USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 438 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 34 TYR OH : rot 2:sc= 0.301! USER MOD Set 1.2: A 40 LYS NZ :NH3+ 176:sc= -0.762 (180deg=-2.02!) USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 19 SER OG : rot -29:sc= 1.91 USER MOD Set 2.3: A 51 THR OG1 : rot -86:sc= -1.1! USER MOD Single : A 6 GLN : amide:sc= -1.25 K(o=-1.3,f=-4.5!) USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-0.72,f=0) USER MOD Single : A 10 SER OG : rot -96:sc= 1.29 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.26 K(o=-0.26,f=-2.4!) USER MOD Single : A 21 LYS NZ :NH3+ 167:sc= -0.956! (180deg=-2.59!) USER MOD Single : A 28 SER OG : rot -21:sc= 0.249 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.943 K(o=-0.94,f=-2.1) USER MOD Single : A 46 LYS NZ :NH3+ -158:sc= 1.91 (180deg=0.305!) USER MOD Single : A 48 LYS NZ :NH3+ -126:sc= 0.796 (180deg=-0.0535) USER MOD Single : A 57 MET CE :methyl -166:sc= -0.0783 (180deg=-0.344) USER MOD Single : A 58 ASN : amide:sc= 1.24 K(o=1.2,f=-0.2) USER MOD Single : A 60 LYS NZ :NH3+ -165:sc= 2.06 (180deg=1.86) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.443 5.084 4.498 1.00 0.00 N ATOM 22 CA CYS A 2 2.795 6.227 3.875 1.00 0.00 C ATOM 23 C CYS A 2 3.161 7.602 4.575 1.00 0.00 C ATOM 24 O CYS A 2 2.838 8.684 4.053 1.00 0.00 O ATOM 25 CB CYS A 2 1.316 6.057 3.849 1.00 0.00 C ATOM 26 SG CYS A 2 0.494 7.275 2.830 1.00 0.00 S ATOM 0 HA CYS A 2 3.175 6.267 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.076 5.060 3.480 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.930 6.121 4.866 1.00 0.00 H new ATOM 31 N GLU A 3 3.878 7.536 5.693 1.00 0.00 N ATOM 32 CA GLU A 3 4.201 8.702 6.547 1.00 0.00 C ATOM 33 C GLU A 3 4.909 9.837 5.820 1.00 0.00 C ATOM 34 O GLU A 3 4.327 10.873 5.591 1.00 0.00 O ATOM 35 CB GLU A 3 4.942 8.339 7.878 1.00 0.00 C ATOM 36 CG GLU A 3 6.259 7.538 7.795 1.00 0.00 C ATOM 37 CD GLU A 3 6.082 6.152 7.264 1.00 0.00 C ATOM 38 OE1 GLU A 3 6.103 5.978 6.034 1.00 0.00 O ATOM 39 OE2 GLU A 3 5.862 5.229 8.057 1.00 0.00 O ATOM 0 H GLU A 3 4.263 6.661 6.047 1.00 0.00 H new ATOM 0 HA GLU A 3 3.216 9.076 6.826 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.153 9.270 8.404 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.248 7.772 8.499 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.962 8.075 7.159 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.705 7.484 8.788 1.00 0.00 H new ATOM 46 N ARG A 4 6.152 9.659 5.456 1.00 0.00 N ATOM 47 CA ARG A 4 6.830 10.693 4.729 1.00 0.00 C ATOM 48 C ARG A 4 6.477 10.590 3.263 1.00 0.00 C ATOM 49 O ARG A 4 6.745 11.488 2.476 1.00 0.00 O ATOM 50 CB ARG A 4 8.365 10.699 5.008 1.00 0.00 C ATOM 51 CG ARG A 4 9.275 9.677 4.273 1.00 0.00 C ATOM 52 CD ARG A 4 9.760 10.181 2.886 1.00 0.00 C ATOM 53 NE ARG A 4 9.061 9.542 1.773 1.00 0.00 N ATOM 54 CZ ARG A 4 8.816 10.058 0.555 1.00 0.00 C ATOM 55 NH1 ARG A 4 9.151 11.314 0.259 1.00 0.00 N ATOM 56 NH2 ARG A 4 8.204 9.305 -0.346 1.00 0.00 N ATOM 0 H ARG A 4 6.705 8.823 5.648 1.00 0.00 H new ATOM 0 HA ARG A 4 6.486 11.666 5.081 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.737 11.696 4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.504 10.551 6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.142 9.457 4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.730 8.742 4.143 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.617 11.260 2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.830 9.995 2.791 1.00 0.00 H new ATOM 0 HE ARG A 4 8.719 8.595 1.939 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.601 11.901 0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.957 11.688 -0.670 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.927 8.352 -0.111 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.009 9.678 -1.275 1.00 0.00 H new ATOM 70 N GLU A 5 5.841 9.478 2.946 1.00 0.00 N ATOM 71 CA GLU A 5 5.435 9.119 1.617 1.00 0.00 C ATOM 72 C GLU A 5 4.373 10.139 1.073 1.00 0.00 C ATOM 73 O GLU A 5 4.548 10.696 -0.005 1.00 0.00 O ATOM 74 CB GLU A 5 4.874 7.685 1.648 1.00 0.00 C ATOM 75 CG GLU A 5 5.783 6.603 2.356 1.00 0.00 C ATOM 76 CD GLU A 5 7.132 6.384 1.668 1.00 0.00 C ATOM 77 OE1 GLU A 5 8.022 7.206 1.831 1.00 0.00 O ATOM 78 OE2 GLU A 5 7.300 5.384 0.945 1.00 0.00 O ATOM 0 H GLU A 5 5.587 8.777 3.642 1.00 0.00 H new ATOM 0 HA GLU A 5 6.289 9.154 0.941 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.907 7.705 2.151 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.693 7.364 0.622 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.957 6.907 3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.245 5.656 2.390 1.00 0.00 H new ATOM 85 N GLN A 6 3.267 10.355 1.827 1.00 0.00 N ATOM 86 CA GLN A 6 2.243 11.372 1.474 1.00 0.00 C ATOM 87 C GLN A 6 1.537 11.885 2.702 1.00 0.00 C ATOM 88 O GLN A 6 0.491 12.520 2.622 1.00 0.00 O ATOM 89 CB GLN A 6 1.221 10.896 0.429 1.00 0.00 C ATOM 90 CG GLN A 6 1.019 9.418 0.329 1.00 0.00 C ATOM 91 CD GLN A 6 -0.056 9.068 -0.693 1.00 0.00 C ATOM 92 OE1 GLN A 6 -1.223 8.947 -0.370 1.00 0.00 O ATOM 93 NE2 GLN A 6 0.318 8.964 -1.935 1.00 0.00 N ATOM 0 H GLN A 6 3.061 9.840 2.683 1.00 0.00 H new ATOM 0 HA GLN A 6 2.797 12.187 1.009 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.260 11.359 0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.532 11.266 -0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.958 8.940 0.049 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.738 9.022 1.305 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.302 9.069 -2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.373 8.777 -2.662 1.00 0.00 H new ATOM 102 N GLN A 7 2.162 11.649 3.822 1.00 0.00 N ATOM 103 CA GLN A 7 1.711 12.074 5.134 1.00 0.00 C ATOM 104 C GLN A 7 0.444 11.390 5.645 1.00 0.00 C ATOM 105 O GLN A 7 -0.264 11.925 6.500 1.00 0.00 O ATOM 106 CB GLN A 7 1.674 13.586 5.262 1.00 0.00 C ATOM 107 CG GLN A 7 3.034 14.222 5.040 1.00 0.00 C ATOM 108 CD GLN A 7 3.000 15.742 5.060 1.00 0.00 C ATOM 109 OE1 GLN A 7 2.087 16.311 5.813 1.00 0.00 O flip ATOM 110 NE2 GLN A 7 3.791 16.400 4.406 1.00 0.00 N flip ATOM 0 H GLN A 7 3.041 11.132 3.855 1.00 0.00 H new ATOM 0 HA GLN A 7 2.478 11.713 5.820 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.965 13.991 4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.308 13.855 6.253 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.721 13.871 5.810 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.431 13.887 4.082 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.490 15.932 3.830 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.754 17.419 4.435 1.00 0.00 H new ATOM 119 N LEU A 8 0.207 10.201 5.180 1.00 0.00 N ATOM 120 CA LEU A 8 -0.868 9.386 5.688 1.00 0.00 C ATOM 121 C LEU A 8 -0.258 8.221 6.382 1.00 0.00 C ATOM 122 O LEU A 8 0.950 8.130 6.510 1.00 0.00 O ATOM 123 CB LEU A 8 -1.783 8.813 4.573 1.00 0.00 C ATOM 124 CG LEU A 8 -2.593 9.764 3.724 1.00 0.00 C ATOM 125 CD1 LEU A 8 -3.225 10.827 4.568 1.00 0.00 C ATOM 126 CD2 LEU A 8 -1.811 10.292 2.535 1.00 0.00 C ATOM 0 H LEU A 8 0.751 9.763 4.437 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.476 10.017 6.337 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.155 8.227 3.902 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.479 8.119 5.044 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.415 9.205 3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.803 11.499 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.885 10.364 5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.448 11.392 5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.440 10.971 1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.929 10.826 2.888 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.502 9.459 1.904 1.00 0.00 H new ATOM 138 N GLU A 9 -1.080 7.361 6.830 1.00 0.00 N ATOM 139 CA GLU A 9 -0.637 6.072 7.268 1.00 0.00 C ATOM 140 C GLU A 9 -1.255 5.112 6.299 1.00 0.00 C ATOM 141 O GLU A 9 -2.221 5.476 5.589 1.00 0.00 O ATOM 142 CB GLU A 9 -0.983 5.765 8.747 1.00 0.00 C ATOM 143 CG GLU A 9 -0.538 4.367 9.274 1.00 0.00 C ATOM 144 CD GLU A 9 0.934 4.006 8.991 1.00 0.00 C ATOM 145 OE1 GLU A 9 1.832 4.523 9.642 1.00 0.00 O ATOM 146 OE2 GLU A 9 1.194 3.174 8.066 1.00 0.00 O ATOM 0 H GLU A 9 -2.085 7.516 6.910 1.00 0.00 H new ATOM 0 HA GLU A 9 0.451 6.002 7.266 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.525 6.531 9.374 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.062 5.853 8.873 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.706 4.330 10.350 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.176 3.606 8.826 1.00 0.00 H new ATOM 153 N SER A 10 -0.695 3.977 6.201 1.00 0.00 N ATOM 154 CA SER A 10 -1.072 3.013 5.271 1.00 0.00 C ATOM 155 C SER A 10 -2.515 2.461 5.492 1.00 0.00 C ATOM 156 O SER A 10 -3.118 2.613 6.563 1.00 0.00 O ATOM 157 CB SER A 10 -0.053 1.930 5.367 1.00 0.00 C ATOM 158 OG SER A 10 -0.025 1.337 6.654 1.00 0.00 O ATOM 0 H SER A 10 0.077 3.685 6.800 1.00 0.00 H new ATOM 0 HA SER A 10 -1.106 3.455 4.275 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.266 1.165 4.620 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.931 2.337 5.134 1.00 0.00 H new ATOM 0 HG SER A 10 0.681 1.754 7.191 1.00 0.00 H new ATOM 164 N CYS A 11 -3.058 1.870 4.462 1.00 0.00 N ATOM 165 CA CYS A 11 -4.333 1.201 4.518 1.00 0.00 C ATOM 166 C CYS A 11 -4.243 0.040 3.542 1.00 0.00 C ATOM 167 O CYS A 11 -3.238 -0.077 2.830 1.00 0.00 O ATOM 168 CB CYS A 11 -5.514 2.150 4.144 1.00 0.00 C ATOM 169 SG CYS A 11 -5.490 2.764 2.439 1.00 0.00 S ATOM 0 H CYS A 11 -2.619 1.839 3.542 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.539 0.861 5.533 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.452 1.621 4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.504 3.003 4.822 1.00 0.00 H new ATOM 174 N ALA A 12 -5.237 -0.807 3.498 1.00 0.00 N ATOM 175 CA ALA A 12 -5.219 -1.911 2.575 1.00 0.00 C ATOM 176 C ALA A 12 -6.400 -1.804 1.639 1.00 0.00 C ATOM 177 O ALA A 12 -7.553 -1.780 2.082 1.00 0.00 O ATOM 178 CB ALA A 12 -5.224 -3.241 3.316 1.00 0.00 C ATOM 0 H ALA A 12 -6.067 -0.754 4.088 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.301 -1.870 1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.210 -4.059 2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.343 -3.305 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.122 -3.313 3.929 1.00 0.00 H new ATOM 184 N CYS A 13 -6.108 -1.669 0.373 1.00 0.00 N ATOM 185 CA CYS A 13 -7.110 -1.569 -0.662 1.00 0.00 C ATOM 186 C CYS A 13 -7.945 -2.842 -0.765 1.00 0.00 C ATOM 187 O CYS A 13 -7.437 -3.934 -0.622 1.00 0.00 O ATOM 188 CB CYS A 13 -6.434 -1.212 -1.984 1.00 0.00 C ATOM 189 SG CYS A 13 -5.602 0.438 -1.975 1.00 0.00 S ATOM 0 H CYS A 13 -5.151 -1.624 0.023 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.810 -0.774 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.697 -1.979 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.180 -1.228 -2.779 1.00 0.00 H new ATOM 194 N ASN A 14 -9.250 -2.667 -0.981 1.00 0.00 N ATOM 195 CA ASN A 14 -10.221 -3.785 -1.065 1.00 0.00 C ATOM 196 C ASN A 14 -9.919 -4.695 -2.256 1.00 0.00 C ATOM 197 O ASN A 14 -10.295 -5.855 -2.288 1.00 0.00 O ATOM 198 CB ASN A 14 -11.645 -3.216 -1.205 1.00 0.00 C ATOM 199 CG ASN A 14 -12.755 -4.276 -1.158 1.00 0.00 C ATOM 200 OD1 ASN A 14 -13.249 -4.613 -0.100 1.00 0.00 O ATOM 201 ND2 ASN A 14 -13.168 -4.777 -2.304 1.00 0.00 N ATOM 0 H ASN A 14 -9.675 -1.748 -1.104 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.140 -4.377 -0.153 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.815 -2.493 -0.407 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.716 -2.673 -2.148 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.920 -5.466 -2.318 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -12.736 -4.476 -3.177 1.00 0.00 H new ATOM 208 N GLU A 15 -9.252 -4.146 -3.230 1.00 0.00 N ATOM 209 CA GLU A 15 -8.907 -4.858 -4.405 1.00 0.00 C ATOM 210 C GLU A 15 -7.644 -5.709 -4.112 1.00 0.00 C ATOM 211 O GLU A 15 -6.761 -5.252 -3.396 1.00 0.00 O ATOM 212 CB GLU A 15 -8.730 -3.852 -5.568 1.00 0.00 C ATOM 213 CG GLU A 15 -8.614 -4.439 -6.976 1.00 0.00 C ATOM 214 CD GLU A 15 -7.310 -5.120 -7.187 1.00 0.00 C ATOM 215 OE1 GLU A 15 -6.289 -4.457 -7.015 1.00 0.00 O ATOM 216 OE2 GLU A 15 -7.288 -6.331 -7.411 1.00 0.00 O ATOM 0 H GLU A 15 -8.933 -3.177 -3.221 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.692 -5.550 -4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.576 -3.165 -5.555 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.836 -3.260 -5.372 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.425 -5.148 -7.141 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.731 -3.643 -7.712 1.00 0.00 H new ATOM 223 N THR A 16 -7.580 -6.912 -4.668 1.00 0.00 N ATOM 224 CA THR A 16 -6.501 -7.857 -4.423 1.00 0.00 C ATOM 225 C THR A 16 -5.105 -7.309 -4.733 1.00 0.00 C ATOM 226 O THR A 16 -4.235 -7.296 -3.843 1.00 0.00 O ATOM 227 CB THR A 16 -6.720 -9.167 -5.197 1.00 0.00 C ATOM 228 OG1 THR A 16 -7.938 -9.775 -4.740 1.00 0.00 O ATOM 229 CG2 THR A 16 -5.537 -10.128 -4.984 1.00 0.00 C ATOM 0 H THR A 16 -8.289 -7.263 -5.312 1.00 0.00 H new ATOM 0 HA THR A 16 -6.535 -8.047 -3.350 1.00 0.00 H new ATOM 0 HB THR A 16 -6.790 -8.950 -6.263 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.089 -10.611 -5.228 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.712 -11.049 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.619 -9.659 -5.338 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.441 -10.358 -3.923 1.00 0.00 H new ATOM 237 N ASP A 17 -4.888 -6.833 -5.933 1.00 0.00 N ATOM 238 CA ASP A 17 -3.550 -6.388 -6.307 1.00 0.00 C ATOM 239 C ASP A 17 -3.203 -5.157 -5.509 1.00 0.00 C ATOM 240 O ASP A 17 -2.066 -4.983 -5.015 1.00 0.00 O ATOM 241 CB ASP A 17 -3.460 -6.029 -7.780 1.00 0.00 C ATOM 242 CG ASP A 17 -2.048 -5.574 -8.218 1.00 0.00 C ATOM 243 OD1 ASP A 17 -1.686 -4.382 -8.017 1.00 0.00 O ATOM 244 OD2 ASP A 17 -1.280 -6.399 -8.763 1.00 0.00 O ATOM 0 H ASP A 17 -5.597 -6.741 -6.661 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.861 -7.208 -6.105 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.756 -6.893 -8.375 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.173 -5.233 -7.996 1.00 0.00 H new ATOM 249 N ASN A 18 -4.189 -4.299 -5.344 1.00 0.00 N ATOM 250 CA ASN A 18 -4.008 -3.088 -4.635 1.00 0.00 C ATOM 251 C ASN A 18 -3.759 -3.316 -3.180 1.00 0.00 C ATOM 252 O ASN A 18 -3.060 -2.563 -2.555 1.00 0.00 O ATOM 253 CB ASN A 18 -5.103 -2.062 -4.923 1.00 0.00 C ATOM 254 CG ASN A 18 -4.943 -1.376 -6.279 1.00 0.00 C ATOM 255 OD1 ASN A 18 -4.339 -0.313 -6.373 1.00 0.00 O ATOM 256 ND2 ASN A 18 -5.410 -1.992 -7.328 1.00 0.00 N ATOM 0 H ASN A 18 -5.133 -4.439 -5.705 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.094 -2.634 -5.018 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.074 -2.556 -4.885 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.099 -1.306 -4.138 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.277 -1.591 -8.256 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.909 -2.875 -7.221 1.00 0.00 H new ATOM 263 N SER A 19 -4.220 -4.423 -2.679 1.00 0.00 N ATOM 264 CA SER A 19 -4.001 -4.746 -1.268 1.00 0.00 C ATOM 265 C SER A 19 -2.599 -5.279 -1.049 1.00 0.00 C ATOM 266 O SER A 19 -2.200 -5.544 0.065 1.00 0.00 O ATOM 267 CB SER A 19 -5.037 -5.739 -0.716 1.00 0.00 C ATOM 268 OG SER A 19 -5.004 -7.014 -1.374 1.00 0.00 O ATOM 0 H SER A 19 -4.746 -5.121 -3.204 1.00 0.00 H new ATOM 0 HA SER A 19 -4.123 -3.814 -0.716 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.861 -5.883 0.350 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.033 -5.310 -0.819 1.00 0.00 H new ATOM 0 HG SER A 19 -4.702 -6.897 -2.299 1.00 0.00 H new ATOM 274 N CYS A 20 -1.872 -5.450 -2.125 1.00 0.00 N ATOM 275 CA CYS A 20 -0.538 -5.948 -2.043 1.00 0.00 C ATOM 276 C CYS A 20 0.449 -4.792 -2.298 1.00 0.00 C ATOM 277 O CYS A 20 1.642 -4.979 -2.518 1.00 0.00 O ATOM 278 CB CYS A 20 -0.367 -7.081 -3.044 1.00 0.00 C ATOM 279 SG CYS A 20 1.005 -8.220 -2.698 1.00 0.00 S ATOM 0 H CYS A 20 -2.193 -5.247 -3.072 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.332 -6.348 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.293 -7.654 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.219 -6.650 -4.034 1.00 0.00 H new ATOM 284 N LYS A 21 -0.059 -3.584 -2.296 1.00 0.00 N ATOM 285 CA LYS A 21 0.764 -2.439 -2.363 1.00 0.00 C ATOM 286 C LYS A 21 0.325 -1.481 -1.356 1.00 0.00 C ATOM 287 O LYS A 21 -0.748 -1.613 -0.780 1.00 0.00 O ATOM 288 CB LYS A 21 0.857 -1.892 -3.794 1.00 0.00 C ATOM 289 CG LYS A 21 0.106 -0.593 -4.133 1.00 0.00 C ATOM 290 CD LYS A 21 -1.308 -0.820 -4.649 1.00 0.00 C ATOM 291 CE LYS A 21 -1.347 -1.405 -6.087 1.00 0.00 C ATOM 292 NZ LYS A 21 -0.851 -2.805 -6.189 1.00 0.00 N ATOM 0 H LYS A 21 -1.058 -3.385 -2.247 1.00 0.00 H new ATOM 0 HA LYS A 21 1.796 -2.693 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.911 -1.734 -4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.498 -2.668 -4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.062 0.034 -3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.673 -0.041 -4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.830 -1.498 -3.974 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.850 0.126 -4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.372 -1.367 -6.455 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.749 -0.771 -6.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.109 -3.198 -7.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.184 -2.815 -6.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.281 -3.381 -5.438 1.00 0.00 H new ATOM 306 N VAL A 22 1.179 -0.583 -1.103 1.00 0.00 N ATOM 307 CA VAL A 22 1.004 0.354 -0.092 1.00 0.00 C ATOM 308 C VAL A 22 -0.054 1.318 -0.434 1.00 0.00 C ATOM 309 O VAL A 22 0.079 2.117 -1.344 1.00 0.00 O ATOM 310 CB VAL A 22 2.305 1.066 0.183 1.00 0.00 C ATOM 311 CG1 VAL A 22 2.094 2.163 1.232 1.00 0.00 C ATOM 312 CG2 VAL A 22 3.358 0.029 0.610 1.00 0.00 C ATOM 0 H VAL A 22 2.054 -0.479 -1.617 1.00 0.00 H new ATOM 0 HA VAL A 22 0.691 -0.171 0.810 1.00 0.00 H new ATOM 0 HB VAL A 22 2.669 1.562 -0.717 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.040 2.671 1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.364 2.883 0.863 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.729 1.717 2.157 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.304 0.532 0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.020 -0.483 1.511 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.498 -0.698 -0.190 1.00 0.00 H new ATOM 322 N CYS A 23 -1.104 1.169 0.224 1.00 0.00 N ATOM 323 CA CYS A 23 -2.168 2.098 0.141 1.00 0.00 C ATOM 324 C CYS A 23 -2.059 3.099 1.311 1.00 0.00 C ATOM 325 O CYS A 23 -1.358 2.843 2.295 1.00 0.00 O ATOM 326 CB CYS A 23 -3.525 1.391 0.104 1.00 0.00 C ATOM 327 SG CYS A 23 -3.725 0.123 -1.217 1.00 0.00 S ATOM 0 H CYS A 23 -1.274 0.387 0.857 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.092 2.653 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.692 0.914 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.304 2.144 -0.019 1.00 0.00 H new ATOM 332 N CYS A 24 -2.737 4.201 1.186 1.00 0.00 N ATOM 333 CA CYS A 24 -2.701 5.315 2.110 1.00 0.00 C ATOM 334 C CYS A 24 -4.087 5.709 2.470 1.00 0.00 C ATOM 335 O CYS A 24 -5.001 5.611 1.639 1.00 0.00 O ATOM 336 CB CYS A 24 -1.986 6.481 1.485 1.00 0.00 C ATOM 337 SG CYS A 24 -0.229 6.200 1.313 1.00 0.00 S ATOM 0 H CYS A 24 -3.365 4.364 0.399 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.165 5.014 3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.416 6.682 0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.150 7.371 2.093 1.00 0.00 H new ATOM 342 N ARG A 25 -4.272 6.191 3.665 1.00 0.00 N ATOM 343 CA ARG A 25 -5.588 6.391 4.133 1.00 0.00 C ATOM 344 C ARG A 25 -5.890 7.843 4.153 1.00 0.00 C ATOM 345 O ARG A 25 -5.365 8.583 4.974 1.00 0.00 O ATOM 346 CB ARG A 25 -5.749 5.735 5.491 1.00 0.00 C ATOM 347 CG ARG A 25 -7.186 5.548 5.940 1.00 0.00 C ATOM 348 CD ARG A 25 -7.736 6.779 6.670 1.00 0.00 C ATOM 349 NE ARG A 25 -9.082 6.560 7.254 1.00 0.00 N ATOM 350 CZ ARG A 25 -9.888 7.544 7.719 1.00 0.00 C ATOM 351 NH1 ARG A 25 -9.603 8.823 7.456 1.00 0.00 N ATOM 352 NH2 ARG A 25 -11.019 7.235 8.367 1.00 0.00 N ATOM 0 H ARG A 25 -3.530 6.446 4.317 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.310 5.922 3.464 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.260 4.761 5.469 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.226 6.337 6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.810 5.335 5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.248 4.681 6.598 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.044 7.062 7.464 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.781 7.616 5.973 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.425 5.601 7.309 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.778 9.059 6.905 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.211 9.563 7.807 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.274 6.258 8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.625 7.977 8.717 1.00 0.00 H new ATOM 366 N ASP A 26 -6.766 8.225 3.288 1.00 0.00 N ATOM 367 CA ASP A 26 -7.091 9.561 3.068 1.00 0.00 C ATOM 368 C ASP A 26 -7.980 10.075 4.167 1.00 0.00 C ATOM 369 O ASP A 26 -8.588 9.317 4.927 1.00 0.00 O ATOM 370 CB ASP A 26 -7.697 9.751 1.646 1.00 0.00 C ATOM 371 CG ASP A 26 -9.049 10.430 1.627 1.00 0.00 C ATOM 372 OD1 ASP A 26 -10.069 9.753 1.755 1.00 0.00 O ATOM 373 OD2 ASP A 26 -9.114 11.659 1.497 1.00 0.00 O ATOM 0 H ASP A 26 -7.287 7.575 2.699 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.183 10.164 3.098 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.002 10.336 1.044 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.788 8.775 1.170 1.00 0.00 H new ATOM 378 N LEU A 27 -8.007 11.331 4.238 1.00 0.00 N ATOM 379 CA LEU A 27 -8.701 12.108 5.222 1.00 0.00 C ATOM 380 C LEU A 27 -10.198 11.827 5.230 1.00 0.00 C ATOM 381 O LEU A 27 -10.815 11.755 6.293 1.00 0.00 O ATOM 382 CB LEU A 27 -8.459 13.611 5.016 1.00 0.00 C ATOM 383 CG LEU A 27 -7.017 14.043 4.715 1.00 0.00 C ATOM 384 CD1 LEU A 27 -6.745 14.064 3.207 1.00 0.00 C ATOM 385 CD2 LEU A 27 -6.700 15.384 5.354 1.00 0.00 C ATOM 0 H LEU A 27 -7.511 11.915 3.565 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.297 11.810 6.189 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.093 13.948 4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.791 14.135 5.912 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.351 13.302 5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.716 14.374 3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.901 13.067 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.425 14.766 2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.672 15.663 5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.378 16.143 4.964 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.822 15.310 6.435 1.00 0.00 H new ATOM 397 N SER A 28 -10.744 11.582 4.058 1.00 0.00 N ATOM 398 CA SER A 28 -12.146 11.365 3.884 1.00 0.00 C ATOM 399 C SER A 28 -12.473 9.920 4.220 1.00 0.00 C ATOM 400 O SER A 28 -13.633 9.509 4.230 1.00 0.00 O ATOM 401 CB SER A 28 -12.566 11.721 2.445 1.00 0.00 C ATOM 402 OG SER A 28 -13.956 11.539 2.230 1.00 0.00 O ATOM 0 H SER A 28 -10.209 11.529 3.191 1.00 0.00 H new ATOM 0 HA SER A 28 -12.708 12.012 4.557 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.301 12.758 2.237 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.008 11.102 1.742 1.00 0.00 H new ATOM 0 HG SER A 28 -14.314 10.927 2.907 1.00 0.00 H new ATOM 408 N GLY A 29 -11.437 9.169 4.495 1.00 0.00 N ATOM 409 CA GLY A 29 -11.573 7.842 4.891 1.00 0.00 C ATOM 410 C GLY A 29 -11.420 6.850 3.781 1.00 0.00 C ATOM 411 O GLY A 29 -11.644 5.657 3.978 1.00 0.00 O ATOM 0 H GLY A 29 -10.471 9.493 4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.831 7.627 5.660 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.554 7.710 5.348 1.00 0.00 H new ATOM 415 N ARG A 30 -11.014 7.313 2.636 1.00 0.00 N ATOM 416 CA ARG A 30 -10.848 6.461 1.504 1.00 0.00 C ATOM 417 C ARG A 30 -9.467 5.844 1.537 1.00 0.00 C ATOM 418 O ARG A 30 -8.523 6.423 2.091 1.00 0.00 O ATOM 419 CB ARG A 30 -11.043 7.276 0.239 1.00 0.00 C ATOM 420 CG ARG A 30 -12.414 7.926 0.159 1.00 0.00 C ATOM 421 CD ARG A 30 -12.436 9.045 -0.854 1.00 0.00 C ATOM 422 NE ARG A 30 -11.541 10.148 -0.465 1.00 0.00 N ATOM 423 CZ ARG A 30 -11.436 11.333 -1.080 1.00 0.00 C ATOM 424 NH1 ARG A 30 -12.186 11.606 -2.152 1.00 0.00 N ATOM 425 NH2 ARG A 30 -10.589 12.248 -0.610 1.00 0.00 N ATOM 0 H ARG A 30 -10.789 8.293 2.464 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.586 5.659 1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.277 8.049 0.190 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.901 6.631 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.158 7.176 -0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.691 8.315 1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.137 8.660 -1.829 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.454 9.421 -0.959 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.945 9.995 0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.843 10.910 -2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.102 12.510 -2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.024 12.044 0.215 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.505 13.152 -1.075 1.00 0.00 H new ATOM 439 N CYS A 31 -9.357 4.680 0.993 1.00 0.00 N ATOM 440 CA CYS A 31 -8.103 4.003 0.916 1.00 0.00 C ATOM 441 C CYS A 31 -7.607 4.177 -0.503 1.00 0.00 C ATOM 442 O CYS A 31 -8.289 3.780 -1.451 1.00 0.00 O ATOM 443 CB CYS A 31 -8.294 2.524 1.271 1.00 0.00 C ATOM 444 SG CYS A 31 -6.762 1.558 1.417 1.00 0.00 S ATOM 0 H CYS A 31 -10.138 4.166 0.586 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.375 4.408 1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.836 2.461 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.924 2.063 0.510 1.00 0.00 H new ATOM 449 N VAL A 32 -6.477 4.815 -0.651 1.00 0.00 N ATOM 450 CA VAL A 32 -5.957 5.144 -1.927 1.00 0.00 C ATOM 451 C VAL A 32 -4.585 4.462 -2.049 1.00 0.00 C ATOM 452 O VAL A 32 -4.044 4.099 -1.054 1.00 0.00 O ATOM 453 CB VAL A 32 -5.833 6.712 -2.123 1.00 0.00 C ATOM 454 CG1 VAL A 32 -7.027 7.487 -1.536 1.00 0.00 C ATOM 455 CG2 VAL A 32 -4.503 7.258 -1.621 1.00 0.00 C ATOM 0 H VAL A 32 -5.894 5.119 0.128 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.632 4.794 -2.707 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.858 6.876 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.884 8.555 -1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.946 7.164 -2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.097 7.292 -0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.469 8.336 -1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.400 7.043 -0.557 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.686 6.786 -2.167 1.00 0.00 H new ATOM 465 N PRO A 33 -4.016 4.289 -3.234 1.00 0.00 N ATOM 466 CA PRO A 33 -2.706 3.644 -3.385 1.00 0.00 C ATOM 467 C PRO A 33 -1.554 4.673 -3.317 1.00 0.00 C ATOM 468 O PRO A 33 -1.656 5.763 -3.909 1.00 0.00 O ATOM 469 CB PRO A 33 -2.803 3.040 -4.789 1.00 0.00 C ATOM 470 CG PRO A 33 -3.780 3.910 -5.539 1.00 0.00 C ATOM 471 CD PRO A 33 -4.558 4.719 -4.513 1.00 0.00 C ATOM 0 HA PRO A 33 -2.491 2.919 -2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.830 3.031 -5.280 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.149 2.007 -4.748 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.254 4.571 -6.228 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.456 3.299 -6.137 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.421 5.790 -4.664 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.628 4.522 -4.579 1.00 0.00 H new ATOM 479 N TYR A 34 -0.465 4.372 -2.603 1.00 0.00 N ATOM 480 CA TYR A 34 0.611 5.325 -2.554 1.00 0.00 C ATOM 481 C TYR A 34 1.501 5.373 -3.768 1.00 0.00 C ATOM 482 O TYR A 34 2.078 4.378 -4.213 1.00 0.00 O ATOM 483 CB TYR A 34 1.423 5.256 -1.263 1.00 0.00 C ATOM 484 CG TYR A 34 2.856 5.775 -1.356 1.00 0.00 C ATOM 485 CD1 TYR A 34 3.163 7.100 -1.706 1.00 0.00 C ATOM 486 CD2 TYR A 34 3.915 4.925 -1.122 1.00 0.00 C ATOM 487 CE1 TYR A 34 4.428 7.503 -1.817 1.00 0.00 C ATOM 488 CE2 TYR A 34 5.197 5.368 -1.230 1.00 0.00 C ATOM 489 CZ TYR A 34 5.439 6.665 -1.587 1.00 0.00 C ATOM 490 OH TYR A 34 6.723 7.125 -1.708 1.00 0.00 O ATOM 0 H TYR A 34 -0.321 3.510 -2.077 1.00 0.00 H new ATOM 0 HA TYR A 34 0.083 6.278 -2.562 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.899 5.824 -0.495 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.452 4.219 -0.928 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.363 7.802 -1.888 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.726 3.897 -0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.638 8.525 -2.098 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.020 4.697 -1.034 1.00 0.00 H new ATOM 0 HH TYR A 34 6.709 8.079 -1.930 1.00 0.00 H new ATOM 500 N VAL A 35 1.562 6.562 -4.286 1.00 0.00 N ATOM 501 CA VAL A 35 2.496 7.011 -5.215 1.00 0.00 C ATOM 502 C VAL A 35 2.600 8.439 -4.841 1.00 0.00 C ATOM 503 O VAL A 35 1.574 9.055 -4.536 1.00 0.00 O ATOM 504 CB VAL A 35 2.022 7.037 -6.662 1.00 0.00 C ATOM 505 CG1 VAL A 35 3.125 6.617 -7.580 1.00 0.00 C ATOM 506 CG2 VAL A 35 0.713 6.309 -6.905 1.00 0.00 C ATOM 0 H VAL A 35 0.892 7.288 -4.033 1.00 0.00 H new ATOM 0 HA VAL A 35 3.379 6.373 -5.186 1.00 0.00 H new ATOM 0 HB VAL A 35 1.774 8.072 -6.896 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.770 6.641 -8.610 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.969 7.299 -7.471 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.442 5.605 -7.329 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.449 6.377 -7.960 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.822 5.261 -6.625 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.074 6.765 -6.304 1.00 0.00 H new ATOM 516 N ASP A 36 3.743 8.954 -4.770 1.00 0.00 N ATOM 517 CA ASP A 36 3.898 10.319 -4.509 1.00 0.00 C ATOM 518 C ASP A 36 4.035 11.024 -5.727 1.00 0.00 C ATOM 519 O ASP A 36 3.791 10.482 -6.811 1.00 0.00 O ATOM 520 CB ASP A 36 4.963 10.597 -3.456 1.00 0.00 C ATOM 521 CG ASP A 36 6.294 9.912 -3.716 1.00 0.00 C ATOM 522 OD1 ASP A 36 6.620 9.667 -4.895 1.00 0.00 O ATOM 523 OD2 ASP A 36 7.011 9.587 -2.718 1.00 0.00 O ATOM 0 H ASP A 36 4.615 8.440 -4.892 1.00 0.00 H new ATOM 0 HA ASP A 36 2.995 10.708 -4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.127 11.673 -3.397 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.588 10.278 -2.484 1.00 0.00 H new ATOM 528 N ALA A 37 4.341 12.217 -5.594 1.00 0.00 N ATOM 529 CA ALA A 37 4.307 13.087 -6.654 1.00 0.00 C ATOM 530 C ALA A 37 5.443 12.803 -7.627 1.00 0.00 C ATOM 531 O ALA A 37 5.374 13.116 -8.818 1.00 0.00 O ATOM 532 CB ALA A 37 4.323 14.434 -6.091 1.00 0.00 C ATOM 0 H ALA A 37 4.634 12.636 -4.712 1.00 0.00 H new ATOM 0 HA ALA A 37 3.404 12.969 -7.253 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.297 15.166 -6.898 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.453 14.570 -5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.231 14.573 -5.505 1.00 0.00 H new ATOM 538 N GLU A 38 6.425 12.118 -7.093 1.00 0.00 N ATOM 539 CA GLU A 38 7.550 11.695 -7.758 1.00 0.00 C ATOM 540 C GLU A 38 7.246 10.361 -8.470 1.00 0.00 C ATOM 541 O GLU A 38 8.111 9.818 -9.168 1.00 0.00 O ATOM 542 CB GLU A 38 8.642 11.484 -6.729 1.00 0.00 C ATOM 543 CG GLU A 38 8.931 12.689 -5.824 1.00 0.00 C ATOM 544 CD GLU A 38 9.222 13.971 -6.578 1.00 0.00 C ATOM 545 OE1 GLU A 38 10.373 14.158 -7.015 1.00 0.00 O ATOM 546 OE2 GLU A 38 8.293 14.799 -6.709 1.00 0.00 O ATOM 0 H GLU A 38 6.421 11.842 -6.111 1.00 0.00 H new ATOM 0 HA GLU A 38 7.862 12.431 -8.499 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.368 10.636 -6.101 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.561 11.212 -7.249 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.075 12.851 -5.169 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.782 12.454 -5.185 1.00 0.00 H new ATOM 553 N GLN A 39 5.985 9.819 -8.263 1.00 0.00 N ATOM 554 CA GLN A 39 5.513 8.621 -8.845 1.00 0.00 C ATOM 555 C GLN A 39 6.231 7.416 -8.262 1.00 0.00 C ATOM 556 O GLN A 39 6.315 6.347 -8.873 1.00 0.00 O ATOM 557 CB GLN A 39 5.603 8.745 -10.322 1.00 0.00 C ATOM 558 CG GLN A 39 4.613 9.745 -10.881 1.00 0.00 C ATOM 559 CD GLN A 39 4.856 10.070 -12.335 1.00 0.00 C ATOM 560 OE1 GLN A 39 4.328 9.428 -13.230 1.00 0.00 O ATOM 561 NE2 GLN A 39 5.656 11.078 -12.579 1.00 0.00 N ATOM 0 H GLN A 39 5.294 10.264 -7.658 1.00 0.00 H new ATOM 0 HA GLN A 39 4.463 8.454 -8.604 1.00 0.00 H new ATOM 0 HB2 GLN A 39 6.614 9.046 -10.597 1.00 0.00 H new ATOM 0 HB3 GLN A 39 5.426 7.770 -10.777 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.603 9.350 -10.767 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.664 10.663 -10.296 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.079 11.592 -11.806 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.856 11.349 -13.542 1.00 0.00 H new ATOM 570 N LYS A 40 6.671 7.579 -7.028 1.00 0.00 N ATOM 571 CA LYS A 40 7.270 6.518 -6.300 1.00 0.00 C ATOM 572 C LYS A 40 6.252 5.751 -5.557 1.00 0.00 C ATOM 573 O LYS A 40 5.418 6.288 -4.831 1.00 0.00 O ATOM 574 CB LYS A 40 8.435 7.012 -5.483 1.00 0.00 C ATOM 575 CG LYS A 40 8.616 6.592 -4.012 1.00 0.00 C ATOM 576 CD LYS A 40 9.181 5.190 -3.820 1.00 0.00 C ATOM 577 CE LYS A 40 9.517 4.938 -2.338 1.00 0.00 C ATOM 578 NZ LYS A 40 8.330 5.037 -1.466 1.00 0.00 N ATOM 0 H LYS A 40 6.615 8.460 -6.517 1.00 0.00 H new ATOM 0 HA LYS A 40 7.709 5.798 -6.991 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.342 6.717 -6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.396 8.101 -5.500 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.277 7.307 -3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.651 6.653 -3.509 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.458 4.451 -4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.078 5.067 -4.428 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.960 3.948 -2.232 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.266 5.659 -2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.595 4.793 -0.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.960 6.009 -1.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.598 4.379 -1.801 1.00 0.00 H new ATOM 592 N ASN A 41 6.330 4.512 -5.772 1.00 0.00 N ATOM 593 CA ASN A 41 5.351 3.568 -5.324 1.00 0.00 C ATOM 594 C ASN A 41 6.008 2.571 -4.385 1.00 0.00 C ATOM 595 O ASN A 41 7.215 2.661 -4.126 1.00 0.00 O ATOM 596 CB ASN A 41 4.841 2.856 -6.563 1.00 0.00 C ATOM 597 CG ASN A 41 3.547 2.047 -6.379 1.00 0.00 C ATOM 598 OD1 ASN A 41 3.572 0.863 -6.056 1.00 0.00 O ATOM 599 ND2 ASN A 41 2.425 2.678 -6.579 1.00 0.00 N ATOM 0 H ASN A 41 7.102 4.085 -6.285 1.00 0.00 H new ATOM 0 HA ASN A 41 4.536 4.055 -4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.676 3.598 -7.345 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.621 2.184 -6.921 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.537 2.188 -6.468 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.434 3.662 -6.847 1.00 0.00 H new ATOM 606 N LEU A 42 5.232 1.633 -3.908 1.00 0.00 N ATOM 607 CA LEU A 42 5.664 0.592 -3.004 1.00 0.00 C ATOM 608 C LEU A 42 4.698 -0.558 -3.053 1.00 0.00 C ATOM 609 O LEU A 42 3.494 -0.380 -2.813 1.00 0.00 O ATOM 610 CB LEU A 42 5.645 1.038 -1.553 1.00 0.00 C ATOM 611 CG LEU A 42 6.583 2.103 -1.076 1.00 0.00 C ATOM 612 CD1 LEU A 42 6.226 2.440 0.361 1.00 0.00 C ATOM 613 CD2 LEU A 42 8.027 1.622 -1.157 1.00 0.00 C ATOM 0 H LEU A 42 4.242 1.568 -4.146 1.00 0.00 H new ATOM 0 HA LEU A 42 6.674 0.329 -3.319 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.633 1.378 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.824 0.154 -0.942 1.00 0.00 H new ATOM 0 HG LEU A 42 6.489 2.987 -1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.897 3.215 0.731 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.198 2.799 0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.326 1.548 0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.693 2.410 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.151 0.737 -0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.271 1.374 -2.190 1.00 0.00 H new ATOM 625 N PHE A 43 5.184 -1.703 -3.372 1.00 0.00 N ATOM 626 CA PHE A 43 4.458 -2.873 -3.188 1.00 0.00 C ATOM 627 C PHE A 43 4.773 -3.338 -1.787 1.00 0.00 C ATOM 628 O PHE A 43 5.903 -3.089 -1.307 1.00 0.00 O ATOM 629 CB PHE A 43 4.860 -3.910 -4.217 1.00 0.00 C ATOM 630 CG PHE A 43 4.437 -3.569 -5.619 1.00 0.00 C ATOM 631 CD1 PHE A 43 3.144 -3.823 -6.042 1.00 0.00 C ATOM 632 CD2 PHE A 43 5.330 -2.999 -6.512 1.00 0.00 C ATOM 633 CE1 PHE A 43 2.746 -3.514 -7.327 1.00 0.00 C ATOM 634 CE2 PHE A 43 4.939 -2.687 -7.799 1.00 0.00 C ATOM 635 CZ PHE A 43 3.644 -2.946 -8.207 1.00 0.00 C ATOM 0 H PHE A 43 6.112 -1.839 -3.773 1.00 0.00 H new ATOM 0 HA PHE A 43 3.387 -2.712 -3.313 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.943 -4.031 -4.193 1.00 0.00 H new ATOM 0 HB3 PHE A 43 4.426 -4.871 -3.940 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.437 -4.269 -5.358 1.00 0.00 H new ATOM 0 HD2 PHE A 43 6.343 -2.796 -6.198 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.733 -3.717 -7.643 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.644 -2.241 -8.486 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.336 -2.704 -9.213 1.00 0.00 H new ATOM 645 N LEU A 44 3.832 -3.971 -1.115 1.00 0.00 N ATOM 646 CA LEU A 44 4.048 -4.425 0.212 1.00 0.00 C ATOM 647 C LEU A 44 5.175 -5.463 0.241 1.00 0.00 C ATOM 648 O LEU A 44 5.657 -5.927 -0.806 1.00 0.00 O ATOM 649 CB LEU A 44 2.787 -5.024 0.850 1.00 0.00 C ATOM 650 CG LEU A 44 1.606 -4.091 1.106 1.00 0.00 C ATOM 651 CD1 LEU A 44 0.451 -4.871 1.701 1.00 0.00 C ATOM 652 CD2 LEU A 44 2.001 -2.977 2.047 1.00 0.00 C ATOM 0 H LEU A 44 2.905 -4.176 -1.487 1.00 0.00 H new ATOM 0 HA LEU A 44 4.327 -3.549 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.440 -5.835 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.073 -5.471 1.802 1.00 0.00 H new ATOM 0 HG LEU A 44 1.300 -3.655 0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.388 -4.199 1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.146 -5.655 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.763 -5.322 2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.145 -2.323 2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.327 -3.401 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.816 -2.402 1.608 1.00 0.00 H new ATOM 664 N ARG A 45 5.638 -5.794 1.399 1.00 0.00 N ATOM 665 CA ARG A 45 6.656 -6.755 1.504 1.00 0.00 C ATOM 666 C ARG A 45 6.082 -8.166 1.603 1.00 0.00 C ATOM 667 O ARG A 45 4.937 -8.353 2.027 1.00 0.00 O ATOM 668 CB ARG A 45 7.567 -6.418 2.644 1.00 0.00 C ATOM 669 CG ARG A 45 8.411 -5.131 2.466 1.00 0.00 C ATOM 670 CD ARG A 45 9.266 -5.115 1.174 1.00 0.00 C ATOM 671 NE ARG A 45 8.459 -4.914 -0.057 1.00 0.00 N ATOM 672 CZ ARG A 45 8.918 -4.945 -1.321 1.00 0.00 C ATOM 673 NH1 ARG A 45 10.207 -5.192 -1.569 1.00 0.00 N ATOM 674 NH2 ARG A 45 8.073 -4.733 -2.329 1.00 0.00 N ATOM 0 H ARG A 45 5.318 -5.404 2.285 1.00 0.00 H new ATOM 0 HA ARG A 45 7.254 -6.737 0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.967 -6.316 3.548 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.245 -7.257 2.805 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.744 -4.269 2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.069 -5.018 3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.009 -4.321 1.247 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.811 -6.056 1.094 1.00 0.00 H new ATOM 0 HE ARG A 45 7.463 -4.736 0.068 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.852 -5.359 -0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.546 -5.214 -2.531 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.088 -4.549 -2.139 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.411 -4.754 -3.291 1.00 0.00 H new ATOM 688 N LYS A 46 6.913 -9.128 1.271 1.00 0.00 N ATOM 689 CA LYS A 46 6.523 -10.531 1.121 1.00 0.00 C ATOM 690 C LYS A 46 6.019 -11.114 2.444 1.00 0.00 C ATOM 691 O LYS A 46 6.691 -11.029 3.479 1.00 0.00 O ATOM 692 CB LYS A 46 7.744 -11.325 0.589 1.00 0.00 C ATOM 693 CG LYS A 46 7.459 -12.611 -0.211 1.00 0.00 C ATOM 694 CD LYS A 46 6.819 -13.723 0.604 1.00 0.00 C ATOM 695 CE LYS A 46 6.624 -14.987 -0.233 1.00 0.00 C ATOM 696 NZ LYS A 46 5.746 -14.768 -1.398 1.00 0.00 N ATOM 0 H LYS A 46 7.904 -8.964 1.091 1.00 0.00 H new ATOM 0 HA LYS A 46 5.699 -10.606 0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.330 -10.658 -0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.371 -11.590 1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.805 -12.367 -1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.395 -12.978 -0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.445 -13.950 1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.856 -13.387 0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.595 -15.344 -0.577 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.200 -15.771 0.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.347 -15.677 -1.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.974 -14.123 -1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.297 -14.349 -2.174 1.00 0.00 H new ATOM 710 N GLY A 47 4.813 -11.631 2.406 1.00 0.00 N ATOM 711 CA GLY A 47 4.244 -12.313 3.529 1.00 0.00 C ATOM 712 C GLY A 47 3.495 -11.379 4.421 1.00 0.00 C ATOM 713 O GLY A 47 3.415 -11.578 5.639 1.00 0.00 O ATOM 0 H GLY A 47 4.203 -11.587 1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.573 -13.097 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.035 -12.802 4.097 1.00 0.00 H new ATOM 717 N LYS A 48 3.044 -10.286 3.866 1.00 0.00 N ATOM 718 CA LYS A 48 2.182 -9.402 4.602 1.00 0.00 C ATOM 719 C LYS A 48 0.743 -9.718 4.236 1.00 0.00 C ATOM 720 O LYS A 48 0.499 -10.091 3.124 1.00 0.00 O ATOM 721 CB LYS A 48 2.518 -7.937 4.327 1.00 0.00 C ATOM 722 CG LYS A 48 3.408 -7.235 5.394 1.00 0.00 C ATOM 723 CD LYS A 48 4.938 -7.415 5.229 1.00 0.00 C ATOM 724 CE LYS A 48 5.448 -8.850 5.374 1.00 0.00 C ATOM 725 NZ LYS A 48 5.125 -9.472 6.686 1.00 0.00 N ATOM 0 H LYS A 48 3.257 -9.988 2.914 1.00 0.00 H new ATOM 0 HA LYS A 48 2.329 -9.557 5.671 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.022 -7.874 3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.585 -7.381 4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.184 -6.168 5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.123 -7.607 6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.227 -7.042 4.246 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.442 -6.792 5.968 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.020 -9.460 4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.529 -8.857 5.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.998 -9.829 7.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.689 -8.762 7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.462 -10.260 6.543 1.00 0.00 H new ATOM 739 N PRO A 49 -0.209 -9.631 5.167 1.00 0.00 N ATOM 740 CA PRO A 49 -1.614 -9.957 4.870 1.00 0.00 C ATOM 741 C PRO A 49 -2.247 -8.979 3.874 1.00 0.00 C ATOM 742 O PRO A 49 -2.128 -7.761 4.020 1.00 0.00 O ATOM 743 CB PRO A 49 -2.315 -9.847 6.236 1.00 0.00 C ATOM 744 CG PRO A 49 -1.217 -9.841 7.243 1.00 0.00 C ATOM 745 CD PRO A 49 -0.039 -9.215 6.565 1.00 0.00 C ATOM 0 HA PRO A 49 -1.704 -10.939 4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.912 -8.937 6.300 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.993 -10.685 6.399 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.503 -9.275 8.129 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.985 -10.854 7.573 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.043 -8.130 6.667 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.903 -9.571 6.981 1.00 0.00 H new ATOM 753 N CYS A 50 -2.883 -9.521 2.870 1.00 0.00 N ATOM 754 CA CYS A 50 -3.595 -8.759 1.907 1.00 0.00 C ATOM 755 C CYS A 50 -5.035 -9.282 1.891 1.00 0.00 C ATOM 756 O CYS A 50 -5.445 -9.942 2.841 1.00 0.00 O ATOM 757 CB CYS A 50 -2.929 -8.850 0.510 1.00 0.00 C ATOM 758 SG CYS A 50 -3.009 -10.488 -0.310 1.00 0.00 S ATOM 0 H CYS A 50 -2.915 -10.527 2.705 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.585 -7.701 2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.398 -8.115 -0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.881 -8.566 0.609 1.00 0.00 H new ATOM 763 N THR A 51 -5.786 -8.979 0.850 1.00 0.00 N ATOM 764 CA THR A 51 -7.175 -9.414 0.717 1.00 0.00 C ATOM 765 C THR A 51 -7.349 -10.928 0.788 1.00 0.00 C ATOM 766 O THR A 51 -7.923 -11.473 1.721 1.00 0.00 O ATOM 767 CB THR A 51 -7.712 -8.958 -0.644 1.00 0.00 C ATOM 768 OG1 THR A 51 -6.682 -9.157 -1.639 1.00 0.00 O ATOM 769 CG2 THR A 51 -8.096 -7.524 -0.614 1.00 0.00 C ATOM 0 H THR A 51 -5.453 -8.421 0.064 1.00 0.00 H new ATOM 0 HA THR A 51 -7.716 -8.971 1.553 1.00 0.00 H new ATOM 0 HB THR A 51 -8.599 -9.543 -0.887 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.096 -8.372 -1.665 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.473 -7.228 -1.593 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.872 -7.371 0.136 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.225 -6.919 -0.363 1.00 0.00 H new ATOM 777 N VAL A 52 -6.857 -11.563 -0.227 1.00 0.00 N ATOM 778 CA VAL A 52 -7.033 -12.989 -0.429 1.00 0.00 C ATOM 779 C VAL A 52 -6.059 -13.872 0.354 1.00 0.00 C ATOM 780 O VAL A 52 -6.318 -15.054 0.536 1.00 0.00 O ATOM 781 CB VAL A 52 -6.998 -13.346 -1.933 1.00 0.00 C ATOM 782 CG1 VAL A 52 -8.133 -12.633 -2.657 1.00 0.00 C ATOM 783 CG2 VAL A 52 -5.656 -12.974 -2.562 1.00 0.00 C ATOM 0 H VAL A 52 -6.310 -11.109 -0.959 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.020 -13.210 -0.022 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.124 -14.424 -2.031 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.105 -12.887 -3.717 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.088 -12.946 -2.234 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.020 -11.555 -2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -5.664 -13.238 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.490 -11.902 -2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.856 -13.516 -2.059 1.00 0.00 H new ATOM 793 N GLY A 53 -4.983 -13.303 0.832 1.00 0.00 N ATOM 794 CA GLY A 53 -4.012 -14.074 1.531 1.00 0.00 C ATOM 795 C GLY A 53 -2.814 -13.256 1.908 1.00 0.00 C ATOM 796 O GLY A 53 -2.934 -12.255 2.628 1.00 0.00 O ATOM 0 H GLY A 53 -4.765 -12.310 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.462 -14.495 2.430 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.698 -14.912 0.909 1.00 0.00 H new ATOM 800 N PHE A 54 -1.674 -13.639 1.423 1.00 0.00 N ATOM 801 CA PHE A 54 -0.455 -12.929 1.719 1.00 0.00 C ATOM 802 C PHE A 54 0.048 -12.207 0.501 1.00 0.00 C ATOM 803 O PHE A 54 -0.235 -12.577 -0.609 1.00 0.00 O ATOM 804 CB PHE A 54 0.631 -13.831 2.330 1.00 0.00 C ATOM 805 CG PHE A 54 0.267 -14.369 3.685 1.00 0.00 C ATOM 806 CD1 PHE A 54 0.491 -13.609 4.822 1.00 0.00 C ATOM 807 CD2 PHE A 54 -0.296 -15.626 3.824 1.00 0.00 C ATOM 808 CE1 PHE A 54 0.161 -14.091 6.071 1.00 0.00 C ATOM 809 CE2 PHE A 54 -0.629 -16.116 5.072 1.00 0.00 C ATOM 810 CZ PHE A 54 -0.401 -15.347 6.197 1.00 0.00 C ATOM 0 H PHE A 54 -1.555 -14.448 0.813 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.696 -12.190 2.483 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.822 -14.665 1.655 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.560 -13.266 2.409 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.930 -12.627 4.729 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.477 -16.230 2.947 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.341 -13.488 6.949 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.067 -17.099 5.168 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.662 -15.727 7.174 1.00 0.00 H new ATOM 820 N CYS A 55 0.742 -11.170 0.733 1.00 0.00 N ATOM 821 CA CYS A 55 1.238 -10.311 -0.291 1.00 0.00 C ATOM 822 C CYS A 55 2.674 -10.634 -0.621 1.00 0.00 C ATOM 823 O CYS A 55 3.511 -10.743 0.279 1.00 0.00 O ATOM 824 CB CYS A 55 1.178 -8.897 0.234 1.00 0.00 C ATOM 825 SG CYS A 55 1.747 -7.629 -0.916 1.00 0.00 S ATOM 0 H CYS A 55 0.998 -10.872 1.674 1.00 0.00 H new ATOM 0 HA CYS A 55 0.638 -10.439 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.149 -8.674 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.778 -8.837 1.142 1.00 0.00 H new ATOM 830 N ASP A 56 2.961 -10.782 -1.881 1.00 0.00 N ATOM 831 CA ASP A 56 4.310 -10.965 -2.331 1.00 0.00 C ATOM 832 C ASP A 56 4.821 -9.618 -2.873 1.00 0.00 C ATOM 833 O ASP A 56 4.032 -8.737 -3.189 1.00 0.00 O ATOM 834 CB ASP A 56 4.382 -12.059 -3.413 1.00 0.00 C ATOM 835 CG ASP A 56 5.784 -12.294 -3.915 1.00 0.00 C ATOM 836 OD1 ASP A 56 6.517 -13.090 -3.292 1.00 0.00 O ATOM 837 OD2 ASP A 56 6.180 -11.645 -4.907 1.00 0.00 O ATOM 0 H ASP A 56 2.265 -10.779 -2.627 1.00 0.00 H new ATOM 0 HA ASP A 56 4.939 -11.292 -1.503 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.985 -12.990 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 56 3.744 -11.778 -4.251 1.00 0.00 H new ATOM 842 N MET A 57 6.122 -9.488 -3.049 1.00 0.00 N ATOM 843 CA MET A 57 6.740 -8.223 -3.463 1.00 0.00 C ATOM 844 C MET A 57 6.355 -7.826 -4.887 1.00 0.00 C ATOM 845 O MET A 57 6.545 -6.677 -5.290 1.00 0.00 O ATOM 846 CB MET A 57 8.261 -8.283 -3.330 1.00 0.00 C ATOM 847 CG MET A 57 8.739 -8.517 -1.912 1.00 0.00 C ATOM 848 SD MET A 57 10.539 -8.488 -1.742 1.00 0.00 S ATOM 849 CE MET A 57 11.016 -9.873 -2.788 1.00 0.00 C ATOM 0 H MET A 57 6.787 -10.249 -2.912 1.00 0.00 H new ATOM 0 HA MET A 57 6.355 -7.457 -2.790 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.642 -9.080 -3.969 1.00 0.00 H new ATOM 0 HB3 MET A 57 8.686 -7.349 -3.698 1.00 0.00 H new ATOM 0 HG2 MET A 57 8.309 -7.755 -1.262 1.00 0.00 H new ATOM 0 HG3 MET A 57 8.365 -9.480 -1.565 1.00 0.00 H new ATOM 0 HE1 MET A 57 12.056 -10.136 -2.592 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.378 -10.730 -2.571 1.00 0.00 H new ATOM 0 HE3 MET A 57 10.904 -9.593 -3.836 1.00 0.00 H new ATOM 859 N ASN A 58 5.822 -8.776 -5.633 1.00 0.00 N ATOM 860 CA ASN A 58 5.359 -8.538 -7.004 1.00 0.00 C ATOM 861 C ASN A 58 3.944 -7.949 -7.022 1.00 0.00 C ATOM 862 O ASN A 58 3.351 -7.716 -8.101 1.00 0.00 O ATOM 863 CB ASN A 58 5.383 -9.840 -7.822 1.00 0.00 C ATOM 864 CG ASN A 58 6.785 -10.347 -8.122 1.00 0.00 C ATOM 865 OD1 ASN A 58 7.369 -10.002 -9.137 1.00 0.00 O ATOM 866 ND2 ASN A 58 7.331 -11.160 -7.251 1.00 0.00 N ATOM 0 H ASN A 58 5.694 -9.736 -5.314 1.00 0.00 H new ATOM 0 HA ASN A 58 6.041 -7.818 -7.455 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.836 -10.610 -7.278 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.856 -9.678 -8.762 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.270 -11.523 -7.412 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.817 -11.429 -6.412 1.00 0.00 H new ATOM 873 N GLY A 59 3.376 -7.738 -5.846 1.00 0.00 N ATOM 874 CA GLY A 59 2.039 -7.188 -5.757 1.00 0.00 C ATOM 875 C GLY A 59 1.000 -8.251 -5.967 1.00 0.00 C ATOM 876 O GLY A 59 -0.161 -7.964 -6.192 1.00 0.00 O ATOM 0 H GLY A 59 3.817 -7.938 -4.949 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.897 -6.725 -4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.916 -6.403 -6.503 1.00 0.00 H new ATOM 880 N LYS A 60 1.434 -9.475 -5.918 1.00 0.00 N ATOM 881 CA LYS A 60 0.573 -10.622 -6.068 1.00 0.00 C ATOM 882 C LYS A 60 0.347 -11.212 -4.759 1.00 0.00 C ATOM 883 O LYS A 60 1.199 -11.185 -3.901 1.00 0.00 O ATOM 884 CB LYS A 60 1.160 -11.671 -7.017 1.00 0.00 C ATOM 885 CG LYS A 60 0.838 -11.536 -8.528 1.00 0.00 C ATOM 886 CD LYS A 60 1.309 -10.223 -9.177 1.00 0.00 C ATOM 887 CE LYS A 60 0.268 -9.119 -9.044 1.00 0.00 C ATOM 888 NZ LYS A 60 0.781 -7.793 -9.455 1.00 0.00 N ATOM 0 H LYS A 60 2.414 -9.714 -5.770 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.366 -10.286 -6.506 1.00 0.00 H new ATOM 0 HB2 LYS A 60 2.244 -11.658 -6.903 1.00 0.00 H new ATOM 0 HB3 LYS A 60 0.817 -12.651 -6.687 1.00 0.00 H new ATOM 0 HG2 LYS A 60 1.296 -12.371 -9.058 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -0.240 -11.625 -8.664 1.00 0.00 H new ATOM 0 HD2 LYS A 60 2.241 -9.902 -8.711 1.00 0.00 H new ATOM 0 HD3 LYS A 60 1.523 -10.396 -10.232 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -0.601 -9.371 -9.651 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.070 -9.068 -8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.138 -7.051 -9.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 1.727 -7.646 -9.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.839 -7.750 -10.492 1.00 0.00 H new ATOM 902 N CYS A 61 -0.778 -11.736 -4.624 1.00 0.00 N ATOM 903 CA CYS A 61 -1.189 -12.309 -3.420 1.00 0.00 C ATOM 904 C CYS A 61 -1.185 -13.812 -3.540 1.00 0.00 C ATOM 905 O CYS A 61 -1.516 -14.361 -4.605 1.00 0.00 O ATOM 906 CB CYS A 61 -2.536 -11.759 -3.065 1.00 0.00 C ATOM 907 SG CYS A 61 -2.538 -10.103 -2.265 1.00 0.00 S ATOM 0 H CYS A 61 -1.473 -11.786 -5.369 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.500 -12.059 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.136 -11.704 -3.973 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.032 -12.465 -2.398 1.00 0.00 H new ATOM 912 N GLU A 62 -0.767 -14.431 -2.492 1.00 0.00 N ATOM 913 CA GLU A 62 -0.600 -15.823 -2.375 1.00 0.00 C ATOM 914 C GLU A 62 -1.582 -16.342 -1.319 1.00 0.00 C ATOM 915 O GLU A 62 -1.631 -15.743 -0.204 1.00 0.00 O ATOM 916 CB GLU A 62 0.886 -16.103 -2.037 1.00 0.00 C ATOM 917 CG GLU A 62 1.370 -15.526 -0.701 1.00 0.00 C ATOM 918 CD GLU A 62 2.875 -15.384 -0.600 1.00 0.00 C ATOM 919 OE1 GLU A 62 3.614 -16.391 -0.682 1.00 0.00 O ATOM 920 OE2 GLU A 62 3.373 -14.232 -0.471 1.00 0.00 O ATOM 921 OXT GLU A 62 -2.310 -17.302 -1.606 1.00 0.00 O ATOM 0 H GLU A 62 -0.517 -13.934 -1.637 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.824 -16.352 -3.301 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.043 -17.182 -2.027 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.507 -15.698 -2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.912 -14.548 -0.552 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.021 -16.168 0.108 1.00 0.00 H new