USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=9 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 Single : A 10 MET CE :methyl 145:sc= -2.5! (180deg=-5.51!) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.27 (180deg=1.19) USER MOD Single : A 12 ASN : amide:sc= -3.1! C(o=-3.1!,f=-5.4!) USER MOD Single : A 13 TYR OH : rot 130:sc= -0.326 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.13) USER MOD Single : A 18 SER OG : rot 180:sc= 0 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 33 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc=-0.00754 X(o=-0.0075,f=-0.039) USER MOD Single : A 40 THR OG1 : rot 81:sc= 1.1 USER MOD Single : A 41 GLN : amide:sc= 1.31 K(o=1.3,f=-5!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -4.36! C(o=-4.4!,f=-3.1!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.0223 X(o=-0.022,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0406) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.616 0.407 -3.443 1.00 40.23 N ATOM 124 CA TRP A 9 -9.608 0.753 -2.449 1.00 74.24 C ATOM 125 C TRP A 9 -9.678 -0.228 -1.286 1.00 74.44 C ATOM 126 O TRP A 9 -8.665 -0.784 -0.867 1.00 61.02 O ATOM 127 CB TRP A 9 -9.821 2.194 -1.963 1.00 42.12 C ATOM 128 CG TRP A 9 -9.008 2.586 -0.756 1.00 61.02 C ATOM 129 CD1 TRP A 9 -9.436 3.358 0.285 1.00 44.25 C ATOM 130 CD2 TRP A 9 -7.647 2.227 -0.452 1.00 3.14 C ATOM 131 NE1 TRP A 9 -8.435 3.503 1.212 1.00 40.04 N ATOM 132 CE2 TRP A 9 -7.328 2.818 0.787 1.00 1.43 C ATOM 133 CE3 TRP A 9 -6.670 1.462 -1.099 1.00 42.30 C ATOM 134 CZ2 TRP A 9 -6.078 2.672 1.385 1.00 10.22 C ATOM 135 CZ3 TRP A 9 -5.433 1.317 -0.502 1.00 14.04 C ATOM 136 CH2 TRP A 9 -5.145 1.919 0.728 1.00 21.42 C ATOM 0 HA TRP A 9 -8.617 0.689 -2.899 1.00 74.24 H new ATOM 0 HB2 TRP A 9 -9.583 2.876 -2.780 1.00 42.12 H new ATOM 0 HB3 TRP A 9 -10.877 2.331 -1.731 1.00 42.12 H new ATOM 0 HD1 TRP A 9 -10.421 3.792 0.367 1.00 44.25 H new ATOM 0 HE1 TRP A 9 -8.504 4.036 2.079 1.00 40.04 H new ATOM 0 HE3 TRP A 9 -6.880 0.993 -2.049 1.00 42.30 H new ATOM 0 HZ2 TRP A 9 -5.854 3.137 2.334 1.00 10.22 H new ATOM 0 HZ3 TRP A 9 -4.673 0.728 -0.994 1.00 14.04 H new ATOM 0 HH2 TRP A 9 -4.167 1.786 1.167 1.00 21.42 H new ATOM 147 N MET A 10 -10.883 -0.462 -0.790 1.00 31.12 N ATOM 148 CA MET A 10 -11.088 -1.433 0.277 1.00 72.53 C ATOM 149 C MET A 10 -10.660 -2.815 -0.195 1.00 0.20 C ATOM 150 O MET A 10 -10.034 -3.571 0.543 1.00 53.15 O ATOM 151 CB MET A 10 -12.556 -1.460 0.706 1.00 15.43 C ATOM 152 CG MET A 10 -13.072 -0.144 1.275 1.00 53.42 C ATOM 153 SD MET A 10 -12.501 0.194 2.958 1.00 33.21 S ATOM 154 CE MET A 10 -10.779 0.620 2.690 1.00 25.30 C ATOM 0 H MET A 10 -11.733 0.005 -1.107 1.00 31.12 H new ATOM 0 HA MET A 10 -10.482 -1.141 1.135 1.00 72.53 H new ATOM 0 HB2 MET A 10 -13.168 -1.734 -0.153 1.00 15.43 H new ATOM 0 HB3 MET A 10 -12.689 -2.242 1.454 1.00 15.43 H new ATOM 0 HG2 MET A 10 -12.758 0.671 0.624 1.00 53.42 H new ATOM 0 HG3 MET A 10 -14.162 -0.157 1.266 1.00 53.42 H new ATOM 0 HE1 MET A 10 -10.480 1.391 3.400 1.00 25.30 H new ATOM 0 HE2 MET A 10 -10.159 -0.265 2.833 1.00 25.30 H new ATOM 0 HE3 MET A 10 -10.650 0.993 1.674 1.00 25.30 H new ATOM 164 N LYS A 11 -10.990 -3.116 -1.444 1.00 73.14 N ATOM 165 CA LYS A 11 -10.618 -4.374 -2.072 1.00 12.01 C ATOM 166 C LYS A 11 -9.094 -4.505 -2.123 1.00 14.13 C ATOM 167 O LYS A 11 -8.537 -5.525 -1.718 1.00 51.35 O ATOM 168 CB LYS A 11 -11.214 -4.412 -3.481 1.00 74.24 C ATOM 169 CG LYS A 11 -11.588 -5.797 -3.979 1.00 33.23 C ATOM 170 CD LYS A 11 -10.560 -6.367 -4.945 1.00 1.32 C ATOM 171 CE LYS A 11 -9.405 -7.033 -4.223 1.00 13.40 C ATOM 172 NZ LYS A 11 -8.644 -7.942 -5.120 1.00 4.30 N ATOM 0 H LYS A 11 -11.524 -2.493 -2.050 1.00 73.14 H new ATOM 0 HA LYS A 11 -11.007 -5.211 -1.492 1.00 12.01 H new ATOM 0 HB2 LYS A 11 -12.103 -3.782 -3.501 1.00 74.24 H new ATOM 0 HB3 LYS A 11 -10.497 -3.973 -4.175 1.00 74.24 H new ATOM 0 HG2 LYS A 11 -11.693 -6.469 -3.128 1.00 33.23 H new ATOM 0 HG3 LYS A 11 -12.559 -5.752 -4.472 1.00 33.23 H new ATOM 0 HD2 LYS A 11 -11.043 -7.091 -5.601 1.00 1.32 H new ATOM 0 HD3 LYS A 11 -10.177 -5.568 -5.580 1.00 1.32 H new ATOM 0 HE2 LYS A 11 -8.736 -6.270 -3.826 1.00 13.40 H new ATOM 0 HE3 LYS A 11 -9.785 -7.597 -3.371 1.00 13.40 H new ATOM 0 HZ1 LYS A 11 -8.113 -8.630 -4.548 1.00 4.30 H new ATOM 0 HZ2 LYS A 11 -9.305 -8.447 -5.744 1.00 4.30 H new ATOM 0 HZ3 LYS A 11 -7.981 -7.386 -5.696 1.00 4.30 H new ATOM 186 N ASN A 12 -8.433 -3.460 -2.613 1.00 1.12 N ATOM 187 CA ASN A 12 -6.971 -3.412 -2.672 1.00 3.41 C ATOM 188 C ASN A 12 -6.369 -3.606 -1.294 1.00 4.50 C ATOM 189 O ASN A 12 -5.410 -4.356 -1.127 1.00 21.21 O ATOM 190 CB ASN A 12 -6.487 -2.075 -3.240 1.00 52.12 C ATOM 191 CG ASN A 12 -6.308 -2.090 -4.744 1.00 2.32 C ATOM 192 OD1 ASN A 12 -5.240 -2.426 -5.248 1.00 50.55 O ATOM 193 ND2 ASN A 12 -7.348 -1.716 -5.472 1.00 11.42 N ATOM 0 H ASN A 12 -8.891 -2.625 -2.979 1.00 1.12 H new ATOM 0 HA ASN A 12 -6.647 -4.220 -3.328 1.00 3.41 H new ATOM 0 HB2 ASN A 12 -7.201 -1.296 -2.974 1.00 52.12 H new ATOM 0 HB3 ASN A 12 -5.539 -1.811 -2.771 1.00 52.12 H new ATOM 0 HD21 ASN A 12 -7.279 -1.700 -6.490 1.00 11.42 H new ATOM 0 HD22 ASN A 12 -8.219 -1.444 -5.016 1.00 11.42 H new ATOM 200 N TYR A 13 -6.945 -2.930 -0.312 1.00 62.12 N ATOM 201 CA TYR A 13 -6.445 -2.985 1.048 1.00 74.03 C ATOM 202 C TYR A 13 -6.511 -4.410 1.586 1.00 74.03 C ATOM 203 O TYR A 13 -5.509 -4.944 2.052 1.00 65.22 O ATOM 204 CB TYR A 13 -7.245 -2.035 1.941 1.00 30.33 C ATOM 205 CG TYR A 13 -6.688 -1.911 3.341 1.00 73.43 C ATOM 206 CD1 TYR A 13 -5.446 -1.334 3.560 1.00 70.35 C ATOM 207 CD2 TYR A 13 -7.397 -2.377 4.439 1.00 21.45 C ATOM 208 CE1 TYR A 13 -4.926 -1.223 4.833 1.00 11.42 C ATOM 209 CE2 TYR A 13 -6.883 -2.270 5.718 1.00 33.52 C ATOM 210 CZ TYR A 13 -5.648 -1.692 5.908 1.00 41.11 C ATOM 211 OH TYR A 13 -5.129 -1.583 7.180 1.00 2.13 O ATOM 0 H TYR A 13 -7.764 -2.334 -0.435 1.00 62.12 H new ATOM 0 HA TYR A 13 -5.402 -2.669 1.049 1.00 74.03 H new ATOM 0 HB2 TYR A 13 -7.268 -1.048 1.479 1.00 30.33 H new ATOM 0 HB3 TYR A 13 -8.276 -2.385 1.998 1.00 30.33 H new ATOM 0 HD1 TYR A 13 -4.876 -0.965 2.720 1.00 70.35 H new ATOM 0 HD2 TYR A 13 -8.366 -2.831 4.292 1.00 21.45 H new ATOM 0 HE1 TYR A 13 -3.957 -0.770 4.986 1.00 11.42 H new ATOM 0 HE2 TYR A 13 -7.447 -2.638 6.563 1.00 33.52 H new ATOM 0 HH TYR A 13 -5.798 -1.182 7.773 1.00 2.13 H new ATOM 221 N GLU A 14 -7.683 -5.030 1.489 1.00 25.00 N ATOM 222 CA GLU A 14 -7.861 -6.400 1.964 1.00 24.51 C ATOM 223 C GLU A 14 -6.953 -7.361 1.200 1.00 54.31 C ATOM 224 O GLU A 14 -6.407 -8.306 1.776 1.00 60.54 O ATOM 225 CB GLU A 14 -9.319 -6.846 1.829 1.00 1.30 C ATOM 226 CG GLU A 14 -10.303 -5.982 2.603 1.00 62.42 C ATOM 227 CD GLU A 14 -9.953 -5.856 4.072 1.00 33.25 C ATOM 228 OE1 GLU A 14 -10.015 -6.873 4.799 1.00 2.11 O ATOM 229 OE2 GLU A 14 -9.618 -4.740 4.512 1.00 34.14 O ATOM 0 H GLU A 14 -8.521 -4.609 1.088 1.00 25.00 H new ATOM 0 HA GLU A 14 -7.588 -6.420 3.019 1.00 24.51 H new ATOM 0 HB2 GLU A 14 -9.595 -6.838 0.775 1.00 1.30 H new ATOM 0 HB3 GLU A 14 -9.407 -7.876 2.173 1.00 1.30 H new ATOM 0 HG2 GLU A 14 -10.335 -4.988 2.156 1.00 62.42 H new ATOM 0 HG3 GLU A 14 -11.303 -6.406 2.509 1.00 62.42 H new ATOM 236 N GLU A 15 -6.790 -7.112 -0.095 1.00 42.35 N ATOM 237 CA GLU A 15 -5.916 -7.924 -0.931 1.00 35.41 C ATOM 238 C GLU A 15 -4.464 -7.768 -0.480 1.00 54.12 C ATOM 239 O GLU A 15 -3.718 -8.744 -0.398 1.00 10.10 O ATOM 240 CB GLU A 15 -6.052 -7.504 -2.398 1.00 34.41 C ATOM 241 CG GLU A 15 -5.365 -8.442 -3.378 1.00 13.33 C ATOM 242 CD GLU A 15 -6.034 -9.800 -3.450 1.00 42.34 C ATOM 243 OE1 GLU A 15 -7.137 -9.889 -4.029 1.00 11.24 O ATOM 244 OE2 GLU A 15 -5.463 -10.786 -2.940 1.00 64.24 O ATOM 0 H GLU A 15 -7.255 -6.350 -0.589 1.00 42.35 H new ATOM 0 HA GLU A 15 -6.209 -8.969 -0.832 1.00 35.41 H new ATOM 0 HB2 GLU A 15 -7.111 -7.443 -2.651 1.00 34.41 H new ATOM 0 HB3 GLU A 15 -5.638 -6.503 -2.518 1.00 34.41 H new ATOM 0 HG2 GLU A 15 -5.364 -7.989 -4.369 1.00 13.33 H new ATOM 0 HG3 GLU A 15 -4.323 -8.569 -3.084 1.00 13.33 H new ATOM 251 N LEU A 16 -4.079 -6.533 -0.180 1.00 61.15 N ATOM 252 CA LEU A 16 -2.730 -6.236 0.272 1.00 22.31 C ATOM 253 C LEU A 16 -2.479 -6.828 1.656 1.00 2.22 C ATOM 254 O LEU A 16 -1.381 -7.297 1.942 1.00 34.14 O ATOM 255 CB LEU A 16 -2.493 -4.725 0.286 1.00 62.22 C ATOM 256 CG LEU A 16 -1.096 -4.295 0.732 1.00 54.33 C ATOM 257 CD1 LEU A 16 -0.041 -4.782 -0.250 1.00 33.34 C ATOM 258 CD2 LEU A 16 -1.031 -2.787 0.872 1.00 62.23 C ATOM 0 H LEU A 16 -4.689 -5.718 -0.243 1.00 61.15 H new ATOM 0 HA LEU A 16 -2.028 -6.692 -0.426 1.00 22.31 H new ATOM 0 HB2 LEU A 16 -2.675 -4.335 -0.715 1.00 62.22 H new ATOM 0 HB3 LEU A 16 -3.227 -4.263 0.946 1.00 62.22 H new ATOM 0 HG LEU A 16 -0.892 -4.747 1.703 1.00 54.33 H new ATOM 0 HD11 LEU A 16 0.945 -4.464 0.088 1.00 33.34 H new ATOM 0 HD12 LEU A 16 -0.072 -5.870 -0.307 1.00 33.34 H new ATOM 0 HD13 LEU A 16 -0.240 -4.361 -1.236 1.00 33.34 H new ATOM 0 HD21 LEU A 16 -0.031 -2.494 1.190 1.00 62.23 H new ATOM 0 HD22 LEU A 16 -1.257 -2.322 -0.088 1.00 62.23 H new ATOM 0 HD23 LEU A 16 -1.759 -2.459 1.614 1.00 62.23 H new ATOM 270 N LYS A 17 -3.496 -6.797 2.514 1.00 73.03 N ATOM 271 CA LYS A 17 -3.424 -7.475 3.807 1.00 52.44 C ATOM 272 C LYS A 17 -3.089 -8.937 3.591 1.00 62.23 C ATOM 273 O LYS A 17 -2.181 -9.488 4.215 1.00 63.51 O ATOM 274 CB LYS A 17 -4.761 -7.383 4.536 1.00 20.43 C ATOM 275 CG LYS A 17 -5.193 -5.971 4.863 1.00 53.42 C ATOM 276 CD LYS A 17 -6.651 -5.929 5.274 1.00 43.42 C ATOM 277 CE LYS A 17 -6.906 -6.706 6.554 1.00 41.43 C ATOM 278 NZ LYS A 17 -8.324 -6.609 6.992 1.00 54.41 N ATOM 0 H LYS A 17 -4.376 -6.312 2.339 1.00 73.03 H new ATOM 0 HA LYS A 17 -2.653 -6.993 4.408 1.00 52.44 H new ATOM 0 HB2 LYS A 17 -5.530 -7.853 3.923 1.00 20.43 H new ATOM 0 HB3 LYS A 17 -4.698 -7.955 5.462 1.00 20.43 H new ATOM 0 HG2 LYS A 17 -4.573 -5.575 5.667 1.00 53.42 H new ATOM 0 HG3 LYS A 17 -5.038 -5.330 3.996 1.00 53.42 H new ATOM 0 HD2 LYS A 17 -6.959 -4.892 5.412 1.00 43.42 H new ATOM 0 HD3 LYS A 17 -7.265 -6.340 4.473 1.00 43.42 H new ATOM 0 HE2 LYS A 17 -6.645 -7.753 6.401 1.00 41.43 H new ATOM 0 HE3 LYS A 17 -6.256 -6.328 7.343 1.00 41.43 H new ATOM 0 HZ1 LYS A 17 -8.466 -7.194 7.840 1.00 54.41 H new ATOM 0 HZ2 LYS A 17 -8.552 -5.619 7.212 1.00 54.41 H new ATOM 0 HZ3 LYS A 17 -8.946 -6.946 6.230 1.00 54.41 H new ATOM 292 N SER A 18 -3.847 -9.543 2.692 1.00 53.34 N ATOM 293 CA SER A 18 -3.635 -10.929 2.298 1.00 11.44 C ATOM 294 C SER A 18 -2.231 -11.118 1.711 1.00 74.53 C ATOM 295 O SER A 18 -1.554 -12.105 2.005 1.00 13.30 O ATOM 296 CB SER A 18 -4.712 -11.355 1.291 1.00 34.12 C ATOM 297 OG SER A 18 -4.656 -12.745 1.026 1.00 30.52 O ATOM 0 H SER A 18 -4.626 -9.090 2.214 1.00 53.34 H new ATOM 0 HA SER A 18 -3.714 -11.562 3.182 1.00 11.44 H new ATOM 0 HB2 SER A 18 -5.697 -11.097 1.680 1.00 34.12 H new ATOM 0 HB3 SER A 18 -4.581 -10.801 0.361 1.00 34.12 H new ATOM 0 HG SER A 18 -5.356 -12.984 0.383 1.00 30.52 H new ATOM 303 N PHE A 19 -1.780 -10.162 0.901 1.00 10.04 N ATOM 304 CA PHE A 19 -0.438 -10.221 0.343 1.00 70.22 C ATOM 305 C PHE A 19 0.611 -10.130 1.448 1.00 30.33 C ATOM 306 O PHE A 19 1.641 -10.796 1.396 1.00 62.43 O ATOM 307 CB PHE A 19 -0.238 -9.103 -0.676 1.00 50.53 C ATOM 308 CG PHE A 19 -0.134 -9.595 -2.089 1.00 25.01 C ATOM 309 CD1 PHE A 19 -1.270 -9.783 -2.857 1.00 73.54 C ATOM 310 CD2 PHE A 19 1.101 -9.868 -2.652 1.00 4.23 C ATOM 311 CE1 PHE A 19 -1.178 -10.236 -4.158 1.00 13.10 C ATOM 312 CE2 PHE A 19 1.201 -10.318 -3.955 1.00 2.02 C ATOM 313 CZ PHE A 19 0.058 -10.503 -4.710 1.00 32.14 C ATOM 0 H PHE A 19 -2.322 -9.345 0.620 1.00 10.04 H new ATOM 0 HA PHE A 19 -0.318 -11.179 -0.163 1.00 70.22 H new ATOM 0 HB2 PHE A 19 -1.070 -8.403 -0.604 1.00 50.53 H new ATOM 0 HB3 PHE A 19 0.667 -8.550 -0.424 1.00 50.53 H new ATOM 0 HD1 PHE A 19 -2.241 -9.573 -2.433 1.00 73.54 H new ATOM 0 HD2 PHE A 19 1.997 -9.728 -2.066 1.00 4.23 H new ATOM 0 HE1 PHE A 19 -2.074 -10.381 -4.744 1.00 13.10 H new ATOM 0 HE2 PHE A 19 2.171 -10.525 -4.383 1.00 2.02 H new ATOM 0 HZ PHE A 19 0.132 -10.855 -5.728 1.00 32.14 H new ATOM 323 N VAL A 20 0.339 -9.310 2.452 1.00 71.53 N ATOM 324 CA VAL A 20 1.236 -9.166 3.588 1.00 32.50 C ATOM 325 C VAL A 20 1.233 -10.388 4.502 1.00 41.50 C ATOM 326 O VAL A 20 2.288 -10.810 4.958 1.00 71.02 O ATOM 327 CB VAL A 20 0.930 -7.885 4.389 1.00 62.50 C ATOM 328 CG1 VAL A 20 1.556 -7.932 5.776 1.00 55.12 C ATOM 329 CG2 VAL A 20 1.466 -6.689 3.626 1.00 24.03 C ATOM 0 H VAL A 20 -0.500 -8.732 2.503 1.00 71.53 H new ATOM 0 HA VAL A 20 2.240 -9.081 3.173 1.00 32.50 H new ATOM 0 HB VAL A 20 -0.150 -7.803 4.514 1.00 62.50 H new ATOM 0 HG11 VAL A 20 1.320 -7.013 6.313 1.00 55.12 H new ATOM 0 HG12 VAL A 20 1.159 -8.786 6.326 1.00 55.12 H new ATOM 0 HG13 VAL A 20 2.638 -8.031 5.684 1.00 55.12 H new ATOM 0 HG21 VAL A 20 1.255 -5.777 4.184 1.00 24.03 H new ATOM 0 HG22 VAL A 20 2.543 -6.793 3.496 1.00 24.03 H new ATOM 0 HG23 VAL A 20 0.986 -6.636 2.649 1.00 24.03 H new ATOM 339 N ARG A 21 0.077 -10.979 4.759 1.00 45.12 N ATOM 340 CA ARG A 21 0.041 -12.166 5.611 1.00 54.11 C ATOM 341 C ARG A 21 0.777 -13.328 4.940 1.00 10.12 C ATOM 342 O ARG A 21 1.138 -14.307 5.591 1.00 20.44 O ATOM 343 CB ARG A 21 -1.403 -12.550 5.994 1.00 71.22 C ATOM 344 CG ARG A 21 -2.334 -12.870 4.831 1.00 0.20 C ATOM 345 CD ARG A 21 -2.145 -14.288 4.312 1.00 73.13 C ATOM 346 NE ARG A 21 -2.505 -15.296 5.307 1.00 72.11 N ATOM 347 CZ ARG A 21 -1.792 -16.394 5.553 1.00 52.03 C ATOM 348 NH1 ARG A 21 -0.631 -16.588 4.943 1.00 23.32 N ATOM 349 NH2 ARG A 21 -2.237 -17.290 6.427 1.00 55.44 N ATOM 0 H ARG A 21 -0.828 -10.671 4.403 1.00 45.12 H new ATOM 0 HA ARG A 21 0.559 -11.930 6.541 1.00 54.11 H new ATOM 0 HB2 ARG A 21 -1.366 -13.417 6.654 1.00 71.22 H new ATOM 0 HB3 ARG A 21 -1.837 -11.731 6.568 1.00 71.22 H new ATOM 0 HG2 ARG A 21 -3.368 -12.737 5.149 1.00 0.20 H new ATOM 0 HG3 ARG A 21 -2.156 -12.163 4.021 1.00 0.20 H new ATOM 0 HD2 ARG A 21 -2.753 -14.429 3.419 1.00 73.13 H new ATOM 0 HD3 ARG A 21 -1.106 -14.428 4.016 1.00 73.13 H new ATOM 0 HE ARG A 21 -3.357 -15.149 5.848 1.00 72.11 H new ATOM 0 HH11 ARG A 21 -0.280 -15.895 4.282 1.00 23.32 H new ATOM 0 HH12 ARG A 21 -0.089 -17.430 5.135 1.00 23.32 H new ATOM 0 HH21 ARG A 21 -3.123 -17.137 6.908 1.00 55.44 H new ATOM 0 HH22 ARG A 21 -1.693 -18.131 6.617 1.00 55.44 H new ATOM 363 N LYS A 22 0.994 -13.203 3.634 1.00 10.23 N ATOM 364 CA LYS A 22 1.745 -14.182 2.877 1.00 61.51 C ATOM 365 C LYS A 22 3.205 -13.752 2.687 1.00 71.50 C ATOM 366 O LYS A 22 4.120 -14.398 3.193 1.00 14.14 O ATOM 367 CB LYS A 22 1.084 -14.378 1.516 1.00 10.30 C ATOM 368 CG LYS A 22 -0.068 -15.368 1.525 1.00 3.31 C ATOM 369 CD LYS A 22 -0.716 -15.479 0.154 1.00 63.21 C ATOM 370 CE LYS A 22 -1.849 -16.492 0.153 1.00 31.14 C ATOM 371 NZ LYS A 22 -2.519 -16.580 -1.172 1.00 60.12 N ATOM 0 H LYS A 22 0.652 -12.419 3.078 1.00 10.23 H new ATOM 0 HA LYS A 22 1.745 -15.119 3.435 1.00 61.51 H new ATOM 0 HB2 LYS A 22 0.719 -13.415 1.159 1.00 10.30 H new ATOM 0 HB3 LYS A 22 1.836 -14.718 0.804 1.00 10.30 H new ATOM 0 HG2 LYS A 22 0.294 -16.347 1.838 1.00 3.31 H new ATOM 0 HG3 LYS A 22 -0.813 -15.055 2.257 1.00 3.31 H new ATOM 0 HD2 LYS A 22 -1.098 -14.504 -0.149 1.00 63.21 H new ATOM 0 HD3 LYS A 22 0.034 -15.770 -0.581 1.00 63.21 H new ATOM 0 HE2 LYS A 22 -1.459 -17.472 0.427 1.00 31.14 H new ATOM 0 HE3 LYS A 22 -2.582 -16.217 0.912 1.00 31.14 H new ATOM 0 HZ1 LYS A 22 -3.285 -17.282 -1.128 1.00 60.12 H new ATOM 0 HZ2 LYS A 22 -2.914 -15.652 -1.423 1.00 60.12 H new ATOM 0 HZ3 LYS A 22 -1.827 -16.868 -1.893 1.00 60.12 H new ATOM 385 N TYR A 23 3.419 -12.657 1.967 1.00 51.44 N ATOM 386 CA TYR A 23 4.769 -12.251 1.579 1.00 53.41 C ATOM 387 C TYR A 23 5.215 -10.982 2.306 1.00 51.45 C ATOM 388 O TYR A 23 6.364 -10.558 2.168 1.00 73.33 O ATOM 389 CB TYR A 23 4.832 -12.014 0.065 1.00 53.45 C ATOM 390 CG TYR A 23 4.128 -13.077 -0.752 1.00 43.20 C ATOM 391 CD1 TYR A 23 4.680 -14.340 -0.915 1.00 45.22 C ATOM 392 CD2 TYR A 23 2.907 -12.812 -1.361 1.00 31.21 C ATOM 393 CE1 TYR A 23 4.034 -15.310 -1.661 1.00 42.00 C ATOM 394 CE2 TYR A 23 2.256 -13.776 -2.106 1.00 11.41 C ATOM 395 CZ TYR A 23 2.821 -15.022 -2.253 1.00 4.11 C ATOM 396 OH TYR A 23 2.174 -15.984 -2.997 1.00 60.14 O ATOM 0 H TYR A 23 2.680 -12.035 1.640 1.00 51.44 H new ATOM 0 HA TYR A 23 5.444 -13.059 1.861 1.00 53.41 H new ATOM 0 HB2 TYR A 23 4.389 -11.044 -0.160 1.00 53.45 H new ATOM 0 HB3 TYR A 23 5.877 -11.966 -0.242 1.00 53.45 H new ATOM 0 HD1 TYR A 23 5.629 -14.569 -0.452 1.00 45.22 H new ATOM 0 HD2 TYR A 23 2.459 -11.835 -1.250 1.00 31.21 H new ATOM 0 HE1 TYR A 23 4.477 -16.288 -1.779 1.00 42.00 H new ATOM 0 HE2 TYR A 23 1.307 -13.553 -2.571 1.00 11.41 H new ATOM 0 HH TYR A 23 1.333 -15.619 -3.343 1.00 60.14 H new ATOM 406 N ARG A 24 4.299 -10.375 3.068 1.00 42.42 N ATOM 407 CA ARG A 24 4.565 -9.116 3.792 1.00 51.11 C ATOM 408 C ARG A 24 4.851 -7.982 2.816 1.00 44.35 C ATOM 409 O ARG A 24 5.299 -6.906 3.209 1.00 3.35 O ATOM 410 CB ARG A 24 5.745 -9.250 4.768 1.00 23.20 C ATOM 411 CG ARG A 24 5.457 -10.061 6.027 1.00 53.31 C ATOM 412 CD ARG A 24 5.092 -11.497 5.703 1.00 35.35 C ATOM 413 NE ARG A 24 5.360 -12.406 6.816 1.00 14.41 N ATOM 414 CZ ARG A 24 5.790 -13.661 6.673 1.00 35.44 C ATOM 415 NH1 ARG A 24 5.968 -14.175 5.461 1.00 34.21 N ATOM 416 NH2 ARG A 24 6.029 -14.407 7.741 1.00 34.04 N ATOM 0 H ARG A 24 3.355 -10.736 3.203 1.00 42.42 H new ATOM 0 HA ARG A 24 3.667 -8.890 4.367 1.00 51.11 H new ATOM 0 HB2 ARG A 24 6.581 -9.711 4.241 1.00 23.20 H new ATOM 0 HB3 ARG A 24 6.066 -8.251 5.064 1.00 23.20 H new ATOM 0 HG2 ARG A 24 6.332 -10.046 6.676 1.00 53.31 H new ATOM 0 HG3 ARG A 24 4.642 -9.595 6.580 1.00 53.31 H new ATOM 0 HD2 ARG A 24 4.035 -11.550 5.441 1.00 35.35 H new ATOM 0 HD3 ARG A 24 5.654 -11.823 4.828 1.00 35.35 H new ATOM 0 HE ARG A 24 5.209 -12.059 7.763 1.00 14.41 H new ATOM 0 HH11 ARG A 24 5.776 -13.610 4.634 1.00 34.21 H new ATOM 0 HH12 ARG A 24 6.297 -15.135 5.357 1.00 34.21 H new ATOM 0 HH21 ARG A 24 5.884 -14.022 8.675 1.00 34.04 H new ATOM 0 HH22 ARG A 24 6.358 -15.366 7.630 1.00 34.04 H new ATOM 430 N ARG A 25 4.561 -8.226 1.549 1.00 72.24 N ATOM 431 CA ARG A 25 4.931 -7.323 0.481 1.00 23.41 C ATOM 432 C ARG A 25 4.249 -7.774 -0.797 1.00 63.41 C ATOM 433 O ARG A 25 3.698 -8.873 -0.850 1.00 33.00 O ATOM 434 CB ARG A 25 6.448 -7.365 0.306 1.00 73.15 C ATOM 435 CG ARG A 25 7.034 -6.287 -0.584 1.00 3.23 C ATOM 436 CD ARG A 25 8.521 -6.530 -0.761 1.00 24.41 C ATOM 437 NE ARG A 25 9.201 -5.451 -1.473 1.00 64.15 N ATOM 438 CZ ARG A 25 10.479 -5.126 -1.264 1.00 4.35 C ATOM 439 NH1 ARG A 25 11.208 -5.811 -0.386 1.00 63.44 N ATOM 440 NH2 ARG A 25 11.040 -4.134 -1.942 1.00 32.05 N ATOM 0 H ARG A 25 4.061 -9.058 1.235 1.00 72.24 H new ATOM 0 HA ARG A 25 4.622 -6.304 0.716 1.00 23.41 H new ATOM 0 HB2 ARG A 25 6.912 -7.291 1.290 1.00 73.15 H new ATOM 0 HB3 ARG A 25 6.722 -8.338 -0.103 1.00 73.15 H new ATOM 0 HG2 ARG A 25 6.536 -6.291 -1.554 1.00 3.23 H new ATOM 0 HG3 ARG A 25 6.865 -5.305 -0.143 1.00 3.23 H new ATOM 0 HD2 ARG A 25 8.981 -6.656 0.219 1.00 24.41 H new ATOM 0 HD3 ARG A 25 8.668 -7.464 -1.304 1.00 24.41 H new ATOM 0 HE ARG A 25 8.673 -4.919 -2.165 1.00 64.15 H new ATOM 0 HH11 ARG A 25 10.791 -6.586 0.129 1.00 63.44 H new ATOM 0 HH12 ARG A 25 12.184 -5.561 -0.228 1.00 63.44 H new ATOM 0 HH21 ARG A 25 10.495 -3.613 -2.629 1.00 32.05 H new ATOM 0 HH22 ARG A 25 12.017 -3.892 -1.777 1.00 32.05 H new ATOM 454 N PHE A 26 4.290 -6.940 -1.818 1.00 30.01 N ATOM 455 CA PHE A 26 3.775 -7.316 -3.122 1.00 53.40 C ATOM 456 C PHE A 26 4.888 -7.225 -4.167 1.00 5.22 C ATOM 457 O PHE A 26 5.077 -6.198 -4.817 1.00 31.40 O ATOM 458 CB PHE A 26 2.545 -6.470 -3.511 1.00 33.32 C ATOM 459 CG PHE A 26 2.753 -4.973 -3.517 1.00 55.32 C ATOM 460 CD1 PHE A 26 2.918 -4.269 -2.333 1.00 71.22 C ATOM 461 CD2 PHE A 26 2.759 -4.272 -4.713 1.00 5.55 C ATOM 462 CE1 PHE A 26 3.086 -2.896 -2.347 1.00 34.32 C ATOM 463 CE2 PHE A 26 2.930 -2.902 -4.732 1.00 21.54 C ATOM 464 CZ PHE A 26 3.093 -2.213 -3.548 1.00 11.52 C ATOM 0 H PHE A 26 4.675 -5.997 -1.770 1.00 30.01 H new ATOM 0 HA PHE A 26 3.435 -8.351 -3.078 1.00 53.40 H new ATOM 0 HB2 PHE A 26 2.216 -6.776 -4.504 1.00 33.32 H new ATOM 0 HB3 PHE A 26 1.734 -6.703 -2.821 1.00 33.32 H new ATOM 0 HD1 PHE A 26 2.915 -4.798 -1.391 1.00 71.22 H new ATOM 0 HD2 PHE A 26 2.628 -4.805 -5.643 1.00 5.55 H new ATOM 0 HE1 PHE A 26 3.212 -2.358 -1.419 1.00 34.32 H new ATOM 0 HE2 PHE A 26 2.936 -2.371 -5.672 1.00 21.54 H new ATOM 0 HZ PHE A 26 3.226 -1.141 -3.560 1.00 11.52 H new ATOM 557 N ASN A 33 -4.851 -3.804 -10.104 1.00 34.35 N ATOM 558 CA ASN A 33 -5.088 -2.938 -8.956 1.00 73.21 C ATOM 559 C ASN A 33 -3.790 -2.684 -8.202 1.00 64.41 C ATOM 560 O ASN A 33 -3.376 -1.540 -8.022 1.00 21.11 O ATOM 561 CB ASN A 33 -6.103 -3.590 -8.013 1.00 60.42 C ATOM 562 CG ASN A 33 -7.435 -3.868 -8.674 1.00 71.12 C ATOM 563 OD1 ASN A 33 -7.872 -3.134 -9.557 1.00 32.21 O ATOM 564 ND2 ASN A 33 -8.077 -4.947 -8.264 1.00 41.33 N ATOM 0 HA ASN A 33 -5.481 -1.987 -9.316 1.00 73.21 H new ATOM 0 HB2 ASN A 33 -5.690 -4.525 -7.635 1.00 60.42 H new ATOM 0 HB3 ASN A 33 -6.260 -2.940 -7.152 1.00 60.42 H new ATOM 0 HD21 ASN A 33 -8.972 -5.198 -8.684 1.00 41.33 H new ATOM 0 HD22 ASN A 33 -7.678 -5.529 -7.528 1.00 41.33 H new ATOM 571 N LEU A 34 -3.135 -3.763 -7.788 1.00 2.12 N ATOM 572 CA LEU A 34 -1.868 -3.662 -7.076 1.00 14.55 C ATOM 573 C LEU A 34 -0.760 -3.233 -8.024 1.00 71.24 C ATOM 574 O LEU A 34 0.237 -2.638 -7.610 1.00 41.14 O ATOM 575 CB LEU A 34 -1.507 -4.995 -6.434 1.00 30.53 C ATOM 576 CG LEU A 34 -2.428 -5.451 -5.295 1.00 31.34 C ATOM 577 CD1 LEU A 34 -2.110 -6.879 -4.886 1.00 0.23 C ATOM 578 CD2 LEU A 34 -2.294 -4.529 -4.092 1.00 20.24 C ATOM 0 H LEU A 34 -3.462 -4.718 -7.934 1.00 2.12 H new ATOM 0 HA LEU A 34 -1.977 -2.911 -6.293 1.00 14.55 H new ATOM 0 HB2 LEU A 34 -1.507 -5.763 -7.208 1.00 30.53 H new ATOM 0 HB3 LEU A 34 -0.489 -4.930 -6.050 1.00 30.53 H new ATOM 0 HG LEU A 34 -3.455 -5.409 -5.658 1.00 31.34 H new ATOM 0 HD11 LEU A 34 -2.775 -7.182 -4.077 1.00 0.23 H new ATOM 0 HD12 LEU A 34 -2.251 -7.542 -5.740 1.00 0.23 H new ATOM 0 HD13 LEU A 34 -1.076 -6.939 -4.547 1.00 0.23 H new ATOM 0 HD21 LEU A 34 -2.956 -4.871 -3.296 1.00 20.24 H new ATOM 0 HD22 LEU A 34 -1.263 -4.541 -3.737 1.00 20.24 H new ATOM 0 HD23 LEU A 34 -2.567 -3.514 -4.380 1.00 20.24 H new ATOM 590 N GLY A 35 -0.930 -3.563 -9.296 1.00 74.35 N ATOM 591 CA GLY A 35 -0.013 -3.085 -10.307 1.00 42.45 C ATOM 592 C GLY A 35 -0.034 -1.576 -10.373 1.00 53.11 C ATOM 593 O GLY A 35 1.012 -0.928 -10.421 1.00 22.42 O ATOM 0 H GLY A 35 -1.686 -4.153 -9.645 1.00 74.35 H new ATOM 0 HA2 GLY A 35 0.996 -3.431 -10.083 1.00 42.45 H new ATOM 0 HA3 GLY A 35 -0.284 -3.501 -11.277 1.00 42.45 H new ATOM 597 N GLY A 36 -1.236 -1.021 -10.330 1.00 42.30 N ATOM 598 CA GLY A 36 -1.394 0.417 -10.337 1.00 63.10 C ATOM 599 C GLY A 36 -1.044 1.023 -8.994 1.00 43.44 C ATOM 600 O GLY A 36 -0.609 2.171 -8.922 1.00 10.44 O ATOM 0 H GLY A 36 -2.110 -1.546 -10.290 1.00 42.30 H new ATOM 0 HA2 GLY A 36 -0.758 0.850 -11.109 1.00 63.10 H new ATOM 0 HA3 GLY A 36 -2.423 0.669 -10.594 1.00 63.10 H new ATOM 604 N TRP A 37 -1.239 0.245 -7.932 1.00 32.03 N ATOM 605 CA TRP A 37 -0.829 0.646 -6.589 1.00 33.13 C ATOM 606 C TRP A 37 0.655 0.975 -6.588 1.00 44.24 C ATOM 607 O TRP A 37 1.076 2.039 -6.130 1.00 31.22 O ATOM 608 CB TRP A 37 -1.096 -0.481 -5.592 1.00 12.41 C ATOM 609 CG TRP A 37 -1.794 -0.021 -4.354 1.00 53.01 C ATOM 610 CD1 TRP A 37 -3.106 0.329 -4.254 1.00 14.31 C ATOM 611 CD2 TRP A 37 -1.230 0.136 -3.043 1.00 13.24 C ATOM 612 NE1 TRP A 37 -3.394 0.706 -2.970 1.00 64.22 N ATOM 613 CE2 TRP A 37 -2.262 0.588 -2.203 1.00 1.21 C ATOM 614 CE3 TRP A 37 0.045 -0.060 -2.494 1.00 32.11 C ATOM 615 CZ2 TRP A 37 -2.063 0.843 -0.848 1.00 42.13 C ATOM 616 CZ3 TRP A 37 0.237 0.191 -1.150 1.00 13.31 C ATOM 617 CH2 TRP A 37 -0.811 0.639 -0.340 1.00 22.35 C ATOM 0 H TRP A 37 -1.682 -0.673 -7.977 1.00 32.03 H new ATOM 0 HA TRP A 37 -1.404 1.524 -6.295 1.00 33.13 H new ATOM 0 HB2 TRP A 37 -1.698 -1.250 -6.076 1.00 12.41 H new ATOM 0 HB3 TRP A 37 -0.149 -0.945 -5.316 1.00 12.41 H new ATOM 0 HD1 TRP A 37 -3.815 0.312 -5.068 1.00 14.31 H new ATOM 0 HE1 TRP A 37 -4.304 1.024 -2.637 1.00 64.22 H new ATOM 0 HE3 TRP A 37 0.863 -0.401 -3.112 1.00 32.11 H new ATOM 0 HZ2 TRP A 37 -2.871 1.190 -0.221 1.00 42.13 H new ATOM 0 HZ3 TRP A 37 1.214 0.039 -0.716 1.00 13.31 H new ATOM 0 HH2 TRP A 37 -0.627 0.827 0.707 1.00 22.35 H new ATOM 628 N CYS A 38 1.439 0.050 -7.129 1.00 61.23 N ATOM 629 CA CYS A 38 2.881 0.217 -7.205 1.00 44.12 C ATOM 630 C CYS A 38 3.251 1.390 -8.114 1.00 5.32 C ATOM 631 O CYS A 38 4.147 2.164 -7.793 1.00 11.04 O ATOM 632 CB CYS A 38 3.535 -1.071 -7.711 1.00 73.24 C ATOM 633 SG CYS A 38 5.343 -1.039 -7.696 1.00 23.30 S ATOM 0 H CYS A 38 1.096 -0.826 -7.522 1.00 61.23 H new ATOM 0 HA CYS A 38 3.252 0.434 -6.203 1.00 44.12 H new ATOM 0 HB2 CYS A 38 3.192 -1.904 -7.098 1.00 73.24 H new ATOM 0 HB3 CYS A 38 3.194 -1.263 -8.729 1.00 73.24 H new ATOM 0 HG CYS A 38 5.801 -2.172 -8.139 1.00 23.30 H new ATOM 639 N HIS A 39 2.543 1.530 -9.234 1.00 74.23 N ATOM 640 CA HIS A 39 2.865 2.560 -10.226 1.00 14.10 C ATOM 641 C HIS A 39 2.500 3.959 -9.735 1.00 34.24 C ATOM 642 O HIS A 39 3.343 4.856 -9.714 1.00 33.31 O ATOM 643 CB HIS A 39 2.136 2.286 -11.546 1.00 24.41 C ATOM 644 CG HIS A 39 2.599 1.057 -12.265 1.00 60.05 C ATOM 645 ND1 HIS A 39 1.777 0.317 -13.086 1.00 21.55 N ATOM 646 CD2 HIS A 39 3.805 0.441 -12.291 1.00 41.54 C ATOM 647 CE1 HIS A 39 2.453 -0.699 -13.583 1.00 34.22 C ATOM 648 NE2 HIS A 39 3.684 -0.646 -13.117 1.00 32.22 N ATOM 0 H HIS A 39 1.744 0.945 -9.479 1.00 74.23 H new ATOM 0 HA HIS A 39 3.943 2.520 -10.384 1.00 14.10 H new ATOM 0 HB2 HIS A 39 1.069 2.194 -11.345 1.00 24.41 H new ATOM 0 HB3 HIS A 39 2.264 3.146 -12.203 1.00 24.41 H new ATOM 0 HD2 HIS A 39 4.694 0.748 -11.761 1.00 41.54 H new ATOM 0 HE1 HIS A 39 2.064 -1.448 -14.257 1.00 34.22 H new ATOM 0 HE2 HIS A 39 4.428 -1.308 -13.336 1.00 32.22 H new ATOM 657 N THR A 40 1.247 4.138 -9.342 1.00 25.40 N ATOM 658 CA THR A 40 0.739 5.451 -8.966 1.00 12.50 C ATOM 659 C THR A 40 1.457 5.986 -7.729 1.00 75.02 C ATOM 660 O THR A 40 1.804 7.169 -7.655 1.00 14.23 O ATOM 661 CB THR A 40 -0.777 5.392 -8.693 1.00 43.32 C ATOM 662 OG1 THR A 40 -1.432 4.662 -9.742 1.00 42.14 O ATOM 663 CG2 THR A 40 -1.368 6.792 -8.596 1.00 43.12 C ATOM 0 H THR A 40 0.560 3.387 -9.275 1.00 25.40 H new ATOM 0 HA THR A 40 0.928 6.126 -9.801 1.00 12.50 H new ATOM 0 HB THR A 40 -0.934 4.885 -7.741 1.00 43.32 H new ATOM 0 HG1 THR A 40 -1.337 3.700 -9.580 1.00 42.14 H new ATOM 0 HG21 THR A 40 -2.439 6.722 -8.403 1.00 43.12 H new ATOM 0 HG22 THR A 40 -0.887 7.334 -7.782 1.00 43.12 H new ATOM 0 HG23 THR A 40 -1.202 7.323 -9.533 1.00 43.12 H new ATOM 671 N GLN A 41 1.705 5.105 -6.773 1.00 30.13 N ATOM 672 CA GLN A 41 2.325 5.505 -5.522 1.00 12.01 C ATOM 673 C GLN A 41 3.845 5.555 -5.637 1.00 13.45 C ATOM 674 O GLN A 41 4.520 6.091 -4.758 1.00 10.12 O ATOM 675 CB GLN A 41 1.884 4.574 -4.401 1.00 3.40 C ATOM 676 CG GLN A 41 0.533 4.960 -3.826 1.00 22.31 C ATOM 677 CD GLN A 41 -0.262 3.769 -3.354 1.00 3.11 C ATOM 678 OE1 GLN A 41 -0.123 3.325 -2.217 1.00 24.12 O ATOM 679 NE2 GLN A 41 -1.130 3.266 -4.210 1.00 43.54 N ATOM 0 H GLN A 41 1.487 4.111 -6.840 1.00 30.13 H new ATOM 0 HA GLN A 41 1.994 6.516 -5.285 1.00 12.01 H new ATOM 0 HB2 GLN A 41 1.837 3.552 -4.778 1.00 3.40 H new ATOM 0 HB3 GLN A 41 2.631 4.586 -3.607 1.00 3.40 H new ATOM 0 HG2 GLN A 41 0.681 5.646 -2.992 1.00 22.31 H new ATOM 0 HG3 GLN A 41 -0.039 5.496 -4.583 1.00 22.31 H new ATOM 0 HE21 GLN A 41 -1.214 3.665 -5.145 1.00 43.54 H new ATOM 0 HE22 GLN A 41 -1.718 2.478 -3.937 1.00 43.54 H new ATOM 688 N ARG A 42 4.371 5.020 -6.736 1.00 12.33 N ATOM 689 CA ARG A 42 5.801 5.097 -7.032 1.00 41.22 C ATOM 690 C ARG A 42 6.203 6.555 -7.193 1.00 74.32 C ATOM 691 O ARG A 42 7.294 6.976 -6.808 1.00 71.42 O ATOM 692 CB ARG A 42 6.106 4.347 -8.328 1.00 3.41 C ATOM 693 CG ARG A 42 7.578 4.060 -8.562 1.00 62.05 C ATOM 694 CD ARG A 42 8.071 2.960 -7.640 1.00 12.42 C ATOM 695 NE ARG A 42 9.360 2.427 -8.069 1.00 31.54 N ATOM 696 CZ ARG A 42 9.566 1.155 -8.417 1.00 23.14 C ATOM 697 NH1 ARG A 42 8.572 0.275 -8.379 1.00 32.33 N ATOM 698 NH2 ARG A 42 10.767 0.762 -8.815 1.00 74.21 N ATOM 0 H ARG A 42 3.825 4.525 -7.441 1.00 12.33 H new ATOM 0 HA ARG A 42 6.361 4.645 -6.213 1.00 41.22 H new ATOM 0 HB2 ARG A 42 5.562 3.403 -8.322 1.00 3.41 H new ATOM 0 HB3 ARG A 42 5.725 4.929 -9.167 1.00 3.41 H new ATOM 0 HG2 ARG A 42 7.734 3.767 -9.600 1.00 62.05 H new ATOM 0 HG3 ARG A 42 8.160 4.967 -8.396 1.00 62.05 H new ATOM 0 HD2 ARG A 42 8.158 3.349 -6.625 1.00 12.42 H new ATOM 0 HD3 ARG A 42 7.337 2.155 -7.611 1.00 12.42 H new ATOM 0 HE ARG A 42 10.154 3.067 -8.105 1.00 31.54 H new ATOM 0 HH11 ARG A 42 7.642 0.569 -8.082 1.00 32.33 H new ATOM 0 HH12 ARG A 42 8.739 -0.695 -8.647 1.00 32.33 H new ATOM 0 HH21 ARG A 42 11.535 1.432 -8.856 1.00 74.21 H new ATOM 0 HH22 ARG A 42 10.923 -0.210 -9.081 1.00 74.21 H new ATOM 712 N LYS A 43 5.291 7.311 -7.774 1.00 41.20 N ATOM 713 CA LYS A 43 5.470 8.733 -7.987 1.00 40.14 C ATOM 714 C LYS A 43 5.334 9.510 -6.673 1.00 11.25 C ATOM 715 O LYS A 43 6.228 10.267 -6.291 1.00 75.25 O ATOM 716 CB LYS A 43 4.438 9.207 -9.013 1.00 21.21 C ATOM 717 CG LYS A 43 4.272 10.706 -9.092 1.00 54.24 C ATOM 718 CD LYS A 43 3.248 11.076 -10.145 1.00 10.12 C ATOM 719 CE LYS A 43 2.880 12.538 -10.047 1.00 3.21 C ATOM 720 NZ LYS A 43 2.153 13.015 -11.251 1.00 21.25 N ATOM 0 H LYS A 43 4.399 6.952 -8.114 1.00 41.20 H new ATOM 0 HA LYS A 43 6.475 8.920 -8.366 1.00 40.14 H new ATOM 0 HB2 LYS A 43 4.725 8.834 -9.996 1.00 21.21 H new ATOM 0 HB3 LYS A 43 3.474 8.760 -8.772 1.00 21.21 H new ATOM 0 HG2 LYS A 43 3.960 11.094 -8.122 1.00 54.24 H new ATOM 0 HG3 LYS A 43 5.229 11.171 -9.329 1.00 54.24 H new ATOM 0 HD2 LYS A 43 3.647 10.863 -11.137 1.00 10.12 H new ATOM 0 HD3 LYS A 43 2.355 10.463 -10.022 1.00 10.12 H new ATOM 0 HE2 LYS A 43 2.261 12.697 -9.164 1.00 3.21 H new ATOM 0 HE3 LYS A 43 3.785 13.131 -9.912 1.00 3.21 H new ATOM 0 HZ1 LYS A 43 1.921 14.023 -11.140 1.00 21.25 H new ATOM 0 HZ2 LYS A 43 2.753 12.889 -12.091 1.00 21.25 H new ATOM 0 HZ3 LYS A 43 1.276 12.468 -11.366 1.00 21.25 H new ATOM 734 N MET A 44 4.213 9.306 -5.989 1.00 20.31 N ATOM 735 CA MET A 44 3.913 10.000 -4.733 1.00 14.22 C ATOM 736 C MET A 44 4.988 9.763 -3.678 1.00 63.20 C ATOM 737 O MET A 44 5.318 10.670 -2.926 1.00 22.21 O ATOM 738 CB MET A 44 2.562 9.538 -4.183 1.00 61.23 C ATOM 739 CG MET A 44 1.470 9.499 -5.230 1.00 12.42 C ATOM 740 SD MET A 44 1.322 11.053 -6.123 1.00 71.23 S ATOM 741 CE MET A 44 0.379 10.498 -7.532 1.00 44.34 C ATOM 0 H MET A 44 3.485 8.656 -6.286 1.00 20.31 H new ATOM 0 HA MET A 44 3.882 11.067 -4.956 1.00 14.22 H new ATOM 0 HB2 MET A 44 2.675 8.545 -3.749 1.00 61.23 H new ATOM 0 HB3 MET A 44 2.259 10.206 -3.377 1.00 61.23 H new ATOM 0 HG2 MET A 44 1.676 8.695 -5.937 1.00 12.42 H new ATOM 0 HG3 MET A 44 0.519 9.266 -4.751 1.00 12.42 H new ATOM 0 HE1 MET A 44 0.193 11.339 -8.199 1.00 44.34 H new ATOM 0 HE2 MET A 44 0.939 9.729 -8.065 1.00 44.34 H new ATOM 0 HE3 MET A 44 -0.572 10.086 -7.194 1.00 44.34 H new ATOM 751 N ARG A 45 5.524 8.548 -3.610 1.00 3.12 N ATOM 752 CA ARG A 45 6.557 8.239 -2.615 1.00 75.33 C ATOM 753 C ARG A 45 7.829 9.043 -2.882 1.00 74.54 C ATOM 754 O ARG A 45 8.551 9.412 -1.957 1.00 23.32 O ATOM 755 CB ARG A 45 6.889 6.742 -2.585 1.00 62.41 C ATOM 756 CG ARG A 45 7.439 6.190 -3.890 1.00 41.04 C ATOM 757 CD ARG A 45 8.063 4.815 -3.703 1.00 74.13 C ATOM 758 NE ARG A 45 9.434 4.904 -3.203 1.00 32.12 N ATOM 759 CZ ARG A 45 10.010 4.008 -2.405 1.00 42.40 C ATOM 760 NH1 ARG A 45 9.324 2.966 -1.944 1.00 73.44 N ATOM 761 NH2 ARG A 45 11.283 4.162 -2.065 1.00 50.31 N ATOM 0 H ARG A 45 5.269 7.770 -4.219 1.00 3.12 H new ATOM 0 HA ARG A 45 6.154 8.519 -1.641 1.00 75.33 H new ATOM 0 HB2 ARG A 45 7.616 6.560 -1.794 1.00 62.41 H new ATOM 0 HB3 ARG A 45 5.987 6.188 -2.323 1.00 62.41 H new ATOM 0 HG2 ARG A 45 6.637 6.128 -4.625 1.00 41.04 H new ATOM 0 HG3 ARG A 45 8.185 6.877 -4.289 1.00 41.04 H new ATOM 0 HD2 ARG A 45 7.459 4.234 -3.006 1.00 74.13 H new ATOM 0 HD3 ARG A 45 8.057 4.281 -4.653 1.00 74.13 H new ATOM 0 HE ARG A 45 9.989 5.711 -3.486 1.00 32.12 H new ATOM 0 HH11 ARG A 45 8.344 2.846 -2.201 1.00 73.44 H new ATOM 0 HH12 ARG A 45 9.778 2.287 -1.333 1.00 73.44 H new ATOM 0 HH21 ARG A 45 11.811 4.962 -2.415 1.00 50.31 H new ATOM 0 HH22 ARG A 45 11.734 3.481 -1.454 1.00 50.31 H new ATOM 775 N LYS A 46 8.091 9.307 -4.154 1.00 24.44 N ATOM 776 CA LYS A 46 9.245 10.101 -4.557 1.00 42.10 C ATOM 777 C LYS A 46 8.979 11.575 -4.263 1.00 4.13 C ATOM 778 O LYS A 46 9.832 12.288 -3.736 1.00 34.21 O ATOM 779 CB LYS A 46 9.524 9.887 -6.055 1.00 4.42 C ATOM 780 CG LYS A 46 10.831 10.492 -6.555 1.00 51.41 C ATOM 781 CD LYS A 46 10.709 11.978 -6.876 1.00 24.42 C ATOM 782 CE LYS A 46 9.780 12.235 -8.055 1.00 22.23 C ATOM 783 NZ LYS A 46 9.745 13.676 -8.433 1.00 64.25 N ATOM 0 H LYS A 46 7.516 8.981 -4.931 1.00 24.44 H new ATOM 0 HA LYS A 46 10.123 9.786 -3.993 1.00 42.10 H new ATOM 0 HB2 LYS A 46 9.534 8.816 -6.259 1.00 4.42 H new ATOM 0 HB3 LYS A 46 8.700 10.313 -6.628 1.00 4.42 H new ATOM 0 HG2 LYS A 46 11.604 10.350 -5.800 1.00 51.41 H new ATOM 0 HG3 LYS A 46 11.156 9.957 -7.448 1.00 51.41 H new ATOM 0 HD2 LYS A 46 10.337 12.508 -5.999 1.00 24.42 H new ATOM 0 HD3 LYS A 46 11.696 12.383 -7.098 1.00 24.42 H new ATOM 0 HE2 LYS A 46 10.107 11.644 -8.910 1.00 22.23 H new ATOM 0 HE3 LYS A 46 8.773 11.902 -7.803 1.00 22.23 H new ATOM 0 HZ1 LYS A 46 9.101 13.808 -9.239 1.00 64.25 H new ATOM 0 HZ2 LYS A 46 9.409 14.239 -7.626 1.00 64.25 H new ATOM 0 HZ3 LYS A 46 10.701 13.989 -8.698 1.00 64.25 H new ATOM 797 N GLN A 47 7.772 12.006 -4.599 1.00 41.43 N ATOM 798 CA GLN A 47 7.364 13.394 -4.438 1.00 22.31 C ATOM 799 C GLN A 47 7.142 13.754 -2.971 1.00 11.53 C ATOM 800 O GLN A 47 7.356 14.896 -2.557 1.00 21.42 O ATOM 801 CB GLN A 47 6.082 13.643 -5.233 1.00 30.23 C ATOM 802 CG GLN A 47 6.280 13.581 -6.736 1.00 2.11 C ATOM 803 CD GLN A 47 5.030 13.944 -7.513 1.00 60.34 C ATOM 804 OE1 GLN A 47 5.108 14.471 -8.619 1.00 31.33 O ATOM 805 NE2 GLN A 47 3.870 13.661 -6.939 1.00 72.22 N ATOM 0 H GLN A 47 7.048 11.404 -4.991 1.00 41.43 H new ATOM 0 HA GLN A 47 8.167 14.027 -4.815 1.00 22.31 H new ATOM 0 HB2 GLN A 47 5.335 12.905 -4.942 1.00 30.23 H new ATOM 0 HB3 GLN A 47 5.683 14.622 -4.967 1.00 30.23 H new ATOM 0 HG2 GLN A 47 7.086 14.258 -7.019 1.00 2.11 H new ATOM 0 HG3 GLN A 47 6.595 12.575 -7.014 1.00 2.11 H new ATOM 0 HE21 GLN A 47 3.850 13.223 -6.018 1.00 72.22 H new ATOM 0 HE22 GLN A 47 2.997 13.881 -7.418 1.00 72.22 H new ATOM 814 N GLY A 48 6.736 12.772 -2.184 1.00 1.33 N ATOM 815 CA GLY A 48 6.326 13.037 -0.822 1.00 60.13 C ATOM 816 C GLY A 48 4.853 13.384 -0.769 1.00 74.34 C ATOM 817 O GLY A 48 4.406 14.147 0.086 1.00 11.31 O ATOM 0 H GLY A 48 6.683 11.793 -2.465 1.00 1.33 H new ATOM 0 HA2 GLY A 48 6.522 12.163 -0.200 1.00 60.13 H new ATOM 0 HA3 GLY A 48 6.914 13.858 -0.412 1.00 60.13 H new ATOM 821 N LYS A 49 4.102 12.813 -1.702 1.00 3.14 N ATOM 822 CA LYS A 49 2.678 13.082 -1.827 1.00 32.31 C ATOM 823 C LYS A 49 1.876 11.939 -1.245 1.00 74.34 C ATOM 824 O LYS A 49 0.654 12.023 -1.120 1.00 45.42 O ATOM 825 CB LYS A 49 2.295 13.268 -3.294 1.00 23.40 C ATOM 826 CG LYS A 49 2.977 14.443 -3.978 1.00 51.21 C ATOM 827 CD LYS A 49 2.349 15.776 -3.607 1.00 40.45 C ATOM 828 CE LYS A 49 2.661 16.189 -2.176 1.00 71.13 C ATOM 829 NZ LYS A 49 2.010 17.473 -1.808 1.00 62.32 N ATOM 0 H LYS A 49 4.463 12.153 -2.391 1.00 3.14 H new ATOM 0 HA LYS A 49 2.456 13.998 -1.279 1.00 32.31 H new ATOM 0 HB2 LYS A 49 2.538 12.356 -3.839 1.00 23.40 H new ATOM 0 HB3 LYS A 49 1.215 13.401 -3.361 1.00 23.40 H new ATOM 0 HG2 LYS A 49 4.033 14.454 -3.707 1.00 51.21 H new ATOM 0 HG3 LYS A 49 2.927 14.309 -5.059 1.00 51.21 H new ATOM 0 HD2 LYS A 49 2.708 16.546 -4.290 1.00 40.45 H new ATOM 0 HD3 LYS A 49 1.269 15.713 -3.736 1.00 40.45 H new ATOM 0 HE2 LYS A 49 2.329 15.407 -1.493 1.00 71.13 H new ATOM 0 HE3 LYS A 49 3.740 16.282 -2.054 1.00 71.13 H new ATOM 0 HZ1 LYS A 49 2.250 17.715 -0.825 1.00 62.32 H new ATOM 0 HZ2 LYS A 49 2.345 18.226 -2.442 1.00 62.32 H new ATOM 0 HZ3 LYS A 49 0.978 17.378 -1.899 1.00 62.32 H new ATOM 843 N LEU A 50 2.572 10.867 -0.906 1.00 74.51 N ATOM 844 CA LEU A 50 1.933 9.702 -0.332 1.00 42.00 C ATOM 845 C LEU A 50 1.308 10.073 1.012 1.00 23.43 C ATOM 846 O LEU A 50 1.910 10.811 1.793 1.00 32.34 O ATOM 847 CB LEU A 50 2.985 8.597 -0.155 1.00 13.33 C ATOM 848 CG LEU A 50 2.856 7.390 -1.083 1.00 52.42 C ATOM 849 CD1 LEU A 50 3.957 6.388 -0.785 1.00 62.21 C ATOM 850 CD2 LEU A 50 1.498 6.729 -0.934 1.00 31.41 C ATOM 0 H LEU A 50 3.582 10.782 -1.020 1.00 74.51 H new ATOM 0 HA LEU A 50 1.143 9.341 -0.991 1.00 42.00 H new ATOM 0 HB2 LEU A 50 3.972 9.037 -0.300 1.00 13.33 H new ATOM 0 HB3 LEU A 50 2.941 8.244 0.875 1.00 13.33 H new ATOM 0 HG LEU A 50 2.953 7.738 -2.111 1.00 52.42 H new ATOM 0 HD11 LEU A 50 3.858 5.530 -1.450 1.00 62.21 H new ATOM 0 HD12 LEU A 50 4.928 6.858 -0.940 1.00 62.21 H new ATOM 0 HD13 LEU A 50 3.876 6.055 0.250 1.00 62.21 H new ATOM 0 HD21 LEU A 50 1.434 5.873 -1.606 1.00 31.41 H new ATOM 0 HD22 LEU A 50 1.368 6.393 0.095 1.00 31.41 H new ATOM 0 HD23 LEU A 50 0.715 7.445 -1.183 1.00 31.41 H new ATOM 862 N PRO A 51 0.098 9.571 1.303 1.00 73.54 N ATOM 863 CA PRO A 51 -0.571 9.848 2.565 1.00 61.34 C ATOM 864 C PRO A 51 0.021 9.055 3.719 1.00 72.41 C ATOM 865 O PRO A 51 0.436 7.901 3.558 1.00 30.32 O ATOM 866 CB PRO A 51 -2.019 9.431 2.310 1.00 51.43 C ATOM 867 CG PRO A 51 -1.939 8.404 1.237 1.00 44.42 C ATOM 868 CD PRO A 51 -0.736 8.757 0.403 1.00 42.52 C ATOM 0 HA PRO A 51 -0.467 10.893 2.857 1.00 61.34 H new ATOM 0 HB2 PRO A 51 -2.478 9.025 3.212 1.00 51.43 H new ATOM 0 HB3 PRO A 51 -2.626 10.281 1.999 1.00 51.43 H new ATOM 0 HG2 PRO A 51 -1.838 7.405 1.662 1.00 44.42 H new ATOM 0 HG3 PRO A 51 -2.845 8.403 0.631 1.00 44.42 H new ATOM 0 HD2 PRO A 51 -0.207 7.865 0.068 1.00 42.52 H new ATOM 0 HD3 PRO A 51 -1.019 9.314 -0.490 1.00 42.52 H new ATOM 876 N ASN A 52 0.037 9.678 4.884 1.00 4.41 N ATOM 877 CA ASN A 52 0.578 9.068 6.087 1.00 52.54 C ATOM 878 C ASN A 52 -0.274 7.876 6.503 1.00 20.42 C ATOM 879 O ASN A 52 0.228 6.906 7.068 1.00 4.42 O ATOM 880 CB ASN A 52 0.652 10.112 7.208 1.00 3.45 C ATOM 881 CG ASN A 52 1.002 9.512 8.555 1.00 32.12 C ATOM 882 OD1 ASN A 52 2.173 9.327 8.887 1.00 34.41 O ATOM 883 ND2 ASN A 52 -0.016 9.235 9.353 1.00 30.24 N ATOM 0 H ASN A 52 -0.325 10.621 5.023 1.00 4.41 H new ATOM 0 HA ASN A 52 1.586 8.705 5.886 1.00 52.54 H new ATOM 0 HB2 ASN A 52 1.396 10.864 6.947 1.00 3.45 H new ATOM 0 HB3 ASN A 52 -0.307 10.625 7.283 1.00 3.45 H new ATOM 0 HD21 ASN A 52 0.154 8.853 10.283 1.00 30.24 H new ATOM 0 HD22 ASN A 52 -0.971 9.404 9.038 1.00 30.24 H new ATOM 890 N ASP A 53 -1.565 7.949 6.195 1.00 33.32 N ATOM 891 CA ASP A 53 -2.483 6.849 6.472 1.00 4.32 C ATOM 892 C ASP A 53 -2.047 5.586 5.748 1.00 43.40 C ATOM 893 O ASP A 53 -1.908 4.536 6.362 1.00 50.02 O ATOM 894 CB ASP A 53 -3.908 7.211 6.056 1.00 2.51 C ATOM 895 CG ASP A 53 -4.539 8.228 6.980 1.00 21.50 C ATOM 896 OD1 ASP A 53 -4.361 9.443 6.748 1.00 43.13 O ATOM 897 OD2 ASP A 53 -5.208 7.818 7.950 1.00 71.04 O ATOM 0 H ASP A 53 -2.000 8.759 5.753 1.00 33.32 H new ATOM 0 HA ASP A 53 -2.464 6.666 7.546 1.00 4.32 H new ATOM 0 HB2 ASP A 53 -3.898 7.605 5.040 1.00 2.51 H new ATOM 0 HB3 ASP A 53 -4.519 6.309 6.042 1.00 2.51 H new ATOM 902 N ARG A 54 -1.803 5.706 4.444 1.00 51.23 N ATOM 903 CA ARG A 54 -1.387 4.573 3.620 1.00 42.45 C ATOM 904 C ARG A 54 -0.110 3.956 4.186 1.00 31.44 C ATOM 905 O ARG A 54 0.060 2.739 4.188 1.00 4.32 O ATOM 906 CB ARG A 54 -1.185 5.042 2.167 1.00 14.14 C ATOM 907 CG ARG A 54 -0.686 3.981 1.181 1.00 5.42 C ATOM 908 CD ARG A 54 0.826 3.781 1.236 1.00 41.31 C ATOM 909 NE ARG A 54 1.350 3.160 0.023 1.00 63.44 N ATOM 910 CZ ARG A 54 2.643 2.941 -0.205 1.00 2.35 C ATOM 911 NH1 ARG A 54 3.553 3.292 0.696 1.00 64.31 N ATOM 912 NH2 ARG A 54 3.029 2.375 -1.341 1.00 2.02 N ATOM 0 H ARG A 54 -1.887 6.584 3.932 1.00 51.23 H new ATOM 0 HA ARG A 54 -2.162 3.806 3.630 1.00 42.45 H new ATOM 0 HB2 ARG A 54 -2.132 5.435 1.798 1.00 14.14 H new ATOM 0 HB3 ARG A 54 -0.476 5.870 2.169 1.00 14.14 H new ATOM 0 HG2 ARG A 54 -1.180 3.033 1.394 1.00 5.42 H new ATOM 0 HG3 ARG A 54 -0.972 4.269 0.170 1.00 5.42 H new ATOM 0 HD2 ARG A 54 1.312 4.745 1.386 1.00 41.31 H new ATOM 0 HD3 ARG A 54 1.077 3.160 2.096 1.00 41.31 H new ATOM 0 HE ARG A 54 0.683 2.876 -0.695 1.00 63.44 H new ATOM 0 HH11 ARG A 54 3.263 3.732 1.569 1.00 64.31 H new ATOM 0 HH12 ARG A 54 4.542 3.121 0.515 1.00 64.31 H new ATOM 0 HH21 ARG A 54 2.335 2.108 -2.039 1.00 2.02 H new ATOM 0 HH22 ARG A 54 4.020 2.207 -1.516 1.00 2.02 H new ATOM 926 N ARG A 55 0.781 4.814 4.671 1.00 32.11 N ATOM 927 CA ARG A 55 2.022 4.370 5.295 1.00 31.52 C ATOM 928 C ARG A 55 1.728 3.589 6.569 1.00 4.41 C ATOM 929 O ARG A 55 2.245 2.491 6.776 1.00 14.04 O ATOM 930 CB ARG A 55 2.895 5.574 5.643 1.00 3.03 C ATOM 931 CG ARG A 55 4.215 5.202 6.294 1.00 12.13 C ATOM 932 CD ARG A 55 4.734 6.338 7.153 1.00 71.44 C ATOM 933 NE ARG A 55 6.130 6.144 7.540 1.00 13.31 N ATOM 934 CZ ARG A 55 6.598 6.326 8.775 1.00 43.12 C ATOM 935 NH1 ARG A 55 5.781 6.657 9.767 1.00 61.43 N ATOM 936 NH2 ARG A 55 7.891 6.155 9.012 1.00 4.05 N ATOM 0 H ARG A 55 0.665 5.827 4.643 1.00 32.11 H new ATOM 0 HA ARG A 55 2.546 3.726 4.589 1.00 31.52 H new ATOM 0 HB2 ARG A 55 3.095 6.141 4.734 1.00 3.03 H new ATOM 0 HB3 ARG A 55 2.342 6.231 6.314 1.00 3.03 H new ATOM 0 HG2 ARG A 55 4.085 4.309 6.905 1.00 12.13 H new ATOM 0 HG3 ARG A 55 4.948 4.958 5.525 1.00 12.13 H new ATOM 0 HD2 ARG A 55 4.637 7.277 6.608 1.00 71.44 H new ATOM 0 HD3 ARG A 55 4.119 6.424 8.049 1.00 71.44 H new ATOM 0 HE ARG A 55 6.789 5.850 6.819 1.00 13.31 H new ATOM 0 HH11 ARG A 55 4.784 6.775 9.589 1.00 61.43 H new ATOM 0 HH12 ARG A 55 6.150 6.794 10.708 1.00 61.43 H new ATOM 0 HH21 ARG A 55 8.517 5.887 8.253 1.00 4.05 H new ATOM 0 HH22 ARG A 55 8.259 6.292 9.953 1.00 4.05 H new ATOM 950 N LEU A 56 0.890 4.176 7.415 1.00 14.41 N ATOM 951 CA LEU A 56 0.567 3.597 8.710 1.00 11.10 C ATOM 952 C LEU A 56 -0.174 2.271 8.524 1.00 74.41 C ATOM 953 O LEU A 56 0.082 1.297 9.234 1.00 22.21 O ATOM 954 CB LEU A 56 -0.275 4.597 9.523 1.00 34.14 C ATOM 955 CG LEU A 56 -0.232 4.436 11.048 1.00 23.41 C ATOM 956 CD1 LEU A 56 -0.799 5.675 11.724 1.00 23.44 C ATOM 957 CD2 LEU A 56 -1.000 3.201 11.494 1.00 21.11 C ATOM 0 H LEU A 56 0.419 5.060 7.223 1.00 14.41 H new ATOM 0 HA LEU A 56 1.486 3.391 9.259 1.00 11.10 H new ATOM 0 HB2 LEU A 56 0.057 5.605 9.275 1.00 34.14 H new ATOM 0 HB3 LEU A 56 -1.312 4.514 9.199 1.00 34.14 H new ATOM 0 HG LEU A 56 0.810 4.312 11.343 1.00 23.41 H new ATOM 0 HD11 LEU A 56 -0.763 5.548 12.806 1.00 23.44 H new ATOM 0 HD12 LEU A 56 -0.208 6.546 11.441 1.00 23.44 H new ATOM 0 HD13 LEU A 56 -1.833 5.820 11.410 1.00 23.44 H new ATOM 0 HD21 LEU A 56 -0.951 3.114 12.579 1.00 21.11 H new ATOM 0 HD22 LEU A 56 -2.041 3.288 11.184 1.00 21.11 H new ATOM 0 HD23 LEU A 56 -0.559 2.314 11.039 1.00 21.11 H new ATOM 969 N LEU A 57 -1.074 2.236 7.545 1.00 70.11 N ATOM 970 CA LEU A 57 -1.840 1.029 7.237 1.00 12.04 C ATOM 971 C LEU A 57 -0.916 -0.152 6.971 1.00 42.40 C ATOM 972 O LEU A 57 -1.185 -1.274 7.407 1.00 4.05 O ATOM 973 CB LEU A 57 -2.741 1.255 6.021 1.00 13.01 C ATOM 974 CG LEU A 57 -3.804 2.343 6.182 1.00 25.21 C ATOM 975 CD1 LEU A 57 -4.637 2.466 4.917 1.00 21.15 C ATOM 976 CD2 LEU A 57 -4.692 2.053 7.378 1.00 73.31 C ATOM 0 H LEU A 57 -1.292 3.034 6.948 1.00 70.11 H new ATOM 0 HA LEU A 57 -2.460 0.803 8.105 1.00 12.04 H new ATOM 0 HB2 LEU A 57 -2.113 1.509 5.167 1.00 13.01 H new ATOM 0 HB3 LEU A 57 -3.240 0.316 5.781 1.00 13.01 H new ATOM 0 HG LEU A 57 -3.297 3.292 6.355 1.00 25.21 H new ATOM 0 HD11 LEU A 57 -5.388 3.245 5.050 1.00 21.15 H new ATOM 0 HD12 LEU A 57 -3.990 2.725 4.079 1.00 21.15 H new ATOM 0 HD13 LEU A 57 -5.131 1.516 4.713 1.00 21.15 H new ATOM 0 HD21 LEU A 57 -5.441 2.839 7.474 1.00 73.31 H new ATOM 0 HD22 LEU A 57 -5.189 1.093 7.238 1.00 73.31 H new ATOM 0 HD23 LEU A 57 -4.084 2.018 8.282 1.00 73.31 H new ATOM 988 N LEU A 58 0.180 0.112 6.270 1.00 11.10 N ATOM 989 CA LEU A 58 1.160 -0.919 5.961 1.00 14.13 C ATOM 990 C LEU A 58 1.765 -1.486 7.239 1.00 44.54 C ATOM 991 O LEU A 58 1.877 -2.701 7.400 1.00 14.12 O ATOM 992 CB LEU A 58 2.258 -0.355 5.060 1.00 63.34 C ATOM 993 CG LEU A 58 1.783 0.127 3.688 1.00 21.02 C ATOM 994 CD1 LEU A 58 2.949 0.650 2.868 1.00 71.23 C ATOM 995 CD2 LEU A 58 1.076 -0.995 2.948 1.00 22.43 C ATOM 0 H LEU A 58 0.412 1.035 5.904 1.00 11.10 H new ATOM 0 HA LEU A 58 0.653 -1.727 5.432 1.00 14.13 H new ATOM 0 HB2 LEU A 58 2.738 0.477 5.575 1.00 63.34 H new ATOM 0 HB3 LEU A 58 3.019 -1.122 4.916 1.00 63.34 H new ATOM 0 HG LEU A 58 1.077 0.944 3.838 1.00 21.02 H new ATOM 0 HD11 LEU A 58 2.588 0.987 1.896 1.00 71.23 H new ATOM 0 HD12 LEU A 58 3.417 1.484 3.391 1.00 71.23 H new ATOM 0 HD13 LEU A 58 3.681 -0.146 2.727 1.00 71.23 H new ATOM 0 HD21 LEU A 58 0.744 -0.636 1.974 1.00 22.43 H new ATOM 0 HD22 LEU A 58 1.763 -1.831 2.812 1.00 22.43 H new ATOM 0 HD23 LEU A 58 0.213 -1.325 3.526 1.00 22.43 H new ATOM 1007 N ASP A 59 2.133 -0.605 8.156 1.00 63.31 N ATOM 1008 CA ASP A 59 2.700 -1.027 9.434 1.00 22.53 C ATOM 1009 C ASP A 59 1.671 -1.791 10.259 1.00 14.04 C ATOM 1010 O ASP A 59 2.009 -2.729 10.984 1.00 14.14 O ATOM 1011 CB ASP A 59 3.201 0.185 10.227 1.00 43.42 C ATOM 1012 CG ASP A 59 3.620 -0.187 11.637 1.00 22.52 C ATOM 1013 OD1 ASP A 59 4.761 -0.669 11.818 1.00 10.33 O ATOM 1014 OD2 ASP A 59 2.811 -0.006 12.569 1.00 51.31 O ATOM 0 H ASP A 59 2.051 0.405 8.043 1.00 63.31 H new ATOM 0 HA ASP A 59 3.541 -1.688 9.224 1.00 22.53 H new ATOM 0 HB2 ASP A 59 4.046 0.635 9.705 1.00 43.42 H new ATOM 0 HB3 ASP A 59 2.415 0.939 10.270 1.00 43.42 H new ATOM 1019 N LYS A 60 0.411 -1.401 10.120 1.00 50.11 N ATOM 1020 CA LYS A 60 -0.665 -1.956 10.897 1.00 11.25 C ATOM 1021 C LYS A 60 -0.946 -3.408 10.495 1.00 51.31 C ATOM 1022 O LYS A 60 -1.286 -4.242 11.336 1.00 34.14 O ATOM 1023 CB LYS A 60 -1.884 -1.074 10.678 1.00 14.32 C ATOM 1024 CG LYS A 60 -3.067 -1.400 11.549 1.00 54.10 C ATOM 1025 CD LYS A 60 -4.303 -1.530 10.697 1.00 13.04 C ATOM 1026 CE LYS A 60 -4.368 -2.890 10.039 1.00 2.14 C ATOM 1027 NZ LYS A 60 -4.813 -3.939 10.995 1.00 74.34 N ATOM 0 H LYS A 60 0.115 -0.685 9.457 1.00 50.11 H new ATOM 0 HA LYS A 60 -0.400 -1.977 11.954 1.00 11.25 H new ATOM 0 HB2 LYS A 60 -1.599 -0.036 10.851 1.00 14.32 H new ATOM 0 HB3 LYS A 60 -2.188 -1.152 9.634 1.00 14.32 H new ATOM 0 HG2 LYS A 60 -2.887 -2.329 12.091 1.00 54.10 H new ATOM 0 HG3 LYS A 60 -3.208 -0.618 12.295 1.00 54.10 H new ATOM 0 HD2 LYS A 60 -5.190 -1.377 11.311 1.00 13.04 H new ATOM 0 HD3 LYS A 60 -4.306 -0.752 9.933 1.00 13.04 H new ATOM 0 HE2 LYS A 60 -5.054 -2.853 9.193 1.00 2.14 H new ATOM 0 HE3 LYS A 60 -3.387 -3.151 9.643 1.00 2.14 H new ATOM 0 HZ1 LYS A 60 -4.977 -4.829 10.482 1.00 74.34 H new ATOM 0 HZ2 LYS A 60 -4.078 -4.085 11.717 1.00 74.34 H new ATOM 0 HZ3 LYS A 60 -5.695 -3.637 11.455 1.00 74.34 H new ATOM 1041 N ILE A 61 -0.814 -3.705 9.205 1.00 62.44 N ATOM 1042 CA ILE A 61 -0.994 -5.072 8.722 1.00 62.15 C ATOM 1043 C ILE A 61 0.298 -5.882 8.836 1.00 41.32 C ATOM 1044 O ILE A 61 0.258 -7.107 8.960 1.00 23.12 O ATOM 1045 CB ILE A 61 -1.504 -5.115 7.262 1.00 43.12 C ATOM 1046 CG1 ILE A 61 -0.620 -4.266 6.343 1.00 42.43 C ATOM 1047 CG2 ILE A 61 -2.952 -4.653 7.193 1.00 53.14 C ATOM 1048 CD1 ILE A 61 -1.058 -4.282 4.893 1.00 20.24 C ATOM 0 H ILE A 61 -0.585 -3.025 8.480 1.00 62.44 H new ATOM 0 HA ILE A 61 -1.753 -5.522 9.362 1.00 62.15 H new ATOM 0 HB ILE A 61 -1.452 -6.147 6.914 1.00 43.12 H new ATOM 0 HG12 ILE A 61 -0.620 -3.237 6.702 1.00 42.43 H new ATOM 0 HG13 ILE A 61 0.407 -4.626 6.407 1.00 42.43 H new ATOM 0 HG21 ILE A 61 -3.296 -4.689 6.159 1.00 53.14 H new ATOM 0 HG22 ILE A 61 -3.572 -5.308 7.805 1.00 53.14 H new ATOM 0 HG23 ILE A 61 -3.026 -3.631 7.565 1.00 53.14 H new ATOM 0 HD11 ILE A 61 -0.386 -3.659 4.303 1.00 20.24 H new ATOM 0 HD12 ILE A 61 -1.030 -5.304 4.516 1.00 20.24 H new ATOM 0 HD13 ILE A 61 -2.074 -3.894 4.815 1.00 20.24 H new ATOM 1060 N GLY A 62 1.437 -5.202 8.801 1.00 60.50 N ATOM 1061 CA GLY A 62 2.711 -5.886 8.953 1.00 42.10 C ATOM 1062 C GLY A 62 3.519 -5.918 7.667 1.00 42.31 C ATOM 1063 O GLY A 62 4.230 -6.886 7.395 1.00 42.50 O ATOM 0 H GLY A 62 1.504 -4.193 8.671 1.00 60.50 H new ATOM 0 HA2 GLY A 62 3.293 -5.391 9.730 1.00 42.10 H new ATOM 0 HA3 GLY A 62 2.532 -6.907 9.290 1.00 42.10 H new ATOM 1067 N PHE A 63 3.398 -4.861 6.877 1.00 60.43 N ATOM 1068 CA PHE A 63 4.128 -4.736 5.622 1.00 51.44 C ATOM 1069 C PHE A 63 5.602 -4.469 5.892 1.00 53.43 C ATOM 1070 O PHE A 63 5.951 -3.651 6.747 1.00 64.51 O ATOM 1071 CB PHE A 63 3.519 -3.604 4.782 1.00 62.32 C ATOM 1072 CG PHE A 63 4.158 -3.405 3.436 1.00 14.42 C ATOM 1073 CD1 PHE A 63 3.765 -4.165 2.346 1.00 41.32 C ATOM 1074 CD2 PHE A 63 5.148 -2.449 3.259 1.00 44.12 C ATOM 1075 CE1 PHE A 63 4.346 -3.979 1.108 1.00 62.32 C ATOM 1076 CE2 PHE A 63 5.732 -2.259 2.023 1.00 52.31 C ATOM 1077 CZ PHE A 63 5.331 -3.025 0.947 1.00 50.44 C ATOM 0 H PHE A 63 2.793 -4.067 7.086 1.00 60.43 H new ATOM 0 HA PHE A 63 4.048 -5.670 5.066 1.00 51.44 H new ATOM 0 HB2 PHE A 63 2.458 -3.807 4.638 1.00 62.32 H new ATOM 0 HB3 PHE A 63 3.592 -2.673 5.345 1.00 62.32 H new ATOM 0 HD1 PHE A 63 2.995 -4.912 2.467 1.00 41.32 H new ATOM 0 HD2 PHE A 63 5.465 -1.847 4.098 1.00 44.12 H new ATOM 0 HE1 PHE A 63 4.031 -4.579 0.267 1.00 62.32 H new ATOM 0 HE2 PHE A 63 6.502 -1.512 1.898 1.00 52.31 H new ATOM 0 HZ PHE A 63 5.788 -2.878 -0.021 1.00 50.44 H new ATOM 1087 N VAL A 64 6.460 -5.168 5.170 1.00 34.31 N ATOM 1088 CA VAL A 64 7.887 -5.024 5.343 1.00 32.54 C ATOM 1089 C VAL A 64 8.443 -3.987 4.370 1.00 13.21 C ATOM 1090 O VAL A 64 8.228 -4.059 3.158 1.00 31.04 O ATOM 1091 CB VAL A 64 8.614 -6.380 5.179 1.00 34.22 C ATOM 1092 CG1 VAL A 64 8.483 -6.923 3.763 1.00 45.05 C ATOM 1093 CG2 VAL A 64 10.073 -6.258 5.587 1.00 71.12 C ATOM 0 H VAL A 64 6.187 -5.843 4.456 1.00 34.31 H new ATOM 0 HA VAL A 64 8.068 -4.674 6.359 1.00 32.54 H new ATOM 0 HB VAL A 64 8.131 -7.097 5.843 1.00 34.22 H new ATOM 0 HG11 VAL A 64 9.007 -7.876 3.689 1.00 45.05 H new ATOM 0 HG12 VAL A 64 7.429 -7.069 3.525 1.00 45.05 H new ATOM 0 HG13 VAL A 64 8.919 -6.214 3.060 1.00 45.05 H new ATOM 0 HG21 VAL A 64 10.567 -7.222 5.465 1.00 71.12 H new ATOM 0 HG22 VAL A 64 10.566 -5.516 4.959 1.00 71.12 H new ATOM 0 HG23 VAL A 64 10.134 -5.949 6.630 1.00 71.12 H new