USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 555 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 6 TYR OH : rot -1:sc= 0.192 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -177:sc= 1.2 (180deg=0) USER MOD Set 1.3: A 20 SER OG : rot 78:sc= 1.56 USER MOD Set 2.1: A 19 SER OG : rot -110:sc= 0.875 USER MOD Set 2.2: A 30 GLN : amide:sc= 0.0764 K(o=0.95,f=-1.6!) USER MOD Set 3.1: A 0 SER OG : rot 177:sc= 0.0303 USER MOD Set 3.2: A 4 HIS : no HE2:sc= -0.487 X(o=-0.44,f=-0.56) USER MOD Set 3.3: A 16 SER OG : rot 160:sc= 0.0198 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.037) USER MOD Single : A -1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A -1 GLN N :NH3+ -165:sc= -0.0244 (180deg=-0.296) USER MOD Single : A 21 MET CE :methyl 168:sc= -0.0469 (180deg=-0.299) USER MOD Single : A 23 SER OG : rot 159:sc= 1.28 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.368 USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.533 K(o=-0.53,f=-6.6!) USER MOD Single : A 38 ASN : amide:sc= -0.0133 X(o=-0.013,f=0) USER MOD Single : A 40 MET CE :methyl -165:sc=-0.00187 (180deg=-0.47) USER MOD Single : A 42 SER OG : rot -3:sc= 0.437! USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.648 K(o=-0.65,f=-6.4!) USER MOD Single : A 50 HIS : no HD1:sc= -0.278 X(o=-0.28,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0761 USER MOD Single : A 59 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.5!) USER MOD Single : A 65 ASN : amide:sc= -0.974 K(o=-0.97,f=-1.6!) USER MOD Single : A 67 HIS : no HD1:sc=-0.00357 X(o=-0.0036,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0.515 USER MOD Single : A 69 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-0.7) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A -1 -11.332 9.939 -4.072 1.00 0.00 N ATOM 2 CA GLN A -1 -11.214 9.424 -2.690 1.00 0.00 C ATOM 3 C GLN A -1 -9.919 8.642 -2.530 1.00 0.00 C ATOM 4 O GLN A -1 -9.692 7.656 -3.234 1.00 0.00 O ATOM 5 CB GLN A -1 -12.415 8.539 -2.349 1.00 0.00 C ATOM 6 CG GLN A -1 -13.739 9.285 -2.376 1.00 0.00 C ATOM 7 CD GLN A -1 -14.925 8.388 -2.094 1.00 0.00 C ATOM 8 OE1 GLN A -1 -15.516 7.815 -3.007 1.00 0.00 O ATOM 9 NE2 GLN A -1 -15.281 8.256 -0.827 1.00 0.00 N ATOM 0 H1 GLN A -1 -12.071 10.670 -4.108 1.00 0.00 H new ATOM 0 H2 GLN A -1 -10.424 10.350 -4.368 1.00 0.00 H new ATOM 0 H3 GLN A -1 -11.585 9.160 -4.713 1.00 0.00 H new ATOM 0 HA GLN A -1 -11.199 10.269 -2.002 1.00 0.00 H new ATOM 0 HB2 GLN A -1 -12.459 7.710 -3.055 1.00 0.00 H new ATOM 0 HB3 GLN A -1 -12.270 8.107 -1.359 1.00 0.00 H new ATOM 0 HG2 GLN A -1 -13.713 10.088 -1.639 1.00 0.00 H new ATOM 0 HG3 GLN A -1 -13.867 9.753 -3.352 1.00 0.00 H new ATOM 0 HE21 GLN A -1 -14.765 8.749 -0.098 1.00 0.00 H new ATOM 0 HE22 GLN A -1 -16.072 7.662 -0.579 1.00 0.00 H new ATOM 20 N SER A 0 -9.074 9.100 -1.604 1.00 0.00 N ATOM 21 CA SER A 0 -7.761 8.505 -1.360 1.00 0.00 C ATOM 22 C SER A 0 -6.863 8.671 -2.590 1.00 0.00 C ATOM 23 O SER A 0 -7.256 9.295 -3.578 1.00 0.00 O ATOM 24 CB SER A 0 -7.907 7.026 -0.967 1.00 0.00 C ATOM 25 OG SER A 0 -6.661 6.443 -0.616 1.00 0.00 O ATOM 0 H SER A 0 -9.283 9.896 -1.001 1.00 0.00 H new ATOM 0 HA SER A 0 -7.287 9.026 -0.528 1.00 0.00 H new ATOM 0 HB2 SER A 0 -8.597 6.941 -0.127 1.00 0.00 H new ATOM 0 HB3 SER A 0 -8.345 6.472 -1.797 1.00 0.00 H new ATOM 0 HG SER A 0 -6.803 5.518 -0.324 1.00 0.00 H new ATOM 31 N MET A 1 -5.656 8.135 -2.527 1.00 0.00 N ATOM 32 CA MET A 1 -4.741 8.206 -3.655 1.00 0.00 C ATOM 33 C MET A 1 -5.097 7.143 -4.684 1.00 0.00 C ATOM 34 O MET A 1 -5.991 6.332 -4.451 1.00 0.00 O ATOM 35 CB MET A 1 -3.294 8.043 -3.192 1.00 0.00 C ATOM 36 CG MET A 1 -2.815 9.172 -2.295 1.00 0.00 C ATOM 37 SD MET A 1 -2.992 10.790 -3.066 1.00 0.00 S ATOM 38 CE MET A 1 -2.326 11.846 -1.783 1.00 0.00 C ATOM 0 H MET A 1 -5.287 7.648 -1.710 1.00 0.00 H new ATOM 0 HA MET A 1 -4.837 9.188 -4.118 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.196 7.098 -2.658 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.645 7.984 -4.066 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.379 9.154 -1.362 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.768 9.008 -2.038 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.366 12.885 -2.110 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.915 11.729 -0.873 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.291 11.568 -1.584 1.00 0.00 H new ATOM 48 N ALA A 2 -4.410 7.156 -5.819 1.00 0.00 N ATOM 49 CA ALA A 2 -4.684 6.201 -6.888 1.00 0.00 C ATOM 50 C ALA A 2 -4.591 4.769 -6.382 1.00 0.00 C ATOM 51 O ALA A 2 -5.557 4.008 -6.434 1.00 0.00 O ATOM 52 CB ALA A 2 -3.726 6.424 -8.050 1.00 0.00 C ATOM 0 H ALA A 2 -3.660 7.816 -6.024 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.703 6.364 -7.238 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.940 5.706 -8.841 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.851 7.436 -8.435 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.700 6.290 -7.707 1.00 0.00 H new ATOM 58 N LEU A 3 -3.422 4.420 -5.892 1.00 0.00 N ATOM 59 CA LEU A 3 -3.175 3.102 -5.320 1.00 0.00 C ATOM 60 C LEU A 3 -2.460 3.253 -3.993 1.00 0.00 C ATOM 61 O LEU A 3 -1.773 4.251 -3.761 1.00 0.00 O ATOM 62 CB LEU A 3 -2.330 2.228 -6.258 1.00 0.00 C ATOM 63 CG LEU A 3 -3.009 1.787 -7.548 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.959 2.901 -8.553 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.354 0.535 -8.104 1.00 0.00 C ATOM 0 H LEU A 3 -2.611 5.038 -5.876 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.138 2.611 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.424 2.777 -6.516 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.019 1.338 -5.711 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.051 1.550 -7.332 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.446 2.582 -9.475 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.475 3.774 -8.154 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.920 3.157 -8.761 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.857 0.240 -9.025 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.303 0.736 -8.312 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.431 -0.271 -7.374 1.00 0.00 H new ATOM 77 N HIS A 4 -2.619 2.271 -3.123 1.00 0.00 N ATOM 78 CA HIS A 4 -1.942 2.295 -1.838 1.00 0.00 C ATOM 79 C HIS A 4 -0.582 1.653 -1.977 1.00 0.00 C ATOM 80 O HIS A 4 -0.467 0.494 -2.377 1.00 0.00 O ATOM 81 CB HIS A 4 -2.733 1.558 -0.758 1.00 0.00 C ATOM 82 CG HIS A 4 -4.015 2.219 -0.357 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.249 1.630 -0.517 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.246 3.418 0.225 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.184 2.438 -0.054 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.602 3.532 0.404 1.00 0.00 N ATOM 0 H HIS A 4 -3.207 1.452 -3.281 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.848 3.337 -1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.955 0.552 -1.113 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.103 1.452 0.125 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.415 0.712 -0.929 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.501 4.150 0.498 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.245 2.239 -0.050 1.00 0.00 H new ATOM 95 N TYR A 5 0.432 2.406 -1.626 1.00 0.00 N ATOM 96 CA TYR A 5 1.805 1.942 -1.735 1.00 0.00 C ATOM 97 C TYR A 5 2.299 1.441 -0.391 1.00 0.00 C ATOM 98 O TYR A 5 2.245 2.160 0.605 1.00 0.00 O ATOM 99 CB TYR A 5 2.740 3.057 -2.205 1.00 0.00 C ATOM 100 CG TYR A 5 2.654 3.431 -3.667 1.00 0.00 C ATOM 101 CD1 TYR A 5 1.678 2.918 -4.505 1.00 0.00 C ATOM 102 CD2 TYR A 5 3.578 4.309 -4.201 1.00 0.00 C ATOM 103 CE1 TYR A 5 1.627 3.269 -5.838 1.00 0.00 C ATOM 104 CE2 TYR A 5 3.539 4.669 -5.527 1.00 0.00 C ATOM 105 CZ TYR A 5 2.561 4.147 -6.348 1.00 0.00 C ATOM 106 OH TYR A 5 2.515 4.503 -7.679 1.00 0.00 O ATOM 0 H TYR A 5 0.336 3.353 -1.258 1.00 0.00 H new ATOM 0 HA TYR A 5 1.814 1.136 -2.469 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.536 3.948 -1.611 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.765 2.758 -1.988 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.945 2.232 -4.108 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.346 4.721 -3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.860 2.859 -6.479 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.270 5.357 -5.924 1.00 0.00 H new ATOM 0 HH TYR A 5 3.243 5.129 -7.875 1.00 0.00 H new ATOM 116 N TYR A 6 2.776 0.215 -0.367 1.00 0.00 N ATOM 117 CA TYR A 6 3.398 -0.335 0.822 1.00 0.00 C ATOM 118 C TYR A 6 4.782 -0.840 0.463 1.00 0.00 C ATOM 119 O TYR A 6 4.968 -1.490 -0.563 1.00 0.00 O ATOM 120 CB TYR A 6 2.524 -1.432 1.423 1.00 0.00 C ATOM 121 CG TYR A 6 1.163 -0.922 1.828 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.981 -0.256 3.034 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.057 -1.091 1.001 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.264 0.221 3.401 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.185 -0.618 1.364 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.340 0.038 2.565 1.00 0.00 C ATOM 127 OH TYR A 6 -2.575 0.521 2.930 1.00 0.00 O ATOM 0 H TYR A 6 2.745 -0.424 -1.161 1.00 0.00 H new ATOM 0 HA TYR A 6 3.500 0.438 1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.407 -2.238 0.698 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.024 -1.856 2.293 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.823 -0.109 3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.174 -1.602 0.057 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.391 0.736 4.342 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.033 -0.761 0.710 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.511 0.953 3.808 1.00 0.00 H new ATOM 137 N CYS A 7 5.760 -0.509 1.284 1.00 0.00 N ATOM 138 CA CYS A 7 7.141 -0.659 0.883 1.00 0.00 C ATOM 139 C CYS A 7 7.685 -2.052 1.074 1.00 0.00 C ATOM 140 O CYS A 7 7.364 -2.750 2.036 1.00 0.00 O ATOM 141 CB CYS A 7 8.044 0.323 1.603 1.00 0.00 C ATOM 142 SG CYS A 7 9.740 0.309 0.969 1.00 0.00 S ATOM 0 H CYS A 7 5.624 -0.138 2.224 1.00 0.00 H new ATOM 0 HA CYS A 7 7.139 -0.449 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.632 1.328 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.056 0.086 2.667 1.00 0.00 H new ATOM 147 N ARG A 8 8.538 -2.419 0.135 1.00 0.00 N ATOM 148 CA ARG A 8 9.313 -3.630 0.212 1.00 0.00 C ATOM 149 C ARG A 8 10.307 -3.529 1.361 1.00 0.00 C ATOM 150 O ARG A 8 11.094 -2.581 1.428 1.00 0.00 O ATOM 151 CB ARG A 8 10.067 -3.848 -1.105 1.00 0.00 C ATOM 152 CG ARG A 8 10.794 -5.180 -1.188 1.00 0.00 C ATOM 153 CD ARG A 8 11.622 -5.286 -2.458 1.00 0.00 C ATOM 154 NE ARG A 8 12.921 -4.619 -2.342 1.00 0.00 N ATOM 155 CZ ARG A 8 13.940 -4.837 -3.176 1.00 0.00 C ATOM 156 NH1 ARG A 8 13.773 -5.611 -4.241 1.00 0.00 N ATOM 157 NH2 ARG A 8 15.117 -4.265 -2.956 1.00 0.00 N ATOM 0 H ARG A 8 8.709 -1.874 -0.710 1.00 0.00 H new ATOM 0 HA ARG A 8 8.645 -4.473 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.360 -3.779 -1.932 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.790 -3.043 -1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.442 -5.296 -0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.069 -5.994 -1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.778 -6.338 -2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.066 -4.848 -3.287 1.00 0.00 H new ATOM 0 HE ARG A 8 13.054 -3.951 -1.582 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.865 -6.040 -4.423 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.552 -5.777 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.245 -3.657 -2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.894 -4.434 -3.595 1.00 0.00 H new ATOM 171 N HIS A 9 10.186 -4.458 2.295 1.00 0.00 N ATOM 172 CA HIS A 9 11.202 -4.716 3.328 1.00 0.00 C ATOM 173 C HIS A 9 10.952 -3.906 4.598 1.00 0.00 C ATOM 174 O HIS A 9 10.989 -4.457 5.694 1.00 0.00 O ATOM 175 CB HIS A 9 12.624 -4.469 2.784 1.00 0.00 C ATOM 176 CG HIS A 9 13.738 -4.726 3.761 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.377 -5.940 3.872 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.353 -3.902 4.643 1.00 0.00 C ATOM 179 CE1 HIS A 9 15.335 -5.852 4.774 1.00 0.00 C ATOM 180 NE2 HIS A 9 15.345 -4.625 5.258 1.00 0.00 N ATOM 0 H HIS A 9 9.372 -5.068 2.367 1.00 0.00 H new ATOM 0 HA HIS A 9 11.120 -5.769 3.599 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.776 -5.102 1.910 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.691 -3.435 2.445 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.108 -2.867 4.828 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.000 -6.651 5.067 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.984 -4.272 5.971 1.00 0.00 H new ATOM 189 N CYS A 10 10.696 -2.611 4.472 1.00 0.00 N ATOM 190 CA CYS A 10 10.511 -1.790 5.663 1.00 0.00 C ATOM 191 C CYS A 10 9.022 -1.643 5.993 1.00 0.00 C ATOM 192 O CYS A 10 8.648 -1.382 7.137 1.00 0.00 O ATOM 193 CB CYS A 10 11.183 -0.421 5.497 1.00 0.00 C ATOM 194 SG CYS A 10 10.203 0.787 4.587 1.00 0.00 S ATOM 0 H CYS A 10 10.613 -2.116 3.584 1.00 0.00 H new ATOM 0 HA CYS A 10 10.992 -2.293 6.502 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.407 -0.018 6.485 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.135 -0.558 4.985 1.00 0.00 H new ATOM 199 N GLY A 11 8.178 -1.826 4.978 1.00 0.00 N ATOM 200 CA GLY A 11 6.741 -1.844 5.188 1.00 0.00 C ATOM 201 C GLY A 11 6.116 -0.467 5.333 1.00 0.00 C ATOM 202 O GLY A 11 5.001 -0.347 5.835 1.00 0.00 O ATOM 0 H GLY A 11 8.468 -1.963 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.269 -2.359 4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.523 -2.426 6.084 1.00 0.00 H new ATOM 206 N VAL A 12 6.815 0.574 4.900 1.00 0.00 N ATOM 207 CA VAL A 12 6.281 1.920 4.983 1.00 0.00 C ATOM 208 C VAL A 12 5.226 2.152 3.918 1.00 0.00 C ATOM 209 O VAL A 12 5.326 1.644 2.803 1.00 0.00 O ATOM 210 CB VAL A 12 7.377 3.001 4.854 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.171 2.843 3.579 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.774 4.374 4.871 1.00 0.00 C ATOM 0 H VAL A 12 7.747 0.510 4.491 1.00 0.00 H new ATOM 0 HA VAL A 12 5.832 2.008 5.972 1.00 0.00 H new ATOM 0 HB VAL A 12 8.044 2.874 5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.932 3.622 3.525 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.652 1.865 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.503 2.928 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.564 5.119 4.779 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.079 4.477 4.037 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.240 4.525 5.809 1.00 0.00 H new ATOM 222 N LYS A 13 4.226 2.924 4.275 1.00 0.00 N ATOM 223 CA LYS A 13 3.162 3.266 3.353 1.00 0.00 C ATOM 224 C LYS A 13 3.589 4.467 2.516 1.00 0.00 C ATOM 225 O LYS A 13 3.447 5.615 2.935 1.00 0.00 O ATOM 226 CB LYS A 13 1.878 3.566 4.125 1.00 0.00 C ATOM 227 CG LYS A 13 1.506 2.482 5.118 1.00 0.00 C ATOM 228 CD LYS A 13 0.209 2.803 5.836 1.00 0.00 C ATOM 229 CE LYS A 13 -0.162 1.716 6.828 1.00 0.00 C ATOM 230 NZ LYS A 13 -1.433 2.023 7.532 1.00 0.00 N ATOM 0 H LYS A 13 4.125 3.331 5.205 1.00 0.00 H new ATOM 0 HA LYS A 13 2.966 2.426 2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.994 4.511 4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.059 3.697 3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.408 1.529 4.598 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.307 2.366 5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.307 3.755 6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.592 2.920 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.256 0.764 6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.639 1.601 7.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.627 1.283 8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.352 2.943 8.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.212 2.057 6.843 1.00 0.00 H new ATOM 244 N VAL A 14 4.120 4.188 1.330 1.00 0.00 N ATOM 245 CA VAL A 14 4.701 5.228 0.482 1.00 0.00 C ATOM 246 C VAL A 14 3.613 6.051 -0.193 1.00 0.00 C ATOM 247 O VAL A 14 3.841 7.189 -0.595 1.00 0.00 O ATOM 248 CB VAL A 14 5.622 4.659 -0.631 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.905 5.465 -0.732 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.936 3.184 -0.434 1.00 0.00 C ATOM 0 H VAL A 14 4.161 3.250 0.932 1.00 0.00 H new ATOM 0 HA VAL A 14 5.299 5.847 1.151 1.00 0.00 H new ATOM 0 HB VAL A 14 5.072 4.746 -1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.535 5.049 -1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.666 6.502 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.436 5.424 0.219 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.583 2.839 -1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.441 3.044 0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.009 2.610 -0.442 1.00 0.00 H new ATOM 260 N GLY A 15 2.433 5.466 -0.316 1.00 0.00 N ATOM 261 CA GLY A 15 1.355 6.125 -1.018 1.00 0.00 C ATOM 262 C GLY A 15 0.032 5.970 -0.309 1.00 0.00 C ATOM 263 O GLY A 15 -0.671 4.978 -0.519 1.00 0.00 O ATOM 0 H GLY A 15 2.203 4.546 0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.587 7.185 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.276 5.715 -2.025 1.00 0.00 H new ATOM 267 N SER A 16 -0.284 6.948 0.537 1.00 0.00 N ATOM 268 CA SER A 16 -1.536 6.986 1.292 1.00 0.00 C ATOM 269 C SER A 16 -1.534 5.958 2.423 1.00 0.00 C ATOM 270 O SER A 16 -1.223 4.782 2.225 1.00 0.00 O ATOM 271 CB SER A 16 -2.745 6.774 0.371 1.00 0.00 C ATOM 272 OG SER A 16 -3.966 6.900 1.080 1.00 0.00 O ATOM 0 H SER A 16 0.327 7.744 0.720 1.00 0.00 H new ATOM 0 HA SER A 16 -1.618 7.977 1.738 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.718 7.501 -0.441 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.688 5.785 -0.085 1.00 0.00 H new ATOM 0 HG SER A 16 -4.694 7.081 0.449 1.00 0.00 H new ATOM 278 N LEU A 17 -1.889 6.413 3.612 1.00 0.00 N ATOM 279 CA LEU A 17 -1.887 5.560 4.788 1.00 0.00 C ATOM 280 C LEU A 17 -3.311 5.256 5.217 1.00 0.00 C ATOM 281 O LEU A 17 -3.554 4.436 6.102 1.00 0.00 O ATOM 282 CB LEU A 17 -1.122 6.249 5.916 1.00 0.00 C ATOM 283 CG LEU A 17 -1.692 7.598 6.365 1.00 0.00 C ATOM 284 CD1 LEU A 17 -2.508 7.446 7.638 1.00 0.00 C ATOM 285 CD2 LEU A 17 -0.575 8.607 6.556 1.00 0.00 C ATOM 0 H LEU A 17 -2.184 7.373 3.789 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.394 4.618 4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.095 5.580 6.776 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.091 6.397 5.596 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.358 7.966 5.584 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.902 8.418 7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.335 6.758 7.460 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.873 7.053 8.432 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.996 9.560 6.875 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.117 8.244 7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.042 8.743 5.615 1.00 0.00 H new ATOM 297 N GLU A 18 -4.244 5.922 4.566 1.00 0.00 N ATOM 298 CA GLU A 18 -5.652 5.813 4.907 1.00 0.00 C ATOM 299 C GLU A 18 -6.282 4.561 4.308 1.00 0.00 C ATOM 300 O GLU A 18 -5.924 4.140 3.206 1.00 0.00 O ATOM 301 CB GLU A 18 -6.401 7.048 4.413 1.00 0.00 C ATOM 302 CG GLU A 18 -5.903 8.338 5.034 1.00 0.00 C ATOM 303 CD GLU A 18 -6.607 9.559 4.485 1.00 0.00 C ATOM 304 OE1 GLU A 18 -6.144 10.108 3.465 1.00 0.00 O ATOM 305 OE2 GLU A 18 -7.622 9.980 5.079 1.00 0.00 O ATOM 0 H GLU A 18 -4.050 6.552 3.788 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.726 5.742 5.992 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.305 7.114 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.462 6.933 4.633 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.046 8.296 6.114 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.831 8.431 4.858 1.00 0.00 H new ATOM 312 N SER A 19 -7.209 3.968 5.061 1.00 0.00 N ATOM 313 CA SER A 19 -8.018 2.847 4.587 1.00 0.00 C ATOM 314 C SER A 19 -7.162 1.609 4.294 1.00 0.00 C ATOM 315 O SER A 19 -7.404 0.889 3.328 1.00 0.00 O ATOM 316 CB SER A 19 -8.790 3.262 3.337 1.00 0.00 C ATOM 317 OG SER A 19 -9.544 4.448 3.571 1.00 0.00 O ATOM 0 H SER A 19 -7.420 4.252 6.018 1.00 0.00 H new ATOM 0 HA SER A 19 -8.718 2.580 5.379 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.095 3.426 2.514 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.458 2.456 3.034 1.00 0.00 H new ATOM 0 HG SER A 19 -10.500 4.231 3.584 1.00 0.00 H new ATOM 323 N SER A 20 -6.172 1.371 5.140 1.00 0.00 N ATOM 324 CA SER A 20 -5.284 0.219 4.978 1.00 0.00 C ATOM 325 C SER A 20 -5.998 -1.089 5.339 1.00 0.00 C ATOM 326 O SER A 20 -6.164 -1.971 4.497 1.00 0.00 O ATOM 327 CB SER A 20 -4.036 0.397 5.844 1.00 0.00 C ATOM 328 OG SER A 20 -3.420 1.651 5.591 1.00 0.00 O ATOM 0 H SER A 20 -5.959 1.957 5.947 1.00 0.00 H new ATOM 0 HA SER A 20 -4.989 0.161 3.930 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.306 0.326 6.898 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.329 -0.408 5.641 1.00 0.00 H new ATOM 0 HG SER A 20 -3.918 2.359 6.050 1.00 0.00 H new ATOM 334 N MET A 21 -6.430 -1.204 6.590 1.00 0.00 N ATOM 335 CA MET A 21 -7.103 -2.410 7.064 1.00 0.00 C ATOM 336 C MET A 21 -8.487 -2.058 7.576 1.00 0.00 C ATOM 337 O MET A 21 -9.179 -2.875 8.186 1.00 0.00 O ATOM 338 CB MET A 21 -6.296 -3.089 8.172 1.00 0.00 C ATOM 339 CG MET A 21 -6.168 -2.262 9.444 1.00 0.00 C ATOM 340 SD MET A 21 -5.477 -3.191 10.829 1.00 0.00 S ATOM 341 CE MET A 21 -3.895 -3.693 10.156 1.00 0.00 C ATOM 0 H MET A 21 -6.326 -0.475 7.296 1.00 0.00 H new ATOM 0 HA MET A 21 -7.189 -3.105 6.229 1.00 0.00 H new ATOM 0 HB2 MET A 21 -6.765 -4.042 8.417 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.298 -3.313 7.795 1.00 0.00 H new ATOM 0 HG2 MET A 21 -5.537 -1.396 9.245 1.00 0.00 H new ATOM 0 HG3 MET A 21 -7.151 -1.883 9.724 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.268 -4.088 10.956 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.049 -4.464 9.401 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.404 -2.833 9.701 1.00 0.00 H new ATOM 351 N VAL A 22 -8.871 -0.821 7.315 1.00 0.00 N ATOM 352 CA VAL A 22 -10.160 -0.298 7.746 1.00 0.00 C ATOM 353 C VAL A 22 -11.304 -1.122 7.180 1.00 0.00 C ATOM 354 O VAL A 22 -12.233 -1.498 7.891 1.00 0.00 O ATOM 355 CB VAL A 22 -10.339 1.175 7.322 1.00 0.00 C ATOM 356 CG1 VAL A 22 -11.677 1.712 7.794 1.00 0.00 C ATOM 357 CG2 VAL A 22 -9.205 2.032 7.860 1.00 0.00 C ATOM 0 H VAL A 22 -8.301 -0.150 6.800 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.179 -0.359 8.834 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.316 1.217 6.233 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -11.782 2.752 7.484 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.481 1.120 7.357 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.731 1.650 8.881 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.352 3.066 7.549 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.193 1.979 8.949 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.256 1.667 7.469 1.00 0.00 H new ATOM 367 N SER A 23 -11.204 -1.419 5.909 1.00 0.00 N ATOM 368 CA SER A 23 -12.251 -2.135 5.203 1.00 0.00 C ATOM 369 C SER A 23 -11.869 -3.594 4.981 1.00 0.00 C ATOM 370 O SER A 23 -11.974 -4.124 3.876 1.00 0.00 O ATOM 371 CB SER A 23 -12.537 -1.458 3.871 1.00 0.00 C ATOM 372 OG SER A 23 -12.972 -0.119 4.060 1.00 0.00 O ATOM 0 H SER A 23 -10.400 -1.175 5.331 1.00 0.00 H new ATOM 0 HA SER A 23 -13.151 -2.113 5.817 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.638 -1.468 3.254 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.300 -2.019 3.331 1.00 0.00 H new ATOM 0 HG SER A 23 -12.828 0.391 3.236 1.00 0.00 H new ATOM 378 N THR A 24 -11.437 -4.239 6.048 1.00 0.00 N ATOM 379 CA THR A 24 -11.018 -5.632 5.986 1.00 0.00 C ATOM 380 C THR A 24 -12.224 -6.565 6.088 1.00 0.00 C ATOM 381 O THR A 24 -12.179 -7.712 5.639 1.00 0.00 O ATOM 382 CB THR A 24 -10.002 -5.965 7.103 1.00 0.00 C ATOM 383 OG1 THR A 24 -9.519 -7.306 6.960 1.00 0.00 O ATOM 384 CG2 THR A 24 -10.620 -5.795 8.484 1.00 0.00 C ATOM 0 H THR A 24 -11.366 -3.820 6.975 1.00 0.00 H new ATOM 0 HA THR A 24 -10.532 -5.784 5.022 1.00 0.00 H new ATOM 0 HB THR A 24 -9.170 -5.267 7.006 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.876 -7.500 7.674 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.879 -6.037 9.246 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.948 -4.763 8.611 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.476 -6.463 8.584 1.00 0.00 H new ATOM 392 N ASP A 25 -13.298 -6.055 6.668 1.00 0.00 N ATOM 393 CA ASP A 25 -14.516 -6.829 6.851 1.00 0.00 C ATOM 394 C ASP A 25 -15.483 -6.515 5.725 1.00 0.00 C ATOM 395 O ASP A 25 -16.233 -7.372 5.255 1.00 0.00 O ATOM 396 CB ASP A 25 -15.133 -6.498 8.213 1.00 0.00 C ATOM 397 CG ASP A 25 -16.530 -7.054 8.389 1.00 0.00 C ATOM 398 OD1 ASP A 25 -16.662 -8.235 8.768 1.00 0.00 O ATOM 399 OD2 ASP A 25 -17.501 -6.296 8.180 1.00 0.00 O ATOM 0 H ASP A 25 -13.351 -5.100 7.023 1.00 0.00 H new ATOM 0 HA ASP A 25 -14.289 -7.895 6.827 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -14.491 -6.892 9.000 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -15.162 -5.416 8.337 1.00 0.00 H new ATOM 404 N SER A 26 -15.428 -5.272 5.286 1.00 0.00 N ATOM 405 CA SER A 26 -16.280 -4.786 4.224 1.00 0.00 C ATOM 406 C SER A 26 -15.562 -4.901 2.879 1.00 0.00 C ATOM 407 O SER A 26 -14.604 -5.667 2.737 1.00 0.00 O ATOM 408 CB SER A 26 -16.652 -3.330 4.521 1.00 0.00 C ATOM 409 OG SER A 26 -17.661 -2.853 3.645 1.00 0.00 O ATOM 0 H SER A 26 -14.788 -4.571 5.659 1.00 0.00 H new ATOM 0 HA SER A 26 -17.188 -5.386 4.170 1.00 0.00 H new ATOM 0 HB2 SER A 26 -16.997 -3.246 5.552 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.765 -2.703 4.429 1.00 0.00 H new ATOM 0 HG SER A 26 -17.873 -1.922 3.866 1.00 0.00 H new ATOM 415 N LEU A 27 -16.030 -4.146 1.901 1.00 0.00 N ATOM 416 CA LEU A 27 -15.422 -4.127 0.583 1.00 0.00 C ATOM 417 C LEU A 27 -14.394 -3.004 0.499 1.00 0.00 C ATOM 418 O LEU A 27 -14.217 -2.245 1.452 1.00 0.00 O ATOM 419 CB LEU A 27 -16.490 -3.954 -0.498 1.00 0.00 C ATOM 420 CG LEU A 27 -17.453 -5.134 -0.659 1.00 0.00 C ATOM 421 CD1 LEU A 27 -18.601 -5.044 0.335 1.00 0.00 C ATOM 422 CD2 LEU A 27 -17.973 -5.201 -2.082 1.00 0.00 C ATOM 0 H LEU A 27 -16.838 -3.532 1.997 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.918 -5.079 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.071 -3.060 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -15.993 -3.779 -1.452 1.00 0.00 H new ATOM 0 HG LEU A 27 -16.905 -6.052 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -19.269 -5.895 0.198 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -18.205 -5.054 1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -19.153 -4.119 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.656 -6.045 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -18.500 -4.277 -2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -17.137 -5.329 -2.769 1.00 0.00 H new ATOM 434 N GLY A 28 -13.725 -2.896 -0.645 1.00 0.00 N ATOM 435 CA GLY A 28 -12.658 -1.923 -0.797 1.00 0.00 C ATOM 436 C GLY A 28 -13.165 -0.505 -0.984 1.00 0.00 C ATOM 437 O GLY A 28 -13.118 0.033 -2.087 1.00 0.00 O ATOM 0 H GLY A 28 -13.903 -3.467 -1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.014 -1.959 0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.043 -2.198 -1.654 1.00 0.00 H new ATOM 441 N PHE A 29 -13.669 0.082 0.091 1.00 0.00 N ATOM 442 CA PHE A 29 -14.112 1.468 0.088 1.00 0.00 C ATOM 443 C PHE A 29 -13.635 2.137 1.373 1.00 0.00 C ATOM 444 O PHE A 29 -12.714 1.639 2.022 1.00 0.00 O ATOM 445 CB PHE A 29 -15.639 1.548 -0.027 1.00 0.00 C ATOM 446 CG PHE A 29 -16.197 0.843 -1.226 1.00 0.00 C ATOM 447 CD1 PHE A 29 -16.248 1.475 -2.457 1.00 0.00 C ATOM 448 CD2 PHE A 29 -16.678 -0.447 -1.119 1.00 0.00 C ATOM 449 CE1 PHE A 29 -16.769 0.826 -3.560 1.00 0.00 C ATOM 450 CE2 PHE A 29 -17.200 -1.099 -2.213 1.00 0.00 C ATOM 451 CZ PHE A 29 -17.247 -0.462 -3.437 1.00 0.00 C ATOM 0 H PHE A 29 -13.782 -0.388 0.989 1.00 0.00 H new ATOM 0 HA PHE A 29 -13.688 1.985 -0.773 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -16.084 1.122 0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -15.936 2.596 -0.063 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -15.877 2.484 -2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -16.644 -0.951 -0.164 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -16.802 1.326 -4.517 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -17.572 -2.108 -2.114 1.00 0.00 H new ATOM 0 HZ PHE A 29 -17.657 -0.971 -4.297 1.00 0.00 H new ATOM 461 N GLN A 30 -14.253 3.241 1.759 1.00 0.00 N ATOM 462 CA GLN A 30 -13.862 3.932 2.978 1.00 0.00 C ATOM 463 C GLN A 30 -15.060 4.046 3.888 1.00 0.00 C ATOM 464 O GLN A 30 -15.137 3.413 4.943 1.00 0.00 O ATOM 465 CB GLN A 30 -13.329 5.336 2.674 1.00 0.00 C ATOM 466 CG GLN A 30 -12.297 5.371 1.572 1.00 0.00 C ATOM 467 CD GLN A 30 -11.565 6.696 1.508 1.00 0.00 C ATOM 468 OE1 GLN A 30 -11.989 7.623 0.817 1.00 0.00 O ATOM 469 NE2 GLN A 30 -10.461 6.796 2.231 1.00 0.00 N ATOM 0 H GLN A 30 -15.023 3.676 1.250 1.00 0.00 H new ATOM 0 HA GLN A 30 -13.069 3.359 3.458 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -14.164 5.979 2.397 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -12.892 5.753 3.581 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.576 4.568 1.727 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.784 5.182 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.144 6.004 2.790 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.927 7.665 2.229 1.00 0.00 H new ATOM 478 N HIS A 31 -15.998 4.843 3.435 1.00 0.00 N ATOM 479 CA HIS A 31 -17.242 5.075 4.144 1.00 0.00 C ATOM 480 C HIS A 31 -18.348 5.282 3.123 1.00 0.00 C ATOM 481 O HIS A 31 -18.764 6.413 2.857 1.00 0.00 O ATOM 482 CB HIS A 31 -17.116 6.296 5.065 1.00 0.00 C ATOM 483 CG HIS A 31 -18.306 6.517 5.949 1.00 0.00 C ATOM 484 ND1 HIS A 31 -18.431 5.948 7.196 1.00 0.00 N ATOM 485 CD2 HIS A 31 -19.429 7.250 5.760 1.00 0.00 C ATOM 486 CE1 HIS A 31 -19.577 6.319 7.734 1.00 0.00 C ATOM 487 NE2 HIS A 31 -20.201 7.108 6.883 1.00 0.00 N ATOM 0 H HIS A 31 -15.922 5.355 2.556 1.00 0.00 H new ATOM 0 HA HIS A 31 -17.478 4.214 4.769 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -16.230 6.178 5.689 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -16.960 7.185 4.454 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -19.671 7.837 4.887 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -19.942 6.026 8.707 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -21.111 7.543 7.035 1.00 0.00 H new ATOM 496 N LEU A 32 -18.802 4.191 2.529 1.00 0.00 N ATOM 497 CA LEU A 32 -19.797 4.276 1.480 1.00 0.00 C ATOM 498 C LEU A 32 -21.198 4.449 2.041 1.00 0.00 C ATOM 499 O LEU A 32 -21.450 4.230 3.227 1.00 0.00 O ATOM 500 CB LEU A 32 -19.747 3.062 0.534 1.00 0.00 C ATOM 501 CG LEU A 32 -19.372 1.697 1.131 1.00 0.00 C ATOM 502 CD1 LEU A 32 -20.288 1.299 2.271 1.00 0.00 C ATOM 503 CD2 LEU A 32 -19.433 0.638 0.049 1.00 0.00 C ATOM 0 H LEU A 32 -18.498 3.244 2.755 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.551 5.165 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -20.726 2.964 0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -19.034 3.286 -0.260 1.00 0.00 H new ATOM 0 HG LEU A 32 -18.361 1.780 1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -19.983 0.328 2.660 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -20.226 2.044 3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -21.314 1.239 1.909 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -19.167 -0.331 0.472 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -20.443 0.591 -0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -18.733 0.891 -0.747 1.00 0.00 H new ATOM 515 N THR A 33 -22.093 4.862 1.167 1.00 0.00 N ATOM 516 CA THR A 33 -23.484 5.059 1.506 1.00 0.00 C ATOM 517 C THR A 33 -24.317 4.030 0.746 1.00 0.00 C ATOM 518 O THR A 33 -23.787 3.356 -0.143 1.00 0.00 O ATOM 519 CB THR A 33 -23.922 6.496 1.132 1.00 0.00 C ATOM 520 OG1 THR A 33 -22.850 7.410 1.398 1.00 0.00 O ATOM 521 CG2 THR A 33 -25.147 6.939 1.917 1.00 0.00 C ATOM 0 H THR A 33 -21.872 5.072 0.194 1.00 0.00 H new ATOM 0 HA THR A 33 -23.631 4.929 2.578 1.00 0.00 H new ATOM 0 HB THR A 33 -24.175 6.495 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 33 -23.128 8.319 1.159 1.00 0.00 H new ATOM 0 HG21 THR A 33 -25.420 7.953 1.624 1.00 0.00 H new ATOM 0 HG22 THR A 33 -25.977 6.264 1.707 1.00 0.00 H new ATOM 0 HG23 THR A 33 -24.923 6.918 2.984 1.00 0.00 H new ATOM 529 N ASN A 34 -25.592 3.893 1.093 1.00 0.00 N ATOM 530 CA ASN A 34 -26.480 2.931 0.434 1.00 0.00 C ATOM 531 C ASN A 34 -26.358 2.990 -1.092 1.00 0.00 C ATOM 532 O ASN A 34 -26.268 1.952 -1.755 1.00 0.00 O ATOM 533 CB ASN A 34 -27.943 3.156 0.864 1.00 0.00 C ATOM 534 CG ASN A 34 -28.504 4.517 0.467 1.00 0.00 C ATOM 535 OD1 ASN A 34 -27.777 5.507 0.366 1.00 0.00 O ATOM 536 ND2 ASN A 34 -29.809 4.575 0.247 1.00 0.00 N ATOM 0 H ASN A 34 -26.039 4.437 1.830 1.00 0.00 H new ATOM 0 HA ASN A 34 -26.168 1.936 0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -28.564 2.376 0.424 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -28.014 3.047 1.946 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -30.243 5.460 -0.015 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -30.380 3.735 0.340 1.00 0.00 H new ATOM 543 N GLU A 35 -26.308 4.201 -1.641 1.00 0.00 N ATOM 544 CA GLU A 35 -26.224 4.387 -3.083 1.00 0.00 C ATOM 545 C GLU A 35 -24.938 3.805 -3.668 1.00 0.00 C ATOM 546 O GLU A 35 -24.946 3.288 -4.784 1.00 0.00 O ATOM 547 CB GLU A 35 -26.345 5.866 -3.450 1.00 0.00 C ATOM 548 CG GLU A 35 -25.386 6.769 -2.698 1.00 0.00 C ATOM 549 CD GLU A 35 -25.462 8.208 -3.165 1.00 0.00 C ATOM 550 OE1 GLU A 35 -24.637 8.606 -4.017 1.00 0.00 O ATOM 551 OE2 GLU A 35 -26.347 8.945 -2.690 1.00 0.00 O ATOM 0 H GLU A 35 -26.324 5.069 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 35 -27.061 3.842 -3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -26.171 5.980 -4.520 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -27.366 6.196 -3.256 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -25.609 6.724 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -24.368 6.401 -2.827 1.00 0.00 H new ATOM 558 N GLU A 36 -23.837 3.876 -2.924 1.00 0.00 N ATOM 559 CA GLU A 36 -22.563 3.380 -3.417 1.00 0.00 C ATOM 560 C GLU A 36 -22.506 1.860 -3.294 1.00 0.00 C ATOM 561 O GLU A 36 -21.863 1.185 -4.097 1.00 0.00 O ATOM 562 CB GLU A 36 -21.412 4.053 -2.666 1.00 0.00 C ATOM 563 CG GLU A 36 -20.029 3.685 -3.177 1.00 0.00 C ATOM 564 CD GLU A 36 -18.977 4.692 -2.759 1.00 0.00 C ATOM 565 OE1 GLU A 36 -18.964 5.096 -1.577 1.00 0.00 O ATOM 566 OE2 GLU A 36 -18.160 5.095 -3.615 1.00 0.00 O ATOM 0 H GLU A 36 -23.805 4.270 -1.984 1.00 0.00 H new ATOM 0 HA GLU A 36 -22.462 3.629 -4.473 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -21.534 5.134 -2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -21.479 3.788 -1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.755 2.699 -2.801 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -20.052 3.616 -4.265 1.00 0.00 H new ATOM 573 N ARG A 37 -23.212 1.320 -2.302 1.00 0.00 N ATOM 574 CA ARG A 37 -23.328 -0.126 -2.153 1.00 0.00 C ATOM 575 C ARG A 37 -24.137 -0.695 -3.314 1.00 0.00 C ATOM 576 O ARG A 37 -23.774 -1.711 -3.904 1.00 0.00 O ATOM 577 CB ARG A 37 -23.999 -0.494 -0.826 1.00 0.00 C ATOM 578 CG ARG A 37 -23.269 0.031 0.398 1.00 0.00 C ATOM 579 CD ARG A 37 -23.858 -0.523 1.687 1.00 0.00 C ATOM 580 NE ARG A 37 -25.285 -0.230 1.824 1.00 0.00 N ATOM 581 CZ ARG A 37 -25.909 -0.090 2.993 1.00 0.00 C ATOM 582 NH1 ARG A 37 -25.235 -0.203 4.132 1.00 0.00 N ATOM 583 NH2 ARG A 37 -27.210 0.153 3.020 1.00 0.00 N ATOM 0 H ARG A 37 -23.709 1.860 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 37 -22.325 -0.553 -2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -25.017 -0.105 -0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.072 -1.579 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -22.214 -0.237 0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -23.321 1.120 0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -23.708 -1.602 1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -23.321 -0.103 2.538 1.00 0.00 H new ATOM 0 HE ARG A 37 -25.836 -0.127 0.972 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -24.234 -0.398 4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -25.718 -0.095 5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -27.732 0.233 2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -27.690 0.261 3.913 1.00 0.00 H new ATOM 597 N ASN A 38 -25.231 -0.015 -3.635 1.00 0.00 N ATOM 598 CA ASN A 38 -26.077 -0.383 -4.767 1.00 0.00 C ATOM 599 C ASN A 38 -25.326 -0.197 -6.083 1.00 0.00 C ATOM 600 O ASN A 38 -25.550 -0.921 -7.052 1.00 0.00 O ATOM 601 CB ASN A 38 -27.354 0.470 -4.756 1.00 0.00 C ATOM 602 CG ASN A 38 -28.234 0.251 -5.975 1.00 0.00 C ATOM 603 OD1 ASN A 38 -29.048 -0.671 -6.007 1.00 0.00 O ATOM 604 ND2 ASN A 38 -28.098 1.114 -6.973 1.00 0.00 N ATOM 0 H ASN A 38 -25.557 0.804 -3.121 1.00 0.00 H new ATOM 0 HA ASN A 38 -26.348 -1.435 -4.677 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -27.927 0.242 -3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -27.079 1.523 -4.700 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -28.680 1.027 -7.806 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -27.411 1.865 -6.908 1.00 0.00 H new ATOM 611 N ASP A 39 -24.421 0.771 -6.098 1.00 0.00 N ATOM 612 CA ASP A 39 -23.667 1.108 -7.299 1.00 0.00 C ATOM 613 C ASP A 39 -22.664 0.013 -7.646 1.00 0.00 C ATOM 614 O ASP A 39 -22.567 -0.413 -8.797 1.00 0.00 O ATOM 615 CB ASP A 39 -22.942 2.440 -7.100 1.00 0.00 C ATOM 616 CG ASP A 39 -22.284 2.945 -8.364 1.00 0.00 C ATOM 617 OD1 ASP A 39 -21.045 2.850 -8.477 1.00 0.00 O ATOM 618 OD2 ASP A 39 -23.005 3.455 -9.250 1.00 0.00 O ATOM 0 H ASP A 39 -24.189 1.342 -5.285 1.00 0.00 H new ATOM 0 HA ASP A 39 -24.368 1.198 -8.128 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -23.653 3.185 -6.744 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -22.186 2.324 -6.324 1.00 0.00 H new ATOM 623 N MET A 40 -21.929 -0.450 -6.639 1.00 0.00 N ATOM 624 CA MET A 40 -20.917 -1.485 -6.839 1.00 0.00 C ATOM 625 C MET A 40 -21.550 -2.876 -6.853 1.00 0.00 C ATOM 626 O MET A 40 -20.918 -3.852 -7.268 1.00 0.00 O ATOM 627 CB MET A 40 -19.836 -1.389 -5.752 1.00 0.00 C ATOM 628 CG MET A 40 -20.344 -1.594 -4.328 1.00 0.00 C ATOM 629 SD MET A 40 -20.524 -3.331 -3.881 1.00 0.00 S ATOM 630 CE MET A 40 -21.132 -3.191 -2.202 1.00 0.00 C ATOM 0 H MET A 40 -22.015 -0.125 -5.676 1.00 0.00 H new ATOM 0 HA MET A 40 -20.449 -1.323 -7.810 1.00 0.00 H new ATOM 0 HB2 MET A 40 -19.065 -2.131 -5.959 1.00 0.00 H new ATOM 0 HB3 MET A 40 -19.361 -0.410 -5.816 1.00 0.00 H new ATOM 0 HG2 MET A 40 -19.656 -1.116 -3.631 1.00 0.00 H new ATOM 0 HG3 MET A 40 -21.307 -1.095 -4.217 1.00 0.00 H new ATOM 0 HE1 MET A 40 -21.041 -4.154 -1.701 1.00 0.00 H new ATOM 0 HE2 MET A 40 -20.547 -2.445 -1.664 1.00 0.00 H new ATOM 0 HE3 MET A 40 -22.179 -2.888 -2.218 1.00 0.00 H new ATOM 640 N ILE A 41 -22.800 -2.942 -6.398 1.00 0.00 N ATOM 641 CA ILE A 41 -23.589 -4.175 -6.380 1.00 0.00 C ATOM 642 C ILE A 41 -23.067 -5.162 -5.332 1.00 0.00 C ATOM 643 O ILE A 41 -23.653 -5.309 -4.261 1.00 0.00 O ATOM 644 CB ILE A 41 -23.636 -4.863 -7.767 1.00 0.00 C ATOM 645 CG1 ILE A 41 -24.049 -3.861 -8.844 1.00 0.00 C ATOM 646 CG2 ILE A 41 -24.603 -6.039 -7.738 1.00 0.00 C ATOM 647 CD1 ILE A 41 -24.051 -4.442 -10.242 1.00 0.00 C ATOM 0 H ILE A 41 -23.300 -2.134 -6.028 1.00 0.00 H new ATOM 0 HA ILE A 41 -24.604 -3.881 -6.113 1.00 0.00 H new ATOM 0 HB ILE A 41 -22.640 -5.236 -8.006 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -25.046 -3.484 -8.615 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -23.371 -3.008 -8.815 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -24.627 -6.514 -8.719 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -24.274 -6.762 -6.992 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -25.601 -5.683 -7.483 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -24.354 -3.675 -10.954 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -23.050 -4.794 -10.491 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -24.751 -5.276 -10.288 1.00 0.00 H new ATOM 659 N SER A 42 -21.969 -5.834 -5.644 1.00 0.00 N ATOM 660 CA SER A 42 -21.371 -6.811 -4.743 1.00 0.00 C ATOM 661 C SER A 42 -19.901 -6.988 -5.083 1.00 0.00 C ATOM 662 O SER A 42 -19.271 -7.979 -4.708 1.00 0.00 O ATOM 663 CB SER A 42 -22.094 -8.154 -4.858 1.00 0.00 C ATOM 664 OG SER A 42 -23.471 -8.028 -4.536 1.00 0.00 O ATOM 0 H SER A 42 -21.468 -5.719 -6.525 1.00 0.00 H new ATOM 0 HA SER A 42 -21.465 -6.449 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 42 -21.989 -8.540 -5.872 1.00 0.00 H new ATOM 0 HB3 SER A 42 -21.627 -8.879 -4.191 1.00 0.00 H new ATOM 0 HG SER A 42 -23.660 -7.106 -4.264 1.00 0.00 H new ATOM 670 N TYR A 43 -19.360 -6.026 -5.805 1.00 0.00 N ATOM 671 CA TYR A 43 -17.988 -6.112 -6.268 1.00 0.00 C ATOM 672 C TYR A 43 -17.166 -4.937 -5.755 1.00 0.00 C ATOM 673 O TYR A 43 -17.630 -3.796 -5.756 1.00 0.00 O ATOM 674 CB TYR A 43 -17.967 -6.157 -7.799 1.00 0.00 C ATOM 675 CG TYR A 43 -16.578 -6.182 -8.395 1.00 0.00 C ATOM 676 CD1 TYR A 43 -16.046 -5.061 -9.021 1.00 0.00 C ATOM 677 CD2 TYR A 43 -15.797 -7.326 -8.324 1.00 0.00 C ATOM 678 CE1 TYR A 43 -14.774 -5.081 -9.557 1.00 0.00 C ATOM 679 CE2 TYR A 43 -14.526 -7.354 -8.859 1.00 0.00 C ATOM 680 CZ TYR A 43 -14.019 -6.231 -9.473 1.00 0.00 C ATOM 681 OH TYR A 43 -12.748 -6.255 -9.999 1.00 0.00 O ATOM 0 H TYR A 43 -19.849 -5.176 -6.084 1.00 0.00 H new ATOM 0 HA TYR A 43 -17.541 -7.026 -5.876 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -18.511 -7.040 -8.134 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -18.501 -5.289 -8.185 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -16.637 -4.160 -9.089 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -16.190 -8.209 -7.842 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -14.373 -4.201 -10.039 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -13.931 -8.253 -8.796 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.351 -7.140 -9.856 1.00 0.00 H new ATOM 691 N LYS A 44 -15.950 -5.223 -5.299 1.00 0.00 N ATOM 692 CA LYS A 44 -15.032 -4.179 -4.863 1.00 0.00 C ATOM 693 C LYS A 44 -14.534 -3.401 -6.075 1.00 0.00 C ATOM 694 O LYS A 44 -13.491 -3.726 -6.639 1.00 0.00 O ATOM 695 CB LYS A 44 -13.833 -4.771 -4.113 1.00 0.00 C ATOM 696 CG LYS A 44 -14.205 -5.658 -2.936 1.00 0.00 C ATOM 697 CD LYS A 44 -12.969 -6.129 -2.184 1.00 0.00 C ATOM 698 CE LYS A 44 -13.326 -7.118 -1.088 1.00 0.00 C ATOM 699 NZ LYS A 44 -12.141 -7.522 -0.286 1.00 0.00 N ATOM 0 H LYS A 44 -15.579 -6.170 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.568 -3.516 -4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.232 -5.351 -4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -13.206 -3.955 -3.754 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -14.859 -5.110 -2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.767 -6.521 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.273 -6.594 -2.882 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -12.458 -5.270 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.073 -6.674 -0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -13.779 -8.003 -1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.433 -8.197 0.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.438 -7.970 -0.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -11.722 -6.682 0.162 1.00 0.00 H new ATOM 713 N GLU A 45 -15.286 -2.381 -6.468 1.00 0.00 N ATOM 714 CA GLU A 45 -14.981 -1.608 -7.669 1.00 0.00 C ATOM 715 C GLU A 45 -13.599 -0.959 -7.594 1.00 0.00 C ATOM 716 O GLU A 45 -12.931 -0.786 -8.613 1.00 0.00 O ATOM 717 CB GLU A 45 -16.058 -0.547 -7.894 1.00 0.00 C ATOM 718 CG GLU A 45 -15.865 0.248 -9.160 1.00 0.00 C ATOM 719 CD GLU A 45 -17.059 1.112 -9.492 1.00 0.00 C ATOM 720 OE1 GLU A 45 -17.117 2.261 -9.011 1.00 0.00 O ATOM 721 OE2 GLU A 45 -17.938 0.647 -10.245 1.00 0.00 O ATOM 0 H GLU A 45 -16.118 -2.067 -5.969 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.970 -2.296 -8.514 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -17.034 -1.032 -7.924 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -16.068 0.135 -7.044 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.982 0.879 -9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.674 -0.435 -9.988 1.00 0.00 H new ATOM 728 N ASN A 46 -13.164 -0.616 -6.388 1.00 0.00 N ATOM 729 CA ASN A 46 -11.841 -0.029 -6.192 1.00 0.00 C ATOM 730 C ASN A 46 -10.753 -1.027 -6.579 1.00 0.00 C ATOM 731 O ASN A 46 -9.630 -0.651 -6.912 1.00 0.00 O ATOM 732 CB ASN A 46 -11.665 0.387 -4.727 1.00 0.00 C ATOM 733 CG ASN A 46 -10.328 1.053 -4.443 1.00 0.00 C ATOM 734 OD1 ASN A 46 -9.337 0.381 -4.153 1.00 0.00 O ATOM 735 ND2 ASN A 46 -10.303 2.377 -4.491 1.00 0.00 N ATOM 0 H ASN A 46 -13.705 -0.733 -5.532 1.00 0.00 H new ATOM 0 HA ASN A 46 -11.753 0.851 -6.829 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -12.468 1.071 -4.453 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.765 -0.494 -4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.440 2.879 -4.283 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.147 2.894 -4.736 1.00 0.00 H new ATOM 742 N GLY A 47 -11.114 -2.308 -6.565 1.00 0.00 N ATOM 743 CA GLY A 47 -10.171 -3.363 -6.882 1.00 0.00 C ATOM 744 C GLY A 47 -9.214 -3.639 -5.743 1.00 0.00 C ATOM 745 O GLY A 47 -8.420 -4.580 -5.811 1.00 0.00 O ATOM 0 H GLY A 47 -12.053 -2.634 -6.337 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -10.717 -4.275 -7.124 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -9.604 -3.086 -7.771 1.00 0.00 H new ATOM 749 N ASP A 48 -9.317 -2.828 -4.691 1.00 0.00 N ATOM 750 CA ASP A 48 -8.386 -2.864 -3.569 1.00 0.00 C ATOM 751 C ASP A 48 -6.968 -2.659 -4.065 1.00 0.00 C ATOM 752 O ASP A 48 -6.215 -3.606 -4.304 1.00 0.00 O ATOM 753 CB ASP A 48 -8.509 -4.158 -2.771 1.00 0.00 C ATOM 754 CG ASP A 48 -7.475 -4.256 -1.666 1.00 0.00 C ATOM 755 OD1 ASP A 48 -6.574 -5.113 -1.765 1.00 0.00 O ATOM 756 OD2 ASP A 48 -7.562 -3.481 -0.690 1.00 0.00 O ATOM 0 H ASP A 48 -10.051 -2.126 -4.595 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.642 -2.050 -2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.507 -4.221 -2.338 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.400 -5.008 -3.444 1.00 0.00 H new ATOM 761 N VAL A 49 -6.635 -1.404 -4.258 1.00 0.00 N ATOM 762 CA VAL A 49 -5.344 -1.016 -4.766 1.00 0.00 C ATOM 763 C VAL A 49 -4.265 -1.136 -3.688 1.00 0.00 C ATOM 764 O VAL A 49 -4.034 -0.217 -2.903 1.00 0.00 O ATOM 765 CB VAL A 49 -5.402 0.418 -5.337 1.00 0.00 C ATOM 766 CG1 VAL A 49 -6.114 0.410 -6.682 1.00 0.00 C ATOM 767 CG2 VAL A 49 -6.117 1.374 -4.377 1.00 0.00 C ATOM 0 H VAL A 49 -7.258 -0.620 -4.065 1.00 0.00 H new ATOM 0 HA VAL A 49 -5.076 -1.698 -5.573 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.379 0.771 -5.465 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.152 1.424 -7.080 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.572 -0.232 -7.377 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.128 0.032 -6.554 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.140 2.374 -4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.137 1.027 -4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.584 1.402 -3.427 1.00 0.00 H new ATOM 777 N HIS A 50 -3.605 -2.283 -3.674 1.00 0.00 N ATOM 778 CA HIS A 50 -2.577 -2.587 -2.687 1.00 0.00 C ATOM 779 C HIS A 50 -1.310 -3.033 -3.407 1.00 0.00 C ATOM 780 O HIS A 50 -1.183 -4.191 -3.797 1.00 0.00 O ATOM 781 CB HIS A 50 -3.071 -3.693 -1.740 1.00 0.00 C ATOM 782 CG HIS A 50 -2.171 -3.974 -0.567 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.579 -3.843 0.742 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.891 -4.416 -0.510 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.596 -4.192 1.548 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.557 -4.545 0.816 1.00 0.00 N ATOM 0 H HIS A 50 -3.766 -3.032 -4.347 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.361 -1.697 -2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -4.056 -3.416 -1.365 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.195 -4.612 -2.312 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.251 -4.628 -1.353 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.635 -4.189 2.627 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.344 -4.861 1.175 1.00 0.00 H new ATOM 795 N VAL A 51 -0.382 -2.114 -3.583 1.00 0.00 N ATOM 796 CA VAL A 51 0.831 -2.391 -4.336 1.00 0.00 C ATOM 797 C VAL A 51 2.070 -2.244 -3.462 1.00 0.00 C ATOM 798 O VAL A 51 2.121 -1.392 -2.573 1.00 0.00 O ATOM 799 CB VAL A 51 0.957 -1.462 -5.556 1.00 0.00 C ATOM 800 CG1 VAL A 51 -0.098 -1.773 -6.596 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.842 -0.022 -5.136 1.00 0.00 C ATOM 0 H VAL A 51 -0.443 -1.165 -3.215 1.00 0.00 H new ATOM 0 HA VAL A 51 0.760 -3.422 -4.682 1.00 0.00 H new ATOM 0 HB VAL A 51 1.939 -1.632 -5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.018 -1.099 -7.445 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.015 -2.804 -6.932 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.088 -1.640 -6.161 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.933 0.621 -6.012 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.127 0.143 -4.664 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.636 0.215 -4.428 1.00 0.00 H new ATOM 811 N LEU A 52 3.057 -3.092 -3.707 1.00 0.00 N ATOM 812 CA LEU A 52 4.300 -3.046 -2.954 1.00 0.00 C ATOM 813 C LEU A 52 5.405 -2.429 -3.804 1.00 0.00 C ATOM 814 O LEU A 52 5.578 -2.793 -4.968 1.00 0.00 O ATOM 815 CB LEU A 52 4.706 -4.453 -2.501 1.00 0.00 C ATOM 816 CG LEU A 52 3.615 -5.242 -1.774 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.167 -6.569 -1.281 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.047 -4.436 -0.618 1.00 0.00 C ATOM 0 H LEU A 52 3.021 -3.820 -4.421 1.00 0.00 H new ATOM 0 HA LEU A 52 4.147 -2.428 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.022 -5.022 -3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.572 -4.370 -1.844 1.00 0.00 H new ATOM 0 HG LEU A 52 2.806 -5.441 -2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.381 -7.121 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.523 -7.153 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.993 -6.387 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.273 -5.016 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.843 -4.204 0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.617 -3.509 -0.997 1.00 0.00 H new ATOM 830 N THR A 53 6.145 -1.494 -3.231 1.00 0.00 N ATOM 831 CA THR A 53 7.201 -0.810 -3.961 1.00 0.00 C ATOM 832 C THR A 53 8.285 -0.328 -2.998 1.00 0.00 C ATOM 833 O THR A 53 8.128 -0.425 -1.785 1.00 0.00 O ATOM 834 CB THR A 53 6.631 0.381 -4.773 1.00 0.00 C ATOM 835 OG1 THR A 53 7.646 0.951 -5.610 1.00 0.00 O ATOM 836 CG2 THR A 53 6.064 1.455 -3.856 1.00 0.00 C ATOM 0 H THR A 53 6.035 -1.191 -2.263 1.00 0.00 H new ATOM 0 HA THR A 53 7.644 -1.517 -4.662 1.00 0.00 H new ATOM 0 HB THR A 53 5.824 -0.004 -5.396 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.269 1.700 -6.117 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.672 2.276 -4.456 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.261 1.031 -3.253 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.852 1.828 -3.201 1.00 0.00 H new ATOM 844 N ILE A 54 9.381 0.175 -3.540 1.00 0.00 N ATOM 845 CA ILE A 54 10.503 0.636 -2.734 1.00 0.00 C ATOM 846 C ILE A 54 10.361 2.120 -2.396 1.00 0.00 C ATOM 847 O ILE A 54 10.126 2.949 -3.279 1.00 0.00 O ATOM 848 CB ILE A 54 11.840 0.365 -3.470 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.357 -1.027 -3.133 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.891 1.403 -3.133 1.00 0.00 C ATOM 851 CD1 ILE A 54 12.942 -1.752 -4.323 1.00 0.00 C ATOM 0 H ILE A 54 9.520 0.276 -4.545 1.00 0.00 H new ATOM 0 HA ILE A 54 10.504 0.079 -1.797 1.00 0.00 H new ATOM 0 HB ILE A 54 11.641 0.428 -4.540 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.117 -0.946 -2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.541 -1.620 -2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.812 1.176 -3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.534 2.390 -3.426 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.084 1.391 -2.060 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.291 -2.737 -4.013 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.178 -1.863 -5.093 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.779 -1.179 -4.723 1.00 0.00 H new ATOM 863 N CYS A 55 10.485 2.441 -1.108 1.00 0.00 N ATOM 864 CA CYS A 55 10.398 3.822 -0.652 1.00 0.00 C ATOM 865 C CYS A 55 11.740 4.523 -0.829 1.00 0.00 C ATOM 866 O CYS A 55 12.739 3.873 -1.143 1.00 0.00 O ATOM 867 CB CYS A 55 9.951 3.896 0.818 1.00 0.00 C ATOM 868 SG CYS A 55 11.227 3.486 2.039 1.00 0.00 S ATOM 0 H CYS A 55 10.646 1.761 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 55 9.649 4.330 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.589 4.904 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.107 3.220 0.958 1.00 0.00 H new ATOM 873 N GLU A 56 11.762 5.830 -0.610 1.00 0.00 N ATOM 874 CA GLU A 56 12.963 6.629 -0.828 1.00 0.00 C ATOM 875 C GLU A 56 14.135 6.090 -0.003 1.00 0.00 C ATOM 876 O GLU A 56 15.232 5.885 -0.525 1.00 0.00 O ATOM 877 CB GLU A 56 12.680 8.087 -0.466 1.00 0.00 C ATOM 878 CG GLU A 56 13.716 9.062 -0.982 1.00 0.00 C ATOM 879 CD GLU A 56 13.420 10.489 -0.575 1.00 0.00 C ATOM 880 OE1 GLU A 56 12.342 11.003 -0.935 1.00 0.00 O ATOM 881 OE2 GLU A 56 14.263 11.104 0.110 1.00 0.00 O ATOM 0 H GLU A 56 10.958 6.363 -0.280 1.00 0.00 H new ATOM 0 HA GLU A 56 13.239 6.567 -1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.704 8.366 -0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.621 8.176 0.619 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.698 8.776 -0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.760 8.999 -2.069 1.00 0.00 H new ATOM 888 N ASP A 57 13.877 5.836 1.277 1.00 0.00 N ATOM 889 CA ASP A 57 14.894 5.315 2.189 1.00 0.00 C ATOM 890 C ASP A 57 15.475 3.994 1.690 1.00 0.00 C ATOM 891 O ASP A 57 16.695 3.810 1.677 1.00 0.00 O ATOM 892 CB ASP A 57 14.300 5.129 3.588 1.00 0.00 C ATOM 893 CG ASP A 57 15.211 4.341 4.510 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.144 4.936 5.086 1.00 0.00 O ATOM 895 OD2 ASP A 57 14.994 3.119 4.665 1.00 0.00 O ATOM 0 H ASP A 57 12.965 5.984 1.710 1.00 0.00 H new ATOM 0 HA ASP A 57 15.705 6.042 2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.103 6.107 4.027 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.341 4.617 3.506 1.00 0.00 H new ATOM 900 N CYS A 58 14.607 3.084 1.264 1.00 0.00 N ATOM 901 CA CYS A 58 15.057 1.787 0.779 1.00 0.00 C ATOM 902 C CYS A 58 15.774 1.925 -0.560 1.00 0.00 C ATOM 903 O CYS A 58 16.778 1.275 -0.782 1.00 0.00 O ATOM 904 CB CYS A 58 13.889 0.804 0.673 1.00 0.00 C ATOM 905 SG CYS A 58 13.212 0.286 2.271 1.00 0.00 S ATOM 0 H CYS A 58 13.596 3.219 1.245 1.00 0.00 H new ATOM 0 HA CYS A 58 15.767 1.387 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.094 1.263 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.220 -0.079 0.127 1.00 0.00 H new ATOM 910 N GLN A 59 15.251 2.768 -1.443 1.00 0.00 N ATOM 911 CA GLN A 59 15.917 3.080 -2.714 1.00 0.00 C ATOM 912 C GLN A 59 17.329 3.598 -2.462 1.00 0.00 C ATOM 913 O GLN A 59 18.256 3.291 -3.195 1.00 0.00 O ATOM 914 CB GLN A 59 15.086 4.111 -3.483 1.00 0.00 C ATOM 915 CG GLN A 59 15.370 4.259 -4.987 1.00 0.00 C ATOM 916 CD GLN A 59 16.804 4.581 -5.353 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.592 3.693 -5.688 1.00 0.00 O ATOM 918 NE2 GLN A 59 17.155 5.858 -5.288 1.00 0.00 N ATOM 0 H GLN A 59 14.364 3.252 -1.306 1.00 0.00 H new ATOM 0 HA GLN A 59 15.997 2.173 -3.313 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.033 3.856 -3.361 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.235 5.083 -3.013 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.086 3.332 -5.485 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.727 5.044 -5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.472 6.561 -5.006 1.00 0.00 H new ATOM 0 HE22 GLN A 59 18.108 6.137 -5.520 1.00 0.00 H new ATOM 927 N GLU A 60 17.525 4.365 -1.419 1.00 0.00 N ATOM 928 CA GLU A 60 18.839 4.846 -1.144 1.00 0.00 C ATOM 929 C GLU A 60 19.699 3.747 -0.556 1.00 0.00 C ATOM 930 O GLU A 60 20.880 3.635 -0.880 1.00 0.00 O ATOM 931 CB GLU A 60 18.770 6.030 -0.209 1.00 0.00 C ATOM 932 CG GLU A 60 18.519 7.354 -0.891 1.00 0.00 C ATOM 933 CD GLU A 60 18.643 8.530 0.055 1.00 0.00 C ATOM 934 OE1 GLU A 60 19.778 9.012 0.264 1.00 0.00 O ATOM 935 OE2 GLU A 60 17.610 8.989 0.587 1.00 0.00 O ATOM 0 H GLU A 60 16.802 4.661 -0.763 1.00 0.00 H new ATOM 0 HA GLU A 60 19.297 5.166 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.978 5.855 0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.706 6.093 0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.227 7.476 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.521 7.349 -1.330 1.00 0.00 H new ATOM 942 N ALA A 61 19.096 2.938 0.302 1.00 0.00 N ATOM 943 CA ALA A 61 19.719 1.712 0.780 1.00 0.00 C ATOM 944 C ALA A 61 20.099 0.845 -0.413 1.00 0.00 C ATOM 945 O ALA A 61 21.068 0.087 -0.398 1.00 0.00 O ATOM 946 CB ALA A 61 18.768 0.970 1.700 1.00 0.00 C ATOM 0 H ALA A 61 18.167 3.111 0.685 1.00 0.00 H new ATOM 0 HA ALA A 61 20.619 1.954 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.243 0.054 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.520 1.602 2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 61 17.857 0.720 1.157 1.00 0.00 H new ATOM 952 N LEU A 62 19.291 0.980 -1.439 1.00 0.00 N ATOM 953 CA LEU A 62 19.479 0.298 -2.703 1.00 0.00 C ATOM 954 C LEU A 62 20.702 0.829 -3.430 1.00 0.00 C ATOM 955 O LEU A 62 21.654 0.097 -3.715 1.00 0.00 O ATOM 956 CB LEU A 62 18.262 0.549 -3.580 1.00 0.00 C ATOM 957 CG LEU A 62 17.019 -0.293 -3.294 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.435 -0.780 -4.589 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.316 -1.468 -2.387 1.00 0.00 C ATOM 0 H LEU A 62 18.466 1.580 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 62 19.613 -0.766 -2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.988 1.600 -3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.552 0.385 -4.618 1.00 0.00 H new ATOM 0 HG LEU A 62 16.302 0.342 -2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.548 -1.381 -4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.160 0.074 -5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 62 17.172 -1.387 -5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.401 -2.035 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 62 18.058 -2.112 -2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.703 -1.104 -1.435 1.00 0.00 H new ATOM 971 N ASP A 63 20.659 2.124 -3.697 1.00 0.00 N ATOM 972 CA ASP A 63 21.628 2.788 -4.546 1.00 0.00 C ATOM 973 C ASP A 63 23.014 2.915 -3.895 1.00 0.00 C ATOM 974 O ASP A 63 24.010 2.511 -4.499 1.00 0.00 O ATOM 975 CB ASP A 63 21.067 4.155 -4.982 1.00 0.00 C ATOM 976 CG ASP A 63 22.119 5.071 -5.577 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.532 6.034 -4.896 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.531 4.841 -6.734 1.00 0.00 O ATOM 0 H ASP A 63 19.942 2.748 -3.326 1.00 0.00 H new ATOM 0 HA ASP A 63 21.787 2.167 -5.428 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.275 3.998 -5.714 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.613 4.645 -4.121 1.00 0.00 H new ATOM 983 N ARG A 64 23.106 3.453 -2.676 1.00 0.00 N ATOM 984 CA ARG A 64 24.431 3.690 -2.078 1.00 0.00 C ATOM 985 C ARG A 64 24.490 3.458 -0.567 1.00 0.00 C ATOM 986 O ARG A 64 25.561 3.170 -0.027 1.00 0.00 O ATOM 987 CB ARG A 64 24.919 5.106 -2.400 1.00 0.00 C ATOM 988 CG ARG A 64 25.505 5.236 -3.794 1.00 0.00 C ATOM 989 CD ARG A 64 25.889 6.667 -4.111 1.00 0.00 C ATOM 990 NE ARG A 64 26.533 6.780 -5.419 1.00 0.00 N ATOM 991 CZ ARG A 64 25.884 7.044 -6.553 1.00 0.00 C ATOM 992 NH1 ARG A 64 24.559 7.108 -6.569 1.00 0.00 N ATOM 993 NH2 ARG A 64 26.561 7.204 -7.680 1.00 0.00 N ATOM 0 H ARG A 64 22.312 3.726 -2.097 1.00 0.00 H new ATOM 0 HA ARG A 64 25.089 2.948 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.087 5.802 -2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 64 25.672 5.399 -1.668 1.00 0.00 H new ATOM 0 HG2 ARG A 64 26.383 4.596 -3.880 1.00 0.00 H new ATOM 0 HG3 ARG A 64 24.780 4.883 -4.528 1.00 0.00 H new ATOM 0 HD2 ARG A 64 24.999 7.296 -4.089 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.563 7.042 -3.341 1.00 0.00 H new ATOM 0 HE ARG A 64 27.543 6.648 -5.467 1.00 0.00 H new ATOM 0 HH11 ARG A 64 24.031 6.955 -5.710 1.00 0.00 H new ATOM 0 HH12 ARG A 64 24.069 7.310 -7.440 1.00 0.00 H new ATOM 0 HH21 ARG A 64 27.578 7.125 -7.680 1.00 0.00 H new ATOM 0 HH22 ARG A 64 26.065 7.406 -8.548 1.00 0.00 H new ATOM 1007 N ASN A 65 23.369 3.575 0.118 1.00 0.00 N ATOM 1008 CA ASN A 65 23.366 3.460 1.574 1.00 0.00 C ATOM 1009 C ASN A 65 23.343 2.004 2.023 1.00 0.00 C ATOM 1010 O ASN A 65 22.557 1.202 1.534 1.00 0.00 O ATOM 1011 CB ASN A 65 22.188 4.224 2.182 1.00 0.00 C ATOM 1012 CG ASN A 65 22.442 5.716 2.227 1.00 0.00 C ATOM 1013 OD1 ASN A 65 23.586 6.158 2.336 1.00 0.00 O ATOM 1014 ND2 ASN A 65 21.385 6.505 2.155 1.00 0.00 N ATOM 0 H ASN A 65 22.455 3.748 -0.299 1.00 0.00 H new ATOM 0 HA ASN A 65 24.293 3.907 1.935 1.00 0.00 H new ATOM 0 HB2 ASN A 65 21.288 4.027 1.599 1.00 0.00 H new ATOM 0 HB3 ASN A 65 22.000 3.858 3.191 1.00 0.00 H new ATOM 0 HD21 ASN A 65 21.501 7.518 2.189 1.00 0.00 H new ATOM 0 HD22 ASN A 65 20.453 6.101 2.065 1.00 0.00 H new ATOM 1021 N PRO A 66 24.229 1.643 2.958 1.00 0.00 N ATOM 1022 CA PRO A 66 24.320 0.279 3.476 1.00 0.00 C ATOM 1023 C PRO A 66 23.252 -0.031 4.527 1.00 0.00 C ATOM 1024 O PRO A 66 22.356 0.781 4.776 1.00 0.00 O ATOM 1025 CB PRO A 66 25.715 0.246 4.097 1.00 0.00 C ATOM 1026 CG PRO A 66 25.957 1.645 4.547 1.00 0.00 C ATOM 1027 CD PRO A 66 25.227 2.538 3.577 1.00 0.00 C ATOM 0 HA PRO A 66 24.159 -0.467 2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 66 25.761 -0.453 4.932 1.00 0.00 H new ATOM 0 HB3 PRO A 66 26.464 -0.073 3.373 1.00 0.00 H new ATOM 0 HG2 PRO A 66 25.591 1.795 5.563 1.00 0.00 H new ATOM 0 HG3 PRO A 66 27.023 1.871 4.556 1.00 0.00 H new ATOM 0 HD2 PRO A 66 24.751 3.377 4.085 1.00 0.00 H new ATOM 0 HD3 PRO A 66 25.904 2.958 2.833 1.00 0.00 H new ATOM 1035 N HIS A 67 23.370 -1.210 5.142 1.00 0.00 N ATOM 1036 CA HIS A 67 22.433 -1.672 6.170 1.00 0.00 C ATOM 1037 C HIS A 67 21.031 -1.885 5.604 1.00 0.00 C ATOM 1038 O HIS A 67 20.033 -1.569 6.252 1.00 0.00 O ATOM 1039 CB HIS A 67 22.381 -0.706 7.361 1.00 0.00 C ATOM 1040 CG HIS A 67 23.618 -0.723 8.204 1.00 0.00 C ATOM 1041 ND1 HIS A 67 23.694 -1.369 9.418 1.00 0.00 N ATOM 1042 CD2 HIS A 67 24.833 -0.162 8.004 1.00 0.00 C ATOM 1043 CE1 HIS A 67 24.899 -1.207 9.925 1.00 0.00 C ATOM 1044 NE2 HIS A 67 25.610 -0.478 9.088 1.00 0.00 N ATOM 0 H HIS A 67 24.119 -1.873 4.941 1.00 0.00 H new ATOM 0 HA HIS A 67 22.806 -2.633 6.523 1.00 0.00 H new ATOM 0 HB2 HIS A 67 22.219 0.306 6.990 1.00 0.00 H new ATOM 0 HB3 HIS A 67 21.523 -0.958 7.985 1.00 0.00 H new ATOM 0 HD2 HIS A 67 25.134 0.425 7.149 1.00 0.00 H new ATOM 0 HE1 HIS A 67 25.246 -1.604 10.867 1.00 0.00 H new ATOM 0 HE2 HIS A 67 26.580 -0.195 9.225 1.00 0.00 H new ATOM 1053 N TYR A 68 20.963 -2.424 4.395 1.00 0.00 N ATOM 1054 CA TYR A 68 19.688 -2.793 3.796 1.00 0.00 C ATOM 1055 C TYR A 68 19.394 -4.256 4.094 1.00 0.00 C ATOM 1056 O TYR A 68 18.265 -4.635 4.405 1.00 0.00 O ATOM 1057 CB TYR A 68 19.709 -2.567 2.284 1.00 0.00 C ATOM 1058 CG TYR A 68 18.383 -2.867 1.618 1.00 0.00 C ATOM 1059 CD1 TYR A 68 18.250 -3.934 0.741 1.00 0.00 C ATOM 1060 CD2 TYR A 68 17.261 -2.091 1.882 1.00 0.00 C ATOM 1061 CE1 TYR A 68 17.036 -4.217 0.142 1.00 0.00 C ATOM 1062 CE2 TYR A 68 16.047 -2.366 1.286 1.00 0.00 C ATOM 1063 CZ TYR A 68 15.938 -3.430 0.418 1.00 0.00 C ATOM 1064 OH TYR A 68 14.728 -3.710 -0.176 1.00 0.00 O ATOM 0 H TYR A 68 21.776 -2.616 3.809 1.00 0.00 H new ATOM 0 HA TYR A 68 18.907 -2.165 4.224 1.00 0.00 H new ATOM 0 HB2 TYR A 68 19.984 -1.532 2.082 1.00 0.00 H new ATOM 0 HB3 TYR A 68 20.482 -3.195 1.840 1.00 0.00 H new ATOM 0 HD1 TYR A 68 19.108 -4.553 0.523 1.00 0.00 H new ATOM 0 HD2 TYR A 68 17.340 -1.258 2.565 1.00 0.00 H new ATOM 0 HE1 TYR A 68 16.948 -5.051 -0.539 1.00 0.00 H new ATOM 0 HE2 TYR A 68 15.186 -1.750 1.499 1.00 0.00 H new ATOM 0 HH TYR A 68 14.058 -3.062 0.125 1.00 0.00 H new ATOM 1074 N HIS A 69 20.433 -5.064 3.994 1.00 0.00 N ATOM 1075 CA HIS A 69 20.350 -6.480 4.305 1.00 0.00 C ATOM 1076 C HIS A 69 21.562 -6.869 5.137 1.00 0.00 C ATOM 1077 O HIS A 69 22.687 -6.476 4.826 1.00 0.00 O ATOM 1078 CB HIS A 69 20.259 -7.328 3.023 1.00 0.00 C ATOM 1079 CG HIS A 69 21.475 -7.277 2.140 1.00 0.00 C ATOM 1080 ND1 HIS A 69 22.327 -8.348 1.972 1.00 0.00 N ATOM 1081 CD2 HIS A 69 21.966 -6.285 1.358 1.00 0.00 C ATOM 1082 CE1 HIS A 69 23.288 -8.015 1.132 1.00 0.00 C ATOM 1083 NE2 HIS A 69 23.092 -6.773 0.746 1.00 0.00 N ATOM 0 H HIS A 69 21.359 -4.758 3.695 1.00 0.00 H new ATOM 0 HA HIS A 69 19.442 -6.673 4.876 1.00 0.00 H new ATOM 0 HB2 HIS A 69 20.075 -8.365 3.304 1.00 0.00 H new ATOM 0 HB3 HIS A 69 19.396 -6.996 2.446 1.00 0.00 H new ATOM 0 HD2 HIS A 69 21.549 -5.296 1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 69 24.099 -8.654 0.815 1.00 0.00 H new ATOM 0 HE2 HIS A 69 23.683 -6.256 0.095 1.00 0.00 H new ATOM 1092 N GLU A 70 21.331 -7.619 6.200 1.00 0.00 N ATOM 1093 CA GLU A 70 22.388 -7.934 7.146 1.00 0.00 C ATOM 1094 C GLU A 70 23.268 -9.073 6.636 1.00 0.00 C ATOM 1095 O GLU A 70 23.140 -10.220 7.066 1.00 0.00 O ATOM 1096 CB GLU A 70 21.783 -8.280 8.507 1.00 0.00 C ATOM 1097 CG GLU A 70 20.884 -7.184 9.057 1.00 0.00 C ATOM 1098 CD GLU A 70 20.435 -7.447 10.478 1.00 0.00 C ATOM 1099 OE1 GLU A 70 21.285 -7.381 11.394 1.00 0.00 O ATOM 1100 OE2 GLU A 70 19.229 -7.701 10.692 1.00 0.00 O ATOM 0 H GLU A 70 20.422 -8.021 6.430 1.00 0.00 H new ATOM 0 HA GLU A 70 23.024 -7.056 7.256 1.00 0.00 H new ATOM 0 HB2 GLU A 70 21.209 -9.202 8.419 1.00 0.00 H new ATOM 0 HB3 GLU A 70 22.587 -8.472 9.217 1.00 0.00 H new ATOM 0 HG2 GLU A 70 21.415 -6.233 9.019 1.00 0.00 H new ATOM 0 HG3 GLU A 70 20.007 -7.085 8.417 1.00 0.00 H new ATOM 1107 N TYR A 71 24.151 -8.747 5.703 1.00 0.00 N ATOM 1108 CA TYR A 71 25.083 -9.719 5.155 1.00 0.00 C ATOM 1109 C TYR A 71 26.434 -9.591 5.843 1.00 0.00 C ATOM 1110 O TYR A 71 26.907 -8.484 6.104 1.00 0.00 O ATOM 1111 CB TYR A 71 25.238 -9.521 3.645 1.00 0.00 C ATOM 1112 CG TYR A 71 26.193 -10.498 2.992 1.00 0.00 C ATOM 1113 CD1 TYR A 71 25.944 -11.863 3.010 1.00 0.00 C ATOM 1114 CD2 TYR A 71 27.341 -10.050 2.353 1.00 0.00 C ATOM 1115 CE1 TYR A 71 26.810 -12.756 2.407 1.00 0.00 C ATOM 1116 CE2 TYR A 71 28.213 -10.935 1.750 1.00 0.00 C ATOM 1117 CZ TYR A 71 27.944 -12.286 1.780 1.00 0.00 C ATOM 1118 OH TYR A 71 28.813 -13.171 1.181 1.00 0.00 O ATOM 0 H TYR A 71 24.241 -7.811 5.308 1.00 0.00 H new ATOM 0 HA TYR A 71 24.688 -10.719 5.333 1.00 0.00 H new ATOM 0 HB2 TYR A 71 24.260 -9.615 3.174 1.00 0.00 H new ATOM 0 HB3 TYR A 71 25.587 -8.506 3.456 1.00 0.00 H new ATOM 0 HD1 TYR A 71 25.058 -12.234 3.504 1.00 0.00 H new ATOM 0 HD2 TYR A 71 27.556 -8.992 2.327 1.00 0.00 H new ATOM 0 HE1 TYR A 71 26.599 -13.815 2.427 1.00 0.00 H new ATOM 0 HE2 TYR A 71 29.102 -10.570 1.257 1.00 0.00 H new ATOM 0 HH TYR A 71 29.561 -12.677 0.784 1.00 0.00 H new ATOM 1128 N HIS A 72 27.051 -10.722 6.136 1.00 0.00 N ATOM 1129 CA HIS A 72 28.327 -10.731 6.825 1.00 0.00 C ATOM 1130 C HIS A 72 29.467 -10.640 5.824 1.00 0.00 C ATOM 1131 O HIS A 72 30.021 -11.654 5.397 1.00 0.00 O ATOM 1132 CB HIS A 72 28.472 -11.995 7.667 1.00 0.00 C ATOM 1133 CG HIS A 72 29.515 -11.884 8.739 1.00 0.00 C ATOM 1134 ND1 HIS A 72 30.803 -12.351 8.593 1.00 0.00 N ATOM 1135 CD2 HIS A 72 29.447 -11.359 9.984 1.00 0.00 C ATOM 1136 CE1 HIS A 72 31.481 -12.117 9.700 1.00 0.00 C ATOM 1137 NE2 HIS A 72 30.681 -11.517 10.559 1.00 0.00 N ATOM 0 H HIS A 72 26.687 -11.647 5.907 1.00 0.00 H new ATOM 0 HA HIS A 72 28.366 -9.865 7.486 1.00 0.00 H new ATOM 0 HB2 HIS A 72 27.512 -12.227 8.128 1.00 0.00 H new ATOM 0 HB3 HIS A 72 28.722 -12.831 7.013 1.00 0.00 H new ATOM 0 HD2 HIS A 72 28.582 -10.901 10.440 1.00 0.00 H new ATOM 0 HE1 HIS A 72 32.516 -12.373 9.873 1.00 0.00 H new ATOM 0 HE2 HIS A 72 30.939 -11.219 11.500 1.00 0.00 H new ATOM 1146 N THR A 73 29.790 -9.423 5.433 1.00 0.00 N ATOM 1147 CA THR A 73 30.899 -9.179 4.535 1.00 0.00 C ATOM 1148 C THR A 73 32.049 -8.531 5.305 1.00 0.00 C ATOM 1149 O THR A 73 33.161 -9.102 5.312 1.00 0.00 O ATOM 1150 CB THR A 73 30.466 -8.307 3.325 1.00 0.00 C ATOM 1151 OG1 THR A 73 31.578 -8.069 2.453 1.00 0.00 O ATOM 1152 CG2 THR A 73 29.867 -6.979 3.770 1.00 0.00 C ATOM 1153 OXT THR A 73 31.820 -7.490 5.960 1.00 0.00 O ATOM 0 H THR A 73 29.294 -8.581 5.727 1.00 0.00 H new ATOM 0 HA THR A 73 31.240 -10.133 4.132 1.00 0.00 H new ATOM 0 HB THR A 73 29.697 -8.861 2.787 1.00 0.00 H new ATOM 0 HG1 THR A 73 31.288 -7.520 1.695 1.00 0.00 H new ATOM 0 HG21 THR A 73 29.577 -6.399 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 73 28.989 -7.165 4.389 1.00 0.00 H new ATOM 0 HG23 THR A 73 30.606 -6.422 4.346 1.00 0.00 H new TER 1161 THR A 73 HETATM 1162 ZN ZN A 101 11.133 1.235 2.521 1.00 0.00 ZN