USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 1 HIS N :NH3+ 135:sc= 0.0132 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 76:sc= 1.1 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 71:sc= 1.12 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.342 X(o=0.34,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 157:sc= 0.953 (180deg=0.617) USER MOD Single : A 33 GLN : amide:sc= -0.0112 K(o=-0.011,f=-1.6!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0121 X(o=-0.012,f=-0.012) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 17.756 -11.004 -20.957 1.00 0.00 N ATOM 2 CA HIS A 1 17.988 -9.541 -20.880 1.00 0.00 C ATOM 3 C HIS A 1 17.462 -8.978 -19.558 1.00 0.00 C ATOM 4 O HIS A 1 16.402 -9.397 -19.087 1.00 0.00 O ATOM 5 CB HIS A 1 17.361 -8.806 -22.078 1.00 0.00 C ATOM 6 CG HIS A 1 17.672 -7.328 -22.083 1.00 0.00 C ATOM 7 ND1 HIS A 1 18.940 -6.771 -21.884 1.00 0.00 N ATOM 8 CD2 HIS A 1 16.764 -6.318 -22.218 1.00 0.00 C ATOM 9 CE1 HIS A 1 18.766 -5.438 -21.907 1.00 0.00 C ATOM 10 NE2 HIS A 1 17.471 -5.139 -22.109 1.00 0.00 N ATOM 0 H1 HIS A 1 17.380 -11.247 -21.896 1.00 0.00 H new ATOM 0 H2 HIS A 1 18.653 -11.506 -20.803 1.00 0.00 H new ATOM 0 H3 HIS A 1 17.072 -11.286 -20.226 1.00 0.00 H new ATOM 0 HA HIS A 1 19.064 -9.374 -20.920 1.00 0.00 H new ATOM 0 HB2 HIS A 1 17.724 -9.253 -23.004 1.00 0.00 H new ATOM 0 HB3 HIS A 1 16.280 -8.946 -22.059 1.00 0.00 H new ATOM 0 HD2 HIS A 1 15.701 -6.422 -22.379 1.00 0.00 H new ATOM 0 HE1 HIS A 1 19.555 -4.711 -21.781 1.00 0.00 H new ATOM 0 HE2 HIS A 1 17.078 -4.200 -22.171 1.00 0.00 H new ATOM 20 N SER A 2 18.191 -8.023 -18.970 1.00 0.00 N ATOM 21 CA SER A 2 17.877 -7.381 -17.679 1.00 0.00 C ATOM 22 C SER A 2 18.261 -5.893 -17.680 1.00 0.00 C ATOM 23 O SER A 2 19.201 -5.481 -18.364 1.00 0.00 O ATOM 24 CB SER A 2 18.639 -8.073 -16.537 1.00 0.00 C ATOM 25 OG SER A 2 18.289 -9.445 -16.427 1.00 0.00 O ATOM 0 H SER A 2 19.046 -7.660 -19.391 1.00 0.00 H new ATOM 0 HA SER A 2 16.801 -7.474 -17.530 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.712 -7.984 -16.709 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.424 -7.566 -15.596 1.00 0.00 H new ATOM 0 HG SER A 2 18.793 -9.853 -15.693 1.00 0.00 H new ATOM 31 N ASP A 3 17.556 -5.089 -16.880 1.00 0.00 N ATOM 32 CA ASP A 3 17.818 -3.647 -16.699 1.00 0.00 C ATOM 33 C ASP A 3 17.365 -3.131 -15.318 1.00 0.00 C ATOM 34 O ASP A 3 18.118 -2.435 -14.633 1.00 0.00 O ATOM 35 CB ASP A 3 17.098 -2.867 -17.811 1.00 0.00 C ATOM 36 CG ASP A 3 17.407 -1.363 -17.747 1.00 0.00 C ATOM 37 OD1 ASP A 3 18.535 -0.958 -18.117 1.00 0.00 O ATOM 38 OD2 ASP A 3 16.517 -0.578 -17.340 1.00 0.00 O ATOM 0 H ASP A 3 16.768 -5.424 -16.325 1.00 0.00 H new ATOM 0 HA ASP A 3 18.896 -3.493 -16.756 1.00 0.00 H new ATOM 0 HB2 ASP A 3 17.399 -3.259 -18.783 1.00 0.00 H new ATOM 0 HB3 ASP A 3 16.022 -3.021 -17.725 1.00 0.00 H new ATOM 43 N GLY A 4 16.161 -3.520 -14.882 1.00 0.00 N ATOM 44 CA GLY A 4 15.599 -3.200 -13.572 1.00 0.00 C ATOM 45 C GLY A 4 14.228 -3.824 -13.353 1.00 0.00 C ATOM 46 O GLY A 4 13.328 -3.191 -12.807 1.00 0.00 O ATOM 0 H GLY A 4 15.533 -4.085 -15.454 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.280 -3.547 -12.795 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.522 -2.118 -13.469 1.00 0.00 H new ATOM 50 N ILE A 5 14.065 -5.083 -13.765 1.00 0.00 N ATOM 51 CA ILE A 5 12.908 -5.920 -13.450 1.00 0.00 C ATOM 52 C ILE A 5 12.711 -6.030 -11.932 1.00 0.00 C ATOM 53 O ILE A 5 11.594 -6.002 -11.408 1.00 0.00 O ATOM 54 CB ILE A 5 13.128 -7.287 -14.116 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.959 -7.177 -15.643 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.261 -8.383 -13.494 1.00 0.00 C ATOM 57 CD1 ILE A 5 11.516 -7.060 -16.148 1.00 0.00 C ATOM 0 H ILE A 5 14.755 -5.561 -14.344 1.00 0.00 H new ATOM 0 HA ILE A 5 11.990 -5.477 -13.837 1.00 0.00 H new ATOM 0 HB ILE A 5 14.157 -7.594 -13.926 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.517 -6.307 -15.990 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.415 -8.053 -16.104 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.453 -9.330 -13.999 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.502 -8.481 -12.436 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.209 -8.120 -13.603 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.516 -6.989 -17.236 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.951 -7.940 -15.842 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.054 -6.168 -15.726 1.00 0.00 H new ATOM 69 N PHE A 6 13.836 -6.084 -11.227 1.00 0.00 N ATOM 70 CA PHE A 6 13.955 -6.052 -9.782 1.00 0.00 C ATOM 71 C PHE A 6 13.512 -4.700 -9.206 1.00 0.00 C ATOM 72 O PHE A 6 12.990 -4.647 -8.094 1.00 0.00 O ATOM 73 CB PHE A 6 15.434 -6.308 -9.466 1.00 0.00 C ATOM 74 CG PHE A 6 16.042 -7.521 -10.152 1.00 0.00 C ATOM 75 CD1 PHE A 6 15.618 -8.819 -9.806 1.00 0.00 C ATOM 76 CD2 PHE A 6 17.016 -7.352 -11.158 1.00 0.00 C ATOM 77 CE1 PHE A 6 16.162 -9.938 -10.461 1.00 0.00 C ATOM 78 CE2 PHE A 6 17.559 -8.473 -11.813 1.00 0.00 C ATOM 79 CZ PHE A 6 17.131 -9.766 -11.465 1.00 0.00 C ATOM 0 H PHE A 6 14.745 -6.156 -11.684 1.00 0.00 H new ATOM 0 HA PHE A 6 13.309 -6.805 -9.330 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.007 -5.425 -9.749 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.543 -6.427 -8.388 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.873 -8.955 -9.036 1.00 0.00 H new ATOM 0 HD2 PHE A 6 17.346 -6.359 -11.426 1.00 0.00 H new ATOM 0 HE1 PHE A 6 15.835 -10.932 -10.192 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.305 -8.340 -12.583 1.00 0.00 H new ATOM 0 HZ PHE A 6 17.546 -10.627 -11.968 1.00 0.00 H new ATOM 89 N THR A 7 13.674 -3.618 -9.975 1.00 0.00 N ATOM 90 CA THR A 7 13.317 -2.237 -9.567 1.00 0.00 C ATOM 91 C THR A 7 11.847 -1.922 -9.802 1.00 0.00 C ATOM 92 O THR A 7 11.207 -1.190 -9.045 1.00 0.00 O ATOM 93 CB THR A 7 14.202 -1.193 -10.277 1.00 0.00 C ATOM 94 OG1 THR A 7 15.557 -1.599 -10.266 1.00 0.00 O ATOM 95 CG2 THR A 7 14.154 0.178 -9.602 1.00 0.00 C ATOM 0 H THR A 7 14.063 -3.668 -10.917 1.00 0.00 H new ATOM 0 HA THR A 7 13.500 -2.181 -8.494 1.00 0.00 H new ATOM 0 HB THR A 7 13.809 -1.118 -11.291 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.104 -0.926 -10.722 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.795 0.873 -10.144 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.130 0.550 -9.607 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.503 0.089 -8.573 1.00 0.00 H new ATOM 103 N ASP A 8 11.273 -2.554 -10.811 1.00 0.00 N ATOM 104 CA ASP A 8 9.838 -2.548 -11.063 1.00 0.00 C ATOM 105 C ASP A 8 9.071 -3.410 -10.062 1.00 0.00 C ATOM 106 O ASP A 8 8.031 -3.000 -9.550 1.00 0.00 O ATOM 107 CB ASP A 8 9.617 -3.015 -12.499 1.00 0.00 C ATOM 108 CG ASP A 8 8.155 -2.922 -12.953 1.00 0.00 C ATOM 109 OD1 ASP A 8 7.570 -1.812 -12.914 1.00 0.00 O ATOM 110 OD2 ASP A 8 7.581 -3.955 -13.367 1.00 0.00 O ATOM 0 H ASP A 8 11.801 -3.098 -11.494 1.00 0.00 H new ATOM 0 HA ASP A 8 9.448 -1.539 -10.933 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.236 -2.416 -13.167 1.00 0.00 H new ATOM 0 HB3 ASP A 8 9.954 -4.047 -12.593 1.00 0.00 H new ATOM 115 N SER A 9 9.645 -4.550 -9.693 1.00 0.00 N ATOM 116 CA SER A 9 9.149 -5.387 -8.593 1.00 0.00 C ATOM 117 C SER A 9 9.312 -4.705 -7.228 1.00 0.00 C ATOM 118 O SER A 9 8.476 -4.887 -6.345 1.00 0.00 O ATOM 119 CB SER A 9 9.874 -6.740 -8.576 1.00 0.00 C ATOM 120 OG SER A 9 9.771 -7.400 -9.829 1.00 0.00 O ATOM 0 H SER A 9 10.475 -4.927 -10.150 1.00 0.00 H new ATOM 0 HA SER A 9 8.084 -5.542 -8.769 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.925 -6.588 -8.329 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.451 -7.371 -7.795 1.00 0.00 H new ATOM 0 HG SER A 9 10.380 -6.980 -10.471 1.00 0.00 H new ATOM 126 N TYR A 10 10.334 -3.859 -7.066 1.00 0.00 N ATOM 127 CA TYR A 10 10.473 -2.988 -5.890 1.00 0.00 C ATOM 128 C TYR A 10 9.386 -1.904 -5.871 1.00 0.00 C ATOM 129 O TYR A 10 8.823 -1.588 -4.820 1.00 0.00 O ATOM 130 CB TYR A 10 11.869 -2.353 -5.865 1.00 0.00 C ATOM 131 CG TYR A 10 12.277 -1.786 -4.518 1.00 0.00 C ATOM 132 CD1 TYR A 10 12.571 -2.662 -3.455 1.00 0.00 C ATOM 133 CD2 TYR A 10 12.396 -0.393 -4.336 1.00 0.00 C ATOM 134 CE1 TYR A 10 12.979 -2.151 -2.209 1.00 0.00 C ATOM 135 CE2 TYR A 10 12.816 0.121 -3.092 1.00 0.00 C ATOM 136 CZ TYR A 10 13.107 -0.758 -2.024 1.00 0.00 C ATOM 137 OH TYR A 10 13.519 -0.270 -0.824 1.00 0.00 O ATOM 0 H TYR A 10 11.089 -3.757 -7.745 1.00 0.00 H new ATOM 0 HA TYR A 10 10.348 -3.599 -4.996 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.601 -3.102 -6.167 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.905 -1.555 -6.607 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.483 -3.729 -3.597 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.166 0.280 -5.149 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.194 -2.826 -1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.915 1.188 -2.955 1.00 0.00 H new ATOM 0 HH TYR A 10 13.555 0.709 -0.864 1.00 0.00 H new ATOM 147 N SER A 11 9.032 -1.379 -7.048 1.00 0.00 N ATOM 148 CA SER A 11 7.942 -0.423 -7.221 1.00 0.00 C ATOM 149 C SER A 11 6.555 -1.044 -6.973 1.00 0.00 C ATOM 150 O SER A 11 5.658 -0.350 -6.493 1.00 0.00 O ATOM 151 CB SER A 11 8.030 0.185 -8.623 1.00 0.00 C ATOM 152 OG SER A 11 9.282 0.825 -8.832 1.00 0.00 O ATOM 0 H SER A 11 9.505 -1.613 -7.921 1.00 0.00 H new ATOM 0 HA SER A 11 8.056 0.358 -6.469 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.890 -0.596 -9.370 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.224 0.906 -8.760 1.00 0.00 H new ATOM 0 HG SER A 11 9.986 0.148 -8.910 1.00 0.00 H new ATOM 158 N ARG A 12 6.370 -2.354 -7.215 1.00 0.00 N ATOM 159 CA ARG A 12 5.160 -3.112 -6.834 1.00 0.00 C ATOM 160 C ARG A 12 4.921 -3.175 -5.329 1.00 0.00 C ATOM 161 O ARG A 12 3.764 -3.110 -4.908 1.00 0.00 O ATOM 162 CB ARG A 12 5.192 -4.531 -7.433 1.00 0.00 C ATOM 163 CG ARG A 12 5.035 -4.632 -8.953 1.00 0.00 C ATOM 164 CD ARG A 12 3.777 -3.934 -9.476 1.00 0.00 C ATOM 165 NE ARG A 12 3.699 -3.975 -10.949 1.00 0.00 N ATOM 166 CZ ARG A 12 4.454 -3.284 -11.789 1.00 0.00 C ATOM 167 NH1 ARG A 12 5.341 -2.425 -11.377 1.00 0.00 N ATOM 168 NH2 ARG A 12 4.342 -3.449 -13.073 1.00 0.00 N ATOM 0 H ARG A 12 7.068 -2.927 -7.689 1.00 0.00 H new ATOM 0 HA ARG A 12 4.319 -2.559 -7.253 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.137 -4.998 -7.155 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.399 -5.116 -6.968 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.911 -4.195 -9.432 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.006 -5.683 -9.240 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.894 -4.411 -9.052 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.771 -2.897 -9.141 1.00 0.00 H new ATOM 0 HE ARG A 12 2.998 -4.593 -11.358 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.472 -2.267 -10.378 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.905 -1.910 -12.053 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.667 -4.117 -13.444 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.930 -2.910 -13.710 1.00 0.00 H new ATOM 182 N TYR A 13 5.973 -3.236 -4.515 1.00 0.00 N ATOM 183 CA TYR A 13 5.852 -3.239 -3.057 1.00 0.00 C ATOM 184 C TYR A 13 5.273 -1.925 -2.511 1.00 0.00 C ATOM 185 O TYR A 13 4.436 -1.943 -1.606 1.00 0.00 O ATOM 186 CB TYR A 13 7.217 -3.534 -2.420 1.00 0.00 C ATOM 187 CG TYR A 13 7.940 -4.801 -2.861 1.00 0.00 C ATOM 188 CD1 TYR A 13 7.232 -5.969 -3.216 1.00 0.00 C ATOM 189 CD2 TYR A 13 9.349 -4.809 -2.880 1.00 0.00 C ATOM 190 CE1 TYR A 13 7.930 -7.123 -3.626 1.00 0.00 C ATOM 191 CE2 TYR A 13 10.051 -5.961 -3.289 1.00 0.00 C ATOM 192 CZ TYR A 13 9.340 -7.118 -3.672 1.00 0.00 C ATOM 193 OH TYR A 13 10.008 -8.234 -4.073 1.00 0.00 O ATOM 0 H TYR A 13 6.936 -3.285 -4.848 1.00 0.00 H new ATOM 0 HA TYR A 13 5.148 -4.026 -2.789 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.872 -2.686 -2.620 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.080 -3.583 -1.340 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.153 -5.979 -3.173 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.895 -3.927 -2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.385 -8.012 -3.905 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.131 -5.958 -3.309 1.00 0.00 H new ATOM 0 HH TYR A 13 10.973 -8.064 -4.049 1.00 0.00 H new ATOM 203 N ARG A 14 5.639 -0.782 -3.107 1.00 0.00 N ATOM 204 CA ARG A 14 5.109 0.552 -2.764 1.00 0.00 C ATOM 205 C ARG A 14 3.594 0.684 -2.970 1.00 0.00 C ATOM 206 O ARG A 14 2.946 1.458 -2.262 1.00 0.00 O ATOM 207 CB ARG A 14 5.855 1.623 -3.562 1.00 0.00 C ATOM 208 CG ARG A 14 7.340 1.672 -3.171 1.00 0.00 C ATOM 209 CD ARG A 14 8.011 2.759 -3.997 1.00 0.00 C ATOM 210 NE ARG A 14 9.428 2.937 -3.628 1.00 0.00 N ATOM 211 CZ ARG A 14 10.358 3.555 -4.337 1.00 0.00 C ATOM 212 NH1 ARG A 14 10.121 4.052 -5.518 1.00 0.00 N ATOM 213 NH2 ARG A 14 11.561 3.697 -3.859 1.00 0.00 N ATOM 0 H ARG A 14 6.328 -0.755 -3.859 1.00 0.00 H new ATOM 0 HA ARG A 14 5.278 0.694 -1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.763 1.416 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.397 2.596 -3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.447 1.882 -2.107 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.814 0.708 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.941 2.506 -5.055 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.479 3.700 -3.858 1.00 0.00 H new ATOM 0 HE ARG A 14 9.721 2.543 -2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.190 3.972 -5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.866 4.521 -6.033 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.789 3.331 -2.935 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.275 4.174 -4.409 1.00 0.00 H new ATOM 227 N LYS A 15 3.010 -0.095 -3.890 1.00 0.00 N ATOM 228 CA LYS A 15 1.556 -0.135 -4.131 1.00 0.00 C ATOM 229 C LYS A 15 0.825 -0.898 -3.027 1.00 0.00 C ATOM 230 O LYS A 15 -0.261 -0.492 -2.618 1.00 0.00 O ATOM 231 CB LYS A 15 1.244 -0.758 -5.506 1.00 0.00 C ATOM 232 CG LYS A 15 1.906 -0.054 -6.706 1.00 0.00 C ATOM 233 CD LYS A 15 1.625 1.454 -6.824 1.00 0.00 C ATOM 234 CE LYS A 15 0.125 1.760 -6.930 1.00 0.00 C ATOM 235 NZ LYS A 15 -0.124 3.212 -7.115 1.00 0.00 N ATOM 0 H LYS A 15 3.537 -0.723 -4.496 1.00 0.00 H new ATOM 0 HA LYS A 15 1.197 0.894 -4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.561 -1.801 -5.496 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.164 -0.755 -5.653 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.984 -0.202 -6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.571 -0.541 -7.622 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.038 1.967 -5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.137 1.849 -7.701 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.302 1.207 -7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.382 1.415 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.148 3.383 -7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.262 3.736 -6.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.339 3.535 -7.988 1.00 0.00 H new ATOM 249 N GLN A 16 1.445 -1.950 -2.490 1.00 0.00 N ATOM 250 CA GLN A 16 0.914 -2.697 -1.346 1.00 0.00 C ATOM 251 C GLN A 16 0.846 -1.814 -0.091 1.00 0.00 C ATOM 252 O GLN A 16 -0.152 -1.829 0.627 1.00 0.00 O ATOM 253 CB GLN A 16 1.769 -3.945 -1.066 1.00 0.00 C ATOM 254 CG GLN A 16 2.200 -4.759 -2.284 1.00 0.00 C ATOM 255 CD GLN A 16 1.050 -5.079 -3.209 1.00 0.00 C ATOM 256 OE1 GLN A 16 0.051 -5.689 -2.846 1.00 0.00 O ATOM 257 NE2 GLN A 16 1.140 -4.661 -4.443 1.00 0.00 N ATOM 0 H GLN A 16 2.334 -2.310 -2.837 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.098 -3.013 -1.599 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.665 -3.632 -0.529 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.210 -4.600 -0.398 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.961 -4.206 -2.835 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.661 -5.688 -1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.969 -4.153 -4.750 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.381 -4.843 -5.100 1.00 0.00 H new ATOM 266 N MET A 17 1.872 -0.987 0.143 1.00 0.00 N ATOM 267 CA MET A 17 1.930 -0.034 1.256 1.00 0.00 C ATOM 268 C MET A 17 0.812 1.011 1.185 1.00 0.00 C ATOM 269 O MET A 17 0.133 1.273 2.178 1.00 0.00 O ATOM 270 CB MET A 17 3.298 0.663 1.247 1.00 0.00 C ATOM 271 CG MET A 17 4.442 -0.319 1.492 1.00 0.00 C ATOM 272 SD MET A 17 6.090 0.437 1.474 1.00 0.00 S ATOM 273 CE MET A 17 7.098 -1.063 1.620 1.00 0.00 C ATOM 0 H MET A 17 2.702 -0.962 -0.449 1.00 0.00 H new ATOM 0 HA MET A 17 1.791 -0.590 2.183 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.446 1.160 0.288 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.315 1.438 2.013 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.288 -0.805 2.456 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.405 -1.099 0.732 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.154 -0.793 1.626 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.851 -1.579 2.548 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.896 -1.721 0.774 1.00 0.00 H new ATOM 283 N ALA A 18 0.583 1.558 -0.010 1.00 0.00 N ATOM 284 CA ALA A 18 -0.504 2.501 -0.292 1.00 0.00 C ATOM 285 C ALA A 18 -1.897 1.906 0.000 1.00 0.00 C ATOM 286 O ALA A 18 -2.790 2.607 0.482 1.00 0.00 O ATOM 287 CB ALA A 18 -0.383 2.970 -1.748 1.00 0.00 C ATOM 0 H ALA A 18 1.159 1.355 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.406 3.355 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.186 3.672 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.579 3.461 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.457 2.111 -2.414 1.00 0.00 H new ATOM 293 N VAL A 19 -2.068 0.601 -0.232 1.00 0.00 N ATOM 294 CA VAL A 19 -3.272 -0.154 0.145 1.00 0.00 C ATOM 295 C VAL A 19 -3.388 -0.312 1.666 1.00 0.00 C ATOM 296 O VAL A 19 -4.459 -0.033 2.206 1.00 0.00 O ATOM 297 CB VAL A 19 -3.316 -1.507 -0.596 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.394 -2.454 -0.067 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.583 -1.266 -2.087 1.00 0.00 C ATOM 0 H VAL A 19 -1.363 0.028 -0.695 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.147 0.417 -0.167 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.348 -1.979 -0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.369 -3.386 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.209 -2.664 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.373 -1.988 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.614 -2.222 -2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.538 -0.755 -2.208 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.787 -0.650 -2.504 1.00 0.00 H new ATOM 309 N LYS A 20 -2.313 -0.662 2.395 1.00 0.00 N ATOM 310 CA LYS A 20 -2.357 -0.816 3.876 1.00 0.00 C ATOM 311 C LYS A 20 -2.815 0.469 4.553 1.00 0.00 C ATOM 312 O LYS A 20 -3.608 0.463 5.495 1.00 0.00 O ATOM 313 CB LYS A 20 -0.997 -1.208 4.486 1.00 0.00 C ATOM 314 CG LYS A 20 -0.246 -2.385 3.864 1.00 0.00 C ATOM 315 CD LYS A 20 -1.109 -3.502 3.301 1.00 0.00 C ATOM 316 CE LYS A 20 -1.719 -4.268 4.467 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.531 -5.427 4.012 1.00 0.00 N ATOM 0 H LYS A 20 -1.396 -0.846 1.988 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.068 -1.622 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.346 -0.335 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.156 -1.433 5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.388 -2.004 3.064 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.415 -2.809 4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.893 -3.092 2.664 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.510 -4.169 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.924 -4.619 5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.345 -3.596 5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.927 -5.919 4.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.306 -5.091 3.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.929 -6.083 3.474 1.00 0.00 H new ATOM 331 N LYS A 21 -2.318 1.576 4.009 1.00 0.00 N ATOM 332 CA LYS A 21 -2.646 2.952 4.419 1.00 0.00 C ATOM 333 C LYS A 21 -4.116 3.319 4.176 1.00 0.00 C ATOM 334 O LYS A 21 -4.691 4.057 4.976 1.00 0.00 O ATOM 335 CB LYS A 21 -1.694 3.926 3.711 1.00 0.00 C ATOM 336 CG LYS A 21 -0.263 3.802 4.265 1.00 0.00 C ATOM 337 CD LYS A 21 0.745 4.447 3.308 1.00 0.00 C ATOM 338 CE LYS A 21 2.195 4.285 3.785 1.00 0.00 C ATOM 339 NZ LYS A 21 2.482 5.082 5.007 1.00 0.00 N ATOM 0 H LYS A 21 -1.649 1.546 3.240 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.508 3.025 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.692 3.723 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.051 4.948 3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.203 4.282 5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.013 2.751 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.639 4.001 2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.516 5.508 3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.393 3.232 3.986 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.873 4.590 2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.473 4.940 5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.320 6.090 4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.855 4.774 5.777 1.00 0.00 H new ATOM 353 N TYR A 22 -4.754 2.770 3.139 1.00 0.00 N ATOM 354 CA TYR A 22 -6.202 2.893 2.936 1.00 0.00 C ATOM 355 C TYR A 22 -7.009 2.018 3.908 1.00 0.00 C ATOM 356 O TYR A 22 -7.962 2.524 4.495 1.00 0.00 O ATOM 357 CB TYR A 22 -6.576 2.603 1.479 1.00 0.00 C ATOM 358 CG TYR A 22 -8.075 2.537 1.243 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.834 3.723 1.204 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.717 1.286 1.126 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.233 3.663 1.051 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.115 1.222 0.974 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.878 2.410 0.940 1.00 0.00 C ATOM 364 OH TYR A 22 -12.229 2.342 0.799 1.00 0.00 O ATOM 0 H TYR A 22 -4.282 2.227 2.416 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.469 3.926 3.157 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.149 3.377 0.841 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.126 1.657 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.342 4.681 1.292 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.135 0.377 1.153 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.813 4.574 1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.605 0.264 0.883 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.505 1.404 0.736 1.00 0.00 H new ATOM 374 N LEU A 23 -6.623 0.759 4.171 1.00 0.00 N ATOM 375 CA LEU A 23 -7.245 -0.037 5.241 1.00 0.00 C ATOM 376 C LEU A 23 -7.197 0.678 6.603 1.00 0.00 C ATOM 377 O LEU A 23 -8.202 0.743 7.313 1.00 0.00 O ATOM 378 CB LEU A 23 -6.639 -1.455 5.326 1.00 0.00 C ATOM 379 CG LEU A 23 -7.102 -2.487 4.276 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.600 -2.422 3.977 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.379 -2.340 2.944 1.00 0.00 C ATOM 0 H LEU A 23 -5.887 0.272 3.660 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.297 -0.146 4.976 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.555 -1.363 5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.860 -1.857 6.315 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.859 -3.444 4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.855 -3.175 3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.162 -2.612 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.852 -1.433 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.746 -3.092 2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.564 -1.346 2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.308 -2.477 3.094 1.00 0.00 H new ATOM 393 N ALA A 24 -6.063 1.295 6.929 1.00 0.00 N ATOM 394 CA ALA A 24 -5.914 2.129 8.123 1.00 0.00 C ATOM 395 C ALA A 24 -6.824 3.375 8.118 1.00 0.00 C ATOM 396 O ALA A 24 -7.336 3.772 9.167 1.00 0.00 O ATOM 397 CB ALA A 24 -4.439 2.511 8.270 1.00 0.00 C ATOM 0 H ALA A 24 -5.214 1.230 6.368 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.239 1.547 8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.311 3.133 9.156 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.838 1.608 8.371 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.117 3.065 7.388 1.00 0.00 H new ATOM 403 N ALA A 25 -7.076 3.969 6.948 1.00 0.00 N ATOM 404 CA ALA A 25 -8.018 5.077 6.788 1.00 0.00 C ATOM 405 C ALA A 25 -9.483 4.687 7.079 1.00 0.00 C ATOM 406 O ALA A 25 -10.223 5.499 7.643 1.00 0.00 O ATOM 407 CB ALA A 25 -7.863 5.670 5.379 1.00 0.00 C ATOM 0 H ALA A 25 -6.626 3.690 6.076 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.771 5.831 7.536 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.562 6.496 5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.844 6.034 5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.073 4.901 4.636 1.00 0.00 H new ATOM 413 N VAL A 26 -9.906 3.454 6.760 1.00 0.00 N ATOM 414 CA VAL A 26 -11.277 2.977 7.072 1.00 0.00 C ATOM 415 C VAL A 26 -11.427 2.666 8.556 1.00 0.00 C ATOM 416 O VAL A 26 -12.451 2.990 9.159 1.00 0.00 O ATOM 417 CB VAL A 26 -11.788 1.798 6.202 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.033 1.675 4.882 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.761 0.395 6.835 1.00 0.00 C ATOM 0 H VAL A 26 -9.324 2.764 6.286 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.923 3.814 6.807 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.831 2.086 6.070 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.430 0.835 4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.154 2.593 4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.974 1.509 5.082 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.144 -0.334 6.121 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.737 0.136 7.103 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.383 0.388 7.730 1.00 0.00 H new ATOM 429 N LEU A 27 -10.382 2.099 9.163 1.00 0.00 N ATOM 430 CA LEU A 27 -10.266 1.923 10.616 1.00 0.00 C ATOM 431 C LEU A 27 -10.332 3.270 11.358 1.00 0.00 C ATOM 432 O LEU A 27 -10.954 3.368 12.415 1.00 0.00 O ATOM 433 CB LEU A 27 -8.953 1.178 10.901 1.00 0.00 C ATOM 434 CG LEU A 27 -9.059 -0.359 10.965 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.919 -1.012 9.881 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.650 -0.932 10.836 1.00 0.00 C ATOM 0 H LEU A 27 -9.576 1.742 8.650 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.108 1.337 10.986 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.231 1.443 10.128 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.551 1.536 11.849 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.548 -0.580 11.914 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.923 -2.093 10.022 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.939 -0.633 9.948 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.508 -0.776 8.899 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.695 -2.020 10.878 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.217 -0.623 9.884 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.031 -0.562 11.653 1.00 0.00 H new ATOM 448 N GLY A 28 -9.784 4.331 10.765 1.00 0.00 N ATOM 449 CA GLY A 28 -9.924 5.714 11.233 1.00 0.00 C ATOM 450 C GLY A 28 -11.360 6.227 11.337 1.00 0.00 C ATOM 451 O GLY A 28 -11.621 7.085 12.182 1.00 0.00 O ATOM 0 H GLY A 28 -9.214 4.252 9.923 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.454 5.798 12.213 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.371 6.366 10.557 1.00 0.00 H new ATOM 455 N LYS A 29 -12.313 5.699 10.554 1.00 0.00 N ATOM 456 CA LYS A 29 -13.748 6.015 10.713 1.00 0.00 C ATOM 457 C LYS A 29 -14.336 5.384 11.981 1.00 0.00 C ATOM 458 O LYS A 29 -15.213 5.972 12.614 1.00 0.00 O ATOM 459 CB LYS A 29 -14.549 5.564 9.477 1.00 0.00 C ATOM 460 CG LYS A 29 -13.988 6.049 8.129 1.00 0.00 C ATOM 461 CD LYS A 29 -13.816 7.571 7.991 1.00 0.00 C ATOM 462 CE LYS A 29 -15.146 8.320 8.145 1.00 0.00 C ATOM 463 NZ LYS A 29 -14.981 9.778 7.913 1.00 0.00 N ATOM 0 H LYS A 29 -12.117 5.045 9.796 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.828 7.098 10.811 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.590 4.475 9.466 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.574 5.920 9.577 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.020 5.576 7.967 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.649 5.702 7.335 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.112 7.925 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.383 7.799 7.017 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.874 7.919 7.440 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.545 8.153 9.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.899 10.253 8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.305 10.165 8.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.624 9.938 6.950 1.00 0.00 H new ATOM 477 N ARG A 30 -13.827 4.216 12.392 1.00 0.00 N ATOM 478 CA ARG A 30 -14.264 3.504 13.608 1.00 0.00 C ATOM 479 C ARG A 30 -13.750 4.168 14.888 1.00 0.00 C ATOM 480 O ARG A 30 -14.447 4.155 15.900 1.00 0.00 O ATOM 481 CB ARG A 30 -13.874 2.013 13.562 1.00 0.00 C ATOM 482 CG ARG A 30 -14.711 1.170 12.585 1.00 0.00 C ATOM 483 CD ARG A 30 -14.441 1.446 11.102 1.00 0.00 C ATOM 484 NE ARG A 30 -15.219 0.550 10.226 1.00 0.00 N ATOM 485 CZ ARG A 30 -15.425 0.714 8.932 1.00 0.00 C ATOM 486 NH1 ARG A 30 -14.863 1.676 8.256 1.00 0.00 N ATOM 487 NH2 ARG A 30 -16.210 -0.096 8.283 1.00 0.00 N ATOM 0 H ARG A 30 -13.089 3.728 11.884 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.352 3.566 13.630 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.823 1.933 13.285 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.972 1.593 14.563 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.522 0.115 12.784 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.767 1.348 12.787 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -14.690 2.482 10.874 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.378 1.321 10.897 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.637 -0.273 10.660 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.240 2.333 8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.046 1.772 7.257 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.670 -0.863 8.774 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.365 0.036 7.284 1.00 0.00 H new ATOM 501 N TYR A 31 -12.593 4.832 14.841 1.00 0.00 N ATOM 502 CA TYR A 31 -12.115 5.680 15.930 1.00 0.00 C ATOM 503 C TYR A 31 -13.060 6.862 16.216 1.00 0.00 C ATOM 504 O TYR A 31 -13.191 7.276 17.369 1.00 0.00 O ATOM 505 CB TYR A 31 -10.696 6.151 15.593 1.00 0.00 C ATOM 506 CG TYR A 31 -9.604 5.186 16.018 1.00 0.00 C ATOM 507 CD1 TYR A 31 -9.204 5.134 17.369 1.00 0.00 C ATOM 508 CD2 TYR A 31 -8.984 4.344 15.074 1.00 0.00 C ATOM 509 CE1 TYR A 31 -8.188 4.248 17.776 1.00 0.00 C ATOM 510 CE2 TYR A 31 -7.969 3.454 15.476 1.00 0.00 C ATOM 511 CZ TYR A 31 -7.567 3.403 16.828 1.00 0.00 C ATOM 512 OH TYR A 31 -6.584 2.545 17.209 1.00 0.00 O ATOM 0 H TYR A 31 -11.960 4.795 14.042 1.00 0.00 H new ATOM 0 HA TYR A 31 -12.097 5.097 16.851 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -10.624 6.313 14.517 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -10.521 7.114 16.072 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.679 5.777 18.095 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.288 4.381 14.038 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.883 4.214 18.812 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.498 2.810 14.749 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.270 2.040 16.430 1.00 0.00 H new ATOM 522 N LYS A 32 -13.768 7.373 15.195 1.00 0.00 N ATOM 523 CA LYS A 32 -14.784 8.444 15.355 1.00 0.00 C ATOM 524 C LYS A 32 -16.026 7.961 16.078 1.00 0.00 C ATOM 525 O LYS A 32 -16.572 8.610 16.966 1.00 0.00 O ATOM 526 CB LYS A 32 -15.184 9.043 14.005 1.00 0.00 C ATOM 527 CG LYS A 32 -13.963 9.465 13.196 1.00 0.00 C ATOM 528 CD LYS A 32 -12.928 10.236 14.019 1.00 0.00 C ATOM 529 CE LYS A 32 -11.804 10.814 13.149 1.00 0.00 C ATOM 530 NZ LYS A 32 -10.814 9.776 12.763 1.00 0.00 N ATOM 0 H LYS A 32 -13.657 7.059 14.231 1.00 0.00 H new ATOM 0 HA LYS A 32 -14.313 9.215 15.965 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -15.762 8.313 13.439 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -15.831 9.906 14.166 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -13.492 8.578 12.772 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -14.286 10.085 12.360 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -13.423 11.046 14.554 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -12.498 9.574 14.771 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.232 11.259 12.251 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.299 11.613 13.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.316 10.075 11.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.127 9.648 13.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.305 8.877 12.584 1.00 0.00 H new ATOM 544 N GLN A 33 -16.434 6.769 15.688 1.00 0.00 N ATOM 545 CA GLN A 33 -17.615 6.068 16.215 1.00 0.00 C ATOM 546 C GLN A 33 -17.532 5.815 17.727 1.00 0.00 C ATOM 547 O GLN A 33 -18.488 6.074 18.459 1.00 0.00 O ATOM 548 CB GLN A 33 -17.847 4.769 15.471 1.00 0.00 C ATOM 549 CG GLN A 33 -18.416 5.081 14.083 1.00 0.00 C ATOM 550 CD GLN A 33 -19.932 5.301 14.034 1.00 0.00 C ATOM 551 OE1 GLN A 33 -20.561 5.836 14.941 1.00 0.00 O ATOM 552 NE2 GLN A 33 -20.590 4.896 12.968 1.00 0.00 N ATOM 0 H GLN A 33 -15.943 6.234 14.971 1.00 0.00 H new ATOM 0 HA GLN A 33 -18.467 6.728 16.051 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -16.912 4.216 15.379 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -18.538 4.135 16.027 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -17.923 5.973 13.698 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -18.162 4.261 13.411 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -20.090 4.448 12.200 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -21.600 5.030 12.910 1.00 0.00 H new ATOM 561 N ARG A 34 -16.355 5.396 18.215 1.00 0.00 N ATOM 562 CA ARG A 34 -16.033 5.264 19.650 1.00 0.00 C ATOM 563 C ARG A 34 -16.106 6.574 20.452 1.00 0.00 C ATOM 564 O ARG A 34 -16.143 6.529 21.682 1.00 0.00 O ATOM 565 CB ARG A 34 -14.649 4.610 19.794 1.00 0.00 C ATOM 566 CG ARG A 34 -14.587 3.171 19.248 1.00 0.00 C ATOM 567 CD ARG A 34 -15.428 2.151 20.033 1.00 0.00 C ATOM 568 NE ARG A 34 -14.987 2.013 21.435 1.00 0.00 N ATOM 569 CZ ARG A 34 -15.583 1.308 22.381 1.00 0.00 C ATOM 570 NH1 ARG A 34 -16.674 0.628 22.160 1.00 0.00 N ATOM 571 NH2 ARG A 34 -15.087 1.270 23.584 1.00 0.00 N ATOM 0 H ARG A 34 -15.578 5.132 17.609 1.00 0.00 H new ATOM 0 HA ARG A 34 -16.808 4.634 20.086 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -13.912 5.220 19.272 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -14.368 4.603 20.847 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -14.921 3.176 18.210 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -13.548 2.841 19.247 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -16.474 2.456 20.013 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -15.369 1.181 19.540 1.00 0.00 H new ATOM 0 HE ARG A 34 -14.138 2.511 21.700 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -17.096 0.629 21.231 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -17.105 0.096 22.916 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -14.234 1.786 23.801 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -15.551 0.724 24.310 1.00 0.00 H new ATOM 585 N VAL A 35 -16.185 7.720 19.772 1.00 0.00 N ATOM 586 CA VAL A 35 -16.400 9.055 20.374 1.00 0.00 C ATOM 587 C VAL A 35 -17.859 9.502 20.221 1.00 0.00 C ATOM 588 O VAL A 35 -18.439 10.024 21.174 1.00 0.00 O ATOM 589 CB VAL A 35 -15.423 10.103 19.803 1.00 0.00 C ATOM 590 CG1 VAL A 35 -15.606 11.484 20.447 1.00 0.00 C ATOM 591 CG2 VAL A 35 -13.963 9.686 20.029 1.00 0.00 C ATOM 0 H VAL A 35 -16.100 7.755 18.756 1.00 0.00 H new ATOM 0 HA VAL A 35 -16.190 8.971 21.440 1.00 0.00 H new ATOM 0 HB VAL A 35 -15.648 10.161 18.738 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -14.895 12.186 20.011 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -16.621 11.837 20.268 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -15.432 11.411 21.520 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.299 10.445 19.615 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.775 9.583 21.098 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -13.776 8.733 19.535 1.00 0.00 H new ATOM 601 N LYS A 36 -18.507 9.208 19.083 1.00 0.00 N ATOM 602 CA LYS A 36 -19.963 9.380 18.877 1.00 0.00 C ATOM 603 C LYS A 36 -20.812 8.608 19.897 1.00 0.00 C ATOM 604 O LYS A 36 -21.886 9.061 20.290 1.00 0.00 O ATOM 605 CB LYS A 36 -20.346 8.981 17.440 1.00 0.00 C ATOM 606 CG LYS A 36 -19.803 9.964 16.387 1.00 0.00 C ATOM 607 CD LYS A 36 -19.992 9.464 14.944 1.00 0.00 C ATOM 608 CE LYS A 36 -21.444 9.148 14.557 1.00 0.00 C ATOM 609 NZ LYS A 36 -22.307 10.360 14.555 1.00 0.00 N ATOM 0 H LYS A 36 -18.029 8.837 18.262 1.00 0.00 H new ATOM 0 HA LYS A 36 -20.182 10.436 19.033 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -19.964 7.982 17.230 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -21.432 8.930 17.358 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -20.305 10.925 16.502 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -18.742 10.135 16.570 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -19.604 10.218 14.259 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -19.390 8.566 14.804 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -21.462 8.691 13.568 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -21.852 8.416 15.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -23.277 10.095 14.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -22.313 10.783 15.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -21.935 11.050 13.871 1.00 0.00 H new ATOM 623 N ASN A 37 -20.279 7.489 20.383 1.00 0.00 N ATOM 624 CA ASN A 37 -20.808 6.665 21.479 1.00 0.00 C ATOM 625 C ASN A 37 -20.877 7.381 22.852 1.00 0.00 C ATOM 626 O ASN A 37 -21.536 6.894 23.774 1.00 0.00 O ATOM 627 CB ASN A 37 -19.941 5.393 21.543 1.00 0.00 C ATOM 628 CG ASN A 37 -20.477 4.338 22.500 1.00 0.00 C ATOM 629 OD1 ASN A 37 -21.637 3.948 22.454 1.00 0.00 O ATOM 630 ND2 ASN A 37 -19.650 3.825 23.384 1.00 0.00 N ATOM 0 H ASN A 37 -19.414 7.106 20.002 1.00 0.00 H new ATOM 0 HA ASN A 37 -21.851 6.431 21.263 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -19.868 4.962 20.544 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -18.931 5.667 21.846 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -19.975 3.105 24.029 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -18.683 4.147 23.425 1.00 0.00 H new ATOM 637 N LYS A 38 -20.214 8.537 22.991 1.00 0.00 N ATOM 638 CA LYS A 38 -20.059 9.325 24.233 1.00 0.00 C ATOM 639 C LYS A 38 -20.416 10.815 24.060 1.00 0.00 C ATOM 640 O LYS A 38 -20.260 11.609 24.988 1.00 0.00 O ATOM 641 CB LYS A 38 -18.614 9.158 24.751 1.00 0.00 C ATOM 642 CG LYS A 38 -18.208 7.722 25.133 1.00 0.00 C ATOM 643 CD LYS A 38 -18.995 7.176 26.334 1.00 0.00 C ATOM 644 CE LYS A 38 -18.484 5.781 26.710 1.00 0.00 C ATOM 645 NZ LYS A 38 -19.202 5.240 27.893 1.00 0.00 N ATOM 0 H LYS A 38 -19.744 8.976 22.200 1.00 0.00 H new ATOM 0 HA LYS A 38 -20.770 8.939 24.964 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -17.928 9.519 23.985 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -18.483 9.798 25.623 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -18.362 7.066 24.276 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -17.143 7.700 25.363 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -18.891 7.851 27.184 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -20.057 7.130 26.092 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.612 5.105 25.865 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -17.416 5.828 26.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -18.832 4.295 28.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -19.059 5.873 28.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -20.218 5.173 27.682 1.00 0.00 H new HETATM 659 N NH2 A 39 -20.910 11.229 22.901 1.00 0.00 N TER 662 NH2 A 39