USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 26 GLN : amide:sc= -6.51! C(o=-6.3!,f=-6.2!) USER MOD Set 1.2: A 32 CYS SG : rot -114:sc= 0.255 USER MOD Set 1.3: A 48 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.0982 USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc= -1.26 F(o=-2.1,f=-1.4) USER MOD Set 3.1: A 10 TYR OH : rot 180:sc= 0.369 USER MOD Set 3.2: A 53 GLN : amide:sc= -0.698 K(o=-0.33,f=-1.1) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 35:sc= 0.263 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 41 THR OG1 : rot -53:sc= -0.322 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0721 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN :FLIP amide:sc=0.000296 F(o=-1.8!,f=0.0003) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -5.766 4.899 -7.436 1.00 0.00 N ATOM 123 CA TYR A 10 -5.856 4.610 -5.991 1.00 0.00 C ATOM 124 C TYR A 10 -6.553 3.249 -5.782 1.00 0.00 C ATOM 125 O TYR A 10 -7.136 2.652 -6.688 1.00 0.00 O ATOM 126 CB TYR A 10 -6.652 5.736 -5.301 1.00 0.00 C ATOM 127 CG TYR A 10 -6.628 5.700 -3.765 1.00 0.00 C ATOM 128 CD1 TYR A 10 -5.450 6.104 -3.094 1.00 0.00 C ATOM 129 CD2 TYR A 10 -7.756 5.239 -3.060 1.00 0.00 C ATOM 130 CE1 TYR A 10 -5.408 6.023 -1.685 1.00 0.00 C ATOM 131 CE2 TYR A 10 -7.706 5.134 -1.654 1.00 0.00 C ATOM 132 CZ TYR A 10 -6.524 5.514 -0.984 1.00 0.00 C ATOM 133 OH TYR A 10 -6.396 5.255 0.350 1.00 0.00 O ATOM 0 HA TYR A 10 -4.858 4.561 -5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.257 6.696 -5.633 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.688 5.685 -5.635 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.598 6.468 -3.649 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.655 4.967 -3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.529 6.348 -1.147 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.558 4.769 -1.100 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.244 4.910 0.699 1.00 0.00 H new ATOM 143 N ILE A 11 -6.479 2.784 -4.548 1.00 0.00 N ATOM 144 CA ILE A 11 -7.151 1.562 -4.107 1.00 0.00 C ATOM 145 C ILE A 11 -8.653 1.813 -3.981 1.00 0.00 C ATOM 146 O ILE A 11 -9.202 2.143 -2.925 1.00 0.00 O ATOM 147 CB ILE A 11 -6.466 0.974 -2.851 1.00 0.00 C ATOM 148 CG1 ILE A 11 -6.965 -0.435 -2.556 1.00 0.00 C ATOM 149 CG2 ILE A 11 -6.682 1.788 -1.572 1.00 0.00 C ATOM 150 CD1 ILE A 11 -6.860 -1.373 -3.753 1.00 0.00 C ATOM 0 H ILE A 11 -5.946 3.245 -3.811 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.049 0.778 -4.857 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.406 0.989 -3.103 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.392 -0.850 -1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.005 -0.385 -2.232 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.168 1.304 -0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.284 2.793 -1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.748 1.847 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.232 -2.360 -3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.455 -0.979 -4.577 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.818 -1.452 -4.063 1.00 0.00 H new ATOM 162 N GLN A 12 -9.312 1.624 -5.109 1.00 0.00 N ATOM 163 CA GLN A 12 -10.791 1.722 -5.179 1.00 0.00 C ATOM 164 C GLN A 12 -11.500 0.749 -4.219 1.00 0.00 C ATOM 165 O GLN A 12 -12.612 1.022 -3.790 1.00 0.00 O ATOM 166 CB GLN A 12 -11.293 1.536 -6.612 1.00 0.00 C ATOM 167 CG GLN A 12 -10.884 2.724 -7.488 1.00 0.00 C ATOM 168 CD GLN A 12 -11.509 2.593 -8.880 1.00 0.00 C ATOM 169 OE1 GLN A 12 -11.125 1.767 -9.701 1.00 0.00 O ATOM 170 NE2 GLN A 12 -12.517 3.390 -9.147 1.00 0.00 N ATOM 0 H GLN A 12 -8.864 1.401 -5.998 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.047 2.730 -4.852 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.887 0.614 -7.028 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -12.378 1.434 -6.612 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.205 3.656 -7.023 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.798 2.767 -7.571 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.825 4.072 -8.454 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.992 3.327 -10.047 1.00 0.00 H new ATOM 179 N THR A 13 -10.748 -0.270 -3.808 1.00 0.00 N ATOM 180 CA THR A 13 -11.185 -1.307 -2.851 1.00 0.00 C ATOM 181 C THR A 13 -10.034 -1.857 -1.986 1.00 0.00 C ATOM 182 O THR A 13 -9.205 -2.622 -2.483 1.00 0.00 O ATOM 183 CB THR A 13 -12.019 -2.385 -3.567 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.358 -1.901 -3.466 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.941 -3.821 -3.045 1.00 0.00 C ATOM 0 H THR A 13 -9.792 -0.409 -4.135 1.00 0.00 H new ATOM 0 HA THR A 13 -11.846 -0.838 -2.122 1.00 0.00 H new ATOM 0 HB THR A 13 -11.622 -2.501 -4.575 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.358 -0.923 -3.530 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.581 -4.463 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.912 -4.175 -3.105 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.274 -3.850 -2.008 1.00 0.00 H new ATOM 193 N PRO A 14 -9.987 -1.476 -0.705 1.00 0.00 N ATOM 194 CA PRO A 14 -8.987 -2.001 0.230 1.00 0.00 C ATOM 195 C PRO A 14 -9.172 -3.492 0.521 1.00 0.00 C ATOM 196 O PRO A 14 -10.303 -3.959 0.679 1.00 0.00 O ATOM 197 CB PRO A 14 -9.154 -1.174 1.491 1.00 0.00 C ATOM 198 CG PRO A 14 -10.447 -0.381 1.384 1.00 0.00 C ATOM 199 CD PRO A 14 -10.865 -0.470 -0.078 1.00 0.00 C ATOM 0 HA PRO A 14 -7.985 -1.923 -0.191 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.179 -1.822 2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.306 -0.500 1.616 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.215 -0.795 2.037 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.297 0.656 1.686 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.912 -0.761 -0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.761 0.497 -0.571 1.00 0.00 H new ATOM 207 N LEU A 15 -8.063 -4.221 0.541 1.00 0.00 N ATOM 208 CA LEU A 15 -8.092 -5.683 0.779 1.00 0.00 C ATOM 209 C LEU A 15 -7.133 -6.112 1.902 1.00 0.00 C ATOM 210 O LEU A 15 -6.238 -5.353 2.243 1.00 0.00 O ATOM 211 CB LEU A 15 -7.889 -6.439 -0.547 1.00 0.00 C ATOM 212 CG LEU A 15 -6.869 -5.820 -1.484 1.00 0.00 C ATOM 213 CD1 LEU A 15 -5.755 -6.815 -1.766 1.00 0.00 C ATOM 214 CD2 LEU A 15 -7.555 -5.455 -2.803 1.00 0.00 C ATOM 0 H LEU A 15 -7.129 -3.838 0.397 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.079 -5.959 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.582 -7.461 -0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.847 -6.500 -1.064 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.449 -4.928 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.026 -6.364 -2.439 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.265 -7.087 -0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.174 -7.708 -2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.827 -5.010 -3.481 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.971 -6.354 -3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.356 -4.741 -2.611 1.00 0.00 H new ATOM 226 N PRO A 16 -7.347 -7.236 2.594 1.00 0.00 N ATOM 227 CA PRO A 16 -6.459 -7.634 3.700 1.00 0.00 C ATOM 228 C PRO A 16 -5.067 -8.000 3.174 1.00 0.00 C ATOM 229 O PRO A 16 -4.951 -8.509 2.061 1.00 0.00 O ATOM 230 CB PRO A 16 -7.160 -8.819 4.377 1.00 0.00 C ATOM 231 CG PRO A 16 -8.043 -9.422 3.279 1.00 0.00 C ATOM 232 CD PRO A 16 -8.384 -8.267 2.335 1.00 0.00 C ATOM 0 HA PRO A 16 -6.294 -6.826 4.412 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.439 -9.546 4.750 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.755 -8.493 5.230 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.519 -10.218 2.749 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.947 -9.861 3.701 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.367 -8.590 1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.383 -7.879 2.532 1.00 0.00 H new ATOM 240 N SER A 17 -4.053 -7.815 4.012 1.00 0.00 N ATOM 241 CA SER A 17 -2.652 -8.202 3.703 1.00 0.00 C ATOM 242 C SER A 17 -2.469 -9.670 3.288 1.00 0.00 C ATOM 243 O SER A 17 -1.545 -10.000 2.547 1.00 0.00 O ATOM 244 CB SER A 17 -1.687 -7.901 4.842 1.00 0.00 C ATOM 245 OG SER A 17 -2.078 -8.660 5.981 1.00 0.00 O ATOM 0 H SER A 17 -4.164 -7.391 4.933 1.00 0.00 H new ATOM 0 HA SER A 17 -2.413 -7.578 2.842 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.667 -8.154 4.551 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.697 -6.836 5.075 1.00 0.00 H new ATOM 0 HG SER A 17 -1.464 -8.477 6.722 1.00 0.00 H new ATOM 251 N ARG A 18 -3.481 -10.486 3.586 1.00 0.00 N ATOM 252 CA ARG A 18 -3.596 -11.885 3.121 1.00 0.00 C ATOM 253 C ARG A 18 -3.614 -11.996 1.587 1.00 0.00 C ATOM 254 O ARG A 18 -3.275 -13.032 1.018 1.00 0.00 O ATOM 255 CB ARG A 18 -4.882 -12.457 3.745 1.00 0.00 C ATOM 256 CG ARG A 18 -4.953 -13.979 3.610 1.00 0.00 C ATOM 257 CD ARG A 18 -5.809 -14.437 2.431 1.00 0.00 C ATOM 258 NE ARG A 18 -5.850 -15.905 2.382 1.00 0.00 N ATOM 259 CZ ARG A 18 -6.446 -16.713 3.272 1.00 0.00 C ATOM 260 NH1 ARG A 18 -7.083 -16.232 4.329 1.00 0.00 N ATOM 261 NH2 ARG A 18 -6.391 -18.029 3.121 1.00 0.00 N ATOM 0 H ARG A 18 -4.265 -10.194 4.170 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.722 -12.456 3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.927 -12.184 4.799 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.750 -12.009 3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.944 -14.375 3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.357 -14.401 4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.819 -14.040 2.528 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.400 -14.045 1.500 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.380 -16.353 1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.129 -15.225 4.482 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.528 -16.869 4.990 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.894 -18.431 2.326 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.845 -18.640 3.800 1.00 0.00 H new ATOM 275 N ALA A 19 -4.018 -10.911 0.935 1.00 0.00 N ATOM 276 CA ALA A 19 -4.021 -10.817 -0.535 1.00 0.00 C ATOM 277 C ALA A 19 -2.820 -10.018 -1.070 1.00 0.00 C ATOM 278 O ALA A 19 -2.630 -9.970 -2.272 1.00 0.00 O ATOM 279 CB ALA A 19 -5.361 -10.206 -0.967 1.00 0.00 C ATOM 0 H ALA A 19 -4.354 -10.069 1.402 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.915 -11.813 -0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.390 -10.125 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.178 -10.844 -0.629 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.468 -9.215 -0.526 1.00 0.00 H new ATOM 285 N ILE A 20 -1.943 -9.557 -0.184 1.00 0.00 N ATOM 286 CA ILE A 20 -0.737 -8.793 -0.535 1.00 0.00 C ATOM 287 C ILE A 20 0.472 -9.714 -0.370 1.00 0.00 C ATOM 288 O ILE A 20 0.802 -10.180 0.716 1.00 0.00 O ATOM 289 CB ILE A 20 -0.643 -7.535 0.343 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.684 -6.484 -0.061 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.753 -6.888 0.302 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.108 -6.695 0.452 1.00 0.00 C ATOM 0 H ILE A 20 -2.047 -9.704 0.820 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.773 -8.451 -1.569 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.840 -7.874 1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.338 -5.511 0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.718 -6.440 -1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.763 -6.004 0.939 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.495 -7.602 0.659 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.990 -6.600 -0.722 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.746 -5.885 0.098 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.490 -7.647 0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.105 -6.704 1.542 1.00 0.00 H new ATOM 304 N VAL A 21 1.156 -9.869 -1.504 1.00 0.00 N ATOM 305 CA VAL A 21 2.384 -10.687 -1.579 1.00 0.00 C ATOM 306 C VAL A 21 3.660 -9.834 -1.553 1.00 0.00 C ATOM 307 O VAL A 21 4.590 -10.117 -0.806 1.00 0.00 O ATOM 308 CB VAL A 21 2.350 -11.679 -2.757 1.00 0.00 C ATOM 309 CG1 VAL A 21 1.317 -12.774 -2.506 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.118 -11.047 -4.140 1.00 0.00 C ATOM 0 H VAL A 21 0.886 -9.441 -2.389 1.00 0.00 H new ATOM 0 HA VAL A 21 2.413 -11.292 -0.673 1.00 0.00 H new ATOM 0 HB VAL A 21 3.355 -12.100 -2.794 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.307 -13.465 -3.349 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.574 -13.315 -1.596 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.330 -12.325 -2.394 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.111 -11.828 -4.900 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.160 -10.526 -4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.918 -10.338 -4.355 1.00 0.00 H new ATOM 320 N GLY A 22 3.627 -8.745 -2.320 1.00 0.00 N ATOM 321 CA GLY A 22 4.742 -7.787 -2.418 1.00 0.00 C ATOM 322 C GLY A 22 4.159 -6.380 -2.498 1.00 0.00 C ATOM 323 O GLY A 22 2.989 -6.209 -2.861 1.00 0.00 O ATOM 0 H GLY A 22 2.824 -8.496 -2.897 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.398 -7.878 -1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.347 -7.998 -3.300 1.00 0.00 H new ATOM 327 N PHE A 23 4.870 -5.450 -1.892 1.00 0.00 N ATOM 328 CA PHE A 23 4.482 -4.037 -1.880 1.00 0.00 C ATOM 329 C PHE A 23 5.642 -3.096 -1.592 1.00 0.00 C ATOM 330 O PHE A 23 6.698 -3.534 -1.132 1.00 0.00 O ATOM 331 CB PHE A 23 3.321 -3.792 -0.911 1.00 0.00 C ATOM 332 CG PHE A 23 3.689 -4.046 0.539 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.869 -5.369 0.985 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.842 -2.934 1.384 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.253 -5.604 2.319 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.191 -3.160 2.723 1.00 0.00 C ATOM 337 CZ PHE A 23 4.400 -4.486 3.167 1.00 0.00 C ATOM 0 H PHE A 23 5.737 -5.644 -1.390 1.00 0.00 H new ATOM 0 HA PHE A 23 4.147 -3.806 -2.891 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.979 -2.763 -1.017 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.485 -4.436 -1.185 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.714 -6.197 0.309 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.695 -1.931 1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.429 -6.606 2.681 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.299 -2.331 3.407 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.683 -4.650 4.196 1.00 0.00 H new ATOM 347 N THR A 24 5.372 -1.814 -1.763 1.00 0.00 N ATOM 348 CA THR A 24 6.384 -0.756 -1.625 1.00 0.00 C ATOM 349 C THR A 24 5.726 0.524 -1.081 1.00 0.00 C ATOM 350 O THR A 24 4.503 0.683 -1.053 1.00 0.00 O ATOM 351 CB THR A 24 7.064 -0.507 -2.985 1.00 0.00 C ATOM 352 OG1 THR A 24 7.048 -1.704 -3.784 1.00 0.00 O ATOM 353 CG2 THR A 24 8.520 -0.074 -2.777 1.00 0.00 C ATOM 0 H THR A 24 4.444 -1.466 -2.003 1.00 0.00 H new ATOM 0 HA THR A 24 7.151 -1.068 -0.916 1.00 0.00 H new ATOM 0 HB THR A 24 6.513 0.281 -3.498 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.482 -1.529 -4.645 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.990 0.099 -3.745 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.546 0.845 -2.192 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.060 -0.858 -2.246 1.00 0.00 H new ATOM 361 N ARG A 25 6.599 1.409 -0.626 1.00 0.00 N ATOM 362 CA ARG A 25 6.220 2.701 -0.045 1.00 0.00 C ATOM 363 C ARG A 25 6.160 3.785 -1.130 1.00 0.00 C ATOM 364 O ARG A 25 6.931 3.758 -2.094 1.00 0.00 O ATOM 365 CB ARG A 25 7.272 3.072 1.008 1.00 0.00 C ATOM 366 CG ARG A 25 7.152 2.160 2.222 1.00 0.00 C ATOM 367 CD ARG A 25 6.841 2.919 3.516 1.00 0.00 C ATOM 368 NE ARG A 25 5.588 3.685 3.393 1.00 0.00 N ATOM 369 CZ ARG A 25 5.502 4.996 3.167 1.00 0.00 C ATOM 370 NH1 ARG A 25 6.600 5.735 3.032 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.321 5.586 3.029 1.00 0.00 N ATOM 0 H ARG A 25 7.607 1.254 -0.647 1.00 0.00 H new ATOM 0 HA ARG A 25 5.232 2.628 0.410 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.271 2.988 0.579 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.142 4.111 1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.367 1.426 2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.083 1.607 2.347 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.761 2.215 4.344 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.663 3.595 3.751 1.00 0.00 H new ATOM 0 HE ARG A 25 4.713 3.169 3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.520 5.299 3.101 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.522 6.737 2.859 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.465 5.035 3.096 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.270 6.590 2.856 1.00 0.00 H new ATOM 385 N GLN A 26 5.221 4.714 -0.964 1.00 0.00 N ATOM 386 CA GLN A 26 5.091 5.842 -1.891 1.00 0.00 C ATOM 387 C GLN A 26 4.942 7.134 -1.094 1.00 0.00 C ATOM 388 O GLN A 26 3.975 7.380 -0.385 1.00 0.00 O ATOM 389 CB GLN A 26 3.878 5.695 -2.797 1.00 0.00 C ATOM 390 CG GLN A 26 3.946 6.521 -4.080 1.00 0.00 C ATOM 391 CD GLN A 26 2.570 6.544 -4.735 1.00 0.00 C ATOM 392 OE1 GLN A 26 2.244 5.914 -5.729 1.00 0.00 O ATOM 393 NE2 GLN A 26 1.697 7.314 -4.133 1.00 0.00 N ATOM 0 H GLN A 26 4.542 4.711 -0.203 1.00 0.00 H new ATOM 0 HA GLN A 26 5.986 5.863 -2.512 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.762 4.644 -3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.986 5.984 -2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.272 7.537 -3.856 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.680 6.094 -4.763 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.968 7.841 -3.303 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.746 7.387 -4.495 1.00 0.00 H new ATOM 402 N MET A 27 6.016 7.904 -1.224 1.00 0.00 N ATOM 403 CA MET A 27 6.152 9.232 -0.617 1.00 0.00 C ATOM 404 C MET A 27 5.284 10.251 -1.368 1.00 0.00 C ATOM 405 O MET A 27 4.938 10.084 -2.532 1.00 0.00 O ATOM 406 CB MET A 27 7.629 9.629 -0.690 1.00 0.00 C ATOM 407 CG MET A 27 8.546 8.644 0.034 1.00 0.00 C ATOM 408 SD MET A 27 10.279 8.741 -0.543 1.00 0.00 S ATOM 409 CE MET A 27 10.259 7.481 -1.808 1.00 0.00 C ATOM 0 H MET A 27 6.834 7.622 -1.763 1.00 0.00 H new ATOM 0 HA MET A 27 5.818 9.213 0.420 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.930 9.697 -1.735 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.755 10.621 -0.256 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.512 8.842 1.105 1.00 0.00 H new ATOM 0 HG3 MET A 27 8.174 7.630 -0.115 1.00 0.00 H new ATOM 0 HE1 MET A 27 11.246 7.409 -2.265 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.995 6.522 -1.362 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.524 7.742 -2.570 1.00 0.00 H new ATOM 419 N ALA A 28 5.034 11.345 -0.665 1.00 0.00 N ATOM 420 CA ALA A 28 4.257 12.499 -1.174 1.00 0.00 C ATOM 421 C ALA A 28 5.202 13.554 -1.752 1.00 0.00 C ATOM 422 O ALA A 28 5.910 14.228 -1.012 1.00 0.00 O ATOM 423 CB ALA A 28 3.468 13.085 -0.002 1.00 0.00 C ATOM 0 H ALA A 28 5.364 11.472 0.292 1.00 0.00 H new ATOM 0 HA ALA A 28 3.579 12.181 -1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.885 13.939 -0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.797 12.326 0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.159 13.409 0.776 1.00 0.00 H new ATOM 429 N ASP A 29 5.352 13.510 -3.081 1.00 0.00 N ATOM 430 CA ASP A 29 6.215 14.428 -3.857 1.00 0.00 C ATOM 431 C ASP A 29 6.233 14.109 -5.356 1.00 0.00 C ATOM 432 O ASP A 29 6.187 15.030 -6.166 1.00 0.00 O ATOM 433 CB ASP A 29 7.684 14.437 -3.399 1.00 0.00 C ATOM 434 CG ASP A 29 8.078 15.705 -2.634 1.00 0.00 C ATOM 435 OD1 ASP A 29 7.393 16.743 -2.820 1.00 0.00 O ATOM 436 OD2 ASP A 29 9.145 15.645 -1.994 1.00 0.00 O ATOM 0 H ASP A 29 4.871 12.825 -3.664 1.00 0.00 H new ATOM 0 HA ASP A 29 5.761 15.402 -3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.864 13.569 -2.765 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.329 14.333 -4.272 1.00 0.00 H new ATOM 442 N GLU A 30 6.521 12.842 -5.652 1.00 0.00 N ATOM 443 CA GLU A 30 6.645 12.339 -7.034 1.00 0.00 C ATOM 444 C GLU A 30 5.317 12.520 -7.810 1.00 0.00 C ATOM 445 O GLU A 30 4.546 13.425 -7.523 1.00 0.00 O ATOM 446 CB GLU A 30 7.126 10.880 -6.957 1.00 0.00 C ATOM 447 CG GLU A 30 8.009 10.557 -8.172 1.00 0.00 C ATOM 448 CD GLU A 30 8.190 9.057 -8.421 1.00 0.00 C ATOM 449 OE1 GLU A 30 8.413 8.317 -7.435 1.00 0.00 O ATOM 450 OE2 GLU A 30 8.043 8.690 -9.604 1.00 0.00 O ATOM 0 H GLU A 30 6.677 12.127 -4.942 1.00 0.00 H new ATOM 0 HA GLU A 30 7.379 12.912 -7.601 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.687 10.721 -6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.270 10.206 -6.929 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.571 11.013 -9.060 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.989 11.013 -8.029 1.00 0.00 H new ATOM 457 N ALA A 31 4.975 11.573 -8.689 1.00 0.00 N ATOM 458 CA ALA A 31 3.678 11.534 -9.390 1.00 0.00 C ATOM 459 C ALA A 31 2.479 11.623 -8.423 1.00 0.00 C ATOM 460 O ALA A 31 1.403 12.116 -8.773 1.00 0.00 O ATOM 461 CB ALA A 31 3.585 10.251 -10.224 1.00 0.00 C ATOM 0 H ALA A 31 5.594 10.802 -8.940 1.00 0.00 H new ATOM 0 HA ALA A 31 3.630 12.409 -10.038 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.626 10.222 -10.742 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.393 10.233 -10.955 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.669 9.384 -9.569 1.00 0.00 H new ATOM 467 N CYS A 32 2.736 11.239 -7.178 1.00 0.00 N ATOM 468 CA CYS A 32 1.782 11.406 -6.082 1.00 0.00 C ATOM 469 C CYS A 32 2.189 12.563 -5.171 1.00 0.00 C ATOM 470 O CYS A 32 3.349 12.661 -4.766 1.00 0.00 O ATOM 471 CB CYS A 32 1.655 10.127 -5.280 1.00 0.00 C ATOM 472 SG CYS A 32 0.016 10.009 -4.467 1.00 0.00 S ATOM 0 H CYS A 32 3.614 10.802 -6.897 1.00 0.00 H new ATOM 0 HA CYS A 32 0.811 11.640 -6.520 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.801 9.268 -5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.441 10.089 -4.526 1.00 0.00 H new ATOM 0 HG CYS A 32 0.166 10.072 -3.177 1.00 0.00 H new ATOM 477 N ASP A 33 1.164 13.301 -4.754 1.00 0.00 N ATOM 478 CA ASP A 33 1.315 14.400 -3.782 1.00 0.00 C ATOM 479 C ASP A 33 0.980 13.953 -2.350 1.00 0.00 C ATOM 480 O ASP A 33 1.087 14.730 -1.413 1.00 0.00 O ATOM 481 CB ASP A 33 0.423 15.566 -4.216 1.00 0.00 C ATOM 482 CG ASP A 33 0.656 16.834 -3.379 1.00 0.00 C ATOM 483 OD1 ASP A 33 -0.313 17.285 -2.720 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.807 17.310 -3.407 1.00 0.00 O ATOM 0 H ASP A 33 0.206 13.162 -5.074 1.00 0.00 H new ATOM 0 HA ASP A 33 2.358 14.717 -3.769 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.610 15.790 -5.266 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.622 15.268 -4.134 1.00 0.00 H new ATOM 490 N ILE A 34 0.506 12.709 -2.230 1.00 0.00 N ATOM 491 CA ILE A 34 0.128 12.119 -0.943 1.00 0.00 C ATOM 492 C ILE A 34 0.900 10.804 -0.781 1.00 0.00 C ATOM 493 O ILE A 34 1.451 10.248 -1.743 1.00 0.00 O ATOM 494 CB ILE A 34 -1.395 11.929 -0.782 1.00 0.00 C ATOM 495 CG1 ILE A 34 -1.950 10.726 -1.568 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.119 13.240 -1.128 1.00 0.00 C ATOM 497 CD1 ILE A 34 -3.413 10.390 -1.281 1.00 0.00 C ATOM 0 H ILE A 34 0.374 12.082 -3.024 1.00 0.00 H new ATOM 0 HA ILE A 34 0.398 12.810 -0.144 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.589 11.686 0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.840 10.925 -2.634 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.340 9.851 -1.343 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.194 13.103 -1.013 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.781 14.030 -0.458 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.896 13.518 -2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.713 9.530 -1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.532 10.154 -0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.039 11.245 -1.535 1.00 0.00 H new ATOM 509 N ASN A 35 0.813 10.291 0.419 1.00 0.00 N ATOM 510 CA ASN A 35 1.408 8.989 0.738 1.00 0.00 C ATOM 511 C ASN A 35 0.468 7.896 0.218 1.00 0.00 C ATOM 512 O ASN A 35 -0.753 7.989 0.368 1.00 0.00 O ATOM 513 CB ASN A 35 1.563 8.909 2.259 1.00 0.00 C ATOM 514 CG ASN A 35 2.374 10.051 2.875 1.00 0.00 C ATOM 515 OD1 ASN A 35 1.902 11.162 3.044 1.00 0.00 O ATOM 516 ND2 ASN A 35 3.607 9.787 3.221 1.00 0.00 N ATOM 0 H ASN A 35 0.339 10.743 1.201 1.00 0.00 H new ATOM 0 HA ASN A 35 2.385 8.859 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.572 8.898 2.712 1.00 0.00 H new ATOM 0 HB3 ASN A 35 2.040 7.963 2.514 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.187 10.515 3.638 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.989 8.853 3.074 1.00 0.00 H new ATOM 523 N ALA A 36 1.054 6.923 -0.468 1.00 0.00 N ATOM 524 CA ALA A 36 0.331 5.720 -0.925 1.00 0.00 C ATOM 525 C ALA A 36 1.197 4.471 -0.796 1.00 0.00 C ATOM 526 O ALA A 36 2.373 4.562 -0.487 1.00 0.00 O ATOM 527 CB ALA A 36 -0.241 5.861 -2.341 1.00 0.00 C ATOM 0 H ALA A 36 2.040 6.935 -0.728 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.527 5.610 -0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.760 4.943 -2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.941 6.696 -2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.571 6.044 -3.045 1.00 0.00 H new ATOM 533 N ILE A 37 0.524 3.333 -0.708 1.00 0.00 N ATOM 534 CA ILE A 37 1.220 2.056 -0.526 1.00 0.00 C ATOM 535 C ILE A 37 0.924 1.177 -1.721 1.00 0.00 C ATOM 536 O ILE A 37 -0.212 0.753 -1.926 1.00 0.00 O ATOM 537 CB ILE A 37 0.844 1.376 0.793 1.00 0.00 C ATOM 538 CG1 ILE A 37 1.129 2.343 1.944 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.522 0.009 0.995 1.00 0.00 C ATOM 540 CD1 ILE A 37 2.536 2.943 2.060 1.00 0.00 C ATOM 0 H ILE A 37 -0.492 3.261 -0.758 1.00 0.00 H new ATOM 0 HA ILE A 37 2.293 2.236 -0.464 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.221 1.146 0.766 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.421 3.168 1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.912 1.822 2.877 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.210 -0.414 1.950 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.232 -0.664 0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.605 0.136 0.991 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.579 3.606 2.924 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.264 2.141 2.182 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.766 3.508 1.157 1.00 0.00 H new ATOM 552 N ILE A 38 1.991 1.096 -2.499 1.00 0.00 N ATOM 553 CA ILE A 38 2.020 0.319 -3.744 1.00 0.00 C ATOM 554 C ILE A 38 1.978 -1.171 -3.418 1.00 0.00 C ATOM 555 O ILE A 38 3.000 -1.735 -3.062 1.00 0.00 O ATOM 556 CB ILE A 38 3.241 0.784 -4.561 1.00 0.00 C ATOM 557 CG1 ILE A 38 2.794 1.923 -5.444 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.907 -0.228 -5.474 1.00 0.00 C ATOM 559 CD1 ILE A 38 3.474 3.172 -4.929 1.00 0.00 C ATOM 0 H ILE A 38 2.871 1.568 -2.290 1.00 0.00 H new ATOM 0 HA ILE A 38 1.144 0.490 -4.369 1.00 0.00 H new ATOM 0 HB ILE A 38 3.988 1.030 -3.806 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.066 1.736 -6.483 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.710 2.033 -5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.749 0.240 -5.983 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.264 -1.072 -4.883 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.187 -0.581 -6.213 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.179 4.025 -5.540 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.178 3.347 -3.895 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.555 3.045 -4.981 1.00 0.00 H new ATOM 571 N PHE A 39 0.785 -1.723 -3.432 1.00 0.00 N ATOM 572 CA PHE A 39 0.538 -3.154 -3.198 1.00 0.00 C ATOM 573 C PHE A 39 0.562 -3.955 -4.489 1.00 0.00 C ATOM 574 O PHE A 39 0.208 -3.454 -5.546 1.00 0.00 O ATOM 575 CB PHE A 39 -0.800 -3.375 -2.487 1.00 0.00 C ATOM 576 CG PHE A 39 -0.739 -2.888 -1.047 1.00 0.00 C ATOM 577 CD1 PHE A 39 0.051 -3.646 -0.167 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.565 -1.857 -0.566 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.029 -3.428 1.211 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.628 -1.612 0.825 1.00 0.00 C ATOM 581 CZ PHE A 39 -0.877 -2.409 1.707 1.00 0.00 C ATOM 0 H PHE A 39 -0.067 -1.191 -3.609 1.00 0.00 H new ATOM 0 HA PHE A 39 1.348 -3.508 -2.559 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.591 -2.847 -3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.055 -4.435 -2.506 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.721 -4.398 -0.556 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.146 -1.258 -1.252 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.552 -4.032 1.892 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.250 -0.817 1.208 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.948 -2.242 2.772 1.00 0.00 H new ATOM 591 N HIS A 40 1.025 -5.189 -4.395 1.00 0.00 N ATOM 592 CA HIS A 40 1.126 -6.092 -5.549 1.00 0.00 C ATOM 593 C HIS A 40 0.582 -7.437 -5.096 1.00 0.00 C ATOM 594 O HIS A 40 1.238 -8.195 -4.375 1.00 0.00 O ATOM 595 CB HIS A 40 2.584 -6.281 -5.982 1.00 0.00 C ATOM 596 CG HIS A 40 3.324 -4.962 -6.121 1.00 0.00 C ATOM 597 ND1 HIS A 40 4.355 -4.557 -5.381 1.00 0.00 N flip ATOM 598 CD2 HIS A 40 3.089 -4.032 -7.038 1.00 0.00 C flip ATOM 599 CE1 HIS A 40 4.747 -3.379 -5.830 1.00 0.00 C flip ATOM 600 NE2 HIS A 40 3.996 -3.088 -6.881 1.00 0.00 N flip ATOM 0 H HIS A 40 1.344 -5.602 -3.519 1.00 0.00 H new ATOM 0 HA HIS A 40 0.574 -5.678 -6.392 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.098 -6.907 -5.253 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.611 -6.812 -6.934 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.301 -4.046 -7.776 1.00 0.00 H new ATOM 0 HE1 HIS A 40 5.534 -2.766 -5.417 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.102 -2.265 -7.474 1.00 0.00 H new ATOM 609 N THR A 41 -0.734 -7.507 -5.224 1.00 0.00 N ATOM 610 CA THR A 41 -1.484 -8.709 -4.851 1.00 0.00 C ATOM 611 C THR A 41 -1.113 -9.871 -5.794 1.00 0.00 C ATOM 612 O THR A 41 -0.221 -9.758 -6.639 1.00 0.00 O ATOM 613 CB THR A 41 -2.992 -8.442 -4.843 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.493 -8.602 -6.160 1.00 0.00 O ATOM 615 CG2 THR A 41 -3.394 -7.109 -4.215 1.00 0.00 C ATOM 0 H THR A 41 -1.311 -6.747 -5.584 1.00 0.00 H new ATOM 0 HA THR A 41 -1.210 -8.994 -3.835 1.00 0.00 H new ATOM 0 HB THR A 41 -3.455 -9.178 -4.186 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.974 -8.046 -6.777 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.478 -7.002 -4.251 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.061 -7.081 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.930 -6.292 -4.767 1.00 0.00 H new ATOM 623 N LYS A 42 -1.848 -10.973 -5.687 1.00 0.00 N ATOM 624 CA LYS A 42 -1.659 -12.119 -6.598 1.00 0.00 C ATOM 625 C LYS A 42 -2.576 -12.064 -7.842 1.00 0.00 C ATOM 626 O LYS A 42 -2.363 -12.794 -8.814 1.00 0.00 O ATOM 627 CB LYS A 42 -1.819 -13.441 -5.830 1.00 0.00 C ATOM 628 CG LYS A 42 -3.259 -13.739 -5.408 1.00 0.00 C ATOM 629 CD LYS A 42 -3.270 -14.474 -4.078 1.00 0.00 C ATOM 630 CE LYS A 42 -4.013 -13.638 -3.034 1.00 0.00 C ATOM 631 NZ LYS A 42 -5.446 -13.967 -3.038 1.00 0.00 N ATOM 0 H LYS A 42 -2.578 -11.106 -4.987 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.641 -12.060 -6.983 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.456 -14.259 -6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.188 -13.413 -4.942 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.822 -12.809 -5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.752 -14.342 -6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.753 -15.445 -4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.249 -14.663 -3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.594 -13.823 -2.045 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.876 -12.577 -3.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.936 -13.391 -2.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.845 -13.768 -3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.571 -14.975 -2.815 1.00 0.00 H new ATOM 645 N LYS A 43 -3.617 -11.233 -7.761 1.00 0.00 N ATOM 646 CA LYS A 43 -4.604 -11.064 -8.842 1.00 0.00 C ATOM 647 C LYS A 43 -5.074 -9.595 -8.970 1.00 0.00 C ATOM 648 O LYS A 43 -6.256 -9.280 -9.074 1.00 0.00 O ATOM 649 CB LYS A 43 -5.764 -12.029 -8.589 1.00 0.00 C ATOM 650 CG LYS A 43 -6.484 -12.390 -9.898 1.00 0.00 C ATOM 651 CD LYS A 43 -7.895 -11.798 -9.955 1.00 0.00 C ATOM 652 CE LYS A 43 -8.486 -11.969 -11.357 1.00 0.00 C ATOM 653 NZ LYS A 43 -9.856 -11.434 -11.375 1.00 0.00 N ATOM 0 H LYS A 43 -3.804 -10.654 -6.943 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.144 -11.303 -9.801 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.389 -12.936 -8.115 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.472 -11.576 -7.895 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.903 -12.025 -10.745 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.541 -13.474 -9.994 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.533 -12.290 -9.221 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.864 -10.741 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.870 -11.448 -12.090 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.491 -13.023 -11.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -10.261 -11.548 -12.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.439 -11.950 -10.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.838 -10.424 -11.126 1.00 0.00 H new ATOM 667 N ARG A 44 -4.095 -8.693 -8.881 1.00 0.00 N ATOM 668 CA ARG A 44 -4.338 -7.238 -8.985 1.00 0.00 C ATOM 669 C ARG A 44 -2.983 -6.556 -9.062 1.00 0.00 C ATOM 670 O ARG A 44 -2.071 -6.807 -8.263 1.00 0.00 O ATOM 671 CB ARG A 44 -5.086 -6.727 -7.739 1.00 0.00 C ATOM 672 CG ARG A 44 -6.069 -5.621 -8.067 1.00 0.00 C ATOM 673 CD ARG A 44 -6.688 -5.116 -6.770 1.00 0.00 C ATOM 674 NE ARG A 44 -7.141 -3.742 -7.051 1.00 0.00 N ATOM 675 CZ ARG A 44 -8.000 -3.034 -6.335 1.00 0.00 C ATOM 676 NH1 ARG A 44 -8.550 -3.527 -5.232 1.00 0.00 N ATOM 677 NH2 ARG A 44 -8.282 -1.793 -6.699 1.00 0.00 N ATOM 0 H ARG A 44 -3.116 -8.939 -8.736 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.944 -7.022 -9.865 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.619 -7.556 -7.273 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.363 -6.362 -7.009 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.562 -4.807 -8.586 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.845 -5.992 -8.737 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.521 -5.748 -6.462 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.961 -5.130 -5.958 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.754 -3.292 -7.880 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.313 -4.469 -4.921 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.210 -2.964 -4.695 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.839 -1.390 -7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.943 -1.239 -6.154 1.00 0.00 H new ATOM 691 N LYS A 45 -2.877 -5.744 -10.114 1.00 0.00 N ATOM 692 CA LYS A 45 -1.667 -4.955 -10.393 1.00 0.00 C ATOM 693 C LYS A 45 -1.389 -3.986 -9.231 1.00 0.00 C ATOM 694 O LYS A 45 -2.095 -3.983 -8.213 1.00 0.00 O ATOM 695 CB LYS A 45 -1.870 -4.218 -11.722 1.00 0.00 C ATOM 696 CG LYS A 45 -0.536 -4.143 -12.477 1.00 0.00 C ATOM 697 CD LYS A 45 -0.313 -2.782 -13.146 1.00 0.00 C ATOM 698 CE LYS A 45 -0.996 -2.645 -14.507 1.00 0.00 C ATOM 699 NZ LYS A 45 -0.006 -2.822 -15.575 1.00 0.00 N ATOM 0 H LYS A 45 -3.622 -5.612 -10.798 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.794 -5.602 -10.481 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.614 -4.737 -12.327 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.253 -3.214 -11.538 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.281 -4.341 -11.784 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.507 -4.925 -13.235 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.681 -1.998 -12.485 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.758 -2.619 -13.269 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.787 -3.388 -14.604 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.466 -1.665 -14.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.473 -2.728 -16.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.734 -2.097 -15.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.423 -3.766 -15.498 1.00 0.00 H new ATOM 713 N SER A 46 -0.335 -3.182 -9.376 1.00 0.00 N ATOM 714 CA SER A 46 0.053 -2.164 -8.381 1.00 0.00 C ATOM 715 C SER A 46 -1.140 -1.362 -7.861 1.00 0.00 C ATOM 716 O SER A 46 -1.925 -0.803 -8.608 1.00 0.00 O ATOM 717 CB SER A 46 1.114 -1.195 -8.927 1.00 0.00 C ATOM 718 OG SER A 46 1.316 -1.390 -10.327 1.00 0.00 O ATOM 0 H SER A 46 0.281 -3.214 -10.189 1.00 0.00 H new ATOM 0 HA SER A 46 0.479 -2.725 -7.549 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.802 -0.167 -8.741 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.054 -1.344 -8.396 1.00 0.00 H new ATOM 0 HG SER A 46 1.994 -0.761 -10.650 1.00 0.00 H new ATOM 724 N VAL A 47 -1.326 -1.502 -6.561 1.00 0.00 N ATOM 725 CA VAL A 47 -2.451 -0.877 -5.842 1.00 0.00 C ATOM 726 C VAL A 47 -1.892 0.288 -5.029 1.00 0.00 C ATOM 727 O VAL A 47 -0.997 0.096 -4.233 1.00 0.00 O ATOM 728 CB VAL A 47 -3.106 -1.996 -5.006 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.598 -1.592 -3.605 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.200 -2.654 -5.837 1.00 0.00 C ATOM 0 H VAL A 47 -0.708 -2.050 -5.962 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.223 -0.454 -6.485 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.316 -2.712 -4.778 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.039 -2.457 -3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.757 -1.227 -3.015 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.347 -0.805 -3.695 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.671 -3.447 -5.256 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.949 -1.910 -6.108 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.765 -3.077 -6.742 1.00 0.00 H new ATOM 740 N CYS A 48 -2.523 1.447 -5.151 1.00 0.00 N ATOM 741 CA CYS A 48 -2.099 2.612 -4.361 1.00 0.00 C ATOM 742 C CYS A 48 -3.031 2.858 -3.176 1.00 0.00 C ATOM 743 O CYS A 48 -4.145 3.362 -3.316 1.00 0.00 O ATOM 744 CB CYS A 48 -1.968 3.872 -5.207 1.00 0.00 C ATOM 745 SG CYS A 48 -0.608 3.680 -6.412 1.00 0.00 S ATOM 0 H CYS A 48 -3.314 1.613 -5.773 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.108 2.373 -3.974 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.904 4.067 -5.731 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.777 4.732 -4.565 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.508 4.760 -7.129 1.00 0.00 H new ATOM 750 N ALA A 49 -2.541 2.503 -2.010 1.00 0.00 N ATOM 751 CA ALA A 49 -3.352 2.611 -0.798 1.00 0.00 C ATOM 752 C ALA A 49 -2.782 3.585 0.218 1.00 0.00 C ATOM 753 O ALA A 49 -1.702 3.355 0.753 1.00 0.00 O ATOM 754 CB ALA A 49 -3.447 1.211 -0.209 1.00 0.00 C ATOM 0 H ALA A 49 -1.599 2.140 -1.866 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.333 3.010 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.045 1.239 0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -3.917 0.543 -0.931 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.447 0.846 0.025 1.00 0.00 H new ATOM 760 N ASP A 50 -3.492 4.660 0.494 1.00 0.00 N ATOM 761 CA ASP A 50 -2.972 5.686 1.436 1.00 0.00 C ATOM 762 C ASP A 50 -2.646 5.054 2.818 1.00 0.00 C ATOM 763 O ASP A 50 -3.518 4.377 3.359 1.00 0.00 O ATOM 764 CB ASP A 50 -3.968 6.834 1.561 1.00 0.00 C ATOM 765 CG ASP A 50 -3.403 8.114 2.174 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.855 9.187 1.732 1.00 0.00 O ATOM 767 OD2 ASP A 50 -2.623 8.002 3.139 1.00 0.00 O ATOM 0 H ASP A 50 -4.411 4.863 0.101 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.040 6.090 1.040 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.359 7.065 0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.811 6.500 2.167 1.00 0.00 H new ATOM 773 N PRO A 51 -1.413 5.225 3.330 1.00 0.00 N ATOM 774 CA PRO A 51 -0.947 4.739 4.641 1.00 0.00 C ATOM 775 C PRO A 51 -1.555 5.495 5.825 1.00 0.00 C ATOM 776 O PRO A 51 -0.879 5.992 6.720 1.00 0.00 O ATOM 777 CB PRO A 51 0.578 4.788 4.609 1.00 0.00 C ATOM 778 CG PRO A 51 0.857 5.907 3.629 1.00 0.00 C ATOM 779 CD PRO A 51 -0.284 5.838 2.627 1.00 0.00 C ATOM 0 HA PRO A 51 -1.288 3.717 4.805 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.997 4.998 5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.006 3.843 4.276 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.885 6.874 4.131 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.822 5.773 3.140 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.545 6.833 2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.001 5.247 1.756 1.00 0.00 H new ATOM 787 N LYS A 52 -2.867 5.521 5.771 1.00 0.00 N ATOM 788 CA LYS A 52 -3.727 6.103 6.828 1.00 0.00 C ATOM 789 C LYS A 52 -4.797 5.122 7.322 1.00 0.00 C ATOM 790 O LYS A 52 -5.660 5.461 8.125 1.00 0.00 O ATOM 791 CB LYS A 52 -4.334 7.425 6.339 1.00 0.00 C ATOM 792 CG LYS A 52 -5.014 7.387 4.975 1.00 0.00 C ATOM 793 CD LYS A 52 -6.387 6.723 4.927 1.00 0.00 C ATOM 794 CE LYS A 52 -7.454 7.780 4.710 1.00 0.00 C ATOM 795 NZ LYS A 52 -8.544 7.511 5.652 1.00 0.00 N ATOM 0 H LYS A 52 -3.395 5.137 4.987 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.100 6.312 7.695 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.063 7.761 7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.543 8.175 6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.115 8.410 4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.357 6.866 4.278 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.419 5.988 4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.576 6.186 5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.044 8.777 4.874 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.819 7.750 3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.294 8.221 5.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.932 6.563 5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.181 7.558 6.625 1.00 0.00 H new ATOM 809 N GLN A 53 -4.767 3.923 6.747 1.00 0.00 N ATOM 810 CA GLN A 53 -5.752 2.867 7.064 1.00 0.00 C ATOM 811 C GLN A 53 -5.086 1.870 8.022 1.00 0.00 C ATOM 812 O GLN A 53 -3.874 1.883 8.153 1.00 0.00 O ATOM 813 CB GLN A 53 -6.189 2.146 5.796 1.00 0.00 C ATOM 814 CG GLN A 53 -6.550 3.127 4.670 1.00 0.00 C ATOM 815 CD GLN A 53 -7.802 2.732 3.902 1.00 0.00 C ATOM 816 OE1 GLN A 53 -8.734 2.131 4.416 1.00 0.00 O ATOM 817 NE2 GLN A 53 -7.820 3.088 2.640 1.00 0.00 N ATOM 0 H GLN A 53 -4.071 3.648 6.054 1.00 0.00 H new ATOM 0 HA GLN A 53 -6.635 3.311 7.523 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.388 1.487 5.460 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.050 1.515 6.016 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -6.692 4.120 5.096 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.713 3.195 3.975 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.027 3.589 2.240 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.627 2.864 2.058 1.00 0.00 H new ATOM 826 N ASN A 54 -5.870 0.892 8.446 1.00 0.00 N ATOM 827 CA ASN A 54 -5.386 -0.204 9.318 1.00 0.00 C ATOM 828 C ASN A 54 -4.714 -1.328 8.539 1.00 0.00 C ATOM 829 O ASN A 54 -3.589 -1.678 8.852 1.00 0.00 O ATOM 830 CB ASN A 54 -6.504 -0.754 10.202 1.00 0.00 C ATOM 831 CG ASN A 54 -7.727 -1.091 9.351 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.504 -0.079 9.050 1.00 0.00 O flip ATOM 833 ND2 ASN A 54 -7.845 -2.151 8.751 1.00 0.00 N flip ATOM 0 H ASN A 54 -6.859 0.821 8.205 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.624 0.238 9.961 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.159 -1.645 10.726 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.771 -0.020 10.963 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -7.241 -2.939 8.984 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -8.547 -2.246 8.018 1.00 0.00 H new ATOM 840 N TRP A 55 -5.278 -1.663 7.377 1.00 0.00 N ATOM 841 CA TRP A 55 -4.741 -2.727 6.496 1.00 0.00 C ATOM 842 C TRP A 55 -3.458 -2.251 5.798 1.00 0.00 C ATOM 843 O TRP A 55 -2.437 -2.930 5.811 1.00 0.00 O ATOM 844 CB TRP A 55 -5.813 -3.141 5.479 1.00 0.00 C ATOM 845 CG TRP A 55 -6.051 -2.106 4.368 1.00 0.00 C ATOM 846 CD1 TRP A 55 -6.821 -1.032 4.428 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.487 -2.154 3.100 1.00 0.00 C ATOM 848 NE1 TRP A 55 -6.774 -0.383 3.267 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.011 -1.044 2.406 1.00 0.00 C ATOM 850 CE3 TRP A 55 -4.698 -3.103 2.425 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.787 -0.911 1.022 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.535 -3.009 1.033 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.075 -1.910 0.334 1.00 0.00 C ATOM 0 H TRP A 55 -6.117 -1.212 7.012 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.481 -3.599 7.097 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.522 -4.088 5.024 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.751 -3.316 6.006 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.400 -0.728 5.288 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.254 0.495 3.068 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.220 -3.900 2.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.160 -0.047 0.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -3.997 -3.778 0.499 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.941 -1.835 -0.735 1.00 0.00 H new ATOM 864 N VAL A 56 -3.515 -1.003 5.355 1.00 0.00 N ATOM 865 CA VAL A 56 -2.391 -0.309 4.709 1.00 0.00 C ATOM 866 C VAL A 56 -1.245 -0.170 5.702 1.00 0.00 C ATOM 867 O VAL A 56 -0.180 -0.737 5.456 1.00 0.00 O ATOM 868 CB VAL A 56 -2.812 1.082 4.209 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.689 1.653 3.404 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.929 1.062 3.187 1.00 0.00 C ATOM 0 H VAL A 56 -4.354 -0.428 5.432 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.070 -0.897 3.849 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.103 1.625 5.108 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.968 2.642 3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.799 1.735 4.028 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.480 1.000 2.557 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.166 2.083 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.613 0.491 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.813 0.598 3.624 1.00 0.00 H new ATOM 880 N LYS A 57 -1.523 0.446 6.852 1.00 0.00 N ATOM 881 CA LYS A 57 -0.507 0.600 7.912 1.00 0.00 C ATOM 882 C LYS A 57 0.011 -0.762 8.369 1.00 0.00 C ATOM 883 O LYS A 57 1.216 -0.885 8.518 1.00 0.00 O ATOM 884 CB LYS A 57 -1.024 1.423 9.106 1.00 0.00 C ATOM 885 CG LYS A 57 -1.906 0.637 10.078 1.00 0.00 C ATOM 886 CD LYS A 57 -2.495 1.478 11.191 1.00 0.00 C ATOM 887 CE LYS A 57 -1.432 1.718 12.263 1.00 0.00 C ATOM 888 NZ LYS A 57 -1.740 3.035 12.813 1.00 0.00 N ATOM 0 H LYS A 57 -2.434 0.846 7.079 1.00 0.00 H new ATOM 0 HA LYS A 57 0.323 1.159 7.480 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.170 1.825 9.652 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.590 2.274 8.728 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.718 0.170 9.520 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.317 -0.168 10.517 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.849 2.430 10.794 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.358 0.973 11.625 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.470 0.949 13.035 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.429 1.693 11.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.052 3.270 13.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.690 3.747 12.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.698 3.027 13.218 1.00 0.00 H new ATOM 902 N ARG A 58 -0.856 -1.762 8.521 1.00 0.00 N ATOM 903 CA ARG A 58 -0.481 -3.125 8.944 1.00 0.00 C ATOM 904 C ARG A 58 0.512 -3.779 7.984 1.00 0.00 C ATOM 905 O ARG A 58 1.562 -4.267 8.393 1.00 0.00 O ATOM 906 CB ARG A 58 -1.692 -4.034 9.058 1.00 0.00 C ATOM 907 CG ARG A 58 -2.275 -3.927 10.460 1.00 0.00 C ATOM 908 CD ARG A 58 -2.108 -5.286 11.137 1.00 0.00 C ATOM 909 NE ARG A 58 -1.908 -5.065 12.570 1.00 0.00 N ATOM 910 CZ ARG A 58 -2.144 -5.950 13.528 1.00 0.00 C ATOM 911 NH1 ARG A 58 -2.661 -7.143 13.256 1.00 0.00 N ATOM 912 NH2 ARG A 58 -1.870 -5.650 14.785 1.00 0.00 N ATOM 0 H ARG A 58 -1.856 -1.654 8.353 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.013 -3.005 9.921 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.442 -3.754 8.318 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.407 -5.065 8.848 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.763 -3.151 11.029 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.328 -3.648 10.416 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.989 -5.905 10.968 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.257 -5.819 10.713 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.557 -4.151 12.856 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.885 -7.394 12.293 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.834 -7.808 14.010 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.477 -4.738 15.018 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.051 -6.330 15.523 1.00 0.00 H new ATOM 926 N ALA A 59 0.223 -3.631 6.705 1.00 0.00 N ATOM 927 CA ALA A 59 1.123 -4.137 5.665 1.00 0.00 C ATOM 928 C ALA A 59 2.444 -3.354 5.651 1.00 0.00 C ATOM 929 O ALA A 59 3.493 -3.944 5.883 1.00 0.00 O ATOM 930 CB ALA A 59 0.374 -4.054 4.344 1.00 0.00 C ATOM 0 H ALA A 59 -0.617 -3.170 6.355 1.00 0.00 H new ATOM 0 HA ALA A 59 1.404 -5.173 5.856 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.012 -4.423 3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.529 -4.662 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.102 -3.018 4.145 1.00 0.00 H new ATOM 936 N VAL A 60 2.331 -2.024 5.753 1.00 0.00 N ATOM 937 CA VAL A 60 3.503 -1.126 5.895 1.00 0.00 C ATOM 938 C VAL A 60 4.271 -1.412 7.188 1.00 0.00 C ATOM 939 O VAL A 60 5.470 -1.229 7.229 1.00 0.00 O ATOM 940 CB VAL A 60 3.094 0.353 5.830 1.00 0.00 C ATOM 941 CG1 VAL A 60 4.266 1.337 5.868 1.00 0.00 C ATOM 942 CG2 VAL A 60 2.364 0.607 4.531 1.00 0.00 C ATOM 0 H VAL A 60 1.436 -1.535 5.741 1.00 0.00 H new ATOM 0 HA VAL A 60 4.164 -1.330 5.053 1.00 0.00 H new ATOM 0 HB VAL A 60 2.481 0.523 6.715 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.886 2.357 5.818 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.824 1.203 6.795 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.924 1.152 5.019 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.070 1.655 4.478 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.020 0.371 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.475 -0.022 4.484 1.00 0.00 H new ATOM 952 N ASN A 61 3.584 -1.881 8.224 1.00 0.00 N ATOM 953 CA ASN A 61 4.153 -2.210 9.540 1.00 0.00 C ATOM 954 C ASN A 61 5.158 -3.363 9.435 1.00 0.00 C ATOM 955 O ASN A 61 6.325 -3.208 9.779 1.00 0.00 O ATOM 956 CB ASN A 61 3.035 -2.593 10.503 1.00 0.00 C ATOM 957 CG ASN A 61 3.575 -2.679 11.927 1.00 0.00 C ATOM 958 OD1 ASN A 61 3.933 -3.733 12.436 1.00 0.00 O ATOM 959 ND2 ASN A 61 3.714 -1.521 12.522 1.00 0.00 N ATOM 0 H ASN A 61 2.579 -2.051 8.176 1.00 0.00 H new ATOM 0 HA ASN A 61 4.677 -1.330 9.914 1.00 0.00 H new ATOM 0 HB2 ASN A 61 2.234 -1.856 10.454 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.605 -3.551 10.211 1.00 0.00 H new ATOM 0 HD21 ASN A 61 4.136 -1.471 13.449 1.00 0.00 H new ATOM 0 HD22 ASN A 61 3.400 -0.668 12.058 1.00 0.00 H new ATOM 966 N LEU A 62 4.697 -4.459 8.840 1.00 0.00 N ATOM 967 CA LEU A 62 5.544 -5.623 8.560 1.00 0.00 C ATOM 968 C LEU A 62 6.726 -5.258 7.634 1.00 0.00 C ATOM 969 O LEU A 62 7.866 -5.604 7.937 1.00 0.00 O ATOM 970 CB LEU A 62 4.651 -6.742 8.003 1.00 0.00 C ATOM 971 CG LEU A 62 3.843 -7.546 9.055 1.00 0.00 C ATOM 972 CD1 LEU A 62 4.673 -8.684 9.629 1.00 0.00 C ATOM 973 CD2 LEU A 62 3.167 -6.729 10.168 1.00 0.00 C ATOM 0 H LEU A 62 3.729 -4.569 8.538 1.00 0.00 H new ATOM 0 HA LEU A 62 6.012 -5.981 9.477 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.951 -6.303 7.293 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.278 -7.437 7.445 1.00 0.00 H new ATOM 0 HG LEU A 62 3.004 -7.950 8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.082 -9.231 10.364 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.969 -9.359 8.826 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.564 -8.279 10.109 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.634 -7.401 10.840 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.925 -6.181 10.728 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.463 -6.024 9.726 1.00 0.00 H new ATOM 985 N LEU A 63 6.472 -4.313 6.735 1.00 0.00 N ATOM 986 CA LEU A 63 7.506 -3.659 5.897 1.00 0.00 C ATOM 987 C LEU A 63 8.419 -2.731 6.703 1.00 0.00 C ATOM 988 O LEU A 63 9.591 -2.603 6.386 1.00 0.00 O ATOM 989 CB LEU A 63 6.842 -2.933 4.726 1.00 0.00 C ATOM 990 CG LEU A 63 7.565 -1.745 4.084 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.286 -1.633 2.581 1.00 0.00 C ATOM 992 CD2 LEU A 63 7.186 -0.450 4.794 1.00 0.00 C ATOM 0 H LEU A 63 5.530 -3.965 6.555 1.00 0.00 H new ATOM 0 HA LEU A 63 8.157 -4.438 5.500 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.659 -3.669 3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.868 -2.581 5.066 1.00 0.00 H new ATOM 0 HG LEU A 63 8.635 -1.919 4.198 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.822 -0.775 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.621 -2.541 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.216 -1.503 2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.707 0.386 4.328 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.110 -0.295 4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.470 -0.514 5.844 1.00 0.00 H new ATOM 1004 N SER A 64 7.889 -2.077 7.717 1.00 0.00 N ATOM 1005 CA SER A 64 8.629 -1.112 8.556 1.00 0.00 C ATOM 1006 C SER A 64 9.763 -1.829 9.284 1.00 0.00 C ATOM 1007 O SER A 64 10.864 -1.312 9.337 1.00 0.00 O ATOM 1008 CB SER A 64 7.689 -0.440 9.549 1.00 0.00 C ATOM 1009 OG SER A 64 8.344 0.646 10.204 1.00 0.00 O ATOM 0 H SER A 64 6.916 -2.192 7.999 1.00 0.00 H new ATOM 0 HA SER A 64 9.055 -0.337 7.919 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.802 -0.077 9.030 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.351 -1.167 10.288 1.00 0.00 H new ATOM 0 HG SER A 64 7.726 1.067 10.837 1.00 0.00 H new ATOM 1015 N LEU A 65 9.539 -3.094 9.641 1.00 0.00 N ATOM 1016 CA LEU A 65 10.587 -3.947 10.218 1.00 0.00 C ATOM 1017 C LEU A 65 11.382 -4.732 9.145 1.00 0.00 C ATOM 1018 O LEU A 65 12.497 -5.187 9.389 1.00 0.00 O ATOM 1019 CB LEU A 65 9.967 -4.900 11.246 1.00 0.00 C ATOM 1020 CG LEU A 65 9.208 -4.112 12.321 1.00 0.00 C ATOM 1021 CD1 LEU A 65 7.743 -4.538 12.356 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.870 -4.264 13.696 1.00 0.00 C ATOM 0 H LEU A 65 8.635 -3.556 9.541 1.00 0.00 H new ATOM 0 HA LEU A 65 11.307 -3.294 10.712 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.288 -5.591 10.746 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.749 -5.501 11.711 1.00 0.00 H new ATOM 0 HG LEU A 65 9.248 -3.054 12.062 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.217 -3.970 13.124 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.285 -4.347 11.386 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.679 -5.602 12.584 1.00 0.00 H new ATOM 0 HD21 LEU A 65 9.308 -3.694 14.435 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.880 -5.316 13.981 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.893 -3.890 13.651 1.00 0.00 H new ATOM 1034 N ARG A 66 10.796 -4.863 7.955 1.00 0.00 N ATOM 1035 CA ARG A 66 11.399 -5.564 6.803 1.00 0.00 C ATOM 1036 C ARG A 66 12.361 -4.660 6.007 1.00 0.00 C ATOM 1037 O ARG A 66 13.530 -5.008 5.844 1.00 0.00 O ATOM 1038 CB ARG A 66 10.268 -6.082 5.900 1.00 0.00 C ATOM 1039 CG ARG A 66 10.722 -7.163 4.931 1.00 0.00 C ATOM 1040 CD ARG A 66 10.063 -8.492 5.314 1.00 0.00 C ATOM 1041 NE ARG A 66 10.078 -9.398 4.147 1.00 0.00 N ATOM 1042 CZ ARG A 66 9.327 -9.292 3.054 1.00 0.00 C ATOM 1043 NH1 ARG A 66 8.434 -8.325 2.899 1.00 0.00 N ATOM 1044 NH2 ARG A 66 9.467 -10.164 2.075 1.00 0.00 N ATOM 0 H ARG A 66 9.872 -4.481 7.753 1.00 0.00 H new ATOM 0 HA ARG A 66 11.997 -6.396 7.175 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.466 -6.476 6.524 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.852 -5.248 5.335 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.452 -6.890 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 66 11.807 -7.260 4.958 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.595 -8.947 6.149 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.038 -8.321 5.643 1.00 0.00 H new ATOM 0 HE ARG A 66 10.729 -10.183 4.183 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.304 -7.628 3.633 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.877 -8.277 2.046 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.150 -10.917 2.157 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.893 -10.085 1.236 1.00 0.00 H new