USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 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 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 THR OG1 : rot 180:sc= 0.519 USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0267) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0133 USER MOD Single : A 18 SER OG : rot 180:sc= -2.06! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.16 X(o=0.16,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 167:sc=-0.00537 (180deg=-0.152) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.982 K(o=-0.98,f=-6.3!) USER MOD Single : A 28 TYR OH : rot 30:sc=-0.00814 USER MOD Single : A 31 SER OG : rot 180:sc= -0.129 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 139:sc= -1.26 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -136:sc= -5.49! (180deg=-9.23!) USER MOD Single : A 45 HIS : no HE2:sc= -1.14 X(o=-1.1,f=-1.1) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.040 12.045 0.356 1.00 0.00 N ATOM 21 CA LYS A 2 0.306 11.571 -1.023 1.00 0.00 C ATOM 22 C LYS A 2 1.015 10.211 -0.948 1.00 0.00 C ATOM 23 O LYS A 2 1.539 9.834 0.087 1.00 0.00 O ATOM 24 CB LYS A 2 1.244 12.570 -1.711 1.00 0.00 C ATOM 25 CG LYS A 2 0.489 13.859 -2.045 1.00 0.00 C ATOM 26 CD LYS A 2 -0.087 13.767 -3.463 1.00 0.00 C ATOM 27 CE LYS A 2 -1.218 14.783 -3.657 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.697 16.178 -3.552 1.00 0.00 N ATOM 0 HA LYS A 2 -0.618 11.481 -1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.090 12.793 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.650 12.131 -2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.314 14.019 -1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.160 14.715 -1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.701 13.949 -4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.462 12.760 -3.644 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.683 14.635 -4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.992 14.621 -2.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.464 16.851 -3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.336 16.342 -2.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.072 16.314 -4.239 1.00 0.00 H new ATOM 42 N LEU A 3 1.040 9.489 -2.044 1.00 0.00 N ATOM 43 CA LEU A 3 1.714 8.150 -2.101 1.00 0.00 C ATOM 44 C LEU A 3 3.204 8.344 -1.782 1.00 0.00 C ATOM 45 O LEU A 3 3.755 7.617 -0.971 1.00 0.00 O ATOM 46 CB LEU A 3 1.597 7.560 -3.513 1.00 0.00 C ATOM 47 CG LEU A 3 1.207 6.082 -3.466 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.247 5.513 -4.885 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.183 5.275 -2.603 1.00 0.00 C ATOM 0 H LEU A 3 0.611 9.779 -2.923 1.00 0.00 H new ATOM 0 HA LEU A 3 1.242 7.477 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.853 8.117 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.547 7.671 -4.036 1.00 0.00 H new ATOM 0 HG LEU A 3 0.208 6.008 -3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.970 4.459 -4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.545 6.059 -5.516 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.254 5.615 -5.290 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.878 4.229 -2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.188 5.355 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.179 5.667 -1.586 1.00 0.00 H new ATOM 61 N ASP A 4 3.821 9.319 -2.419 1.00 0.00 N ATOM 62 CA ASP A 4 5.269 9.645 -2.219 1.00 0.00 C ATOM 63 C ASP A 4 5.557 9.928 -0.733 1.00 0.00 C ATOM 64 O ASP A 4 6.601 9.541 -0.233 1.00 0.00 O ATOM 65 CB ASP A 4 5.622 10.884 -3.065 1.00 0.00 C ATOM 66 CG ASP A 4 6.708 10.629 -4.128 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.614 9.837 -3.907 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.616 11.249 -5.177 1.00 0.00 O ATOM 0 H ASP A 4 3.356 9.924 -3.096 1.00 0.00 H new ATOM 0 HA ASP A 4 5.877 8.795 -2.531 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.720 11.242 -3.561 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.958 11.681 -2.401 1.00 0.00 H new ATOM 73 N GLU A 5 4.653 10.589 -0.038 1.00 0.00 N ATOM 74 CA GLU A 5 4.831 10.915 1.410 1.00 0.00 C ATOM 75 C GLU A 5 4.694 9.651 2.266 1.00 0.00 C ATOM 76 O GLU A 5 5.475 9.435 3.172 1.00 0.00 O ATOM 77 CB GLU A 5 3.844 12.032 1.746 1.00 0.00 C ATOM 78 CG GLU A 5 2.630 11.620 2.580 1.00 0.00 C ATOM 79 CD GLU A 5 1.876 12.881 3.023 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.384 13.601 2.164 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.796 13.114 4.215 1.00 0.00 O ATOM 0 H GLU A 5 3.774 10.924 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 5 5.833 11.281 1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.380 12.815 2.282 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.488 12.470 0.813 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.974 10.975 1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.949 11.047 3.451 1.00 0.00 H new ATOM 88 N ILE A 6 3.718 8.828 1.968 1.00 0.00 N ATOM 89 CA ILE A 6 3.475 7.549 2.707 1.00 0.00 C ATOM 90 C ILE A 6 4.691 6.622 2.511 1.00 0.00 C ATOM 91 O ILE A 6 4.974 5.798 3.362 1.00 0.00 O ATOM 92 CB ILE A 6 2.175 6.945 2.156 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.048 7.886 2.596 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.927 5.523 2.677 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.328 7.276 2.352 1.00 0.00 C ATOM 0 H ILE A 6 3.054 8.998 1.213 1.00 0.00 H new ATOM 0 HA ILE A 6 3.360 7.703 3.780 1.00 0.00 H new ATOM 0 HB ILE A 6 2.230 6.856 1.071 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.160 8.117 3.655 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.129 8.828 2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.996 5.140 2.259 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.752 4.877 2.378 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.856 5.541 3.765 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.099 7.975 2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.451 7.069 1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.419 6.347 2.915 1.00 0.00 H new ATOM 107 N ALA A 7 5.401 6.771 1.410 1.00 0.00 N ATOM 108 CA ALA A 7 6.607 5.942 1.115 1.00 0.00 C ATOM 109 C ALA A 7 7.771 6.445 1.979 1.00 0.00 C ATOM 110 O ALA A 7 8.474 5.640 2.557 1.00 0.00 O ATOM 111 CB ALA A 7 6.974 6.061 -0.367 1.00 0.00 C ATOM 0 H ALA A 7 5.181 7.456 0.687 1.00 0.00 H new ATOM 0 HA ALA A 7 6.400 4.896 1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.855 5.453 -0.574 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.141 5.712 -0.977 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.188 7.103 -0.606 1.00 0.00 H new ATOM 117 N ARG A 8 7.965 7.746 2.066 1.00 0.00 N ATOM 118 CA ARG A 8 9.073 8.329 2.892 1.00 0.00 C ATOM 119 C ARG A 8 8.775 8.125 4.387 1.00 0.00 C ATOM 120 O ARG A 8 9.687 7.949 5.176 1.00 0.00 O ATOM 121 CB ARG A 8 9.298 9.815 2.552 1.00 0.00 C ATOM 122 CG ARG A 8 8.062 10.676 2.833 1.00 0.00 C ATOM 123 CD ARG A 8 8.305 12.128 2.405 1.00 0.00 C ATOM 124 NE ARG A 8 8.149 12.247 0.923 1.00 0.00 N ATOM 125 CZ ARG A 8 7.780 13.377 0.377 1.00 0.00 C ATOM 126 NH1 ARG A 8 8.599 14.399 0.398 1.00 0.00 N ATOM 127 NH2 ARG A 8 6.602 13.482 -0.184 1.00 0.00 N ATOM 0 H ARG A 8 7.389 8.439 1.588 1.00 0.00 H new ATOM 0 HA ARG A 8 10.000 7.807 2.655 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.140 10.193 3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.569 9.907 1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.202 10.273 2.298 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.821 10.640 3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.600 12.789 2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.305 12.443 2.702 1.00 0.00 H new ATOM 0 HE ARG A 8 8.332 11.437 0.330 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.515 14.309 0.837 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.321 15.284 -0.025 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.970 12.682 -0.196 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.316 14.364 -0.609 1.00 0.00 H new ATOM 141 N LEU A 9 7.512 8.139 4.763 1.00 0.00 N ATOM 142 CA LEU A 9 7.074 7.942 6.174 1.00 0.00 C ATOM 143 C LEU A 9 7.191 6.446 6.505 1.00 0.00 C ATOM 144 O LEU A 9 7.617 6.086 7.586 1.00 0.00 O ATOM 145 CB LEU A 9 5.614 8.396 6.292 1.00 0.00 C ATOM 146 CG LEU A 9 5.527 9.883 6.648 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.077 10.361 6.525 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.005 10.108 8.085 1.00 0.00 C ATOM 0 H LEU A 9 6.740 8.286 4.113 1.00 0.00 H new ATOM 0 HA LEU A 9 7.689 8.518 6.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.096 8.213 5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.107 7.806 7.055 1.00 0.00 H new ATOM 0 HG LEU A 9 6.161 10.445 5.962 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.020 11.419 6.779 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.731 10.214 5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.447 9.790 7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.939 11.168 8.328 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.377 9.539 8.771 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.039 9.777 8.180 1.00 0.00 H new ATOM 160 N ALA A 10 6.819 5.594 5.572 1.00 0.00 N ATOM 161 CA ALA A 10 6.886 4.109 5.754 1.00 0.00 C ATOM 162 C ALA A 10 8.342 3.630 5.643 1.00 0.00 C ATOM 163 O ALA A 10 8.760 2.745 6.368 1.00 0.00 O ATOM 164 CB ALA A 10 6.073 3.431 4.651 1.00 0.00 C ATOM 0 H ALA A 10 6.460 5.882 4.662 1.00 0.00 H new ATOM 0 HA ALA A 10 6.488 3.855 6.736 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.118 2.349 4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.036 3.760 4.709 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.485 3.699 3.678 1.00 0.00 H new ATOM 170 N GLY A 11 9.090 4.219 4.737 1.00 0.00 N ATOM 171 CA GLY A 11 10.523 3.863 4.511 1.00 0.00 C ATOM 172 C GLY A 11 10.721 3.024 3.243 1.00 0.00 C ATOM 173 O GLY A 11 11.547 2.126 3.243 1.00 0.00 O ATOM 0 H GLY A 11 8.748 4.959 4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.114 4.776 4.436 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.898 3.310 5.372 1.00 0.00 H new ATOM 177 N VAL A 12 9.992 3.307 2.189 1.00 0.00 N ATOM 178 CA VAL A 12 10.125 2.543 0.901 1.00 0.00 C ATOM 179 C VAL A 12 10.051 3.508 -0.299 1.00 0.00 C ATOM 180 O VAL A 12 10.398 4.669 -0.170 1.00 0.00 O ATOM 181 CB VAL A 12 9.076 1.414 0.796 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.049 0.547 2.049 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.656 1.937 0.567 1.00 0.00 C ATOM 0 H VAL A 12 9.295 4.051 2.165 1.00 0.00 H new ATOM 0 HA VAL A 12 11.102 2.060 0.889 1.00 0.00 H new ATOM 0 HB VAL A 12 9.387 0.826 -0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.298 -0.235 1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.028 0.091 2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.802 1.164 2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.965 1.097 0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.367 2.581 1.398 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.623 2.506 -0.362 1.00 0.00 H new ATOM 193 N SER A 13 9.606 3.050 -1.449 1.00 0.00 N ATOM 194 CA SER A 13 9.491 3.903 -2.673 1.00 0.00 C ATOM 195 C SER A 13 8.012 4.207 -2.941 1.00 0.00 C ATOM 196 O SER A 13 7.124 3.598 -2.358 1.00 0.00 O ATOM 197 CB SER A 13 10.052 3.167 -3.898 1.00 0.00 C ATOM 198 OG SER A 13 11.228 2.441 -3.561 1.00 0.00 O ATOM 0 H SER A 13 9.308 2.085 -1.590 1.00 0.00 H new ATOM 0 HA SER A 13 10.054 4.821 -2.506 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.299 2.485 -4.293 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.277 3.885 -4.687 1.00 0.00 H new ATOM 0 HG SER A 13 11.566 1.979 -4.356 1.00 0.00 H new ATOM 204 N ARG A 14 7.757 5.141 -3.832 1.00 0.00 N ATOM 205 CA ARG A 14 6.357 5.530 -4.195 1.00 0.00 C ATOM 206 C ARG A 14 5.552 4.287 -4.611 1.00 0.00 C ATOM 207 O ARG A 14 4.360 4.257 -4.373 1.00 0.00 O ATOM 208 CB ARG A 14 6.361 6.546 -5.344 1.00 0.00 C ATOM 209 CG ARG A 14 5.153 7.477 -5.207 1.00 0.00 C ATOM 210 CD ARG A 14 5.173 8.542 -6.308 1.00 0.00 C ATOM 211 NE ARG A 14 4.082 8.287 -7.295 1.00 0.00 N ATOM 212 CZ ARG A 14 4.191 8.719 -8.526 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.002 8.115 -9.358 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.494 9.752 -8.926 1.00 0.00 N ATOM 0 H ARG A 14 8.479 5.660 -4.332 1.00 0.00 H new ATOM 0 HA ARG A 14 5.891 5.986 -3.321 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.284 7.126 -5.328 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.327 6.027 -6.302 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.231 6.899 -5.268 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.164 7.956 -4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.051 9.532 -5.868 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.139 8.535 -6.813 1.00 0.00 H new ATOM 0 HE ARG A 14 3.248 7.774 -7.009 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.546 7.311 -9.046 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.089 8.449 -10.318 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.863 10.223 -8.278 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.582 10.086 -9.886 1.00 0.00 H new ATOM 228 N THR A 15 6.183 3.295 -5.207 1.00 0.00 N ATOM 229 CA THR A 15 5.473 2.053 -5.636 1.00 0.00 C ATOM 230 C THR A 15 5.517 1.009 -4.521 1.00 0.00 C ATOM 231 O THR A 15 4.505 0.401 -4.244 1.00 0.00 O ATOM 232 CB THR A 15 6.072 1.390 -6.880 1.00 0.00 C ATOM 233 OG1 THR A 15 7.246 2.053 -7.343 1.00 0.00 O ATOM 234 CG2 THR A 15 5.020 1.361 -7.988 1.00 0.00 C ATOM 0 H THR A 15 7.181 3.301 -5.415 1.00 0.00 H new ATOM 0 HA THR A 15 4.458 2.376 -5.868 1.00 0.00 H new ATOM 0 HB THR A 15 6.367 0.377 -6.606 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.591 1.592 -8.136 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.440 0.890 -8.877 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.153 0.792 -7.652 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.715 2.380 -8.227 1.00 0.00 H new ATOM 242 N THR A 16 6.652 0.798 -3.889 1.00 0.00 N ATOM 243 CA THR A 16 6.753 -0.210 -2.787 1.00 0.00 C ATOM 244 C THR A 16 5.737 0.133 -1.702 1.00 0.00 C ATOM 245 O THR A 16 5.148 -0.753 -1.111 1.00 0.00 O ATOM 246 CB THR A 16 8.139 -0.326 -2.143 1.00 0.00 C ATOM 247 OG1 THR A 16 9.105 0.524 -2.757 1.00 0.00 O ATOM 248 CG2 THR A 16 8.601 -1.785 -2.193 1.00 0.00 C ATOM 0 H THR A 16 7.522 1.289 -4.095 1.00 0.00 H new ATOM 0 HA THR A 16 6.552 -1.176 -3.251 1.00 0.00 H new ATOM 0 HB THR A 16 8.051 0.003 -1.108 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.970 0.414 -2.309 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.587 -1.870 -1.736 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.893 -2.410 -1.649 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.653 -2.115 -3.231 1.00 0.00 H new ATOM 256 N ALA A 17 5.529 1.403 -1.466 1.00 0.00 N ATOM 257 CA ALA A 17 4.543 1.847 -0.444 1.00 0.00 C ATOM 258 C ALA A 17 3.181 1.607 -1.097 1.00 0.00 C ATOM 259 O ALA A 17 2.284 1.111 -0.444 1.00 0.00 O ATOM 260 CB ALA A 17 4.788 3.313 -0.076 1.00 0.00 C ATOM 0 H ALA A 17 6.011 2.161 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 17 4.616 1.305 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.060 3.627 0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.795 3.424 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.684 3.934 -0.966 1.00 0.00 H new ATOM 266 N SER A 18 3.065 1.934 -2.371 1.00 0.00 N ATOM 267 CA SER A 18 1.823 1.744 -3.189 1.00 0.00 C ATOM 268 C SER A 18 1.333 0.294 -3.051 1.00 0.00 C ATOM 269 O SER A 18 0.137 0.051 -3.043 1.00 0.00 O ATOM 270 CB SER A 18 2.197 1.981 -4.657 1.00 0.00 C ATOM 271 OG SER A 18 1.081 2.454 -5.391 1.00 0.00 O ATOM 0 H SER A 18 3.831 2.349 -2.901 1.00 0.00 H new ATOM 0 HA SER A 18 1.043 2.429 -2.856 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.010 2.704 -4.717 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.561 1.053 -5.098 1.00 0.00 H new ATOM 0 HG SER A 18 1.342 2.600 -6.324 1.00 0.00 H new ATOM 277 N TYR A 19 2.260 -0.639 -2.936 1.00 0.00 N ATOM 278 CA TYR A 19 1.958 -2.093 -2.786 1.00 0.00 C ATOM 279 C TYR A 19 1.127 -2.272 -1.518 1.00 0.00 C ATOM 280 O TYR A 19 0.075 -2.886 -1.522 1.00 0.00 O ATOM 281 CB TYR A 19 3.263 -2.859 -2.558 1.00 0.00 C ATOM 282 CG TYR A 19 4.219 -2.798 -3.734 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.851 -2.226 -4.962 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.502 -3.332 -3.579 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.754 -2.190 -6.026 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.408 -3.295 -4.643 1.00 0.00 C ATOM 287 CZ TYR A 19 6.037 -2.726 -5.866 1.00 0.00 C ATOM 288 OH TYR A 19 6.932 -2.695 -6.915 1.00 0.00 O ATOM 0 H TYR A 19 3.259 -0.431 -2.941 1.00 0.00 H new ATOM 0 HA TYR A 19 1.441 -2.454 -3.675 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.761 -2.457 -1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.029 -3.902 -2.345 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.862 -1.811 -5.085 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.793 -3.773 -2.637 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.464 -1.750 -6.969 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.399 -3.707 -4.520 1.00 0.00 H new ATOM 0 HH TYR A 19 7.777 -3.107 -6.637 1.00 0.00 H new ATOM 298 N VAL A 20 1.658 -1.711 -0.460 1.00 0.00 N ATOM 299 CA VAL A 20 1.039 -1.755 0.889 1.00 0.00 C ATOM 300 C VAL A 20 -0.281 -0.968 0.983 1.00 0.00 C ATOM 301 O VAL A 20 -1.113 -1.287 1.814 1.00 0.00 O ATOM 302 CB VAL A 20 2.080 -1.235 1.881 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.461 -0.921 3.242 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.174 -2.292 2.059 1.00 0.00 C ATOM 0 H VAL A 20 2.540 -1.200 -0.486 1.00 0.00 H new ATOM 0 HA VAL A 20 0.759 -2.783 1.121 1.00 0.00 H new ATOM 0 HB VAL A 20 2.496 -0.311 1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.234 -0.554 3.917 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.691 -0.159 3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.016 -1.825 3.657 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.920 -1.928 2.765 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.732 -3.212 2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.650 -2.489 1.098 1.00 0.00 H new ATOM 314 N ILE A 21 -0.479 0.041 0.165 1.00 0.00 N ATOM 315 CA ILE A 21 -1.729 0.857 0.200 1.00 0.00 C ATOM 316 C ILE A 21 -2.902 0.042 -0.363 1.00 0.00 C ATOM 317 O ILE A 21 -3.989 0.051 0.185 1.00 0.00 O ATOM 318 CB ILE A 21 -1.530 2.134 -0.619 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.174 2.747 -0.249 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.663 3.103 -0.294 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.110 4.265 -0.429 1.00 0.00 C ATOM 0 H ILE A 21 0.194 0.337 -0.542 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.955 1.128 1.231 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.543 1.918 -1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.052 2.504 0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.601 2.285 -0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.535 4.019 -0.871 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.618 2.644 -0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.646 3.339 0.770 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.880 4.623 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.303 4.516 -1.472 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.861 4.738 0.204 1.00 0.00 H new ATOM 333 N ASN A 22 -2.657 -0.652 -1.452 1.00 0.00 N ATOM 334 CA ASN A 22 -3.683 -1.500 -2.128 1.00 0.00 C ATOM 335 C ASN A 22 -3.756 -2.910 -1.515 1.00 0.00 C ATOM 336 O ASN A 22 -4.687 -3.637 -1.817 1.00 0.00 O ATOM 337 CB ASN A 22 -3.273 -1.634 -3.597 1.00 0.00 C ATOM 338 CG ASN A 22 -3.589 -0.349 -4.365 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.685 -0.181 -4.862 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.667 0.568 -4.490 1.00 0.00 N ATOM 0 H ASN A 22 -1.748 -0.662 -1.915 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.660 -1.031 -2.011 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.207 -1.851 -3.664 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.798 -2.474 -4.051 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.867 1.425 -5.005 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.747 0.427 -4.073 1.00 0.00 H new ATOM 347 N GLY A 23 -2.806 -3.305 -0.692 1.00 0.00 N ATOM 348 CA GLY A 23 -2.802 -4.665 -0.071 1.00 0.00 C ATOM 349 C GLY A 23 -2.201 -5.685 -1.052 1.00 0.00 C ATOM 350 O GLY A 23 -2.476 -6.866 -0.943 1.00 0.00 O ATOM 0 H GLY A 23 -2.015 -2.721 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.224 -4.651 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.818 -4.957 0.194 1.00 0.00 H new ATOM 354 N LYS A 24 -1.391 -5.246 -1.996 1.00 0.00 N ATOM 355 CA LYS A 24 -0.744 -6.134 -3.006 1.00 0.00 C ATOM 356 C LYS A 24 0.702 -6.496 -2.633 1.00 0.00 C ATOM 357 O LYS A 24 1.392 -7.083 -3.446 1.00 0.00 O ATOM 358 CB LYS A 24 -0.711 -5.360 -4.312 1.00 0.00 C ATOM 359 CG LYS A 24 -1.991 -5.570 -5.122 1.00 0.00 C ATOM 360 CD LYS A 24 -1.739 -5.122 -6.562 1.00 0.00 C ATOM 361 CE LYS A 24 -3.025 -5.202 -7.391 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.007 -4.164 -6.950 1.00 0.00 N ATOM 0 H LYS A 24 -1.147 -4.262 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.310 -7.063 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.582 -4.298 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.150 -5.676 -4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.285 -6.619 -5.099 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.811 -4.999 -4.687 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.360 -4.100 -6.568 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.971 -5.750 -7.013 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.792 -5.063 -8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.467 -6.193 -7.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.769 -4.086 -7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.410 -4.436 -6.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.525 -3.247 -6.859 1.00 0.00 H new ATOM 376 N ALA A 25 1.153 -6.155 -1.446 1.00 0.00 N ATOM 377 CA ALA A 25 2.543 -6.445 -0.963 1.00 0.00 C ATOM 378 C ALA A 25 3.043 -7.841 -1.371 1.00 0.00 C ATOM 379 O ALA A 25 4.062 -7.942 -2.036 1.00 0.00 O ATOM 380 CB ALA A 25 2.574 -6.307 0.562 1.00 0.00 C ATOM 0 H ALA A 25 0.582 -5.662 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 25 3.213 -5.726 -1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.580 -6.516 0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.290 -5.292 0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.874 -7.015 1.006 1.00 0.00 H new ATOM 386 N LYS A 26 2.330 -8.875 -0.975 1.00 0.00 N ATOM 387 CA LYS A 26 2.680 -10.293 -1.291 1.00 0.00 C ATOM 388 C LYS A 26 2.816 -10.501 -2.810 1.00 0.00 C ATOM 389 O LYS A 26 3.678 -11.241 -3.247 1.00 0.00 O ATOM 390 CB LYS A 26 1.580 -11.210 -0.737 1.00 0.00 C ATOM 391 CG LYS A 26 2.132 -12.136 0.355 1.00 0.00 C ATOM 392 CD LYS A 26 1.635 -11.681 1.733 1.00 0.00 C ATOM 393 CE LYS A 26 1.844 -12.793 2.769 1.00 0.00 C ATOM 394 NZ LYS A 26 0.644 -12.949 3.647 1.00 0.00 N ATOM 0 H LYS A 26 1.480 -8.781 -0.419 1.00 0.00 H new ATOM 0 HA LYS A 26 3.638 -10.534 -0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.769 -10.606 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.158 -11.807 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.816 -13.162 0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.222 -12.129 0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.170 -10.782 2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.578 -11.420 1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.049 -13.734 2.259 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.717 -12.564 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.815 -13.708 4.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.464 -12.057 4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.183 -13.191 3.065 1.00 0.00 H new ATOM 408 N GLN A 27 1.979 -9.850 -3.589 1.00 0.00 N ATOM 409 CA GLN A 27 1.999 -9.954 -5.089 1.00 0.00 C ATOM 410 C GLN A 27 3.345 -9.491 -5.656 1.00 0.00 C ATOM 411 O GLN A 27 3.876 -10.091 -6.571 1.00 0.00 O ATOM 412 CB GLN A 27 0.965 -9.008 -5.713 1.00 0.00 C ATOM 413 CG GLN A 27 -0.415 -9.182 -5.078 1.00 0.00 C ATOM 414 CD GLN A 27 -1.483 -9.278 -6.169 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.054 -8.283 -6.574 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.787 -10.441 -6.672 1.00 0.00 N ATOM 0 H GLN A 27 1.255 -9.227 -3.232 1.00 0.00 H new ATOM 0 HA GLN A 27 1.797 -10.999 -5.323 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.295 -7.976 -5.590 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.899 -9.196 -6.785 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.430 -10.081 -4.462 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.630 -8.341 -4.419 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.313 -11.280 -6.338 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.499 -10.512 -7.399 1.00 0.00 H new ATOM 425 N TYR A 28 3.857 -8.415 -5.108 1.00 0.00 N ATOM 426 CA TYR A 28 5.140 -7.810 -5.539 1.00 0.00 C ATOM 427 C TYR A 28 6.313 -8.531 -4.855 1.00 0.00 C ATOM 428 O TYR A 28 6.724 -9.577 -5.330 1.00 0.00 O ATOM 429 CB TYR A 28 4.988 -6.327 -5.174 1.00 0.00 C ATOM 430 CG TYR A 28 3.843 -5.698 -5.942 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.841 -5.707 -7.342 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.785 -5.093 -5.254 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.788 -5.118 -8.051 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.737 -4.502 -5.963 1.00 0.00 C ATOM 435 CZ TYR A 28 1.736 -4.513 -7.360 1.00 0.00 C ATOM 436 OH TYR A 28 0.696 -3.924 -8.049 1.00 0.00 O ATOM 0 H TYR A 28 3.407 -7.914 -4.342 1.00 0.00 H new ATOM 0 HA TYR A 28 5.360 -7.907 -6.602 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.811 -6.228 -4.103 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.914 -5.797 -5.395 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.656 -6.171 -7.877 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.779 -5.083 -4.174 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.789 -5.131 -9.131 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.923 -4.034 -5.429 1.00 0.00 H new ATOM 0 HH TYR A 28 0.566 -4.386 -8.903 1.00 0.00 H new ATOM 446 N ARG A 29 6.838 -8.005 -3.770 1.00 0.00 N ATOM 447 CA ARG A 29 7.972 -8.638 -3.032 1.00 0.00 C ATOM 448 C ARG A 29 8.119 -8.066 -1.612 1.00 0.00 C ATOM 449 O ARG A 29 9.213 -7.918 -1.093 1.00 0.00 O ATOM 450 CB ARG A 29 9.263 -8.551 -3.861 1.00 0.00 C ATOM 451 CG ARG A 29 9.740 -7.100 -4.022 1.00 0.00 C ATOM 452 CD ARG A 29 11.217 -6.981 -3.625 1.00 0.00 C ATOM 453 NE ARG A 29 12.092 -7.243 -4.807 1.00 0.00 N ATOM 454 CZ ARG A 29 13.117 -6.469 -5.054 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.936 -5.358 -5.721 1.00 0.00 N ATOM 456 NH2 ARG A 29 14.305 -6.814 -4.622 1.00 0.00 N ATOM 0 H ARG A 29 6.512 -7.132 -3.355 1.00 0.00 H new ATOM 0 HA ARG A 29 7.753 -9.697 -2.895 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.044 -9.139 -3.380 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.094 -8.989 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.606 -6.778 -5.055 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.135 -6.439 -3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.416 -5.985 -3.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.446 -7.691 -2.830 1.00 0.00 H new ATOM 0 HE ARG A 29 11.889 -8.029 -5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.002 -5.103 -6.043 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.728 -4.747 -5.919 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.425 -7.680 -4.097 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.110 -6.216 -4.810 1.00 0.00 H new ATOM 470 N VAL A 30 7.009 -7.760 -0.991 1.00 0.00 N ATOM 471 CA VAL A 30 7.003 -7.203 0.393 1.00 0.00 C ATOM 472 C VAL A 30 5.992 -8.022 1.225 1.00 0.00 C ATOM 473 O VAL A 30 5.211 -7.495 1.985 1.00 0.00 O ATOM 474 CB VAL A 30 6.723 -5.679 0.342 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.312 -4.995 -0.893 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.243 -5.335 0.291 1.00 0.00 C ATOM 0 H VAL A 30 6.081 -7.877 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 30 7.971 -7.295 0.885 1.00 0.00 H new ATOM 0 HB VAL A 30 7.188 -5.326 1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.079 -3.931 -0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.394 -5.130 -0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.884 -5.437 -1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.122 -4.252 0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.797 -5.778 -0.599 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.747 -5.728 1.179 1.00 0.00 H new ATOM 486 N SER A 31 6.019 -9.330 1.061 1.00 0.00 N ATOM 487 CA SER A 31 5.126 -10.316 1.760 1.00 0.00 C ATOM 488 C SER A 31 4.849 -9.994 3.243 1.00 0.00 C ATOM 489 O SER A 31 3.773 -10.279 3.741 1.00 0.00 O ATOM 490 CB SER A 31 5.743 -11.710 1.589 1.00 0.00 C ATOM 491 OG SER A 31 4.859 -12.712 2.080 1.00 0.00 O ATOM 0 H SER A 31 6.675 -9.780 0.422 1.00 0.00 H new ATOM 0 HA SER A 31 4.141 -10.263 1.296 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.959 -11.892 0.536 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.692 -11.762 2.122 1.00 0.00 H new ATOM 0 HG SER A 31 5.267 -13.595 1.962 1.00 0.00 H new ATOM 497 N ASP A 32 5.806 -9.406 3.922 1.00 0.00 N ATOM 498 CA ASP A 32 5.663 -9.031 5.368 1.00 0.00 C ATOM 499 C ASP A 32 6.642 -7.922 5.764 1.00 0.00 C ATOM 500 O ASP A 32 6.256 -6.991 6.447 1.00 0.00 O ATOM 501 CB ASP A 32 5.867 -10.245 6.276 1.00 0.00 C ATOM 502 CG ASP A 32 4.677 -10.365 7.235 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.659 -9.642 8.220 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.800 -11.170 6.974 1.00 0.00 O ATOM 0 H ASP A 32 6.711 -9.162 3.520 1.00 0.00 H new ATOM 0 HA ASP A 32 4.647 -8.657 5.498 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.959 -11.151 5.677 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.794 -10.141 6.840 1.00 0.00 H new ATOM 509 N LYS A 33 7.878 -8.043 5.331 1.00 0.00 N ATOM 510 CA LYS A 33 8.995 -7.077 5.597 1.00 0.00 C ATOM 511 C LYS A 33 8.505 -5.622 5.605 1.00 0.00 C ATOM 512 O LYS A 33 8.725 -4.899 6.562 1.00 0.00 O ATOM 513 CB LYS A 33 10.024 -7.196 4.470 1.00 0.00 C ATOM 514 CG LYS A 33 10.592 -8.614 4.331 1.00 0.00 C ATOM 515 CD LYS A 33 10.260 -9.162 2.938 1.00 0.00 C ATOM 516 CE LYS A 33 11.141 -8.492 1.874 1.00 0.00 C ATOM 517 NZ LYS A 33 12.380 -9.292 1.649 1.00 0.00 N ATOM 0 H LYS A 33 8.174 -8.835 4.761 1.00 0.00 H new ATOM 0 HA LYS A 33 9.415 -7.320 6.573 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.561 -6.901 3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.841 -6.499 4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.672 -8.601 4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.171 -9.263 5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.413 -10.241 2.919 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.208 -8.985 2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.587 -8.397 0.940 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.404 -7.483 2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.967 -8.827 0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.915 -9.361 2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.123 -10.246 1.325 1.00 0.00 H new ATOM 531 N THR A 34 7.850 -5.221 4.538 1.00 0.00 N ATOM 532 CA THR A 34 7.313 -3.835 4.404 1.00 0.00 C ATOM 533 C THR A 34 5.846 -3.793 4.842 1.00 0.00 C ATOM 534 O THR A 34 5.374 -2.715 5.125 1.00 0.00 O ATOM 535 CB THR A 34 7.505 -3.316 2.968 1.00 0.00 C ATOM 536 OG1 THR A 34 8.317 -2.151 3.005 1.00 0.00 O ATOM 537 CG2 THR A 34 6.177 -2.979 2.273 1.00 0.00 C ATOM 0 H THR A 34 7.663 -5.819 3.733 1.00 0.00 H new ATOM 0 HA THR A 34 7.872 -3.169 5.062 1.00 0.00 H new ATOM 0 HB THR A 34 7.978 -4.112 2.393 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.957 -2.174 2.263 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.376 -2.618 1.264 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.555 -3.873 2.223 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.656 -2.206 2.839 1.00 0.00 H new ATOM 545 N VAL A 35 5.134 -4.901 4.903 1.00 0.00 N ATOM 546 CA VAL A 35 3.703 -4.892 5.329 1.00 0.00 C ATOM 547 C VAL A 35 3.653 -4.162 6.673 1.00 0.00 C ATOM 548 O VAL A 35 3.152 -3.062 6.730 1.00 0.00 O ATOM 549 CB VAL A 35 3.184 -6.337 5.433 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.697 -6.377 5.768 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.343 -7.024 4.084 1.00 0.00 C ATOM 0 H VAL A 35 5.498 -5.825 4.670 1.00 0.00 H new ATOM 0 HA VAL A 35 3.062 -4.382 4.610 1.00 0.00 H new ATOM 0 HB VAL A 35 3.755 -6.831 6.219 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.366 -7.414 5.833 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.526 -5.881 6.723 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.134 -5.865 4.987 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.977 -8.048 4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.770 -6.483 3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.396 -7.033 3.802 1.00 0.00 H new ATOM 561 N GLU A 36 4.166 -4.732 7.731 1.00 0.00 N ATOM 562 CA GLU A 36 4.142 -4.033 9.058 1.00 0.00 C ATOM 563 C GLU A 36 4.831 -2.650 8.996 1.00 0.00 C ATOM 564 O GLU A 36 4.381 -1.710 9.633 1.00 0.00 O ATOM 565 CB GLU A 36 4.795 -4.932 10.120 1.00 0.00 C ATOM 566 CG GLU A 36 6.256 -5.245 9.754 1.00 0.00 C ATOM 567 CD GLU A 36 6.670 -6.631 10.266 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.847 -6.766 11.465 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.809 -7.535 9.454 1.00 0.00 O ATOM 0 H GLU A 36 4.603 -5.654 7.737 1.00 0.00 H new ATOM 0 HA GLU A 36 3.103 -3.850 9.332 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.757 -4.440 11.092 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.232 -5.861 10.211 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.380 -5.202 8.672 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.912 -4.486 10.181 1.00 0.00 H new ATOM 576 N LYS A 37 5.901 -2.542 8.238 1.00 0.00 N ATOM 577 CA LYS A 37 6.700 -1.283 8.057 1.00 0.00 C ATOM 578 C LYS A 37 5.913 -0.140 7.390 1.00 0.00 C ATOM 579 O LYS A 37 5.860 0.968 7.895 1.00 0.00 O ATOM 580 CB LYS A 37 7.873 -1.625 7.128 1.00 0.00 C ATOM 581 CG LYS A 37 9.020 -0.622 7.270 1.00 0.00 C ATOM 582 CD LYS A 37 9.716 -0.459 5.915 1.00 0.00 C ATOM 583 CE LYS A 37 11.138 0.069 6.125 1.00 0.00 C ATOM 584 NZ LYS A 37 12.105 -1.069 6.168 1.00 0.00 N ATOM 0 H LYS A 37 6.273 -3.328 7.705 1.00 0.00 H new ATOM 0 HA LYS A 37 7.001 -0.939 9.047 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.236 -2.627 7.355 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.527 -1.638 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.638 0.339 7.614 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.732 -0.969 8.019 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.746 -1.416 5.394 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.151 0.229 5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.404 0.752 5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.190 0.637 7.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.067 -0.702 6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.857 -1.705 6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.064 -1.593 5.271 1.00 0.00 H new ATOM 598 N VAL A 38 5.340 -0.437 6.252 1.00 0.00 N ATOM 599 CA VAL A 38 4.549 0.516 5.418 1.00 0.00 C ATOM 600 C VAL A 38 3.048 0.514 5.744 1.00 0.00 C ATOM 601 O VAL A 38 2.440 1.569 5.674 1.00 0.00 O ATOM 602 CB VAL A 38 4.821 0.104 3.960 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.006 0.894 2.939 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.303 0.281 3.622 1.00 0.00 C ATOM 0 H VAL A 38 5.395 -1.369 5.842 1.00 0.00 H new ATOM 0 HA VAL A 38 4.855 1.543 5.618 1.00 0.00 H new ATOM 0 HB VAL A 38 4.522 -0.942 3.893 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.250 0.550 1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.943 0.743 3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.243 1.954 3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.478 -0.015 2.588 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.584 1.326 3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.904 -0.342 4.284 1.00 0.00 H new ATOM 614 N MET A 39 2.458 -0.618 6.080 1.00 0.00 N ATOM 615 CA MET A 39 0.990 -0.666 6.397 1.00 0.00 C ATOM 616 C MET A 39 0.676 0.213 7.608 1.00 0.00 C ATOM 617 O MET A 39 -0.343 0.883 7.627 1.00 0.00 O ATOM 618 CB MET A 39 0.485 -2.085 6.686 1.00 0.00 C ATOM 619 CG MET A 39 0.758 -3.071 5.541 1.00 0.00 C ATOM 620 SD MET A 39 -0.739 -3.321 4.553 1.00 0.00 S ATOM 621 CE MET A 39 0.064 -4.071 3.115 1.00 0.00 C ATOM 0 H MET A 39 2.937 -1.516 6.148 1.00 0.00 H new ATOM 0 HA MET A 39 0.479 -0.298 5.507 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.960 -2.454 7.595 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.587 -2.050 6.878 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.560 -2.690 4.908 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.097 -4.024 5.946 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.347 -3.640 2.202 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.136 -3.879 3.156 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.112 -5.147 3.120 1.00 0.00 H new ATOM 631 N ALA A 40 1.546 0.207 8.593 1.00 0.00 N ATOM 632 CA ALA A 40 1.361 1.029 9.828 1.00 0.00 C ATOM 633 C ALA A 40 1.161 2.507 9.458 1.00 0.00 C ATOM 634 O ALA A 40 0.428 3.185 10.147 1.00 0.00 O ATOM 635 CB ALA A 40 2.594 0.895 10.728 1.00 0.00 C ATOM 0 H ALA A 40 2.400 -0.351 8.588 1.00 0.00 H new ATOM 0 HA ALA A 40 0.479 0.670 10.358 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.455 1.496 11.627 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.729 -0.150 11.007 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.476 1.244 10.191 1.00 0.00 H new ATOM 641 N VAL A 41 1.790 2.980 8.399 1.00 0.00 N ATOM 642 CA VAL A 41 1.667 4.398 7.944 1.00 0.00 C ATOM 643 C VAL A 41 0.382 4.549 7.114 1.00 0.00 C ATOM 644 O VAL A 41 -0.361 5.485 7.337 1.00 0.00 O ATOM 645 CB VAL A 41 2.971 4.755 7.193 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.764 5.082 5.714 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.661 5.937 7.878 1.00 0.00 C ATOM 0 H VAL A 41 2.405 2.413 7.815 1.00 0.00 H new ATOM 0 HA VAL A 41 1.565 5.105 8.767 1.00 0.00 H new ATOM 0 HB VAL A 41 3.595 3.862 7.234 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.724 5.322 5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.326 4.221 5.209 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.094 5.937 5.621 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.579 6.182 7.343 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.995 6.800 7.872 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.901 5.671 8.908 1.00 0.00 H new ATOM 657 N VAL A 42 0.102 3.660 6.186 1.00 0.00 N ATOM 658 CA VAL A 42 -1.146 3.767 5.361 1.00 0.00 C ATOM 659 C VAL A 42 -2.361 3.780 6.302 1.00 0.00 C ATOM 660 O VAL A 42 -3.247 4.598 6.126 1.00 0.00 O ATOM 661 CB VAL A 42 -1.213 2.609 4.351 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.501 2.664 3.521 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.017 2.689 3.398 1.00 0.00 C ATOM 0 H VAL A 42 0.691 2.858 5.964 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.144 4.693 4.787 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.196 1.676 4.914 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.516 1.832 2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.364 2.595 4.183 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.540 3.604 2.971 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.066 1.868 2.683 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.041 3.638 2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.909 2.618 3.969 1.00 0.00 H new ATOM 673 N ARG A 43 -2.390 2.899 7.278 1.00 0.00 N ATOM 674 CA ARG A 43 -3.511 2.829 8.249 1.00 0.00 C ATOM 675 C ARG A 43 -3.402 3.896 9.355 1.00 0.00 C ATOM 676 O ARG A 43 -4.401 4.203 9.979 1.00 0.00 O ATOM 677 CB ARG A 43 -3.583 1.407 8.819 1.00 0.00 C ATOM 678 CG ARG A 43 -2.476 1.142 9.853 1.00 0.00 C ATOM 679 CD ARG A 43 -3.008 1.331 11.279 1.00 0.00 C ATOM 680 NE ARG A 43 -3.651 0.070 11.758 1.00 0.00 N ATOM 681 CZ ARG A 43 -3.116 -0.628 12.728 1.00 0.00 C ATOM 682 NH1 ARG A 43 -1.919 -1.138 12.577 1.00 0.00 N ATOM 683 NH2 ARG A 43 -3.782 -0.810 13.842 1.00 0.00 N ATOM 0 H ARG A 43 -1.656 2.209 7.438 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.442 3.053 7.728 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.557 1.252 9.283 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.499 0.686 8.006 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.095 0.128 9.733 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.640 1.819 9.679 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.192 1.609 11.946 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.730 2.148 11.301 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.517 -0.251 11.324 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.408 -0.991 11.707 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.498 -1.682 13.330 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.713 -0.409 13.951 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.369 -1.353 14.600 1.00 0.00 H new ATOM 697 N GLU A 44 -2.233 4.451 9.589 1.00 0.00 N ATOM 698 CA GLU A 44 -2.034 5.503 10.637 1.00 0.00 C ATOM 699 C GLU A 44 -2.717 6.773 10.125 1.00 0.00 C ATOM 700 O GLU A 44 -3.448 7.428 10.845 1.00 0.00 O ATOM 701 CB GLU A 44 -0.523 5.707 10.870 1.00 0.00 C ATOM 702 CG GLU A 44 -0.115 7.163 11.144 1.00 0.00 C ATOM 703 CD GLU A 44 -0.493 7.614 12.565 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.064 7.071 13.507 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.329 8.496 12.687 1.00 0.00 O ATOM 0 H GLU A 44 -1.383 4.209 9.079 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.469 5.221 11.596 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.211 5.090 11.713 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.019 5.349 9.995 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.961 7.270 11.005 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.597 7.817 10.417 1.00 0.00 H new ATOM 712 N HIS A 45 -2.468 7.092 8.879 1.00 0.00 N ATOM 713 CA HIS A 45 -3.053 8.291 8.225 1.00 0.00 C ATOM 714 C HIS A 45 -4.430 7.967 7.621 1.00 0.00 C ATOM 715 O HIS A 45 -5.178 8.879 7.317 1.00 0.00 O ATOM 716 CB HIS A 45 -2.051 8.705 7.149 1.00 0.00 C ATOM 717 CG HIS A 45 -0.709 8.972 7.787 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.450 10.067 8.596 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.464 8.261 7.747 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.830 9.977 9.001 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.435 8.894 8.512 1.00 0.00 N ATOM 0 H HIS A 45 -1.859 6.545 8.270 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.220 9.100 8.937 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.960 7.918 6.400 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.404 9.597 6.632 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.109 10.806 8.840 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.611 7.342 7.200 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.311 10.697 9.646 1.00 0.00 H new ATOM 729 N ASN A 46 -4.748 6.696 7.451 1.00 0.00 N ATOM 730 CA ASN A 46 -6.046 6.210 6.873 1.00 0.00 C ATOM 731 C ASN A 46 -6.100 6.523 5.368 1.00 0.00 C ATOM 732 O ASN A 46 -7.155 6.756 4.795 1.00 0.00 O ATOM 733 CB ASN A 46 -7.200 6.882 7.617 1.00 0.00 C ATOM 734 CG ASN A 46 -8.496 6.066 7.517 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.655 5.068 8.193 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.445 6.438 6.701 1.00 0.00 N ATOM 0 H ASN A 46 -4.117 5.936 7.707 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.129 5.130 6.992 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.931 7.009 8.666 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.365 7.878 7.207 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.305 5.894 6.637 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.326 7.273 6.127 1.00 0.00 H new ATOM 743 N TYR A 47 -4.950 6.526 4.739 1.00 0.00 N ATOM 744 CA TYR A 47 -4.832 6.812 3.279 1.00 0.00 C ATOM 745 C TYR A 47 -5.309 5.613 2.444 1.00 0.00 C ATOM 746 O TYR A 47 -5.020 4.468 2.749 1.00 0.00 O ATOM 747 CB TYR A 47 -3.374 7.146 2.950 1.00 0.00 C ATOM 748 CG TYR A 47 -3.211 7.337 1.460 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.535 8.554 0.855 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.732 6.273 0.691 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.379 8.702 -0.528 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.574 6.421 -0.690 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.898 7.635 -1.298 1.00 0.00 C ATOM 754 OH TYR A 47 -2.741 7.777 -2.659 1.00 0.00 O ATOM 0 H TYR A 47 -4.059 6.335 5.197 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.467 7.662 3.031 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.072 8.052 3.476 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.722 6.344 3.296 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.904 9.376 1.451 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.483 5.335 1.165 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.630 9.640 -1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.203 5.599 -1.284 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.397 6.941 -3.038 1.00 0.00 H new