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 11 LYS NZ :NH3+ -119:sc= 0.0788 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= -0.288 X(o=-0.21,f=-0.63) USER MOD Single : A 10 MET CE :methyl -108:sc= -2.03! (180deg=-4.94!) USER MOD Single : A 12 ASN : amide:sc= -0.598 K(o=-0.6,f=-3.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= 1.06 (180deg=-0.41!) USER MOD Single : A 18 SER OG : rot 80:sc= 0.958 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -68:sc= 0.966 USER MOD Single : A 39 HIS : no HE2:sc= 1.14 K(o=1.1,f=-4.5!) USER MOD Single : A 40 THR OG1 : rot 74:sc= 1.24 USER MOD Single : A 41 GLN : amide:sc= -0.668 X(o=-0.67,f=-0.71) USER MOD Single : A 43 LYS NZ :NH3+ 172:sc= -0.0154 (180deg=-0.111) USER MOD Single : A 44 MET CE :methyl 162:sc= -0.946 (180deg=-1.75) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.0132 X(o=-0.013,f=-0.42) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 60 LYS NZ :NH3+ 162:sc= -0.049 (180deg=-0.308) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.306 1.378 -3.146 1.00 53.22 N ATOM 124 CA TRP A 9 -9.513 1.326 -1.929 1.00 21.14 C ATOM 125 C TRP A 9 -9.971 0.175 -1.036 1.00 25.41 C ATOM 126 O TRP A 9 -9.149 -0.584 -0.532 1.00 72.51 O ATOM 127 CB TRP A 9 -9.596 2.656 -1.178 1.00 54.43 C ATOM 128 CG TRP A 9 -8.783 2.693 0.086 1.00 44.52 C ATOM 129 CD1 TRP A 9 -9.177 3.182 1.297 1.00 20.40 C ATOM 130 CD2 TRP A 9 -7.445 2.210 0.264 1.00 24.44 C ATOM 131 NE1 TRP A 9 -8.165 3.041 2.213 1.00 31.25 N ATOM 132 CE2 TRP A 9 -7.091 2.448 1.603 1.00 64.24 C ATOM 133 CE3 TRP A 9 -6.508 1.605 -0.582 1.00 63.15 C ATOM 134 CZ2 TRP A 9 -5.845 2.097 2.117 1.00 71.35 C ATOM 135 CZ3 TRP A 9 -5.274 1.256 -0.070 1.00 32.13 C ATOM 136 CH2 TRP A 9 -4.951 1.505 1.267 1.00 5.35 C ATOM 0 HA TRP A 9 -8.473 1.151 -2.205 1.00 21.14 H new ATOM 0 HB2 TRP A 9 -9.261 3.456 -1.838 1.00 54.43 H new ATOM 0 HB3 TRP A 9 -10.639 2.860 -0.934 1.00 54.43 H new ATOM 0 HD1 TRP A 9 -10.144 3.616 1.504 1.00 20.40 H new ATOM 0 HE1 TRP A 9 -8.206 3.331 3.190 1.00 31.25 H new ATOM 0 HE3 TRP A 9 -6.746 1.414 -1.618 1.00 63.15 H new ATOM 0 HZ2 TRP A 9 -5.593 2.285 3.150 1.00 71.35 H new ATOM 0 HZ3 TRP A 9 -4.547 0.783 -0.713 1.00 32.13 H new ATOM 0 HH2 TRP A 9 -3.976 1.224 1.637 1.00 5.35 H new ATOM 147 N MET A 10 -11.279 0.039 -0.866 1.00 60.03 N ATOM 148 CA MET A 10 -11.836 -1.049 -0.061 1.00 74.42 C ATOM 149 C MET A 10 -11.449 -2.408 -0.640 1.00 23.44 C ATOM 150 O MET A 10 -11.133 -3.346 0.095 1.00 63.24 O ATOM 151 CB MET A 10 -13.360 -0.935 0.026 1.00 10.32 C ATOM 152 CG MET A 10 -13.865 0.297 0.769 1.00 74.35 C ATOM 153 SD MET A 10 -13.489 0.283 2.539 1.00 43.13 S ATOM 154 CE MET A 10 -11.774 0.803 2.558 1.00 23.33 C ATOM 0 H MET A 10 -11.975 0.664 -1.272 1.00 60.03 H new ATOM 0 HA MET A 10 -11.420 -0.966 0.943 1.00 74.42 H new ATOM 0 HB2 MET A 10 -13.768 -0.926 -0.985 1.00 10.32 H new ATOM 0 HB3 MET A 10 -13.750 -1.825 0.519 1.00 10.32 H new ATOM 0 HG2 MET A 10 -13.425 1.187 0.320 1.00 74.35 H new ATOM 0 HG3 MET A 10 -14.944 0.374 0.636 1.00 74.35 H new ATOM 0 HE1 MET A 10 -11.139 -0.046 2.811 1.00 23.33 H new ATOM 0 HE2 MET A 10 -11.498 1.182 1.574 1.00 23.33 H new ATOM 0 HE3 MET A 10 -11.641 1.590 3.301 1.00 23.33 H new ATOM 164 N LYS A 11 -11.473 -2.505 -1.961 1.00 15.54 N ATOM 165 CA LYS A 11 -11.103 -3.729 -2.652 1.00 1.30 C ATOM 166 C LYS A 11 -9.604 -3.989 -2.522 1.00 62.22 C ATOM 167 O LYS A 11 -9.183 -5.046 -2.046 1.00 40.03 O ATOM 168 CB LYS A 11 -11.491 -3.621 -4.129 1.00 73.02 C ATOM 169 CG LYS A 11 -11.118 -4.832 -4.967 1.00 33.12 C ATOM 170 CD LYS A 11 -11.388 -4.585 -6.447 1.00 14.13 C ATOM 171 CE LYS A 11 -10.540 -3.438 -6.983 1.00 21.53 C ATOM 172 NZ LYS A 11 -10.813 -3.158 -8.417 1.00 43.04 N ATOM 0 H LYS A 11 -11.748 -1.742 -2.580 1.00 15.54 H new ATOM 0 HA LYS A 11 -11.636 -4.564 -2.197 1.00 1.30 H new ATOM 0 HB2 LYS A 11 -12.567 -3.464 -4.199 1.00 73.02 H new ATOM 0 HB3 LYS A 11 -11.012 -2.739 -4.554 1.00 73.02 H new ATOM 0 HG2 LYS A 11 -10.064 -5.067 -4.822 1.00 33.12 H new ATOM 0 HG3 LYS A 11 -11.687 -5.699 -4.631 1.00 33.12 H new ATOM 0 HD2 LYS A 11 -11.176 -5.492 -7.013 1.00 14.13 H new ATOM 0 HD3 LYS A 11 -12.444 -4.358 -6.593 1.00 14.13 H new ATOM 0 HE2 LYS A 11 -10.734 -2.540 -6.396 1.00 21.53 H new ATOM 0 HE3 LYS A 11 -9.485 -3.679 -6.857 1.00 21.53 H new ATOM 0 HZ1 LYS A 11 -9.944 -3.300 -8.970 1.00 43.04 H new ATOM 0 HZ2 LYS A 11 -11.552 -3.803 -8.762 1.00 43.04 H new ATOM 0 HZ3 LYS A 11 -11.134 -2.175 -8.524 1.00 43.04 H new ATOM 186 N ASN A 12 -8.812 -3.003 -2.923 1.00 22.13 N ATOM 187 CA ASN A 12 -7.361 -3.125 -2.975 1.00 62.34 C ATOM 188 C ASN A 12 -6.757 -3.318 -1.592 1.00 14.24 C ATOM 189 O ASN A 12 -5.749 -4.005 -1.450 1.00 53.35 O ATOM 190 CB ASN A 12 -6.748 -1.885 -3.629 1.00 13.23 C ATOM 191 CG ASN A 12 -7.012 -1.810 -5.122 1.00 54.40 C ATOM 192 OD1 ASN A 12 -7.993 -2.352 -5.628 1.00 5.43 O ATOM 193 ND2 ASN A 12 -6.139 -1.125 -5.838 1.00 73.40 N ATOM 0 H ASN A 12 -9.160 -2.092 -3.223 1.00 22.13 H new ATOM 0 HA ASN A 12 -7.133 -4.009 -3.571 1.00 62.34 H new ATOM 0 HB2 ASN A 12 -7.149 -0.992 -3.149 1.00 13.23 H new ATOM 0 HB3 ASN A 12 -5.672 -1.884 -3.455 1.00 13.23 H new ATOM 0 HD21 ASN A 12 -6.267 -1.032 -6.846 1.00 73.40 H new ATOM 0 HD22 ASN A 12 -5.337 -0.689 -5.383 1.00 73.40 H new ATOM 200 N TYR A 13 -7.366 -2.710 -0.581 1.00 51.42 N ATOM 201 CA TYR A 13 -6.864 -2.812 0.784 1.00 24.21 C ATOM 202 C TYR A 13 -6.823 -4.268 1.230 1.00 14.40 C ATOM 203 O TYR A 13 -5.784 -4.751 1.673 1.00 3.33 O ATOM 204 CB TYR A 13 -7.724 -1.985 1.745 1.00 71.43 C ATOM 205 CG TYR A 13 -7.175 -1.918 3.157 1.00 40.01 C ATOM 206 CD1 TYR A 13 -5.895 -1.436 3.405 1.00 42.44 C ATOM 207 CD2 TYR A 13 -7.940 -2.329 4.242 1.00 2.44 C ATOM 208 CE1 TYR A 13 -5.393 -1.369 4.693 1.00 12.34 C ATOM 209 CE2 TYR A 13 -7.445 -2.265 5.532 1.00 52.03 C ATOM 210 CZ TYR A 13 -6.171 -1.785 5.753 1.00 35.24 C ATOM 211 OH TYR A 13 -5.672 -1.717 7.038 1.00 74.42 O ATOM 0 H TYR A 13 -8.207 -2.142 -0.680 1.00 51.42 H new ATOM 0 HA TYR A 13 -5.850 -2.413 0.803 1.00 24.21 H new ATOM 0 HB2 TYR A 13 -7.818 -0.972 1.353 1.00 71.43 H new ATOM 0 HB3 TYR A 13 -8.728 -2.409 1.775 1.00 71.43 H new ATOM 0 HD1 TYR A 13 -5.282 -1.108 2.579 1.00 42.44 H new ATOM 0 HD2 TYR A 13 -8.939 -2.705 4.075 1.00 2.44 H new ATOM 0 HE1 TYR A 13 -4.396 -0.992 4.867 1.00 12.34 H new ATOM 0 HE2 TYR A 13 -8.054 -2.590 6.363 1.00 52.03 H new ATOM 0 HH TYR A 13 -6.346 -2.047 7.668 1.00 74.42 H new ATOM 221 N GLU A 14 -7.945 -4.970 1.077 1.00 64.34 N ATOM 222 CA GLU A 14 -8.030 -6.380 1.452 1.00 25.32 C ATOM 223 C GLU A 14 -7.020 -7.213 0.676 1.00 5.12 C ATOM 224 O GLU A 14 -6.396 -8.128 1.221 1.00 73.01 O ATOM 225 CB GLU A 14 -9.438 -6.919 1.205 1.00 32.15 C ATOM 226 CG GLU A 14 -10.490 -6.295 2.102 1.00 73.11 C ATOM 227 CD GLU A 14 -10.152 -6.436 3.568 1.00 32.34 C ATOM 228 OE1 GLU A 14 -9.893 -7.569 4.022 1.00 0.00 O ATOM 229 OE2 GLU A 14 -10.143 -5.415 4.277 1.00 70.24 O ATOM 0 H GLU A 14 -8.809 -4.584 0.695 1.00 64.34 H new ATOM 0 HA GLU A 14 -7.801 -6.454 2.515 1.00 25.32 H new ATOM 0 HB2 GLU A 14 -9.709 -6.743 0.164 1.00 32.15 H new ATOM 0 HB3 GLU A 14 -9.437 -7.999 1.356 1.00 32.15 H new ATOM 0 HG2 GLU A 14 -10.594 -5.238 1.856 1.00 73.11 H new ATOM 0 HG3 GLU A 14 -11.455 -6.764 1.907 1.00 73.11 H new ATOM 236 N GLU A 15 -6.857 -6.880 -0.597 1.00 31.22 N ATOM 237 CA GLU A 15 -5.917 -7.580 -1.457 1.00 14.24 C ATOM 238 C GLU A 15 -4.483 -7.335 -0.988 1.00 44.12 C ATOM 239 O GLU A 15 -3.686 -8.267 -0.887 1.00 45.34 O ATOM 240 CB GLU A 15 -6.078 -7.122 -2.906 1.00 5.00 C ATOM 241 CG GLU A 15 -7.475 -7.326 -3.469 1.00 13.44 C ATOM 242 CD GLU A 15 -7.892 -8.782 -3.502 1.00 65.42 C ATOM 243 OE1 GLU A 15 -7.263 -9.567 -4.238 1.00 53.25 O ATOM 244 OE2 GLU A 15 -8.867 -9.144 -2.805 1.00 20.33 O ATOM 0 H GLU A 15 -7.367 -6.126 -1.057 1.00 31.22 H new ATOM 0 HA GLU A 15 -6.128 -8.648 -1.401 1.00 14.24 H new ATOM 0 HB2 GLU A 15 -5.822 -6.065 -2.972 1.00 5.00 H new ATOM 0 HB3 GLU A 15 -5.365 -7.662 -3.528 1.00 5.00 H new ATOM 0 HG2 GLU A 15 -8.189 -6.763 -2.868 1.00 13.44 H new ATOM 0 HG3 GLU A 15 -7.517 -6.919 -4.479 1.00 13.44 H new ATOM 251 N LEU A 16 -4.173 -6.075 -0.689 1.00 75.54 N ATOM 252 CA LEU A 16 -2.849 -5.695 -0.207 1.00 60.32 C ATOM 253 C LEU A 16 -2.548 -6.361 1.129 1.00 73.34 C ATOM 254 O LEU A 16 -1.444 -6.867 1.341 1.00 61.43 O ATOM 255 CB LEU A 16 -2.749 -4.175 -0.055 1.00 35.25 C ATOM 256 CG LEU A 16 -1.399 -3.666 0.455 1.00 25.10 C ATOM 257 CD1 LEU A 16 -0.307 -3.919 -0.572 1.00 61.33 C ATOM 258 CD2 LEU A 16 -1.481 -2.189 0.797 1.00 71.34 C ATOM 0 H LEU A 16 -4.826 -5.296 -0.773 1.00 75.54 H new ATOM 0 HA LEU A 16 -2.117 -6.030 -0.941 1.00 60.32 H new ATOM 0 HB2 LEU A 16 -2.953 -3.714 -1.021 1.00 35.25 H new ATOM 0 HB3 LEU A 16 -3.529 -3.841 0.629 1.00 35.25 H new ATOM 0 HG LEU A 16 -1.147 -4.215 1.362 1.00 25.10 H new ATOM 0 HD11 LEU A 16 0.645 -3.550 -0.190 1.00 61.33 H new ATOM 0 HD12 LEU A 16 -0.230 -4.989 -0.765 1.00 61.33 H new ATOM 0 HD13 LEU A 16 -0.552 -3.400 -1.499 1.00 61.33 H new ATOM 0 HD21 LEU A 16 -0.512 -1.845 1.158 1.00 71.34 H new ATOM 0 HD22 LEU A 16 -1.758 -1.624 -0.093 1.00 71.34 H new ATOM 0 HD23 LEU A 16 -2.232 -2.036 1.572 1.00 71.34 H new ATOM 270 N LYS A 17 -3.534 -6.348 2.026 1.00 51.20 N ATOM 271 CA LYS A 17 -3.414 -7.025 3.313 1.00 71.33 C ATOM 272 C LYS A 17 -2.963 -8.454 3.098 1.00 52.14 C ATOM 273 O LYS A 17 -1.928 -8.871 3.607 1.00 44.33 O ATOM 274 CB LYS A 17 -4.757 -7.046 4.039 1.00 21.03 C ATOM 275 CG LYS A 17 -5.265 -5.682 4.460 1.00 0.11 C ATOM 276 CD LYS A 17 -6.751 -5.726 4.767 1.00 60.33 C ATOM 277 CE LYS A 17 -7.070 -6.629 5.949 1.00 53.34 C ATOM 278 NZ LYS A 17 -8.531 -6.717 6.198 1.00 21.22 N ATOM 0 H LYS A 17 -4.426 -5.874 1.883 1.00 51.20 H new ATOM 0 HA LYS A 17 -2.685 -6.483 3.915 1.00 71.33 H new ATOM 0 HB2 LYS A 17 -5.499 -7.512 3.391 1.00 21.03 H new ATOM 0 HB3 LYS A 17 -4.667 -7.675 4.924 1.00 21.03 H new ATOM 0 HG2 LYS A 17 -4.718 -5.342 5.339 1.00 0.11 H new ATOM 0 HG3 LYS A 17 -5.075 -4.959 3.667 1.00 0.11 H new ATOM 0 HD2 LYS A 17 -7.106 -4.717 4.977 1.00 60.33 H new ATOM 0 HD3 LYS A 17 -7.291 -6.078 3.888 1.00 60.33 H new ATOM 0 HE2 LYS A 17 -6.673 -7.627 5.762 1.00 53.34 H new ATOM 0 HE3 LYS A 17 -6.572 -6.250 6.841 1.00 53.34 H new ATOM 0 HZ1 LYS A 17 -8.698 -7.025 7.177 1.00 21.22 H new ATOM 0 HZ2 LYS A 17 -8.965 -5.784 6.050 1.00 21.22 H new ATOM 0 HZ3 LYS A 17 -8.954 -7.404 5.542 1.00 21.22 H new ATOM 292 N SER A 18 -3.748 -9.178 2.314 1.00 54.10 N ATOM 293 CA SER A 18 -3.479 -10.578 2.010 1.00 61.12 C ATOM 294 C SER A 18 -2.080 -10.777 1.419 1.00 20.01 C ATOM 295 O SER A 18 -1.372 -11.712 1.798 1.00 23.31 O ATOM 296 CB SER A 18 -4.544 -11.108 1.051 1.00 10.20 C ATOM 297 OG SER A 18 -5.845 -10.883 1.572 1.00 24.32 O ATOM 0 H SER A 18 -4.590 -8.812 1.870 1.00 54.10 H new ATOM 0 HA SER A 18 -3.516 -11.139 2.944 1.00 61.12 H new ATOM 0 HB2 SER A 18 -4.445 -10.618 0.083 1.00 10.20 H new ATOM 0 HB3 SER A 18 -4.393 -12.175 0.885 1.00 10.20 H new ATOM 0 HG SER A 18 -6.110 -9.955 1.401 1.00 24.32 H new ATOM 303 N PHE A 19 -1.680 -9.897 0.507 1.00 63.01 N ATOM 304 CA PHE A 19 -0.361 -9.971 -0.097 1.00 10.33 C ATOM 305 C PHE A 19 0.737 -9.789 0.944 1.00 64.13 C ATOM 306 O PHE A 19 1.692 -10.573 1.004 1.00 51.40 O ATOM 307 CB PHE A 19 -0.226 -8.910 -1.185 1.00 34.03 C ATOM 308 CG PHE A 19 -0.450 -9.435 -2.575 1.00 44.11 C ATOM 309 CD1 PHE A 19 0.588 -10.026 -3.280 1.00 10.33 C ATOM 310 CD2 PHE A 19 -1.692 -9.335 -3.179 1.00 65.24 C ATOM 311 CE1 PHE A 19 0.389 -10.506 -4.562 1.00 45.42 C ATOM 312 CE2 PHE A 19 -1.894 -9.812 -4.461 1.00 53.24 C ATOM 313 CZ PHE A 19 -0.854 -10.399 -5.152 1.00 3.52 C ATOM 0 H PHE A 19 -2.254 -9.124 0.171 1.00 63.01 H new ATOM 0 HA PHE A 19 -0.248 -10.961 -0.538 1.00 10.33 H new ATOM 0 HB2 PHE A 19 -0.940 -8.110 -0.990 1.00 34.03 H new ATOM 0 HB3 PHE A 19 0.770 -8.470 -1.129 1.00 34.03 H new ATOM 0 HD1 PHE A 19 1.563 -10.112 -2.823 1.00 10.33 H new ATOM 0 HD2 PHE A 19 -2.512 -8.880 -2.643 1.00 65.24 H new ATOM 0 HE1 PHE A 19 1.205 -10.964 -5.101 1.00 45.42 H new ATOM 0 HE2 PHE A 19 -2.867 -9.725 -4.922 1.00 53.24 H new ATOM 0 HZ PHE A 19 -1.012 -10.774 -6.152 1.00 3.52 H new ATOM 323 N VAL A 20 0.597 -8.764 1.770 1.00 61.21 N ATOM 324 CA VAL A 20 1.607 -8.460 2.767 1.00 75.52 C ATOM 325 C VAL A 20 1.617 -9.466 3.913 1.00 31.44 C ATOM 326 O VAL A 20 2.683 -9.914 4.316 1.00 73.34 O ATOM 327 CB VAL A 20 1.463 -7.026 3.307 1.00 13.22 C ATOM 328 CG1 VAL A 20 2.269 -6.841 4.582 1.00 64.41 C ATOM 329 CG2 VAL A 20 1.938 -6.043 2.255 1.00 11.33 C ATOM 0 H VAL A 20 -0.203 -8.132 1.769 1.00 61.21 H new ATOM 0 HA VAL A 20 2.567 -8.537 2.257 1.00 75.52 H new ATOM 0 HB VAL A 20 0.413 -6.845 3.537 1.00 13.22 H new ATOM 0 HG11 VAL A 20 2.150 -5.819 4.943 1.00 64.41 H new ATOM 0 HG12 VAL A 20 1.914 -7.538 5.341 1.00 64.41 H new ATOM 0 HG13 VAL A 20 3.322 -7.033 4.378 1.00 64.41 H new ATOM 0 HG21 VAL A 20 1.837 -5.026 2.635 1.00 11.33 H new ATOM 0 HG22 VAL A 20 2.984 -6.240 2.019 1.00 11.33 H new ATOM 0 HG23 VAL A 20 1.335 -6.155 1.354 1.00 11.33 H new ATOM 339 N ARG A 21 0.457 -9.854 4.425 1.00 30.24 N ATOM 340 CA ARG A 21 0.430 -10.818 5.524 1.00 64.21 C ATOM 341 C ARG A 21 0.983 -12.168 5.076 1.00 35.21 C ATOM 342 O ARG A 21 1.322 -13.017 5.901 1.00 75.32 O ATOM 343 CB ARG A 21 -0.970 -10.947 6.151 1.00 63.43 C ATOM 344 CG ARG A 21 -2.101 -11.300 5.199 1.00 54.12 C ATOM 345 CD ARG A 21 -2.240 -12.793 4.981 1.00 45.31 C ATOM 346 NE ARG A 21 -3.499 -13.111 4.312 1.00 12.20 N ATOM 347 CZ ARG A 21 -3.777 -14.277 3.744 1.00 30.11 C ATOM 348 NH1 ARG A 21 -2.902 -15.272 3.797 1.00 14.35 N ATOM 349 NH2 ARG A 21 -4.947 -14.456 3.142 1.00 11.22 N ATOM 0 H ARG A 21 -0.457 -9.528 4.110 1.00 30.24 H new ATOM 0 HA ARG A 21 1.082 -10.437 6.310 1.00 64.21 H new ATOM 0 HB2 ARG A 21 -0.928 -11.708 6.930 1.00 63.43 H new ATOM 0 HB3 ARG A 21 -1.215 -10.004 6.640 1.00 63.43 H new ATOM 0 HG2 ARG A 21 -3.038 -10.906 5.593 1.00 54.12 H new ATOM 0 HG3 ARG A 21 -1.928 -10.812 4.240 1.00 54.12 H new ATOM 0 HD2 ARG A 21 -1.405 -13.156 4.382 1.00 45.31 H new ATOM 0 HD3 ARG A 21 -2.193 -13.310 5.940 1.00 45.31 H new ATOM 0 HE ARG A 21 -4.215 -12.385 4.279 1.00 12.20 H new ATOM 0 HH11 ARG A 21 -2.011 -15.142 4.276 1.00 14.35 H new ATOM 0 HH12 ARG A 21 -3.120 -16.167 3.359 1.00 14.35 H new ATOM 0 HH21 ARG A 21 -5.629 -13.698 3.117 1.00 11.22 H new ATOM 0 HH22 ARG A 21 -5.164 -15.351 2.704 1.00 11.22 H new ATOM 363 N LYS A 22 1.078 -12.354 3.766 1.00 74.12 N ATOM 364 CA LYS A 22 1.741 -13.508 3.202 1.00 4.53 C ATOM 365 C LYS A 22 3.244 -13.255 3.038 1.00 53.15 C ATOM 366 O LYS A 22 4.055 -13.782 3.795 1.00 72.01 O ATOM 367 CB LYS A 22 1.127 -13.854 1.848 1.00 33.55 C ATOM 368 CG LYS A 22 -0.114 -14.727 1.925 1.00 22.12 C ATOM 369 CD LYS A 22 -0.515 -15.234 0.548 1.00 32.22 C ATOM 370 CE LYS A 22 -1.715 -16.163 0.614 1.00 44.43 C ATOM 371 NZ LYS A 22 -2.000 -16.790 -0.705 1.00 15.22 N ATOM 0 H LYS A 22 0.698 -11.709 3.073 1.00 74.12 H new ATOM 0 HA LYS A 22 1.605 -14.344 3.888 1.00 4.53 H new ATOM 0 HB2 LYS A 22 0.874 -12.929 1.331 1.00 33.55 H new ATOM 0 HB3 LYS A 22 1.877 -14.363 1.242 1.00 33.55 H new ATOM 0 HG2 LYS A 22 0.073 -15.573 2.587 1.00 22.12 H new ATOM 0 HG3 LYS A 22 -0.936 -14.158 2.360 1.00 22.12 H new ATOM 0 HD2 LYS A 22 -0.747 -14.387 -0.098 1.00 32.22 H new ATOM 0 HD3 LYS A 22 0.326 -15.759 0.095 1.00 32.22 H new ATOM 0 HE2 LYS A 22 -1.532 -16.941 1.355 1.00 44.43 H new ATOM 0 HE3 LYS A 22 -2.589 -15.604 0.948 1.00 44.43 H new ATOM 0 HZ1 LYS A 22 -2.825 -17.417 -0.620 1.00 15.22 H new ATOM 0 HZ2 LYS A 22 -2.199 -16.048 -1.406 1.00 15.22 H new ATOM 0 HZ3 LYS A 22 -1.175 -17.344 -1.012 1.00 15.22 H new ATOM 385 N TYR A 23 3.610 -12.424 2.061 1.00 31.13 N ATOM 386 CA TYR A 23 5.018 -12.264 1.687 1.00 45.14 C ATOM 387 C TYR A 23 5.529 -10.843 1.940 1.00 72.43 C ATOM 388 O TYR A 23 6.723 -10.578 1.788 1.00 32.52 O ATOM 389 CB TYR A 23 5.215 -12.601 0.204 1.00 51.14 C ATOM 390 CG TYR A 23 4.665 -13.951 -0.209 1.00 63.00 C ATOM 391 CD1 TYR A 23 5.368 -15.121 0.046 1.00 52.50 C ATOM 392 CD2 TYR A 23 3.440 -14.051 -0.859 1.00 63.12 C ATOM 393 CE1 TYR A 23 4.867 -16.352 -0.333 1.00 64.30 C ATOM 394 CE2 TYR A 23 2.932 -15.279 -1.242 1.00 15.01 C ATOM 395 CZ TYR A 23 3.650 -16.425 -0.976 1.00 71.12 C ATOM 396 OH TYR A 23 3.147 -17.652 -1.357 1.00 11.51 O ATOM 0 H TYR A 23 2.959 -11.856 1.518 1.00 31.13 H new ATOM 0 HA TYR A 23 5.589 -12.950 2.313 1.00 45.14 H new ATOM 0 HB2 TYR A 23 4.738 -11.828 -0.398 1.00 51.14 H new ATOM 0 HB3 TYR A 23 6.280 -12.571 -0.025 1.00 51.14 H new ATOM 0 HD1 TYR A 23 6.322 -15.068 0.549 1.00 52.50 H new ATOM 0 HD2 TYR A 23 2.875 -13.154 -1.068 1.00 63.12 H new ATOM 0 HE1 TYR A 23 5.426 -17.252 -0.126 1.00 64.30 H new ATOM 0 HE2 TYR A 23 1.979 -15.340 -1.746 1.00 15.01 H new ATOM 0 HH TYR A 23 2.280 -17.528 -1.797 1.00 11.51 H new ATOM 406 N ARG A 24 4.623 -9.938 2.314 1.00 25.52 N ATOM 407 CA ARG A 24 4.950 -8.513 2.513 1.00 64.20 C ATOM 408 C ARG A 24 5.344 -7.849 1.199 1.00 65.34 C ATOM 409 O ARG A 24 5.873 -6.739 1.195 1.00 63.34 O ATOM 410 CB ARG A 24 6.085 -8.306 3.533 1.00 65.32 C ATOM 411 CG ARG A 24 5.691 -8.501 4.991 1.00 4.03 C ATOM 412 CD ARG A 24 5.385 -9.952 5.298 1.00 32.54 C ATOM 413 NE ARG A 24 5.335 -10.224 6.735 1.00 74.10 N ATOM 414 CZ ARG A 24 4.859 -11.349 7.263 1.00 62.43 C ATOM 415 NH1 ARG A 24 4.339 -12.288 6.478 1.00 42.12 N ATOM 416 NH2 ARG A 24 4.897 -11.532 8.575 1.00 12.33 N ATOM 0 H ARG A 24 3.644 -10.164 2.489 1.00 25.52 H new ATOM 0 HA ARG A 24 4.044 -8.050 2.905 1.00 64.20 H new ATOM 0 HB2 ARG A 24 6.894 -8.997 3.297 1.00 65.32 H new ATOM 0 HB3 ARG A 24 6.481 -7.298 3.412 1.00 65.32 H new ATOM 0 HG2 ARG A 24 6.499 -8.155 5.636 1.00 4.03 H new ATOM 0 HG3 ARG A 24 4.818 -7.889 5.217 1.00 4.03 H new ATOM 0 HD2 ARG A 24 4.430 -10.221 4.847 1.00 32.54 H new ATOM 0 HD3 ARG A 24 6.144 -10.585 4.838 1.00 32.54 H new ATOM 0 HE ARG A 24 5.686 -9.508 7.371 1.00 74.10 H new ATOM 0 HH11 ARG A 24 4.304 -12.147 5.468 1.00 42.12 H new ATOM 0 HH12 ARG A 24 3.975 -13.149 6.885 1.00 42.12 H new ATOM 0 HH21 ARG A 24 5.291 -10.811 9.179 1.00 12.33 H new ATOM 0 HH22 ARG A 24 4.532 -12.394 8.980 1.00 12.33 H new ATOM 430 N ARG A 25 5.073 -8.516 0.087 1.00 72.33 N ATOM 431 CA ARG A 25 5.493 -8.018 -1.213 1.00 15.31 C ATOM 432 C ARG A 25 4.707 -8.692 -2.328 1.00 63.22 C ATOM 433 O ARG A 25 3.904 -9.590 -2.074 1.00 64.12 O ATOM 434 CB ARG A 25 6.997 -8.262 -1.411 1.00 13.13 C ATOM 435 CG ARG A 25 7.393 -9.731 -1.334 1.00 65.24 C ATOM 436 CD ARG A 25 8.902 -9.906 -1.364 1.00 31.23 C ATOM 437 NE ARG A 25 9.302 -11.297 -1.149 1.00 51.42 N ATOM 438 CZ ARG A 25 10.289 -11.665 -0.336 1.00 55.01 C ATOM 439 NH1 ARG A 25 10.938 -10.756 0.377 1.00 61.14 N ATOM 440 NH2 ARG A 25 10.611 -12.947 -0.219 1.00 70.40 N ATOM 0 H ARG A 25 4.566 -9.401 0.059 1.00 72.33 H new ATOM 0 HA ARG A 25 5.296 -6.947 -1.250 1.00 15.31 H new ATOM 0 HB2 ARG A 25 7.296 -7.864 -2.381 1.00 13.13 H new ATOM 0 HB3 ARG A 25 7.549 -7.705 -0.654 1.00 13.13 H new ATOM 0 HG2 ARG A 25 6.994 -10.169 -0.419 1.00 65.24 H new ATOM 0 HG3 ARG A 25 6.947 -10.273 -2.168 1.00 65.24 H new ATOM 0 HD2 ARG A 25 9.287 -9.564 -2.325 1.00 31.23 H new ATOM 0 HD3 ARG A 25 9.354 -9.277 -0.597 1.00 31.23 H new ATOM 0 HE ARG A 25 8.795 -12.026 -1.651 1.00 51.42 H new ATOM 0 HH11 ARG A 25 10.681 -9.772 0.303 1.00 61.14 H new ATOM 0 HH12 ARG A 25 11.694 -11.041 0.999 1.00 61.14 H new ATOM 0 HH21 ARG A 25 10.102 -13.651 -0.753 1.00 70.40 H new ATOM 0 HH22 ARG A 25 11.368 -13.228 0.405 1.00 70.40 H new ATOM 454 N PHE A 26 4.943 -8.249 -3.557 1.00 73.10 N ATOM 455 CA PHE A 26 4.331 -8.854 -4.736 1.00 22.13 C ATOM 456 C PHE A 26 5.345 -9.716 -5.491 1.00 35.23 C ATOM 457 O PHE A 26 6.041 -9.222 -6.381 1.00 42.45 O ATOM 458 CB PHE A 26 3.789 -7.779 -5.678 1.00 44.01 C ATOM 459 CG PHE A 26 3.104 -6.648 -4.971 1.00 3.54 C ATOM 460 CD1 PHE A 26 1.856 -6.819 -4.398 1.00 43.53 C ATOM 461 CD2 PHE A 26 3.719 -5.413 -4.878 1.00 35.35 C ATOM 462 CE1 PHE A 26 1.236 -5.776 -3.739 1.00 32.50 C ATOM 463 CE2 PHE A 26 3.104 -4.366 -4.224 1.00 52.20 C ATOM 464 CZ PHE A 26 1.861 -4.547 -3.655 1.00 50.53 C ATOM 0 H PHE A 26 5.561 -7.464 -3.765 1.00 73.10 H new ATOM 0 HA PHE A 26 3.508 -9.481 -4.394 1.00 22.13 H new ATOM 0 HB2 PHE A 26 4.612 -7.380 -6.271 1.00 44.01 H new ATOM 0 HB3 PHE A 26 3.088 -8.239 -6.374 1.00 44.01 H new ATOM 0 HD1 PHE A 26 1.362 -7.777 -4.467 1.00 43.53 H new ATOM 0 HD2 PHE A 26 4.692 -5.267 -5.323 1.00 35.35 H new ATOM 0 HE1 PHE A 26 0.264 -5.921 -3.290 1.00 32.50 H new ATOM 0 HE2 PHE A 26 3.595 -3.406 -4.158 1.00 52.20 H new ATOM 0 HZ PHE A 26 1.376 -3.728 -3.144 1.00 50.53 H new ATOM 557 N ASN A 33 -4.766 -4.972 -9.835 1.00 32.34 N ATOM 558 CA ASN A 33 -5.033 -3.875 -8.913 1.00 71.41 C ATOM 559 C ASN A 33 -3.768 -3.485 -8.165 1.00 15.11 C ATOM 560 O ASN A 33 -3.355 -2.325 -8.202 1.00 20.23 O ATOM 561 CB ASN A 33 -6.136 -4.262 -7.928 1.00 45.44 C ATOM 562 CG ASN A 33 -7.471 -4.477 -8.610 1.00 23.14 C ATOM 563 OD1 ASN A 33 -7.823 -3.773 -9.560 1.00 54.54 O ATOM 564 ND2 ASN A 33 -8.217 -5.466 -8.146 1.00 44.03 N ATOM 0 HA ASN A 33 -5.370 -3.015 -9.491 1.00 71.41 H new ATOM 0 HB2 ASN A 33 -5.848 -5.173 -7.404 1.00 45.44 H new ATOM 0 HB3 ASN A 33 -6.238 -3.480 -7.175 1.00 45.44 H new ATOM 0 HD21 ASN A 33 -9.119 -5.669 -8.576 1.00 44.03 H new ATOM 0 HD22 ASN A 33 -7.890 -6.025 -7.358 1.00 44.03 H new ATOM 571 N LEU A 34 -3.138 -4.457 -7.513 1.00 22.21 N ATOM 572 CA LEU A 34 -1.893 -4.203 -6.787 1.00 74.45 C ATOM 573 C LEU A 34 -0.777 -3.818 -7.752 1.00 32.54 C ATOM 574 O LEU A 34 0.111 -3.035 -7.407 1.00 25.44 O ATOM 575 CB LEU A 34 -1.455 -5.421 -5.968 1.00 13.43 C ATOM 576 CG LEU A 34 -2.239 -5.690 -4.676 1.00 55.41 C ATOM 577 CD1 LEU A 34 -2.288 -4.447 -3.806 1.00 72.01 C ATOM 578 CD2 LEU A 34 -3.639 -6.188 -4.978 1.00 55.54 C ATOM 0 H LEU A 34 -3.464 -5.423 -7.471 1.00 22.21 H new ATOM 0 HA LEU A 34 -2.086 -3.377 -6.102 1.00 74.45 H new ATOM 0 HB2 LEU A 34 -1.528 -6.304 -6.603 1.00 13.43 H new ATOM 0 HB3 LEU A 34 -0.403 -5.300 -5.711 1.00 13.43 H new ATOM 0 HG LEU A 34 -1.716 -6.473 -4.126 1.00 55.41 H new ATOM 0 HD11 LEU A 34 -2.849 -4.662 -2.896 1.00 72.01 H new ATOM 0 HD12 LEU A 34 -1.274 -4.146 -3.545 1.00 72.01 H new ATOM 0 HD13 LEU A 34 -2.777 -3.640 -4.352 1.00 72.01 H new ATOM 0 HD21 LEU A 34 -4.170 -6.370 -4.044 1.00 55.54 H new ATOM 0 HD22 LEU A 34 -4.175 -5.438 -5.560 1.00 55.54 H new ATOM 0 HD23 LEU A 34 -3.580 -7.115 -5.548 1.00 55.54 H new ATOM 590 N GLY A 35 -0.831 -4.371 -8.959 1.00 33.02 N ATOM 591 CA GLY A 35 0.142 -4.035 -9.978 1.00 64.13 C ATOM 592 C GLY A 35 0.101 -2.565 -10.329 1.00 24.10 C ATOM 593 O GLY A 35 1.136 -1.937 -10.543 1.00 31.41 O ATOM 0 H GLY A 35 -1.536 -5.049 -9.249 1.00 33.02 H new ATOM 0 HA2 GLY A 35 1.140 -4.298 -9.628 1.00 64.13 H new ATOM 0 HA3 GLY A 35 -0.049 -4.628 -10.873 1.00 64.13 H new ATOM 597 N GLY A 36 -1.101 -2.007 -10.381 1.00 74.22 N ATOM 598 CA GLY A 36 -1.237 -0.585 -10.609 1.00 63.45 C ATOM 599 C GLY A 36 -1.020 0.206 -9.336 1.00 31.00 C ATOM 600 O GLY A 36 -0.517 1.327 -9.371 1.00 50.33 O ATOM 0 H GLY A 36 -1.980 -2.512 -10.270 1.00 74.22 H new ATOM 0 HA2 GLY A 36 -0.518 -0.266 -11.363 1.00 63.45 H new ATOM 0 HA3 GLY A 36 -2.230 -0.373 -11.005 1.00 63.45 H new ATOM 604 N TRP A 37 -1.386 -0.393 -8.208 1.00 42.34 N ATOM 605 CA TRP A 37 -1.254 0.248 -6.907 1.00 74.24 C ATOM 606 C TRP A 37 0.194 0.622 -6.626 1.00 1.10 C ATOM 607 O TRP A 37 0.493 1.774 -6.312 1.00 71.14 O ATOM 608 CB TRP A 37 -1.757 -0.677 -5.804 1.00 34.41 C ATOM 609 CG TRP A 37 -2.241 0.076 -4.613 1.00 11.22 C ATOM 610 CD1 TRP A 37 -3.440 0.703 -4.495 1.00 54.34 C ATOM 611 CD2 TRP A 37 -1.543 0.299 -3.382 1.00 75.42 C ATOM 612 NE1 TRP A 37 -3.536 1.308 -3.274 1.00 44.24 N ATOM 613 CE2 TRP A 37 -2.387 1.072 -2.565 1.00 74.11 C ATOM 614 CE3 TRP A 37 -0.291 -0.078 -2.889 1.00 12.40 C ATOM 615 CZ2 TRP A 37 -2.018 1.474 -1.286 1.00 4.11 C ATOM 616 CZ3 TRP A 37 0.073 0.321 -1.619 1.00 64.14 C ATOM 617 CH2 TRP A 37 -0.788 1.091 -0.829 1.00 41.24 C ATOM 0 H TRP A 37 -1.781 -1.333 -8.171 1.00 42.34 H new ATOM 0 HA TRP A 37 -1.856 1.156 -6.924 1.00 74.24 H new ATOM 0 HB2 TRP A 37 -2.565 -1.297 -6.193 1.00 34.41 H new ATOM 0 HB3 TRP A 37 -0.955 -1.351 -5.504 1.00 34.41 H new ATOM 0 HD1 TRP A 37 -4.206 0.721 -5.256 1.00 54.34 H new ATOM 0 HE1 TRP A 37 -4.335 1.849 -2.943 1.00 44.24 H new ATOM 0 HE3 TRP A 37 0.380 -0.672 -3.492 1.00 12.40 H new ATOM 0 HZ2 TRP A 37 -2.681 2.069 -0.675 1.00 4.11 H new ATOM 0 HZ3 TRP A 37 1.038 0.034 -1.228 1.00 64.14 H new ATOM 0 HH2 TRP A 37 -0.475 1.388 0.161 1.00 41.24 H new ATOM 628 N CYS A 38 1.091 -0.354 -6.746 1.00 44.15 N ATOM 629 CA CYS A 38 2.505 -0.122 -6.478 1.00 1.45 C ATOM 630 C CYS A 38 3.086 0.911 -7.440 1.00 74.04 C ATOM 631 O CYS A 38 3.856 1.782 -7.034 1.00 13.25 O ATOM 632 CB CYS A 38 3.285 -1.435 -6.561 1.00 74.12 C ATOM 633 SG CYS A 38 3.012 -2.365 -8.083 1.00 3.24 S ATOM 0 H CYS A 38 0.864 -1.308 -7.026 1.00 44.15 H new ATOM 0 HA CYS A 38 2.597 0.275 -5.467 1.00 1.45 H new ATOM 0 HB2 CYS A 38 4.349 -1.219 -6.467 1.00 74.12 H new ATOM 0 HB3 CYS A 38 3.011 -2.061 -5.712 1.00 74.12 H new ATOM 0 HG CYS A 38 1.793 -2.815 -8.104 1.00 3.24 H new ATOM 639 N HIS A 39 2.693 0.829 -8.709 1.00 1.12 N ATOM 640 CA HIS A 39 3.154 1.782 -9.717 1.00 31.05 C ATOM 641 C HIS A 39 2.701 3.194 -9.373 1.00 34.42 C ATOM 642 O HIS A 39 3.485 4.142 -9.435 1.00 3.32 O ATOM 643 CB HIS A 39 2.645 1.399 -11.106 1.00 3.53 C ATOM 644 CG HIS A 39 3.525 0.419 -11.820 1.00 30.31 C ATOM 645 ND1 HIS A 39 3.229 -0.922 -11.926 1.00 21.15 N ATOM 646 CD2 HIS A 39 4.698 0.596 -12.470 1.00 53.23 C ATOM 647 CE1 HIS A 39 4.184 -1.527 -12.607 1.00 33.13 C ATOM 648 NE2 HIS A 39 5.089 -0.630 -12.948 1.00 62.01 N ATOM 0 H HIS A 39 2.058 0.114 -9.064 1.00 1.12 H new ATOM 0 HA HIS A 39 4.244 1.753 -9.725 1.00 31.05 H new ATOM 0 HB2 HIS A 39 1.645 0.975 -11.013 1.00 3.53 H new ATOM 0 HB3 HIS A 39 2.554 2.301 -11.712 1.00 3.53 H new ATOM 0 HD1 HIS A 39 2.402 -1.376 -11.539 1.00 21.15 H new ATOM 0 HD2 HIS A 39 5.229 1.529 -12.591 1.00 53.23 H new ATOM 0 HE1 HIS A 39 4.219 -2.580 -12.845 1.00 33.13 H new ATOM 657 N THR A 40 1.435 3.321 -8.998 1.00 70.03 N ATOM 658 CA THR A 40 0.865 4.607 -8.627 1.00 44.51 C ATOM 659 C THR A 40 1.499 5.132 -7.340 1.00 72.23 C ATOM 660 O THR A 40 1.775 6.325 -7.209 1.00 11.02 O ATOM 661 CB THR A 40 -0.664 4.499 -8.449 1.00 3.40 C ATOM 662 OG1 THR A 40 -1.239 3.893 -9.615 1.00 0.33 O ATOM 663 CG2 THR A 40 -1.292 5.870 -8.224 1.00 12.34 C ATOM 0 H THR A 40 0.780 2.541 -8.943 1.00 70.03 H new ATOM 0 HA THR A 40 1.076 5.308 -9.434 1.00 44.51 H new ATOM 0 HB THR A 40 -0.864 3.884 -7.571 1.00 3.40 H new ATOM 0 HG1 THR A 40 -1.042 2.933 -9.616 1.00 0.33 H new ATOM 0 HG21 THR A 40 -2.370 5.761 -8.102 1.00 12.34 H new ATOM 0 HG22 THR A 40 -0.869 6.321 -7.326 1.00 12.34 H new ATOM 0 HG23 THR A 40 -1.087 6.509 -9.083 1.00 12.34 H new ATOM 671 N GLN A 41 1.760 4.228 -6.408 1.00 71.13 N ATOM 672 CA GLN A 41 2.307 4.606 -5.114 1.00 63.15 C ATOM 673 C GLN A 41 3.774 5.009 -5.223 1.00 40.24 C ATOM 674 O GLN A 41 4.296 5.709 -4.351 1.00 21.23 O ATOM 675 CB GLN A 41 2.139 3.468 -4.113 1.00 33.31 C ATOM 676 CG GLN A 41 1.374 3.882 -2.864 1.00 23.12 C ATOM 677 CD GLN A 41 -0.028 4.389 -3.166 1.00 65.32 C ATOM 678 OE1 GLN A 41 -0.539 5.270 -2.478 1.00 64.34 O ATOM 679 NE2 GLN A 41 -0.666 3.830 -4.181 1.00 71.31 N ATOM 0 H GLN A 41 1.602 3.227 -6.524 1.00 71.13 H new ATOM 0 HA GLN A 41 1.751 5.473 -4.758 1.00 63.15 H new ATOM 0 HB2 GLN A 41 1.616 2.642 -4.595 1.00 33.31 H new ATOM 0 HB3 GLN A 41 3.123 3.098 -3.824 1.00 33.31 H new ATOM 0 HG2 GLN A 41 1.308 3.031 -2.186 1.00 23.12 H new ATOM 0 HG3 GLN A 41 1.932 4.661 -2.344 1.00 23.12 H new ATOM 0 HE21 GLN A 41 -0.211 3.101 -4.731 1.00 71.31 H new ATOM 0 HE22 GLN A 41 -1.613 4.128 -4.414 1.00 71.31 H new ATOM 688 N ARG A 42 4.439 4.571 -6.288 1.00 42.22 N ATOM 689 CA ARG A 42 5.806 5.001 -6.557 1.00 52.43 C ATOM 690 C ARG A 42 5.866 6.514 -6.721 1.00 21.10 C ATOM 691 O ARG A 42 6.753 7.173 -6.172 1.00 13.14 O ATOM 692 CB ARG A 42 6.366 4.318 -7.809 1.00 70.14 C ATOM 693 CG ARG A 42 6.937 2.930 -7.555 1.00 43.45 C ATOM 694 CD ARG A 42 8.018 2.968 -6.485 1.00 11.44 C ATOM 695 NE ARG A 42 8.901 1.807 -6.548 1.00 20.31 N ATOM 696 CZ ARG A 42 9.626 1.355 -5.524 1.00 24.12 C ATOM 697 NH1 ARG A 42 9.498 1.894 -4.317 1.00 51.21 N ATOM 698 NH2 ARG A 42 10.461 0.344 -5.709 1.00 20.43 N ATOM 0 H ARG A 42 4.055 3.922 -6.975 1.00 42.22 H new ATOM 0 HA ARG A 42 6.419 4.710 -5.704 1.00 52.43 H new ATOM 0 HB2 ARG A 42 5.574 4.243 -8.554 1.00 70.14 H new ATOM 0 HB3 ARG A 42 7.146 4.948 -8.236 1.00 70.14 H new ATOM 0 HG2 ARG A 42 6.138 2.256 -7.245 1.00 43.45 H new ATOM 0 HG3 ARG A 42 7.351 2.529 -8.480 1.00 43.45 H new ATOM 0 HD2 ARG A 42 8.608 3.877 -6.600 1.00 11.44 H new ATOM 0 HD3 ARG A 42 7.551 3.013 -5.501 1.00 11.44 H new ATOM 0 HE ARG A 42 8.968 1.308 -7.435 1.00 20.31 H new ATOM 0 HH11 ARG A 42 8.841 2.660 -4.168 1.00 51.21 H new ATOM 0 HH12 ARG A 42 10.057 1.542 -3.539 1.00 51.21 H new ATOM 0 HH21 ARG A 42 10.547 -0.084 -6.631 1.00 20.43 H new ATOM 0 HH22 ARG A 42 11.018 -0.006 -4.930 1.00 20.43 H new ATOM 712 N LYS A 43 4.909 7.065 -7.461 1.00 71.23 N ATOM 713 CA LYS A 43 4.842 8.510 -7.649 1.00 43.31 C ATOM 714 C LYS A 43 4.562 9.196 -6.324 1.00 3.32 C ATOM 715 O LYS A 43 5.161 10.217 -6.009 1.00 3.33 O ATOM 716 CB LYS A 43 3.755 8.906 -8.652 1.00 75.03 C ATOM 717 CG LYS A 43 3.936 8.336 -10.048 1.00 14.21 C ATOM 718 CD LYS A 43 2.942 7.224 -10.326 1.00 74.44 C ATOM 719 CE LYS A 43 1.501 7.703 -10.184 1.00 12.21 C ATOM 720 NZ LYS A 43 1.182 8.839 -11.091 1.00 44.43 N ATOM 0 H LYS A 43 4.176 6.539 -7.936 1.00 71.23 H new ATOM 0 HA LYS A 43 5.807 8.829 -8.043 1.00 43.31 H new ATOM 0 HB2 LYS A 43 2.789 8.582 -8.265 1.00 75.03 H new ATOM 0 HB3 LYS A 43 3.723 9.993 -8.720 1.00 75.03 H new ATOM 0 HG2 LYS A 43 3.812 9.129 -10.785 1.00 14.21 H new ATOM 0 HG3 LYS A 43 4.951 7.954 -10.158 1.00 14.21 H new ATOM 0 HD2 LYS A 43 3.099 6.839 -11.334 1.00 74.44 H new ATOM 0 HD3 LYS A 43 3.120 6.397 -9.638 1.00 74.44 H new ATOM 0 HE2 LYS A 43 0.825 6.875 -10.394 1.00 12.21 H new ATOM 0 HE3 LYS A 43 1.323 8.006 -9.152 1.00 12.21 H new ATOM 0 HZ1 LYS A 43 0.162 9.037 -11.054 1.00 44.43 H new ATOM 0 HZ2 LYS A 43 1.709 9.683 -10.789 1.00 44.43 H new ATOM 0 HZ3 LYS A 43 1.452 8.592 -12.065 1.00 44.43 H new ATOM 734 N MET A 44 3.660 8.609 -5.546 1.00 51.02 N ATOM 735 CA MET A 44 3.251 9.183 -4.269 1.00 44.52 C ATOM 736 C MET A 44 4.457 9.363 -3.357 1.00 74.43 C ATOM 737 O MET A 44 4.599 10.385 -2.685 1.00 22.45 O ATOM 738 CB MET A 44 2.222 8.285 -3.575 1.00 43.32 C ATOM 739 CG MET A 44 1.006 7.909 -4.418 1.00 60.42 C ATOM 740 SD MET A 44 -0.037 9.316 -4.867 1.00 64.11 S ATOM 741 CE MET A 44 0.745 9.886 -6.375 1.00 52.45 C ATOM 0 H MET A 44 3.196 7.731 -5.779 1.00 51.02 H new ATOM 0 HA MET A 44 2.799 10.155 -4.468 1.00 44.52 H new ATOM 0 HB2 MET A 44 2.720 7.369 -3.258 1.00 43.32 H new ATOM 0 HB3 MET A 44 1.875 8.789 -2.673 1.00 43.32 H new ATOM 0 HG2 MET A 44 1.346 7.416 -5.329 1.00 60.42 H new ATOM 0 HG3 MET A 44 0.405 7.184 -3.868 1.00 60.42 H new ATOM 0 HE1 MET A 44 0.052 10.521 -6.927 1.00 52.45 H new ATOM 0 HE2 MET A 44 1.641 10.456 -6.127 1.00 52.45 H new ATOM 0 HE3 MET A 44 1.019 9.028 -6.989 1.00 52.45 H new ATOM 751 N ARG A 45 5.333 8.365 -3.357 1.00 62.54 N ATOM 752 CA ARG A 45 6.519 8.380 -2.515 1.00 33.22 C ATOM 753 C ARG A 45 7.520 9.426 -2.997 1.00 11.31 C ATOM 754 O ARG A 45 8.008 10.232 -2.207 1.00 71.23 O ATOM 755 CB ARG A 45 7.163 6.977 -2.476 1.00 72.11 C ATOM 756 CG ARG A 45 8.436 6.873 -1.630 1.00 0.13 C ATOM 757 CD ARG A 45 9.666 7.375 -2.378 1.00 61.32 C ATOM 758 NE ARG A 45 10.851 7.457 -1.528 1.00 41.44 N ATOM 759 CZ ARG A 45 11.320 8.594 -1.009 1.00 24.22 C ATOM 760 NH1 ARG A 45 10.654 9.732 -1.182 1.00 53.20 N ATOM 761 NH2 ARG A 45 12.450 8.591 -0.309 1.00 42.04 N ATOM 0 H ARG A 45 5.241 7.530 -3.936 1.00 62.54 H new ATOM 0 HA ARG A 45 6.219 8.652 -1.503 1.00 33.22 H new ATOM 0 HB2 ARG A 45 6.430 6.268 -2.091 1.00 72.11 H new ATOM 0 HB3 ARG A 45 7.397 6.672 -3.496 1.00 72.11 H new ATOM 0 HG2 ARG A 45 8.310 7.450 -0.714 1.00 0.13 H new ATOM 0 HG3 ARG A 45 8.591 5.835 -1.335 1.00 0.13 H new ATOM 0 HD2 ARG A 45 9.872 6.710 -3.217 1.00 61.32 H new ATOM 0 HD3 ARG A 45 9.455 8.360 -2.795 1.00 61.32 H new ATOM 0 HE ARG A 45 11.351 6.593 -1.318 1.00 41.44 H new ATOM 0 HH11 ARG A 45 9.783 9.737 -1.712 1.00 53.20 H new ATOM 0 HH12 ARG A 45 11.014 10.599 -0.784 1.00 53.20 H new ATOM 0 HH21 ARG A 45 12.960 7.719 -0.168 1.00 42.04 H new ATOM 0 HH22 ARG A 45 12.807 9.461 0.087 1.00 42.04 H new ATOM 775 N LYS A 46 7.828 9.418 -4.290 1.00 52.11 N ATOM 776 CA LYS A 46 8.877 10.277 -4.812 1.00 73.43 C ATOM 777 C LYS A 46 8.406 11.726 -4.920 1.00 44.55 C ATOM 778 O LYS A 46 9.218 12.651 -4.924 1.00 61.21 O ATOM 779 CB LYS A 46 9.374 9.762 -6.168 1.00 2.32 C ATOM 780 CG LYS A 46 8.388 9.916 -7.316 1.00 65.02 C ATOM 781 CD LYS A 46 8.998 9.428 -8.621 1.00 62.53 C ATOM 782 CE LYS A 46 8.093 9.704 -9.812 1.00 0.22 C ATOM 783 NZ LYS A 46 8.687 9.204 -11.079 1.00 54.12 N ATOM 0 H LYS A 46 7.370 8.831 -4.987 1.00 52.11 H new ATOM 0 HA LYS A 46 9.710 10.252 -4.109 1.00 73.43 H new ATOM 0 HB2 LYS A 46 10.293 10.289 -6.425 1.00 2.32 H new ATOM 0 HB3 LYS A 46 9.629 8.707 -6.067 1.00 2.32 H new ATOM 0 HG2 LYS A 46 7.481 9.352 -7.100 1.00 65.02 H new ATOM 0 HG3 LYS A 46 8.097 10.962 -7.414 1.00 65.02 H new ATOM 0 HD2 LYS A 46 9.960 9.916 -8.776 1.00 62.53 H new ATOM 0 HD3 LYS A 46 9.191 8.357 -8.553 1.00 62.53 H new ATOM 0 HE2 LYS A 46 7.125 9.230 -9.651 1.00 0.22 H new ATOM 0 HE3 LYS A 46 7.913 10.776 -9.892 1.00 0.22 H new ATOM 0 HZ1 LYS A 46 8.043 9.409 -11.869 1.00 54.12 H new ATOM 0 HZ2 LYS A 46 9.599 9.675 -11.244 1.00 54.12 H new ATOM 0 HZ3 LYS A 46 8.835 8.177 -11.011 1.00 54.12 H new ATOM 797 N GLN A 47 7.097 11.919 -4.992 1.00 22.31 N ATOM 798 CA GLN A 47 6.525 13.257 -5.060 1.00 12.50 C ATOM 799 C GLN A 47 6.354 13.828 -3.657 1.00 34.34 C ATOM 800 O GLN A 47 6.033 15.004 -3.485 1.00 14.00 O ATOM 801 CB GLN A 47 5.176 13.218 -5.777 1.00 52.34 C ATOM 802 CG GLN A 47 4.806 14.530 -6.448 1.00 23.05 C ATOM 803 CD GLN A 47 3.446 14.487 -7.105 1.00 74.43 C ATOM 804 OE1 GLN A 47 2.440 14.825 -6.490 1.00 23.12 O ATOM 805 NE2 GLN A 47 3.400 14.068 -8.360 1.00 30.53 N ATOM 0 H GLN A 47 6.410 11.165 -5.005 1.00 22.31 H new ATOM 0 HA GLN A 47 7.204 13.899 -5.621 1.00 12.50 H new ATOM 0 HB2 GLN A 47 5.196 12.428 -6.528 1.00 52.34 H new ATOM 0 HB3 GLN A 47 4.400 12.955 -5.059 1.00 52.34 H new ATOM 0 HG2 GLN A 47 4.822 15.329 -5.707 1.00 23.05 H new ATOM 0 HG3 GLN A 47 5.559 14.775 -7.197 1.00 23.05 H new ATOM 0 HE21 GLN A 47 4.259 13.795 -8.838 1.00 30.53 H new ATOM 0 HE22 GLN A 47 2.506 14.018 -8.849 1.00 30.53 H new ATOM 814 N GLY A 48 6.569 12.977 -2.658 1.00 44.12 N ATOM 815 CA GLY A 48 6.457 13.400 -1.276 1.00 11.43 C ATOM 816 C GLY A 48 5.024 13.657 -0.866 1.00 41.44 C ATOM 817 O GLY A 48 4.746 14.585 -0.108 1.00 41.25 O ATOM 0 H GLY A 48 6.820 11.996 -2.784 1.00 44.12 H new ATOM 0 HA2 GLY A 48 6.886 12.635 -0.629 1.00 11.43 H new ATOM 0 HA3 GLY A 48 7.043 14.307 -1.128 1.00 11.43 H new ATOM 821 N LYS A 49 4.110 12.836 -1.363 1.00 20.24 N ATOM 822 CA LYS A 49 2.698 13.017 -1.056 1.00 44.12 C ATOM 823 C LYS A 49 2.036 11.718 -0.628 1.00 70.52 C ATOM 824 O LYS A 49 0.809 11.631 -0.562 1.00 73.41 O ATOM 825 CB LYS A 49 1.956 13.579 -2.254 1.00 74.31 C ATOM 826 CG LYS A 49 2.005 12.692 -3.486 1.00 54.44 C ATOM 827 CD LYS A 49 0.864 13.018 -4.431 1.00 51.11 C ATOM 828 CE LYS A 49 -0.475 12.626 -3.828 1.00 1.42 C ATOM 829 NZ LYS A 49 -1.618 13.172 -4.606 1.00 31.42 N ATOM 0 H LYS A 49 4.317 12.046 -1.974 1.00 20.24 H new ATOM 0 HA LYS A 49 2.646 13.721 -0.225 1.00 44.12 H new ATOM 0 HB2 LYS A 49 0.914 13.743 -1.978 1.00 74.31 H new ATOM 0 HB3 LYS A 49 2.376 14.553 -2.504 1.00 74.31 H new ATOM 0 HG2 LYS A 49 2.957 12.827 -3.999 1.00 54.44 H new ATOM 0 HG3 LYS A 49 1.949 11.645 -3.188 1.00 54.44 H new ATOM 0 HD2 LYS A 49 0.867 14.085 -4.655 1.00 51.11 H new ATOM 0 HD3 LYS A 49 1.009 12.493 -5.375 1.00 51.11 H new ATOM 0 HE2 LYS A 49 -0.550 11.539 -3.788 1.00 1.42 H new ATOM 0 HE3 LYS A 49 -0.530 12.988 -2.801 1.00 1.42 H new ATOM 0 HZ1 LYS A 49 -2.512 12.881 -4.161 1.00 31.42 H new ATOM 0 HZ2 LYS A 49 -1.562 14.210 -4.623 1.00 31.42 H new ATOM 0 HZ3 LYS A 49 -1.581 12.807 -5.579 1.00 31.42 H new ATOM 843 N LEU A 50 2.839 10.710 -0.350 1.00 24.53 N ATOM 844 CA LEU A 50 2.300 9.449 0.144 1.00 33.53 C ATOM 845 C LEU A 50 1.635 9.702 1.500 1.00 60.51 C ATOM 846 O LEU A 50 2.221 10.355 2.364 1.00 73.03 O ATOM 847 CB LEU A 50 3.441 8.427 0.291 1.00 75.02 C ATOM 848 CG LEU A 50 3.330 7.146 -0.546 1.00 11.25 C ATOM 849 CD1 LEU A 50 4.546 6.267 -0.319 1.00 13.34 C ATOM 850 CD2 LEU A 50 2.075 6.367 -0.208 1.00 41.14 C ATOM 0 H LEU A 50 3.853 10.733 -0.454 1.00 24.53 H new ATOM 0 HA LEU A 50 1.564 9.051 -0.554 1.00 33.53 H new ATOM 0 HB2 LEU A 50 4.377 8.922 0.033 1.00 75.02 H new ATOM 0 HB3 LEU A 50 3.510 8.143 1.341 1.00 75.02 H new ATOM 0 HG LEU A 50 3.278 7.441 -1.594 1.00 11.25 H new ATOM 0 HD11 LEU A 50 4.457 5.361 -0.918 1.00 13.34 H new ATOM 0 HD12 LEU A 50 5.446 6.808 -0.612 1.00 13.34 H new ATOM 0 HD13 LEU A 50 4.610 6.000 0.736 1.00 13.34 H new ATOM 0 HD21 LEU A 50 2.030 5.466 -0.820 1.00 41.14 H new ATOM 0 HD22 LEU A 50 2.092 6.089 0.846 1.00 41.14 H new ATOM 0 HD23 LEU A 50 1.199 6.985 -0.406 1.00 41.14 H new ATOM 862 N PRO A 51 0.433 9.148 1.723 1.00 32.11 N ATOM 863 CA PRO A 51 -0.322 9.363 2.955 1.00 63.31 C ATOM 864 C PRO A 51 0.312 8.704 4.164 1.00 1.11 C ATOM 865 O PRO A 51 0.796 7.570 4.100 1.00 61.02 O ATOM 866 CB PRO A 51 -1.690 8.734 2.671 1.00 31.12 C ATOM 867 CG PRO A 51 -1.740 8.552 1.195 1.00 30.52 C ATOM 868 CD PRO A 51 -0.322 8.346 0.763 1.00 65.04 C ATOM 0 HA PRO A 51 -0.367 10.424 3.202 1.00 63.31 H new ATOM 0 HB2 PRO A 51 -1.800 7.781 3.189 1.00 31.12 H new ATOM 0 HB3 PRO A 51 -2.498 9.379 3.015 1.00 31.12 H new ATOM 0 HG2 PRO A 51 -2.359 7.696 0.927 1.00 30.52 H new ATOM 0 HG3 PRO A 51 -2.175 9.425 0.708 1.00 30.52 H new ATOM 0 HD2 PRO A 51 -0.037 7.295 0.802 1.00 65.04 H new ATOM 0 HD3 PRO A 51 -0.159 8.682 -0.261 1.00 65.04 H new ATOM 876 N ASN A 52 0.292 9.430 5.265 1.00 74.01 N ATOM 877 CA ASN A 52 0.795 8.933 6.542 1.00 12.31 C ATOM 878 C ASN A 52 -0.121 7.842 7.077 1.00 54.23 C ATOM 879 O ASN A 52 0.315 6.921 7.762 1.00 35.02 O ATOM 880 CB ASN A 52 0.893 10.058 7.571 1.00 51.11 C ATOM 881 CG ASN A 52 1.902 11.124 7.197 1.00 23.44 C ATOM 882 OD1 ASN A 52 2.896 10.857 6.522 1.00 52.45 O ATOM 883 ND2 ASN A 52 1.662 12.342 7.652 1.00 1.11 N ATOM 0 H ASN A 52 -0.072 10.382 5.305 1.00 74.01 H new ATOM 0 HA ASN A 52 1.792 8.526 6.372 1.00 12.31 H new ATOM 0 HB2 ASN A 52 -0.087 10.520 7.689 1.00 51.11 H new ATOM 0 HB3 ASN A 52 1.164 9.634 8.538 1.00 51.11 H new ATOM 0 HD21 ASN A 52 2.312 13.100 7.447 1.00 1.11 H new ATOM 0 HD22 ASN A 52 0.827 12.523 8.208 1.00 1.11 H new ATOM 890 N ASP A 53 -1.395 7.960 6.754 1.00 72.21 N ATOM 891 CA ASP A 53 -2.382 6.967 7.147 1.00 4.33 C ATOM 892 C ASP A 53 -2.182 5.687 6.352 1.00 42.15 C ATOM 893 O ASP A 53 -2.128 4.597 6.911 1.00 14.11 O ATOM 894 CB ASP A 53 -3.786 7.519 6.921 1.00 3.44 C ATOM 895 CG ASP A 53 -4.873 6.492 7.147 1.00 74.12 C ATOM 896 OD1 ASP A 53 -5.308 6.325 8.306 1.00 64.31 O ATOM 897 OD2 ASP A 53 -5.315 5.869 6.161 1.00 73.02 O ATOM 0 H ASP A 53 -1.775 8.739 6.216 1.00 72.21 H new ATOM 0 HA ASP A 53 -2.258 6.739 8.206 1.00 4.33 H new ATOM 0 HB2 ASP A 53 -3.949 8.364 7.589 1.00 3.44 H new ATOM 0 HB3 ASP A 53 -3.860 7.899 5.902 1.00 3.44 H new ATOM 902 N ARG A 54 -2.041 5.839 5.045 1.00 62.30 N ATOM 903 CA ARG A 54 -1.851 4.702 4.159 1.00 13.41 C ATOM 904 C ARG A 54 -0.562 3.951 4.495 1.00 54.15 C ATOM 905 O ARG A 54 -0.551 2.723 4.530 1.00 62.25 O ATOM 906 CB ARG A 54 -1.840 5.169 2.703 1.00 24.21 C ATOM 907 CG ARG A 54 -1.976 4.041 1.696 1.00 51.32 C ATOM 908 CD ARG A 54 -2.041 4.576 0.274 1.00 61.00 C ATOM 909 NE ARG A 54 -3.354 4.368 -0.344 1.00 14.35 N ATOM 910 CZ ARG A 54 -4.317 5.292 -0.404 1.00 64.03 C ATOM 911 NH1 ARG A 54 -4.147 6.479 0.163 1.00 35.31 N ATOM 912 NH2 ARG A 54 -5.454 5.025 -1.033 1.00 61.54 N ATOM 0 H ARG A 54 -2.055 6.743 4.573 1.00 62.30 H new ATOM 0 HA ARG A 54 -2.683 4.012 4.301 1.00 13.41 H new ATOM 0 HB2 ARG A 54 -2.654 5.878 2.553 1.00 24.21 H new ATOM 0 HB3 ARG A 54 -0.911 5.705 2.510 1.00 24.21 H new ATOM 0 HG2 ARG A 54 -1.130 3.360 1.793 1.00 51.32 H new ATOM 0 HG3 ARG A 54 -2.876 3.464 1.912 1.00 51.32 H new ATOM 0 HD2 ARG A 54 -1.810 5.641 0.279 1.00 61.00 H new ATOM 0 HD3 ARG A 54 -1.277 4.087 -0.330 1.00 61.00 H new ATOM 0 HE ARG A 54 -3.545 3.455 -0.757 1.00 14.35 H new ATOM 0 HH11 ARG A 54 -3.276 6.692 0.649 1.00 35.31 H new ATOM 0 HH12 ARG A 54 -4.887 7.179 0.113 1.00 35.31 H new ATOM 0 HH21 ARG A 54 -5.593 4.114 -1.471 1.00 61.54 H new ATOM 0 HH22 ARG A 54 -6.189 5.730 -1.079 1.00 61.54 H new ATOM 926 N ARG A 55 0.517 4.688 4.758 1.00 33.42 N ATOM 927 CA ARG A 55 1.787 4.056 5.112 1.00 52.31 C ATOM 928 C ARG A 55 1.655 3.353 6.461 1.00 32.44 C ATOM 929 O ARG A 55 2.286 2.322 6.698 1.00 72.24 O ATOM 930 CB ARG A 55 2.936 5.075 5.175 1.00 22.03 C ATOM 931 CG ARG A 55 2.715 6.187 6.184 1.00 11.02 C ATOM 932 CD ARG A 55 3.866 7.178 6.225 1.00 43.23 C ATOM 933 NE ARG A 55 3.921 8.029 5.035 1.00 2.22 N ATOM 934 CZ ARG A 55 4.973 8.785 4.713 1.00 31.55 C ATOM 935 NH1 ARG A 55 6.059 8.765 5.478 1.00 41.51 N ATOM 936 NH2 ARG A 55 4.931 9.565 3.635 1.00 53.32 N ATOM 0 H ARG A 55 0.538 5.707 4.733 1.00 33.42 H new ATOM 0 HA ARG A 55 2.024 3.331 4.333 1.00 52.31 H new ATOM 0 HB2 ARG A 55 3.860 4.552 5.422 1.00 22.03 H new ATOM 0 HB3 ARG A 55 3.073 5.515 4.187 1.00 22.03 H new ATOM 0 HG2 ARG A 55 1.794 6.716 5.940 1.00 11.02 H new ATOM 0 HG3 ARG A 55 2.580 5.752 7.174 1.00 11.02 H new ATOM 0 HD2 ARG A 55 3.769 7.805 7.111 1.00 43.23 H new ATOM 0 HD3 ARG A 55 4.805 6.634 6.321 1.00 43.23 H new ATOM 0 HE ARG A 55 3.110 8.045 4.417 1.00 2.22 H new ATOM 0 HH11 ARG A 55 6.087 8.173 6.308 1.00 41.51 H new ATOM 0 HH12 ARG A 55 6.865 9.341 5.235 1.00 41.51 H new ATOM 0 HH21 ARG A 55 4.094 9.586 3.053 1.00 53.32 H new ATOM 0 HH22 ARG A 55 5.736 10.142 3.391 1.00 53.32 H new ATOM 950 N LEU A 56 0.818 3.909 7.336 1.00 4.44 N ATOM 951 CA LEU A 56 0.606 3.331 8.654 1.00 44.51 C ATOM 952 C LEU A 56 -0.163 2.022 8.537 1.00 40.54 C ATOM 953 O LEU A 56 0.112 1.061 9.255 1.00 3.50 O ATOM 954 CB LEU A 56 -0.154 4.311 9.554 1.00 0.31 C ATOM 955 CG LEU A 56 -0.149 3.963 11.045 1.00 40.23 C ATOM 956 CD1 LEU A 56 1.270 3.961 11.593 1.00 34.33 C ATOM 957 CD2 LEU A 56 -1.019 4.939 11.820 1.00 43.25 C ATOM 0 H LEU A 56 0.279 4.756 7.153 1.00 4.44 H new ATOM 0 HA LEU A 56 1.578 3.130 9.104 1.00 44.51 H new ATOM 0 HB2 LEU A 56 0.276 5.304 9.427 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -1.188 4.366 9.213 1.00 0.31 H new ATOM 0 HG LEU A 56 -0.561 2.961 11.165 1.00 40.23 H new ATOM 0 HD11 LEU A 56 1.250 3.711 12.654 1.00 34.33 H new ATOM 0 HD12 LEU A 56 1.866 3.222 11.057 1.00 34.33 H new ATOM 0 HD13 LEU A 56 1.712 4.948 11.461 1.00 34.33 H new ATOM 0 HD21 LEU A 56 -1.005 4.678 12.878 1.00 43.25 H new ATOM 0 HD22 LEU A 56 -0.635 5.951 11.691 1.00 43.25 H new ATOM 0 HD23 LEU A 56 -2.042 4.889 11.448 1.00 43.25 H new ATOM 969 N LEU A 57 -1.120 1.990 7.615 1.00 24.33 N ATOM 970 CA LEU A 57 -1.897 0.783 7.350 1.00 72.43 C ATOM 971 C LEU A 57 -0.982 -0.351 6.912 1.00 31.14 C ATOM 972 O LEU A 57 -1.174 -1.501 7.302 1.00 42.55 O ATOM 973 CB LEU A 57 -2.953 1.046 6.271 1.00 51.55 C ATOM 974 CG LEU A 57 -3.930 2.184 6.573 1.00 52.05 C ATOM 975 CD1 LEU A 57 -4.918 2.350 5.432 1.00 53.32 C ATOM 976 CD2 LEU A 57 -4.665 1.939 7.880 1.00 53.13 C ATOM 0 H LEU A 57 -1.377 2.790 7.036 1.00 24.33 H new ATOM 0 HA LEU A 57 -2.403 0.495 8.272 1.00 72.43 H new ATOM 0 HB2 LEU A 57 -2.443 1.267 5.333 1.00 51.55 H new ATOM 0 HB3 LEU A 57 -3.524 0.131 6.115 1.00 51.55 H new ATOM 0 HG LEU A 57 -3.356 3.105 6.676 1.00 52.05 H new ATOM 0 HD11 LEU A 57 -5.606 3.163 5.662 1.00 53.32 H new ATOM 0 HD12 LEU A 57 -4.378 2.580 4.514 1.00 53.32 H new ATOM 0 HD13 LEU A 57 -5.480 1.426 5.300 1.00 53.32 H new ATOM 0 HD21 LEU A 57 -5.353 2.763 8.071 1.00 53.13 H new ATOM 0 HD22 LEU A 57 -5.225 1.006 7.813 1.00 53.13 H new ATOM 0 HD23 LEU A 57 -3.945 1.872 8.695 1.00 53.13 H new ATOM 988 N LEU A 58 0.022 -0.012 6.111 1.00 51.33 N ATOM 989 CA LEU A 58 1.003 -0.989 5.659 1.00 53.22 C ATOM 990 C LEU A 58 1.775 -1.564 6.843 1.00 75.42 C ATOM 991 O LEU A 58 1.917 -2.779 6.973 1.00 63.22 O ATOM 992 CB LEU A 58 1.973 -0.361 4.652 1.00 24.32 C ATOM 993 CG LEU A 58 1.557 -0.454 3.177 1.00 41.12 C ATOM 994 CD1 LEU A 58 0.215 0.220 2.944 1.00 44.44 C ATOM 995 CD2 LEU A 58 2.627 0.165 2.286 1.00 71.21 C ATOM 0 H LEU A 58 0.177 0.934 5.761 1.00 51.33 H new ATOM 0 HA LEU A 58 0.467 -1.799 5.165 1.00 53.22 H new ATOM 0 HB2 LEU A 58 2.102 0.691 4.908 1.00 24.32 H new ATOM 0 HB3 LEU A 58 2.946 -0.839 4.766 1.00 24.32 H new ATOM 0 HG LEU A 58 1.453 -1.508 2.919 1.00 41.12 H new ATOM 0 HD11 LEU A 58 -0.055 0.139 1.891 1.00 44.44 H new ATOM 0 HD12 LEU A 58 -0.547 -0.267 3.552 1.00 44.44 H new ATOM 0 HD13 LEU A 58 0.283 1.272 3.221 1.00 44.44 H new ATOM 0 HD21 LEU A 58 2.319 0.092 1.243 1.00 71.21 H new ATOM 0 HD22 LEU A 58 2.761 1.213 2.552 1.00 71.21 H new ATOM 0 HD23 LEU A 58 3.568 -0.367 2.424 1.00 71.21 H new ATOM 1007 N ASP A 59 2.254 -0.694 7.719 1.00 23.21 N ATOM 1008 CA ASP A 59 2.997 -1.137 8.894 1.00 25.35 C ATOM 1009 C ASP A 59 2.118 -2.000 9.798 1.00 44.52 C ATOM 1010 O ASP A 59 2.584 -2.982 10.382 1.00 24.05 O ATOM 1011 CB ASP A 59 3.545 0.058 9.676 1.00 4.21 C ATOM 1012 CG ASP A 59 4.292 -0.370 10.927 1.00 54.41 C ATOM 1013 OD1 ASP A 59 5.442 -0.851 10.809 1.00 63.43 O ATOM 1014 OD2 ASP A 59 3.732 -0.235 12.033 1.00 54.41 O ATOM 0 H ASP A 59 2.144 0.317 7.642 1.00 23.21 H new ATOM 0 HA ASP A 59 3.838 -1.739 8.549 1.00 25.35 H new ATOM 0 HB2 ASP A 59 4.213 0.634 9.035 1.00 4.21 H new ATOM 0 HB3 ASP A 59 2.722 0.717 9.954 1.00 4.21 H new ATOM 1019 N LYS A 60 0.841 -1.643 9.885 1.00 54.44 N ATOM 1020 CA LYS A 60 -0.108 -2.367 10.714 1.00 74.04 C ATOM 1021 C LYS A 60 -0.372 -3.772 10.174 1.00 64.12 C ATOM 1022 O LYS A 60 -0.465 -4.729 10.947 1.00 52.34 O ATOM 1023 CB LYS A 60 -1.416 -1.584 10.827 1.00 64.31 C ATOM 1024 CG LYS A 60 -1.559 -0.828 12.139 1.00 61.33 C ATOM 1025 CD LYS A 60 -0.502 0.252 12.293 1.00 15.41 C ATOM 1026 CE LYS A 60 -0.533 0.865 13.683 1.00 44.34 C ATOM 1027 NZ LYS A 60 -0.152 -0.116 14.733 1.00 61.41 N ATOM 0 H LYS A 60 0.440 -0.849 9.386 1.00 54.44 H new ATOM 0 HA LYS A 60 0.330 -2.473 11.706 1.00 74.04 H new ATOM 0 HB2 LYS A 60 -1.479 -0.876 10.000 1.00 64.31 H new ATOM 0 HB3 LYS A 60 -2.253 -2.274 10.721 1.00 64.31 H new ATOM 0 HG2 LYS A 60 -2.549 -0.376 12.190 1.00 61.33 H new ATOM 0 HG3 LYS A 60 -1.485 -1.529 12.971 1.00 61.33 H new ATOM 0 HD2 LYS A 60 0.484 -0.172 12.103 1.00 15.41 H new ATOM 0 HD3 LYS A 60 -0.664 1.030 11.547 1.00 15.41 H new ATOM 0 HE2 LYS A 60 0.146 1.717 13.719 1.00 44.34 H new ATOM 0 HE3 LYS A 60 -1.533 1.246 13.889 1.00 44.34 H new ATOM 0 HZ1 LYS A 60 0.110 0.391 15.603 1.00 61.41 H new ATOM 0 HZ2 LYS A 60 -0.956 -0.746 14.928 1.00 61.41 H new ATOM 0 HZ3 LYS A 60 0.657 -0.680 14.404 1.00 61.41 H new ATOM 1041 N ILE A 61 -0.476 -3.908 8.854 1.00 35.41 N ATOM 1042 CA ILE A 61 -0.697 -5.222 8.258 1.00 11.22 C ATOM 1043 C ILE A 61 0.590 -6.041 8.255 1.00 35.43 C ATOM 1044 O ILE A 61 0.564 -7.257 8.050 1.00 31.41 O ATOM 1045 CB ILE A 61 -1.280 -5.149 6.828 1.00 23.03 C ATOM 1046 CG1 ILE A 61 -0.369 -4.339 5.901 1.00 11.53 C ATOM 1047 CG2 ILE A 61 -2.683 -4.558 6.863 1.00 21.30 C ATOM 1048 CD1 ILE A 61 -0.852 -4.280 4.467 1.00 13.15 C ATOM 0 H ILE A 61 -0.412 -3.139 8.187 1.00 35.41 H new ATOM 0 HA ILE A 61 -1.441 -5.716 8.883 1.00 11.22 H new ATOM 0 HB ILE A 61 -1.339 -6.162 6.429 1.00 23.03 H new ATOM 0 HG12 ILE A 61 -0.284 -3.323 6.288 1.00 11.53 H new ATOM 0 HG13 ILE A 61 0.631 -4.773 5.920 1.00 11.53 H new ATOM 0 HG21 ILE A 61 -3.084 -4.511 5.850 1.00 21.30 H new ATOM 0 HG22 ILE A 61 -3.327 -5.185 7.479 1.00 21.30 H new ATOM 0 HG23 ILE A 61 -2.644 -3.553 7.284 1.00 21.30 H new ATOM 0 HD11 ILE A 61 -0.155 -3.689 3.872 1.00 13.15 H new ATOM 0 HD12 ILE A 61 -0.910 -5.290 4.061 1.00 13.15 H new ATOM 0 HD13 ILE A 61 -1.839 -3.818 4.434 1.00 13.15 H new ATOM 1060 N GLY A 62 1.713 -5.374 8.498 1.00 52.20 N ATOM 1061 CA GLY A 62 2.968 -6.077 8.659 1.00 14.22 C ATOM 1062 C GLY A 62 3.941 -5.846 7.524 1.00 61.41 C ATOM 1063 O GLY A 62 4.864 -6.633 7.329 1.00 52.10 O ATOM 0 H GLY A 62 1.775 -4.360 8.586 1.00 52.20 H new ATOM 0 HA2 GLY A 62 3.433 -5.764 9.594 1.00 14.22 H new ATOM 0 HA3 GLY A 62 2.768 -7.145 8.744 1.00 14.22 H new ATOM 1067 N PHE A 63 3.741 -4.772 6.776 1.00 71.50 N ATOM 1068 CA PHE A 63 4.617 -4.451 5.658 1.00 62.21 C ATOM 1069 C PHE A 63 5.996 -4.056 6.156 1.00 52.12 C ATOM 1070 O PHE A 63 6.138 -3.233 7.063 1.00 35.42 O ATOM 1071 CB PHE A 63 4.010 -3.330 4.808 1.00 43.23 C ATOM 1072 CG PHE A 63 4.848 -2.922 3.625 1.00 11.34 C ATOM 1073 CD1 PHE A 63 4.883 -3.703 2.481 1.00 13.11 C ATOM 1074 CD2 PHE A 63 5.595 -1.754 3.656 1.00 13.55 C ATOM 1075 CE1 PHE A 63 5.647 -3.330 1.393 1.00 61.53 C ATOM 1076 CE2 PHE A 63 6.361 -1.375 2.569 1.00 13.40 C ATOM 1077 CZ PHE A 63 6.386 -2.164 1.436 1.00 40.32 C ATOM 0 H PHE A 63 2.981 -4.108 6.922 1.00 71.50 H new ATOM 0 HA PHE A 63 4.720 -5.339 5.035 1.00 62.21 H new ATOM 0 HB2 PHE A 63 3.031 -3.651 4.451 1.00 43.23 H new ATOM 0 HB3 PHE A 63 3.848 -2.458 5.441 1.00 43.23 H new ATOM 0 HD1 PHE A 63 4.306 -4.615 2.440 1.00 13.11 H new ATOM 0 HD2 PHE A 63 5.578 -1.133 4.540 1.00 13.55 H new ATOM 0 HE1 PHE A 63 5.667 -3.950 0.509 1.00 61.53 H new ATOM 0 HE2 PHE A 63 6.939 -0.463 2.606 1.00 13.40 H new ATOM 0 HZ PHE A 63 6.982 -1.870 0.585 1.00 40.32 H new ATOM 1087 N VAL A 64 7.002 -4.667 5.565 1.00 24.01 N ATOM 1088 CA VAL A 64 8.373 -4.400 5.921 1.00 30.42 C ATOM 1089 C VAL A 64 8.950 -3.335 4.993 1.00 73.02 C ATOM 1090 O VAL A 64 8.679 -3.335 3.792 1.00 63.14 O ATOM 1091 CB VAL A 64 9.210 -5.698 5.851 1.00 24.43 C ATOM 1092 CG1 VAL A 64 9.228 -6.274 4.443 1.00 22.44 C ATOM 1093 CG2 VAL A 64 10.622 -5.460 6.346 1.00 24.23 C ATOM 0 H VAL A 64 6.889 -5.361 4.826 1.00 24.01 H new ATOM 0 HA VAL A 64 8.409 -4.028 6.945 1.00 30.42 H new ATOM 0 HB VAL A 64 8.734 -6.429 6.505 1.00 24.43 H new ATOM 0 HG11 VAL A 64 9.825 -7.186 4.430 1.00 22.44 H new ATOM 0 HG12 VAL A 64 8.209 -6.503 4.131 1.00 22.44 H new ATOM 0 HG13 VAL A 64 9.662 -5.546 3.758 1.00 22.44 H new ATOM 0 HG21 VAL A 64 11.190 -6.389 6.286 1.00 24.23 H new ATOM 0 HG22 VAL A 64 11.101 -4.701 5.727 1.00 24.23 H new ATOM 0 HG23 VAL A 64 10.592 -5.119 7.381 1.00 24.23 H new