USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 144:sc= -0.652 USER MOD Set 1.2: A 35 CYS SG : rot 50:sc= 0.366 USER MOD Set 1.3: A 48 HIS : no HE2:sc= -0.0976 X(o=-1.6,f=-1.7) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -1.17 K(o=-1.6,f=-5.4) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -5.29! C(o=-8.8!,f=-9.8!) USER MOD Set 2.2: A 38 SER OG : rot -165:sc= -3.48! USER MOD Set 3.1: A 18 LYS NZ :NH3+ -122:sc= -0.983 (180deg=-2.69!) USER MOD Set 3.2: A 19 LYS NZ :NH3+ -172:sc= 0 (180deg=0) USER MOD Set 4.1: A 4 CYS SG : rot 110:sc= 0.176 USER MOD Set 4.2: A 7 CYS SG : rot 71:sc= 0.126 USER MOD Set 4.3: A 20 HIS :FLIP no HD1:sc= -1.99 F(o=-2.5!,f=-1.6) USER MOD Set 4.4: A 24 HIS : no HE2:sc= 0.0684 K(o=-1.6,f=-4.3) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 155:sc= -0.131 (180deg=-0.797) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.532 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0465 USER MOD Single : A 25 THR OG1 : rot -101:sc= 0.129 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= 0.684 F(o=-0.61,f=0.68) USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.367 (180deg=-1.47!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 152:sc= -0.547 (180deg=-1.35) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0842 F(o=-1,f=-0.084) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00498 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -165:sc= -0.0014 (180deg=-0.109) USER MOD Single : A 55 SER OG : rot -93:sc= 0.0228 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.199 -2.398 -9.758 1.00 0.00 N ATOM 26 CA TYR A 2 -12.275 -1.755 -8.961 1.00 0.00 C ATOM 27 C TYR A 2 -13.620 -2.424 -9.210 1.00 0.00 C ATOM 28 O TYR A 2 -14.527 -1.821 -9.755 1.00 0.00 O ATOM 29 CB TYR A 2 -12.386 -0.288 -9.374 1.00 0.00 C ATOM 30 CG TYR A 2 -11.032 0.397 -9.197 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.624 0.821 -7.951 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.204 0.608 -10.281 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.407 1.449 -7.789 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.987 1.235 -10.119 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.578 1.661 -8.871 1.00 0.00 C ATOM 36 OH TYR A 2 -7.360 2.288 -8.710 1.00 0.00 O ATOM 0 HA TYR A 2 -12.023 -1.851 -7.905 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.709 -0.215 -10.413 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.141 0.215 -8.770 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.262 0.660 -7.095 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.512 0.280 -11.263 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.100 1.778 -6.807 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.348 1.394 -10.975 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.908 2.352 -9.577 1.00 0.00 H new ATOM 46 N ILE A 3 -13.720 -3.660 -8.808 1.00 0.00 N ATOM 47 CA ILE A 3 -14.991 -4.405 -9.003 1.00 0.00 C ATOM 48 C ILE A 3 -15.352 -5.136 -7.723 1.00 0.00 C ATOM 49 O ILE A 3 -14.715 -6.106 -7.366 1.00 0.00 O ATOM 50 CB ILE A 3 -14.787 -5.431 -10.121 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.042 -4.789 -11.283 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.164 -5.897 -10.620 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.946 -5.792 -12.435 1.00 0.00 C ATOM 0 H ILE A 3 -12.974 -4.186 -8.352 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.791 -3.712 -9.263 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.210 -6.273 -9.739 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.562 -3.889 -11.611 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.045 -4.484 -10.967 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.034 -6.629 -11.417 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.715 -6.352 -9.797 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.722 -5.041 -11.001 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.413 -5.337 -13.270 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.408 -6.679 -12.101 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.949 -6.075 -12.755 1.00 0.00 H new ATOM 65 N CYS A 4 -16.368 -4.667 -7.043 1.00 0.00 N ATOM 66 CA CYS A 4 -16.745 -5.356 -5.789 1.00 0.00 C ATOM 67 C CYS A 4 -17.105 -6.807 -6.052 1.00 0.00 C ATOM 68 O CYS A 4 -18.143 -7.105 -6.610 1.00 0.00 O ATOM 69 CB CYS A 4 -17.952 -4.668 -5.148 1.00 0.00 C ATOM 70 SG CYS A 4 -18.634 -5.481 -3.686 1.00 0.00 S ATOM 0 H CYS A 4 -16.935 -3.858 -7.299 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.886 -5.311 -5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.665 -3.652 -4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.740 -4.587 -5.896 1.00 0.00 H new ATOM 0 HG CYS A 4 -18.381 -4.763 -2.632 1.00 0.00 H new ATOM 75 N GLU A 5 -16.237 -7.684 -5.644 1.00 0.00 N ATOM 76 CA GLU A 5 -16.499 -9.126 -5.854 1.00 0.00 C ATOM 77 C GLU A 5 -17.797 -9.560 -5.174 1.00 0.00 C ATOM 78 O GLU A 5 -18.364 -10.578 -5.514 1.00 0.00 O ATOM 79 CB GLU A 5 -15.336 -9.926 -5.248 1.00 0.00 C ATOM 80 CG GLU A 5 -14.155 -9.922 -6.221 1.00 0.00 C ATOM 81 CD GLU A 5 -12.881 -10.323 -5.473 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.994 -11.217 -4.651 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.867 -9.712 -5.767 1.00 0.00 O ATOM 0 H GLU A 5 -15.359 -7.463 -5.175 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.591 -9.311 -6.924 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.038 -9.490 -4.295 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.651 -10.950 -5.045 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.342 -10.615 -7.041 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.035 -8.932 -6.662 1.00 0.00 H new ATOM 90 N GLU A 6 -18.244 -8.783 -4.221 1.00 0.00 N ATOM 91 CA GLU A 6 -19.493 -9.144 -3.522 1.00 0.00 C ATOM 92 C GLU A 6 -20.711 -8.745 -4.345 1.00 0.00 C ATOM 93 O GLU A 6 -21.463 -9.589 -4.792 1.00 0.00 O ATOM 94 CB GLU A 6 -19.528 -8.404 -2.179 1.00 0.00 C ATOM 95 CG GLU A 6 -20.448 -9.153 -1.213 1.00 0.00 C ATOM 96 CD GLU A 6 -19.725 -10.391 -0.679 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.863 -11.418 -1.322 1.00 0.00 O ATOM 98 OE2 GLU A 6 -19.076 -10.239 0.343 1.00 0.00 O ATOM 0 H GLU A 6 -17.796 -7.923 -3.905 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.519 -10.223 -3.371 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.523 -8.335 -1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.885 -7.384 -2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.735 -8.501 -0.388 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.367 -9.446 -1.722 1.00 0.00 H new ATOM 105 N CYS A 7 -20.891 -7.464 -4.533 1.00 0.00 N ATOM 106 CA CYS A 7 -22.060 -7.010 -5.329 1.00 0.00 C ATOM 107 C CYS A 7 -21.764 -7.127 -6.814 1.00 0.00 C ATOM 108 O CYS A 7 -22.496 -7.758 -7.551 1.00 0.00 O ATOM 109 CB CYS A 7 -22.342 -5.536 -5.023 1.00 0.00 C ATOM 110 SG CYS A 7 -22.369 -5.029 -3.307 1.00 0.00 S ATOM 0 H CYS A 7 -20.287 -6.725 -4.174 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.916 -7.632 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.590 -4.938 -5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.307 -5.282 -5.462 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.160 -5.046 -2.830 1.00 0.00 H new ATOM 115 N GLY A 8 -20.683 -6.507 -7.218 1.00 0.00 N ATOM 116 CA GLY A 8 -20.287 -6.547 -8.655 1.00 0.00 C ATOM 117 C GLY A 8 -20.287 -5.133 -9.241 1.00 0.00 C ATOM 118 O GLY A 8 -20.309 -4.958 -10.442 1.00 0.00 O ATOM 0 H GLY A 8 -20.058 -5.975 -6.612 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.296 -6.990 -8.755 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.977 -7.180 -9.213 1.00 0.00 H new ATOM 122 N ILE A 9 -20.261 -4.150 -8.377 1.00 0.00 N ATOM 123 CA ILE A 9 -20.258 -2.757 -8.870 1.00 0.00 C ATOM 124 C ILE A 9 -19.017 -2.477 -9.710 1.00 0.00 C ATOM 125 O ILE A 9 -17.908 -2.762 -9.297 1.00 0.00 O ATOM 126 CB ILE A 9 -20.283 -1.801 -7.666 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.771 -0.430 -8.116 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.857 -1.648 -7.098 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.297 -0.380 -8.019 1.00 0.00 C ATOM 0 H ILE A 9 -20.242 -4.258 -7.363 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.138 -2.605 -9.495 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.949 -2.206 -6.904 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.330 0.348 -7.493 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.454 -0.237 -9.141 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.876 -0.970 -6.245 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.486 -2.622 -6.779 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.200 -1.244 -7.868 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.650 0.600 -8.340 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.728 -1.149 -8.660 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.602 -0.555 -6.987 1.00 0.00 H new ATOM 141 N ARG A 10 -19.231 -1.930 -10.879 1.00 0.00 N ATOM 142 CA ARG A 10 -18.084 -1.619 -11.768 1.00 0.00 C ATOM 143 C ARG A 10 -17.707 -0.145 -11.668 1.00 0.00 C ATOM 144 O ARG A 10 -18.205 0.672 -12.418 1.00 0.00 O ATOM 145 CB ARG A 10 -18.507 -1.917 -13.209 1.00 0.00 C ATOM 146 CG ARG A 10 -17.327 -1.633 -14.147 1.00 0.00 C ATOM 147 CD ARG A 10 -17.142 -2.809 -15.115 1.00 0.00 C ATOM 148 NE ARG A 10 -18.337 -2.906 -16.000 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.171 -3.003 -17.293 1.00 0.00 C ATOM 150 NH1 ARG A 10 -18.003 -4.186 -17.820 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.180 -1.915 -18.016 1.00 0.00 N ATOM 0 H ARG A 10 -20.149 -1.688 -11.251 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.225 -2.221 -11.472 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.819 -2.957 -13.302 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.363 -1.301 -13.485 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.507 -0.714 -14.706 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.417 -1.480 -13.567 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.242 -2.666 -15.713 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.010 -3.737 -14.558 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.276 -2.897 -15.601 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.003 -5.014 -17.225 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.872 -4.282 -18.827 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.315 -1.008 -17.570 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.052 -1.973 -19.026 1.00 0.00 H new ATOM 178 N LYS A 12 -14.657 1.718 -12.203 1.00 0.00 N ATOM 179 CA LYS A 12 -13.255 1.865 -12.671 1.00 0.00 C ATOM 180 C LYS A 12 -12.478 2.910 -11.868 1.00 0.00 C ATOM 181 O LYS A 12 -11.273 2.815 -11.743 1.00 0.00 O ATOM 182 CB LYS A 12 -13.291 2.313 -14.139 1.00 0.00 C ATOM 183 CG LYS A 12 -13.595 1.106 -15.027 1.00 0.00 C ATOM 184 CD LYS A 12 -14.199 1.591 -16.346 1.00 0.00 C ATOM 185 CE LYS A 12 -13.196 2.507 -17.051 1.00 0.00 C ATOM 186 NZ LYS A 12 -11.846 1.877 -17.085 1.00 0.00 N ATOM 0 HA LYS A 12 -12.752 0.906 -12.544 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.051 3.082 -14.278 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.335 2.755 -14.420 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.683 0.540 -15.217 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.288 0.433 -14.522 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.443 0.741 -16.983 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.130 2.127 -16.159 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.534 2.712 -18.067 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.144 3.465 -16.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.304 2.261 -17.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.345 2.082 -16.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.946 0.848 -17.197 1.00 0.00 H new ATOM 200 N LYS A 13 -13.171 3.885 -11.339 1.00 0.00 N ATOM 201 CA LYS A 13 -12.462 4.931 -10.549 1.00 0.00 C ATOM 202 C LYS A 13 -12.469 4.598 -9.033 1.00 0.00 C ATOM 203 O LYS A 13 -13.398 3.984 -8.546 1.00 0.00 O ATOM 204 CB LYS A 13 -13.200 6.262 -10.768 1.00 0.00 C ATOM 205 CG LYS A 13 -13.053 6.674 -12.237 1.00 0.00 C ATOM 206 CD LYS A 13 -13.985 7.859 -12.533 1.00 0.00 C ATOM 207 CE LYS A 13 -13.534 9.089 -11.732 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.635 10.318 -12.569 1.00 0.00 N ATOM 0 H LYS A 13 -14.181 4.001 -11.418 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.424 4.986 -10.878 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.254 6.156 -10.510 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.788 7.033 -10.117 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.019 6.949 -12.447 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.297 5.834 -12.887 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.974 8.084 -13.599 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.011 7.600 -12.272 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.151 9.197 -10.840 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.506 8.954 -11.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.327 11.142 -12.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.028 10.218 -13.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.621 10.453 -12.870 1.00 0.00 H new ATOM 222 N PRO A 14 -11.420 5.012 -8.304 1.00 0.00 N ATOM 223 CA PRO A 14 -11.339 4.745 -6.860 1.00 0.00 C ATOM 224 C PRO A 14 -12.472 5.421 -6.096 1.00 0.00 C ATOM 225 O PRO A 14 -13.350 4.761 -5.596 1.00 0.00 O ATOM 226 CB PRO A 14 -9.995 5.364 -6.417 1.00 0.00 C ATOM 227 CG PRO A 14 -9.414 6.131 -7.636 1.00 0.00 C ATOM 228 CD PRO A 14 -10.262 5.747 -8.857 1.00 0.00 C ATOM 0 HA PRO A 14 -11.414 3.677 -6.658 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.142 6.039 -5.574 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.305 4.588 -6.087 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.449 7.207 -7.466 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.368 5.867 -7.795 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.583 6.631 -9.408 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.696 5.126 -9.551 1.00 0.00 H new ATOM 236 N SER A 15 -12.418 6.735 -6.029 1.00 0.00 N ATOM 237 CA SER A 15 -13.480 7.498 -5.302 1.00 0.00 C ATOM 238 C SER A 15 -14.832 6.797 -5.378 1.00 0.00 C ATOM 239 O SER A 15 -15.515 6.651 -4.384 1.00 0.00 O ATOM 240 CB SER A 15 -13.607 8.884 -5.951 1.00 0.00 C ATOM 241 OG SER A 15 -14.011 8.609 -7.284 1.00 0.00 O ATOM 0 H SER A 15 -11.684 7.307 -6.447 1.00 0.00 H new ATOM 0 HA SER A 15 -13.196 7.572 -4.252 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.340 9.501 -5.432 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.661 9.424 -5.925 1.00 0.00 H new ATOM 0 HG SER A 15 -14.118 9.451 -7.774 1.00 0.00 H new ATOM 247 N MET A 16 -15.191 6.369 -6.555 1.00 0.00 N ATOM 248 CA MET A 16 -16.490 5.677 -6.706 1.00 0.00 C ATOM 249 C MET A 16 -16.463 4.332 -5.976 1.00 0.00 C ATOM 250 O MET A 16 -17.354 4.024 -5.207 1.00 0.00 O ATOM 251 CB MET A 16 -16.741 5.449 -8.201 1.00 0.00 C ATOM 252 CG MET A 16 -17.268 6.746 -8.819 1.00 0.00 C ATOM 253 SD MET A 16 -17.596 6.747 -10.600 1.00 0.00 S ATOM 254 CE MET A 16 -18.779 8.118 -10.614 1.00 0.00 C ATOM 0 H MET A 16 -14.643 6.469 -7.410 1.00 0.00 H new ATOM 0 HA MET A 16 -17.285 6.285 -6.275 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.819 5.143 -8.696 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.461 4.644 -8.344 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.192 7.012 -8.306 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.548 7.536 -8.609 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.119 8.295 -11.634 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.633 7.868 -9.985 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.298 9.018 -10.231 1.00 0.00 H new ATOM 264 N LEU A 17 -15.439 3.553 -6.228 1.00 0.00 N ATOM 265 CA LEU A 17 -15.347 2.230 -5.550 1.00 0.00 C ATOM 266 C LEU A 17 -15.065 2.456 -4.067 1.00 0.00 C ATOM 267 O LEU A 17 -15.823 2.027 -3.222 1.00 0.00 O ATOM 268 CB LEU A 17 -14.181 1.432 -6.205 1.00 0.00 C ATOM 269 CG LEU A 17 -14.241 -0.105 -5.885 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.527 -0.350 -4.410 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.327 -0.809 -6.716 1.00 0.00 C ATOM 0 H LEU A 17 -14.674 3.775 -6.866 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.277 1.671 -5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.210 1.575 -7.285 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.230 1.834 -5.856 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.264 -0.515 -6.142 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.563 -1.423 -4.220 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.738 0.100 -3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.485 0.097 -4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.342 -1.871 -6.470 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.299 -0.371 -6.490 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.111 -0.685 -7.777 1.00 0.00 H new ATOM 283 N LYS A 18 -13.971 3.131 -3.788 1.00 0.00 N ATOM 284 CA LYS A 18 -13.599 3.411 -2.370 1.00 0.00 C ATOM 285 C LYS A 18 -14.839 3.623 -1.506 1.00 0.00 C ATOM 286 O LYS A 18 -14.995 3.014 -0.470 1.00 0.00 O ATOM 287 CB LYS A 18 -12.768 4.702 -2.336 1.00 0.00 C ATOM 288 CG LYS A 18 -11.382 4.430 -2.931 1.00 0.00 C ATOM 289 CD LYS A 18 -10.554 5.722 -2.905 1.00 0.00 C ATOM 290 CE LYS A 18 -10.351 6.175 -1.454 1.00 0.00 C ATOM 291 NZ LYS A 18 -11.436 7.114 -1.050 1.00 0.00 N ATOM 0 H LYS A 18 -13.323 3.498 -4.485 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.040 2.560 -1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.271 5.487 -2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.672 5.059 -1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.877 3.650 -2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.478 4.067 -3.954 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.589 5.557 -3.383 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.061 6.502 -3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.345 5.309 -0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.381 6.662 -1.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.019 8.018 -0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.071 7.278 -1.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.976 6.702 -0.262 1.00 0.00 H new ATOM 305 N LYS A 19 -15.700 4.487 -1.948 1.00 0.00 N ATOM 306 CA LYS A 19 -16.920 4.742 -1.167 1.00 0.00 C ATOM 307 C LYS A 19 -17.811 3.507 -1.153 1.00 0.00 C ATOM 308 O LYS A 19 -18.382 3.160 -0.141 1.00 0.00 O ATOM 309 CB LYS A 19 -17.685 5.900 -1.822 1.00 0.00 C ATOM 310 CG LYS A 19 -17.312 7.210 -1.123 1.00 0.00 C ATOM 311 CD LYS A 19 -15.792 7.382 -1.151 1.00 0.00 C ATOM 312 CE LYS A 19 -15.456 8.874 -1.219 1.00 0.00 C ATOM 313 NZ LYS A 19 -13.994 9.089 -1.035 1.00 0.00 N ATOM 0 H LYS A 19 -15.608 5.022 -2.812 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.645 4.990 -0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.442 5.958 -2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.759 5.729 -1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.794 8.051 -1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.670 7.201 -0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.347 6.937 -0.261 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.371 6.862 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.771 9.280 -2.180 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.008 9.413 -0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.801 10.107 -0.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.677 8.602 -0.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.481 8.708 -1.856 1.00 0.00 H new ATOM 327 N HIS A 20 -17.894 2.847 -2.274 1.00 0.00 N ATOM 328 CA HIS A 20 -18.743 1.639 -2.335 1.00 0.00 C ATOM 329 C HIS A 20 -18.240 0.559 -1.389 1.00 0.00 C ATOM 330 O HIS A 20 -18.998 0.017 -0.609 1.00 0.00 O ATOM 331 CB HIS A 20 -18.708 1.075 -3.762 1.00 0.00 C ATOM 332 CG HIS A 20 -19.487 -0.226 -3.787 1.00 0.00 C ATOM 333 ND1 HIS A 20 -19.162 -1.433 -3.211 1.00 0.00 N flip ATOM 334 CD2 HIS A 20 -20.636 -0.399 -4.319 1.00 0.00 C flip ATOM 335 CE1 HIS A 20 -20.171 -2.277 -3.426 1.00 0.00 C flip ATOM 336 NE2 HIS A 20 -21.053 -1.591 -4.118 1.00 0.00 N flip ATOM 0 H HIS A 20 -17.414 3.093 -3.140 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.755 1.922 -2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.142 1.789 -4.462 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.678 0.906 -4.077 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -21.180 0.358 -4.864 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -20.247 -3.304 -3.101 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -21.945 -1.958 -4.449 1.00 0.00 H new ATOM 344 N ILE A 21 -16.968 0.258 -1.462 1.00 0.00 N ATOM 345 CA ILE A 21 -16.439 -0.792 -0.560 1.00 0.00 C ATOM 346 C ILE A 21 -16.726 -0.448 0.896 1.00 0.00 C ATOM 347 O ILE A 21 -16.898 -1.325 1.719 1.00 0.00 O ATOM 348 CB ILE A 21 -14.915 -0.953 -0.778 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.510 -2.406 -0.515 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.145 -0.073 0.227 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.081 -3.320 -1.609 1.00 0.00 C ATOM 0 H ILE A 21 -16.291 0.686 -2.094 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.937 -1.733 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.681 -0.662 -1.802 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.424 -2.490 -0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.876 -2.723 0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.073 -0.191 0.068 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.420 0.972 0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.396 -0.376 1.243 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.787 -4.351 -1.412 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.169 -3.247 -1.613 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.693 -3.011 -2.580 1.00 0.00 H new ATOM 363 N ARG A 22 -16.796 0.822 1.191 1.00 0.00 N ATOM 364 CA ARG A 22 -17.073 1.210 2.591 1.00 0.00 C ATOM 365 C ARG A 22 -18.510 0.884 2.962 1.00 0.00 C ATOM 366 O ARG A 22 -18.776 0.428 4.046 1.00 0.00 O ATOM 367 CB ARG A 22 -16.837 2.721 2.742 1.00 0.00 C ATOM 368 CG ARG A 22 -15.334 2.974 2.882 1.00 0.00 C ATOM 369 CD ARG A 22 -15.080 4.478 3.005 1.00 0.00 C ATOM 370 NE ARG A 22 -13.757 4.690 3.660 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.945 5.596 3.188 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.520 5.485 1.958 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.581 6.581 3.964 1.00 0.00 N ATOM 0 H ARG A 22 -16.675 1.591 0.532 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.409 0.655 3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.230 3.253 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.367 3.100 3.616 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.947 2.456 3.760 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.805 2.574 2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.093 4.945 2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.871 4.948 3.590 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.489 4.131 4.470 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.823 4.699 1.383 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.885 6.184 1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.931 6.632 4.921 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.947 7.299 3.613 1.00 0.00 H new ATOM 387 N THR A 23 -19.410 1.098 2.046 1.00 0.00 N ATOM 388 CA THR A 23 -20.833 0.801 2.346 1.00 0.00 C ATOM 389 C THR A 23 -20.974 -0.556 3.017 1.00 0.00 C ATOM 390 O THR A 23 -21.932 -0.803 3.721 1.00 0.00 O ATOM 391 CB THR A 23 -21.622 0.792 1.036 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.148 1.909 0.308 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.103 1.098 1.293 1.00 0.00 C ATOM 0 H THR A 23 -19.223 1.462 1.112 1.00 0.00 H new ATOM 0 HA THR A 23 -21.216 1.565 3.022 1.00 0.00 H new ATOM 0 HB THR A 23 -21.511 -0.173 0.542 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.616 1.962 -0.552 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.646 1.087 0.348 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.520 0.344 1.960 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.197 2.081 1.754 1.00 0.00 H new ATOM 401 N HIS A 24 -20.020 -1.418 2.789 1.00 0.00 N ATOM 402 CA HIS A 24 -20.106 -2.760 3.421 1.00 0.00 C ATOM 403 C HIS A 24 -19.631 -2.681 4.867 1.00 0.00 C ATOM 404 O HIS A 24 -19.281 -3.677 5.468 1.00 0.00 O ATOM 405 CB HIS A 24 -19.203 -3.738 2.651 1.00 0.00 C ATOM 406 CG HIS A 24 -19.851 -4.084 1.306 1.00 0.00 C ATOM 407 ND1 HIS A 24 -20.925 -4.768 1.152 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.443 -3.761 0.022 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.210 -4.892 -0.093 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.322 -4.283 -0.830 1.00 0.00 N ATOM 0 H HIS A 24 -19.201 -1.254 2.204 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.140 -3.105 3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.221 -3.292 2.490 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.049 -4.645 3.236 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.477 -5.160 1.915 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.567 -3.187 -0.241 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.066 -5.426 -0.478 1.00 0.00 H new ATOM 418 N THR A 25 -19.627 -1.484 5.395 1.00 0.00 N ATOM 419 CA THR A 25 -19.184 -1.297 6.794 1.00 0.00 C ATOM 420 C THR A 25 -20.374 -1.313 7.734 1.00 0.00 C ATOM 421 O THR A 25 -20.934 -2.351 8.024 1.00 0.00 O ATOM 422 CB THR A 25 -18.509 0.076 6.898 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.361 0.963 6.212 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.193 0.107 6.110 1.00 0.00 C ATOM 0 H THR A 25 -19.913 -0.633 4.912 1.00 0.00 H new ATOM 0 HA THR A 25 -18.501 -2.101 7.068 1.00 0.00 H new ATOM 0 HB THR A 25 -18.325 0.316 7.945 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.000 1.137 5.318 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.737 1.093 6.202 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.513 -0.646 6.508 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.393 -0.104 5.059 1.00 0.00 H new ATOM 432 N ASP A 26 -20.740 -0.152 8.189 1.00 0.00 N ATOM 433 CA ASP A 26 -21.889 -0.052 9.110 1.00 0.00 C ATOM 434 C ASP A 26 -22.624 1.252 8.862 1.00 0.00 C ATOM 435 O ASP A 26 -23.278 1.789 9.734 1.00 0.00 O ATOM 436 CB ASP A 26 -21.369 -0.077 10.555 1.00 0.00 C ATOM 437 CG ASP A 26 -20.998 -1.513 10.933 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.890 -2.341 10.853 1.00 0.00 O ATOM 439 OD2 ASP A 26 -19.843 -1.701 11.279 1.00 0.00 O ATOM 0 H ASP A 26 -20.288 0.733 7.959 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.570 -0.887 8.945 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.500 0.573 10.652 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.131 0.305 11.235 1.00 0.00 H new ATOM 444 N VAL A 27 -22.493 1.728 7.661 1.00 0.00 N ATOM 445 CA VAL A 27 -23.157 2.997 7.282 1.00 0.00 C ATOM 446 C VAL A 27 -24.470 2.717 6.545 1.00 0.00 C ATOM 447 O VAL A 27 -24.783 3.337 5.551 1.00 0.00 O ATOM 448 CB VAL A 27 -22.192 3.766 6.367 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.813 2.886 5.176 1.00 0.00 C ATOM 450 CG2 VAL A 27 -22.864 5.049 5.864 1.00 0.00 C ATOM 0 H VAL A 27 -21.949 1.287 6.919 1.00 0.00 H new ATOM 0 HA VAL A 27 -23.394 3.581 8.171 1.00 0.00 H new ATOM 0 HB VAL A 27 -21.295 4.028 6.928 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -21.128 3.430 4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.329 1.978 5.534 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.711 2.622 4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -22.175 5.590 5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -23.764 4.793 5.304 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -23.132 5.677 6.714 1.00 0.00 H new ATOM 460 N ARG A 28 -25.200 1.775 7.066 1.00 0.00 N ATOM 461 CA ARG A 28 -26.502 1.392 6.462 1.00 0.00 C ATOM 462 C ARG A 28 -27.644 1.562 7.497 1.00 0.00 C ATOM 463 O ARG A 28 -28.000 0.622 8.174 1.00 0.00 O ATOM 464 CB ARG A 28 -26.408 -0.095 6.089 1.00 0.00 C ATOM 465 CG ARG A 28 -25.469 -0.266 4.888 1.00 0.00 C ATOM 466 CD ARG A 28 -24.986 -1.719 4.830 1.00 0.00 C ATOM 467 NE ARG A 28 -24.254 -2.038 6.090 1.00 0.00 N ATOM 468 CZ ARG A 28 -23.843 -3.259 6.303 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.175 -4.193 5.455 1.00 0.00 N ATOM 470 NH2 ARG A 28 -23.115 -3.505 7.359 1.00 0.00 N ATOM 0 H ARG A 28 -24.945 1.245 7.899 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.712 2.018 5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.038 -0.670 6.938 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.398 -0.483 5.848 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.988 -0.005 3.965 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.618 0.410 4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -25.834 -2.393 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -24.334 -1.865 3.969 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.076 -1.308 6.780 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.747 -3.964 4.642 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -23.863 -5.152 5.605 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -22.876 -2.749 8.001 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -22.785 -4.453 7.541 1.00 0.00 H new ATOM 484 N PRO A 29 -28.191 2.771 7.612 1.00 0.00 N ATOM 485 CA PRO A 29 -29.281 3.034 8.569 1.00 0.00 C ATOM 486 C PRO A 29 -30.572 2.271 8.239 1.00 0.00 C ATOM 487 O PRO A 29 -31.649 2.702 8.605 1.00 0.00 O ATOM 488 CB PRO A 29 -29.541 4.551 8.463 1.00 0.00 C ATOM 489 CG PRO A 29 -28.531 5.129 7.433 1.00 0.00 C ATOM 490 CD PRO A 29 -27.749 3.946 6.841 1.00 0.00 C ATOM 0 HA PRO A 29 -28.992 2.704 9.567 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -30.565 4.743 8.144 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -29.415 5.030 9.434 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -29.054 5.675 6.648 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -27.854 5.834 7.914 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -27.962 3.824 5.779 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -26.674 4.098 6.935 1.00 0.00 H new ATOM 498 N TYR A 30 -30.445 1.158 7.556 1.00 0.00 N ATOM 499 CA TYR A 30 -31.660 0.361 7.202 1.00 0.00 C ATOM 500 C TYR A 30 -31.444 -1.114 7.540 1.00 0.00 C ATOM 501 O TYR A 30 -31.200 -1.921 6.671 1.00 0.00 O ATOM 502 CB TYR A 30 -31.909 0.487 5.688 1.00 0.00 C ATOM 503 CG TYR A 30 -32.254 1.940 5.336 1.00 0.00 C ATOM 504 CD1 TYR A 30 -33.418 2.517 5.802 1.00 0.00 C ATOM 505 CD2 TYR A 30 -31.411 2.690 4.537 1.00 0.00 C ATOM 506 CE1 TYR A 30 -33.736 3.821 5.472 1.00 0.00 C ATOM 507 CE2 TYR A 30 -31.730 3.992 4.209 1.00 0.00 C ATOM 508 CZ TYR A 30 -32.893 4.567 4.674 1.00 0.00 C ATOM 509 OH TYR A 30 -33.210 5.870 4.348 1.00 0.00 O ATOM 0 H TYR A 30 -29.559 0.770 7.231 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.512 0.738 7.768 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -31.023 0.170 5.137 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.723 -0.172 5.388 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -34.086 1.945 6.429 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -30.495 2.253 4.167 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -34.651 4.259 5.842 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -31.063 4.565 3.583 1.00 0.00 H new ATOM 0 HH TYR A 30 -32.505 6.246 3.780 1.00 0.00 H new ATOM 519 N HIS A 31 -31.538 -1.436 8.806 1.00 0.00 N ATOM 520 CA HIS A 31 -31.339 -2.854 9.218 1.00 0.00 C ATOM 521 C HIS A 31 -32.663 -3.603 9.317 1.00 0.00 C ATOM 522 O HIS A 31 -33.653 -3.058 9.760 1.00 0.00 O ATOM 523 CB HIS A 31 -30.677 -2.864 10.601 1.00 0.00 C ATOM 524 CG HIS A 31 -29.362 -2.085 10.541 1.00 0.00 C ATOM 525 ND1 HIS A 31 -28.233 -2.565 10.790 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.135 -0.759 10.225 1.00 0.00 C ATOM 527 CE1 HIS A 31 -27.321 -1.688 10.667 1.00 0.00 C ATOM 528 NE2 HIS A 31 -27.806 -0.502 10.307 1.00 0.00 N ATOM 0 H HIS A 31 -31.742 -0.784 9.563 1.00 0.00 H new ATOM 0 HA HIS A 31 -30.720 -3.347 8.468 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -31.344 -2.417 11.339 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -30.491 -3.890 10.920 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.896 -0.041 9.955 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -26.272 -1.883 10.835 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.308 0.372 10.137 1.00 0.00 H new ATOM 536 N CYS A 32 -32.658 -4.846 8.899 1.00 0.00 N ATOM 537 CA CYS A 32 -33.910 -5.636 8.967 1.00 0.00 C ATOM 538 C CYS A 32 -34.334 -5.825 10.419 1.00 0.00 C ATOM 539 O CYS A 32 -33.509 -6.047 11.283 1.00 0.00 O ATOM 540 CB CYS A 32 -33.657 -7.025 8.349 1.00 0.00 C ATOM 541 SG CYS A 32 -34.844 -8.332 8.772 1.00 0.00 S ATOM 0 H CYS A 32 -31.848 -5.336 8.519 1.00 0.00 H new ATOM 0 HA CYS A 32 -34.694 -5.108 8.424 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -33.641 -6.917 7.264 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -32.664 -7.356 8.651 1.00 0.00 H new ATOM 0 HG CYS A 32 -35.025 -9.104 7.742 1.00 0.00 H new ATOM 546 N THR A 33 -35.612 -5.732 10.666 1.00 0.00 N ATOM 547 CA THR A 33 -36.093 -5.907 12.060 1.00 0.00 C ATOM 548 C THR A 33 -35.781 -7.313 12.564 1.00 0.00 C ATOM 549 O THR A 33 -35.706 -7.547 13.754 1.00 0.00 O ATOM 550 CB THR A 33 -37.610 -5.701 12.079 1.00 0.00 C ATOM 551 OG1 THR A 33 -37.796 -4.300 12.100 1.00 0.00 O ATOM 552 CG2 THR A 33 -38.211 -6.189 13.405 1.00 0.00 C ATOM 0 H THR A 33 -36.334 -5.545 9.970 1.00 0.00 H new ATOM 0 HA THR A 33 -35.593 -5.184 12.704 1.00 0.00 H new ATOM 0 HB THR A 33 -38.064 -6.224 11.238 1.00 0.00 H new ATOM 0 HG1 THR A 33 -38.755 -4.097 12.111 1.00 0.00 H new ATOM 0 HG21 THR A 33 -39.290 -6.032 13.395 1.00 0.00 H new ATOM 0 HG22 THR A 33 -38.000 -7.251 13.531 1.00 0.00 H new ATOM 0 HG23 THR A 33 -37.771 -5.631 14.231 1.00 0.00 H new ATOM 560 N TYR A 34 -35.604 -8.222 11.640 1.00 0.00 N ATOM 561 CA TYR A 34 -35.293 -9.624 12.031 1.00 0.00 C ATOM 562 C TYR A 34 -33.805 -9.917 11.875 1.00 0.00 C ATOM 563 O TYR A 34 -33.084 -10.003 12.848 1.00 0.00 O ATOM 564 CB TYR A 34 -36.084 -10.570 11.114 1.00 0.00 C ATOM 565 CG TYR A 34 -37.569 -10.205 11.172 1.00 0.00 C ATOM 566 CD1 TYR A 34 -38.040 -9.067 10.547 1.00 0.00 C ATOM 567 CD2 TYR A 34 -38.457 -11.009 11.855 1.00 0.00 C ATOM 568 CE1 TYR A 34 -39.379 -8.739 10.608 1.00 0.00 C ATOM 569 CE2 TYR A 34 -39.796 -10.681 11.914 1.00 0.00 C ATOM 570 CZ TYR A 34 -40.267 -9.544 11.292 1.00 0.00 C ATOM 571 OH TYR A 34 -41.607 -9.217 11.351 1.00 0.00 O ATOM 0 H TYR A 34 -35.662 -8.052 10.636 1.00 0.00 H new ATOM 0 HA TYR A 34 -35.567 -9.770 13.076 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -35.718 -10.493 10.090 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -35.939 -11.604 11.427 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -37.356 -8.430 10.007 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -38.102 -11.902 12.347 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -39.735 -7.845 10.117 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -40.481 -11.320 12.452 1.00 0.00 H new ATOM 0 HH TYR A 34 -42.086 -9.894 11.872 1.00 0.00 H new ATOM 581 N CYS A 35 -33.369 -10.067 10.653 1.00 0.00 N ATOM 582 CA CYS A 35 -31.927 -10.356 10.426 1.00 0.00 C ATOM 583 C CYS A 35 -31.055 -9.232 10.958 1.00 0.00 C ATOM 584 O CYS A 35 -31.524 -8.349 11.649 1.00 0.00 O ATOM 585 CB CYS A 35 -31.667 -10.464 8.913 1.00 0.00 C ATOM 586 SG CYS A 35 -32.800 -11.445 7.927 1.00 0.00 S ATOM 0 H CYS A 35 -33.943 -10.003 9.812 1.00 0.00 H new ATOM 0 HA CYS A 35 -31.684 -11.285 10.942 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -31.658 -9.454 8.504 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -30.666 -10.873 8.775 1.00 0.00 H new ATOM 0 HG CYS A 35 -34.023 -11.091 8.191 1.00 0.00 H new ATOM 591 N ASN A 36 -29.793 -9.298 10.619 1.00 0.00 N ATOM 592 CA ASN A 36 -28.839 -8.257 11.074 1.00 0.00 C ATOM 593 C ASN A 36 -28.258 -7.541 9.863 1.00 0.00 C ATOM 594 O ASN A 36 -27.449 -6.645 9.991 1.00 0.00 O ATOM 595 CB ASN A 36 -27.698 -8.936 11.850 1.00 0.00 C ATOM 596 CG ASN A 36 -27.031 -7.907 12.765 1.00 0.00 C ATOM 597 OD1 ASN A 36 -27.108 -8.065 14.059 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -26.434 -6.951 12.312 1.00 0.00 N flip ATOM 0 H ASN A 36 -29.385 -10.035 10.043 1.00 0.00 H new ATOM 0 HA ASN A 36 -29.352 -7.538 11.713 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -28.087 -9.767 12.439 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -26.967 -9.352 11.156 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -26.370 -6.821 11.302 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -25.997 -6.278 12.941 1.00 0.00 H new ATOM 605 N PHE A 37 -28.693 -7.959 8.699 1.00 0.00 N ATOM 606 CA PHE A 37 -28.190 -7.327 7.458 1.00 0.00 C ATOM 607 C PHE A 37 -28.835 -5.968 7.270 1.00 0.00 C ATOM 608 O PHE A 37 -29.903 -5.716 7.788 1.00 0.00 O ATOM 609 CB PHE A 37 -28.574 -8.221 6.269 1.00 0.00 C ATOM 610 CG PHE A 37 -27.583 -7.996 5.126 1.00 0.00 C ATOM 611 CD1 PHE A 37 -26.326 -8.573 5.162 1.00 0.00 C ATOM 612 CD2 PHE A 37 -27.934 -7.218 4.040 1.00 0.00 C ATOM 613 CE1 PHE A 37 -25.436 -8.372 4.127 1.00 0.00 C ATOM 614 CE2 PHE A 37 -27.044 -7.018 3.005 1.00 0.00 C ATOM 615 CZ PHE A 37 -25.796 -7.595 3.050 1.00 0.00 C ATOM 0 H PHE A 37 -29.372 -8.708 8.563 1.00 0.00 H new ATOM 0 HA PHE A 37 -27.108 -7.207 7.522 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -28.568 -9.269 6.570 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -29.587 -7.991 5.938 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -26.040 -9.184 6.005 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -28.913 -6.763 4.001 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -24.456 -8.825 4.162 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -27.327 -6.409 2.160 1.00 0.00 H new ATOM 0 HZ PHE A 37 -25.099 -7.438 2.240 1.00 0.00 H new ATOM 625 N SER A 38 -28.180 -5.111 6.539 1.00 0.00 N ATOM 626 CA SER A 38 -28.757 -3.772 6.322 1.00 0.00 C ATOM 627 C SER A 38 -28.424 -3.255 4.937 1.00 0.00 C ATOM 628 O SER A 38 -27.655 -3.859 4.213 1.00 0.00 O ATOM 629 CB SER A 38 -28.171 -2.820 7.362 1.00 0.00 C ATOM 630 OG SER A 38 -28.907 -1.625 7.187 1.00 0.00 O ATOM 0 H SER A 38 -27.281 -5.284 6.090 1.00 0.00 H new ATOM 0 HA SER A 38 -29.841 -3.833 6.415 1.00 0.00 H new ATOM 0 HB2 SER A 38 -28.284 -3.214 8.372 1.00 0.00 H new ATOM 0 HB3 SER A 38 -27.105 -2.659 7.200 1.00 0.00 H new ATOM 0 HG SER A 38 -28.448 -0.889 7.642 1.00 0.00 H new ATOM 636 N PHE A 39 -29.016 -2.143 4.596 1.00 0.00 N ATOM 637 CA PHE A 39 -28.764 -1.554 3.269 1.00 0.00 C ATOM 638 C PHE A 39 -28.516 -0.054 3.377 1.00 0.00 C ATOM 639 O PHE A 39 -28.874 0.572 4.351 1.00 0.00 O ATOM 640 CB PHE A 39 -30.012 -1.807 2.429 1.00 0.00 C ATOM 641 CG PHE A 39 -30.469 -3.248 2.679 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.190 -3.558 3.816 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.139 -4.262 1.796 1.00 0.00 C ATOM 644 CE1 PHE A 39 -31.572 -4.858 4.072 1.00 0.00 C ATOM 645 CE2 PHE A 39 -30.523 -5.565 2.055 1.00 0.00 C ATOM 646 CZ PHE A 39 -31.240 -5.860 3.194 1.00 0.00 C ATOM 0 H PHE A 39 -29.664 -1.622 5.187 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.879 -2.002 2.818 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.801 -1.105 2.699 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.797 -1.654 1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.457 -2.775 4.511 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.579 -4.034 0.901 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -32.134 -5.089 4.965 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -30.261 -6.352 1.364 1.00 0.00 H new ATOM 0 HZ PHE A 39 -31.540 -6.878 3.396 1.00 0.00 H new ATOM 656 N LYS A 40 -27.892 0.487 2.376 1.00 0.00 N ATOM 657 CA LYS A 40 -27.602 1.939 2.388 1.00 0.00 C ATOM 658 C LYS A 40 -28.797 2.735 1.874 1.00 0.00 C ATOM 659 O LYS A 40 -28.842 3.942 1.999 1.00 0.00 O ATOM 660 CB LYS A 40 -26.385 2.157 1.473 1.00 0.00 C ATOM 661 CG LYS A 40 -26.096 3.653 1.287 1.00 0.00 C ATOM 662 CD LYS A 40 -25.914 4.303 2.656 1.00 0.00 C ATOM 663 CE LYS A 40 -25.032 5.541 2.508 1.00 0.00 C ATOM 664 NZ LYS A 40 -25.230 6.162 1.169 1.00 0.00 N ATOM 0 H LYS A 40 -27.570 -0.015 1.549 1.00 0.00 H new ATOM 0 HA LYS A 40 -27.399 2.281 3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.511 1.665 1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.568 1.695 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -25.198 3.790 0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -26.916 4.130 0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -26.883 4.579 3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -25.458 3.597 3.350 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -25.272 6.262 3.289 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -23.985 5.267 2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -24.957 7.165 1.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -24.641 5.670 0.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -26.231 6.086 0.896 1.00 0.00 H new ATOM 678 N THR A 41 -29.759 2.037 1.328 1.00 0.00 N ATOM 679 CA THR A 41 -30.958 2.735 0.801 1.00 0.00 C ATOM 680 C THR A 41 -32.239 2.044 1.233 1.00 0.00 C ATOM 681 O THR A 41 -32.253 0.863 1.517 1.00 0.00 O ATOM 682 CB THR A 41 -30.878 2.720 -0.723 1.00 0.00 C ATOM 683 OG1 THR A 41 -31.250 1.409 -1.103 1.00 0.00 O ATOM 684 CG2 THR A 41 -29.418 2.861 -1.189 1.00 0.00 C ATOM 0 H THR A 41 -29.763 1.022 1.227 1.00 0.00 H new ATOM 0 HA THR A 41 -30.976 3.752 1.191 1.00 0.00 H new ATOM 0 HB THR A 41 -31.492 3.520 -1.137 1.00 0.00 H new ATOM 0 HG1 THR A 41 -31.221 1.331 -2.079 1.00 0.00 H new ATOM 0 HG21 THR A 41 -29.381 2.848 -2.278 1.00 0.00 H new ATOM 0 HG22 THR A 41 -29.009 3.803 -0.823 1.00 0.00 H new ATOM 0 HG23 THR A 41 -28.829 2.032 -0.796 1.00 0.00 H new ATOM 692 N LYS A 42 -33.298 2.804 1.272 1.00 0.00 N ATOM 693 CA LYS A 42 -34.595 2.234 1.678 1.00 0.00 C ATOM 694 C LYS A 42 -35.170 1.353 0.579 1.00 0.00 C ATOM 695 O LYS A 42 -36.033 0.536 0.824 1.00 0.00 O ATOM 696 CB LYS A 42 -35.566 3.391 1.946 1.00 0.00 C ATOM 697 CG LYS A 42 -36.925 2.822 2.360 1.00 0.00 C ATOM 698 CD LYS A 42 -37.607 3.800 3.321 1.00 0.00 C ATOM 699 CE LYS A 42 -37.756 5.161 2.633 1.00 0.00 C ATOM 700 NZ LYS A 42 -38.205 4.987 1.223 1.00 0.00 N ATOM 0 H LYS A 42 -33.313 3.797 1.038 1.00 0.00 H new ATOM 0 HA LYS A 42 -34.453 1.625 2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -35.174 4.036 2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -35.673 4.006 1.053 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -37.549 2.662 1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -36.796 1.852 2.840 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -38.585 3.418 3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -37.019 3.902 4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -38.475 5.773 3.177 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.804 5.692 2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -38.741 5.826 0.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -37.376 4.867 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -38.812 4.146 1.153 1.00 0.00 H new ATOM 714 N GLY A 43 -34.687 1.535 -0.619 1.00 0.00 N ATOM 715 CA GLY A 43 -35.207 0.705 -1.740 1.00 0.00 C ATOM 716 C GLY A 43 -34.947 -0.774 -1.450 1.00 0.00 C ATOM 717 O GLY A 43 -35.866 -1.559 -1.324 1.00 0.00 O ATOM 0 H GLY A 43 -33.966 2.212 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -36.276 0.878 -1.868 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -34.723 0.993 -2.673 1.00 0.00 H new ATOM 721 N ASN A 44 -33.694 -1.116 -1.348 1.00 0.00 N ATOM 722 CA ASN A 44 -33.339 -2.525 -1.066 1.00 0.00 C ATOM 723 C ASN A 44 -34.145 -3.059 0.114 1.00 0.00 C ATOM 724 O ASN A 44 -34.581 -4.191 0.110 1.00 0.00 O ATOM 725 CB ASN A 44 -31.848 -2.577 -0.711 1.00 0.00 C ATOM 726 CG ASN A 44 -31.013 -2.458 -1.989 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.404 -3.084 -3.065 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -29.997 -1.793 -2.018 1.00 0.00 N flip ATOM 0 H ASN A 44 -32.904 -0.478 -1.448 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.558 -3.136 -1.942 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.599 -1.768 -0.025 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.618 -3.512 -0.199 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.685 -1.301 -1.181 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.455 -1.727 -2.880 1.00 0.00 H new ATOM 735 N LEU A 45 -34.323 -2.231 1.107 1.00 0.00 N ATOM 736 CA LEU A 45 -35.095 -2.672 2.292 1.00 0.00 C ATOM 737 C LEU A 45 -36.415 -3.290 1.846 1.00 0.00 C ATOM 738 O LEU A 45 -36.685 -4.444 2.115 1.00 0.00 O ATOM 739 CB LEU A 45 -35.373 -1.425 3.159 1.00 0.00 C ATOM 740 CG LEU A 45 -35.772 -1.820 4.605 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.043 -2.695 4.591 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.608 -2.564 5.290 1.00 0.00 C ATOM 0 H LEU A 45 -33.968 -1.275 1.145 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.536 -3.417 2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -34.486 -0.792 3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -36.171 -0.836 2.707 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.987 -0.914 5.172 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.311 -2.964 5.613 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.863 -2.139 4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.855 -3.601 4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -34.898 -2.837 6.305 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.370 -3.466 4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.732 -1.916 5.325 1.00 0.00 H new ATOM 754 N THR A 46 -37.212 -2.514 1.167 1.00 0.00 N ATOM 755 CA THR A 46 -38.513 -3.044 0.699 1.00 0.00 C ATOM 756 C THR A 46 -38.305 -4.352 -0.052 1.00 0.00 C ATOM 757 O THR A 46 -39.139 -5.234 -0.017 1.00 0.00 O ATOM 758 CB THR A 46 -39.135 -2.019 -0.253 1.00 0.00 C ATOM 759 OG1 THR A 46 -39.193 -0.812 0.482 1.00 0.00 O ATOM 760 CG2 THR A 46 -40.603 -2.362 -0.546 1.00 0.00 C ATOM 0 H THR A 46 -37.017 -1.544 0.919 1.00 0.00 H new ATOM 0 HA THR A 46 -39.165 -3.224 1.554 1.00 0.00 H new ATOM 0 HB THR A 46 -38.560 -1.981 -1.178 1.00 0.00 H new ATOM 0 HG1 THR A 46 -39.584 -0.108 -0.076 1.00 0.00 H new ATOM 0 HG21 THR A 46 -41.022 -1.619 -1.224 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.661 -3.348 -1.007 1.00 0.00 H new ATOM 0 HG23 THR A 46 -41.169 -2.363 0.385 1.00 0.00 H new ATOM 768 N LYS A 47 -37.189 -4.450 -0.720 1.00 0.00 N ATOM 769 CA LYS A 47 -36.902 -5.691 -1.481 1.00 0.00 C ATOM 770 C LYS A 47 -36.723 -6.873 -0.535 1.00 0.00 C ATOM 771 O LYS A 47 -37.300 -7.924 -0.737 1.00 0.00 O ATOM 772 CB LYS A 47 -35.601 -5.488 -2.270 1.00 0.00 C ATOM 773 CG LYS A 47 -35.617 -6.389 -3.507 1.00 0.00 C ATOM 774 CD LYS A 47 -34.213 -6.427 -4.118 1.00 0.00 C ATOM 775 CE LYS A 47 -34.190 -7.442 -5.263 1.00 0.00 C ATOM 776 NZ LYS A 47 -32.790 -7.699 -5.703 1.00 0.00 N ATOM 0 H LYS A 47 -36.470 -3.728 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.736 -5.900 -2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.501 -4.444 -2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -34.741 -5.725 -1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.936 -7.395 -3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.334 -6.013 -4.237 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -33.937 -5.439 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -33.480 -6.701 -3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.653 -8.374 -4.940 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.778 -7.068 -6.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -32.792 -8.390 -6.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -32.360 -6.810 -6.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -32.239 -8.077 -4.906 1.00 0.00 H new ATOM 790 N HIS A 48 -35.926 -6.682 0.484 1.00 0.00 N ATOM 791 CA HIS A 48 -35.705 -7.790 1.447 1.00 0.00 C ATOM 792 C HIS A 48 -36.979 -8.085 2.227 1.00 0.00 C ATOM 793 O HIS A 48 -37.141 -9.158 2.775 1.00 0.00 O ATOM 794 CB HIS A 48 -34.596 -7.378 2.432 1.00 0.00 C ATOM 795 CG HIS A 48 -34.463 -8.451 3.516 1.00 0.00 C ATOM 796 ND1 HIS A 48 -34.089 -9.656 3.311 1.00 0.00 N ATOM 797 CD2 HIS A 48 -34.697 -8.370 4.885 1.00 0.00 C ATOM 798 CE1 HIS A 48 -34.065 -10.322 4.401 1.00 0.00 C ATOM 799 NE2 HIS A 48 -34.436 -9.572 5.413 1.00 0.00 N ATOM 0 H HIS A 48 -35.426 -5.816 0.686 1.00 0.00 H new ATOM 0 HA HIS A 48 -35.415 -8.686 0.897 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -33.650 -7.258 1.904 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -34.833 -6.415 2.884 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -33.842 -10.036 2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -35.029 -7.495 5.424 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -33.779 -11.360 4.479 1.00 0.00 H new ATOM 807 N MET A 49 -37.866 -7.128 2.263 1.00 0.00 N ATOM 808 CA MET A 49 -39.134 -7.340 3.000 1.00 0.00 C ATOM 809 C MET A 49 -40.195 -7.917 2.074 1.00 0.00 C ATOM 810 O MET A 49 -41.166 -8.494 2.519 1.00 0.00 O ATOM 811 CB MET A 49 -39.623 -5.987 3.539 1.00 0.00 C ATOM 812 CG MET A 49 -38.859 -5.657 4.822 1.00 0.00 C ATOM 813 SD MET A 49 -39.301 -6.589 6.310 1.00 0.00 S ATOM 814 CE MET A 49 -38.408 -5.559 7.501 1.00 0.00 C ATOM 0 H MET A 49 -37.765 -6.217 1.816 1.00 0.00 H new ATOM 0 HA MET A 49 -38.961 -8.039 3.818 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.465 -5.206 2.795 1.00 0.00 H new ATOM 0 HB3 MET A 49 -40.694 -6.026 3.738 1.00 0.00 H new ATOM 0 HG2 MET A 49 -37.797 -5.809 4.631 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.996 -4.597 5.034 1.00 0.00 H new ATOM 0 HE1 MET A 49 -38.547 -5.960 8.505 1.00 0.00 H new ATOM 0 HE2 MET A 49 -37.346 -5.556 7.255 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.793 -4.540 7.461 1.00 0.00 H new ATOM 824 N LYS A 50 -39.988 -7.750 0.795 1.00 0.00 N ATOM 825 CA LYS A 50 -40.971 -8.284 -0.176 1.00 0.00 C ATOM 826 C LYS A 50 -41.016 -9.801 -0.100 1.00 0.00 C ATOM 827 O LYS A 50 -42.076 -10.394 -0.054 1.00 0.00 O ATOM 828 CB LYS A 50 -40.532 -7.872 -1.589 1.00 0.00 C ATOM 829 CG LYS A 50 -41.678 -8.134 -2.569 1.00 0.00 C ATOM 830 CD LYS A 50 -41.100 -8.357 -3.968 1.00 0.00 C ATOM 831 CE LYS A 50 -40.747 -9.836 -4.136 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.930 -10.604 -4.619 1.00 0.00 N ATOM 0 H LYS A 50 -39.185 -7.270 0.388 1.00 0.00 H new ATOM 0 HA LYS A 50 -41.960 -7.887 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.258 -6.817 -1.605 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -39.647 -8.435 -1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.249 -9.008 -2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.366 -7.289 -2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.823 -8.055 -4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.213 -7.740 -4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -39.924 -9.941 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.404 -10.244 -3.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -41.673 -11.606 -4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.704 -10.518 -3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.239 -10.225 -5.537 1.00 0.00 H new ATOM 846 N SER A 51 -39.859 -10.406 -0.092 1.00 0.00 N ATOM 847 CA SER A 51 -39.818 -11.882 -0.019 1.00 0.00 C ATOM 848 C SER A 51 -40.611 -12.373 1.180 1.00 0.00 C ATOM 849 O SER A 51 -40.761 -11.671 2.158 1.00 0.00 O ATOM 850 CB SER A 51 -38.358 -12.325 0.138 1.00 0.00 C ATOM 851 OG SER A 51 -38.304 -13.581 -0.522 1.00 0.00 O ATOM 0 H SER A 51 -38.952 -9.941 -0.133 1.00 0.00 H new ATOM 0 HA SER A 51 -40.252 -12.299 -0.928 1.00 0.00 H new ATOM 0 HB2 SER A 51 -37.673 -11.608 -0.314 1.00 0.00 H new ATOM 0 HB3 SER A 51 -38.079 -12.414 1.188 1.00 0.00 H new ATOM 0 HG SER A 51 -37.393 -13.939 -0.470 1.00 0.00 H new ATOM 857 N LYS A 52 -41.104 -13.570 1.084 1.00 0.00 N ATOM 858 CA LYS A 52 -41.890 -14.122 2.209 1.00 0.00 C ATOM 859 C LYS A 52 -40.975 -14.622 3.324 1.00 0.00 C ATOM 860 O LYS A 52 -41.380 -15.414 4.152 1.00 0.00 O ATOM 861 CB LYS A 52 -42.726 -15.296 1.673 1.00 0.00 C ATOM 862 CG LYS A 52 -43.948 -14.741 0.909 1.00 0.00 C ATOM 863 CD LYS A 52 -44.090 -15.450 -0.445 1.00 0.00 C ATOM 864 CE LYS A 52 -43.111 -14.827 -1.446 1.00 0.00 C ATOM 865 NZ LYS A 52 -43.630 -13.518 -1.937 1.00 0.00 N ATOM 0 H LYS A 52 -40.997 -14.187 0.279 1.00 0.00 H new ATOM 0 HA LYS A 52 -42.529 -13.341 2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -42.121 -15.918 1.013 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -43.054 -15.930 2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -44.852 -14.885 1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -43.834 -13.668 0.756 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -43.887 -16.515 -0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -45.112 -15.357 -0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -42.139 -14.686 -0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -42.961 -15.504 -2.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -43.101 -13.231 -2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -44.639 -13.611 -2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -43.512 -12.798 -1.196 1.00 0.00 H new ATOM 879 N ALA A 53 -39.756 -14.148 3.329 1.00 0.00 N ATOM 880 CA ALA A 53 -38.810 -14.588 4.386 1.00 0.00 C ATOM 881 C ALA A 53 -39.470 -14.495 5.757 1.00 0.00 C ATOM 882 O ALA A 53 -39.939 -15.481 6.289 1.00 0.00 O ATOM 883 CB ALA A 53 -37.588 -13.658 4.361 1.00 0.00 C ATOM 0 H ALA A 53 -39.381 -13.482 2.653 1.00 0.00 H new ATOM 0 HA ALA A 53 -38.516 -15.621 4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -36.881 -13.966 5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -37.108 -13.714 3.384 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -37.907 -12.633 4.550 1.00 0.00 H new ATOM 889 N HIS A 54 -39.493 -13.308 6.307 1.00 0.00 N ATOM 890 CA HIS A 54 -40.119 -13.132 7.637 1.00 0.00 C ATOM 891 C HIS A 54 -40.797 -11.774 7.746 1.00 0.00 C ATOM 892 O HIS A 54 -40.207 -10.817 8.209 1.00 0.00 O ATOM 893 CB HIS A 54 -39.036 -13.230 8.715 1.00 0.00 C ATOM 894 CG HIS A 54 -37.691 -12.739 8.170 1.00 0.00 C ATOM 895 ND1 HIS A 54 -36.772 -13.501 7.715 1.00 0.00 N ATOM 896 CD2 HIS A 54 -37.151 -11.454 8.128 1.00 0.00 C ATOM 897 CE1 HIS A 54 -35.731 -12.830 7.407 1.00 0.00 C ATOM 898 NE2 HIS A 54 -35.909 -11.559 7.639 1.00 0.00 N ATOM 0 H HIS A 54 -39.106 -12.462 5.890 1.00 0.00 H new ATOM 0 HA HIS A 54 -40.870 -13.910 7.772 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -39.323 -12.635 9.582 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -38.943 -14.262 9.053 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -36.859 -14.512 7.612 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -37.644 -10.543 8.433 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -34.823 -13.258 7.007 1.00 0.00 H new ATOM 906 N SER A 55 -42.028 -11.718 7.315 1.00 0.00 N ATOM 907 CA SER A 55 -42.775 -10.435 7.380 1.00 0.00 C ATOM 908 C SER A 55 -44.233 -10.673 7.769 1.00 0.00 C ATOM 909 O SER A 55 -44.853 -9.837 8.395 1.00 0.00 O ATOM 910 CB SER A 55 -42.736 -9.779 5.991 1.00 0.00 C ATOM 911 OG SER A 55 -41.380 -9.385 5.830 1.00 0.00 O ATOM 0 H SER A 55 -42.545 -12.504 6.922 1.00 0.00 H new ATOM 0 HA SER A 55 -42.313 -9.794 8.131 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.043 -10.477 5.212 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.409 -8.923 5.936 1.00 0.00 H new ATOM 0 HG SER A 55 -41.271 -8.458 6.130 1.00 0.00 H new