USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 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 1 MET N :NH3+ 159:sc= 1.16 (180deg=-0.5) USER MOD Set 1.2: A 53 GLN : amide:sc= -2.5 X(o=-0.81,f=-0.72) USER MOD Set 1.3: A 57 TYR OH : rot -150:sc= 0.537 USER MOD Set 2.1: A 13 GLN : amide:sc= -1.37 K(o=-1.8,f=1.9) USER MOD Set 2.2: A 28 SER OG : rot 180:sc= -0.386 USER MOD Single : A 1 MET CE :methyl -137:sc= -1.93 (180deg=-4.42!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -3.63 K(o=-3.6,f=-2.6) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= -0.169 (180deg=-0.692) USER MOD Single : A 23 SER OG : rot 61:sc= 1.28 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 148:sc= -0.0685 (180deg=-0.526) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -98:sc= 1.64 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.893 USER MOD Single : A 55 ASN : amide:sc= -0.135 K(o=-0.13,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.415 8.011 0.731 1.00 0.00 N ATOM 2 CA MET A 1 -4.856 7.844 -0.636 1.00 0.00 C ATOM 3 C MET A 1 -5.558 6.715 -1.384 1.00 0.00 C ATOM 4 O MET A 1 -6.130 5.812 -0.774 1.00 0.00 O ATOM 5 CB MET A 1 -3.360 7.550 -0.519 1.00 0.00 C ATOM 6 CG MET A 1 -3.026 6.485 0.514 1.00 0.00 C ATOM 7 SD MET A 1 -2.445 7.185 2.071 1.00 0.00 S ATOM 8 CE MET A 1 -0.732 6.661 2.058 1.00 0.00 C ATOM 0 H1 MET A 1 -4.725 8.508 1.330 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.293 8.566 0.682 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.619 7.076 1.139 1.00 0.00 H new ATOM 0 HA MET A 1 -5.015 8.762 -1.202 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.984 7.231 -1.491 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.837 8.471 -0.261 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.911 5.876 0.702 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.261 5.821 0.111 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.454 6.303 3.049 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.603 5.858 1.332 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.096 7.503 1.785 1.00 0.00 H new ATOM 20 N TYR A 2 -5.509 6.773 -2.712 1.00 0.00 N ATOM 21 CA TYR A 2 -6.140 5.757 -3.545 1.00 0.00 C ATOM 22 C TYR A 2 -5.235 4.539 -3.696 1.00 0.00 C ATOM 23 O TYR A 2 -4.024 4.623 -3.496 1.00 0.00 O ATOM 24 CB TYR A 2 -6.473 6.334 -4.923 1.00 0.00 C ATOM 25 CG TYR A 2 -7.838 6.983 -4.996 1.00 0.00 C ATOM 26 CD1 TYR A 2 -8.309 7.771 -3.953 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.652 6.809 -6.107 1.00 0.00 C ATOM 28 CE1 TYR A 2 -9.555 8.366 -4.016 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.899 7.401 -6.178 1.00 0.00 C ATOM 30 CZ TYR A 2 -10.340 8.179 -5.130 1.00 0.00 C ATOM 31 OH TYR A 2 -11.580 8.769 -5.196 1.00 0.00 O ATOM 0 H TYR A 2 -5.039 7.513 -3.233 1.00 0.00 H new ATOM 0 HA TYR A 2 -7.063 5.443 -3.057 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.715 7.070 -5.192 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.419 5.536 -5.664 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.692 7.921 -3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.305 6.201 -6.929 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.910 8.973 -3.196 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -10.522 7.255 -7.048 1.00 0.00 H new ATOM 0 HH TYR A 2 -12.006 8.540 -6.048 1.00 0.00 H new ATOM 41 N LYS A 3 -5.833 3.405 -4.053 1.00 0.00 N ATOM 42 CA LYS A 3 -5.083 2.168 -4.231 1.00 0.00 C ATOM 43 C LYS A 3 -4.120 2.279 -5.409 1.00 0.00 C ATOM 44 O LYS A 3 -3.032 1.706 -5.391 1.00 0.00 O ATOM 45 CB LYS A 3 -6.041 0.997 -4.451 1.00 0.00 C ATOM 46 CG LYS A 3 -5.393 -0.366 -4.259 1.00 0.00 C ATOM 47 CD LYS A 3 -5.499 -1.220 -5.513 1.00 0.00 C ATOM 48 CE LYS A 3 -6.768 -2.058 -5.513 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.475 -1.995 -6.821 1.00 0.00 N ATOM 0 H LYS A 3 -6.835 3.319 -4.224 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.502 1.991 -3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.880 1.091 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.449 1.057 -5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.344 -0.236 -3.995 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.870 -0.882 -3.426 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.486 -0.578 -6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.630 -1.874 -5.583 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.519 -3.094 -5.285 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.434 -1.709 -4.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.334 -2.579 -6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.736 -1.010 -7.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.850 -2.352 -7.571 1.00 0.00 H new ATOM 63 N LYS A 4 -4.532 3.020 -6.433 1.00 0.00 N ATOM 64 CA LYS A 4 -3.711 3.210 -7.626 1.00 0.00 C ATOM 65 C LYS A 4 -2.303 3.673 -7.260 1.00 0.00 C ATOM 66 O LYS A 4 -1.314 3.161 -7.787 1.00 0.00 O ATOM 67 CB LYS A 4 -4.366 4.226 -8.564 1.00 0.00 C ATOM 68 CG LYS A 4 -3.582 4.467 -9.846 1.00 0.00 C ATOM 69 CD LYS A 4 -2.915 5.833 -9.846 1.00 0.00 C ATOM 70 CE LYS A 4 -3.939 6.955 -9.935 1.00 0.00 C ATOM 71 NZ LYS A 4 -3.396 8.149 -10.639 1.00 0.00 N ATOM 0 H LYS A 4 -5.432 3.500 -6.461 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.633 2.249 -8.135 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.367 3.879 -8.820 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.483 5.173 -8.036 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.825 3.692 -9.961 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.251 4.388 -10.703 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.324 5.950 -8.938 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.225 5.902 -10.687 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.825 6.597 -10.459 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.255 7.238 -8.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.125 8.890 -10.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.565 8.507 -10.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.118 7.885 -11.606 1.00 0.00 H new ATOM 85 N ASP A 5 -2.218 4.643 -6.355 1.00 0.00 N ATOM 86 CA ASP A 5 -0.930 5.172 -5.922 1.00 0.00 C ATOM 87 C ASP A 5 -0.084 4.077 -5.283 1.00 0.00 C ATOM 88 O ASP A 5 1.063 3.860 -5.672 1.00 0.00 O ATOM 89 CB ASP A 5 -1.132 6.321 -4.934 1.00 0.00 C ATOM 90 CG ASP A 5 0.082 7.225 -4.843 1.00 0.00 C ATOM 91 OD1 ASP A 5 1.215 6.699 -4.862 1.00 0.00 O ATOM 92 OD2 ASP A 5 -0.101 8.457 -4.753 1.00 0.00 O ATOM 0 H ASP A 5 -3.025 5.078 -5.908 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.404 5.548 -6.800 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.998 6.909 -5.237 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.353 5.914 -3.947 1.00 0.00 H new ATOM 97 N VAL A 6 -0.660 3.387 -4.303 1.00 0.00 N ATOM 98 CA VAL A 6 0.032 2.316 -3.613 1.00 0.00 C ATOM 99 C VAL A 6 0.507 1.251 -4.596 1.00 0.00 C ATOM 100 O VAL A 6 1.669 0.847 -4.578 1.00 0.00 O ATOM 101 CB VAL A 6 -0.877 1.659 -2.559 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.042 0.890 -1.562 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.733 2.697 -1.847 1.00 0.00 C ATOM 0 H VAL A 6 -1.610 3.556 -3.971 1.00 0.00 H new ATOM 0 HA VAL A 6 0.896 2.757 -3.116 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.547 0.967 -3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.694 0.429 -0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.522 0.115 -2.081 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.649 1.571 -1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.365 2.203 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.088 3.420 -1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.360 3.212 -2.574 1.00 0.00 H new ATOM 113 N ILE A 7 -0.401 0.806 -5.458 1.00 0.00 N ATOM 114 CA ILE A 7 -0.078 -0.207 -6.455 1.00 0.00 C ATOM 115 C ILE A 7 1.043 0.267 -7.375 1.00 0.00 C ATOM 116 O ILE A 7 1.835 -0.534 -7.870 1.00 0.00 O ATOM 117 CB ILE A 7 -1.318 -0.566 -7.303 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.397 -1.206 -6.427 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.938 -1.497 -8.446 1.00 0.00 C ATOM 120 CD1 ILE A 7 -1.916 -2.419 -5.662 1.00 0.00 C ATOM 0 H ILE A 7 -1.367 1.132 -5.486 1.00 0.00 H new ATOM 0 HA ILE A 7 0.255 -1.095 -5.918 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.718 0.353 -7.730 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.766 -0.464 -5.719 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.240 -1.494 -7.055 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.826 -1.737 -9.030 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.204 -1.007 -9.086 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.511 -2.415 -8.041 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.734 -2.819 -5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.574 -3.180 -6.364 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.093 -2.133 -5.007 1.00 0.00 H new ATOM 132 N ASP A 8 1.106 1.575 -7.595 1.00 0.00 N ATOM 133 CA ASP A 8 2.131 2.159 -8.451 1.00 0.00 C ATOM 134 C ASP A 8 3.464 2.232 -7.716 1.00 0.00 C ATOM 135 O ASP A 8 4.527 2.242 -8.337 1.00 0.00 O ATOM 136 CB ASP A 8 1.705 3.556 -8.909 1.00 0.00 C ATOM 137 CG ASP A 8 1.715 3.697 -10.418 1.00 0.00 C ATOM 138 OD1 ASP A 8 1.512 2.677 -11.110 1.00 0.00 O ATOM 139 OD2 ASP A 8 1.922 4.826 -10.908 1.00 0.00 O ATOM 0 H ASP A 8 0.458 2.252 -7.192 1.00 0.00 H new ATOM 0 HA ASP A 8 2.253 1.522 -9.327 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.704 3.769 -8.533 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.374 4.298 -8.473 1.00 0.00 H new ATOM 144 N HIS A 9 3.398 2.277 -6.389 1.00 0.00 N ATOM 145 CA HIS A 9 4.597 2.346 -5.569 1.00 0.00 C ATOM 146 C HIS A 9 5.166 0.949 -5.332 1.00 0.00 C ATOM 147 O HIS A 9 6.378 0.776 -5.199 1.00 0.00 O ATOM 148 CB HIS A 9 4.285 3.024 -4.232 1.00 0.00 C ATOM 149 CG HIS A 9 5.429 3.006 -3.262 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.221 4.106 -3.010 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.908 2.010 -2.479 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.140 3.788 -2.114 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.971 2.523 -1.777 1.00 0.00 N ATOM 0 H HIS A 9 2.525 2.267 -5.861 1.00 0.00 H new ATOM 0 HA HIS A 9 5.344 2.938 -6.098 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.995 4.058 -4.419 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.427 2.530 -3.776 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.526 1.002 -2.418 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.899 4.450 -1.724 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.539 2.009 -1.103 1.00 0.00 H new ATOM 162 N PHE A 10 4.281 -0.039 -5.279 1.00 0.00 N ATOM 163 CA PHE A 10 4.687 -1.420 -5.055 1.00 0.00 C ATOM 164 C PHE A 10 4.868 -2.160 -6.377 1.00 0.00 C ATOM 165 O PHE A 10 5.807 -2.938 -6.540 1.00 0.00 O ATOM 166 CB PHE A 10 3.654 -2.138 -4.191 1.00 0.00 C ATOM 167 CG PHE A 10 3.789 -1.823 -2.731 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.660 -2.548 -1.936 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.050 -0.804 -2.157 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.793 -2.260 -0.590 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.177 -0.510 -0.813 1.00 0.00 C ATOM 172 CZ PHE A 10 4.050 -1.240 -0.028 1.00 0.00 C ATOM 0 H PHE A 10 3.275 0.092 -5.388 1.00 0.00 H new ATOM 0 HA PHE A 10 5.645 -1.411 -4.535 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.654 -1.862 -4.525 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.753 -3.214 -4.335 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.242 -3.347 -2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.366 -0.232 -2.766 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.476 -2.831 0.021 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.595 0.289 -0.377 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.151 -1.013 1.023 1.00 0.00 H new ATOM 182 N GLY A 11 3.958 -1.916 -7.314 1.00 0.00 N ATOM 183 CA GLY A 11 4.032 -2.571 -8.607 1.00 0.00 C ATOM 184 C GLY A 11 3.156 -3.806 -8.678 1.00 0.00 C ATOM 185 O GLY A 11 2.610 -4.130 -9.732 1.00 0.00 O ATOM 0 H GLY A 11 3.171 -1.277 -7.201 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.731 -1.869 -9.385 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.066 -2.849 -8.812 1.00 0.00 H new ATOM 189 N THR A 12 3.023 -4.496 -7.549 1.00 0.00 N ATOM 190 CA THR A 12 2.206 -5.702 -7.478 1.00 0.00 C ATOM 191 C THR A 12 1.552 -5.829 -6.107 1.00 0.00 C ATOM 192 O THR A 12 2.116 -5.407 -5.097 1.00 0.00 O ATOM 193 CB THR A 12 3.059 -6.938 -7.767 1.00 0.00 C ATOM 194 OG1 THR A 12 4.295 -6.866 -7.079 1.00 0.00 O ATOM 195 CG2 THR A 12 3.362 -7.128 -9.237 1.00 0.00 C ATOM 0 H THR A 12 3.472 -4.240 -6.670 1.00 0.00 H new ATOM 0 HA THR A 12 1.422 -5.628 -8.231 1.00 0.00 H new ATOM 0 HB THR A 12 2.464 -7.785 -7.424 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.826 -7.666 -7.275 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.970 -8.023 -9.370 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.429 -7.238 -9.790 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.905 -6.261 -9.612 1.00 0.00 H new ATOM 203 N GLN A 13 0.357 -6.409 -6.077 1.00 0.00 N ATOM 204 CA GLN A 13 -0.375 -6.590 -4.828 1.00 0.00 C ATOM 205 C GLN A 13 0.452 -7.382 -3.819 1.00 0.00 C ATOM 206 O GLN A 13 0.614 -6.965 -2.672 1.00 0.00 O ATOM 207 CB GLN A 13 -1.703 -7.303 -5.088 1.00 0.00 C ATOM 208 CG GLN A 13 -2.646 -6.522 -5.987 1.00 0.00 C ATOM 209 CD GLN A 13 -3.424 -7.416 -6.933 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.021 -7.631 -8.076 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.546 -7.943 -6.460 1.00 0.00 N ATOM 0 H GLN A 13 -0.126 -6.762 -6.903 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.576 -5.604 -4.410 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.502 -8.273 -5.542 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.197 -7.493 -4.135 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.345 -5.956 -5.370 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.073 -5.798 -6.566 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.843 -7.738 -5.506 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.111 -8.553 -7.050 1.00 0.00 H new ATOM 220 N ARG A 14 0.971 -8.526 -4.258 1.00 0.00 N ATOM 221 CA ARG A 14 1.782 -9.390 -3.401 1.00 0.00 C ATOM 222 C ARG A 14 2.796 -8.582 -2.594 1.00 0.00 C ATOM 223 O ARG A 14 2.994 -8.828 -1.404 1.00 0.00 O ATOM 224 CB ARG A 14 2.506 -10.439 -4.246 1.00 0.00 C ATOM 225 CG ARG A 14 1.788 -11.778 -4.301 1.00 0.00 C ATOM 226 CD ARG A 14 2.362 -12.677 -5.384 1.00 0.00 C ATOM 227 NE ARG A 14 1.809 -12.369 -6.703 1.00 0.00 N ATOM 228 CZ ARG A 14 2.363 -11.516 -7.564 1.00 0.00 C ATOM 229 NH1 ARG A 14 3.484 -10.877 -7.255 1.00 0.00 N ATOM 230 NH2 ARG A 14 1.789 -11.300 -8.740 1.00 0.00 N ATOM 0 H ARG A 14 0.844 -8.878 -5.207 1.00 0.00 H new ATOM 0 HA ARG A 14 1.112 -9.888 -2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.624 -10.058 -5.260 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.508 -10.590 -3.843 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.869 -12.275 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.727 -11.615 -4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.446 -12.566 -5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.154 -13.718 -5.138 1.00 0.00 H new ATOM 0 HE ARG A 14 0.946 -12.836 -6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.930 -11.037 -6.352 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.900 -10.226 -7.921 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.926 -11.786 -8.983 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.211 -10.648 -9.401 1.00 0.00 H new ATOM 244 N ALA A 15 3.432 -7.614 -3.246 1.00 0.00 N ATOM 245 CA ALA A 15 4.421 -6.771 -2.585 1.00 0.00 C ATOM 246 C ALA A 15 3.802 -6.029 -1.405 1.00 0.00 C ATOM 247 O ALA A 15 4.333 -6.054 -0.295 1.00 0.00 O ATOM 248 CB ALA A 15 5.021 -5.785 -3.575 1.00 0.00 C ATOM 0 H ALA A 15 3.280 -7.394 -4.230 1.00 0.00 H new ATOM 0 HA ALA A 15 5.216 -7.412 -2.204 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.758 -5.162 -3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.504 -6.331 -4.385 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.232 -5.154 -3.983 1.00 0.00 H new ATOM 254 N VAL A 16 2.677 -5.368 -1.656 1.00 0.00 N ATOM 255 CA VAL A 16 1.980 -4.619 -0.621 1.00 0.00 C ATOM 256 C VAL A 16 1.609 -5.517 0.555 1.00 0.00 C ATOM 257 O VAL A 16 1.829 -5.162 1.712 1.00 0.00 O ATOM 258 CB VAL A 16 0.698 -3.951 -1.161 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.421 -2.675 -0.396 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.803 -3.659 -2.652 1.00 0.00 C ATOM 0 H VAL A 16 2.228 -5.337 -2.571 1.00 0.00 H new ATOM 0 HA VAL A 16 2.668 -3.843 -0.285 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.129 -4.646 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.485 -2.209 -0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.288 -2.906 0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.261 -1.990 -0.515 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.118 -3.189 -2.996 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.643 -2.988 -2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.960 -4.591 -3.195 1.00 0.00 H new ATOM 270 N ALA A 17 1.046 -6.682 0.249 1.00 0.00 N ATOM 271 CA ALA A 17 0.644 -7.630 1.281 1.00 0.00 C ATOM 272 C ALA A 17 1.824 -8.011 2.168 1.00 0.00 C ATOM 273 O ALA A 17 1.684 -8.136 3.384 1.00 0.00 O ATOM 274 CB ALA A 17 0.035 -8.872 0.648 1.00 0.00 C ATOM 0 H ALA A 17 0.858 -6.991 -0.705 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.107 -7.149 1.908 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.261 -9.571 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.841 -8.590 0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.769 -9.346 -0.004 1.00 0.00 H new ATOM 280 N LYS A 18 2.987 -8.195 1.550 1.00 0.00 N ATOM 281 CA LYS A 18 4.193 -8.561 2.285 1.00 0.00 C ATOM 282 C LYS A 18 4.713 -7.380 3.099 1.00 0.00 C ATOM 283 O LYS A 18 5.348 -7.561 4.138 1.00 0.00 O ATOM 284 CB LYS A 18 5.274 -9.050 1.318 1.00 0.00 C ATOM 285 CG LYS A 18 5.478 -10.556 1.347 1.00 0.00 C ATOM 286 CD LYS A 18 5.190 -11.188 -0.005 1.00 0.00 C ATOM 287 CE LYS A 18 4.583 -12.573 0.143 1.00 0.00 C ATOM 288 NZ LYS A 18 3.267 -12.530 0.840 1.00 0.00 N ATOM 0 H LYS A 18 3.120 -8.097 0.543 1.00 0.00 H new ATOM 0 HA LYS A 18 3.941 -9.368 2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.008 -8.747 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.216 -8.559 1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.503 -10.779 1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.826 -10.997 2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.509 -10.550 -0.568 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.113 -11.254 -0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.458 -13.022 -0.842 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.268 -13.212 0.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.714 -13.375 0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.419 -12.507 1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.747 -11.678 0.548 1.00 0.00 H new ATOM 302 N ALA A 19 4.441 -6.170 2.621 1.00 0.00 N ATOM 303 CA ALA A 19 4.884 -4.961 3.304 1.00 0.00 C ATOM 304 C ALA A 19 4.038 -4.688 4.542 1.00 0.00 C ATOM 305 O ALA A 19 4.565 -4.514 5.641 1.00 0.00 O ATOM 306 CB ALA A 19 4.838 -3.773 2.354 1.00 0.00 C ATOM 0 H ALA A 19 3.916 -6.001 1.763 1.00 0.00 H new ATOM 0 HA ALA A 19 5.913 -5.112 3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.171 -2.876 2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.493 -3.962 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.817 -3.629 2.001 1.00 0.00 H new ATOM 312 N LEU A 20 2.721 -4.651 4.358 1.00 0.00 N ATOM 313 CA LEU A 20 1.803 -4.398 5.464 1.00 0.00 C ATOM 314 C LEU A 20 1.582 -5.663 6.286 1.00 0.00 C ATOM 315 O LEU A 20 1.411 -5.602 7.504 1.00 0.00 O ATOM 316 CB LEU A 20 0.462 -3.882 4.938 1.00 0.00 C ATOM 317 CG LEU A 20 0.555 -2.909 3.763 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.836 -2.494 3.304 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.378 -1.688 4.147 1.00 0.00 C ATOM 0 H LEU A 20 2.267 -4.793 3.456 1.00 0.00 H new ATOM 0 HA LEU A 20 2.250 -3.639 6.105 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.144 -4.736 4.635 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.066 -3.390 5.755 1.00 0.00 H new ATOM 0 HG LEU A 20 1.054 -3.413 2.935 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.751 -1.801 2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.394 -3.376 2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.360 -2.007 4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.434 -1.006 3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.907 -1.182 4.989 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.384 -2.001 4.428 1.00 0.00 H new ATOM 331 N GLY A 21 1.583 -6.807 5.611 1.00 0.00 N ATOM 332 CA GLY A 21 1.380 -8.070 6.293 1.00 0.00 C ATOM 333 C GLY A 21 -0.085 -8.453 6.377 1.00 0.00 C ATOM 334 O GLY A 21 -0.578 -8.818 7.445 1.00 0.00 O ATOM 0 H GLY A 21 1.721 -6.882 4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.928 -8.854 5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.795 -8.007 7.299 1.00 0.00 H new ATOM 338 N ILE A 22 -0.782 -8.368 5.249 1.00 0.00 N ATOM 339 CA ILE A 22 -2.200 -8.709 5.199 1.00 0.00 C ATOM 340 C ILE A 22 -2.431 -9.978 4.377 1.00 0.00 C ATOM 341 O ILE A 22 -2.298 -11.090 4.892 1.00 0.00 O ATOM 342 CB ILE A 22 -3.051 -7.551 4.620 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.234 -6.710 3.634 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.588 -6.681 5.743 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.041 -5.624 2.958 1.00 0.00 C ATOM 0 H ILE A 22 -0.389 -8.066 4.357 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.518 -8.886 6.226 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.892 -7.983 4.078 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.397 -6.254 4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.811 -7.365 2.873 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.184 -5.871 5.323 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.210 -7.284 6.405 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.756 -6.263 6.309 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.401 -5.067 2.274 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.863 -6.074 2.401 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.442 -4.946 3.712 1.00 0.00 H new ATOM 357 N SER A 23 -2.775 -9.815 3.102 1.00 0.00 N ATOM 358 CA SER A 23 -3.017 -10.952 2.222 1.00 0.00 C ATOM 359 C SER A 23 -3.294 -10.485 0.798 1.00 0.00 C ATOM 360 O SER A 23 -3.747 -9.361 0.580 1.00 0.00 O ATOM 361 CB SER A 23 -4.196 -11.781 2.739 1.00 0.00 C ATOM 362 OG SER A 23 -3.756 -12.801 3.620 1.00 0.00 O ATOM 0 H SER A 23 -2.892 -8.905 2.656 1.00 0.00 H new ATOM 0 HA SER A 23 -2.121 -11.573 2.214 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.903 -11.131 3.255 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.727 -12.227 1.898 1.00 0.00 H new ATOM 0 HG SER A 23 -3.305 -12.396 4.390 1.00 0.00 H new ATOM 368 N ASP A 24 -3.021 -11.354 -0.169 1.00 0.00 N ATOM 369 CA ASP A 24 -3.241 -11.030 -1.574 1.00 0.00 C ATOM 370 C ASP A 24 -4.707 -10.685 -1.836 1.00 0.00 C ATOM 371 O ASP A 24 -5.032 -10.051 -2.840 1.00 0.00 O ATOM 372 CB ASP A 24 -2.814 -12.203 -2.460 1.00 0.00 C ATOM 373 CG ASP A 24 -1.497 -11.943 -3.165 1.00 0.00 C ATOM 374 OD1 ASP A 24 -0.534 -11.524 -2.489 1.00 0.00 O ATOM 375 OD2 ASP A 24 -1.429 -12.159 -4.394 1.00 0.00 O ATOM 0 H ASP A 24 -2.647 -12.289 -0.006 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.635 -10.157 -1.818 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.726 -13.102 -1.850 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.589 -12.396 -3.202 1.00 0.00 H new ATOM 380 N ALA A 25 -5.587 -11.104 -0.930 1.00 0.00 N ATOM 381 CA ALA A 25 -7.013 -10.837 -1.071 1.00 0.00 C ATOM 382 C ALA A 25 -7.358 -9.429 -0.600 1.00 0.00 C ATOM 383 O ALA A 25 -8.092 -8.702 -1.271 1.00 0.00 O ATOM 384 CB ALA A 25 -7.821 -11.866 -0.296 1.00 0.00 C ATOM 0 H ALA A 25 -5.337 -11.629 -0.092 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.268 -10.911 -2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.884 -11.655 -0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.606 -12.863 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.553 -11.819 0.759 1.00 0.00 H new ATOM 390 N ALA A 26 -6.824 -9.048 0.556 1.00 0.00 N ATOM 391 CA ALA A 26 -7.076 -7.726 1.116 1.00 0.00 C ATOM 392 C ALA A 26 -6.647 -6.629 0.149 1.00 0.00 C ATOM 393 O ALA A 26 -7.368 -5.653 -0.059 1.00 0.00 O ATOM 394 CB ALA A 26 -6.353 -7.571 2.445 1.00 0.00 C ATOM 0 H ALA A 26 -6.214 -9.637 1.123 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.149 -7.628 1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.549 -6.579 2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.710 -8.328 3.144 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.281 -7.695 2.293 1.00 0.00 H new ATOM 400 N VAL A 27 -5.468 -6.795 -0.441 1.00 0.00 N ATOM 401 CA VAL A 27 -4.943 -5.820 -1.389 1.00 0.00 C ATOM 402 C VAL A 27 -5.811 -5.751 -2.640 1.00 0.00 C ATOM 403 O VAL A 27 -6.115 -4.667 -3.138 1.00 0.00 O ATOM 404 CB VAL A 27 -3.497 -6.157 -1.796 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.936 -5.084 -2.720 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.620 -6.319 -0.564 1.00 0.00 C ATOM 0 H VAL A 27 -4.858 -7.596 -0.279 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.954 -4.851 -0.889 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.504 -7.103 -2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.913 -5.340 -2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.550 -5.020 -3.619 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.943 -4.122 -2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.602 -6.557 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.619 -5.390 0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.010 -7.126 0.057 1.00 0.00 H new ATOM 416 N SER A 28 -6.207 -6.913 -3.146 1.00 0.00 N ATOM 417 CA SER A 28 -7.039 -6.982 -4.341 1.00 0.00 C ATOM 418 C SER A 28 -8.447 -6.468 -4.056 1.00 0.00 C ATOM 419 O SER A 28 -9.118 -5.940 -4.943 1.00 0.00 O ATOM 420 CB SER A 28 -7.106 -8.419 -4.861 1.00 0.00 C ATOM 421 OG SER A 28 -7.220 -8.447 -6.274 1.00 0.00 O ATOM 0 H SER A 28 -5.965 -7.820 -2.747 1.00 0.00 H new ATOM 0 HA SER A 28 -6.586 -6.347 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.212 -8.962 -4.555 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.958 -8.931 -4.414 1.00 0.00 H new ATOM 0 HG SER A 28 -7.259 -9.377 -6.581 1.00 0.00 H new ATOM 427 N GLN A 29 -8.890 -6.625 -2.812 1.00 0.00 N ATOM 428 CA GLN A 29 -10.220 -6.176 -2.410 1.00 0.00 C ATOM 429 C GLN A 29 -10.240 -4.677 -2.121 1.00 0.00 C ATOM 430 O GLN A 29 -11.300 -4.083 -1.969 1.00 0.00 O ATOM 431 CB GLN A 29 -10.680 -6.950 -1.176 1.00 0.00 C ATOM 432 CG GLN A 29 -11.070 -8.390 -1.471 1.00 0.00 C ATOM 433 CD GLN A 29 -11.300 -9.202 -0.211 1.00 0.00 C ATOM 434 OE1 GLN A 29 -11.330 -8.659 0.894 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.460 -10.510 -0.373 1.00 0.00 N ATOM 0 H GLN A 29 -8.348 -7.059 -2.065 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.904 -6.368 -3.237 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.881 -6.943 -0.435 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.532 -6.435 -0.731 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.977 -8.400 -2.076 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.286 -8.861 -2.064 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.427 -10.916 -1.308 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.616 -11.109 0.438 1.00 0.00 H new ATOM 444 N TRP A 30 -9.059 -4.065 -2.045 1.00 0.00 N ATOM 445 CA TRP A 30 -8.954 -2.634 -1.773 1.00 0.00 C ATOM 446 C TRP A 30 -9.789 -1.825 -2.760 1.00 0.00 C ATOM 447 O TRP A 30 -9.664 -1.986 -3.974 1.00 0.00 O ATOM 448 CB TRP A 30 -7.493 -2.185 -1.839 1.00 0.00 C ATOM 449 CG TRP A 30 -6.715 -2.489 -0.594 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.204 -2.991 0.579 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.309 -2.305 -0.397 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.187 -3.132 1.491 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.014 -2.718 0.916 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.269 -1.832 -1.203 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.723 -2.672 1.439 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -2.990 -1.788 -0.683 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.727 -2.205 0.627 1.00 0.00 C ATOM 0 H TRP A 30 -8.163 -4.538 -2.168 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.338 -2.455 -0.769 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.010 -2.671 -2.687 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.460 -1.112 -2.025 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.239 -3.240 0.762 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.288 -3.487 2.442 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.462 -1.507 -2.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.517 -2.994 2.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.179 -1.426 -1.298 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.716 -2.157 1.004 1.00 0.00 H new ATOM 468 N LYS A 31 -10.640 -0.952 -2.230 1.00 0.00 N ATOM 469 CA LYS A 31 -11.490 -0.114 -3.062 1.00 0.00 C ATOM 470 C LYS A 31 -10.740 1.126 -3.536 1.00 0.00 C ATOM 471 O LYS A 31 -9.518 1.201 -3.423 1.00 0.00 O ATOM 472 CB LYS A 31 -12.750 0.291 -2.288 1.00 0.00 C ATOM 473 CG LYS A 31 -14.020 -0.326 -2.837 1.00 0.00 C ATOM 474 CD LYS A 31 -15.240 0.079 -2.018 1.00 0.00 C ATOM 475 CE LYS A 31 -16.520 -0.057 -2.820 1.00 0.00 C ATOM 476 NZ LYS A 31 -16.930 1.236 -3.431 1.00 0.00 N ATOM 0 H LYS A 31 -10.758 -0.808 -1.227 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.782 -0.689 -3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.635 -0.001 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.845 1.377 -2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -14.157 -0.016 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -13.926 -1.412 -2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.302 -0.542 -1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.128 1.110 -1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.380 -0.801 -3.604 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.317 -0.422 -2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.809 1.102 -3.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -17.088 1.939 -2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.180 1.572 -4.068 1.00 0.00 H new ATOM 490 N GLU A 32 -11.470 2.097 -4.068 1.00 0.00 N ATOM 491 CA GLU A 32 -10.880 3.335 -4.560 1.00 0.00 C ATOM 492 C GLU A 32 -9.933 3.942 -3.524 1.00 0.00 C ATOM 493 O GLU A 32 -8.982 4.641 -3.875 1.00 0.00 O ATOM 494 CB GLU A 32 -11.970 4.342 -4.927 1.00 0.00 C ATOM 495 CG GLU A 32 -12.050 4.641 -6.414 1.00 0.00 C ATOM 496 CD GLU A 32 -13.470 4.714 -6.921 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.100 5.787 -6.785 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.970 3.697 -7.454 1.00 0.00 O ATOM 0 H GLU A 32 -12.484 2.050 -4.171 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.304 3.097 -5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.934 3.960 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.790 5.272 -4.388 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.548 5.587 -6.617 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.512 3.869 -6.964 1.00 0.00 H new ATOM 505 N VAL A 33 -10.200 3.669 -2.251 1.00 0.00 N ATOM 506 CA VAL A 33 -9.371 4.186 -1.169 1.00 0.00 C ATOM 507 C VAL A 33 -8.922 3.064 -0.238 1.00 0.00 C ATOM 508 O VAL A 33 -9.726 2.225 0.169 1.00 0.00 O ATOM 509 CB VAL A 33 -10.120 5.253 -0.346 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.163 5.971 0.593 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.820 6.243 -1.263 1.00 0.00 C ATOM 0 H VAL A 33 -10.984 3.093 -1.944 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.497 4.644 -1.631 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.879 4.753 0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.709 6.721 1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.713 5.250 1.275 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.380 6.458 0.012 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.343 6.988 -0.663 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -10.082 6.738 -1.894 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.537 5.714 -1.890 1.00 0.00 H new ATOM 521 N ILE A 34 -7.635 3.055 0.093 1.00 0.00 N ATOM 522 CA ILE A 34 -7.081 2.033 0.974 1.00 0.00 C ATOM 523 C ILE A 34 -7.601 2.188 2.401 1.00 0.00 C ATOM 524 O ILE A 34 -7.932 3.290 2.833 1.00 0.00 O ATOM 525 CB ILE A 34 -5.541 2.086 1.002 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.062 3.498 1.341 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.969 1.631 -0.331 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.570 3.587 1.575 1.00 0.00 C ATOM 0 H ILE A 34 -6.957 3.743 -0.235 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.401 1.071 0.573 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.185 1.407 1.777 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.336 4.171 0.529 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.583 3.846 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.881 1.675 -0.294 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.284 0.607 -0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.331 2.285 -1.125 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.299 4.616 1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.293 2.939 2.407 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.041 3.270 0.676 1.00 0.00 H new ATOM 540 N PRO A 35 -7.677 1.076 3.153 1.00 0.00 N ATOM 541 CA PRO A 35 -8.157 1.093 4.539 1.00 0.00 C ATOM 542 C PRO A 35 -7.420 2.120 5.394 1.00 0.00 C ATOM 543 O PRO A 35 -6.354 2.607 5.014 1.00 0.00 O ATOM 544 CB PRO A 35 -7.866 -0.325 5.034 1.00 0.00 C ATOM 545 CG PRO A 35 -7.856 -1.158 3.801 1.00 0.00 C ATOM 546 CD PRO A 35 -7.300 -0.281 2.716 1.00 0.00 C ATOM 0 HA PRO A 35 -9.209 1.372 4.603 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.909 -0.375 5.554 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.628 -0.664 5.736 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.242 -2.049 3.936 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.861 -1.498 3.551 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.219 -0.389 2.625 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.727 -0.524 1.743 1.00 0.00 H new ATOM 554 N GLU A 36 -7.996 2.446 6.545 1.00 0.00 N ATOM 555 CA GLU A 36 -7.397 3.418 7.453 1.00 0.00 C ATOM 556 C GLU A 36 -6.110 2.876 8.070 1.00 0.00 C ATOM 557 O GLU A 36 -5.104 3.581 8.147 1.00 0.00 O ATOM 558 CB GLU A 36 -8.388 3.789 8.559 1.00 0.00 C ATOM 559 CG GLU A 36 -7.851 4.816 9.541 1.00 0.00 C ATOM 560 CD GLU A 36 -8.840 5.141 10.644 1.00 0.00 C ATOM 561 OE1 GLU A 36 -9.220 4.216 11.391 1.00 0.00 O ATOM 562 OE2 GLU A 36 -9.234 6.321 10.758 1.00 0.00 O ATOM 0 H GLU A 36 -8.878 2.051 6.872 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.151 4.309 6.876 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.299 4.177 8.103 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.664 2.887 9.105 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.928 4.442 9.984 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.599 5.730 9.003 1.00 0.00 H new ATOM 569 N LYS A 37 -6.151 1.622 8.512 1.00 0.00 N ATOM 570 CA LYS A 37 -4.988 0.991 9.127 1.00 0.00 C ATOM 571 C LYS A 37 -3.960 0.575 8.079 1.00 0.00 C ATOM 572 O LYS A 37 -2.790 0.363 8.399 1.00 0.00 O ATOM 573 CB LYS A 37 -5.418 -0.227 9.948 1.00 0.00 C ATOM 574 CG LYS A 37 -5.694 0.089 11.408 1.00 0.00 C ATOM 575 CD LYS A 37 -5.982 -1.172 12.206 1.00 0.00 C ATOM 576 CE LYS A 37 -4.774 -2.093 12.248 1.00 0.00 C ATOM 577 NZ LYS A 37 -3.544 -1.373 12.679 1.00 0.00 N ATOM 0 H LYS A 37 -6.975 1.024 8.456 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.522 1.724 9.786 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.315 -0.657 9.502 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.638 -0.987 9.891 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.836 0.605 11.838 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.543 0.768 11.480 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.271 -0.903 13.222 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.827 -1.699 11.763 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.970 -2.919 12.932 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.614 -2.528 11.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.926 -2.025 13.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.040 -1.015 11.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.806 -0.575 13.293 1.00 0.00 H new ATOM 591 N ASP A 38 -4.396 0.463 6.829 1.00 0.00 N ATOM 592 CA ASP A 38 -3.499 0.078 5.747 1.00 0.00 C ATOM 593 C ASP A 38 -2.674 1.274 5.291 1.00 0.00 C ATOM 594 O ASP A 38 -1.460 1.172 5.106 1.00 0.00 O ATOM 595 CB ASP A 38 -4.295 -0.492 4.573 1.00 0.00 C ATOM 596 CG ASP A 38 -4.940 -1.824 4.904 1.00 0.00 C ATOM 597 OD1 ASP A 38 -5.304 -2.031 6.080 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.079 -2.660 3.987 1.00 0.00 O ATOM 0 H ASP A 38 -5.360 0.632 6.541 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.822 -0.692 6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.067 0.220 4.281 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.634 -0.615 3.715 1.00 0.00 H new ATOM 603 N ALA A 39 -3.339 2.411 5.122 1.00 0.00 N ATOM 604 CA ALA A 39 -2.669 3.631 4.697 1.00 0.00 C ATOM 605 C ALA A 39 -1.612 4.059 5.713 1.00 0.00 C ATOM 606 O ALA A 39 -0.645 4.733 5.366 1.00 0.00 O ATOM 607 CB ALA A 39 -3.684 4.745 4.491 1.00 0.00 C ATOM 0 H ALA A 39 -4.343 2.512 5.273 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.167 3.430 3.750 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.169 5.652 4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.401 4.447 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.210 4.935 5.426 1.00 0.00 H new ATOM 613 N TYR A 40 -1.804 3.661 6.969 1.00 0.00 N ATOM 614 CA TYR A 40 -0.865 4.007 8.028 1.00 0.00 C ATOM 615 C TYR A 40 0.458 3.264 7.855 1.00 0.00 C ATOM 616 O TYR A 40 1.523 3.875 7.802 1.00 0.00 O ATOM 617 CB TYR A 40 -1.471 3.684 9.397 1.00 0.00 C ATOM 618 CG TYR A 40 -0.528 3.934 10.555 1.00 0.00 C ATOM 619 CD1 TYR A 40 0.000 5.198 10.786 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.164 2.904 11.413 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.863 5.429 11.841 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.698 3.127 12.470 1.00 0.00 C ATOM 623 CZ TYR A 40 1.208 4.391 12.679 1.00 0.00 C ATOM 624 OH TYR A 40 2.068 4.616 13.729 1.00 0.00 O ATOM 0 H TYR A 40 -2.599 3.101 7.275 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.666 5.077 7.966 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.371 4.283 9.537 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.779 2.639 9.410 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.268 6.014 10.131 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.561 1.913 11.251 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.265 6.418 12.007 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.971 2.316 13.129 1.00 0.00 H new ATOM 0 HH TYR A 40 2.207 3.781 14.223 1.00 0.00 H new ATOM 634 N ARG A 41 0.380 1.938 7.773 1.00 0.00 N ATOM 635 CA ARG A 41 1.570 1.108 7.612 1.00 0.00 C ATOM 636 C ARG A 41 2.351 1.494 6.359 1.00 0.00 C ATOM 637 O ARG A 41 3.567 1.318 6.297 1.00 0.00 O ATOM 638 CB ARG A 41 1.181 -0.370 7.547 1.00 0.00 C ATOM 639 CG ARG A 41 0.152 -0.775 8.591 1.00 0.00 C ATOM 640 CD ARG A 41 0.593 -2.006 9.369 1.00 0.00 C ATOM 641 NE ARG A 41 1.828 -1.772 10.116 1.00 0.00 N ATOM 642 CZ ARG A 41 3.036 -2.163 9.710 1.00 0.00 C ATOM 643 NH1 ARG A 41 3.188 -2.801 8.555 1.00 0.00 N ATOM 644 NH2 ARG A 41 4.099 -1.912 10.461 1.00 0.00 N ATOM 0 H ARG A 41 -0.495 1.416 7.815 1.00 0.00 H new ATOM 0 HA ARG A 41 2.211 1.274 8.478 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.786 -0.590 6.555 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.076 -0.979 7.676 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.011 0.053 9.281 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.802 -0.975 8.103 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.197 -2.300 10.059 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.739 -2.837 8.679 1.00 0.00 H new ATOM 0 HE ARG A 41 1.761 -1.277 11.006 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.376 -2.996 7.969 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.117 -3.096 8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.992 -1.420 11.348 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.024 -2.211 10.152 1.00 0.00 H new ATOM 658 N LEU A 42 1.645 2.018 5.360 1.00 0.00 N ATOM 659 CA LEU A 42 2.274 2.423 4.106 1.00 0.00 C ATOM 660 C LEU A 42 3.487 3.317 4.357 1.00 0.00 C ATOM 661 O LEU A 42 4.559 3.101 3.793 1.00 0.00 O ATOM 662 CB LEU A 42 1.267 3.157 3.219 1.00 0.00 C ATOM 663 CG LEU A 42 0.260 2.260 2.500 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.631 3.084 1.585 1.00 0.00 C ATOM 665 CD2 LEU A 42 0.982 1.177 1.710 1.00 0.00 C ATOM 0 H LEU A 42 0.637 2.172 5.395 1.00 0.00 H new ATOM 0 HA LEU A 42 2.612 1.520 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.719 3.872 3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.815 3.732 2.473 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.370 1.779 3.249 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.341 2.428 1.082 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.174 3.823 2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.018 3.593 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.251 0.547 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.635 1.640 0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.578 0.567 2.389 1.00 0.00 H new ATOM 677 N GLU A 43 3.306 4.324 5.205 1.00 0.00 N ATOM 678 CA GLU A 43 4.382 5.255 5.531 1.00 0.00 C ATOM 679 C GLU A 43 5.582 4.529 6.137 1.00 0.00 C ATOM 680 O GLU A 43 6.695 5.055 6.142 1.00 0.00 O ATOM 681 CB GLU A 43 3.878 6.325 6.499 1.00 0.00 C ATOM 682 CG GLU A 43 4.814 7.515 6.633 1.00 0.00 C ATOM 683 CD GLU A 43 4.606 8.279 7.926 1.00 0.00 C ATOM 684 OE1 GLU A 43 5.158 7.854 8.962 1.00 0.00 O ATOM 685 OE2 GLU A 43 3.889 9.302 7.903 1.00 0.00 O ATOM 0 H GLU A 43 2.424 4.517 5.680 1.00 0.00 H new ATOM 0 HA GLU A 43 4.705 5.729 4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.903 6.677 6.163 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.733 5.875 7.481 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.846 7.168 6.583 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.663 8.188 5.789 1.00 0.00 H new ATOM 692 N ILE A 44 5.353 3.325 6.651 1.00 0.00 N ATOM 693 CA ILE A 44 6.420 2.542 7.261 1.00 0.00 C ATOM 694 C ILE A 44 7.096 1.628 6.242 1.00 0.00 C ATOM 695 O ILE A 44 8.323 1.583 6.152 1.00 0.00 O ATOM 696 CB ILE A 44 5.891 1.688 8.427 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.057 2.559 9.377 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.052 1.022 9.159 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.078 2.101 10.820 1.00 0.00 C ATOM 0 H ILE A 44 4.439 2.871 6.657 1.00 0.00 H new ATOM 0 HA ILE A 44 7.152 3.255 7.641 1.00 0.00 H new ATOM 0 HB ILE A 44 5.247 0.901 8.036 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.424 3.584 9.328 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.025 2.573 9.027 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.666 0.420 9.982 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.599 0.382 8.467 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.721 1.787 9.552 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.464 2.770 11.423 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.682 1.088 10.886 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.103 2.115 11.191 1.00 0.00 H new ATOM 711 N VAL A 45 6.290 0.900 5.478 1.00 0.00 N ATOM 712 CA VAL A 45 6.810 -0.015 4.469 1.00 0.00 C ATOM 713 C VAL A 45 7.491 0.739 3.333 1.00 0.00 C ATOM 714 O VAL A 45 8.535 0.320 2.833 1.00 0.00 O ATOM 715 CB VAL A 45 5.700 -0.905 3.878 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.303 -1.992 4.864 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.492 -0.071 3.476 1.00 0.00 C ATOM 0 H VAL A 45 5.272 0.926 5.538 1.00 0.00 H new ATOM 0 HA VAL A 45 7.540 -0.646 4.975 1.00 0.00 H new ATOM 0 HB VAL A 45 6.091 -1.385 2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.518 -2.610 4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.170 -2.613 5.090 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.936 -1.534 5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.722 -0.722 3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.098 0.445 4.352 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.789 0.662 2.726 1.00 0.00 H new ATOM 727 N THR A 46 6.888 1.850 2.927 1.00 0.00 N ATOM 728 CA THR A 46 7.425 2.664 1.848 1.00 0.00 C ATOM 729 C THR A 46 8.567 3.560 2.331 1.00 0.00 C ATOM 730 O THR A 46 9.111 4.348 1.558 1.00 0.00 O ATOM 731 CB THR A 46 6.310 3.517 1.251 1.00 0.00 C ATOM 732 OG1 THR A 46 5.876 4.497 2.178 1.00 0.00 O ATOM 733 CG2 THR A 46 5.099 2.713 0.832 1.00 0.00 C ATOM 0 H THR A 46 6.023 2.207 3.332 1.00 0.00 H new ATOM 0 HA THR A 46 7.829 1.996 1.087 1.00 0.00 H new ATOM 0 HB THR A 46 6.744 3.978 0.364 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.065 4.183 2.630 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.345 3.381 0.416 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.391 1.981 0.079 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.688 2.196 1.699 1.00 0.00 H new ATOM 741 N ALA A 47 8.926 3.440 3.608 1.00 0.00 N ATOM 742 CA ALA A 47 10.002 4.243 4.177 1.00 0.00 C ATOM 743 C ALA A 47 9.622 5.718 4.213 1.00 0.00 C ATOM 744 O ALA A 47 10.480 6.594 4.106 1.00 0.00 O ATOM 745 CB ALA A 47 11.287 4.047 3.384 1.00 0.00 C ATOM 0 H ALA A 47 8.487 2.795 4.265 1.00 0.00 H new ATOM 0 HA ALA A 47 10.168 3.910 5.201 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.080 4.653 3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.575 2.996 3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.126 4.351 2.350 1.00 0.00 H new ATOM 751 N GLY A 48 8.330 5.987 4.368 1.00 0.00 N ATOM 752 CA GLY A 48 7.859 7.358 4.418 1.00 0.00 C ATOM 753 C GLY A 48 7.657 7.958 3.040 1.00 0.00 C ATOM 754 O GLY A 48 7.732 9.175 2.869 1.00 0.00 O ATOM 0 H GLY A 48 7.601 5.280 4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.918 7.395 4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.576 7.964 4.972 1.00 0.00 H new ATOM 758 N ALA A 49 7.394 7.105 2.056 1.00 0.00 N ATOM 759 CA ALA A 49 7.179 7.562 0.689 1.00 0.00 C ATOM 760 C ALA A 49 5.728 7.976 0.474 1.00 0.00 C ATOM 761 O ALA A 49 5.446 8.954 -0.218 1.00 0.00 O ATOM 762 CB ALA A 49 7.572 6.474 -0.300 1.00 0.00 C ATOM 0 H ALA A 49 7.325 6.095 2.180 1.00 0.00 H new ATOM 0 HA ALA A 49 7.809 8.435 0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.406 6.829 -1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.626 6.227 -0.169 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.966 5.585 -0.123 1.00 0.00 H new ATOM 768 N LEU A 50 4.810 7.223 1.073 1.00 0.00 N ATOM 769 CA LEU A 50 3.387 7.511 0.951 1.00 0.00 C ATOM 770 C LEU A 50 2.879 8.265 2.175 1.00 0.00 C ATOM 771 O LEU A 50 3.030 7.803 3.308 1.00 0.00 O ATOM 772 CB LEU A 50 2.597 6.212 0.773 1.00 0.00 C ATOM 773 CG LEU A 50 2.632 5.622 -0.638 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.063 4.212 -0.640 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.863 6.511 -1.605 1.00 0.00 C ATOM 0 H LEU A 50 5.028 6.409 1.648 1.00 0.00 H new ATOM 0 HA LEU A 50 3.242 8.140 0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.985 5.470 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.558 6.395 1.048 1.00 0.00 H new ATOM 0 HG LEU A 50 3.670 5.573 -0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.096 3.808 -1.652 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.654 3.580 0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.030 4.236 -0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.898 6.077 -2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.826 6.590 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.314 7.503 -1.624 1.00 0.00 H new ATOM 787 N LYS A 51 2.282 9.428 1.943 1.00 0.00 N ATOM 788 CA LYS A 51 1.756 10.248 3.028 1.00 0.00 C ATOM 789 C LYS A 51 0.399 9.729 3.496 1.00 0.00 C ATOM 790 O LYS A 51 -0.547 9.645 2.715 1.00 0.00 O ATOM 791 CB LYS A 51 1.631 11.705 2.583 1.00 0.00 C ATOM 792 CG LYS A 51 1.889 12.706 3.697 1.00 0.00 C ATOM 793 CD LYS A 51 3.351 12.710 4.115 1.00 0.00 C ATOM 794 CE LYS A 51 3.503 12.957 5.607 1.00 0.00 C ATOM 795 NZ LYS A 51 4.930 13.109 6.004 1.00 0.00 N ATOM 0 H LYS A 51 2.150 9.825 1.013 1.00 0.00 H new ATOM 0 HA LYS A 51 2.455 10.190 3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.334 11.889 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.631 11.869 2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.602 13.704 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.264 12.464 4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.807 11.755 3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.887 13.481 3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.952 13.856 5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.059 12.128 6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.989 13.276 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.451 12.242 5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.347 13.916 5.497 1.00 0.00 H new ATOM 809 N TYR A 52 0.314 9.387 4.778 1.00 0.00 N ATOM 810 CA TYR A 52 -0.926 8.879 5.354 1.00 0.00 C ATOM 811 C TYR A 52 -1.738 10.014 5.973 1.00 0.00 C ATOM 812 O TYR A 52 -1.230 10.780 6.792 1.00 0.00 O ATOM 813 CB TYR A 52 -0.618 7.811 6.409 1.00 0.00 C ATOM 814 CG TYR A 52 -1.812 7.408 7.249 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.021 7.062 6.659 1.00 0.00 C ATOM 816 CD2 TYR A 52 -1.725 7.373 8.636 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.109 6.692 7.426 1.00 0.00 C ATOM 818 CE2 TYR A 52 -2.809 7.004 9.409 1.00 0.00 C ATOM 819 CZ TYR A 52 -3.998 6.664 8.800 1.00 0.00 C ATOM 820 OH TYR A 52 -5.078 6.296 9.566 1.00 0.00 O ATOM 0 H TYR A 52 1.089 9.453 5.438 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.518 8.429 4.557 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.223 6.926 5.910 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.167 8.182 7.068 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.112 7.083 5.583 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -0.795 7.639 9.117 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.042 6.426 6.952 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.725 6.982 10.486 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.833 6.328 10.514 1.00 0.00 H new ATOM 830 N GLN A 53 -3.002 10.113 5.578 1.00 0.00 N ATOM 831 CA GLN A 53 -3.884 11.152 6.095 1.00 0.00 C ATOM 832 C GLN A 53 -5.207 10.556 6.562 1.00 0.00 C ATOM 833 O GLN A 53 -5.963 9.996 5.769 1.00 0.00 O ATOM 834 CB GLN A 53 -4.139 12.215 5.025 1.00 0.00 C ATOM 835 CG GLN A 53 -4.439 11.639 3.651 1.00 0.00 C ATOM 836 CD GLN A 53 -3.184 11.243 2.898 1.00 0.00 C ATOM 837 OE1 GLN A 53 -3.019 10.088 2.507 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.290 12.203 2.694 1.00 0.00 N ATOM 0 H GLN A 53 -3.439 9.487 4.902 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.393 11.619 6.949 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.976 12.840 5.338 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.266 12.864 4.955 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.084 10.767 3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.993 12.374 3.066 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.469 13.147 3.036 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.425 11.996 2.195 1.00 0.00 H new ATOM 847 N GLU A 54 -5.479 10.684 7.858 1.00 0.00 N ATOM 848 CA GLU A 54 -6.710 10.157 8.439 1.00 0.00 C ATOM 849 C GLU A 54 -7.928 10.980 8.022 1.00 0.00 C ATOM 850 O GLU A 54 -9.062 10.623 8.340 1.00 0.00 O ATOM 851 CB GLU A 54 -6.603 10.128 9.964 1.00 0.00 C ATOM 852 CG GLU A 54 -5.871 8.909 10.500 1.00 0.00 C ATOM 853 CD GLU A 54 -5.623 8.988 11.994 1.00 0.00 C ATOM 854 OE1 GLU A 54 -6.611 9.003 12.760 1.00 0.00 O ATOM 855 OE2 GLU A 54 -4.443 9.036 12.400 1.00 0.00 O ATOM 0 H GLU A 54 -4.863 11.148 8.526 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.844 9.143 8.063 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.088 11.028 10.301 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.606 10.156 10.391 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.453 8.014 10.279 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.917 8.805 9.982 1.00 0.00 H new ATOM 862 N ASN A 55 -7.695 12.086 7.313 1.00 0.00 N ATOM 863 CA ASN A 55 -8.784 12.949 6.864 1.00 0.00 C ATOM 864 C ASN A 55 -9.907 12.134 6.227 1.00 0.00 C ATOM 865 O ASN A 55 -11.000 12.039 6.776 1.00 0.00 O ATOM 866 CB ASN A 55 -8.263 13.987 5.867 1.00 0.00 C ATOM 867 CG ASN A 55 -7.777 15.250 6.551 1.00 0.00 C ATOM 868 OD1 ASN A 55 -8.325 15.668 7.571 1.00 0.00 O ATOM 869 ND2 ASN A 55 -6.742 15.866 5.991 1.00 0.00 N ATOM 0 H ASN A 55 -6.765 12.403 7.039 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.186 13.462 7.738 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.448 13.554 5.288 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.055 14.240 5.162 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -6.371 16.720 6.407 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -6.318 15.485 5.145 1.00 0.00 H new ATOM 876 N ALA A 56 -9.624 11.544 5.071 1.00 0.00 N ATOM 877 CA ALA A 56 -10.610 10.734 4.370 1.00 0.00 C ATOM 878 C ALA A 56 -10.930 9.467 5.156 1.00 0.00 C ATOM 879 O ALA A 56 -11.930 8.795 4.882 1.00 0.00 O ATOM 880 CB ALA A 56 -10.100 10.379 2.979 1.00 0.00 C ATOM 0 H ALA A 56 -8.721 11.612 4.601 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.528 11.315 4.274 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.844 9.773 2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -9.920 11.293 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.170 9.816 3.065 1.00 0.00 H new ATOM 886 N TYR A 57 -10.090 9.143 6.136 1.00 0.00 N ATOM 887 CA TYR A 57 -10.290 7.958 6.959 1.00 0.00 C ATOM 888 C TYR A 57 -10.930 8.317 8.296 1.00 0.00 C ATOM 889 O TYR A 57 -10.780 7.595 9.282 1.00 0.00 O ATOM 890 CB TYR A 57 -8.962 7.251 7.191 1.00 0.00 C ATOM 891 CG TYR A 57 -8.207 6.962 5.915 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.798 6.232 4.891 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.909 7.420 5.730 1.00 0.00 C ATOM 894 CE1 TYR A 57 -8.116 5.966 3.720 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.220 7.157 4.559 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.827 6.430 3.560 1.00 0.00 C ATOM 897 OH TYR A 57 -6.143 6.166 2.394 1.00 0.00 O ATOM 0 H TYR A 57 -9.262 9.688 6.378 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.966 7.288 6.427 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.340 7.866 7.841 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.144 6.314 7.717 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.807 5.867 5.013 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.430 7.990 6.512 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.590 5.397 2.933 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.211 7.520 4.430 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.183 6.112 2.583 1.00 0.00 H new ATOM 907 N ARG A 58 -11.650 9.436 8.326 1.00 0.00 N ATOM 908 CA ARG A 58 -12.310 9.886 9.543 1.00 0.00 C ATOM 909 C ARG A 58 -13.820 9.668 9.451 1.00 0.00 C ATOM 910 O ARG A 58 -14.400 9.700 8.363 1.00 0.00 O ATOM 911 CB ARG A 58 -12.010 11.365 9.799 1.00 0.00 C ATOM 912 CG ARG A 58 -11.130 11.603 11.015 1.00 0.00 C ATOM 913 CD ARG A 58 -10.610 13.032 11.055 1.00 0.00 C ATOM 914 NE ARG A 58 -10.050 13.373 12.357 1.00 0.00 N ATOM 915 CZ ARG A 58 -8.890 12.900 12.807 1.00 0.00 C ATOM 916 NH1 ARG A 58 -8.173 12.063 12.066 1.00 0.00 N ATOM 917 NH2 ARG A 58 -8.445 13.264 14.002 1.00 0.00 N ATOM 0 H ARG A 58 -11.790 10.046 7.520 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.923 9.298 10.376 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.523 11.786 8.920 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.950 11.901 9.930 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.697 11.395 11.922 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.290 10.909 10.999 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.847 13.162 10.287 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.422 13.720 10.818 1.00 0.00 H new ATOM 0 HE ARG A 58 -10.576 14.009 12.956 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -8.510 11.779 11.146 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.285 11.704 12.417 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.992 13.906 14.576 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.556 12.902 14.347 1.00 0.00 H new