 1.00 33.30 C ATOM 310 CD2 PHE A 19 0.700 -9.207 -1.864 1.00 30.44 C ATOM 311 CE1 PHE A 19 0.297 -11.318 -3.592 1.00 3.14 C ATOM 312 CE2 PHE A 19 1.709 -9.596 -2.726 1.00 61.12 C ATOM 313 CZ PHE A 19 1.506 -10.652 -3.591 1.00 2.42 C ATOM 0 H PHE A 19 -3.311 -9.070 0.875 1.00 43.22 H new ATOM 0 HA PHE A 19 -1.858 -11.345 0.056 1.00 34.11 H new ATOM 0 HB2 PHE A 19 -2.572 -9.495 -1.438 1.00 22.24 H new ATOM 0 HB3 PHE A 19 -1.462 -8.408 -0.627 1.00 22.24 H new ATOM 0 HD1 PHE A 19 -1.652 -11.449 -2.735 1.00 33.30 H new ATOM 0 HD2 PHE A 19 0.863 -8.379 -1.191 1.00 30.44 H new ATOM 0 HE1 PHE A 19 0.136 -12.145 -4.267 1.00 3.14 H new ATOM 0 HE2 PHE A 19 2.655 -9.074 -2.722 1.00 61.12 H new ATOM 0 HZ PHE A 19 2.292 -10.957 -4.266 1.00 2.42 H new ATOM 323 N VAL A 20 -0.191 -9.091 1.801 1.00 72.31 N ATOM 324 CA VAL A 20 1.021 -8.878 2.580 1.00 3.21 C ATOM 325 C VAL A 20 1.090 -9.866 3.744 1.00 21.34 C ATOM 326 O VAL A 20 2.166 -10.319 4.124 1.00 20.33 O ATOM 327 CB VAL A 20 1.109 -7.432 3.113 1.00 4.14 C ATOM 328 CG1 VAL A 20 0.046 -7.179 4.166 1.00 63.14 C ATOM 329 CG2 VAL A 20 2.497 -7.143 3.663 1.00 41.53 C ATOM 0 H VAL A 20 -0.855 -8.317 1.831 1.00 72.31 H new ATOM 0 HA VAL A 20 1.869 -9.045 1.916 1.00 3.21 H new ATOM 0 HB VAL A 20 0.927 -6.752 2.281 1.00 4.14 H new ATOM 0 HG11 VAL A 20 0.128 -6.154 4.527 1.00 63.14 H new ATOM 0 HG12 VAL A 20 -0.941 -7.333 3.731 1.00 63.14 H new ATOM 0 HG13 VAL A 20 0.187 -7.869 4.998 1.00 63.14 H new ATOM 0 HG21 VAL A 20 2.536 -6.118 4.033 1.00 41.53 H new ATOM 0 HG22 VAL A 20 2.716 -7.832 4.479 1.00 41.53 H new ATOM 0 HG23 VAL A 20 3.236 -7.271 2.872 1.00 41.53 H new ATOM 339 N ARG A 21 -0.067 -10.210 4.294 1.00 11.30 N ATOM 340 CA ARG A 21 -0.143 -11.149 5.403 1.00 22.10 C ATOM 341 C ARG A 21 0.190 -12.561 4.914 1.00 21.13 C ATOM 342 O ARG A 21 0.655 -13.411 5.680 1.00 22.02 O ATOM 343 CB ARG A 21 -1.551 -11.087 6.024 1.00 12.43 C ATOM 344 CG ARG A 21 -1.725 -11.886 7.310 1.00 33.00 C ATOM 345 CD ARG A 21 -2.020 -13.353 7.034 1.00 61.33 C ATOM 346 NE ARG A 21 -2.000 -14.155 8.256 1.00 13.42 N ATOM 347 CZ ARG A 21 -1.070 -15.068 8.524 1.00 32.11 C ATOM 348 NH1 ARG A 21 -0.071 -15.267 7.672 1.00 3.33 N ATOM 349 NH2 ARG A 21 -1.124 -15.766 9.652 1.00 54.04 N ATOM 0 H ARG A 21 -0.971 -9.850 3.987 1.00 11.30 H new ATOM 0 HA ARG A 21 0.585 -10.882 6.169 1.00 22.10 H new ATOM 0 HB2 ARG A 21 -1.797 -10.044 6.226 1.00 12.43 H new ATOM 0 HB3 ARG A 21 -2.271 -11.448 5.290 1.00 12.43 H new ATOM 0 HG2 ARG A 21 -0.820 -11.805 7.912 1.00 33.00 H new ATOM 0 HG3 ARG A 21 -2.537 -11.457 7.896 1.00 33.00 H new ATOM 0 HD2 ARG A 21 -2.996 -13.443 6.557 1.00 61.33 H new ATOM 0 HD3 ARG A 21 -1.285 -13.745 6.331 1.00 61.33 H new ATOM 0 HE ARG A 21 -2.740 -14.006 8.942 1.00 13.42 H new ATOM 0 HH11 ARG A 21 -0.017 -14.720 6.813 1.00 3.33 H new ATOM 0 HH12 ARG A 21 0.642 -15.967 7.877 1.00 3.33 H new ATOM 0 HH21 ARG A 21 -1.880 -15.603 10.317 1.00 54.04 H new ATOM 0 HH22 ARG A 21 -0.409 -16.465 9.854 1.00 54.04 H new ATOM 363 N LYS A 22 -0.033 -12.789 3.630 1.00 42.13 N ATOM 364 CA LYS A 22 0.166 -14.099 3.030 1.00 5.40 C ATOM 365 C LYS A 22 1.568 -14.237 2.434 1.00 61.03 C ATOM 366 O LYS A 22 2.320 -15.143 2.791 1.00 31.23 O ATOM 367 CB LYS A 22 -0.887 -14.319 1.945 1.00 20.11 C ATOM 368 CG LYS A 22 -0.890 -15.716 1.362 1.00 43.23 C ATOM 369 CD LYS A 22 -1.877 -15.820 0.215 1.00 61.22 C ATOM 370 CE LYS A 22 -2.067 -17.257 -0.226 1.00 65.41 C ATOM 371 NZ LYS A 22 -2.611 -18.104 0.866 1.00 51.53 N ATOM 0 H LYS A 22 -0.356 -12.075 2.977 1.00 42.13 H new ATOM 0 HA LYS A 22 0.063 -14.854 3.809 1.00 5.40 H new ATOM 0 HB2 LYS A 22 -1.872 -14.108 2.361 1.00 20.11 H new ATOM 0 HB3 LYS A 22 -0.721 -13.602 1.141 1.00 20.11 H new ATOM 0 HG2 LYS A 22 0.110 -15.970 1.011 1.00 43.23 H new ATOM 0 HG3 LYS A 22 -1.149 -16.438 2.137 1.00 43.23 H new ATOM 0 HD2 LYS A 22 -2.836 -15.402 0.520 1.00 61.22 H new ATOM 0 HD3 LYS A 22 -1.523 -15.224 -0.626 1.00 61.22 H new ATOM 0 HE2 LYS A 22 -2.743 -17.288 -1.081 1.00 65.41 H new ATOM 0 HE3 LYS A 22 -1.112 -17.664 -0.560 1.00 65.41 H new ATOM 0 HZ1 LYS A 22 -3.039 -18.961 0.460 1.00 51.53 H new ATOM 0 HZ2 LYS A 22 -1.842 -18.374 1.512 1.00 51.53 H new ATOM 0 HZ3 LYS A 22 -3.334 -17.571 1.391 1.00 51.53 H new ATOM 385 N TYR A 23 1.914 -13.324 1.534 1.00 60.12 N ATOM 386 CA TYR A 23 3.167 -13.403 0.793 1.00 2.20 C ATOM 387 C TYR A 23 4.290 -12.670 1.513 1.00 2.40 C ATOM 388 O TYR A 23 5.466 -12.882 1.213 1.00 51.44 O ATOM 389 CB TYR A 23 2.986 -12.810 -0.606 1.00 44.54 C ATOM 390 CG TYR A 23 3.052 -13.833 -1.712 1.00 44.21 C ATOM 391 CD1 TYR A 23 2.150 -14.887 -1.767 1.00 75.51 C ATOM 392 CD2 TYR A 23 4.016 -13.741 -2.708 1.00 21.23 C ATOM 393 CE1 TYR A 23 2.205 -15.819 -2.784 1.00 44.40 C ATOM 394 CE2 TYR A 23 4.076 -14.669 -3.727 1.00 44.15 C ATOM 395 CZ TYR A 23 3.169 -15.707 -3.760 1.00 21.04 C ATOM 396 OH TYR A 23 3.222 -16.630 -4.779 1.00 35.41 O ATOM 0 H TYR A 23 1.339 -12.515 1.299 1.00 60.12 H new ATOM 0 HA TYR A 23 3.441 -14.455 0.717 1.00 2.20 H new ATOM 0 HB2 TYR A 23 2.024 -12.299 -0.653 1.00 44.54 H new ATOM 0 HB3 TYR A 23 3.756 -12.057 -0.774 1.00 44.54 H new ATOM 0 HD1 TYR A 23 1.393 -14.979 -1.002 1.00 75.51 H new ATOM 0 HD2 TYR A 23 4.729 -12.931 -2.684 1.00 21.23 H new ATOM 0 HE1 TYR A 23 1.495 -16.632 -2.814 1.00 44.40 H new ATOM 0 HE2 TYR A 23 4.830 -14.583 -4.495 1.00 44.15 H new ATOM 0 HH TYR A 23 3.959 -16.407 -5.385 1.00 35.41 H new ATOM 406 N ARG A 24 3.909 -11.829 2.471 1.00 70.41 N ATOM 407 CA ARG A 24 4.845 -10.960 3.176 1.00 63.13 C ATOM 408 C ARG A 24 5.572 -10.053 2.197 1.00 53.32 C ATOM 409 O ARG A 24 6.644 -10.389 1.688 1.00 60.13 O ATOM 410 CB ARG A 24 5.834 -11.761 4.030 1.00 51.02 C ATOM 411 CG ARG A 24 5.174 -12.490 5.186 1.00 71.50 C ATOM 412 CD ARG A 24 4.417 -11.528 6.093 1.00 20.40 C ATOM 413 NE ARG A 24 5.312 -10.648 6.852 1.00 44.00 N ATOM 414 CZ ARG A 24 5.116 -10.309 8.126 1.00 1.55 C ATOM 415 NH1 ARG A 24 4.091 -10.813 8.804 1.00 31.21 N ATOM 416 NH2 ARG A 24 5.955 -9.475 8.730 1.00 70.00 N ATOM 0 H ARG A 24 2.942 -11.731 2.780 1.00 70.41 H new ATOM 0 HA ARG A 24 4.268 -10.336 3.858 1.00 63.13 H new ATOM 0 HB2 ARG A 24 6.346 -12.486 3.397 1.00 51.02 H new ATOM 0 HB3 ARG A 24 6.595 -11.086 4.422 1.00 51.02 H new ATOM 0 HG2 ARG A 24 4.488 -13.243 4.798 1.00 71.50 H new ATOM 0 HG3 ARG A 24 5.932 -13.018 5.765 1.00 71.50 H new ATOM 0 HD2 ARG A 24 3.742 -10.921 5.490 1.00 20.40 H new ATOM 0 HD3 ARG A 24 3.799 -12.098 6.787 1.00 20.40 H new ATOM 0 HE ARG A 24 6.133 -10.273 6.377 1.00 44.00 H new ATOM 0 HH11 ARG A 24 3.449 -11.463 8.350 1.00 31.21 H new ATOM 0 HH12 ARG A 24 3.946 -10.550 9.779 1.00 31.21 H new ATOM 0 HH21 ARG A 24 6.751 -9.093 8.219 1.00 70.00 H new ATOM 0 HH22 ARG A 24 5.804 -9.217 9.705 1.00 70.00 H new ATOM 430 N ARG A 25 4.953 -8.899 1.941 1.00 3.54 N ATOM 431 CA ARG A 25 5.446 -7.920 0.987 1.00 2.33 C ATOM 432 C ARG A 25 5.372 -8.459 -0.445 1.00 65.32 C ATOM 433 O ARG A 25 5.133 -9.647 -0.670 1.00 45.01 O ATOM 434 CB ARG A 25 6.877 -7.548 1.350 1.00 13.53 C ATOM 435 CG ARG A 25 7.439 -6.362 0.609 1.00 3.43 C ATOM 436 CD ARG A 25 8.938 -6.397 0.693 1.00 72.31 C ATOM 437 NE ARG A 25 9.563 -5.234 0.070 1.00 63.35 N ATOM 438 CZ ARG A 25 10.212 -5.271 -1.097 1.00 52.41 C ATOM 439 NH1 ARG A 25 10.253 -6.393 -1.807 1.00 42.15 N ATOM 440 NH2 ARG A 25 10.806 -4.178 -1.561 1.00 2.14 N ATOM 0 H ARG A 25 4.085 -8.620 2.399 1.00 3.54 H new ATOM 0 HA ARG A 25 4.817 -7.031 1.032 1.00 2.33 H new ATOM 0 HB2 ARG A 25 6.922 -7.343 2.420 1.00 13.53 H new ATOM 0 HB3 ARG A 25 7.518 -8.410 1.164 1.00 13.53 H new ATOM 0 HG2 ARG A 25 7.120 -6.384 -0.433 1.00 3.43 H new ATOM 0 HG3 ARG A 25 7.060 -5.435 1.039 1.00 3.43 H new ATOM 0 HD2 ARG A 25 9.238 -6.449 1.740 1.00 72.31 H new ATOM 0 HD3 ARG A 25 9.304 -7.303 0.211 1.00 72.31 H new ATOM 0 HE ARG A 25 9.500 -4.339 0.555 1.00 63.35 H new ATOM 0 HH11 ARG A 25 9.787 -7.232 -1.462 1.00 42.15 H new ATOM 0 HH12 ARG A 25 10.750 -6.415 -2.697 1.00 42.15 H new ATOM 0 HH21 ARG A 25 10.767 -3.310 -1.026 1.00 2.14 H new ATOM 0 HH22 ARG A 25 11.302 -4.206 -2.452 1.00 2.14 H new ATOM 454 N PHE A 26 5.547 -7.570 -1.408 1.00 74.23 N ATOM 455 CA PHE A 26 5.627 -7.967 -2.803 1.00 60.50 C ATOM 456 C PHE A 26 7.018 -8.515 -3.085 1.00 55.13 C ATOM 457 O PHE A 26 7.996 -8.043 -2.498 1.00 5.12 O ATOM 458 CB PHE A 26 5.357 -6.770 -3.725 1.00 53.24 C ATOM 459 CG PHE A 26 4.095 -6.028 -3.401 1.00 74.34 C ATOM 460 CD1 PHE A 26 2.860 -6.539 -3.757 1.00 21.22 C ATOM 461 CD2 PHE A 26 4.148 -4.811 -2.740 1.00 4.52 C ATOM 462 CE1 PHE A 26 1.701 -5.856 -3.455 1.00 64.44 C ATOM 463 CE2 PHE A 26 2.990 -4.122 -2.438 1.00 33.53 C ATOM 464 CZ PHE A 26 1.766 -4.646 -2.797 1.00 3.12 C ATOM 0 H PHE A 26 5.637 -6.567 -1.249 1.00 74.23 H new ATOM 0 HA PHE A 26 4.874 -8.731 -2.995 1.00 60.50 H new ATOM 0 HB2 PHE A 26 6.199 -6.080 -3.665 1.00 53.24 H new ATOM 0 HB3 PHE A 26 5.306 -7.121 -4.756 1.00 53.24 H new ATOM 0 HD1 PHE A 26 2.803 -7.484 -4.277 1.00 21.22 H new ATOM 0 HD2 PHE A 26 5.105 -4.397 -2.458 1.00 4.52 H new ATOM 0 HE1 PHE A 26 0.743 -6.269 -3.734 1.00 64.44 H new ATOM 0 HE2 PHE A 26 3.043 -3.175 -1.922 1.00 33.53 H new ATOM 0 HZ PHE A 26 0.859 -4.109 -2.563 1.00 3.12 H new ATOM 557 N ASN A 33 -3.028 -5.906 -9.854 1.00 34.31 N ATOM 558 CA ASN A 33 -3.346 -4.508 -9.561 1.00 14.12 C ATOM 559 C ASN A 33 -2.500 -3.992 -8.401 1.00 3.04 C ATOM 560 O ASN A 33 -2.184 -2.806 -8.330 1.00 52.12 O ATOM 561 CB ASN A 33 -4.834 -4.324 -9.235 1.00 60.02 C ATOM 562 CG ASN A 33 -5.263 -5.025 -7.959 1.00 31.12 C ATOM 563 OD1 ASN A 33 -4.786 -6.116 -7.637 1.00 40.21 O ATOM 564 ND2 ASN A 33 -6.148 -4.389 -7.211 1.00 31.23 N ATOM 0 HA ASN A 33 -3.116 -3.931 -10.457 1.00 14.12 H new ATOM 0 HB2 ASN A 33 -5.050 -3.259 -9.146 1.00 60.02 H new ATOM 0 HB3 ASN A 33 -5.430 -4.702 -10.066 1.00 60.02 H new ATOM 0 HD21 ASN A 33 -6.461 -4.799 -6.331 1.00 31.23 H new ATOM 0 HD22 ASN A 33 -6.518 -3.488 -7.514 1.00 31.23 H new ATOM 571 N LEU A 34 -2.133 -4.891 -7.496 1.00 14.33 N ATOM 572 CA LEU A 34 -1.264 -4.541 -6.378 1.00 72.35 C ATOM 573 C LEU A 34 0.131 -4.179 -6.870 1.00 40.52 C ATOM 574 O LEU A 34 0.818 -3.353 -6.271 1.00 44.44 O ATOM 575 CB LEU A 34 -1.188 -5.694 -5.383 1.00 11.45 C ATOM 576 CG LEU A 34 -2.500 -6.005 -4.659 1.00 11.24 C ATOM 577 CD1 LEU A 34 -2.318 -7.167 -3.700 1.00 55.32 C ATOM 578 CD2 LEU A 34 -2.992 -4.777 -3.910 1.00 22.31 C ATOM 0 H LEU A 34 -2.424 -5.869 -7.514 1.00 14.33 H new ATOM 0 HA LEU A 34 -1.689 -3.671 -5.877 1.00 72.35 H new ATOM 0 HB2 LEU A 34 -0.859 -6.589 -5.911 1.00 11.45 H new ATOM 0 HB3 LEU A 34 -0.425 -5.464 -4.640 1.00 11.45 H new ATOM 0 HG LEU A 34 -3.246 -6.285 -5.403 1.00 11.24 H new ATOM 0 HD11 LEU A 34 -3.262 -7.373 -3.195 1.00 55.32 H new ATOM 0 HD12 LEU A 34 -2.003 -8.051 -4.255 1.00 55.32 H new ATOM 0 HD13 LEU A 34 -1.558 -6.913 -2.961 1.00 55.32 H new ATOM 0 HD21 LEU A 34 -3.926 -5.012 -3.400 1.00 22.31 H new ATOM 0 HD22 LEU A 34 -2.244 -4.474 -3.177 1.00 22.31 H new ATOM 0 HD23 LEU A 34 -3.159 -3.963 -4.616 1.00 22.31 H new ATOM 590 N GLY A 35 0.540 -4.796 -7.970 1.00 64.40 N ATOM 591 CA GLY A 35 1.803 -4.444 -8.585 1.00 12.04 C ATOM 592 C GLY A 35 1.758 -3.036 -9.136 1.00 30.33 C ATOM 593 O GLY A 35 2.742 -2.295 -9.066 1.00 44.12 O ATOM 0 H GLY A 35 0.020 -5.533 -8.447 1.00 64.40 H new ATOM 0 HA2 GLY A 35 2.605 -4.527 -7.852 1.00 12.04 H new ATOM 0 HA3 GLY A 35 2.030 -5.146 -9.387 1.00 12.04 H new ATOM 597 N GLY A 36 0.599 -2.670 -9.666 1.00 54.32 N ATOM 598 CA GLY A 36 0.387 -1.316 -10.131 1.00 13.01 C ATOM 599 C GLY A 36 0.286 -0.350 -8.972 1.00 2.21 C ATOM 600 O GLY A 36 0.786 0.771 -9.045 1.00 70.03 O ATOM 0 H GLY A 36 -0.202 -3.291 -9.782 1.00 54.32 H new ATOM 0 HA2 GLY A 36 1.208 -1.020 -10.784 1.00 13.01 H new ATOM 0 HA3 GLY A 36 -0.525 -1.271 -10.726 1.00 13.01 H new ATOM 604 N TRP A 37 -0.360 -0.794 -7.896 1.00 73.43 N ATOM 605 CA TRP A 37 -0.441 -0.021 -6.663 1.00 15.11 C ATOM 606 C TRP A 37 0.960 0.319 -6.171 1.00 41.15 C ATOM 607 O TRP A 37 1.257 1.474 -5.861 1.00 15.04 O ATOM 608 CB TRP A 37 -1.179 -0.811 -5.587 1.00 43.34 C ATOM 609 CG TRP A 37 -1.672 0.064 -4.485 1.00 75.23 C ATOM 610 CD1 TRP A 37 -2.833 0.771 -4.484 1.00 50.13 C ATOM 611 CD2 TRP A 37 -1.020 0.350 -3.240 1.00 4.01 C ATOM 612 NE1 TRP A 37 -2.947 1.483 -3.323 1.00 21.53 N ATOM 613 CE2 TRP A 37 -1.847 1.238 -2.537 1.00 34.34 C ATOM 614 CE3 TRP A 37 0.184 -0.059 -2.652 1.00 13.41 C ATOM 615 CZ2 TRP A 37 -1.511 1.726 -1.275 1.00 60.42 C ATOM 616 CZ3 TRP A 37 0.513 0.425 -1.401 1.00 65.34 C ATOM 617 CH2 TRP A 37 -0.330 1.308 -0.726 1.00 22.24 C ATOM 0 H TRP A 37 -0.838 -1.694 -7.856 1.00 73.43 H new ATOM 0 HA TRP A 37 -0.989 0.899 -6.866 1.00 15.11 H new ATOM 0 HB2 TRP A 37 -2.022 -1.335 -6.037 1.00 43.34 H new ATOM 0 HB3 TRP A 37 -0.514 -1.571 -5.176 1.00 43.34 H new ATOM 0 HD1 TRP A 37 -3.559 0.770 -5.284 1.00 50.13 H new ATOM 0 HE1 TRP A 37 -3.724 2.097 -3.079 1.00 21.53 H new ATOM 0 HE3 TRP A 37 0.844 -0.741 -3.168 1.00 13.41 H new ATOM 0 HZ2 TRP A 37 -2.161 2.410 -0.749 1.00 60.42 H new ATOM 0 HZ3 TRP A 37 1.438 0.115 -0.938 1.00 65.34 H new ATOM 0 HH2 TRP A 37 -0.044 1.669 0.251 1.00 22.24 H new ATOM 628 N CYS A 38 1.813 -0.700 -6.115 1.00 1.21 N ATOM 629 CA CYS A 38 3.198 -0.530 -5.704 1.00 72.14 C ATOM 630 C CYS A 38 3.914 0.464 -6.620 1.00 4.24 C ATOM 631 O CYS A 38 4.522 1.428 -6.153 1.00 1.12 O ATOM 632 CB CYS A 38 3.919 -1.884 -5.726 1.00 3.42 C ATOM 633 SG CYS A 38 5.649 -1.823 -5.207 1.00 23.45 S ATOM 0 H CYS A 38 1.563 -1.660 -6.352 1.00 1.21 H new ATOM 0 HA CYS A 38 3.214 -0.134 -4.689 1.00 72.14 H new ATOM 0 HB2 CYS A 38 3.383 -2.577 -5.077 1.00 3.42 H new ATOM 0 HB3 CYS A 38 3.870 -2.290 -6.736 1.00 3.42 H new ATOM 0 HG CYS A 38 6.161 -3.017 -5.261 1.00 23.45 H new ATOM 639 N HIS A 39 3.812 0.235 -7.928 1.00 33.34 N ATOM 640 CA HIS A 39 4.434 1.116 -8.913 1.00 71.52 C ATOM 641 C HIS A 39 3.956 2.552 -8.748 1.00 12.03 C ATOM 642 O HIS A 39 4.760 3.482 -8.735 1.00 3.05 O ATOM 643 CB HIS A 39 4.143 0.637 -10.338 1.00 31.21 C ATOM 644 CG HIS A 39 5.097 -0.399 -10.835 1.00 60.42 C ATOM 645 ND1 HIS A 39 4.701 -1.633 -11.293 1.00 53.34 N ATOM 646 CD2 HIS A 39 6.443 -0.365 -10.972 1.00 3.41 C ATOM 647 CE1 HIS A 39 5.759 -2.313 -11.691 1.00 74.22 C ATOM 648 NE2 HIS A 39 6.831 -1.567 -11.510 1.00 40.41 N ATOM 0 H HIS A 39 3.304 -0.553 -8.330 1.00 33.34 H new ATOM 0 HA HIS A 39 5.510 1.084 -8.742 1.00 71.52 H new ATOM 0 HB2 HIS A 39 3.131 0.233 -10.375 1.00 31.21 H new ATOM 0 HB3 HIS A 39 4.169 1.494 -11.011 1.00 31.21 H new ATOM 0 HD2 HIS A 39 7.092 0.456 -10.707 1.00 3.41 H new ATOM 0 HE1 HIS A 39 5.749 -3.314 -12.097 1.00 74.22 H new ATOM 0 HE2 HIS A 39 7.789 -1.838 -11.733 1.00 40.41 H new ATOM 657 N THR A 40 2.649 2.722 -8.612 1.00 72.13 N ATOM 658 CA THR A 40 2.056 4.040 -8.451 1.00 23.01 C ATOM 659 C THR A 40 2.562 4.714 -7.177 1.00 71.25 C ATOM 660 O THR A 40 2.916 5.895 -7.185 1.00 24.42 O ATOM 661 CB THR A 40 0.515 3.949 -8.414 1.00 40.23 C ATOM 662 OG1 THR A 40 0.040 3.276 -9.587 1.00 24.11 O ATOM 663 CG2 THR A 40 -0.120 5.330 -8.332 1.00 13.40 C ATOM 0 H THR A 40 1.975 1.956 -8.610 1.00 72.13 H new ATOM 0 HA THR A 40 2.353 4.642 -9.310 1.00 23.01 H new ATOM 0 HB THR A 40 0.233 3.388 -7.523 1.00 40.23 H new ATOM 0 HG1 THR A 40 0.252 2.321 -9.525 1.00 24.11 H new ATOM 0 HG21 THR A 40 -1.205 5.231 -8.308 1.00 13.40 H new ATOM 0 HG22 THR A 40 0.219 5.833 -7.426 1.00 13.40 H new ATOM 0 HG23 THR A 40 0.171 5.917 -9.203 1.00 13.40 H new ATOM 671 N GLN A 41 2.639 3.941 -6.099 1.00 12.25 N ATOM 672 CA GLN A 41 3.002 4.473 -4.791 1.00 51.44 C ATOM 673 C GLN A 41 4.431 5.004 -4.774 1.00 42.21 C ATOM 674 O GLN A 41 4.751 5.911 -4.003 1.00 42.41 O ATOM 675 CB GLN A 41 2.819 3.403 -3.719 1.00 2.01 C ATOM 676 CG GLN A 41 1.899 3.841 -2.590 1.00 31.42 C ATOM 677 CD GLN A 41 0.509 4.229 -3.070 1.00 35.31 C ATOM 678 OE1 GLN A 41 -0.140 5.097 -2.487 1.00 31.05 O ATOM 679 NE2 GLN A 41 0.038 3.583 -4.128 1.00 24.10 N ATOM 0 H GLN A 41 2.454 2.938 -6.106 1.00 12.25 H new ATOM 0 HA GLN A 41 2.339 5.311 -4.577 1.00 51.44 H new ATOM 0 HB2 GLN A 41 2.415 2.501 -4.179 1.00 2.01 H new ATOM 0 HB3 GLN A 41 3.793 3.141 -3.305 1.00 2.01 H new ATOM 0 HG2 GLN A 41 1.814 3.032 -1.864 1.00 31.42 H new ATOM 0 HG3 GLN A 41 2.348 4.688 -2.072 1.00 31.42 H new ATOM 0 HE21 GLN A 41 0.606 2.869 -4.585 1.00 24.10 H new ATOM 0 HE22 GLN A 41 -0.892 3.800 -4.485 1.00 24.10 H new ATOM 688 N ARG A 42 5.277 4.452 -5.638 1.00 34.50 N ATOM 689 CA ARG A 42 6.653 4.913 -5.766 1.00 31.52 C ATOM 690 C ARG A 42 6.681 6.395 -6.141 1.00 71.40 C ATOM 691 O ARG A 42 7.528 7.149 -5.666 1.00 51.00 O ATOM 692 CB ARG A 42 7.395 4.066 -6.810 1.00 64.03 C ATOM 693 CG ARG A 42 8.880 4.380 -6.940 1.00 63.30 C ATOM 694 CD ARG A 42 9.156 5.390 -8.045 1.00 54.21 C ATOM 695 NE ARG A 42 10.569 5.756 -8.109 1.00 53.03 N ATOM 696 CZ ARG A 42 11.358 5.503 -9.151 1.00 45.44 C ATOM 697 NH1 ARG A 42 10.885 4.854 -10.207 1.00 62.40 N ATOM 698 NH2 ARG A 42 12.626 5.888 -9.135 1.00 20.34 N ATOM 0 H ARG A 42 5.032 3.683 -6.261 1.00 34.50 H new ATOM 0 HA ARG A 42 7.160 4.797 -4.808 1.00 31.52 H new ATOM 0 HB2 ARG A 42 7.281 3.013 -6.553 1.00 64.03 H new ATOM 0 HB3 ARG A 42 6.920 4.210 -7.780 1.00 64.03 H new ATOM 0 HG2 ARG A 42 9.252 4.769 -5.992 1.00 63.30 H new ATOM 0 HG3 ARG A 42 9.428 3.460 -7.145 1.00 63.30 H new ATOM 0 HD2 ARG A 42 8.845 4.974 -9.003 1.00 54.21 H new ATOM 0 HD3 ARG A 42 8.557 6.285 -7.877 1.00 54.21 H new ATOM 0 HE ARG A 42 10.976 6.235 -7.306 1.00 53.03 H new ATOM 0 HH11 ARG A 42 9.913 4.546 -10.223 1.00 62.40 H new ATOM 0 HH12 ARG A 42 11.494 4.663 -11.003 1.00 62.40 H new ATOM 0 HH21 ARG A 42 13.000 6.379 -8.323 1.00 20.34 H new ATOM 0 HH22 ARG A 42 13.228 5.693 -9.935 1.00 20.34 H new ATOM 712 N LYS A 43 5.738 6.814 -6.976 1.00 74.23 N ATOM 713 CA LYS A 43 5.651 8.215 -7.365 1.00 64.23 C ATOM 714 C LYS A 43 4.877 9.008 -6.327 1.00 74.55 C ATOM 715 O LYS A 43 5.190 10.164 -6.067 1.00 45.00 O ATOM 716 CB LYS A 43 4.981 8.393 -8.734 1.00 72.35 C ATOM 717 CG LYS A 43 5.745 7.783 -9.899 1.00 35.05 C ATOM 718 CD LYS A 43 5.452 6.300 -10.046 1.00 42.51 C ATOM 719 CE LYS A 43 3.998 6.048 -10.416 1.00 14.14 C ATOM 720 NZ LYS A 43 3.610 6.708 -11.691 1.00 2.13 N ATOM 0 H LYS A 43 5.030 6.210 -7.393 1.00 74.23 H new ATOM 0 HA LYS A 43 6.673 8.588 -7.433 1.00 64.23 H new ATOM 0 HB2 LYS A 43 3.986 7.949 -8.697 1.00 72.35 H new ATOM 0 HB3 LYS A 43 4.848 9.458 -8.922 1.00 72.35 H new ATOM 0 HG2 LYS A 43 5.478 8.300 -10.821 1.00 35.05 H new ATOM 0 HG3 LYS A 43 6.815 7.930 -9.750 1.00 35.05 H new ATOM 0 HD2 LYS A 43 6.101 5.875 -10.811 1.00 42.51 H new ATOM 0 HD3 LYS A 43 5.684 5.789 -9.112 1.00 42.51 H new ATOM 0 HE2 LYS A 43 3.829 4.974 -10.501 1.00 14.14 H new ATOM 0 HE3 LYS A 43 3.355 6.409 -9.614 1.00 14.14 H new ATOM 0 HZ1 LYS A 43 2.702 6.321 -12.020 1.00 2.13 H new ATOM 0 HZ2 LYS A 43 3.515 7.732 -11.537 1.00 2.13 H new ATOM 0 HZ3 LYS A 43 4.341 6.533 -12.409 1.00 2.13 H new ATOM 734 N MET A 44 3.875 8.373 -5.729 1.00 54.34 N ATOM 735 CA MET A 44 2.996 9.043 -4.764 1.00 50.22 C ATOM 736 C MET A 44 3.795 9.675 -3.628 1.00 41.15 C ATOM 737 O MET A 44 3.467 10.769 -3.166 1.00 42.23 O ATOM 738 CB MET A 44 1.979 8.065 -4.159 1.00 22.12 C ATOM 739 CG MET A 44 1.100 7.318 -5.156 1.00 74.21 C ATOM 740 SD MET A 44 0.062 8.394 -6.171 1.00 54.40 S ATOM 741 CE MET A 44 1.188 8.843 -7.490 1.00 61.14 C ATOM 0 H MET A 44 3.647 7.392 -5.893 1.00 54.34 H new ATOM 0 HA MET A 44 2.469 9.822 -5.315 1.00 50.22 H new ATOM 0 HB2 MET A 44 2.520 7.332 -3.561 1.00 22.12 H new ATOM 0 HB3 MET A 44 1.333 8.618 -3.477 1.00 22.12 H new ATOM 0 HG2 MET A 44 1.736 6.722 -5.810 1.00 74.21 H new ATOM 0 HG3 MET A 44 0.461 6.622 -4.612 1.00 74.21 H new ATOM 0 HE1 MET A 44 0.619 9.074 -8.391 1.00 61.14 H new ATOM 0 HE2 MET A 44 1.767 9.717 -7.192 1.00 61.14 H new ATOM 0 HE3 MET A 44 1.864 8.011 -7.691 1.00 61.14 H new ATOM 751 N ARG A 45 4.837 8.986 -3.176 1.00 74.23 N ATOM 752 CA ARG A 45 5.657 9.485 -2.080 1.00 2.21 C ATOM 753 C ARG A 45 6.521 10.658 -2.533 1.00 61.21 C ATOM 754 O ARG A 45 6.761 11.591 -1.772 1.00 63.41 O ATOM 755 CB ARG A 45 6.529 8.365 -1.504 1.00 40.01 C ATOM 756 CG ARG A 45 7.607 7.854 -2.450 1.00 60.32 C ATOM 757 CD ARG A 45 8.454 6.778 -1.794 1.00 73.52 C ATOM 758 NE ARG A 45 8.981 7.214 -0.500 1.00 74.15 N ATOM 759 CZ ARG A 45 9.985 6.618 0.140 1.00 51.53 C ATOM 760 NH1 ARG A 45 10.639 5.615 -0.435 1.00 23.43 N ATOM 761 NH2 ARG A 45 10.346 7.044 1.345 1.00 11.41 N ATOM 0 H ARG A 45 5.132 8.084 -3.550 1.00 74.23 H new ATOM 0 HA ARG A 45 4.989 9.840 -1.295 1.00 2.21 H new ATOM 0 HB2 ARG A 45 7.005 8.725 -0.592 1.00 40.01 H new ATOM 0 HB3 ARG A 45 5.887 7.531 -1.221 1.00 40.01 H new ATOM 0 HG2 ARG A 45 7.143 7.455 -3.352 1.00 60.32 H new ATOM 0 HG3 ARG A 45 8.244 8.682 -2.760 1.00 60.32 H new ATOM 0 HD2 ARG A 45 7.856 5.877 -1.658 1.00 73.52 H new ATOM 0 HD3 ARG A 45 9.281 6.514 -2.453 1.00 73.52 H new ATOM 0 HE ARG A 45 8.551 8.027 -0.060 1.00 74.15 H new ATOM 0 HH11 ARG A 45 10.372 5.301 -1.368 1.00 23.43 H new ATOM 0 HH12 ARG A 45 11.408 5.159 0.056 1.00 23.43 H new ATOM 0 HH21 ARG A 45 9.854 7.826 1.778 1.00 11.41 H new ATOM 0 HH22 ARG A 45 11.115 6.589 1.838 1.00 11.41 H new ATOM 775 N LYS A 46 6.966 10.611 -3.780 1.00 32.44 N ATOM 776 CA LYS A 46 7.791 11.673 -4.338 1.00 73.32 C ATOM 777 C LYS A 46 6.910 12.879 -4.658 1.00 51.42 C ATOM 778 O LYS A 46 7.351 14.023 -4.593 1.00 42.11 O ATOM 779 CB LYS A 46 8.519 11.158 -5.588 1.00 65.41 C ATOM 780 CG LYS A 46 9.667 12.042 -6.064 1.00 23.30 C ATOM 781 CD LYS A 46 9.200 13.130 -7.020 1.00 3.13 C ATOM 782 CE LYS A 46 8.654 12.543 -8.312 1.00 61.04 C ATOM 783 NZ LYS A 46 8.308 13.601 -9.298 1.00 35.40 N ATOM 0 H LYS A 46 6.769 9.847 -4.426 1.00 32.44 H new ATOM 0 HA LYS A 46 8.546 11.983 -3.616 1.00 73.32 H new ATOM 0 HB2 LYS A 46 8.907 10.161 -5.381 1.00 65.41 H new ATOM 0 HB3 LYS A 46 7.796 11.057 -6.397 1.00 65.41 H new ATOM 0 HG2 LYS A 46 10.150 12.502 -5.202 1.00 23.30 H new ATOM 0 HG3 LYS A 46 10.417 11.425 -6.558 1.00 23.30 H new ATOM 0 HD2 LYS A 46 8.429 13.732 -6.539 1.00 3.13 H new ATOM 0 HD3 LYS A 46 10.031 13.798 -7.246 1.00 3.13 H new ATOM 0 HE2 LYS A 46 9.393 11.870 -8.746 1.00 61.04 H new ATOM 0 HE3 LYS A 46 7.768 11.946 -8.094 1.00 61.04 H new ATOM 0 HZ1 LYS A 46 7.939 13.160 -10.165 1.00 35.40 H new ATOM 0 HZ2 LYS A 46 7.584 14.229 -8.894 1.00 35.40 H new ATOM 0 HZ3 LYS A 46 9.158 14.155 -9.526 1.00 35.40 H new ATOM 797 N GLN A 47 5.657 12.596 -4.991 1.00 31.03 N ATOM 798 CA GLN A 47 4.650 13.626 -5.213 1.00 33.45 C ATOM 799 C GLN A 47 4.147 14.178 -3.879 1.00 13.42 C ATOM 800 O GLN A 47 3.540 15.247 -3.823 1.00 0.13 O ATOM 801 CB GLN A 47 3.485 13.041 -6.025 1.00 30.43 C ATOM 802 CG GLN A 47 3.876 12.632 -7.438 1.00 51.33 C ATOM 803 CD GLN A 47 2.710 12.099 -8.250 1.00 33.44 C ATOM 804 OE1 GLN A 47 2.878 11.204 -9.076 1.00 21.33 O ATOM 805 NE2 GLN A 47 1.531 12.666 -8.052 1.00 42.34 N ATOM 0 H GLN A 47 5.310 11.645 -5.115 1.00 31.03 H new ATOM 0 HA GLN A 47 5.098 14.447 -5.773 1.00 33.45 H new ATOM 0 HB2 GLN A 47 3.087 12.172 -5.501 1.00 30.43 H new ATOM 0 HB3 GLN A 47 2.683 13.777 -6.077 1.00 30.43 H new ATOM 0 HG2 GLN A 47 4.306 13.492 -7.952 1.00 51.33 H new ATOM 0 HG3 GLN A 47 4.653 11.870 -7.387 1.00 51.33 H new ATOM 0 HE21 GLN A 47 1.431 13.406 -7.357 1.00 42.34 H new ATOM 0 HE22 GLN A 47 0.722 12.363 -8.594 1.00 42.34 H new ATOM 814 N GLY A 48 4.408 13.436 -2.806 1.00 63.21 N ATOM 815 CA GLY A 48 4.013 13.868 -1.478 1.00 74.25 C ATOM 816 C GLY A 48 2.525 13.730 -1.239 1.00 41.11 C ATOM 817 O GLY A 48 1.960 14.420 -0.395 1.00 22.53 O ATOM 0 H GLY A 48 4.889 12.537 -2.835 1.00 63.21 H new ATOM 0 HA2 GLY A 48 4.552 13.282 -0.734 1.00 74.25 H new ATOM 0 HA3 GLY A 48 4.305 14.909 -1.337 1.00 74.25 H new ATOM 821 N LYS A 49 1.891 12.832 -1.976 1.00 54.02 N ATOM 822 CA LYS A 49 0.449 12.655 -1.878 1.00 41.04 C ATOM 823 C LYS A 49 0.095 11.341 -1.202 1.00 25.11 C ATOM 824 O LYS A 49 -1.080 11.039 -0.994 1.00 34.42 O ATOM 825 CB LYS A 49 -0.192 12.718 -3.261 1.00 31.24 C ATOM 826 CG LYS A 49 0.425 11.763 -4.264 1.00 21.44 C ATOM 827 CD LYS A 49 -0.338 11.782 -5.574 1.00 13.12 C ATOM 828 CE LYS A 49 -1.735 11.210 -5.412 1.00 51.31 C ATOM 829 NZ LYS A 49 -2.541 11.363 -6.651 1.00 3.11 N ATOM 0 H LYS A 49 2.349 12.216 -2.647 1.00 54.02 H new ATOM 0 HA LYS A 49 0.059 13.468 -1.266 1.00 41.04 H new ATOM 0 HB2 LYS A 49 -1.255 12.497 -3.169 1.00 31.24 H new ATOM 0 HB3 LYS A 49 -0.110 13.735 -3.644 1.00 31.24 H new ATOM 0 HG2 LYS A 49 1.465 12.038 -4.441 1.00 21.44 H new ATOM 0 HG3 LYS A 49 0.427 10.753 -3.855 1.00 21.44 H new ATOM 0 HD2 LYS A 49 -0.403 12.805 -5.944 1.00 13.12 H new ATOM 0 HD3 LYS A 49 0.207 11.207 -6.322 1.00 13.12 H new ATOM 0 HE2 LYS A 49 -1.667 10.154 -5.151 1.00 51.31 H new ATOM 0 HE3 LYS A 49 -2.239 11.711 -4.586 1.00 51.31 H new ATOM 0 HZ1 LYS A 49 -3.488 10.961 -6.501 1.00 3.11 H new ATOM 0 HZ2 LYS A 49 -2.627 12.372 -6.887 1.00 3.11 H new ATOM 0 HZ3 LYS A 49 -2.073 10.863 -7.434 1.00 3.11 H new ATOM 843 N LEU A 50 1.109 10.558 -0.876 1.00 62.14 N ATOM 844 CA LEU A 50 0.890 9.305 -0.160 1.00 54.24 C ATOM 845 C LEU A 50 0.326 9.599 1.229 1.00 22.12 C ATOM 846 O LEU A 50 0.769 10.536 1.895 1.00 61.33 O ATOM 847 CB LEU A 50 2.217 8.539 -0.037 1.00 62.23 C ATOM 848 CG LEU A 50 2.210 7.094 -0.550 1.00 1.42 C ATOM 849 CD1 LEU A 50 3.629 6.600 -0.752 1.00 51.12 C ATOM 850 CD2 LEU A 50 1.490 6.171 0.418 1.00 61.10 C ATOM 0 H LEU A 50 2.085 10.762 -1.092 1.00 62.14 H new ATOM 0 HA LEU A 50 0.177 8.693 -0.712 1.00 54.24 H new ATOM 0 HB2 LEU A 50 2.984 9.092 -0.579 1.00 62.23 H new ATOM 0 HB3 LEU A 50 2.512 8.529 1.012 1.00 62.23 H new ATOM 0 HG LEU A 50 1.680 7.084 -1.502 1.00 1.42 H new ATOM 0 HD11 LEU A 50 3.608 5.573 -1.116 1.00 51.12 H new ATOM 0 HD12 LEU A 50 4.134 7.233 -1.481 1.00 51.12 H new ATOM 0 HD13 LEU A 50 4.166 6.638 0.196 1.00 51.12 H new ATOM 0 HD21 LEU A 50 1.501 5.154 0.027 1.00 61.10 H new ATOM 0 HD22 LEU A 50 1.993 6.194 1.385 1.00 61.10 H new ATOM 0 HD23 LEU A 50 0.458 6.502 0.538 1.00 61.10 H new ATOM 862 N PRO A 51 -0.651 8.803 1.686 1.00 74.25 N ATOM 863 CA PRO A 51 -1.211 8.935 3.021 1.00 71.30 C ATOM 864 C PRO A 51 -0.308 8.316 4.074 1.00 23.41 C ATOM 865 O PRO A 51 0.042 7.136 3.998 1.00 71.25 O ATOM 866 CB PRO A 51 -2.545 8.172 2.948 1.00 23.14 C ATOM 867 CG PRO A 51 -2.713 7.771 1.518 1.00 51.34 C ATOM 868 CD PRO A 51 -1.337 7.760 0.925 1.00 70.42 C ATOM 0 HA PRO A 51 -1.329 9.980 3.307 1.00 71.30 H new ATOM 0 HB2 PRO A 51 -2.531 7.298 3.599 1.00 23.14 H new ATOM 0 HB3 PRO A 51 -3.373 8.801 3.277 1.00 23.14 H new ATOM 0 HG2 PRO A 51 -3.178 6.788 1.441 1.00 51.34 H new ATOM 0 HG3 PRO A 51 -3.359 8.472 0.990 1.00 51.34 H new ATOM 0 HD2 PRO A 51 -0.854 6.790 1.041 1.00 70.42 H new ATOM 0 HD3 PRO A 51 -1.354 7.982 -0.142 1.00 70.42 H new ATOM 876 N ASN A 52 0.058 9.119 5.055 1.00 41.01 N ATOM 877 CA ASN A 52 0.846 8.646 6.189 1.00 22.21 C ATOM 878 C ASN A 52 0.080 7.570 6.935 1.00 22.02 C ATOM 879 O ASN A 52 0.669 6.653 7.510 1.00 22.15 O ATOM 880 CB ASN A 52 1.187 9.796 7.138 1.00 13.15 C ATOM 881 CG ASN A 52 2.227 10.733 6.560 1.00 24.32 C ATOM 882 OD1 ASN A 52 1.900 11.679 5.848 1.00 21.51 O ATOM 883 ND2 ASN A 52 3.490 10.482 6.869 1.00 4.23 N ATOM 0 H ASN A 52 -0.178 10.111 5.094 1.00 41.01 H new ATOM 0 HA ASN A 52 1.779 8.230 5.808 1.00 22.21 H new ATOM 0 HB2 ASN A 52 0.281 10.358 7.363 1.00 13.15 H new ATOM 0 HB3 ASN A 52 1.553 9.389 8.081 1.00 13.15 H new ATOM 0 HD21 ASN A 52 4.232 11.085 6.512 1.00 4.23 H new ATOM 0 HD22 ASN A 52 3.721 9.686 7.464 1.00 4.23 H new ATOM 890 N ASP A 53 -1.243 7.689 6.911 1.00 62.21 N ATOM 891 CA ASP A 53 -2.120 6.676 7.479 1.00 43.40 C ATOM 892 C ASP A 53 -1.848 5.335 6.818 1.00 62.05 C ATOM 893 O ASP A 53 -1.566 4.346 7.486 1.00 21.22 O ATOM 894 CB ASP A 53 -3.589 7.049 7.257 1.00 65.23 C ATOM 895 CG ASP A 53 -3.954 8.408 7.815 1.00 53.33 C ATOM 896 OD1 ASP A 53 -3.519 9.424 7.239 1.00 41.01 O ATOM 897 OD2 ASP A 53 -4.694 8.467 8.820 1.00 52.32 O ATOM 0 H ASP A 53 -1.733 8.484 6.501 1.00 62.21 H new ATOM 0 HA ASP A 53 -1.924 6.613 8.549 1.00 43.40 H new ATOM 0 HB2 ASP A 53 -3.803 7.034 6.188 1.00 65.23 H new ATOM 0 HB3 ASP A 53 -4.222 6.292 7.720 1.00 65.23 H new ATOM 902 N ARG A 54 -1.882 5.328 5.490 1.00 53.41 N ATOM 903 CA ARG A 54 -1.665 4.112 4.717 1.00 40.44 C ATOM 904 C ARG A 54 -0.223 3.644 4.870 1.00 73.23 C ATOM 905 O ARG A 54 0.055 2.449 4.835 1.00 44.53 O ATOM 906 CB ARG A 54 -1.986 4.358 3.239 1.00 1.31 C ATOM 907 CG ARG A 54 -2.736 3.216 2.564 1.00 53.21 C ATOM 908 CD ARG A 54 -1.902 1.946 2.449 1.00 74.41 C ATOM 909 NE ARG A 54 -2.676 0.842 1.878 1.00 74.42 N ATOM 910 CZ ARG A 54 -2.549 -0.432 2.249 1.00 74.42 C ATOM 911 NH1 ARG A 54 -1.708 -0.759 3.222 1.00 14.44 N ATOM 912 NH2 ARG A 54 -3.270 -1.375 1.648 1.00 34.41 N ATOM 0 H ARG A 54 -2.059 6.158 4.924 1.00 53.41 H new ATOM 0 HA ARG A 54 -2.329 3.335 5.094 1.00 40.44 H new ATOM 0 HB2 ARG A 54 -2.580 5.268 3.154 1.00 1.31 H new ATOM 0 HB3 ARG A 54 -1.055 4.534 2.701 1.00 1.31 H new ATOM 0 HG2 ARG A 54 -3.643 2.999 3.129 1.00 53.21 H new ATOM 0 HG3 ARG A 54 -3.048 3.531 1.568 1.00 53.21 H new ATOM 0 HD2 ARG A 54 -1.029 2.139 1.826 1.00 74.41 H new ATOM 0 HD3 ARG A 54 -1.534 1.661 3.435 1.00 74.41 H new ATOM 0 HE ARG A 54 -3.356 1.062 1.150 1.00 74.42 H new ATOM 0 HH11 ARG A 54 -1.159 -0.035 3.686 1.00 14.44 H new ATOM 0 HH12 ARG A 54 -1.611 -1.734 3.506 1.00 14.44 H new ATOM 0 HH21 ARG A 54 -3.920 -1.123 0.903 1.00 34.41 H new ATOM 0 HH22 ARG A 54 -3.173 -2.350 1.932 1.00 34.41 H new ATOM 926 N ARG A 55 0.685 4.599 5.039 1.00 31.54 N ATOM 927 CA ARG A 55 2.091 4.295 5.268 1.00 41.04 C ATOM 928 C ARG A 55 2.229 3.481 6.554 1.00 60.40 C ATOM 929 O ARG A 55 2.950 2.486 6.600 1.00 20.45 O ATOM 930 CB ARG A 55 2.898 5.603 5.351 1.00 62.21 C ATOM 931 CG ARG A 55 4.401 5.453 5.135 1.00 44.42 C ATOM 932 CD ARG A 55 5.116 4.895 6.357 1.00 72.12 C ATOM 933 NE ARG A 55 6.567 4.843 6.160 1.00 41.41 N ATOM 934 CZ ARG A 55 7.408 4.183 6.956 1.00 72.42 C ATOM 935 NH1 ARG A 55 6.944 3.503 7.999 1.00 12.04 N ATOM 936 NH2 ARG A 55 8.714 4.200 6.705 1.00 62.20 N ATOM 0 H ARG A 55 0.469 5.596 5.021 1.00 31.54 H new ATOM 0 HA ARG A 55 2.484 3.705 4.440 1.00 41.04 H new ATOM 0 HB2 ARG A 55 2.508 6.300 4.609 1.00 62.21 H new ATOM 0 HB3 ARG A 55 2.731 6.053 6.330 1.00 62.21 H new ATOM 0 HG2 ARG A 55 4.578 4.796 4.284 1.00 44.42 H new ATOM 0 HG3 ARG A 55 4.826 6.424 4.882 1.00 44.42 H new ATOM 0 HD2 ARG A 55 4.889 5.513 7.225 1.00 72.12 H new ATOM 0 HD3 ARG A 55 4.742 3.894 6.572 1.00 72.12 H new ATOM 0 HE ARG A 55 6.959 5.344 5.363 1.00 41.41 H new ATOM 0 HH11 ARG A 55 5.943 3.485 8.192 1.00 12.04 H new ATOM 0 HH12 ARG A 55 7.589 2.999 8.607 1.00 12.04 H new ATOM 0 HH21 ARG A 55 9.072 4.718 5.903 1.00 62.20 H new ATOM 0 HH22 ARG A 55 9.357 3.695 7.315 1.00 62.20 H new ATOM 950 N LEU A 56 1.511 3.900 7.587 1.00 3.31 N ATOM 951 CA LEU A 56 1.525 3.197 8.860 1.00 13.33 C ATOM 952 C LEU A 56 0.760 1.879 8.752 1.00 73.52 C ATOM 953 O LEU A 56 1.199 0.856 9.272 1.00 65.05 O ATOM 954 CB LEU A 56 0.921 4.077 9.960 1.00 35.14 C ATOM 955 CG LEU A 56 0.792 3.413 11.334 1.00 52.12 C ATOM 956 CD1 LEU A 56 2.161 3.028 11.878 1.00 51.24 C ATOM 957 CD2 LEU A 56 0.074 4.339 12.307 1.00 23.43 C ATOM 0 H LEU A 56 0.911 4.725 7.567 1.00 3.31 H new ATOM 0 HA LEU A 56 2.560 2.974 9.121 1.00 13.33 H new ATOM 0 HB2 LEU A 56 1.534 4.972 10.064 1.00 35.14 H new ATOM 0 HB3 LEU A 56 -0.068 4.404 9.639 1.00 35.14 H new ATOM 0 HG LEU A 56 0.202 2.504 11.220 1.00 52.12 H new ATOM 0 HD11 LEU A 56 2.045 2.558 12.855 1.00 51.24 H new ATOM 0 HD12 LEU A 56 2.641 2.329 11.193 1.00 51.24 H new ATOM 0 HD13 LEU A 56 2.778 3.921 11.976 1.00 51.24 H new ATOM 0 HD21 LEU A 56 -0.009 3.852 13.279 1.00 23.43 H new ATOM 0 HD22 LEU A 56 0.639 5.265 12.413 1.00 23.43 H new ATOM 0 HD23 LEU A 56 -0.923 4.564 11.927 1.00 23.43 H new ATOM 969 N LEU A 57 -0.384 1.911 8.070 1.00 14.14 N ATOM 970 CA LEU A 57 -1.183 0.706 7.852 1.00 73.41 C ATOM 971 C LEU A 57 -0.361 -0.355 7.132 1.00 71.51 C ATOM 972 O LEU A 57 -0.397 -1.531 7.490 1.00 44.12 O ATOM 973 CB LEU A 57 -2.434 1.019 7.022 1.00 64.23 C ATOM 974 CG LEU A 57 -3.366 2.085 7.599 1.00 33.33 C ATOM 975 CD1 LEU A 57 -4.568 2.283 6.692 1.00 62.33 C ATOM 976 CD2 LEU A 57 -3.814 1.707 8.999 1.00 73.44 C ATOM 0 H LEU A 57 -0.778 2.757 7.659 1.00 14.14 H new ATOM 0 HA LEU A 57 -1.488 0.331 8.829 1.00 73.41 H new ATOM 0 HB2 LEU A 57 -2.118 1.339 6.029 1.00 64.23 H new ATOM 0 HB3 LEU A 57 -3.002 0.098 6.894 1.00 64.23 H new ATOM 0 HG LEU A 57 -2.817 3.025 7.659 1.00 33.33 H new ATOM 0 HD11 LEU A 57 -5.222 3.045 7.116 1.00 62.33 H new ATOM 0 HD12 LEU A 57 -4.231 2.602 5.706 1.00 62.33 H new ATOM 0 HD13 LEU A 57 -5.115 1.344 6.602 1.00 62.33 H new ATOM 0 HD21 LEU A 57 -4.476 2.479 9.390 1.00 73.44 H new ATOM 0 HD22 LEU A 57 -4.345 0.756 8.967 1.00 73.44 H new ATOM 0 HD23 LEU A 57 -2.943 1.614 9.647 1.00 73.44 H new ATOM 988 N LEU A 58 0.383 0.081 6.121 1.00 40.52 N ATOM 989 CA LEU A 58 1.203 -0.812 5.314 1.00 1.00 C ATOM 990 C LEU A 58 2.309 -1.431 6.163 1.00 24.21 C ATOM 991 O LEU A 58 2.553 -2.636 6.103 1.00 20.42 O ATOM 992 CB LEU A 58 1.795 -0.036 4.128 1.00 50.33 C ATOM 993 CG LEU A 58 2.422 -0.883 3.019 1.00 41.51 C ATOM 994 CD1 LEU A 58 1.398 -1.842 2.436 1.00 11.23 C ATOM 995 CD2 LEU A 58 2.987 0.012 1.927 1.00 53.24 C ATOM 0 H LEU A 58 0.434 1.060 5.840 1.00 40.52 H new ATOM 0 HA LEU A 58 0.582 -1.621 4.930 1.00 1.00 H new ATOM 0 HB2 LEU A 58 1.006 0.575 3.689 1.00 50.33 H new ATOM 0 HB3 LEU A 58 2.554 0.648 4.509 1.00 50.33 H new ATOM 0 HG LEU A 58 3.236 -1.467 3.450 1.00 41.51 H new ATOM 0 HD11 LEU A 58 1.863 -2.436 1.649 1.00 11.23 H new ATOM 0 HD12 LEU A 58 1.031 -2.503 3.221 1.00 11.23 H new ATOM 0 HD13 LEU A 58 0.565 -1.276 2.020 1.00 11.23 H new ATOM 0 HD21 LEU A 58 3.430 -0.604 1.145 1.00 53.24 H new ATOM 0 HD22 LEU A 58 2.186 0.618 1.502 1.00 53.24 H new ATOM 0 HD23 LEU A 58 3.750 0.665 2.350 1.00 53.24 H new ATOM 1007 N ASP A 59 2.955 -0.606 6.971 1.00 72.50 N ATOM 1008 CA ASP A 59 4.006 -1.080 7.869 1.00 23.43 C ATOM 1009 C ASP A 59 3.430 -2.064 8.888 1.00 20.41 C ATOM 1010 O ASP A 59 4.056 -3.073 9.221 1.00 43.44 O ATOM 1011 CB ASP A 59 4.651 0.107 8.593 1.00 22.11 C ATOM 1012 CG ASP A 59 5.894 -0.272 9.378 1.00 1.23 C ATOM 1013 OD1 ASP A 59 5.764 -0.736 10.530 1.00 3.11 O ATOM 1014 OD2 ASP A 59 7.013 -0.079 8.854 1.00 71.44 O ATOM 0 H ASP A 59 2.773 0.396 7.027 1.00 72.50 H new ATOM 0 HA ASP A 59 4.766 -1.592 7.279 1.00 23.43 H new ATOM 0 HB2 ASP A 59 4.911 0.872 7.862 1.00 22.11 H new ATOM 0 HB3 ASP A 59 3.922 0.549 9.272 1.00 22.11 H new ATOM 1019 N LYS A 60 2.215 -1.778 9.350 1.00 75.32 N ATOM 1020 CA LYS A 60 1.566 -2.569 10.384 1.00 0.24 C ATOM 1021 C LYS A 60 1.139 -3.947 9.869 1.00 73.11 C ATOM 1022 O LYS A 60 1.223 -4.935 10.601 1.00 64.42 O ATOM 1023 CB LYS A 60 0.366 -1.791 10.940 1.00 41.21 C ATOM 1024 CG LYS A 60 -0.531 -2.600 11.863 1.00 21.41 C ATOM 1025 CD LYS A 60 -1.749 -3.120 11.123 1.00 60.03 C ATOM 1026 CE LYS A 60 -2.714 -1.995 10.782 1.00 62.21 C ATOM 1027 NZ LYS A 60 -3.302 -1.384 12.004 1.00 51.10 N ATOM 0 H LYS A 60 1.656 -0.992 9.017 1.00 75.32 H new ATOM 0 HA LYS A 60 2.285 -2.746 11.184 1.00 0.24 H new ATOM 0 HB2 LYS A 60 0.733 -0.919 11.482 1.00 41.21 H new ATOM 0 HB3 LYS A 60 -0.230 -1.421 10.106 1.00 41.21 H new ATOM 0 HG2 LYS A 60 0.030 -3.437 12.279 1.00 21.41 H new ATOM 0 HG3 LYS A 60 -0.848 -1.980 12.702 1.00 21.41 H new ATOM 0 HD2 LYS A 60 -1.434 -3.621 10.208 1.00 60.03 H new ATOM 0 HD3 LYS A 60 -2.258 -3.865 11.735 1.00 60.03 H new ATOM 0 HE2 LYS A 60 -2.192 -1.230 10.208 1.00 62.21 H new ATOM 0 HE3 LYS A 60 -3.512 -2.380 10.148 1.00 62.21 H new ATOM 0 HZ1 LYS A 60 -4.148 -0.837 11.746 1.00 51.10 H new ATOM 0 HZ2 LYS A 60 -3.566 -2.134 12.674 1.00 51.10 H new ATOM 0 HZ3 LYS A 60 -2.604 -0.754 12.447 1.00 51.10 H new ATOM 1041 N ILE A 61 0.694 -4.019 8.615 1.00 5.05 N ATOM 1042 CA ILE A 61 0.229 -5.288 8.051 1.00 12.05 C ATOM 1043 C ILE A 61 1.396 -6.226 7.725 1.00 32.21 C ATOM 1044 O ILE A 61 1.190 -7.369 7.318 1.00 54.53 O ATOM 1045 CB ILE A 61 -0.663 -5.098 6.796 1.00 11.52 C ATOM 1046 CG1 ILE A 61 -0.023 -4.126 5.803 1.00 33.54 C ATOM 1047 CG2 ILE A 61 -2.058 -4.630 7.189 1.00 1.42 C ATOM 1048 CD1 ILE A 61 -0.846 -3.888 4.551 1.00 13.00 C ATOM 0 H ILE A 61 0.645 -3.225 7.976 1.00 5.05 H new ATOM 0 HA ILE A 61 -0.385 -5.747 8.826 1.00 12.05 H new ATOM 0 HB ILE A 61 -0.754 -6.066 6.303 1.00 11.52 H new ATOM 0 HG12 ILE A 61 0.144 -3.171 6.302 1.00 33.54 H new ATOM 0 HG13 ILE A 61 0.955 -4.510 5.514 1.00 33.54 H new ATOM 0 HG21 ILE A 61 -2.665 -4.504 6.293 1.00 1.42 H new ATOM 0 HG22 ILE A 61 -2.521 -5.372 7.839 1.00 1.42 H new ATOM 0 HG23 ILE A 61 -1.987 -3.679 7.717 1.00 1.42 H new ATOM 0 HD11 ILE A 61 -0.323 -3.188 3.899 1.00 13.00 H new ATOM 0 HD12 ILE A 61 -0.992 -4.832 4.026 1.00 13.00 H new ATOM 0 HD13 ILE A 61 -1.815 -3.473 4.826 1.00 13.00 H new ATOM 1060 N GLY A 62 2.620 -5.746 7.919 1.00 43.52 N ATOM 1061 CA GLY A 62 3.778 -6.608 7.765 1.00 14.41 C ATOM 1062 C GLY A 62 4.599 -6.301 6.531 1.00 33.44 C ATOM 1063 O GLY A 62 5.371 -7.142 6.069 1.00 31.30 O ATOM 0 H GLY A 62 2.830 -4.782 8.178 1.00 43.52 H new ATOM 0 HA2 GLY A 62 4.412 -6.513 8.647 1.00 14.41 H new ATOM 0 HA3 GLY A 62 3.446 -7.645 7.722 1.00 14.41 H new ATOM 1067 N PHE A 63 4.441 -5.103 5.996 1.00 31.55 N ATOM 1068 CA PHE A 63 5.186 -4.703 4.813 1.00 73.21 C ATOM 1069 C PHE A 63 6.524 -4.106 5.203 1.00 25.04 C ATOM 1070 O PHE A 63 6.592 -3.111 5.919 1.00 65.41 O ATOM 1071 CB PHE A 63 4.379 -3.699 3.987 1.00 53.31 C ATOM 1072 CG PHE A 63 5.001 -3.344 2.665 1.00 12.25 C ATOM 1073 CD1 PHE A 63 5.911 -2.302 2.566 1.00 31.23 C ATOM 1074 CD2 PHE A 63 4.662 -4.043 1.522 1.00 22.31 C ATOM 1075 CE1 PHE A 63 6.474 -1.972 1.348 1.00 41.52 C ATOM 1076 CE2 PHE A 63 5.219 -3.716 0.303 1.00 14.51 C ATOM 1077 CZ PHE A 63 6.125 -2.678 0.214 1.00 52.14 C ATOM 0 H PHE A 63 3.806 -4.392 6.359 1.00 31.55 H new ATOM 0 HA PHE A 63 5.366 -5.590 4.205 1.00 73.21 H new ATOM 0 HB2 PHE A 63 3.385 -4.109 3.809 1.00 53.31 H new ATOM 0 HB3 PHE A 63 4.249 -2.788 4.570 1.00 53.31 H new ATOM 0 HD1 PHE A 63 6.182 -1.743 3.449 1.00 31.23 H new ATOM 0 HD2 PHE A 63 3.953 -4.855 1.584 1.00 22.31 H new ATOM 0 HE1 PHE A 63 7.186 -1.163 1.283 1.00 41.52 H new ATOM 0 HE2 PHE A 63 4.946 -4.272 -0.582 1.00 14.51 H new ATOM 0 HZ PHE A 63 6.560 -2.419 -0.740 1.00 52.14 H new ATOM 1087 N VAL A 64 7.586 -4.736 4.733 1.00 11.23 N ATOM 1088 CA VAL A 64 8.922 -4.253 4.982 1.00 42.21 C ATOM 1089 C VAL A 64 9.385 -3.353 3.831 1.00 10.41 C ATOM 1090 O VAL A 64 9.283 -3.713 2.652 1.00 11.12 O ATOM 1091 CB VAL A 64 9.896 -5.432 5.209 1.00 15.43 C ATOM 1092 CG1 VAL A 64 10.042 -6.294 3.963 1.00 2.11 C ATOM 1093 CG2 VAL A 64 11.248 -4.932 5.686 1.00 2.42 C ATOM 0 H VAL A 64 7.543 -5.588 4.174 1.00 11.23 H new ATOM 0 HA VAL A 64 8.915 -3.655 5.893 1.00 42.21 H new ATOM 0 HB VAL A 64 9.469 -6.062 5.989 1.00 15.43 H new ATOM 0 HG11 VAL A 64 10.735 -7.111 4.165 1.00 2.11 H new ATOM 0 HG12 VAL A 64 9.070 -6.702 3.687 1.00 2.11 H new ATOM 0 HG13 VAL A 64 10.426 -5.687 3.143 1.00 2.11 H new ATOM 0 HG21 VAL A 64 11.916 -5.780 5.839 1.00 2.42 H new ATOM 0 HG22 VAL A 64 11.674 -4.265 4.937 1.00 2.42 H new ATOM 0 HG23 VAL A 64 11.126 -4.392 6.625 1.00 2.42 H new