USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 413 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 40 MET CE :methyl -138:sc= -0.578 (180deg=-4.78!) USER MOD Set 2.1: A 34 CYS SG : rot 70:sc= -0.702! USER MOD Set 2.2: A 37 CYS SG : rot -42:sc= 0.0691 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -2.58 K(o=-4.7,f=-7.6!) USER MOD Set 2.4: A 59 CYS SG : rot 173:sc= -1.46 USER MOD Set 3.1: A 8 CYS SG : rot 34:sc= -0.364 USER MOD Set 3.2: A 10 SER OG : rot 150:sc= 0 USER MOD Set 3.3: A 11 CYS SG : rot -42:sc= -1.1 USER MOD Set 3.4: A 28 HIS : no HE2:sc= -1.55 K(o=-4.5,f=-5.6) USER MOD Set 3.5: A 31 CYS SG : rot 171:sc= -1.5! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 44:sc= 1.19 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 52 SER OG : rot -53:sc= 0.00111 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.996 13.190 3.509 1.00 0.00 N ATOM 60 CA GLY A 7 7.477 12.365 2.416 1.00 0.00 C ATOM 61 C GLY A 7 6.938 10.950 2.478 1.00 0.00 C ATOM 62 O GLY A 7 5.730 10.733 2.376 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.189 12.819 1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.566 12.337 2.438 1.00 0.00 H new ATOM 66 N CYS A 8 7.834 9.983 2.642 1.00 0.00 N ATOM 67 CA CYS A 8 7.443 8.581 2.715 1.00 0.00 C ATOM 68 C CYS A 8 7.096 8.186 4.147 1.00 0.00 C ATOM 69 O CYS A 8 7.798 8.553 5.090 1.00 0.00 O ATOM 70 CB CYS A 8 8.567 7.688 2.186 1.00 0.00 C ATOM 71 SG CYS A 8 8.226 5.903 2.322 1.00 0.00 S ATOM 0 H CYS A 8 8.837 10.145 2.727 1.00 0.00 H new ATOM 0 HA CYS A 8 6.557 8.445 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.749 7.933 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.483 7.914 2.731 1.00 0.00 H new ATOM 0 HG CYS A 8 6.955 5.690 2.153 1.00 0.00 H new ATOM 76 N ASP A 9 6.011 7.436 4.302 1.00 0.00 N ATOM 77 CA ASP A 9 5.571 6.990 5.619 1.00 0.00 C ATOM 78 C ASP A 9 6.072 5.578 5.910 1.00 0.00 C ATOM 79 O ASP A 9 6.182 5.174 7.068 1.00 0.00 O ATOM 80 CB ASP A 9 4.045 7.032 5.713 1.00 0.00 C ATOM 81 CG ASP A 9 3.504 6.093 6.773 1.00 0.00 C ATOM 82 OD1 ASP A 9 4.083 6.050 7.879 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.502 5.400 6.497 1.00 0.00 O ATOM 0 H ASP A 9 5.420 7.124 3.532 1.00 0.00 H new ATOM 0 HA ASP A 9 5.991 7.667 6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.726 8.050 5.936 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.617 6.769 4.746 1.00 0.00 H new ATOM 88 N SER A 10 6.374 4.833 4.852 1.00 0.00 N ATOM 89 CA SER A 10 6.858 3.465 4.993 1.00 0.00 C ATOM 90 C SER A 10 8.187 3.434 5.742 1.00 0.00 C ATOM 91 O SER A 10 8.325 2.751 6.758 1.00 0.00 O ATOM 92 CB SER A 10 7.020 2.815 3.618 1.00 0.00 C ATOM 93 OG SER A 10 7.685 1.567 3.719 1.00 0.00 O ATOM 0 H SER A 10 6.292 5.154 3.887 1.00 0.00 H new ATOM 0 HA SER A 10 6.123 2.903 5.569 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.040 2.673 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.584 3.479 2.962 1.00 0.00 H new ATOM 0 HG SER A 10 7.377 0.973 3.003 1.00 0.00 H new ATOM 99 N CYS A 11 9.163 4.179 5.234 1.00 0.00 N ATOM 100 CA CYS A 11 10.482 4.238 5.853 1.00 0.00 C ATOM 101 C CYS A 11 10.724 5.604 6.488 1.00 0.00 C ATOM 102 O CYS A 11 11.864 5.978 6.762 1.00 0.00 O ATOM 103 CB CYS A 11 11.568 3.945 4.816 1.00 0.00 C ATOM 104 SG CYS A 11 11.658 5.166 3.468 1.00 0.00 S ATOM 0 H CYS A 11 9.065 4.751 4.395 1.00 0.00 H new ATOM 0 HA CYS A 11 10.523 3.481 6.636 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.534 3.903 5.319 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.389 2.959 4.387 1.00 0.00 H new ATOM 0 HG CYS A 11 10.456 5.470 3.077 1.00 0.00 H new ATOM 109 N GLU A 12 9.644 6.344 6.718 1.00 0.00 N ATOM 110 CA GLU A 12 9.740 7.669 7.319 1.00 0.00 C ATOM 111 C GLU A 12 10.925 8.441 6.748 1.00 0.00 C ATOM 112 O GLU A 12 11.777 8.932 7.489 1.00 0.00 O ATOM 113 CB GLU A 12 9.876 7.554 8.839 1.00 0.00 C ATOM 114 CG GLU A 12 8.560 7.288 9.550 1.00 0.00 C ATOM 115 CD GLU A 12 8.714 6.349 10.731 1.00 0.00 C ATOM 116 OE1 GLU A 12 9.553 6.634 11.610 1.00 0.00 O ATOM 117 OE2 GLU A 12 7.994 5.330 10.775 1.00 0.00 O ATOM 0 H GLU A 12 8.693 6.049 6.497 1.00 0.00 H new ATOM 0 HA GLU A 12 8.826 8.215 7.083 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.574 6.750 9.073 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.309 8.476 9.227 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.140 8.233 9.894 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.849 6.862 8.842 1.00 0.00 H new ATOM 124 N LYS A 13 10.974 8.544 5.424 1.00 0.00 N ATOM 125 CA LYS A 13 12.053 9.257 4.751 1.00 0.00 C ATOM 126 C LYS A 13 11.503 10.182 3.670 1.00 0.00 C ATOM 127 O LYS A 13 10.568 9.826 2.951 1.00 0.00 O ATOM 128 CB LYS A 13 13.041 8.264 4.134 1.00 0.00 C ATOM 129 CG LYS A 13 13.776 7.420 5.161 1.00 0.00 C ATOM 130 CD LYS A 13 15.223 7.857 5.308 1.00 0.00 C ATOM 131 CE LYS A 13 15.880 7.210 6.519 1.00 0.00 C ATOM 132 NZ LYS A 13 16.846 6.148 6.124 1.00 0.00 N ATOM 0 H LYS A 13 10.278 8.142 4.796 1.00 0.00 H new ATOM 0 HA LYS A 13 12.572 9.863 5.493 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.503 7.605 3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.770 8.813 3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.272 7.497 6.124 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.740 6.372 4.865 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.777 7.593 4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.269 8.942 5.404 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.397 7.972 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.112 6.781 7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.272 5.732 6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.349 5.408 5.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.593 6.562 5.530 1.00 0.00 H new ATOM 146 N TYR A 14 12.089 11.368 3.558 1.00 0.00 N ATOM 147 CA TYR A 14 11.657 12.344 2.564 1.00 0.00 C ATOM 148 C TYR A 14 11.864 11.810 1.150 1.00 0.00 C ATOM 149 O TYR A 14 12.922 11.269 0.828 1.00 0.00 O ATOM 150 CB TYR A 14 12.422 13.657 2.742 1.00 0.00 C ATOM 151 CG TYR A 14 11.921 14.774 1.854 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.649 15.305 2.024 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.720 15.297 0.846 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.187 16.326 1.215 1.00 0.00 C ATOM 155 CE2 TYR A 14 12.267 16.318 0.033 1.00 0.00 C ATOM 156 CZ TYR A 14 11.000 16.829 0.221 1.00 0.00 C ATOM 157 OH TYR A 14 10.544 17.845 -0.587 1.00 0.00 O ATOM 0 H TYR A 14 12.865 11.678 4.143 1.00 0.00 H new ATOM 0 HA TYR A 14 10.593 12.528 2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.350 13.972 3.783 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.478 13.484 2.534 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.010 14.913 2.802 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.713 14.899 0.695 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.195 16.728 1.360 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.902 16.714 -0.746 1.00 0.00 H new ATOM 0 HH TYR A 14 11.239 18.085 -1.235 1.00 0.00 H new ATOM 167 N ILE A 15 10.845 11.966 0.311 1.00 0.00 N ATOM 168 CA ILE A 15 10.915 11.502 -1.069 1.00 0.00 C ATOM 169 C ILE A 15 11.335 12.628 -2.007 1.00 0.00 C ATOM 170 O ILE A 15 10.874 13.763 -1.879 1.00 0.00 O ATOM 171 CB ILE A 15 9.564 10.933 -1.540 1.00 0.00 C ATOM 172 CG1 ILE A 15 9.022 9.933 -0.516 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.712 10.275 -2.903 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.526 9.728 -0.605 1.00 0.00 C ATOM 0 H ILE A 15 9.962 12.410 0.563 1.00 0.00 H new ATOM 0 HA ILE A 15 11.664 10.710 -1.098 1.00 0.00 H new ATOM 0 HB ILE A 15 8.853 11.754 -1.630 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.521 8.974 -0.657 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.274 10.279 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.748 9.878 -3.222 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.058 11.012 -3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.436 9.463 -2.838 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.212 9.007 0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.018 10.677 -0.434 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.269 9.352 -1.595 1.00 0.00 H new ATOM 186 N THR A 16 12.211 12.307 -2.953 1.00 0.00 N ATOM 187 CA THR A 16 12.693 13.290 -3.915 1.00 0.00 C ATOM 188 C THR A 16 12.096 13.048 -5.296 1.00 0.00 C ATOM 189 O THR A 16 12.525 12.150 -6.020 1.00 0.00 O ATOM 190 CB THR A 16 14.230 13.266 -4.021 1.00 0.00 C ATOM 191 OG1 THR A 16 14.666 12.000 -4.529 1.00 0.00 O ATOM 192 CG2 THR A 16 14.870 13.522 -2.665 1.00 0.00 C ATOM 0 H THR A 16 12.602 11.373 -3.074 1.00 0.00 H new ATOM 0 HA THR A 16 12.376 14.268 -3.552 1.00 0.00 H new ATOM 0 HB THR A 16 14.538 14.057 -4.705 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.097 11.736 -5.282 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.955 13.500 -2.765 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.559 14.499 -2.295 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.555 12.751 -1.962 1.00 0.00 H new ATOM 200 N GLY A 17 11.102 13.855 -5.656 1.00 0.00 N ATOM 201 CA GLY A 17 10.462 13.711 -6.951 1.00 0.00 C ATOM 202 C GLY A 17 8.982 13.408 -6.835 1.00 0.00 C ATOM 203 O GLY A 17 8.230 14.174 -6.231 1.00 0.00 O ATOM 0 H GLY A 17 10.729 14.605 -5.074 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.598 14.628 -7.524 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.951 12.912 -7.508 1.00 0.00 H new ATOM 207 N ARG A 18 8.561 12.290 -7.417 1.00 0.00 N ATOM 208 CA ARG A 18 7.160 11.890 -7.379 1.00 0.00 C ATOM 209 C ARG A 18 6.896 10.945 -6.210 1.00 0.00 C ATOM 210 O ARG A 18 7.762 10.160 -5.825 1.00 0.00 O ATOM 211 CB ARG A 18 6.764 11.214 -8.693 1.00 0.00 C ATOM 212 CG ARG A 18 7.386 9.841 -8.883 1.00 0.00 C ATOM 213 CD ARG A 18 7.244 9.358 -10.319 1.00 0.00 C ATOM 214 NE ARG A 18 8.538 9.225 -10.982 1.00 0.00 N ATOM 215 CZ ARG A 18 8.708 9.351 -12.293 1.00 0.00 C ATOM 216 NH1 ARG A 18 7.672 9.613 -13.077 1.00 0.00 N ATOM 217 NH2 ARG A 18 9.917 9.216 -12.823 1.00 0.00 N ATOM 0 H ARG A 18 9.170 11.645 -7.920 1.00 0.00 H new ATOM 0 HA ARG A 18 6.556 12.787 -7.243 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.679 11.120 -8.731 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.058 11.855 -9.524 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.441 9.878 -8.613 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.910 9.128 -8.210 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.731 8.396 -10.329 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.621 10.057 -10.877 1.00 0.00 H new ATOM 0 HE ARG A 18 9.356 9.024 -10.407 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.741 9.718 -12.674 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.806 9.709 -14.084 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.717 9.015 -12.223 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.046 9.313 -13.830 1.00 0.00 H new ATOM 231 N VAL A 19 5.694 11.028 -5.649 1.00 0.00 N ATOM 232 CA VAL A 19 5.315 10.181 -4.524 1.00 0.00 C ATOM 233 C VAL A 19 3.998 9.463 -4.796 1.00 0.00 C ATOM 234 O VAL A 19 3.103 10.008 -5.444 1.00 0.00 O ATOM 235 CB VAL A 19 5.183 10.998 -3.225 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.352 11.961 -3.079 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.859 11.746 -3.199 1.00 0.00 C ATOM 0 H VAL A 19 4.966 11.673 -5.955 1.00 0.00 H new ATOM 0 HA VAL A 19 6.109 9.444 -4.401 1.00 0.00 H new ATOM 0 HB VAL A 19 5.202 10.310 -2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.242 12.530 -2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.285 11.399 -3.050 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.368 12.646 -3.927 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.782 12.318 -2.274 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.808 12.424 -4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.037 11.032 -3.253 1.00 0.00 H new ATOM 247 N LEU A 20 3.884 8.238 -4.296 1.00 0.00 N ATOM 248 CA LEU A 20 2.675 7.444 -4.484 1.00 0.00 C ATOM 249 C LEU A 20 1.586 7.869 -3.504 1.00 0.00 C ATOM 250 O LEU A 20 1.587 7.457 -2.344 1.00 0.00 O ATOM 251 CB LEU A 20 2.985 5.956 -4.306 1.00 0.00 C ATOM 252 CG LEU A 20 3.620 5.255 -5.507 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.406 4.033 -5.057 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.554 4.862 -6.520 1.00 0.00 C ATOM 0 H LEU A 20 4.614 7.773 -3.757 1.00 0.00 H new ATOM 0 HA LEU A 20 2.312 7.615 -5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.652 5.844 -3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.058 5.439 -4.057 1.00 0.00 H new ATOM 0 HG LEU A 20 4.310 5.950 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.851 3.547 -5.925 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.194 4.340 -4.370 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.737 3.335 -4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.024 4.364 -7.368 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.840 4.185 -6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.034 5.755 -6.866 1.00 0.00 H new ATOM 266 N GLU A 21 0.658 8.694 -3.979 1.00 0.00 N ATOM 267 CA GLU A 21 -0.437 9.173 -3.144 1.00 0.00 C ATOM 268 C GLU A 21 -1.536 8.121 -3.032 1.00 0.00 C ATOM 269 O GLU A 21 -2.394 8.009 -3.908 1.00 0.00 O ATOM 270 CB GLU A 21 -1.013 10.471 -3.715 1.00 0.00 C ATOM 271 CG GLU A 21 -1.503 10.340 -5.147 1.00 0.00 C ATOM 272 CD GLU A 21 -3.016 10.307 -5.246 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.671 11.134 -4.578 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.544 9.454 -5.989 1.00 0.00 O ATOM 0 H GLU A 21 0.643 9.044 -4.937 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.042 9.367 -2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.840 10.800 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.250 11.248 -3.670 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.122 11.175 -5.735 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.094 9.429 -5.585 1.00 0.00 H new ATOM 281 N ALA A 22 -1.504 7.353 -1.948 1.00 0.00 N ATOM 282 CA ALA A 22 -2.498 6.311 -1.720 1.00 0.00 C ATOM 283 C ALA A 22 -3.573 6.782 -0.747 1.00 0.00 C ATOM 284 O ALA A 22 -3.405 6.698 0.468 1.00 0.00 O ATOM 285 CB ALA A 22 -1.828 5.048 -1.199 1.00 0.00 C ATOM 0 H ALA A 22 -0.800 7.433 -1.214 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.980 6.087 -2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.582 4.278 -1.033 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.102 4.693 -1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.320 5.267 -0.260 1.00 0.00 H new ATOM 291 N GLY A 23 -4.680 7.280 -1.291 1.00 0.00 N ATOM 292 CA GLY A 23 -5.767 7.757 -0.456 1.00 0.00 C ATOM 293 C GLY A 23 -5.452 9.087 0.200 1.00 0.00 C ATOM 294 O GLY A 23 -5.857 10.140 -0.292 1.00 0.00 O ATOM 0 H GLY A 23 -4.843 7.361 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.668 7.858 -1.060 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.981 7.017 0.315 1.00 0.00 H new ATOM 298 N GLU A 24 -4.730 9.039 1.315 1.00 0.00 N ATOM 299 CA GLU A 24 -4.364 10.250 2.040 1.00 0.00 C ATOM 300 C GLU A 24 -2.965 10.125 2.638 1.00 0.00 C ATOM 301 O GLU A 24 -2.648 10.760 3.644 1.00 0.00 O ATOM 302 CB GLU A 24 -5.381 10.535 3.147 1.00 0.00 C ATOM 303 CG GLU A 24 -6.646 11.215 2.652 1.00 0.00 C ATOM 304 CD GLU A 24 -6.576 12.726 2.758 1.00 0.00 C ATOM 305 OE1 GLU A 24 -5.795 13.226 3.595 1.00 0.00 O ATOM 306 OE2 GLU A 24 -7.301 13.408 2.005 1.00 0.00 O ATOM 0 H GLU A 24 -4.387 8.175 1.736 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.365 11.080 1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.649 9.597 3.632 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.914 11.164 3.905 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.822 10.935 1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.498 10.853 3.228 1.00 0.00 H new ATOM 313 N LYS A 25 -2.133 9.300 2.012 1.00 0.00 N ATOM 314 CA LYS A 25 -0.768 9.090 2.480 1.00 0.00 C ATOM 315 C LYS A 25 0.214 9.092 1.313 1.00 0.00 C ATOM 316 O LYS A 25 -0.181 8.941 0.156 1.00 0.00 O ATOM 317 CB LYS A 25 -0.666 7.768 3.244 1.00 0.00 C ATOM 318 CG LYS A 25 -1.640 7.660 4.405 1.00 0.00 C ATOM 319 CD LYS A 25 -0.913 7.614 5.739 1.00 0.00 C ATOM 320 CE LYS A 25 -1.868 7.837 6.902 1.00 0.00 C ATOM 321 NZ LYS A 25 -1.201 8.520 8.045 1.00 0.00 N ATOM 0 H LYS A 25 -2.380 8.766 1.179 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.510 9.910 3.150 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.844 6.944 2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.350 7.653 3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.322 8.511 4.390 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.248 6.763 4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.419 6.649 5.852 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.133 8.375 5.756 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.715 8.435 6.566 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.266 6.878 7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.885 8.653 8.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.408 7.938 8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.844 9.446 7.735 1.00 0.00 H new ATOM 335 N HIS A 26 1.495 9.261 1.623 1.00 0.00 N ATOM 336 CA HIS A 26 2.534 9.280 0.599 1.00 0.00 C ATOM 337 C HIS A 26 3.612 8.244 0.900 1.00 0.00 C ATOM 338 O HIS A 26 3.968 8.022 2.058 1.00 0.00 O ATOM 339 CB HIS A 26 3.160 10.672 0.503 1.00 0.00 C ATOM 340 CG HIS A 26 2.190 11.738 0.095 1.00 0.00 C ATOM 341 ND1 HIS A 26 2.113 12.964 0.721 1.00 0.00 N ATOM 342 CD2 HIS A 26 1.255 11.757 -0.883 1.00 0.00 C ATOM 343 CE1 HIS A 26 1.171 13.690 0.147 1.00 0.00 C ATOM 344 NE2 HIS A 26 0.635 12.981 -0.830 1.00 0.00 N ATOM 0 H HIS A 26 1.839 9.387 2.575 1.00 0.00 H new ATOM 0 HA HIS A 26 2.072 9.031 -0.357 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.591 10.935 1.469 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.980 10.644 -0.215 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.037 10.958 -1.576 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.887 14.693 0.429 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.117 13.292 -1.445 1.00 0.00 H new ATOM 352 N TYR A 27 4.128 7.612 -0.148 1.00 0.00 N ATOM 353 CA TYR A 27 5.164 6.597 0.004 1.00 0.00 C ATOM 354 C TYR A 27 6.149 6.645 -1.159 1.00 0.00 C ATOM 355 O TYR A 27 5.892 7.283 -2.180 1.00 0.00 O ATOM 356 CB TYR A 27 4.534 5.206 0.097 1.00 0.00 C ATOM 357 CG TYR A 27 3.417 5.113 1.111 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.692 4.951 2.464 1.00 0.00 C ATOM 359 CD2 TYR A 27 2.086 5.186 0.718 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.675 4.865 3.395 1.00 0.00 C ATOM 361 CE2 TYR A 27 1.063 5.103 1.642 1.00 0.00 C ATOM 362 CZ TYR A 27 1.362 4.942 2.979 1.00 0.00 C ATOM 363 OH TYR A 27 0.345 4.857 3.902 1.00 0.00 O ATOM 0 H TYR A 27 3.846 7.785 -1.113 1.00 0.00 H new ATOM 0 HA TYR A 27 5.708 6.805 0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.148 4.925 -0.883 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.308 4.483 0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.719 4.891 2.793 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.848 5.310 -0.328 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.907 4.738 4.442 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.034 5.164 1.319 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.519 4.930 3.445 1.00 0.00 H new ATOM 373 N HIS A 28 7.279 5.964 -0.997 1.00 0.00 N ATOM 374 CA HIS A 28 8.305 5.927 -2.034 1.00 0.00 C ATOM 375 C HIS A 28 7.805 5.177 -3.265 1.00 0.00 C ATOM 376 O HIS A 28 6.819 4.442 -3.217 1.00 0.00 O ATOM 377 CB HIS A 28 9.576 5.265 -1.500 1.00 0.00 C ATOM 378 CG HIS A 28 10.575 6.239 -0.957 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.942 6.279 0.371 1.00 0.00 N ATOM 380 CD2 HIS A 28 11.288 7.212 -1.572 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.836 7.235 0.551 1.00 0.00 C ATOM 382 NE2 HIS A 28 12.063 7.816 -0.613 1.00 0.00 N ATOM 0 H HIS A 28 7.508 5.431 -0.158 1.00 0.00 H new ATOM 0 HA HIS A 28 8.533 6.953 -2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.306 4.559 -0.715 1.00 0.00 H new ATOM 0 HB3 HIS A 28 10.040 4.689 -2.301 1.00 0.00 H new ATOM 0 HD1 HIS A 28 10.580 5.666 1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.254 7.466 -2.621 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.302 7.497 1.490 1.00 0.00 H new ATOM 390 N PRO A 29 8.500 5.367 -4.397 1.00 0.00 N ATOM 391 CA PRO A 29 8.146 4.718 -5.662 1.00 0.00 C ATOM 392 C PRO A 29 8.409 3.216 -5.637 1.00 0.00 C ATOM 393 O PRO A 29 8.269 2.535 -6.653 1.00 0.00 O ATOM 394 CB PRO A 29 9.059 5.404 -6.681 1.00 0.00 C ATOM 395 CG PRO A 29 10.227 5.876 -5.885 1.00 0.00 C ATOM 396 CD PRO A 29 9.687 6.230 -4.527 1.00 0.00 C ATOM 0 HA PRO A 29 7.084 4.816 -5.887 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.368 4.712 -7.465 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.552 6.235 -7.171 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.989 5.100 -5.812 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.696 6.740 -6.356 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.416 6.033 -3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.425 7.286 -4.461 1.00 0.00 H new ATOM 404 N SER A 30 8.789 2.706 -4.470 1.00 0.00 N ATOM 405 CA SER A 30 9.075 1.285 -4.314 1.00 0.00 C ATOM 406 C SER A 30 8.523 0.762 -2.991 1.00 0.00 C ATOM 407 O SER A 30 8.051 -0.373 -2.907 1.00 0.00 O ATOM 408 CB SER A 30 10.583 1.035 -4.384 1.00 0.00 C ATOM 409 OG SER A 30 10.925 0.307 -5.551 1.00 0.00 O ATOM 0 H SER A 30 8.906 3.256 -3.619 1.00 0.00 H new ATOM 0 HA SER A 30 8.587 0.750 -5.129 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.113 1.987 -4.377 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.905 0.484 -3.500 1.00 0.00 H new ATOM 0 HG SER A 30 11.894 0.161 -5.574 1.00 0.00 H new ATOM 415 N CYS A 31 8.585 1.597 -1.960 1.00 0.00 N ATOM 416 CA CYS A 31 8.092 1.221 -0.640 1.00 0.00 C ATOM 417 C CYS A 31 6.636 0.772 -0.711 1.00 0.00 C ATOM 418 O CYS A 31 6.256 -0.234 -0.112 1.00 0.00 O ATOM 419 CB CYS A 31 8.228 2.395 0.331 1.00 0.00 C ATOM 420 SG CYS A 31 9.929 2.682 0.917 1.00 0.00 S ATOM 0 H CYS A 31 8.972 2.539 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 31 8.694 0.387 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.866 3.300 -0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.584 2.217 1.192 1.00 0.00 H new ATOM 0 HG CYS A 31 9.980 3.807 1.566 1.00 0.00 H new ATOM 425 N ALA A 32 5.825 1.524 -1.448 1.00 0.00 N ATOM 426 CA ALA A 32 4.412 1.203 -1.599 1.00 0.00 C ATOM 427 C ALA A 32 4.187 0.251 -2.770 1.00 0.00 C ATOM 428 O ALA A 32 4.242 0.657 -3.932 1.00 0.00 O ATOM 429 CB ALA A 32 3.598 2.475 -1.787 1.00 0.00 C ATOM 0 H ALA A 32 6.123 2.360 -1.950 1.00 0.00 H new ATOM 0 HA ALA A 32 4.080 0.703 -0.689 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.544 2.219 -1.899 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.725 3.120 -0.918 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.941 2.998 -2.680 1.00 0.00 H new ATOM 435 N LEU A 33 3.936 -1.015 -2.457 1.00 0.00 N ATOM 436 CA LEU A 33 3.704 -2.025 -3.484 1.00 0.00 C ATOM 437 C LEU A 33 2.391 -2.761 -3.237 1.00 0.00 C ATOM 438 O LEU A 33 1.965 -2.927 -2.093 1.00 0.00 O ATOM 439 CB LEU A 33 4.863 -3.023 -3.517 1.00 0.00 C ATOM 440 CG LEU A 33 6.268 -2.421 -3.485 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.316 -3.518 -3.384 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.508 -1.562 -4.718 1.00 0.00 C ATOM 0 H LEU A 33 3.888 -1.367 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 33 3.640 -1.520 -4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.759 -3.698 -2.667 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.769 -3.628 -4.419 1.00 0.00 H new ATOM 0 HG LEU A 33 6.351 -1.786 -2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.310 -3.071 -3.362 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.156 -4.091 -2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.234 -4.180 -4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.513 -1.142 -4.679 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.406 -2.175 -5.614 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.777 -0.754 -4.746 1.00 0.00 H new ATOM 454 N CYS A 34 1.754 -3.203 -4.316 1.00 0.00 N ATOM 455 CA CYS A 34 0.490 -3.923 -4.218 1.00 0.00 C ATOM 456 C CYS A 34 0.658 -5.207 -3.411 1.00 0.00 C ATOM 457 O CYS A 34 1.377 -6.120 -3.817 1.00 0.00 O ATOM 458 CB CYS A 34 -0.044 -4.251 -5.614 1.00 0.00 C ATOM 459 SG CYS A 34 -1.422 -5.442 -5.621 1.00 0.00 S ATOM 0 H CYS A 34 2.093 -3.075 -5.269 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.226 -3.282 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.373 -3.328 -6.092 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.770 -4.650 -6.219 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.483 -4.882 -5.120 1.00 0.00 H new ATOM 464 N VAL A 35 -0.013 -5.271 -2.264 1.00 0.00 N ATOM 465 CA VAL A 35 0.060 -6.443 -1.400 1.00 0.00 C ATOM 466 C VAL A 35 -0.224 -7.721 -2.182 1.00 0.00 C ATOM 467 O VAL A 35 0.405 -8.754 -1.952 1.00 0.00 O ATOM 468 CB VAL A 35 -0.935 -6.339 -0.229 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.676 -5.078 0.581 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.366 -6.369 -0.742 1.00 0.00 C ATOM 0 H VAL A 35 -0.613 -4.525 -1.912 1.00 0.00 H new ATOM 0 HA VAL A 35 1.074 -6.481 -1.003 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.790 -7.198 0.426 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.388 -5.021 1.404 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.338 -5.104 0.980 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.792 -4.204 -0.060 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.056 -6.295 0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.527 -5.530 -1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.542 -7.304 -1.274 1.00 0.00 H new ATOM 480 N ARG A 36 -1.175 -7.643 -3.107 1.00 0.00 N ATOM 481 CA ARG A 36 -1.543 -8.793 -3.923 1.00 0.00 C ATOM 482 C ARG A 36 -0.350 -9.287 -4.736 1.00 0.00 C ATOM 483 O ARG A 36 0.215 -10.343 -4.451 1.00 0.00 O ATOM 484 CB ARG A 36 -2.698 -8.433 -4.859 1.00 0.00 C ATOM 485 CG ARG A 36 -3.422 -9.643 -5.427 1.00 0.00 C ATOM 486 CD ARG A 36 -4.859 -9.715 -4.932 1.00 0.00 C ATOM 487 NE ARG A 36 -5.311 -11.094 -4.766 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.002 -11.848 -3.717 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.244 -11.358 -2.746 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.453 -13.093 -3.637 1.00 0.00 N ATOM 0 H ARG A 36 -1.705 -6.795 -3.310 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.862 -9.593 -3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.413 -7.813 -4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.313 -7.831 -5.682 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.413 -9.596 -6.516 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.892 -10.552 -5.143 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.942 -9.189 -3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.512 -9.202 -5.638 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.896 -11.500 -5.496 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.897 -10.401 -2.804 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.008 -11.938 -1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.038 -13.472 -4.382 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.215 -13.671 -2.831 1.00 0.00 H new ATOM 504 N CYS A 37 0.027 -8.516 -5.751 1.00 0.00 N ATOM 505 CA CYS A 37 1.152 -8.874 -6.607 1.00 0.00 C ATOM 506 C CYS A 37 2.416 -8.131 -6.184 1.00 0.00 C ATOM 507 O CYS A 37 3.486 -8.724 -6.061 1.00 0.00 O ATOM 508 CB CYS A 37 0.827 -8.560 -8.069 1.00 0.00 C ATOM 509 SG CYS A 37 0.625 -6.784 -8.421 1.00 0.00 S ATOM 0 H CYS A 37 -0.430 -7.639 -6.001 1.00 0.00 H new ATOM 0 HA CYS A 37 1.330 -9.944 -6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.622 -8.956 -8.700 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.089 -9.081 -8.346 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.051 -6.225 -7.461 1.00 0.00 H new ATOM 514 N GLY A 38 2.282 -6.826 -5.963 1.00 0.00 N ATOM 515 CA GLY A 38 3.420 -6.023 -5.557 1.00 0.00 C ATOM 516 C GLY A 38 4.098 -5.342 -6.729 1.00 0.00 C ATOM 517 O GLY A 38 5.318 -5.179 -6.739 1.00 0.00 O ATOM 0 H GLY A 38 1.406 -6.312 -6.058 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.091 -5.268 -4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.142 -6.656 -5.042 1.00 0.00 H new ATOM 521 N GLN A 39 3.306 -4.947 -7.721 1.00 0.00 N ATOM 522 CA GLN A 39 3.838 -4.282 -8.905 1.00 0.00 C ATOM 523 C GLN A 39 3.797 -2.766 -8.744 1.00 0.00 C ATOM 524 O GLN A 39 2.737 -2.187 -8.509 1.00 0.00 O ATOM 525 CB GLN A 39 3.048 -4.697 -10.147 1.00 0.00 C ATOM 526 CG GLN A 39 3.457 -6.051 -10.705 1.00 0.00 C ATOM 527 CD GLN A 39 4.535 -5.943 -11.765 1.00 0.00 C ATOM 528 OE1 GLN A 39 4.258 -5.608 -12.917 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.774 -6.227 -11.381 1.00 0.00 N ATOM 0 H GLN A 39 2.294 -5.076 -7.728 1.00 0.00 H new ATOM 0 HA GLN A 39 4.877 -4.587 -9.025 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.986 -4.721 -9.901 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.179 -3.940 -10.920 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.815 -6.682 -9.891 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.583 -6.544 -11.130 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.959 -6.501 -10.416 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.541 -6.172 -12.051 1.00 0.00 H new ATOM 538 N MET A 40 4.957 -2.131 -8.871 1.00 0.00 N ATOM 539 CA MET A 40 5.052 -0.681 -8.741 1.00 0.00 C ATOM 540 C MET A 40 3.973 0.011 -9.568 1.00 0.00 C ATOM 541 O MET A 40 3.407 -0.580 -10.488 1.00 0.00 O ATOM 542 CB MET A 40 6.435 -0.198 -9.178 1.00 0.00 C ATOM 543 CG MET A 40 7.526 -0.469 -8.154 1.00 0.00 C ATOM 544 SD MET A 40 8.311 -2.075 -8.385 1.00 0.00 S ATOM 545 CE MET A 40 8.983 -2.362 -6.749 1.00 0.00 C ATOM 0 H MET A 40 5.844 -2.597 -9.064 1.00 0.00 H new ATOM 0 HA MET A 40 4.901 -0.425 -7.692 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.701 -0.684 -10.117 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.391 0.873 -9.375 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.282 0.313 -8.219 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.099 -0.418 -7.152 1.00 0.00 H new ATOM 0 HE1 MET A 40 9.987 -2.777 -6.836 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.026 -1.420 -6.203 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.345 -3.064 -6.212 1.00 0.00 H new ATOM 555 N PHE A 41 3.693 1.267 -9.235 1.00 0.00 N ATOM 556 CA PHE A 41 2.681 2.039 -9.947 1.00 0.00 C ATOM 557 C PHE A 41 3.290 3.294 -10.565 1.00 0.00 C ATOM 558 O PHE A 41 4.511 3.427 -10.651 1.00 0.00 O ATOM 559 CB PHE A 41 1.543 2.424 -9.000 1.00 0.00 C ATOM 560 CG PHE A 41 1.161 1.329 -8.046 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.014 0.956 -7.019 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.052 0.671 -8.176 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.664 -0.051 -6.140 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.407 -0.336 -7.299 1.00 0.00 C ATOM 565 CZ PHE A 41 0.453 -0.699 -6.280 1.00 0.00 C ATOM 0 H PHE A 41 4.153 1.772 -8.477 1.00 0.00 H new ATOM 0 HA PHE A 41 2.282 1.417 -10.749 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.838 3.305 -8.430 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.669 2.703 -9.589 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.963 1.458 -6.905 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.727 0.949 -8.972 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.338 -0.331 -5.344 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.356 -0.839 -7.410 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.178 -1.488 -5.595 1.00 0.00 H new ATOM 575 N ALA A 42 2.430 4.211 -10.996 1.00 0.00 N ATOM 576 CA ALA A 42 2.882 5.456 -11.605 1.00 0.00 C ATOM 577 C ALA A 42 2.686 6.634 -10.657 1.00 0.00 C ATOM 578 O ALA A 42 2.498 6.450 -9.455 1.00 0.00 O ATOM 579 CB ALA A 42 2.146 5.701 -12.914 1.00 0.00 C ATOM 0 H ALA A 42 1.416 4.115 -10.935 1.00 0.00 H new ATOM 0 HA ALA A 42 3.948 5.364 -11.812 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.493 6.634 -13.358 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.341 4.878 -13.601 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.075 5.767 -12.722 1.00 0.00 H new ATOM 585 N GLU A 43 2.732 7.844 -11.206 1.00 0.00 N ATOM 586 CA GLU A 43 2.561 9.052 -10.407 1.00 0.00 C ATOM 587 C GLU A 43 1.148 9.608 -10.559 1.00 0.00 C ATOM 588 O GLU A 43 0.945 10.822 -10.576 1.00 0.00 O ATOM 589 CB GLU A 43 3.585 10.112 -10.819 1.00 0.00 C ATOM 590 CG GLU A 43 3.339 10.691 -12.202 1.00 0.00 C ATOM 591 CD GLU A 43 3.797 12.132 -12.320 1.00 0.00 C ATOM 592 OE1 GLU A 43 4.985 12.354 -12.631 1.00 0.00 O ATOM 593 OE2 GLU A 43 2.965 13.037 -12.102 1.00 0.00 O ATOM 0 H GLU A 43 2.886 8.014 -12.200 1.00 0.00 H new ATOM 0 HA GLU A 43 2.720 8.791 -9.361 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.572 10.921 -10.088 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.582 9.672 -10.790 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.861 10.086 -12.943 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.275 10.631 -12.433 1.00 0.00 H new ATOM 600 N GLY A 44 0.173 8.711 -10.669 1.00 0.00 N ATOM 601 CA GLY A 44 -1.208 9.130 -10.818 1.00 0.00 C ATOM 602 C GLY A 44 -2.094 8.026 -11.360 1.00 0.00 C ATOM 603 O GLY A 44 -2.915 8.259 -12.247 1.00 0.00 O ATOM 0 H GLY A 44 0.315 7.701 -10.658 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.591 9.458 -9.852 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.253 9.989 -11.487 1.00 0.00 H new ATOM 607 N GLU A 45 -1.927 6.820 -10.826 1.00 0.00 N ATOM 608 CA GLU A 45 -2.717 5.675 -11.264 1.00 0.00 C ATOM 609 C GLU A 45 -4.003 5.559 -10.451 1.00 0.00 C ATOM 610 O GLU A 45 -4.157 6.209 -9.418 1.00 0.00 O ATOM 611 CB GLU A 45 -1.902 4.386 -11.137 1.00 0.00 C ATOM 612 CG GLU A 45 -0.803 4.256 -12.178 1.00 0.00 C ATOM 613 CD GLU A 45 -1.340 4.244 -13.596 1.00 0.00 C ATOM 614 OE1 GLU A 45 -1.697 3.151 -14.084 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.402 5.325 -14.217 1.00 0.00 O ATOM 0 H GLU A 45 -1.252 6.611 -10.090 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.981 5.827 -12.310 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.456 4.344 -10.143 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.574 3.532 -11.221 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.102 5.083 -12.066 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.244 3.338 -11.998 1.00 0.00 H new ATOM 622 N GLU A 46 -4.924 4.727 -10.928 1.00 0.00 N ATOM 623 CA GLU A 46 -6.198 4.526 -10.246 1.00 0.00 C ATOM 624 C GLU A 46 -6.252 3.151 -9.588 1.00 0.00 C ATOM 625 O GLU A 46 -6.139 2.125 -10.259 1.00 0.00 O ATOM 626 CB GLU A 46 -7.358 4.679 -11.231 1.00 0.00 C ATOM 627 CG GLU A 46 -7.619 6.117 -11.646 1.00 0.00 C ATOM 628 CD GLU A 46 -8.685 6.230 -12.719 1.00 0.00 C ATOM 629 OE1 GLU A 46 -8.757 5.328 -13.580 1.00 0.00 O ATOM 630 OE2 GLU A 46 -9.445 7.220 -12.699 1.00 0.00 O ATOM 0 H GLU A 46 -4.812 4.182 -11.783 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.289 5.285 -9.469 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.149 4.085 -12.121 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.262 4.270 -10.781 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.925 6.693 -10.773 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.692 6.560 -12.011 1.00 0.00 H new ATOM 637 N MET A 47 -6.425 3.138 -8.270 1.00 0.00 N ATOM 638 CA MET A 47 -6.495 1.889 -7.521 1.00 0.00 C ATOM 639 C MET A 47 -7.369 2.047 -6.281 1.00 0.00 C ATOM 640 O MET A 47 -7.584 3.160 -5.799 1.00 0.00 O ATOM 641 CB MET A 47 -5.092 1.433 -7.116 1.00 0.00 C ATOM 642 CG MET A 47 -4.297 2.496 -6.376 1.00 0.00 C ATOM 643 SD MET A 47 -2.543 2.098 -6.263 1.00 0.00 S ATOM 644 CE MET A 47 -1.811 3.617 -6.869 1.00 0.00 C ATOM 0 H MET A 47 -6.519 3.978 -7.699 1.00 0.00 H new ATOM 0 HA MET A 47 -6.943 1.133 -8.165 1.00 0.00 H new ATOM 0 HB2 MET A 47 -5.175 0.548 -6.485 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.543 1.137 -8.010 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.416 3.453 -6.884 1.00 0.00 H new ATOM 0 HG3 MET A 47 -4.704 2.615 -5.372 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.725 3.527 -6.859 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.151 3.803 -7.888 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.112 4.446 -6.229 1.00 0.00 H new ATOM 654 N TYR A 48 -7.870 0.929 -5.769 1.00 0.00 N ATOM 655 CA TYR A 48 -8.722 0.944 -4.586 1.00 0.00 C ATOM 656 C TYR A 48 -7.888 0.848 -3.312 1.00 0.00 C ATOM 657 O TYR A 48 -6.814 0.246 -3.303 1.00 0.00 O ATOM 658 CB TYR A 48 -9.726 -0.209 -4.640 1.00 0.00 C ATOM 659 CG TYR A 48 -10.498 -0.280 -5.938 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.561 0.579 -6.185 1.00 0.00 C ATOM 661 CD2 TYR A 48 -10.163 -1.207 -6.918 1.00 0.00 C ATOM 662 CE1 TYR A 48 -12.269 0.517 -7.370 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.864 -1.275 -8.106 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.917 -0.411 -8.327 1.00 0.00 C ATOM 665 OH TYR A 48 -12.619 -0.475 -9.509 1.00 0.00 O ATOM 0 H TYR A 48 -7.701 0.000 -6.155 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.265 1.889 -4.573 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.195 -1.149 -4.491 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.430 -0.106 -3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.839 1.308 -5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.340 -1.886 -6.748 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -13.094 1.192 -7.546 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.590 -2.000 -8.858 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.243 -1.181 -10.075 1.00 0.00 H new ATOM 675 N LEU A 49 -8.391 1.446 -2.237 1.00 0.00 N ATOM 676 CA LEU A 49 -7.694 1.428 -0.956 1.00 0.00 C ATOM 677 C LEU A 49 -8.548 0.764 0.119 1.00 0.00 C ATOM 678 O LEU A 49 -9.760 0.968 0.176 1.00 0.00 O ATOM 679 CB LEU A 49 -7.334 2.853 -0.529 1.00 0.00 C ATOM 680 CG LEU A 49 -5.989 3.382 -1.026 1.00 0.00 C ATOM 681 CD1 LEU A 49 -4.848 2.543 -0.473 1.00 0.00 C ATOM 682 CD2 LEU A 49 -5.952 3.401 -2.547 1.00 0.00 C ATOM 0 H LEU A 49 -9.278 1.949 -2.227 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.779 0.849 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.118 3.525 -0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.339 2.897 0.560 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.868 4.404 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.898 2.935 -0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.862 2.582 0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -4.964 1.510 -0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.987 3.781 -2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.096 2.390 -2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -6.746 4.046 -2.922 1.00 0.00 H new ATOM 694 N GLN A 50 -7.906 -0.030 0.970 1.00 0.00 N ATOM 695 CA GLN A 50 -8.608 -0.723 2.045 1.00 0.00 C ATOM 696 C GLN A 50 -7.828 -0.630 3.352 1.00 0.00 C ATOM 697 O GLN A 50 -6.759 -1.222 3.493 1.00 0.00 O ATOM 698 CB GLN A 50 -8.831 -2.190 1.673 1.00 0.00 C ATOM 699 CG GLN A 50 -9.975 -2.843 2.432 1.00 0.00 C ATOM 700 CD GLN A 50 -11.281 -2.807 1.663 1.00 0.00 C ATOM 701 OE1 GLN A 50 -11.576 -1.838 0.963 1.00 0.00 O ATOM 702 NE2 GLN A 50 -12.071 -3.866 1.789 1.00 0.00 N ATOM 0 H GLN A 50 -6.902 -0.209 0.936 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.575 -0.240 2.185 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -9.030 -2.259 0.603 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.914 -2.748 1.864 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.716 -3.879 2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.107 -2.337 3.389 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -11.786 -4.647 2.380 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.963 -3.899 1.295 1.00 0.00 H new ATOM 711 N GLY A 51 -8.371 0.119 4.308 1.00 0.00 N ATOM 712 CA GLY A 51 -7.713 0.276 5.591 1.00 0.00 C ATOM 713 C GLY A 51 -6.436 1.087 5.492 1.00 0.00 C ATOM 714 O GLY A 51 -6.373 2.219 5.971 1.00 0.00 O ATOM 0 H GLY A 51 -9.255 0.619 4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.395 0.762 6.289 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.484 -0.708 6.001 1.00 0.00 H new ATOM 718 N SER A 52 -5.414 0.506 4.871 1.00 0.00 N ATOM 719 CA SER A 52 -4.131 1.181 4.716 1.00 0.00 C ATOM 720 C SER A 52 -3.211 0.391 3.790 1.00 0.00 C ATOM 721 O SER A 52 -1.992 0.382 3.967 1.00 0.00 O ATOM 722 CB SER A 52 -3.462 1.370 6.079 1.00 0.00 C ATOM 723 OG SER A 52 -2.556 2.459 6.056 1.00 0.00 O ATOM 0 H SER A 52 -5.450 -0.430 4.467 1.00 0.00 H new ATOM 0 HA SER A 52 -4.314 2.159 4.271 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.223 1.542 6.840 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.933 0.459 6.357 1.00 0.00 H new ATOM 0 HG SER A 52 -1.927 2.346 5.313 1.00 0.00 H new ATOM 729 N SER A 53 -3.803 -0.273 2.803 1.00 0.00 N ATOM 730 CA SER A 53 -3.038 -1.070 1.851 1.00 0.00 C ATOM 731 C SER A 53 -3.393 -0.691 0.416 1.00 0.00 C ATOM 732 O SER A 53 -4.501 -0.230 0.140 1.00 0.00 O ATOM 733 CB SER A 53 -3.298 -2.560 2.075 1.00 0.00 C ATOM 734 OG SER A 53 -3.187 -2.896 3.448 1.00 0.00 O ATOM 0 H SER A 53 -4.810 -0.275 2.641 1.00 0.00 H new ATOM 0 HA SER A 53 -1.980 -0.865 2.012 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.294 -2.817 1.714 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.587 -3.148 1.495 1.00 0.00 H new ATOM 0 HG SER A 53 -3.359 -3.854 3.565 1.00 0.00 H new ATOM 740 N ILE A 54 -2.445 -0.888 -0.493 1.00 0.00 N ATOM 741 CA ILE A 54 -2.657 -0.569 -1.900 1.00 0.00 C ATOM 742 C ILE A 54 -3.138 -1.790 -2.675 1.00 0.00 C ATOM 743 O ILE A 54 -2.405 -2.767 -2.830 1.00 0.00 O ATOM 744 CB ILE A 54 -1.370 -0.033 -2.555 1.00 0.00 C ATOM 745 CG1 ILE A 54 -0.848 1.183 -1.786 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.628 0.326 -4.011 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.574 1.557 -2.141 1.00 0.00 C ATOM 0 H ILE A 54 -1.522 -1.267 -0.281 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.424 0.205 -1.936 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.610 -0.814 -2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.499 2.035 -1.983 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -0.905 0.979 -0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.710 0.703 -4.461 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.959 -0.561 -4.551 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.400 1.093 -4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.878 2.427 -1.558 1.00 0.00 H new ATOM 0 HD12 ILE A 54 1.237 0.721 -1.917 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.634 1.793 -3.203 1.00 0.00 H new ATOM 759 N TRP A 55 -4.372 -1.728 -3.160 1.00 0.00 N ATOM 760 CA TRP A 55 -4.951 -2.829 -3.921 1.00 0.00 C ATOM 761 C TRP A 55 -5.190 -2.422 -5.371 1.00 0.00 C ATOM 762 O TRP A 55 -5.887 -1.444 -5.645 1.00 0.00 O ATOM 763 CB TRP A 55 -6.265 -3.282 -3.282 1.00 0.00 C ATOM 764 CG TRP A 55 -6.107 -3.747 -1.866 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.323 -3.014 -0.734 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.699 -5.048 -1.432 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.073 -3.781 0.378 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.689 -5.033 -0.023 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.342 -6.225 -2.095 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.336 -6.149 0.731 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -4.991 -7.332 -1.345 1.00 0.00 C ATOM 772 CH2 TRP A 55 -4.991 -7.288 0.055 1.00 0.00 C ATOM 0 H TRP A 55 -4.992 -0.927 -3.040 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.244 -3.658 -3.908 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.977 -2.457 -3.309 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.691 -4.090 -3.877 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.643 -1.983 -0.716 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.159 -3.469 1.345 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.340 -6.269 -3.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.334 -6.117 1.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.712 -8.247 -1.847 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.713 -8.170 0.612 1.00 0.00 H new ATOM 783 N HIS A 56 -4.609 -3.178 -6.297 1.00 0.00 N ATOM 784 CA HIS A 56 -4.761 -2.895 -7.720 1.00 0.00 C ATOM 785 C HIS A 56 -6.223 -3.003 -8.143 1.00 0.00 C ATOM 786 O HIS A 56 -7.058 -3.570 -7.438 1.00 0.00 O ATOM 787 CB HIS A 56 -3.906 -3.857 -8.546 1.00 0.00 C ATOM 788 CG HIS A 56 -2.555 -3.312 -8.892 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.383 -3.996 -8.648 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.193 -2.142 -9.468 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.358 -3.269 -9.057 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.823 -2.140 -9.559 1.00 0.00 N ATOM 0 H HIS A 56 -4.029 -3.991 -6.088 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.424 -1.874 -7.901 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.782 -4.787 -7.992 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.436 -4.102 -9.466 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.317 -4.919 -8.219 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.858 -1.356 -9.795 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.683 -3.550 -8.992 1.00 0.00 H new ATOM 800 N PRO A 57 -6.541 -2.446 -9.321 1.00 0.00 N ATOM 801 CA PRO A 57 -7.903 -2.467 -9.864 1.00 0.00 C ATOM 802 C PRO A 57 -8.333 -3.864 -10.296 1.00 0.00 C ATOM 803 O PRO A 57 -9.504 -4.226 -10.183 1.00 0.00 O ATOM 804 CB PRO A 57 -7.816 -1.535 -11.075 1.00 0.00 C ATOM 805 CG PRO A 57 -6.384 -1.577 -11.483 1.00 0.00 C ATOM 806 CD PRO A 57 -5.597 -1.755 -10.214 1.00 0.00 C ATOM 0 HA PRO A 57 -8.642 -2.159 -9.124 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.467 -1.872 -11.881 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.125 -0.522 -10.818 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.199 -2.399 -12.175 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.097 -0.658 -11.995 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.696 -2.345 -10.380 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.280 -0.798 -9.800 1.00 0.00 H new ATOM 814 N ALA A 58 -7.379 -4.646 -10.792 1.00 0.00 N ATOM 815 CA ALA A 58 -7.660 -6.004 -11.239 1.00 0.00 C ATOM 816 C ALA A 58 -7.423 -7.011 -10.119 1.00 0.00 C ATOM 817 O ALA A 58 -8.188 -7.962 -9.953 1.00 0.00 O ATOM 818 CB ALA A 58 -6.804 -6.348 -12.450 1.00 0.00 C ATOM 0 H ALA A 58 -6.405 -4.362 -10.894 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.711 -6.057 -11.523 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -7.024 -7.365 -12.774 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -7.025 -5.654 -13.261 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.750 -6.272 -12.184 1.00 0.00 H new ATOM 824 N CYS A 59 -6.360 -6.796 -9.351 1.00 0.00 N ATOM 825 CA CYS A 59 -6.022 -7.685 -8.247 1.00 0.00 C ATOM 826 C CYS A 59 -7.158 -7.745 -7.229 1.00 0.00 C ATOM 827 O CYS A 59 -7.749 -8.801 -7.005 1.00 0.00 O ATOM 828 CB CYS A 59 -4.735 -7.217 -7.564 1.00 0.00 C ATOM 829 SG CYS A 59 -3.273 -7.222 -8.650 1.00 0.00 S ATOM 0 H CYS A 59 -5.718 -6.013 -9.473 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.868 -8.685 -8.653 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.886 -6.208 -7.181 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.538 -7.858 -6.705 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.271 -6.670 -8.032 1.00 0.00 H new ATOM 834 N ARG A 60 -7.456 -6.604 -6.616 1.00 0.00 N ATOM 835 CA ARG A 60 -8.520 -6.527 -5.622 1.00 0.00 C ATOM 836 C ARG A 60 -9.702 -7.407 -6.021 1.00 0.00 C ATOM 837 O ARG A 60 -10.109 -8.292 -5.269 1.00 0.00 O ATOM 838 CB ARG A 60 -8.984 -5.079 -5.452 1.00 0.00 C ATOM 839 CG ARG A 60 -9.943 -4.879 -4.290 1.00 0.00 C ATOM 840 CD ARG A 60 -11.382 -4.769 -4.768 1.00 0.00 C ATOM 841 NE ARG A 60 -12.121 -3.737 -4.045 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.446 -3.643 -4.050 1.00 0.00 C ATOM 843 NH1 ARG A 60 -14.173 -4.514 -4.735 1.00 0.00 N ATOM 844 NH2 ARG A 60 -14.046 -2.676 -3.367 1.00 0.00 N ATOM 0 H ARG A 60 -6.976 -5.721 -6.790 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.123 -6.889 -4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.112 -4.442 -5.306 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.468 -4.751 -6.372 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.852 -5.713 -3.594 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.670 -3.977 -3.743 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.394 -4.544 -5.834 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.881 -5.729 -4.640 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.591 -3.051 -3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.715 -5.259 -5.260 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -15.190 -4.439 -4.737 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -13.490 -2.005 -2.838 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -15.063 -2.604 -3.371 1.00 0.00 H new ATOM 858 N GLN A 61 -10.246 -7.156 -7.207 1.00 0.00 N ATOM 859 CA GLN A 61 -11.381 -7.924 -7.703 1.00 0.00 C ATOM 860 C GLN A 61 -11.223 -9.405 -7.373 1.00 0.00 C ATOM 861 O GLN A 61 -12.185 -10.072 -6.992 1.00 0.00 O ATOM 862 CB GLN A 61 -11.527 -7.740 -9.215 1.00 0.00 C ATOM 863 CG GLN A 61 -11.931 -6.332 -9.620 1.00 0.00 C ATOM 864 CD GLN A 61 -13.168 -6.309 -10.497 1.00 0.00 C ATOM 865 OE1 GLN A 61 -14.201 -5.755 -10.119 1.00 0.00 O ATOM 866 NE2 GLN A 61 -13.069 -6.913 -11.676 1.00 0.00 N ATOM 0 H GLN A 61 -9.919 -6.427 -7.842 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.280 -7.554 -7.210 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.581 -7.990 -9.696 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.271 -8.444 -9.588 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -12.114 -5.739 -8.724 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.105 -5.860 -10.151 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -12.193 -7.359 -11.948 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -13.869 -6.930 -12.309 1.00 0.00 H new ATOM 875 N ALA A 62 -10.004 -9.912 -7.521 1.00 0.00 N ATOM 876 CA ALA A 62 -9.719 -11.313 -7.236 1.00 0.00 C ATOM 877 C ALA A 62 -9.525 -11.541 -5.741 1.00 0.00 C ATOM 878 O ALA A 62 -9.954 -12.558 -5.198 1.00 0.00 O ATOM 879 CB ALA A 62 -8.488 -11.768 -8.005 1.00 0.00 C ATOM 0 H ALA A 62 -9.197 -9.373 -7.837 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.575 -11.905 -7.559 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.287 -12.816 -7.783 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.663 -11.651 -9.074 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.630 -11.163 -7.710 1.00 0.00 H new ATOM 885 N ALA A 63 -8.876 -10.587 -5.081 1.00 0.00 N ATOM 886 CA ALA A 63 -8.627 -10.684 -3.648 1.00 0.00 C ATOM 887 C ALA A 63 -9.933 -10.801 -2.870 1.00 0.00 C ATOM 888 O ALA A 63 -9.953 -11.296 -1.743 1.00 0.00 O ATOM 889 CB ALA A 63 -7.831 -9.479 -3.168 1.00 0.00 C ATOM 0 H ALA A 63 -8.513 -9.739 -5.516 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.044 -11.587 -3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.652 -9.565 -2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.877 -9.441 -3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -8.393 -8.567 -3.370 1.00 0.00 H new ATOM 895 N ARG A 64 -11.022 -10.341 -3.478 1.00 0.00 N ATOM 896 CA ARG A 64 -12.332 -10.393 -2.841 1.00 0.00 C ATOM 897 C ARG A 64 -13.032 -11.715 -3.143 1.00 0.00 C ATOM 898 O ARG A 64 -12.596 -12.479 -4.005 1.00 0.00 O ATOM 899 CB ARG A 64 -13.199 -9.225 -3.314 1.00 0.00 C ATOM 900 CG ARG A 64 -13.779 -9.421 -4.705 1.00 0.00 C ATOM 901 CD ARG A 64 -15.292 -9.570 -4.663 1.00 0.00 C ATOM 902 NE ARG A 64 -15.973 -8.315 -4.972 1.00 0.00 N ATOM 903 CZ ARG A 64 -16.233 -7.906 -6.209 1.00 0.00 C ATOM 904 NH1 ARG A 64 -15.871 -8.648 -7.246 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.857 -6.753 -6.410 1.00 0.00 N ATOM 0 H ARG A 64 -11.023 -9.928 -4.411 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.187 -10.317 -1.763 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -14.015 -9.080 -2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -12.602 -8.313 -3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -13.514 -8.571 -5.334 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.338 -10.306 -5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.601 -10.335 -5.375 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.595 -9.913 -3.674 1.00 0.00 H new ATOM 0 HE ARG A 64 -16.265 -7.721 -4.196 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -15.391 -9.536 -7.095 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -16.072 -8.331 -8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -17.138 -6.180 -5.615 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -17.056 -6.440 -7.360 1.00 0.00 H new