USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 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 22 ASN : amide:sc= 0.369 K(o=0.76,f=-0.0028) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 177:sc= 0.39 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.513 X(o=-0.51,f=-0.61) USER MOD Single : A 4 LYS NZ :NH3+ 134:sc= -0.0713 (180deg=-0.606) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.478 X(o=0.48,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.94 K(o=-1.9,f=-4.3!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -36:sc= 1.15 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.247 15.946 8.842 1.00 63.21 N ATOM 2 CA GLY A 1 16.906 15.913 10.253 1.00 12.13 C ATOM 3 C GLY A 1 15.969 14.772 10.596 1.00 31.33 C ATOM 4 O GLY A 1 15.003 14.517 9.878 1.00 22.24 O ATOM 0 H1 GLY A 1 17.889 16.743 8.659 1.00 63.21 H new ATOM 0 H2 GLY A 1 17.716 15.056 8.577 1.00 63.21 H new ATOM 0 H3 GLY A 1 16.381 16.062 8.278 1.00 63.21 H new ATOM 0 HA2 GLY A 1 17.818 15.820 10.842 1.00 12.13 H new ATOM 0 HA3 GLY A 1 16.441 16.858 10.534 1.00 12.13 H new ATOM 10 N ILE A 2 16.256 14.083 11.695 1.00 63.34 N ATOM 11 CA ILE A 2 15.432 12.963 12.132 1.00 64.10 C ATOM 12 C ILE A 2 14.622 13.326 13.371 1.00 72.33 C ATOM 13 O ILE A 2 13.566 12.749 13.627 1.00 24.52 O ATOM 14 CB ILE A 2 16.288 11.720 12.438 1.00 5.43 C ATOM 15 CG1 ILE A 2 17.435 12.083 13.383 1.00 3.42 C ATOM 16 CG2 ILE A 2 16.827 11.118 11.149 1.00 11.31 C ATOM 17 CD1 ILE A 2 18.217 10.885 13.872 1.00 73.01 C ATOM 0 H ILE A 2 17.053 14.281 12.299 1.00 63.34 H new ATOM 0 HA ILE A 2 14.752 12.733 11.312 1.00 64.10 H new ATOM 0 HB ILE A 2 15.660 10.977 12.929 1.00 5.43 H new ATOM 0 HG12 ILE A 2 18.114 12.766 12.872 1.00 3.42 H new ATOM 0 HG13 ILE A 2 17.031 12.619 14.242 1.00 3.42 H new ATOM 0 HG21 ILE A 2 17.430 10.240 11.382 1.00 11.31 H new ATOM 0 HG22 ILE A 2 15.995 10.827 10.508 1.00 11.31 H new ATOM 0 HG23 ILE A 2 17.443 11.855 10.633 1.00 11.31 H new ATOM 0 HD11 ILE A 2 19.014 11.218 14.537 1.00 73.01 H new ATOM 0 HD12 ILE A 2 17.551 10.212 14.412 1.00 73.01 H new ATOM 0 HD13 ILE A 2 18.650 10.361 13.020 1.00 73.01 H new ATOM 29 N HIS A 3 15.124 14.289 14.139 1.00 52.14 N ATOM 30 CA HIS A 3 14.446 14.732 15.352 1.00 30.04 C ATOM 31 C HIS A 3 13.736 16.063 15.122 1.00 53.21 C ATOM 32 O HIS A 3 14.368 17.069 14.798 1.00 15.54 O ATOM 33 CB HIS A 3 15.446 14.866 16.501 1.00 11.23 C ATOM 34 CG HIS A 3 16.646 15.694 16.157 1.00 31.24 C ATOM 35 ND1 HIS A 3 16.739 17.039 16.446 1.00 4.34 N ATOM 36 CD2 HIS A 3 17.807 15.360 15.547 1.00 35.52 C ATOM 37 CE1 HIS A 3 17.906 17.497 16.026 1.00 24.51 C ATOM 38 NE2 HIS A 3 18.573 16.498 15.478 1.00 3.14 N ATOM 0 H HIS A 3 15.998 14.777 13.942 1.00 52.14 H new ATOM 0 HA HIS A 3 13.700 13.983 15.616 1.00 30.04 H new ATOM 0 HB2 HIS A 3 14.943 15.310 17.360 1.00 11.23 H new ATOM 0 HB3 HIS A 3 15.775 13.872 16.803 1.00 11.23 H new ATOM 0 HD2 HIS A 3 18.080 14.381 15.182 1.00 35.52 H new ATOM 0 HE1 HIS A 3 18.254 18.515 16.116 1.00 24.51 H new ATOM 0 HE2 HIS A 3 19.506 16.561 15.070 1.00 3.14 H new ATOM 46 N LYS A 4 12.419 16.062 15.292 1.00 31.04 N ATOM 47 CA LYS A 4 11.622 17.268 15.104 1.00 60.51 C ATOM 48 C LYS A 4 10.199 17.067 15.618 1.00 53.14 C ATOM 49 O LYS A 4 9.705 15.941 15.674 1.00 4.22 O ATOM 50 CB LYS A 4 11.590 17.658 13.624 1.00 11.14 C ATOM 51 CG LYS A 4 11.065 16.559 12.717 1.00 2.02 C ATOM 52 CD LYS A 4 11.600 16.700 11.302 1.00 73.51 C ATOM 53 CE LYS A 4 11.003 17.910 10.599 1.00 53.23 C ATOM 54 NZ LYS A 4 11.814 19.139 10.827 1.00 44.40 N ATOM 0 H LYS A 4 11.880 15.238 15.560 1.00 31.04 H new ATOM 0 HA LYS A 4 12.086 18.072 15.676 1.00 60.51 H new ATOM 0 HB2 LYS A 4 10.968 18.545 13.504 1.00 11.14 H new ATOM 0 HB3 LYS A 4 12.597 17.930 13.307 1.00 11.14 H new ATOM 0 HG2 LYS A 4 11.350 15.587 13.119 1.00 2.02 H new ATOM 0 HG3 LYS A 4 9.976 16.590 12.700 1.00 2.02 H new ATOM 0 HD2 LYS A 4 12.686 16.793 11.330 1.00 73.51 H new ATOM 0 HD3 LYS A 4 11.372 15.798 10.734 1.00 73.51 H new ATOM 0 HE2 LYS A 4 10.936 17.712 9.529 1.00 53.23 H new ATOM 0 HE3 LYS A 4 9.987 18.074 10.957 1.00 53.23 H new ATOM 0 HZ1 LYS A 4 11.949 19.638 9.925 1.00 44.40 H new ATOM 0 HZ2 LYS A 4 11.319 19.762 11.497 1.00 44.40 H new ATOM 0 HZ3 LYS A 4 12.741 18.876 11.219 1.00 44.40 H new ATOM 68 N GLN A 5 9.549 18.164 15.992 1.00 31.34 N ATOM 69 CA GLN A 5 8.184 18.106 16.501 1.00 44.43 C ATOM 70 C GLN A 5 7.276 19.058 15.730 1.00 21.55 C ATOM 71 O GLN A 5 7.657 20.188 15.425 1.00 2.41 O ATOM 72 CB GLN A 5 8.157 18.452 17.991 1.00 14.53 C ATOM 73 CG GLN A 5 8.956 19.696 18.341 1.00 63.20 C ATOM 74 CD GLN A 5 8.550 20.293 19.674 1.00 70.24 C ATOM 75 OE1 GLN A 5 8.320 19.573 20.646 1.00 24.14 O ATOM 76 NE2 GLN A 5 8.463 21.617 19.728 1.00 24.43 N ATOM 0 H GLN A 5 9.945 19.103 15.952 1.00 31.34 H new ATOM 0 HA GLN A 5 7.815 17.089 16.365 1.00 44.43 H new ATOM 0 HB2 GLN A 5 7.123 18.595 18.304 1.00 14.53 H new ATOM 0 HB3 GLN A 5 8.548 17.608 18.559 1.00 14.53 H new ATOM 0 HG2 GLN A 5 10.017 19.447 18.367 1.00 63.20 H new ATOM 0 HG3 GLN A 5 8.823 20.442 17.557 1.00 63.20 H new ATOM 0 HE21 GLN A 5 8.662 22.175 18.898 1.00 24.43 H new ATOM 0 HE22 GLN A 5 8.197 22.075 20.599 1.00 24.43 H new ATOM 85 N LYS A 6 6.070 18.595 15.418 1.00 1.45 N ATOM 86 CA LYS A 6 5.105 19.403 14.684 1.00 44.31 C ATOM 87 C LYS A 6 3.765 18.683 14.570 1.00 25.42 C ATOM 88 O LYS A 6 3.713 17.455 14.525 1.00 13.05 O ATOM 89 CB LYS A 6 5.639 19.730 13.288 1.00 11.42 C ATOM 90 CG LYS A 6 5.012 20.968 12.670 1.00 40.40 C ATOM 91 CD LYS A 6 5.359 22.221 13.457 1.00 11.55 C ATOM 92 CE LYS A 6 5.244 23.470 12.595 1.00 14.53 C ATOM 93 NZ LYS A 6 5.267 24.712 13.414 1.00 71.52 N ATOM 0 H LYS A 6 5.738 17.662 15.663 1.00 1.45 H new ATOM 0 HA LYS A 6 4.953 20.331 15.236 1.00 44.31 H new ATOM 0 HB2 LYS A 6 6.718 19.870 13.345 1.00 11.42 H new ATOM 0 HB3 LYS A 6 5.462 18.878 12.632 1.00 11.42 H new ATOM 0 HG2 LYS A 6 5.356 21.076 11.641 1.00 40.40 H new ATOM 0 HG3 LYS A 6 3.929 20.849 12.633 1.00 40.40 H new ATOM 0 HD2 LYS A 6 4.694 22.308 14.316 1.00 11.55 H new ATOM 0 HD3 LYS A 6 6.374 22.138 13.846 1.00 11.55 H new ATOM 0 HE2 LYS A 6 6.064 23.493 11.877 1.00 14.53 H new ATOM 0 HE3 LYS A 6 4.319 23.431 12.020 1.00 14.53 H new ATOM 0 HZ1 LYS A 6 5.186 25.541 12.791 1.00 71.52 H new ATOM 0 HZ2 LYS A 6 4.470 24.702 14.082 1.00 71.52 H new ATOM 0 HZ3 LYS A 6 6.161 24.762 13.943 1.00 71.52 H new ATOM 107 N GLU A 7 2.684 19.457 14.525 1.00 13.34 N ATOM 108 CA GLU A 7 1.345 18.890 14.415 1.00 62.45 C ATOM 109 C GLU A 7 0.697 19.277 13.089 1.00 21.21 C ATOM 110 O GLU A 7 -0.190 20.131 13.044 1.00 41.52 O ATOM 111 CB GLU A 7 0.471 19.364 15.580 1.00 14.04 C ATOM 112 CG GLU A 7 0.565 20.858 15.843 1.00 14.42 C ATOM 113 CD GLU A 7 -0.217 21.284 17.070 1.00 75.31 C ATOM 114 OE1 GLU A 7 -1.353 20.795 17.248 1.00 54.33 O ATOM 115 OE2 GLU A 7 0.306 22.104 17.852 1.00 65.54 O ATOM 0 H GLU A 7 2.710 20.476 14.563 1.00 13.34 H new ATOM 0 HA GLU A 7 1.433 17.804 14.453 1.00 62.45 H new ATOM 0 HB2 GLU A 7 -0.567 19.105 15.373 1.00 14.04 H new ATOM 0 HB3 GLU A 7 0.760 18.826 16.483 1.00 14.04 H new ATOM 0 HG2 GLU A 7 1.611 21.136 15.969 1.00 14.42 H new ATOM 0 HG3 GLU A 7 0.194 21.400 14.974 1.00 14.42 H new ATOM 122 N LYS A 8 1.146 18.643 12.011 1.00 21.11 N ATOM 123 CA LYS A 8 0.611 18.918 10.683 1.00 22.30 C ATOM 124 C LYS A 8 -0.134 17.705 10.135 1.00 64.35 C ATOM 125 O LYS A 8 0.430 16.903 9.392 1.00 32.33 O ATOM 126 CB LYS A 8 1.739 19.311 9.727 1.00 74.35 C ATOM 127 CG LYS A 8 2.963 18.416 9.830 1.00 22.51 C ATOM 128 CD LYS A 8 3.980 18.735 8.747 1.00 64.50 C ATOM 129 CE LYS A 8 4.938 19.831 9.190 1.00 12.43 C ATOM 130 NZ LYS A 8 5.951 20.138 8.141 1.00 14.13 N ATOM 0 H LYS A 8 1.880 17.935 12.031 1.00 21.11 H new ATOM 0 HA LYS A 8 -0.091 19.747 10.767 1.00 22.30 H new ATOM 0 HB2 LYS A 8 1.364 19.283 8.704 1.00 74.35 H new ATOM 0 HB3 LYS A 8 2.034 20.341 9.930 1.00 74.35 H new ATOM 0 HG2 LYS A 8 3.423 18.539 10.810 1.00 22.51 H new ATOM 0 HG3 LYS A 8 2.659 17.372 9.749 1.00 22.51 H new ATOM 0 HD2 LYS A 8 4.544 17.836 8.499 1.00 64.50 H new ATOM 0 HD3 LYS A 8 3.462 19.047 7.840 1.00 64.50 H new ATOM 0 HE2 LYS A 8 4.374 20.733 9.426 1.00 12.43 H new ATOM 0 HE3 LYS A 8 5.444 19.523 10.105 1.00 12.43 H new ATOM 0 HZ1 LYS A 8 6.585 20.889 8.480 1.00 14.13 H new ATOM 0 HZ2 LYS A 8 6.506 19.283 7.934 1.00 14.13 H new ATOM 0 HZ3 LYS A 8 5.469 20.456 7.276 1.00 14.13 H new ATOM 144 N SER A 9 -1.405 17.580 10.505 1.00 70.13 N ATOM 145 CA SER A 9 -2.226 16.463 10.052 1.00 65.55 C ATOM 146 C SER A 9 -2.935 16.806 8.745 1.00 53.33 C ATOM 147 O SER A 9 -2.641 16.230 7.697 1.00 54.15 O ATOM 148 CB SER A 9 -3.256 16.094 11.121 1.00 21.14 C ATOM 149 OG SER A 9 -2.672 15.299 12.138 1.00 75.53 O ATOM 0 H SER A 9 -1.888 18.238 11.117 1.00 70.13 H new ATOM 0 HA SER A 9 -1.571 15.609 9.878 1.00 65.55 H new ATOM 0 HB2 SER A 9 -3.672 17.002 11.558 1.00 21.14 H new ATOM 0 HB3 SER A 9 -4.083 15.553 10.662 1.00 21.14 H new ATOM 0 HG SER A 9 -3.350 15.078 12.810 1.00 75.53 H new ATOM 155 N ARG A 10 -3.870 17.748 8.815 1.00 52.32 N ATOM 156 CA ARG A 10 -4.621 18.168 7.638 1.00 32.32 C ATOM 157 C ARG A 10 -3.698 18.797 6.599 1.00 62.02 C ATOM 158 O ARG A 10 -3.990 18.780 5.403 1.00 52.45 O ATOM 159 CB ARG A 10 -5.716 19.161 8.033 1.00 74.31 C ATOM 160 CG ARG A 10 -5.180 20.456 8.620 1.00 74.05 C ATOM 161 CD ARG A 10 -6.195 21.113 9.543 1.00 13.02 C ATOM 162 NE ARG A 10 -7.507 21.237 8.912 1.00 55.21 N ATOM 163 CZ ARG A 10 -7.771 22.089 7.929 1.00 42.24 C ATOM 164 NH1 ARG A 10 -6.820 22.887 7.465 1.00 43.32 N ATOM 165 NH2 ARG A 10 -8.990 22.144 7.406 1.00 13.24 N ATOM 0 H ARG A 10 -4.125 18.235 9.674 1.00 52.32 H new ATOM 0 HA ARG A 10 -5.083 17.284 7.199 1.00 32.32 H new ATOM 0 HB2 ARG A 10 -6.319 19.392 7.155 1.00 74.31 H new ATOM 0 HB3 ARG A 10 -6.378 18.689 8.759 1.00 74.31 H new ATOM 0 HG2 ARG A 10 -4.262 20.254 9.172 1.00 74.05 H new ATOM 0 HG3 ARG A 10 -4.922 21.143 7.814 1.00 74.05 H new ATOM 0 HD2 ARG A 10 -6.286 20.527 10.458 1.00 13.02 H new ATOM 0 HD3 ARG A 10 -5.837 22.101 9.832 1.00 13.02 H new ATOM 0 HE ARG A 10 -8.261 20.636 9.245 1.00 55.21 H new ATOM 0 HH11 ARG A 10 -5.882 22.848 7.863 1.00 43.32 H new ATOM 0 HH12 ARG A 10 -7.026 23.541 6.710 1.00 43.32 H new ATOM 0 HH21 ARG A 10 -9.725 21.531 7.760 1.00 13.24 H new ATOM 0 HH22 ARG A 10 -9.192 22.799 6.651 1.00 13.24 H new ATOM 179 N LEU A 11 -2.585 19.353 7.064 1.00 22.11 N ATOM 180 CA LEU A 11 -1.619 19.989 6.176 1.00 51.25 C ATOM 181 C LEU A 11 -0.842 18.946 5.378 1.00 21.13 C ATOM 182 O LEU A 11 -1.131 17.751 5.456 1.00 43.55 O ATOM 183 CB LEU A 11 -0.649 20.857 6.981 1.00 34.41 C ATOM 184 CG LEU A 11 -1.286 21.828 7.975 1.00 2.20 C ATOM 185 CD1 LEU A 11 -0.244 22.353 8.951 1.00 44.22 C ATOM 186 CD2 LEU A 11 -1.958 22.978 7.240 1.00 62.25 C ATOM 0 H LEU A 11 -2.329 19.376 8.051 1.00 22.11 H new ATOM 0 HA LEU A 11 -2.168 20.620 5.477 1.00 51.25 H new ATOM 0 HB2 LEU A 11 0.027 20.200 7.528 1.00 34.41 H new ATOM 0 HB3 LEU A 11 -0.040 21.431 6.282 1.00 34.41 H new ATOM 0 HG LEU A 11 -2.047 21.291 8.542 1.00 2.20 H new ATOM 0 HD11 LEU A 11 -0.716 23.043 9.651 1.00 44.22 H new ATOM 0 HD12 LEU A 11 0.192 21.519 9.501 1.00 44.22 H new ATOM 0 HD13 LEU A 11 0.540 22.874 8.401 1.00 44.22 H new ATOM 0 HD21 LEU A 11 -2.406 23.660 7.963 1.00 62.25 H new ATOM 0 HD22 LEU A 11 -1.217 23.514 6.647 1.00 62.25 H new ATOM 0 HD23 LEU A 11 -2.733 22.586 6.582 1.00 62.25 H new ATOM 198 N GLN A 12 0.143 19.405 4.614 1.00 44.00 N ATOM 199 CA GLN A 12 0.961 18.511 3.804 1.00 1.52 C ATOM 200 C GLN A 12 1.446 17.322 4.627 1.00 40.24 C ATOM 201 O GLN A 12 1.536 16.202 4.126 1.00 43.42 O ATOM 202 CB GLN A 12 2.158 19.266 3.222 1.00 75.41 C ATOM 203 CG GLN A 12 3.058 19.885 4.279 1.00 71.42 C ATOM 204 CD GLN A 12 3.914 21.010 3.730 1.00 52.10 C ATOM 205 OE1 GLN A 12 5.111 20.838 3.499 1.00 45.13 O ATOM 206 NE2 GLN A 12 3.304 22.170 3.518 1.00 30.22 N ATOM 0 H GLN A 12 0.394 20.391 4.539 1.00 44.00 H new ATOM 0 HA GLN A 12 0.345 18.137 2.986 1.00 1.52 H new ATOM 0 HB2 GLN A 12 2.747 18.582 2.611 1.00 75.41 H new ATOM 0 HB3 GLN A 12 1.794 20.052 2.560 1.00 75.41 H new ATOM 0 HG2 GLN A 12 2.445 20.266 5.096 1.00 71.42 H new ATOM 0 HG3 GLN A 12 3.704 19.113 4.698 1.00 71.42 H new ATOM 0 HE21 GLN A 12 2.310 22.268 3.724 1.00 30.22 H new ATOM 0 HE22 GLN A 12 3.830 22.963 3.150 1.00 30.22 H new ATOM 215 N GLY A 13 1.759 17.574 5.895 1.00 52.41 N ATOM 216 CA GLY A 13 2.232 16.515 6.766 1.00 30.40 C ATOM 217 C GLY A 13 1.363 15.275 6.696 1.00 11.12 C ATOM 218 O GLY A 13 1.852 14.156 6.849 1.00 51.20 O ATOM 0 H GLY A 13 1.693 18.493 6.334 1.00 52.41 H new ATOM 0 HA2 GLY A 13 3.255 16.254 6.493 1.00 30.40 H new ATOM 0 HA3 GLY A 13 2.259 16.879 7.793 1.00 30.40 H new ATOM 222 N GLY A 14 0.068 15.473 6.467 1.00 51.22 N ATOM 223 CA GLY A 14 -0.850 14.353 6.383 1.00 12.55 C ATOM 224 C GLY A 14 -0.339 13.250 5.476 1.00 75.43 C ATOM 225 O GLY A 14 -0.611 12.071 5.706 1.00 42.11 O ATOM 0 H GLY A 14 -0.361 16.389 6.338 1.00 51.22 H new ATOM 0 HA2 GLY A 14 -1.018 13.949 7.381 1.00 12.55 H new ATOM 0 HA3 GLY A 14 -1.814 14.704 6.015 1.00 12.55 H new ATOM 229 N VAL A 15 0.404 13.632 4.442 1.00 62.02 N ATOM 230 CA VAL A 15 0.955 12.668 3.498 1.00 23.13 C ATOM 231 C VAL A 15 1.636 11.514 4.225 1.00 3.33 C ATOM 232 O VAL A 15 1.637 10.379 3.746 1.00 55.44 O ATOM 233 CB VAL A 15 1.968 13.331 2.546 1.00 11.24 C ATOM 234 CG1 VAL A 15 1.292 14.404 1.708 1.00 22.52 C ATOM 235 CG2 VAL A 15 3.135 13.910 3.331 1.00 42.31 C ATOM 0 H VAL A 15 0.638 14.603 4.237 1.00 62.02 H new ATOM 0 HA VAL A 15 0.119 12.282 2.915 1.00 23.13 H new ATOM 0 HB VAL A 15 2.357 12.570 1.870 1.00 11.24 H new ATOM 0 HG11 VAL A 15 2.024 14.861 1.042 1.00 22.52 H new ATOM 0 HG12 VAL A 15 0.494 13.955 1.117 1.00 22.52 H new ATOM 0 HG13 VAL A 15 0.872 15.167 2.364 1.00 22.52 H new ATOM 0 HG21 VAL A 15 3.841 14.375 2.643 1.00 42.31 H new ATOM 0 HG22 VAL A 15 2.766 14.658 4.033 1.00 42.31 H new ATOM 0 HG23 VAL A 15 3.635 13.113 3.881 1.00 42.31 H new ATOM 245 N LEU A 16 2.212 11.811 5.384 1.00 74.32 N ATOM 246 CA LEU A 16 2.897 10.797 6.179 1.00 61.24 C ATOM 247 C LEU A 16 2.035 9.547 6.328 1.00 11.21 C ATOM 248 O LEU A 16 2.549 8.430 6.386 1.00 3.23 O ATOM 249 CB LEU A 16 3.247 11.356 7.560 1.00 14.43 C ATOM 250 CG LEU A 16 4.604 10.938 8.128 1.00 51.33 C ATOM 251 CD1 LEU A 16 5.118 11.982 9.106 1.00 43.21 C ATOM 252 CD2 LEU A 16 4.504 9.577 8.802 1.00 54.41 C ATOM 0 H LEU A 16 2.219 12.745 5.795 1.00 74.32 H new ATOM 0 HA LEU A 16 3.815 10.522 5.660 1.00 61.24 H new ATOM 0 HB2 LEU A 16 3.217 12.444 7.508 1.00 14.43 H new ATOM 0 HB3 LEU A 16 2.471 11.049 8.262 1.00 14.43 H new ATOM 0 HG LEU A 16 5.313 10.862 7.304 1.00 51.33 H new ATOM 0 HD11 LEU A 16 6.084 11.667 9.500 1.00 43.21 H new ATOM 0 HD12 LEU A 16 5.229 12.937 8.593 1.00 43.21 H new ATOM 0 HD13 LEU A 16 4.410 12.091 9.927 1.00 43.21 H new ATOM 0 HD21 LEU A 16 5.479 9.296 9.200 1.00 54.41 H new ATOM 0 HD22 LEU A 16 3.780 9.626 9.615 1.00 54.41 H new ATOM 0 HD23 LEU A 16 4.181 8.833 8.074 1.00 54.41 H new ATOM 264 N VAL A 17 0.721 9.744 6.385 1.00 74.10 N ATOM 265 CA VAL A 17 -0.212 8.632 6.523 1.00 13.42 C ATOM 266 C VAL A 17 0.104 7.522 5.526 1.00 74.54 C ATOM 267 O VAL A 17 -0.095 6.343 5.812 1.00 21.05 O ATOM 268 CB VAL A 17 -1.667 9.092 6.318 1.00 45.20 C ATOM 269 CG1 VAL A 17 -1.873 9.596 4.896 1.00 34.24 C ATOM 270 CG2 VAL A 17 -2.633 7.963 6.636 1.00 33.44 C ATOM 0 H VAL A 17 0.279 10.662 6.338 1.00 74.10 H new ATOM 0 HA VAL A 17 -0.099 8.248 7.537 1.00 13.42 H new ATOM 0 HB VAL A 17 -1.869 9.915 7.003 1.00 45.20 H new ATOM 0 HG11 VAL A 17 -2.907 9.917 4.770 1.00 34.24 H new ATOM 0 HG12 VAL A 17 -1.207 10.438 4.708 1.00 34.24 H new ATOM 0 HG13 VAL A 17 -1.653 8.795 4.191 1.00 34.24 H new ATOM 0 HG21 VAL A 17 -3.656 8.307 6.485 1.00 33.44 H new ATOM 0 HG22 VAL A 17 -2.434 7.117 5.978 1.00 33.44 H new ATOM 0 HG23 VAL A 17 -2.503 7.654 7.673 1.00 33.44 H new ATOM 280 N ASN A 18 0.598 7.909 4.355 1.00 42.45 N ATOM 281 CA ASN A 18 0.942 6.948 3.315 1.00 14.35 C ATOM 282 C ASN A 18 1.792 5.814 3.882 1.00 4.32 C ATOM 283 O ASN A 18 1.700 4.673 3.430 1.00 15.04 O ATOM 284 CB ASN A 18 1.694 7.642 2.176 1.00 24.45 C ATOM 285 CG ASN A 18 0.758 8.180 1.110 1.00 20.22 C ATOM 286 OD1 ASN A 18 0.527 7.534 0.089 1.00 3.44 O ATOM 287 ND2 ASN A 18 0.217 9.369 1.345 1.00 25.44 N ATOM 0 H ASN A 18 0.769 8.882 4.103 1.00 42.45 H new ATOM 0 HA ASN A 18 0.016 6.526 2.926 1.00 14.35 H new ATOM 0 HB2 ASN A 18 2.287 8.461 2.582 1.00 24.45 H new ATOM 0 HB3 ASN A 18 2.391 6.938 1.722 1.00 24.45 H new ATOM 0 HD21 ASN A 18 -0.420 9.783 0.664 1.00 25.44 H new ATOM 0 HD22 ASN A 18 0.438 9.869 2.206 1.00 25.44 H new ATOM 294 N GLU A 19 2.616 6.138 4.873 1.00 4.53 N ATOM 295 CA GLU A 19 3.481 5.146 5.500 1.00 30.51 C ATOM 296 C GLU A 19 2.694 3.890 5.866 1.00 62.32 C ATOM 297 O GLU A 19 3.251 2.795 5.937 1.00 34.24 O ATOM 298 CB GLU A 19 4.139 5.730 6.752 1.00 2.20 C ATOM 299 CG GLU A 19 3.288 5.604 8.004 1.00 23.12 C ATOM 300 CD GLU A 19 3.682 6.596 9.081 1.00 4.15 C ATOM 301 OE1 GLU A 19 4.894 6.741 9.340 1.00 12.15 O ATOM 302 OE2 GLU A 19 2.776 7.228 9.664 1.00 13.24 O ATOM 0 H GLU A 19 2.703 7.078 5.259 1.00 4.53 H new ATOM 0 HA GLU A 19 4.256 4.873 4.784 1.00 30.51 H new ATOM 0 HB2 GLU A 19 5.092 5.228 6.919 1.00 2.20 H new ATOM 0 HB3 GLU A 19 4.360 6.783 6.578 1.00 2.20 H new ATOM 0 HG2 GLU A 19 2.240 5.754 7.743 1.00 23.12 H new ATOM 0 HG3 GLU A 19 3.376 4.592 8.398 1.00 23.12 H new ATOM 309 N ILE A 20 1.396 4.059 6.096 1.00 12.50 N ATOM 310 CA ILE A 20 0.532 2.940 6.453 1.00 63.45 C ATOM 311 C ILE A 20 0.764 1.750 5.528 1.00 44.12 C ATOM 312 O ILE A 20 0.799 0.602 5.973 1.00 52.00 O ATOM 313 CB ILE A 20 -0.955 3.338 6.397 1.00 33.31 C ATOM 314 CG1 ILE A 20 -1.835 2.163 6.831 1.00 41.51 C ATOM 315 CG2 ILE A 20 -1.329 3.799 4.997 1.00 14.20 C ATOM 316 CD1 ILE A 20 -2.523 2.382 8.160 1.00 30.33 C ATOM 0 H ILE A 20 0.920 4.959 6.042 1.00 12.50 H new ATOM 0 HA ILE A 20 0.786 2.658 7.475 1.00 63.45 H new ATOM 0 HB ILE A 20 -1.121 4.166 7.086 1.00 33.31 H new ATOM 0 HG12 ILE A 20 -2.590 1.983 6.066 1.00 41.51 H new ATOM 0 HG13 ILE A 20 -1.222 1.264 6.892 1.00 41.51 H new ATOM 0 HG21 ILE A 20 -2.383 4.077 4.975 1.00 14.20 H new ATOM 0 HG22 ILE A 20 -0.721 4.661 4.723 1.00 14.20 H new ATOM 0 HG23 ILE A 20 -1.152 2.990 4.288 1.00 14.20 H new ATOM 0 HD11 ILE A 20 -3.129 1.510 8.404 1.00 30.33 H new ATOM 0 HD12 ILE A 20 -1.774 2.532 8.937 1.00 30.33 H new ATOM 0 HD13 ILE A 20 -3.163 3.262 8.098 1.00 30.33 H new ATOM 328 N LEU A 21 0.923 2.031 4.239 1.00 63.44 N ATOM 329 CA LEU A 21 1.153 0.984 3.251 1.00 2.14 C ATOM 330 C LEU A 21 2.278 0.054 3.694 1.00 61.42 C ATOM 331 O LEU A 21 2.162 -1.167 3.598 1.00 63.43 O ATOM 332 CB LEU A 21 1.493 1.602 1.893 1.00 20.54 C ATOM 333 CG LEU A 21 2.758 2.461 1.845 1.00 21.43 C ATOM 334 CD1 LEU A 21 3.954 1.626 1.417 1.00 73.33 C ATOM 335 CD2 LEU A 21 2.564 3.642 0.904 1.00 34.41 C ATOM 0 H LEU A 21 0.897 2.975 3.854 1.00 63.44 H new ATOM 0 HA LEU A 21 0.238 0.399 3.159 1.00 2.14 H new ATOM 0 HB2 LEU A 21 1.597 0.797 1.165 1.00 20.54 H new ATOM 0 HB3 LEU A 21 0.650 2.214 1.573 1.00 20.54 H new ATOM 0 HG LEU A 21 2.951 2.847 2.846 1.00 21.43 H new ATOM 0 HD11 LEU A 21 4.845 2.254 1.389 1.00 73.33 H new ATOM 0 HD12 LEU A 21 4.105 0.815 2.129 1.00 73.33 H new ATOM 0 HD13 LEU A 21 3.771 1.210 0.426 1.00 73.33 H new ATOM 0 HD21 LEU A 21 3.473 4.243 0.882 1.00 34.41 H new ATOM 0 HD22 LEU A 21 2.346 3.276 -0.099 1.00 34.41 H new ATOM 0 HD23 LEU A 21 1.733 4.254 1.255 1.00 34.41 H new ATOM 347 N ASN A 22 3.366 0.641 4.184 1.00 43.20 N ATOM 348 CA ASN A 22 4.511 -0.135 4.644 1.00 55.12 C ATOM 349 C ASN A 22 4.075 -1.221 5.624 1.00 2.22 C ATOM 350 O ASN A 22 4.181 -2.413 5.334 1.00 51.41 O ATOM 351 CB ASN A 22 5.541 0.781 5.308 1.00 13.40 C ATOM 352 CG ASN A 22 6.860 0.807 4.559 1.00 12.52 C ATOM 353 OD1 ASN A 22 7.552 -0.208 4.463 1.00 63.52 O ATOM 354 ND2 ASN A 22 7.213 1.968 4.023 1.00 42.24 N ATOM 0 H ASN A 22 3.478 1.651 4.272 1.00 43.20 H new ATOM 0 HA ASN A 22 4.965 -0.614 3.776 1.00 55.12 H new ATOM 0 HB2 ASN A 22 5.139 1.793 5.366 1.00 13.40 H new ATOM 0 HB3 ASN A 22 5.714 0.447 6.331 1.00 13.40 H new ATOM 0 HD21 ASN A 22 8.089 2.046 3.506 1.00 42.24 H new ATOM 0 HD22 ASN A 22 6.608 2.783 4.128 1.00 42.24 H new ATOM 361 N HIS A 23 3.581 -0.799 6.784 1.00 14.42 N ATOM 362 CA HIS A 23 3.127 -1.735 7.806 1.00 12.10 C ATOM 363 C HIS A 23 2.141 -2.743 7.221 1.00 54.34 C ATOM 364 O HIS A 23 2.179 -3.927 7.553 1.00 62.31 O ATOM 365 CB HIS A 23 2.475 -0.980 8.965 1.00 13.23 C ATOM 366 CG HIS A 23 0.987 -1.138 9.020 1.00 74.41 C ATOM 367 ND1 HIS A 23 0.113 -0.240 8.446 1.00 73.22 N ATOM 368 CD2 HIS A 23 0.219 -2.099 9.586 1.00 73.43 C ATOM 369 CE1 HIS A 23 -1.128 -0.640 8.658 1.00 25.02 C ATOM 370 NE2 HIS A 23 -1.091 -1.766 9.346 1.00 30.43 N ATOM 0 H HIS A 23 3.485 0.184 7.039 1.00 14.42 H new ATOM 0 HA HIS A 23 3.996 -2.278 8.178 1.00 12.10 H new ATOM 0 HB2 HIS A 23 2.904 -1.330 9.904 1.00 13.23 H new ATOM 0 HB3 HIS A 23 2.717 0.079 8.880 1.00 13.23 H new ATOM 0 HD1 HIS A 23 0.382 0.602 7.937 1.00 73.22 H new ATOM 0 HD2 HIS A 23 0.571 -2.966 10.126 1.00 73.43 H new ATOM 0 HE1 HIS A 23 -2.021 -0.132 8.325 1.00 25.02 H new ATOM 378 N MET A 24 1.260 -2.263 6.349 1.00 23.52 N ATOM 379 CA MET A 24 0.265 -3.122 5.718 1.00 12.03 C ATOM 380 C MET A 24 0.921 -4.355 5.107 1.00 11.42 C ATOM 381 O MET A 24 0.314 -5.425 5.038 1.00 43.20 O ATOM 382 CB MET A 24 -0.498 -2.348 4.641 1.00 31.13 C ATOM 383 CG MET A 24 -1.975 -2.168 4.954 1.00 53.54 C ATOM 384 SD MET A 24 -3.020 -3.339 4.066 1.00 15.14 S ATOM 385 CE MET A 24 -4.546 -3.202 4.994 1.00 43.24 C ATOM 0 H MET A 24 1.215 -1.285 6.064 1.00 23.52 H new ATOM 0 HA MET A 24 -0.436 -3.449 6.486 1.00 12.03 H new ATOM 0 HB2 MET A 24 -0.039 -1.367 4.516 1.00 31.13 H new ATOM 0 HB3 MET A 24 -0.398 -2.870 3.690 1.00 31.13 H new ATOM 0 HG2 MET A 24 -2.132 -2.287 6.026 1.00 53.54 H new ATOM 0 HG3 MET A 24 -2.276 -1.152 4.698 1.00 53.54 H new ATOM 0 HE1 MET A 24 -5.294 -3.869 4.565 1.00 43.24 H new ATOM 0 HE2 MET A 24 -4.366 -3.479 6.033 1.00 43.24 H new ATOM 0 HE3 MET A 24 -4.908 -2.175 4.950 1.00 43.24 H new ATOM 395 N LYS A 25 2.164 -4.200 4.662 1.00 33.32 N ATOM 396 CA LYS A 25 2.903 -5.302 4.057 1.00 33.30 C ATOM 397 C LYS A 25 2.810 -6.559 4.917 1.00 63.54 C ATOM 398 O LYS A 25 2.784 -7.674 4.400 1.00 13.43 O ATOM 399 CB LYS A 25 4.371 -4.912 3.863 1.00 32.22 C ATOM 400 CG LYS A 25 4.578 -3.816 2.832 1.00 30.50 C ATOM 401 CD LYS A 25 6.001 -3.284 2.862 1.00 61.43 C ATOM 402 CE LYS A 25 6.254 -2.307 1.725 1.00 52.45 C ATOM 403 NZ LYS A 25 7.626 -1.731 1.784 1.00 44.24 N ATOM 0 H LYS A 25 2.681 -3.322 4.709 1.00 33.32 H new ATOM 0 HA LYS A 25 2.457 -5.515 3.085 1.00 33.30 H new ATOM 0 HB2 LYS A 25 4.780 -4.583 4.818 1.00 32.22 H new ATOM 0 HB3 LYS A 25 4.936 -5.794 3.562 1.00 32.22 H new ATOM 0 HG2 LYS A 25 4.354 -4.203 1.838 1.00 30.50 H new ATOM 0 HG3 LYS A 25 3.880 -3.001 3.021 1.00 30.50 H new ATOM 0 HD2 LYS A 25 6.186 -2.790 3.816 1.00 61.43 H new ATOM 0 HD3 LYS A 25 6.703 -4.115 2.792 1.00 61.43 H new ATOM 0 HE2 LYS A 25 6.114 -2.816 0.771 1.00 52.45 H new ATOM 0 HE3 LYS A 25 5.520 -1.502 1.768 1.00 52.45 H new ATOM 0 HZ1 LYS A 25 7.777 -1.109 0.964 1.00 44.24 H new ATOM 0 HZ2 LYS A 25 7.734 -1.181 2.660 1.00 44.24 H new ATOM 0 HZ3 LYS A 25 8.326 -2.500 1.769 1.00 44.24 H new ATOM 417 N ARG A 26 2.756 -6.368 6.232 1.00 40.12 N ATOM 418 CA ARG A 26 2.665 -7.486 7.163 1.00 4.10 C ATOM 419 C ARG A 26 1.577 -8.465 6.731 1.00 41.11 C ATOM 420 O ARG A 26 1.697 -9.672 6.937 1.00 53.02 O ATOM 421 CB ARG A 26 2.378 -6.978 8.577 1.00 10.31 C ATOM 422 CG ARG A 26 0.951 -6.488 8.769 1.00 53.35 C ATOM 423 CD ARG A 26 0.711 -6.023 10.197 1.00 1.11 C ATOM 424 NE ARG A 26 -0.608 -6.417 10.685 1.00 64.52 N ATOM 425 CZ ARG A 26 -1.735 -5.810 10.328 1.00 40.51 C ATOM 426 NH1 ARG A 26 -1.702 -4.788 9.482 1.00 70.11 N ATOM 427 NH2 ARG A 26 -2.897 -6.225 10.814 1.00 34.14 N ATOM 0 H ARG A 26 2.774 -5.450 6.676 1.00 40.12 H new ATOM 0 HA ARG A 26 3.622 -8.008 7.160 1.00 4.10 H new ATOM 0 HB2 ARG A 26 2.578 -7.779 9.289 1.00 10.31 H new ATOM 0 HB3 ARG A 26 3.067 -6.166 8.809 1.00 10.31 H new ATOM 0 HG2 ARG A 26 0.750 -5.668 8.079 1.00 53.35 H new ATOM 0 HG3 ARG A 26 0.254 -7.289 8.524 1.00 53.35 H new ATOM 0 HD2 ARG A 26 1.479 -6.441 10.848 1.00 1.11 H new ATOM 0 HD3 ARG A 26 0.807 -4.938 10.246 1.00 1.11 H new ATOM 0 HE ARG A 26 -0.667 -7.201 11.335 1.00 64.52 H new ATOM 0 HH11 ARG A 26 -0.810 -4.467 9.104 1.00 70.11 H new ATOM 0 HH12 ARG A 26 -2.568 -4.324 9.209 1.00 70.11 H new ATOM 0 HH21 ARG A 26 -2.927 -7.011 11.463 1.00 34.14 H new ATOM 0 HH22 ARG A 26 -3.761 -5.758 10.539 1.00 34.14 H new ATOM 441 N ALA A 27 0.515 -7.935 6.132 1.00 14.13 N ATOM 442 CA ALA A 27 -0.593 -8.761 5.671 1.00 15.45 C ATOM 443 C ALA A 27 -0.265 -9.424 4.337 1.00 12.23 C ATOM 444 O ALA A 27 -0.590 -10.591 4.115 1.00 13.31 O ATOM 445 CB ALA A 27 -1.860 -7.926 5.550 1.00 13.32 C ATOM 0 H ALA A 27 0.399 -6.937 5.955 1.00 14.13 H new ATOM 0 HA ALA A 27 -0.758 -9.547 6.407 1.00 15.45 H new ATOM 0 HB1 ALA A 27 -2.680 -8.556 5.205 1.00 13.32 H new ATOM 0 HB2 ALA A 27 -2.112 -7.504 6.523 1.00 13.32 H new ATOM 0 HB3 ALA A 27 -1.697 -7.119 4.836 1.00 13.32 H new ATOM 451 N THR A 28 0.379 -8.672 3.450 1.00 4.21 N ATOM 452 CA THR A 28 0.749 -9.186 2.137 1.00 71.22 C ATOM 453 C THR A 28 1.809 -10.276 2.251 1.00 64.23 C ATOM 454 O THR A 28 1.980 -11.084 1.340 1.00 72.43 O ATOM 455 CB THR A 28 1.279 -8.064 1.223 1.00 30.14 C ATOM 456 OG1 THR A 28 2.571 -7.639 1.669 1.00 50.30 O ATOM 457 CG2 THR A 28 0.325 -6.879 1.213 1.00 3.12 C ATOM 0 H THR A 28 0.655 -7.704 3.617 1.00 4.21 H new ATOM 0 HA THR A 28 -0.155 -9.607 1.697 1.00 71.22 H new ATOM 0 HB THR A 28 1.356 -8.457 0.209 1.00 30.14 H new ATOM 0 HG1 THR A 28 2.604 -7.665 2.648 1.00 50.30 H new ATOM 0 HG21 THR A 28 0.720 -6.100 0.561 1.00 3.12 H new ATOM 0 HG22 THR A 28 -0.650 -7.200 0.846 1.00 3.12 H new ATOM 0 HG23 THR A 28 0.221 -6.487 2.225 1.00 3.12 H new ATOM 465 N GLN A 29 2.516 -10.290 3.377 1.00 21.22 N ATOM 466 CA GLN A 29 3.560 -11.282 3.609 1.00 11.11 C ATOM 467 C GLN A 29 4.362 -11.537 2.337 1.00 43.33 C ATOM 468 O GLN A 29 4.809 -12.657 2.088 1.00 25.12 O ATOM 469 CB GLN A 29 2.947 -12.591 4.110 1.00 24.32 C ATOM 470 CG GLN A 29 1.703 -12.393 4.961 1.00 71.51 C ATOM 471 CD GLN A 29 1.517 -13.494 5.987 1.00 33.24 C ATOM 472 OE1 GLN A 29 0.844 -14.493 5.728 1.00 45.24 O ATOM 473 NE2 GLN A 29 2.114 -13.318 7.160 1.00 30.31 N ATOM 0 H GLN A 29 2.385 -9.627 4.141 1.00 21.22 H new ATOM 0 HA GLN A 29 4.235 -10.890 4.370 1.00 11.11 H new ATOM 0 HB2 GLN A 29 2.695 -13.216 3.253 1.00 24.32 H new ATOM 0 HB3 GLN A 29 3.693 -13.133 4.692 1.00 24.32 H new ATOM 0 HG2 GLN A 29 1.766 -11.432 5.472 1.00 71.51 H new ATOM 0 HG3 GLN A 29 0.827 -12.353 4.314 1.00 71.51 H new ATOM 0 HE21 GLN A 29 2.662 -12.475 7.332 1.00 30.31 H new ATOM 0 HE22 GLN A 29 2.025 -14.026 7.889 1.00 30.31 H new ATOM 482 N ILE A 30 4.540 -10.491 1.537 1.00 62.13 N ATOM 483 CA ILE A 30 5.289 -10.602 0.291 1.00 25.42 C ATOM 484 C ILE A 30 6.068 -9.323 0.003 1.00 2.44 C ATOM 485 O ILE A 30 5.685 -8.509 -0.838 1.00 60.41 O ATOM 486 CB ILE A 30 4.359 -10.903 -0.899 1.00 43.21 C ATOM 487 CG1 ILE A 30 5.157 -10.922 -2.205 1.00 73.13 C ATOM 488 CG2 ILE A 30 3.240 -9.875 -0.971 1.00 3.12 C ATOM 489 CD1 ILE A 30 4.570 -11.834 -3.259 1.00 34.41 C ATOM 0 H ILE A 30 4.176 -9.558 1.729 1.00 62.13 H new ATOM 0 HA ILE A 30 5.987 -11.430 0.414 1.00 25.42 H new ATOM 0 HB ILE A 30 3.913 -11.887 -0.753 1.00 43.21 H new ATOM 0 HG12 ILE A 30 5.212 -9.909 -2.603 1.00 73.13 H new ATOM 0 HG13 ILE A 30 6.179 -11.236 -1.992 1.00 73.13 H new ATOM 0 HG21 ILE A 30 2.592 -10.102 -1.817 1.00 3.12 H new ATOM 0 HG22 ILE A 30 2.658 -9.905 -0.050 1.00 3.12 H new ATOM 0 HG23 ILE A 30 3.667 -8.880 -1.098 1.00 3.12 H new ATOM 0 HD11 ILE A 30 5.187 -11.797 -4.157 1.00 34.41 H new ATOM 0 HD12 ILE A 30 4.541 -12.856 -2.881 1.00 34.41 H new ATOM 0 HD13 ILE A 30 3.559 -11.507 -3.500 1.00 34.41 H new ATOM 501 N PRO A 31 7.190 -9.141 0.714 1.00 72.34 N ATOM 502 CA PRO A 31 8.050 -7.965 0.550 1.00 21.31 C ATOM 503 C PRO A 31 8.780 -7.962 -0.788 1.00 51.42 C ATOM 504 O PRO A 31 8.503 -8.787 -1.659 1.00 54.34 O ATOM 505 CB PRO A 31 9.047 -8.090 1.705 1.00 4.44 C ATOM 506 CG PRO A 31 9.090 -9.548 2.011 1.00 42.21 C ATOM 507 CD PRO A 31 7.708 -10.070 1.732 1.00 20.13 C ATOM 0 HA PRO A 31 7.478 -7.037 0.562 1.00 21.31 H new ATOM 0 HB2 PRO A 31 10.031 -7.716 1.421 1.00 4.44 H new ATOM 0 HB3 PRO A 31 8.724 -7.513 2.571 1.00 4.44 H new ATOM 0 HG2 PRO A 31 9.831 -10.055 1.393 1.00 42.21 H new ATOM 0 HG3 PRO A 31 9.370 -9.721 3.050 1.00 42.21 H new ATOM 0 HD2 PRO A 31 7.733 -11.096 1.364 1.00 20.13 H new ATOM 0 HD3 PRO A 31 7.089 -10.068 2.629 1.00 20.13 H new ATOM 515 N SER A 32 9.715 -7.031 -0.945 1.00 61.14 N ATOM 516 CA SER A 32 10.485 -6.919 -2.179 1.00 24.02 C ATOM 517 C SER A 32 11.982 -6.983 -1.894 1.00 23.24 C ATOM 518 O SER A 32 12.793 -6.446 -2.649 1.00 61.23 O ATOM 519 CB SER A 32 10.147 -5.612 -2.899 1.00 24.24 C ATOM 520 OG SER A 32 10.290 -4.500 -2.032 1.00 33.20 O ATOM 0 H SER A 32 9.958 -6.343 -0.233 1.00 61.14 H new ATOM 0 HA SER A 32 10.219 -7.759 -2.821 1.00 24.02 H new ATOM 0 HB2 SER A 32 10.800 -5.490 -3.763 1.00 24.24 H new ATOM 0 HB3 SER A 32 9.125 -5.654 -3.276 1.00 24.24 H new ATOM 0 HG SER A 32 10.070 -3.677 -2.516 1.00 33.20 H new ATOM 526 N TYR A 33 12.341 -7.645 -0.799 1.00 23.11 N ATOM 527 CA TYR A 33 13.740 -7.778 -0.411 1.00 52.14 C ATOM 528 C TYR A 33 14.576 -8.319 -1.567 1.00 15.33 C ATOM 529 O TYR A 33 15.708 -7.887 -1.786 1.00 12.23 O ATOM 530 CB TYR A 33 13.870 -8.700 0.802 1.00 23.43 C ATOM 531 CG TYR A 33 13.646 -10.161 0.479 1.00 62.30 C ATOM 532 CD1 TYR A 33 12.389 -10.627 0.114 1.00 14.11 C ATOM 533 CD2 TYR A 33 14.692 -11.073 0.540 1.00 24.13 C ATOM 534 CE1 TYR A 33 12.180 -11.961 -0.181 1.00 61.32 C ATOM 535 CE2 TYR A 33 14.492 -12.408 0.245 1.00 22.21 C ATOM 536 CZ TYR A 33 13.235 -12.847 -0.114 1.00 32.53 C ATOM 537 OH TYR A 33 13.031 -14.176 -0.408 1.00 4.42 O ATOM 0 H TYR A 33 11.683 -8.098 -0.165 1.00 23.11 H new ATOM 0 HA TYR A 33 14.113 -6.788 -0.148 1.00 52.14 H new ATOM 0 HB2 TYR A 33 14.864 -8.580 1.234 1.00 23.43 H new ATOM 0 HB3 TYR A 33 13.152 -8.390 1.562 1.00 23.43 H new ATOM 0 HD1 TYR A 33 11.561 -9.935 0.060 1.00 14.11 H new ATOM 0 HD2 TYR A 33 15.677 -10.733 0.823 1.00 24.13 H new ATOM 0 HE1 TYR A 33 11.197 -12.308 -0.462 1.00 61.32 H new ATOM 0 HE2 TYR A 33 15.316 -13.104 0.295 1.00 22.21 H new ATOM 0 HH TYR A 33 13.875 -14.665 -0.314 1.00 4.42 H new ATOM 547 N LYS A 34 14.010 -9.269 -2.303 1.00 41.41 N ATOM 548 CA LYS A 34 14.700 -9.871 -3.439 1.00 52.15 C ATOM 549 C LYS A 34 16.141 -10.219 -3.078 1.00 42.44 C ATOM 550 O LYS A 34 17.063 -9.449 -3.349 1.00 3.11 O ATOM 551 CB LYS A 34 14.679 -8.918 -4.638 1.00 33.25 C ATOM 552 CG LYS A 34 13.281 -8.509 -5.064 1.00 21.12 C ATOM 553 CD LYS A 34 12.502 -9.686 -5.627 1.00 64.11 C ATOM 554 CE LYS A 34 12.851 -9.938 -7.086 1.00 74.13 C ATOM 555 NZ LYS A 34 11.787 -10.708 -7.787 1.00 34.12 N ATOM 0 H LYS A 34 13.075 -9.639 -2.134 1.00 41.41 H new ATOM 0 HA LYS A 34 14.178 -10.791 -3.704 1.00 52.15 H new ATOM 0 HB2 LYS A 34 15.251 -8.024 -4.391 1.00 33.25 H new ATOM 0 HB3 LYS A 34 15.181 -9.395 -5.480 1.00 33.25 H new ATOM 0 HG2 LYS A 34 12.747 -8.093 -4.210 1.00 21.12 H new ATOM 0 HG3 LYS A 34 13.344 -7.721 -5.815 1.00 21.12 H new ATOM 0 HD2 LYS A 34 12.716 -10.580 -5.041 1.00 64.11 H new ATOM 0 HD3 LYS A 34 11.433 -9.494 -5.535 1.00 64.11 H new ATOM 0 HE2 LYS A 34 13.003 -8.985 -7.593 1.00 74.13 H new ATOM 0 HE3 LYS A 34 13.793 -10.484 -7.145 1.00 74.13 H new ATOM 0 HZ1 LYS A 34 12.063 -10.859 -8.778 1.00 34.12 H new ATOM 0 HZ2 LYS A 34 11.659 -11.628 -7.320 1.00 34.12 H new ATOM 0 HZ3 LYS A 34 10.894 -10.176 -7.754 1.00 34.12 H new ATOM 569 N LYS A 35 16.328 -11.382 -2.466 1.00 35.31 N ATOM 570 CA LYS A 35 17.657 -11.834 -2.070 1.00 34.54 C ATOM 571 C LYS A 35 18.437 -12.351 -3.274 1.00 2.51 C ATOM 572 O LYS A 35 19.668 -12.319 -3.289 1.00 41.45 O ATOM 573 CB LYS A 35 17.548 -12.933 -1.009 1.00 55.12 C ATOM 574 CG LYS A 35 18.869 -13.620 -0.709 1.00 52.31 C ATOM 575 CD LYS A 35 19.907 -12.636 -0.196 1.00 24.42 C ATOM 576 CE LYS A 35 21.155 -13.350 0.299 1.00 50.02 C ATOM 577 NZ LYS A 35 22.139 -13.572 -0.797 1.00 73.41 N ATOM 0 H LYS A 35 15.576 -12.030 -2.233 1.00 35.31 H new ATOM 0 HA LYS A 35 18.194 -10.983 -1.650 1.00 34.54 H new ATOM 0 HB2 LYS A 35 17.155 -12.501 -0.089 1.00 55.12 H new ATOM 0 HB3 LYS A 35 16.827 -13.679 -1.343 1.00 55.12 H new ATOM 0 HG2 LYS A 35 18.712 -14.404 0.032 1.00 52.31 H new ATOM 0 HG3 LYS A 35 19.241 -14.105 -1.612 1.00 52.31 H new ATOM 0 HD2 LYS A 35 20.176 -11.941 -0.992 1.00 24.42 H new ATOM 0 HD3 LYS A 35 19.480 -12.044 0.614 1.00 24.42 H new ATOM 0 HE2 LYS A 35 21.620 -12.762 1.091 1.00 50.02 H new ATOM 0 HE3 LYS A 35 20.876 -14.309 0.736 1.00 50.02 H new ATOM 0 HZ1 LYS A 35 22.975 -14.061 -0.419 1.00 73.41 H new ATOM 0 HZ2 LYS A 35 21.704 -14.154 -1.541 1.00 73.41 H new ATOM 0 HZ3 LYS A 35 22.425 -12.656 -1.197 1.00 73.41 H new ATOM 591 N LEU A 36 17.714 -12.826 -4.282 1.00 32.42 N ATOM 592 CA LEU A 36 18.339 -13.349 -5.493 1.00 63.21 C ATOM 593 C LEU A 36 19.139 -12.263 -6.204 1.00 61.31 C ATOM 594 O LEU A 36 20.142 -12.546 -6.860 1.00 22.14 O ATOM 595 CB LEU A 36 17.275 -13.915 -6.436 1.00 60.45 C ATOM 596 CG LEU A 36 17.780 -14.432 -7.782 1.00 0.54 C ATOM 597 CD1 LEU A 36 18.745 -15.591 -7.582 1.00 70.11 C ATOM 598 CD2 LEU A 36 16.613 -14.854 -8.664 1.00 74.04 C ATOM 0 H LEU A 36 16.695 -12.860 -4.285 1.00 32.42 H new ATOM 0 HA LEU A 36 19.022 -14.148 -5.205 1.00 63.21 H new ATOM 0 HB2 LEU A 36 16.762 -14.730 -5.925 1.00 60.45 H new ATOM 0 HB3 LEU A 36 16.533 -13.139 -6.623 1.00 60.45 H new ATOM 0 HG LEU A 36 18.314 -13.624 -8.282 1.00 0.54 H new ATOM 0 HD11 LEU A 36 19.094 -15.946 -8.552 1.00 70.11 H new ATOM 0 HD12 LEU A 36 19.597 -15.257 -6.990 1.00 70.11 H new ATOM 0 HD13 LEU A 36 18.237 -16.402 -7.061 1.00 70.11 H new ATOM 0 HD21 LEU A 36 16.992 -15.219 -9.618 1.00 74.04 H new ATOM 0 HD22 LEU A 36 16.051 -15.646 -8.169 1.00 74.04 H new ATOM 0 HD23 LEU A 36 15.959 -13.999 -8.836 1.00 74.04 H new ATOM 610 N ILE A 37 18.691 -11.019 -6.067 1.00 13.34 N ATOM 611 CA ILE A 37 19.368 -9.891 -6.694 1.00 3.21 C ATOM 612 C ILE A 37 19.894 -8.915 -5.648 1.00 53.22 C ATOM 613 O ILE A 37 19.154 -8.472 -4.770 1.00 34.42 O ATOM 614 CB ILE A 37 18.432 -9.137 -7.658 1.00 52.32 C ATOM 615 CG1 ILE A 37 17.758 -10.118 -8.620 1.00 74.31 C ATOM 616 CG2 ILE A 37 19.206 -8.078 -8.429 1.00 32.24 C ATOM 617 CD1 ILE A 37 18.730 -10.839 -9.527 1.00 11.12 C ATOM 0 H ILE A 37 17.863 -10.767 -5.528 1.00 13.34 H new ATOM 0 HA ILE A 37 20.205 -10.301 -7.259 1.00 3.21 H new ATOM 0 HB ILE A 37 17.658 -8.639 -7.074 1.00 52.32 H new ATOM 0 HG12 ILE A 37 17.198 -10.854 -8.043 1.00 74.31 H new ATOM 0 HG13 ILE A 37 17.036 -9.577 -9.232 1.00 74.31 H new ATOM 0 HG21 ILE A 37 18.531 -7.554 -9.106 1.00 32.24 H new ATOM 0 HG22 ILE A 37 19.643 -7.366 -7.729 1.00 32.24 H new ATOM 0 HG23 ILE A 37 19.999 -8.554 -9.005 1.00 32.24 H new ATOM 0 HD11 ILE A 37 18.182 -11.517 -10.181 1.00 11.12 H new ATOM 0 HD12 ILE A 37 19.272 -10.111 -10.131 1.00 11.12 H new ATOM 0 HD13 ILE A 37 19.437 -11.408 -8.924 1.00 11.12 H new ATOM 629 N MET A 38 21.177 -8.582 -5.748 1.00 2.11 N ATOM 630 CA MET A 38 21.802 -7.655 -4.812 1.00 20.31 C ATOM 631 C MET A 38 21.723 -6.223 -5.330 1.00 61.32 C ATOM 632 O MET A 38 21.730 -5.269 -4.551 1.00 2.32 O ATOM 633 CB MET A 38 23.262 -8.044 -4.573 1.00 50.50 C ATOM 634 CG MET A 38 23.427 -9.323 -3.768 1.00 62.14 C ATOM 635 SD MET A 38 24.985 -9.375 -2.862 1.00 32.44 S ATOM 636 CE MET A 38 26.136 -9.728 -4.187 1.00 5.24 C ATOM 0 H MET A 38 21.804 -8.941 -6.468 1.00 2.11 H new ATOM 0 HA MET A 38 21.260 -7.711 -3.868 1.00 20.31 H new ATOM 0 HB2 MET A 38 23.760 -8.164 -5.535 1.00 50.50 H new ATOM 0 HB3 MET A 38 23.766 -7.229 -4.053 1.00 50.50 H new ATOM 0 HG2 MET A 38 22.599 -9.415 -3.065 1.00 62.14 H new ATOM 0 HG3 MET A 38 23.372 -10.180 -4.439 1.00 62.14 H new ATOM 0 HE1 MET A 38 27.147 -9.791 -3.784 1.00 5.24 H new ATOM 0 HE2 MET A 38 25.872 -10.676 -4.655 1.00 5.24 H new ATOM 0 HE3 MET A 38 26.091 -8.932 -4.930 1.00 5.24 H new ATOM 646 N TYR A 39 21.648 -6.079 -6.649 1.00 22.53 N ATOM 647 CA TYR A 39 21.570 -4.763 -7.270 1.00 44.43 C ATOM 648 C TYR A 39 20.138 -4.235 -7.252 1.00 53.23 C ATOM 649 O TYR A 39 19.482 -4.158 -8.289 1.00 0.21 O ATOM 650 CB TYR A 39 22.085 -4.824 -8.710 1.00 72.42 C ATOM 651 CG TYR A 39 23.591 -4.902 -8.811 1.00 31.20 C ATOM 652 CD1 TYR A 39 24.290 -5.965 -8.252 1.00 53.43 C ATOM 653 CD2 TYR A 39 24.316 -3.914 -9.467 1.00 31.24 C ATOM 654 CE1 TYR A 39 25.667 -6.040 -8.342 1.00 51.12 C ATOM 655 CE2 TYR A 39 25.692 -3.982 -9.562 1.00 1.51 C ATOM 656 CZ TYR A 39 26.364 -5.046 -8.998 1.00 5.14 C ATOM 657 OH TYR A 39 27.734 -5.118 -9.091 1.00 55.03 O ATOM 658 OXT TYR A 39 19.523 -3.805 -5.953 1.00 35.92 O ATOM 0 H TYR A 39 21.640 -6.858 -7.308 1.00 22.53 H new ATOM 0 HA TYR A 39 22.196 -4.081 -6.695 1.00 44.43 H new ATOM 0 HB2 TYR A 39 21.650 -5.692 -9.206 1.00 72.42 H new ATOM 0 HB3 TYR A 39 21.738 -3.942 -9.249 1.00 72.42 H new ATOM 0 HD1 TYR A 39 23.748 -6.746 -7.739 1.00 53.43 H new ATOM 0 HD2 TYR A 39 23.794 -3.079 -9.910 1.00 31.24 H new ATOM 0 HE1 TYR A 39 26.195 -6.873 -7.901 1.00 51.12 H new ATOM 0 HE2 TYR A 39 26.239 -3.205 -10.076 1.00 1.51 H new ATOM 0 HH TYR A 39 28.070 -4.341 -9.585 1.00 55.03 H new TER 668 TYR A 39