USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 467 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 56 HIS : no HD1:sc= -0.0326 K(o=-1.5,f=-3.5) USER MOD Set 1.2: A 57 GLN :FLIP amide:sc= -1.46 F(o=-3.3!,f=-1.5) USER MOD Single : A 7 SER OG : rot 35:sc= 0.108 USER MOD Single : A 9 SER OG : rot -130:sc= -0.294 USER MOD Single : A 12 GLN : amide:sc= -0.0609 X(o=-0.061,f=-0.26) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.2 F(o=-3.1!,f=-1.2) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.176 F(o=-1.3,f=-0.18) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.048 (180deg=-0.424) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= -0.071 (180deg=-0.522) USER MOD Single : A 31 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-3.6!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0829 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.128) USER MOD Single : A 43 TYR OH : rot 180:sc= -0.745 USER MOD Single : A 45 GLN :FLIP amide:sc= -0.117 F(o=-0.78,f=-0.12) USER MOD Single : A 49 GLN :FLIP amide:sc= -2.61! C(o=-3.7!,f=-2.6!) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.445 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 59 MET CE :methyl -159:sc= -0.168 (180deg=-0.928) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -6.791 -3.713 -5.174 1.00 0.00 N ATOM 91 CA SER A 7 -6.216 -3.036 -6.345 1.00 0.00 C ATOM 92 C SER A 7 -6.304 -1.514 -6.174 1.00 0.00 C ATOM 93 O SER A 7 -5.606 -0.762 -6.855 1.00 0.00 O ATOM 94 CB SER A 7 -6.964 -3.484 -7.619 1.00 0.00 C ATOM 95 OG SER A 7 -6.829 -4.893 -7.761 1.00 0.00 O ATOM 0 HA SER A 7 -5.165 -3.308 -6.438 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.017 -3.211 -7.553 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.557 -2.976 -8.493 1.00 0.00 H new ATOM 0 HG SER A 7 -6.828 -5.312 -6.875 1.00 0.00 H new ATOM 101 N GLU A 8 -7.170 -1.069 -5.248 1.00 0.00 N ATOM 102 CA GLU A 8 -7.351 0.365 -4.975 1.00 0.00 C ATOM 103 C GLU A 8 -6.068 0.961 -4.358 1.00 0.00 C ATOM 104 O GLU A 8 -5.724 2.110 -4.627 1.00 0.00 O ATOM 105 CB GLU A 8 -8.563 0.559 -4.022 1.00 0.00 C ATOM 106 CG GLU A 8 -9.875 0.082 -4.713 1.00 0.00 C ATOM 107 CD GLU A 8 -11.074 0.233 -3.768 1.00 0.00 C ATOM 108 OE1 GLU A 8 -10.908 -0.031 -2.589 1.00 0.00 O ATOM 109 OE2 GLU A 8 -12.141 0.599 -4.240 1.00 0.00 O ATOM 0 H GLU A 8 -7.754 -1.681 -4.678 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.548 0.889 -5.910 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.404 -0.002 -3.101 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.651 1.609 -3.744 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.046 0.662 -5.620 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.774 -0.960 -5.016 1.00 0.00 H new ATOM 116 N SER A 9 -5.373 0.170 -3.534 1.00 0.00 N ATOM 117 CA SER A 9 -4.126 0.612 -2.879 1.00 0.00 C ATOM 118 C SER A 9 -3.021 0.898 -3.908 1.00 0.00 C ATOM 119 O SER A 9 -2.265 1.857 -3.771 1.00 0.00 O ATOM 120 CB SER A 9 -3.657 -0.473 -1.902 1.00 0.00 C ATOM 121 OG SER A 9 -2.490 -0.020 -1.225 1.00 0.00 O ATOM 0 H SER A 9 -5.650 -0.784 -3.301 1.00 0.00 H new ATOM 0 HA SER A 9 -4.329 1.538 -2.342 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.445 -0.697 -1.183 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.444 -1.397 -2.440 1.00 0.00 H new ATOM 0 HG SER A 9 -1.795 -0.710 -1.273 1.00 0.00 H new ATOM 127 N LEU A 10 -2.930 0.038 -4.928 1.00 0.00 N ATOM 128 CA LEU A 10 -1.907 0.165 -5.987 1.00 0.00 C ATOM 129 C LEU A 10 -2.032 1.525 -6.712 1.00 0.00 C ATOM 130 O LEU A 10 -1.036 2.058 -7.207 1.00 0.00 O ATOM 131 CB LEU A 10 -2.080 -1.006 -7.017 1.00 0.00 C ATOM 132 CG LEU A 10 -1.471 -2.355 -6.492 1.00 0.00 C ATOM 133 CD1 LEU A 10 -2.110 -2.765 -5.128 1.00 0.00 C ATOM 134 CD2 LEU A 10 -1.688 -3.475 -7.557 1.00 0.00 C ATOM 0 H LEU A 10 -3.554 -0.760 -5.048 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.919 0.112 -5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.140 -1.147 -7.230 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.600 -0.734 -7.957 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.402 -2.217 -6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.670 -3.702 -4.787 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.921 -1.986 -4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.185 -2.893 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.265 -4.411 -7.192 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.755 -3.605 -7.736 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.195 -3.193 -8.487 1.00 0.00 H new ATOM 146 N ARG A 11 -3.259 2.069 -6.784 1.00 0.00 N ATOM 147 CA ARG A 11 -3.502 3.358 -7.469 1.00 0.00 C ATOM 148 C ARG A 11 -2.667 4.466 -6.814 1.00 0.00 C ATOM 149 O ARG A 11 -2.133 5.345 -7.492 1.00 0.00 O ATOM 150 CB ARG A 11 -5.010 3.725 -7.400 1.00 0.00 C ATOM 151 CG ARG A 11 -5.875 2.613 -8.061 1.00 0.00 C ATOM 152 CD ARG A 11 -7.382 2.966 -7.958 1.00 0.00 C ATOM 153 NE ARG A 11 -7.650 4.189 -8.723 1.00 0.00 N ATOM 154 CZ ARG A 11 -8.857 4.774 -8.760 1.00 0.00 C ATOM 155 NH1 ARG A 11 -9.884 4.252 -8.135 1.00 0.00 N ATOM 156 NH2 ARG A 11 -9.005 5.879 -9.431 1.00 0.00 N ATOM 0 H ARG A 11 -4.094 1.643 -6.381 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.209 3.260 -8.514 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.310 3.857 -6.361 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.182 4.676 -7.905 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.593 2.498 -9.108 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.685 1.657 -7.573 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.986 2.144 -8.342 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.663 3.108 -6.914 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.886 4.613 -9.249 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.774 3.386 -7.608 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.793 4.712 -8.175 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.209 6.289 -9.920 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.917 6.335 -9.468 1.00 0.00 H new ATOM 170 N GLN A 12 -2.544 4.390 -5.480 1.00 0.00 N ATOM 171 CA GLN A 12 -1.750 5.358 -4.711 1.00 0.00 C ATOM 172 C GLN A 12 -0.268 5.161 -5.072 1.00 0.00 C ATOM 173 O GLN A 12 0.127 4.067 -5.478 1.00 0.00 O ATOM 174 CB GLN A 12 -2.004 5.143 -3.193 1.00 0.00 C ATOM 175 CG GLN A 12 -3.520 5.317 -2.853 1.00 0.00 C ATOM 176 CD GLN A 12 -3.999 6.751 -3.113 1.00 0.00 C ATOM 177 OE1 GLN A 12 -3.321 7.709 -2.744 1.00 0.00 O ATOM 178 NE2 GLN A 12 -5.142 6.952 -3.717 1.00 0.00 N ATOM 0 H GLN A 12 -2.985 3.667 -4.912 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.037 6.381 -4.953 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.674 4.146 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.413 5.855 -2.617 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.109 4.622 -3.452 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.690 5.060 -1.807 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.704 6.158 -4.023 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.471 7.903 -3.882 1.00 0.00 H new ATOM 187 N GLY A 13 0.533 6.232 -4.969 1.00 0.00 N ATOM 188 CA GLY A 13 1.967 6.196 -5.343 1.00 0.00 C ATOM 189 C GLY A 13 2.372 7.532 -5.952 1.00 0.00 C ATOM 190 O GLY A 13 3.384 7.629 -6.644 1.00 0.00 O ATOM 0 H GLY A 13 0.216 7.140 -4.629 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.577 5.986 -4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.147 5.391 -6.056 1.00 0.00 H new ATOM 194 N GLY A 14 1.553 8.563 -5.693 1.00 0.00 N ATOM 195 CA GLY A 14 1.794 9.919 -6.204 1.00 0.00 C ATOM 196 C GLY A 14 3.008 10.566 -5.528 1.00 0.00 C ATOM 197 O GLY A 14 2.972 11.745 -5.169 1.00 0.00 O ATOM 0 H GLY A 14 0.709 8.480 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.954 9.880 -7.281 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.911 10.535 -6.035 1.00 0.00 H new ATOM 201 N GLY A 15 4.084 9.789 -5.370 1.00 0.00 N ATOM 202 CA GLY A 15 5.322 10.271 -4.751 1.00 0.00 C ATOM 203 C GLY A 15 5.145 10.507 -3.256 1.00 0.00 C ATOM 204 O GLY A 15 5.671 9.751 -2.438 1.00 0.00 O ATOM 0 H GLY A 15 4.121 8.814 -5.666 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.118 9.544 -4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.633 11.198 -5.232 1.00 0.00 H new ATOM 208 N LYS A 16 4.414 11.575 -2.897 1.00 0.00 N ATOM 209 CA LYS A 16 4.179 11.929 -1.480 1.00 0.00 C ATOM 210 C LYS A 16 2.896 11.308 -0.968 1.00 0.00 C ATOM 211 O LYS A 16 1.802 11.646 -1.427 1.00 0.00 O ATOM 212 CB LYS A 16 4.086 13.474 -1.331 1.00 0.00 C ATOM 213 CG LYS A 16 5.448 14.158 -1.716 1.00 0.00 C ATOM 214 CD LYS A 16 6.501 14.023 -0.565 1.00 0.00 C ATOM 215 CE LYS A 16 7.864 14.568 -1.014 1.00 0.00 C ATOM 216 NZ LYS A 16 8.828 14.468 0.117 1.00 0.00 N ATOM 0 H LYS A 16 3.975 12.210 -3.564 1.00 0.00 H new ATOM 0 HA LYS A 16 5.014 11.545 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.289 13.857 -1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.824 13.729 -0.304 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.841 13.703 -2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.278 15.212 -1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.158 14.567 0.315 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.599 12.977 -0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.231 14.003 -1.871 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.767 15.605 -1.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.754 14.836 -0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.478 15.025 0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.927 13.473 0.402 1.00 0.00 H new ATOM 230 N LEU A 17 3.039 10.436 0.031 1.00 0.00 N ATOM 231 CA LEU A 17 1.898 9.808 0.662 1.00 0.00 C ATOM 232 C LEU A 17 2.330 9.284 2.020 1.00 0.00 C ATOM 233 O LEU A 17 3.481 8.905 2.206 1.00 0.00 O ATOM 234 CB LEU A 17 1.330 8.691 -0.244 1.00 0.00 C ATOM 235 CG LEU A 17 2.379 7.500 -0.423 1.00 0.00 C ATOM 236 CD1 LEU A 17 1.959 6.279 0.445 1.00 0.00 C ATOM 237 CD2 LEU A 17 2.491 7.074 -1.915 1.00 0.00 C ATOM 0 H LEU A 17 3.941 10.154 0.415 1.00 0.00 H new ATOM 0 HA LEU A 17 1.094 10.530 0.807 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.407 8.304 0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.076 9.105 -1.220 1.00 0.00 H new ATOM 0 HG LEU A 17 3.355 7.857 -0.093 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.682 5.474 0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.928 6.572 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.972 5.935 0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.212 6.262 -2.008 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.517 6.738 -2.271 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.822 7.924 -2.512 1.00 0.00 H new ATOM 249 N ASN A 18 1.389 9.244 2.939 1.00 0.00 N ATOM 250 CA ASN A 18 1.614 8.758 4.316 1.00 0.00 C ATOM 251 C ASN A 18 0.420 7.909 4.743 1.00 0.00 C ATOM 252 O ASN A 18 -0.687 8.136 4.292 1.00 0.00 O ATOM 253 CB ASN A 18 1.809 9.976 5.299 1.00 0.00 C ATOM 254 CG ASN A 18 0.976 11.187 4.856 1.00 0.00 C ATOM 255 OD1 ASN A 18 1.204 11.717 3.686 1.00 0.00 O flip ATOM 256 ND2 ASN A 18 0.105 11.659 5.587 1.00 0.00 N flip ATOM 0 H ASN A 18 0.431 9.547 2.766 1.00 0.00 H new ATOM 0 HA ASN A 18 2.518 8.150 4.348 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.520 9.682 6.308 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.863 10.251 5.337 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.073 11.244 6.502 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.439 12.465 5.278 1.00 0.00 H new ATOM 263 N PHE A 19 0.694 6.895 5.574 1.00 0.00 N ATOM 264 CA PHE A 19 -0.307 5.940 6.093 1.00 0.00 C ATOM 265 C PHE A 19 -1.699 6.573 6.304 1.00 0.00 C ATOM 266 O PHE A 19 -2.720 5.897 6.171 1.00 0.00 O ATOM 267 CB PHE A 19 0.229 5.363 7.420 1.00 0.00 C ATOM 268 CG PHE A 19 0.401 6.495 8.447 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.560 7.303 8.417 1.00 0.00 C ATOM 270 CD2 PHE A 19 -0.597 6.750 9.414 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.720 8.341 9.342 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.431 7.792 10.336 1.00 0.00 C ATOM 273 CZ PHE A 19 0.725 8.586 10.300 1.00 0.00 C ATOM 0 H PHE A 19 1.637 6.707 5.915 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.449 5.155 5.350 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.460 4.611 7.805 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.183 4.864 7.251 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.325 7.119 7.677 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.489 6.141 9.443 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.609 8.953 9.318 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.194 7.984 11.076 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.849 9.388 11.012 1.00 0.00 H new ATOM 283 N ASP A 20 -1.718 7.890 6.596 1.00 0.00 N ATOM 284 CA ASP A 20 -2.983 8.613 6.778 1.00 0.00 C ATOM 285 C ASP A 20 -3.698 8.708 5.421 1.00 0.00 C ATOM 286 O ASP A 20 -4.877 8.447 5.310 1.00 0.00 O ATOM 287 CB ASP A 20 -2.652 10.036 7.293 1.00 0.00 C ATOM 288 CG ASP A 20 -2.007 9.969 8.684 1.00 0.00 C ATOM 289 OD1 ASP A 20 -2.640 9.431 9.577 1.00 0.00 O ATOM 290 OD2 ASP A 20 -0.896 10.459 8.836 1.00 0.00 O ATOM 0 H ASP A 20 -0.882 8.463 6.708 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.627 8.098 7.490 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.977 10.533 6.596 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.562 10.634 7.336 1.00 0.00 H new ATOM 295 N GLU A 21 -2.936 9.057 4.383 1.00 0.00 N ATOM 296 CA GLU A 21 -3.476 9.186 3.020 1.00 0.00 C ATOM 297 C GLU A 21 -4.074 7.848 2.568 1.00 0.00 C ATOM 298 O GLU A 21 -5.156 7.814 1.967 1.00 0.00 O ATOM 299 CB GLU A 21 -2.347 9.647 2.038 1.00 0.00 C ATOM 300 CG GLU A 21 -1.808 11.056 2.425 1.00 0.00 C ATOM 301 CD GLU A 21 -2.895 12.137 2.286 1.00 0.00 C ATOM 302 OE1 GLU A 21 -3.515 12.189 1.234 1.00 0.00 O ATOM 303 OE2 GLU A 21 -3.083 12.895 3.225 1.00 0.00 O ATOM 0 H GLU A 21 -1.939 9.257 4.457 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.265 9.938 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.530 8.925 2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.734 9.669 1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.442 11.037 3.452 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.959 11.309 1.789 1.00 0.00 H new ATOM 310 N LEU A 22 -3.388 6.752 2.896 1.00 0.00 N ATOM 311 CA LEU A 22 -3.892 5.411 2.532 1.00 0.00 C ATOM 312 C LEU A 22 -5.058 5.028 3.408 1.00 0.00 C ATOM 313 O LEU A 22 -6.085 4.580 2.932 1.00 0.00 O ATOM 314 CB LEU A 22 -2.739 4.386 2.739 1.00 0.00 C ATOM 315 CG LEU A 22 -1.500 4.796 1.888 1.00 0.00 C ATOM 316 CD1 LEU A 22 -0.320 3.805 2.141 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.870 4.857 0.357 1.00 0.00 C ATOM 0 H LEU A 22 -2.502 6.755 3.401 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.225 5.417 1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.467 4.341 3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.073 3.389 2.453 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.182 5.793 2.193 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.540 4.102 1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.049 3.824 3.197 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.626 2.797 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.990 5.145 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.215 3.877 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.661 5.591 0.203 1.00 0.00 H new ATOM 329 N ARG A 23 -4.878 5.208 4.697 1.00 0.00 N ATOM 330 CA ARG A 23 -5.925 4.844 5.656 1.00 0.00 C ATOM 331 C ARG A 23 -7.215 5.637 5.439 1.00 0.00 C ATOM 332 O ARG A 23 -8.299 5.070 5.392 1.00 0.00 O ATOM 333 CB ARG A 23 -5.403 5.050 7.097 1.00 0.00 C ATOM 334 CG ARG A 23 -6.558 4.811 8.146 1.00 0.00 C ATOM 335 CD ARG A 23 -6.000 4.543 9.544 1.00 0.00 C ATOM 336 NE ARG A 23 -5.271 5.720 10.039 1.00 0.00 N ATOM 337 CZ ARG A 23 -5.882 6.850 10.430 1.00 0.00 C ATOM 338 NH1 ARG A 23 -7.189 6.946 10.440 1.00 0.00 N ATOM 339 NH2 ARG A 23 -5.161 7.864 10.812 1.00 0.00 N ATOM 0 H ARG A 23 -4.032 5.598 5.113 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.168 3.793 5.498 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.579 4.364 7.293 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.009 6.060 7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.211 5.684 8.175 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.169 3.966 7.829 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.814 4.298 10.226 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.335 3.680 9.518 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.253 5.676 10.088 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.761 6.154 10.147 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.634 7.813 10.740 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.143 7.795 10.812 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.614 8.728 11.111 1.00 0.00 H new ATOM 353 N GLN A 24 -7.081 6.943 5.395 1.00 0.00 N ATOM 354 CA GLN A 24 -8.229 7.856 5.290 1.00 0.00 C ATOM 355 C GLN A 24 -9.012 7.641 4.019 1.00 0.00 C ATOM 356 O GLN A 24 -10.247 7.602 4.051 1.00 0.00 O ATOM 357 CB GLN A 24 -7.688 9.306 5.349 1.00 0.00 C ATOM 358 CG GLN A 24 -6.963 9.547 6.725 1.00 0.00 C ATOM 359 CD GLN A 24 -7.933 10.068 7.799 1.00 0.00 C ATOM 360 OE1 GLN A 24 -7.987 9.486 8.966 1.00 0.00 O flip ATOM 361 NE2 GLN A 24 -8.657 11.035 7.558 1.00 0.00 N flip ATOM 0 H GLN A 24 -6.178 7.416 5.430 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.916 7.662 6.114 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.994 9.479 4.526 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.507 10.015 5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.510 8.616 7.065 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.153 10.264 6.588 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.614 11.489 6.646 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.299 11.381 8.271 1.00 0.00 H new ATOM 370 N ASP A 25 -8.306 7.383 2.925 1.00 0.00 N ATOM 371 CA ASP A 25 -8.936 7.044 1.670 1.00 0.00 C ATOM 372 C ASP A 25 -9.515 5.620 1.749 1.00 0.00 C ATOM 373 O ASP A 25 -10.663 5.388 1.385 1.00 0.00 O ATOM 374 CB ASP A 25 -7.851 7.116 0.569 1.00 0.00 C ATOM 375 CG ASP A 25 -7.328 8.551 0.372 1.00 0.00 C ATOM 376 OD1 ASP A 25 -7.993 9.485 0.793 1.00 0.00 O ATOM 377 OD2 ASP A 25 -6.260 8.687 -0.204 1.00 0.00 O ATOM 0 H ASP A 25 -7.287 7.404 2.890 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.750 7.733 1.447 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.021 6.460 0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.262 6.747 -0.371 1.00 0.00 H new ATOM 382 N LEU A 26 -8.655 4.660 2.221 1.00 0.00 N ATOM 383 CA LEU A 26 -9.051 3.214 2.299 1.00 0.00 C ATOM 384 C LEU A 26 -10.213 2.971 3.282 1.00 0.00 C ATOM 385 O LEU A 26 -11.060 2.110 3.024 1.00 0.00 O ATOM 386 CB LEU A 26 -7.846 2.266 2.640 1.00 0.00 C ATOM 387 CG LEU A 26 -6.750 2.185 1.481 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.426 1.579 2.049 1.00 0.00 C ATOM 389 CD2 LEU A 26 -7.226 1.287 0.285 1.00 0.00 C ATOM 0 H LEU A 26 -7.708 4.855 2.545 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.397 2.962 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.369 2.613 3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.227 1.264 2.839 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.591 3.200 1.116 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.681 1.525 1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.053 2.211 2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.620 0.578 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.451 1.260 -0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.418 0.276 0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.140 1.701 -0.140 1.00 0.00 H new ATOM 401 N LYS A 27 -10.290 3.746 4.376 1.00 0.00 N ATOM 402 CA LYS A 27 -11.411 3.602 5.328 1.00 0.00 C ATOM 403 C LYS A 27 -12.774 3.750 4.580 1.00 0.00 C ATOM 404 O LYS A 27 -13.711 2.976 4.799 1.00 0.00 O ATOM 405 CB LYS A 27 -11.233 4.689 6.404 1.00 0.00 C ATOM 406 CG LYS A 27 -12.321 4.621 7.517 1.00 0.00 C ATOM 407 CD LYS A 27 -12.008 5.637 8.670 1.00 0.00 C ATOM 408 CE LYS A 27 -11.923 7.108 8.142 1.00 0.00 C ATOM 409 NZ LYS A 27 -13.097 7.393 7.266 1.00 0.00 N ATOM 0 H LYS A 27 -9.608 4.464 4.623 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.413 2.616 5.794 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.248 4.586 6.859 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.264 5.671 5.931 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.299 4.841 7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.370 3.610 7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.782 5.569 9.434 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.066 5.367 9.146 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.903 7.805 8.980 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.997 7.252 7.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -13.182 8.420 7.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.966 6.925 6.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.962 7.034 7.717 1.00 0.00 H new ATOM 423 N GLY A 28 -12.854 4.749 3.689 1.00 0.00 N ATOM 424 CA GLY A 28 -14.078 5.015 2.905 1.00 0.00 C ATOM 425 C GLY A 28 -14.465 3.855 1.973 1.00 0.00 C ATOM 426 O GLY A 28 -15.645 3.665 1.671 1.00 0.00 O ATOM 0 H GLY A 28 -12.086 5.390 3.490 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.903 5.214 3.589 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.932 5.917 2.311 1.00 0.00 H new ATOM 430 N LYS A 29 -13.463 3.106 1.498 1.00 0.00 N ATOM 431 CA LYS A 29 -13.684 1.978 0.565 1.00 0.00 C ATOM 432 C LYS A 29 -14.302 0.766 1.285 1.00 0.00 C ATOM 433 O LYS A 29 -14.489 -0.295 0.687 1.00 0.00 O ATOM 434 CB LYS A 29 -12.328 1.571 -0.078 1.00 0.00 C ATOM 435 CG LYS A 29 -11.569 2.780 -0.708 1.00 0.00 C ATOM 436 CD LYS A 29 -12.307 3.363 -1.948 1.00 0.00 C ATOM 437 CE LYS A 29 -11.472 4.503 -2.587 1.00 0.00 C ATOM 438 NZ LYS A 29 -10.155 3.968 -3.041 1.00 0.00 N ATOM 0 H LYS A 29 -12.484 3.256 1.742 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.383 2.302 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.697 1.107 0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.507 0.820 -0.847 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.451 3.562 0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.567 2.464 -1.000 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.479 2.575 -2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.285 3.742 -1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.011 4.933 -3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.320 5.305 -1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.745 4.610 -3.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.511 3.894 -2.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.289 3.027 -3.463 1.00 0.00 H new ATOM 452 N GLY A 30 -14.663 0.961 2.549 1.00 0.00 N ATOM 453 CA GLY A 30 -15.322 -0.078 3.350 1.00 0.00 C ATOM 454 C GLY A 30 -14.371 -1.208 3.711 1.00 0.00 C ATOM 455 O GLY A 30 -14.818 -2.279 4.129 1.00 0.00 O ATOM 0 H GLY A 30 -14.511 1.837 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.720 0.366 4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -16.169 -0.481 2.795 1.00 0.00 H new ATOM 459 N HIS A 31 -13.056 -0.979 3.565 1.00 0.00 N ATOM 460 CA HIS A 31 -12.044 -1.997 3.897 1.00 0.00 C ATOM 461 C HIS A 31 -12.036 -2.235 5.400 1.00 0.00 C ATOM 462 O HIS A 31 -12.585 -1.443 6.169 1.00 0.00 O ATOM 463 CB HIS A 31 -10.651 -1.570 3.373 1.00 0.00 C ATOM 464 CG HIS A 31 -10.649 -1.582 1.865 1.00 0.00 C ATOM 465 ND1 HIS A 31 -11.818 -1.485 1.137 1.00 0.00 N ATOM 466 CD2 HIS A 31 -9.646 -1.756 0.946 1.00 0.00 C ATOM 467 CE1 HIS A 31 -11.506 -1.607 -0.153 1.00 0.00 C ATOM 468 NE2 HIS A 31 -10.190 -1.774 -0.335 1.00 0.00 N ATOM 0 H HIS A 31 -12.669 -0.101 3.220 1.00 0.00 H new ATOM 0 HA HIS A 31 -12.297 -2.936 3.406 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.404 -0.573 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.886 -2.247 3.753 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.597 -1.863 1.180 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -12.228 -1.575 -0.955 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.695 -1.889 -1.219 1.00 0.00 H new ATOM 476 N THR A 32 -11.455 -3.371 5.801 1.00 0.00 N ATOM 477 CA THR A 32 -11.414 -3.784 7.216 1.00 0.00 C ATOM 478 C THR A 32 -10.132 -3.311 7.850 1.00 0.00 C ATOM 479 O THR A 32 -9.178 -2.982 7.156 1.00 0.00 O ATOM 480 CB THR A 32 -11.543 -5.321 7.304 1.00 0.00 C ATOM 481 OG1 THR A 32 -10.409 -5.909 6.701 1.00 0.00 O ATOM 482 CG2 THR A 32 -12.820 -5.797 6.566 1.00 0.00 C ATOM 0 H THR A 32 -11.003 -4.027 5.164 1.00 0.00 H new ATOM 0 HA THR A 32 -12.246 -3.333 7.758 1.00 0.00 H new ATOM 0 HB THR A 32 -11.611 -5.617 8.351 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.480 -6.885 6.753 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.898 -6.882 6.636 1.00 0.00 H new ATOM 0 HG22 THR A 32 -13.697 -5.340 7.024 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.765 -5.504 5.517 1.00 0.00 H new ATOM 490 N ASP A 33 -10.098 -3.298 9.184 1.00 0.00 N ATOM 491 CA ASP A 33 -8.912 -2.858 9.916 1.00 0.00 C ATOM 492 C ASP A 33 -7.718 -3.741 9.556 1.00 0.00 C ATOM 493 O ASP A 33 -6.612 -3.234 9.363 1.00 0.00 O ATOM 494 CB ASP A 33 -9.196 -2.907 11.433 1.00 0.00 C ATOM 495 CG ASP A 33 -10.363 -1.968 11.780 1.00 0.00 C ATOM 496 OD1 ASP A 33 -10.404 -0.876 11.232 1.00 0.00 O ATOM 497 OD2 ASP A 33 -11.197 -2.355 12.585 1.00 0.00 O ATOM 0 H ASP A 33 -10.876 -3.586 9.777 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.671 -1.832 9.639 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.437 -3.927 11.733 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.305 -2.614 11.988 1.00 0.00 H new ATOM 502 N ALA A 34 -7.953 -5.066 9.458 1.00 0.00 N ATOM 503 CA ALA A 34 -6.871 -5.996 9.110 1.00 0.00 C ATOM 504 C ALA A 34 -6.285 -5.631 7.726 1.00 0.00 C ATOM 505 O ALA A 34 -5.068 -5.628 7.554 1.00 0.00 O ATOM 506 CB ALA A 34 -7.418 -7.441 9.104 1.00 0.00 C ATOM 0 H ALA A 34 -8.862 -5.503 9.612 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.074 -5.922 9.850 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.616 -8.133 8.846 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.805 -7.687 10.093 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.219 -7.524 8.369 1.00 0.00 H new ATOM 512 N GLU A 35 -7.139 -5.395 6.707 1.00 0.00 N ATOM 513 CA GLU A 35 -6.635 -5.095 5.349 1.00 0.00 C ATOM 514 C GLU A 35 -5.964 -3.722 5.316 1.00 0.00 C ATOM 515 O GLU A 35 -4.888 -3.557 4.737 1.00 0.00 O ATOM 516 CB GLU A 35 -7.826 -5.123 4.348 1.00 0.00 C ATOM 517 CG GLU A 35 -8.426 -6.555 4.239 1.00 0.00 C ATOM 518 CD GLU A 35 -9.655 -6.588 3.309 1.00 0.00 C ATOM 519 OE1 GLU A 35 -9.987 -5.563 2.729 1.00 0.00 O ATOM 520 OE2 GLU A 35 -10.247 -7.649 3.193 1.00 0.00 O ATOM 0 H GLU A 35 -8.155 -5.405 6.793 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.896 -5.845 5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.597 -4.425 4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.489 -4.790 3.366 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.666 -7.240 3.863 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.710 -6.907 5.231 1.00 0.00 H new ATOM 527 N ILE A 36 -6.632 -2.732 5.921 1.00 0.00 N ATOM 528 CA ILE A 36 -6.115 -1.356 5.915 1.00 0.00 C ATOM 529 C ILE A 36 -4.712 -1.302 6.568 1.00 0.00 C ATOM 530 O ILE A 36 -3.779 -0.710 6.004 1.00 0.00 O ATOM 531 CB ILE A 36 -7.116 -0.440 6.704 1.00 0.00 C ATOM 532 CG1 ILE A 36 -8.475 -0.325 5.913 1.00 0.00 C ATOM 533 CG2 ILE A 36 -6.528 0.997 6.948 1.00 0.00 C ATOM 534 CD1 ILE A 36 -9.596 0.236 6.803 1.00 0.00 C ATOM 0 H ILE A 36 -7.517 -2.853 6.413 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.023 -1.004 4.887 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.288 -0.902 7.676 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.339 0.321 5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.763 -1.307 5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.253 1.598 7.497 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.608 0.920 7.527 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.315 1.471 5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -10.519 0.302 6.227 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.748 -0.424 7.657 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.317 1.228 7.157 1.00 0.00 H new ATOM 546 N GLU A 37 -4.591 -1.886 7.781 1.00 0.00 N ATOM 547 CA GLU A 37 -3.343 -1.860 8.532 1.00 0.00 C ATOM 548 C GLU A 37 -2.218 -2.583 7.805 1.00 0.00 C ATOM 549 O GLU A 37 -1.086 -2.101 7.741 1.00 0.00 O ATOM 550 CB GLU A 37 -3.547 -2.430 9.963 1.00 0.00 C ATOM 551 CG GLU A 37 -3.668 -3.981 10.019 1.00 0.00 C ATOM 552 CD GLU A 37 -4.137 -4.450 11.409 1.00 0.00 C ATOM 553 OE1 GLU A 37 -5.102 -3.888 11.902 1.00 0.00 O ATOM 554 OE2 GLU A 37 -3.531 -5.364 11.954 1.00 0.00 O ATOM 0 H GLU A 37 -5.351 -2.379 8.250 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.041 -0.816 8.620 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.711 -2.119 10.589 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.447 -1.990 10.392 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.372 -4.322 9.260 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.704 -4.433 9.785 1.00 0.00 H new ATOM 561 N ALA A 38 -2.554 -3.753 7.272 1.00 0.00 N ATOM 562 CA ALA A 38 -1.604 -4.591 6.556 1.00 0.00 C ATOM 563 C ALA A 38 -1.056 -3.903 5.288 1.00 0.00 C ATOM 564 O ALA A 38 0.127 -4.039 4.965 1.00 0.00 O ATOM 565 CB ALA A 38 -2.342 -5.889 6.179 1.00 0.00 C ATOM 0 H ALA A 38 -3.494 -4.146 7.325 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.742 -4.789 7.193 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.664 -6.549 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -2.688 -6.387 7.085 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.197 -5.651 5.547 1.00 0.00 H new ATOM 571 N ILE A 39 -1.939 -3.276 4.500 1.00 0.00 N ATOM 572 CA ILE A 39 -1.490 -2.706 3.191 1.00 0.00 C ATOM 573 C ILE A 39 -0.504 -1.554 3.376 1.00 0.00 C ATOM 574 O ILE A 39 0.540 -1.508 2.708 1.00 0.00 O ATOM 575 CB ILE A 39 -2.788 -2.174 2.390 1.00 0.00 C ATOM 576 CG1 ILE A 39 -3.290 -3.237 1.331 1.00 0.00 C ATOM 577 CG2 ILE A 39 -2.560 -0.791 1.652 1.00 0.00 C ATOM 578 CD1 ILE A 39 -3.810 -4.518 2.016 1.00 0.00 C ATOM 0 H ILE A 39 -2.927 -3.146 4.717 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.979 -3.490 2.633 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.546 -2.020 3.158 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.083 -2.800 0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.474 -3.491 0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.475 -0.499 1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.296 -0.027 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.752 -0.894 0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.146 -5.225 1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.009 -4.968 2.602 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.643 -4.267 2.673 1.00 0.00 H new ATOM 590 N PHE A 40 -0.840 -0.625 4.268 1.00 0.00 N ATOM 591 CA PHE A 40 0.016 0.545 4.492 1.00 0.00 C ATOM 592 C PHE A 40 1.349 0.147 5.105 1.00 0.00 C ATOM 593 O PHE A 40 2.398 0.663 4.735 1.00 0.00 O ATOM 594 CB PHE A 40 -0.735 1.632 5.360 1.00 0.00 C ATOM 595 CG PHE A 40 -0.310 1.547 6.845 1.00 0.00 C ATOM 596 CD1 PHE A 40 0.895 2.139 7.262 1.00 0.00 C ATOM 597 CD2 PHE A 40 -1.077 0.842 7.761 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.311 2.034 8.589 1.00 0.00 C ATOM 599 CE2 PHE A 40 -0.666 0.720 9.095 1.00 0.00 C ATOM 600 CZ PHE A 40 0.531 1.323 9.514 1.00 0.00 C ATOM 0 H PHE A 40 -1.684 -0.654 4.841 1.00 0.00 H new ATOM 0 HA PHE A 40 0.236 0.995 3.524 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.516 2.627 4.972 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.812 1.487 5.278 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.502 2.678 6.550 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -2.001 0.382 7.443 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.233 2.500 8.905 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.268 0.164 9.799 1.00 0.00 H new ATOM 0 HZ PHE A 40 0.850 1.240 10.543 1.00 0.00 H new ATOM 610 N THR A 41 1.260 -0.716 6.131 1.00 0.00 N ATOM 611 CA THR A 41 2.456 -1.101 6.907 1.00 0.00 C ATOM 612 C THR A 41 3.459 -1.853 6.065 1.00 0.00 C ATOM 613 O THR A 41 4.670 -1.700 6.261 1.00 0.00 O ATOM 614 CB THR A 41 2.075 -1.894 8.194 1.00 0.00 C ATOM 615 OG1 THR A 41 3.196 -1.912 9.066 1.00 0.00 O ATOM 616 CG2 THR A 41 1.667 -3.355 7.896 1.00 0.00 C ATOM 0 H THR A 41 0.392 -1.154 6.440 1.00 0.00 H new ATOM 0 HA THR A 41 2.939 -0.177 7.226 1.00 0.00 H new ATOM 0 HB THR A 41 1.218 -1.394 8.644 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.969 -2.407 9.881 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.412 -3.859 8.828 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.803 -3.363 7.231 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.498 -3.874 7.418 1.00 0.00 H new ATOM 624 N LYS A 42 2.967 -2.681 5.127 1.00 0.00 N ATOM 625 CA LYS A 42 3.865 -3.447 4.288 1.00 0.00 C ATOM 626 C LYS A 42 4.665 -2.496 3.385 1.00 0.00 C ATOM 627 O LYS A 42 5.892 -2.619 3.310 1.00 0.00 O ATOM 628 CB LYS A 42 2.994 -4.405 3.444 1.00 0.00 C ATOM 629 CG LYS A 42 3.872 -5.388 2.632 1.00 0.00 C ATOM 630 CD LYS A 42 2.982 -6.352 1.798 1.00 0.00 C ATOM 631 CE LYS A 42 3.862 -7.354 1.014 1.00 0.00 C ATOM 632 NZ LYS A 42 2.991 -8.269 0.229 1.00 0.00 N ATOM 0 H LYS A 42 1.974 -2.826 4.944 1.00 0.00 H new ATOM 0 HA LYS A 42 4.578 -4.015 4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.326 -4.965 4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.366 -3.828 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.535 -4.831 1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.506 -5.962 3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.303 -6.893 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.365 -5.780 1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.538 -6.817 0.348 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.482 -7.927 1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.560 -8.754 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.565 -8.973 0.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.238 -7.720 -0.233 1.00 0.00 H new ATOM 646 N TYR A 43 3.977 -1.554 2.678 1.00 0.00 N ATOM 647 CA TYR A 43 4.727 -0.651 1.786 1.00 0.00 C ATOM 648 C TYR A 43 5.478 0.392 2.607 1.00 0.00 C ATOM 649 O TYR A 43 6.580 0.777 2.231 1.00 0.00 O ATOM 650 CB TYR A 43 3.781 0.069 0.772 1.00 0.00 C ATOM 651 CG TYR A 43 2.951 -0.967 -0.006 1.00 0.00 C ATOM 652 CD1 TYR A 43 3.610 -1.907 -0.815 1.00 0.00 C ATOM 653 CD2 TYR A 43 1.540 -1.008 0.080 1.00 0.00 C ATOM 654 CE1 TYR A 43 2.889 -2.881 -1.515 1.00 0.00 C ATOM 655 CE2 TYR A 43 0.827 -1.981 -0.630 1.00 0.00 C ATOM 656 CZ TYR A 43 1.497 -2.912 -1.416 1.00 0.00 C ATOM 657 OH TYR A 43 0.780 -3.863 -2.087 1.00 0.00 O ATOM 0 H TYR A 43 2.968 -1.411 2.708 1.00 0.00 H new ATOM 0 HA TYR A 43 5.436 -1.258 1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.118 0.752 1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.369 0.670 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 43 4.686 -1.878 -0.898 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.014 -0.290 0.692 1.00 0.00 H new ATOM 0 HE1 TYR A 43 3.406 -3.604 -2.128 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.251 -2.009 -0.567 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.175 -3.740 -1.906 1.00 0.00 H new ATOM 667 N ASP A 44 4.911 0.814 3.752 1.00 0.00 N ATOM 668 CA ASP A 44 5.577 1.812 4.634 1.00 0.00 C ATOM 669 C ASP A 44 6.296 1.073 5.773 1.00 0.00 C ATOM 670 O ASP A 44 5.648 0.601 6.710 1.00 0.00 O ATOM 671 CB ASP A 44 4.501 2.769 5.198 1.00 0.00 C ATOM 672 CG ASP A 44 3.634 3.327 4.061 1.00 0.00 C ATOM 673 OD1 ASP A 44 4.197 3.914 3.155 1.00 0.00 O ATOM 674 OD2 ASP A 44 2.424 3.162 4.116 1.00 0.00 O ATOM 0 H ASP A 44 4.006 0.490 4.092 1.00 0.00 H new ATOM 0 HA ASP A 44 6.312 2.391 4.075 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.874 2.240 5.916 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.979 3.588 5.735 1.00 0.00 H new ATOM 679 N GLN A 45 7.629 0.906 5.651 1.00 0.00 N ATOM 680 CA GLN A 45 8.389 0.134 6.646 1.00 0.00 C ATOM 681 C GLN A 45 8.274 0.716 8.073 1.00 0.00 C ATOM 682 O GLN A 45 7.946 -0.035 8.998 1.00 0.00 O ATOM 683 CB GLN A 45 9.892 0.101 6.221 1.00 0.00 C ATOM 684 CG GLN A 45 10.058 -0.456 4.775 1.00 0.00 C ATOM 685 CD GLN A 45 9.573 -1.905 4.664 1.00 0.00 C ATOM 686 OE1 GLN A 45 8.312 -2.139 4.411 1.00 0.00 O flip ATOM 687 NE2 GLN A 45 10.360 -2.840 4.817 1.00 0.00 N flip ATOM 0 H GLN A 45 8.189 1.288 4.889 1.00 0.00 H new ATOM 0 HA GLN A 45 7.966 -0.870 6.675 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.310 1.106 6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.456 -0.518 6.919 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.499 0.169 4.078 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.106 -0.400 4.482 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.343 -2.652 5.014 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.029 -3.802 4.746 1.00 0.00 H new ATOM 696 N ASP A 46 8.518 2.039 8.276 1.00 0.00 N ATOM 697 CA ASP A 46 8.404 2.672 9.620 1.00 0.00 C ATOM 698 C ASP A 46 7.138 3.549 9.741 1.00 0.00 C ATOM 699 O ASP A 46 6.881 4.112 10.804 1.00 0.00 O ATOM 700 CB ASP A 46 9.671 3.537 9.828 1.00 0.00 C ATOM 701 CG ASP A 46 10.931 2.663 9.710 1.00 0.00 C ATOM 702 OD1 ASP A 46 10.951 1.606 10.319 1.00 0.00 O ATOM 703 OD2 ASP A 46 11.852 3.062 9.011 1.00 0.00 O ATOM 0 H ASP A 46 8.792 2.683 7.534 1.00 0.00 H new ATOM 0 HA ASP A 46 8.321 1.897 10.382 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.702 4.335 9.087 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.639 4.013 10.808 1.00 0.00 H new ATOM 708 N GLY A 47 6.361 3.670 8.647 1.00 0.00 N ATOM 709 CA GLY A 47 5.121 4.500 8.632 1.00 0.00 C ATOM 710 C GLY A 47 5.294 5.854 9.322 1.00 0.00 C ATOM 711 O GLY A 47 4.357 6.378 9.927 1.00 0.00 O ATOM 0 H GLY A 47 6.562 3.208 7.760 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.813 4.663 7.599 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.317 3.950 9.122 1.00 0.00 H new ATOM 715 N ASP A 48 6.521 6.390 9.239 1.00 0.00 N ATOM 716 CA ASP A 48 6.902 7.676 9.868 1.00 0.00 C ATOM 717 C ASP A 48 7.247 8.747 8.818 1.00 0.00 C ATOM 718 O ASP A 48 7.220 9.939 9.129 1.00 0.00 O ATOM 719 CB ASP A 48 8.138 7.397 10.759 1.00 0.00 C ATOM 720 CG ASP A 48 8.537 8.626 11.590 1.00 0.00 C ATOM 721 OD1 ASP A 48 7.774 8.992 12.468 1.00 0.00 O ATOM 722 OD2 ASP A 48 9.601 9.176 11.342 1.00 0.00 O ATOM 0 H ASP A 48 7.286 5.945 8.732 1.00 0.00 H new ATOM 0 HA ASP A 48 6.065 8.062 10.450 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.923 6.562 11.426 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.977 7.096 10.132 1.00 0.00 H new ATOM 727 N GLN A 49 7.595 8.315 7.586 1.00 0.00 N ATOM 728 CA GLN A 49 7.985 9.237 6.478 1.00 0.00 C ATOM 729 C GLN A 49 7.160 8.961 5.226 1.00 0.00 C ATOM 730 O GLN A 49 6.353 8.029 5.191 1.00 0.00 O ATOM 731 CB GLN A 49 9.512 9.103 6.158 1.00 0.00 C ATOM 732 CG GLN A 49 9.914 7.647 5.753 1.00 0.00 C ATOM 733 CD GLN A 49 9.747 6.661 6.917 1.00 0.00 C ATOM 734 OE1 GLN A 49 8.843 5.720 6.839 1.00 0.00 O flip ATOM 735 NE2 GLN A 49 10.458 6.753 7.918 1.00 0.00 N flip ATOM 0 H GLN A 49 7.616 7.329 7.325 1.00 0.00 H new ATOM 0 HA GLN A 49 7.786 10.257 6.805 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.772 9.786 5.349 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.091 9.407 7.030 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.302 7.322 4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.950 7.637 5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.163 7.488 7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.342 6.094 8.688 1.00 0.00 H new ATOM 744 N GLU A 50 7.378 9.781 4.186 1.00 0.00 N ATOM 745 CA GLU A 50 6.683 9.663 2.915 1.00 0.00 C ATOM 746 C GLU A 50 7.279 8.483 2.148 1.00 0.00 C ATOM 747 O GLU A 50 8.466 8.179 2.295 1.00 0.00 O ATOM 748 CB GLU A 50 6.836 10.982 2.101 1.00 0.00 C ATOM 749 CG GLU A 50 6.178 12.185 2.851 1.00 0.00 C ATOM 750 CD GLU A 50 6.944 12.545 4.133 1.00 0.00 C ATOM 751 OE1 GLU A 50 8.162 12.594 4.074 1.00 0.00 O ATOM 752 OE2 GLU A 50 6.302 12.768 5.149 1.00 0.00 O ATOM 0 H GLU A 50 8.050 10.548 4.214 1.00 0.00 H new ATOM 0 HA GLU A 50 5.619 9.491 3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.893 11.189 1.933 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.374 10.864 1.121 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.146 13.052 2.191 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.146 11.937 3.101 1.00 0.00 H new ATOM 759 N LEU A 51 6.435 7.792 1.366 1.00 0.00 N ATOM 760 CA LEU A 51 6.879 6.591 0.623 1.00 0.00 C ATOM 761 C LEU A 51 7.361 6.980 -0.782 1.00 0.00 C ATOM 762 O LEU A 51 6.630 7.595 -1.553 1.00 0.00 O ATOM 763 CB LEU A 51 5.698 5.594 0.480 1.00 0.00 C ATOM 764 CG LEU A 51 6.133 4.203 -0.150 1.00 0.00 C ATOM 765 CD1 LEU A 51 6.894 3.315 0.873 1.00 0.00 C ATOM 766 CD2 LEU A 51 4.871 3.437 -0.659 1.00 0.00 C ATOM 0 H LEU A 51 5.454 8.035 1.229 1.00 0.00 H new ATOM 0 HA LEU A 51 7.697 6.129 1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.256 5.420 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.924 6.043 -0.143 1.00 0.00 H new ATOM 0 HG LEU A 51 6.807 4.415 -0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.173 2.373 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.793 3.833 1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.251 3.115 1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.174 2.483 -1.091 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.193 3.259 0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.364 4.034 -1.417 1.00 0.00 H new ATOM 778 N THR A 52 8.626 6.644 -1.071 1.00 0.00 N ATOM 779 CA THR A 52 9.260 6.985 -2.331 1.00 0.00 C ATOM 780 C THR A 52 8.845 6.021 -3.409 1.00 0.00 C ATOM 781 O THR A 52 8.096 5.066 -3.187 1.00 0.00 O ATOM 782 CB THR A 52 10.800 7.003 -2.152 1.00 0.00 C ATOM 783 OG1 THR A 52 11.418 7.251 -3.405 1.00 0.00 O ATOM 784 CG2 THR A 52 11.316 5.656 -1.589 1.00 0.00 C ATOM 0 H THR A 52 9.230 6.128 -0.431 1.00 0.00 H new ATOM 0 HA THR A 52 8.937 7.980 -2.639 1.00 0.00 H new ATOM 0 HB THR A 52 11.051 7.792 -1.443 1.00 0.00 H new ATOM 0 HG1 THR A 52 12.391 7.264 -3.293 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.399 5.700 -1.475 1.00 0.00 H new ATOM 0 HG22 THR A 52 10.856 5.467 -0.619 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.056 4.851 -2.276 1.00 0.00 H new ATOM 792 N GLU A 53 9.344 6.322 -4.592 1.00 0.00 N ATOM 793 CA GLU A 53 9.051 5.548 -5.776 1.00 0.00 C ATOM 794 C GLU A 53 9.806 4.214 -5.737 1.00 0.00 C ATOM 795 O GLU A 53 9.240 3.181 -6.041 1.00 0.00 O ATOM 796 CB GLU A 53 9.375 6.364 -7.091 1.00 0.00 C ATOM 797 CG GLU A 53 10.644 7.284 -6.916 1.00 0.00 C ATOM 798 CD GLU A 53 10.289 8.638 -6.261 1.00 0.00 C ATOM 799 OE1 GLU A 53 9.310 8.696 -5.537 1.00 0.00 O ATOM 800 OE2 GLU A 53 10.997 9.597 -6.520 1.00 0.00 O ATOM 0 H GLU A 53 9.966 7.114 -4.757 1.00 0.00 H new ATOM 0 HA GLU A 53 7.983 5.332 -5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 53 9.540 5.671 -7.916 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.515 6.979 -7.358 1.00 0.00 H new ATOM 0 HG2 GLU A 53 11.385 6.768 -6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 53 11.101 7.461 -7.890 1.00 0.00 H new ATOM 807 N HIS A 54 11.113 4.251 -5.448 1.00 0.00 N ATOM 808 CA HIS A 54 11.923 3.007 -5.520 1.00 0.00 C ATOM 809 C HIS A 54 11.292 1.909 -4.644 1.00 0.00 C ATOM 810 O HIS A 54 11.068 0.796 -5.134 1.00 0.00 O ATOM 811 CB HIS A 54 13.377 3.311 -5.070 1.00 0.00 C ATOM 812 CG HIS A 54 14.253 2.087 -5.228 1.00 0.00 C ATOM 813 ND1 HIS A 54 14.564 1.259 -4.162 1.00 0.00 N ATOM 814 CD2 HIS A 54 14.858 1.529 -6.328 1.00 0.00 C ATOM 815 CE1 HIS A 54 15.322 0.253 -4.637 1.00 0.00 C ATOM 816 NE2 HIS A 54 15.530 0.370 -5.951 1.00 0.00 N ATOM 0 H HIS A 54 11.625 5.088 -5.172 1.00 0.00 H new ATOM 0 HA HIS A 54 11.943 2.645 -6.548 1.00 0.00 H new ATOM 0 HB2 HIS A 54 13.782 4.133 -5.661 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.381 3.635 -4.029 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.818 1.928 -7.331 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.714 -0.550 -4.030 1.00 0.00 H new ATOM 0 HE2 HIS A 54 16.067 -0.257 -6.551 1.00 0.00 H new ATOM 824 N GLU A 55 10.981 2.206 -3.375 1.00 0.00 N ATOM 825 CA GLU A 55 10.351 1.217 -2.496 1.00 0.00 C ATOM 826 C GLU A 55 8.958 0.846 -3.038 1.00 0.00 C ATOM 827 O GLU A 55 8.640 -0.326 -3.186 1.00 0.00 O ATOM 828 CB GLU A 55 10.230 1.816 -1.067 1.00 0.00 C ATOM 829 CG GLU A 55 11.639 2.153 -0.499 1.00 0.00 C ATOM 830 CD GLU A 55 11.522 2.788 0.897 1.00 0.00 C ATOM 831 OE1 GLU A 55 10.625 3.594 1.083 1.00 0.00 O ATOM 832 OE2 GLU A 55 12.335 2.464 1.750 1.00 0.00 O ATOM 0 H GLU A 55 11.154 3.112 -2.940 1.00 0.00 H new ATOM 0 HA GLU A 55 10.960 0.314 -2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.617 2.717 -1.094 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.726 1.107 -0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.241 1.246 -0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.155 2.836 -1.173 1.00 0.00 H new ATOM 839 N HIS A 56 8.126 1.861 -3.342 1.00 0.00 N ATOM 840 CA HIS A 56 6.767 1.607 -3.853 1.00 0.00 C ATOM 841 C HIS A 56 6.779 0.771 -5.157 1.00 0.00 C ATOM 842 O HIS A 56 6.103 -0.255 -5.224 1.00 0.00 O ATOM 843 CB HIS A 56 6.036 2.957 -4.086 1.00 0.00 C ATOM 844 CG HIS A 56 4.603 2.733 -4.525 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.172 3.042 -5.803 1.00 0.00 N ATOM 846 CD2 HIS A 56 3.514 2.190 -3.883 1.00 0.00 C ATOM 847 CE1 HIS A 56 2.880 2.683 -5.894 1.00 0.00 C ATOM 848 NE2 HIS A 56 2.429 2.157 -4.753 1.00 0.00 N ATOM 0 H HIS A 56 8.366 2.848 -3.245 1.00 0.00 H new ATOM 0 HA HIS A 56 6.233 1.023 -3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.051 3.545 -3.168 1.00 0.00 H new ATOM 0 HB3 HIS A 56 6.566 3.535 -4.844 1.00 0.00 H new ATOM 0 HD2 HIS A 56 3.503 1.843 -2.860 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.279 2.805 -6.783 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.491 1.806 -4.560 1.00 0.00 H new ATOM 856 N GLN A 57 7.532 1.204 -6.196 1.00 0.00 N ATOM 857 CA GLN A 57 7.572 0.464 -7.473 1.00 0.00 C ATOM 858 C GLN A 57 8.125 -0.964 -7.276 1.00 0.00 C ATOM 859 O GLN A 57 7.615 -1.906 -7.889 1.00 0.00 O ATOM 860 CB GLN A 57 8.419 1.268 -8.526 1.00 0.00 C ATOM 861 CG GLN A 57 7.555 2.325 -9.313 1.00 0.00 C ATOM 862 CD GLN A 57 6.612 3.131 -8.412 1.00 0.00 C ATOM 863 OE1 GLN A 57 7.043 3.578 -7.283 1.00 0.00 O flip ATOM 864 NE2 GLN A 57 5.461 3.378 -8.773 1.00 0.00 N flip ATOM 0 H GLN A 57 8.108 2.045 -6.174 1.00 0.00 H new ATOM 0 HA GLN A 57 6.555 0.362 -7.851 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.237 1.778 -8.017 1.00 0.00 H new ATOM 0 HB3 GLN A 57 8.869 0.572 -9.234 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.221 3.011 -9.836 1.00 0.00 H new ATOM 0 HG3 GLN A 57 6.968 1.810 -10.073 1.00 0.00 H new ATOM 0 HE21 GLN A 57 5.120 3.024 -9.667 1.00 0.00 H new ATOM 0 HE22 GLN A 57 4.849 3.936 -8.178 1.00 0.00 H new ATOM 873 N GLN A 58 9.166 -1.128 -6.430 1.00 0.00 N ATOM 874 CA GLN A 58 9.754 -2.464 -6.197 1.00 0.00 C ATOM 875 C GLN A 58 8.711 -3.379 -5.538 1.00 0.00 C ATOM 876 O GLN A 58 8.420 -4.459 -6.054 1.00 0.00 O ATOM 877 CB GLN A 58 11.013 -2.311 -5.296 1.00 0.00 C ATOM 878 CG GLN A 58 11.752 -3.671 -5.104 1.00 0.00 C ATOM 879 CD GLN A 58 13.013 -3.488 -4.243 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.973 -2.797 -3.225 1.00 0.00 O ATOM 881 NE2 GLN A 58 14.130 -4.074 -4.590 1.00 0.00 N ATOM 0 H GLN A 58 9.607 -0.371 -5.908 1.00 0.00 H new ATOM 0 HA GLN A 58 10.052 -2.916 -7.143 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.694 -1.586 -5.742 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.719 -1.916 -4.324 1.00 0.00 H new ATOM 0 HG2 GLN A 58 11.084 -4.390 -4.630 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.026 -4.082 -6.076 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.165 -4.647 -5.433 1.00 0.00 H new ATOM 0 HE22 GLN A 58 14.966 -3.958 -4.017 1.00 0.00 H new ATOM 890 N MET A 59 8.143 -2.943 -4.398 1.00 0.00 N ATOM 891 CA MET A 59 7.138 -3.740 -3.687 1.00 0.00 C ATOM 892 C MET A 59 5.914 -3.985 -4.561 1.00 0.00 C ATOM 893 O MET A 59 5.375 -5.091 -4.602 1.00 0.00 O ATOM 894 CB MET A 59 6.722 -2.980 -2.420 1.00 0.00 C ATOM 895 CG MET A 59 7.913 -2.821 -1.432 1.00 0.00 C ATOM 896 SD MET A 59 8.536 -4.426 -0.820 1.00 0.00 S ATOM 897 CE MET A 59 7.008 -5.110 -0.122 1.00 0.00 C ATOM 0 H MET A 59 8.363 -2.050 -3.956 1.00 0.00 H new ATOM 0 HA MET A 59 7.567 -4.708 -3.430 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.341 -1.996 -2.694 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.908 -3.511 -1.927 1.00 0.00 H new ATOM 0 HG2 MET A 59 8.723 -2.286 -1.928 1.00 0.00 H new ATOM 0 HG3 MET A 59 7.599 -2.210 -0.585 1.00 0.00 H new ATOM 0 HE1 MET A 59 7.255 -5.885 0.604 1.00 0.00 H new ATOM 0 HE2 MET A 59 6.446 -4.317 0.370 1.00 0.00 H new ATOM 0 HE3 MET A 59 6.404 -5.541 -0.921 1.00 0.00 H new ATOM 907 N ARG A 60 5.466 -2.933 -5.242 1.00 0.00 N ATOM 908 CA ARG A 60 4.279 -3.073 -6.105 1.00 0.00 C ATOM 909 C ARG A 60 4.560 -4.155 -7.182 1.00 0.00 C ATOM 910 O ARG A 60 3.750 -5.055 -7.395 1.00 0.00 O ATOM 911 CB ARG A 60 4.050 -1.707 -6.778 1.00 0.00 C ATOM 912 CG ARG A 60 2.857 -1.748 -7.767 1.00 0.00 C ATOM 913 CD ARG A 60 2.720 -0.413 -8.511 1.00 0.00 C ATOM 914 NE ARG A 60 1.634 -0.520 -9.482 1.00 0.00 N ATOM 915 CZ ARG A 60 1.131 0.541 -10.143 1.00 0.00 C ATOM 916 NH1 ARG A 60 1.574 1.754 -9.914 1.00 0.00 N ATOM 917 NH2 ARG A 60 0.183 0.362 -11.021 1.00 0.00 N ATOM 0 H ARG A 60 5.884 -2.003 -5.222 1.00 0.00 H new ATOM 0 HA ARG A 60 3.401 -3.372 -5.533 1.00 0.00 H new ATOM 0 HB2 ARG A 60 3.864 -0.952 -6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 60 4.953 -1.407 -7.309 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.001 -2.556 -8.484 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.936 -1.963 -7.225 1.00 0.00 H new ATOM 0 HD2 ARG A 60 2.516 0.392 -7.805 1.00 0.00 H new ATOM 0 HD3 ARG A 60 3.654 -0.166 -9.016 1.00 0.00 H new ATOM 0 HE ARG A 60 1.238 -1.441 -9.668 1.00 0.00 H new ATOM 0 HH11 ARG A 60 2.311 1.906 -9.226 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.181 2.545 -10.424 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.173 -0.576 -11.203 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.203 1.160 -11.525 1.00 0.00 H new ATOM 931 N ASP A 61 5.708 -4.042 -7.860 1.00 0.00 N ATOM 932 CA ASP A 61 6.092 -4.995 -8.916 1.00 0.00 C ATOM 933 C ASP A 61 6.194 -6.407 -8.333 1.00 0.00 C ATOM 934 O ASP A 61 5.780 -7.376 -8.963 1.00 0.00 O ATOM 935 CB ASP A 61 7.450 -4.562 -9.530 1.00 0.00 C ATOM 936 CG ASP A 61 7.882 -5.495 -10.674 1.00 0.00 C ATOM 937 OD1 ASP A 61 7.010 -6.003 -11.364 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.076 -5.682 -10.845 1.00 0.00 O ATOM 0 H ASP A 61 6.390 -3.301 -7.698 1.00 0.00 H new ATOM 0 HA ASP A 61 5.333 -4.999 -9.698 1.00 0.00 H new ATOM 0 HB2 ASP A 61 7.371 -3.541 -9.904 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.216 -4.559 -8.754 1.00 0.00 H new ATOM 943 N ASP A 62 6.706 -6.499 -7.096 1.00 0.00 N ATOM 944 CA ASP A 62 6.826 -7.780 -6.399 1.00 0.00 C ATOM 945 C ASP A 62 5.424 -8.311 -6.137 1.00 0.00 C ATOM 946 O ASP A 62 5.176 -9.505 -6.258 1.00 0.00 O ATOM 947 CB ASP A 62 7.586 -7.590 -5.060 1.00 0.00 C ATOM 948 CG ASP A 62 9.014 -7.082 -5.309 1.00 0.00 C ATOM 949 OD1 ASP A 62 9.592 -7.449 -6.320 1.00 0.00 O ATOM 950 OD2 ASP A 62 9.506 -6.330 -4.481 1.00 0.00 O ATOM 0 H ASP A 62 7.043 -5.698 -6.561 1.00 0.00 H new ATOM 0 HA ASP A 62 7.386 -8.488 -7.009 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.048 -6.882 -4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.621 -8.536 -4.519 1.00 0.00 H new ATOM 955 N LEU A 63 4.514 -7.389 -5.756 1.00 0.00 N ATOM 956 CA LEU A 63 3.127 -7.758 -5.447 1.00 0.00 C ATOM 957 C LEU A 63 2.469 -8.433 -6.662 1.00 0.00 C ATOM 958 O LEU A 63 1.841 -9.482 -6.530 1.00 0.00 O ATOM 959 CB LEU A 63 2.297 -6.510 -5.005 1.00 0.00 C ATOM 960 CG LEU A 63 0.984 -6.938 -4.203 1.00 0.00 C ATOM 961 CD1 LEU A 63 1.294 -7.114 -2.687 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.143 -5.890 -4.404 1.00 0.00 C ATOM 0 H LEU A 63 4.718 -6.394 -5.657 1.00 0.00 H new ATOM 0 HA LEU A 63 3.144 -8.465 -4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.913 -5.864 -4.379 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.016 -5.929 -5.883 1.00 0.00 H new ATOM 0 HG LEU A 63 0.644 -7.896 -4.597 1.00 0.00 H new ATOM 0 HD11 LEU A 63 0.385 -7.406 -2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.052 -7.887 -2.558 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.663 -6.173 -2.279 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.030 -6.198 -3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.193 -4.920 -4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.385 -5.815 -5.464 1.00 0.00 H new ATOM 974 N GLU A 64 2.631 -7.833 -7.856 1.00 0.00 N ATOM 975 CA GLU A 64 2.059 -8.428 -9.082 1.00 0.00 C ATOM 976 C GLU A 64 2.666 -9.841 -9.339 1.00 0.00 C ATOM 977 O GLU A 64 1.948 -10.784 -9.677 1.00 0.00 O ATOM 978 CB GLU A 64 2.345 -7.483 -10.280 1.00 0.00 C ATOM 979 CG GLU A 64 1.652 -6.103 -10.062 1.00 0.00 C ATOM 980 CD GLU A 64 1.942 -5.129 -11.219 1.00 0.00 C ATOM 981 OE1 GLU A 64 2.640 -5.505 -12.150 1.00 0.00 O ATOM 982 OE2 GLU A 64 1.454 -4.012 -11.151 1.00 0.00 O ATOM 0 H GLU A 64 3.139 -6.960 -7.999 1.00 0.00 H new ATOM 0 HA GLU A 64 0.982 -8.546 -8.962 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.420 -7.343 -10.392 1.00 0.00 H new ATOM 0 HB3 GLU A 64 1.984 -7.936 -11.203 1.00 0.00 H new ATOM 0 HG2 GLU A 64 0.576 -6.247 -9.969 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.997 -5.667 -9.124 1.00 0.00 H new ATOM 989 N LYS A 65 3.993 -9.960 -9.187 1.00 0.00 N ATOM 990 CA LYS A 65 4.717 -11.238 -9.428 1.00 0.00 C ATOM 991 C LYS A 65 4.236 -12.401 -8.509 1.00 0.00 C ATOM 992 O LYS A 65 3.971 -13.510 -8.997 1.00 0.00 O ATOM 993 CB LYS A 65 6.250 -10.999 -9.201 1.00 0.00 C ATOM 994 CG LYS A 65 6.899 -10.173 -10.359 1.00 0.00 C ATOM 995 CD LYS A 65 8.403 -9.898 -10.042 1.00 0.00 C ATOM 996 CE LYS A 65 9.082 -9.111 -11.185 1.00 0.00 C ATOM 997 NZ LYS A 65 10.515 -8.863 -10.830 1.00 0.00 N ATOM 0 H LYS A 65 4.597 -9.190 -8.898 1.00 0.00 H new ATOM 0 HA LYS A 65 4.508 -11.541 -10.454 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.398 -10.475 -8.257 1.00 0.00 H new ATOM 0 HB3 LYS A 65 6.757 -11.960 -9.115 1.00 0.00 H new ATOM 0 HG2 LYS A 65 6.811 -10.718 -11.299 1.00 0.00 H new ATOM 0 HG3 LYS A 65 6.367 -9.230 -10.486 1.00 0.00 H new ATOM 0 HD2 LYS A 65 8.484 -9.335 -9.112 1.00 0.00 H new ATOM 0 HD3 LYS A 65 8.924 -10.843 -9.889 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.018 -9.673 -12.117 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.566 -8.165 -11.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.976 -8.333 -11.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.564 -8.311 -9.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.002 -9.772 -10.696 1.00 0.00 H new ATOM 1011 N GLU A 66 4.126 -12.149 -7.192 1.00 0.00 N ATOM 1012 CA GLU A 66 3.684 -13.194 -6.234 1.00 0.00 C ATOM 1013 C GLU A 66 2.195 -13.493 -6.429 1.00 0.00 C ATOM 1014 O GLU A 66 1.770 -14.631 -6.307 1.00 0.00 O ATOM 1015 CB GLU A 66 3.998 -12.752 -4.770 1.00 0.00 C ATOM 1016 CG GLU A 66 3.204 -11.474 -4.396 1.00 0.00 C ATOM 1017 CD GLU A 66 3.643 -10.910 -3.038 1.00 0.00 C ATOM 1018 OE1 GLU A 66 4.594 -10.143 -3.018 1.00 0.00 O ATOM 1019 OE2 GLU A 66 3.020 -11.247 -2.044 1.00 0.00 O ATOM 0 H GLU A 66 4.332 -11.246 -6.765 1.00 0.00 H new ATOM 0 HA GLU A 66 4.235 -14.115 -6.426 1.00 0.00 H new ATOM 0 HB2 GLU A 66 3.745 -13.557 -4.080 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.067 -12.565 -4.663 1.00 0.00 H new ATOM 0 HG2 GLU A 66 3.347 -10.718 -5.168 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.139 -11.703 -4.368 1.00 0.00 H new ATOM 1026 N ARG A 67 1.407 -12.450 -6.730 1.00 0.00 N ATOM 1027 CA ARG A 67 -0.055 -12.595 -6.938 1.00 0.00 C ATOM 1028 C ARG A 67 -0.349 -13.682 -8.012 1.00 0.00 C ATOM 1029 O ARG A 67 -1.165 -14.579 -7.780 1.00 0.00 O ATOM 1030 CB ARG A 67 -0.659 -11.198 -7.373 1.00 0.00 C ATOM 1031 CG ARG A 67 -1.099 -10.332 -6.147 1.00 0.00 C ATOM 1032 CD ARG A 67 -1.560 -8.926 -6.620 1.00 0.00 C ATOM 1033 NE ARG A 67 -2.642 -9.044 -7.618 1.00 0.00 N ATOM 1034 CZ ARG A 67 -3.885 -9.447 -7.311 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -4.211 -9.742 -6.084 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -4.783 -9.539 -8.255 1.00 0.00 N ATOM 0 H ARG A 67 1.750 -11.495 -6.836 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.523 -12.913 -6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.082 -10.650 -7.955 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -1.517 -11.363 -8.025 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -1.910 -10.828 -5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -0.270 -10.234 -5.446 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -1.907 -8.344 -5.766 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -0.717 -8.387 -7.051 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.435 -8.808 -8.588 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.517 -9.668 -5.340 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.160 -10.047 -5.868 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.537 -9.305 -9.217 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.730 -9.844 -8.030 1.00 0.00 H new ATOM 1050 N GLU A 68 0.324 -13.600 -9.175 1.00 0.00 N ATOM 1051 CA GLU A 68 0.126 -14.586 -10.265 1.00 0.00 C ATOM 1052 C GLU A 68 0.633 -15.957 -9.825 1.00 0.00 C ATOM 1053 O GLU A 68 -0.107 -16.944 -9.843 1.00 0.00 O ATOM 1054 CB GLU A 68 0.889 -14.112 -11.532 1.00 0.00 C ATOM 1055 CG GLU A 68 0.339 -12.737 -11.989 1.00 0.00 C ATOM 1056 CD GLU A 68 1.097 -12.230 -13.225 1.00 0.00 C ATOM 1057 OE1 GLU A 68 2.309 -12.381 -13.252 1.00 0.00 O ATOM 1058 OE2 GLU A 68 0.459 -11.699 -14.120 1.00 0.00 O ATOM 0 H GLU A 68 1.004 -12.870 -9.387 1.00 0.00 H new ATOM 0 HA GLU A 68 -0.936 -14.666 -10.495 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.955 -14.035 -11.319 1.00 0.00 H new ATOM 0 HB3 GLU A 68 0.776 -14.844 -12.332 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -0.723 -12.823 -12.218 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.433 -12.015 -11.178 1.00 0.00 H new