USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 406 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 CYS SG : rot -134:sc= 0.297 USER MOD Set 1.2: A 9 CYS SG : rot 153:sc= 0.669 USER MOD Set 1.3: A 24 HIS : no HE2:sc= 0.322 K(o=1.3,f=-0.39) USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.00852 X(o=1.3,f=0.88) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0908 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0954 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.654 USER MOD Single : A 15 HIS : no HD1:sc= -2.41! X(o=-2.4!,f=-1.9) USER MOD Single : A 17 SER OG : rot 180:sc= 0.298 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0395) USER MOD Single : A 23 THR OG1 : rot 62:sc= 0.777 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.216) USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.27) USER MOD Single : A 33 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.66) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 52:sc= 0.135 USER MOD Single : A 39 GLN : amide:sc= -0.0219 K(o=-0.022,f=-1.3!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -131:sc= -5.5! (180deg=-7.37!) USER MOD Single : A 45 GLN : amide:sc=-0.00458 X(o=-0.0046,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 91:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -4.255 9.988 -12.485 1.00 0.00 N ATOM 35 CA LYS A 3 -4.914 9.290 -11.339 1.00 0.00 C ATOM 36 C LYS A 3 -3.887 8.426 -10.589 1.00 0.00 C ATOM 37 O LYS A 3 -2.823 8.139 -11.106 1.00 0.00 O ATOM 38 CB LYS A 3 -5.992 8.411 -11.976 1.00 0.00 C ATOM 39 CG LYS A 3 -6.999 9.292 -12.720 1.00 0.00 C ATOM 40 CD LYS A 3 -8.374 8.619 -12.710 1.00 0.00 C ATOM 41 CE LYS A 3 -9.454 9.660 -13.015 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.557 8.891 -13.657 1.00 0.00 N ATOM 0 HA LYS A 3 -5.335 9.988 -10.615 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.536 7.701 -12.665 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.501 7.828 -11.208 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.059 10.272 -12.247 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.669 9.453 -13.746 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.405 7.820 -13.450 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.559 8.161 -11.738 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.794 10.154 -12.105 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.077 10.438 -13.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.337 9.536 -13.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.205 8.437 -14.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.900 8.162 -12.999 1.00 0.00 H new ATOM 56 N PHE A 4 -4.191 8.009 -9.376 1.00 0.00 N ATOM 57 CA PHE A 4 -3.222 7.166 -8.609 1.00 0.00 C ATOM 58 C PHE A 4 -3.815 5.767 -8.366 1.00 0.00 C ATOM 59 O PHE A 4 -5.010 5.569 -8.483 1.00 0.00 O ATOM 60 CB PHE A 4 -3.010 7.912 -7.288 1.00 0.00 C ATOM 61 CG PHE A 4 -2.031 7.154 -6.423 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.467 6.553 -5.239 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.689 7.048 -6.810 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.564 5.846 -4.438 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.216 6.342 -6.008 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.222 5.741 -4.822 1.00 0.00 C ATOM 0 H PHE A 4 -5.064 8.217 -8.891 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.283 7.018 -9.142 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.635 8.916 -7.483 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.960 8.023 -6.766 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.502 6.634 -4.942 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.353 7.510 -7.726 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.902 5.381 -3.524 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.251 6.261 -6.304 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.476 5.196 -4.203 1.00 0.00 H new ATOM 76 N TYR A 5 -2.991 4.792 -8.034 1.00 0.00 N ATOM 77 CA TYR A 5 -3.514 3.412 -7.795 1.00 0.00 C ATOM 78 C TYR A 5 -2.795 2.769 -6.594 1.00 0.00 C ATOM 79 O TYR A 5 -1.582 2.799 -6.509 1.00 0.00 O ATOM 80 CB TYR A 5 -3.198 2.651 -9.090 1.00 0.00 C ATOM 81 CG TYR A 5 -3.630 1.205 -8.969 1.00 0.00 C ATOM 82 CD1 TYR A 5 -4.927 0.891 -8.549 1.00 0.00 C ATOM 83 CD2 TYR A 5 -2.728 0.180 -9.279 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.325 -0.447 -8.440 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.124 -1.158 -9.170 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.423 -1.471 -8.751 1.00 0.00 C ATOM 87 OH TYR A 5 -4.815 -2.791 -8.644 1.00 0.00 O ATOM 0 H TYR A 5 -1.983 4.898 -7.920 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.579 3.402 -7.562 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.709 3.121 -9.930 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.129 2.702 -9.298 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.622 1.682 -8.309 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.726 0.422 -9.602 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.327 -0.689 -8.116 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.428 -1.949 -9.409 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.070 -3.375 -8.898 1.00 0.00 H new ATOM 97 N CYS A 6 -3.531 2.174 -5.673 1.00 0.00 N ATOM 98 CA CYS A 6 -2.874 1.525 -4.497 1.00 0.00 C ATOM 99 C CYS A 6 -3.084 0.004 -4.552 1.00 0.00 C ATOM 100 O CYS A 6 -4.054 -0.505 -4.024 1.00 0.00 O ATOM 101 CB CYS A 6 -3.562 2.109 -3.259 1.00 0.00 C ATOM 102 SG CYS A 6 -2.651 1.604 -1.777 1.00 0.00 S ATOM 0 H CYS A 6 -4.549 2.114 -5.690 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.800 1.708 -4.482 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.596 3.196 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.593 1.760 -3.203 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.488 1.191 -0.873 1.00 0.00 H new ATOM 107 N ASP A 7 -2.186 -0.734 -5.185 1.00 0.00 N ATOM 108 CA ASP A 7 -2.361 -2.237 -5.254 1.00 0.00 C ATOM 109 C ASP A 7 -2.597 -2.815 -3.843 1.00 0.00 C ATOM 110 O ASP A 7 -3.365 -3.744 -3.675 1.00 0.00 O ATOM 111 CB ASP A 7 -1.065 -2.809 -5.856 1.00 0.00 C ATOM 112 CG ASP A 7 0.134 -2.396 -4.998 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.608 -1.287 -5.174 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.556 -3.198 -4.181 1.00 0.00 O ATOM 0 H ASP A 7 -1.354 -0.370 -5.649 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.224 -2.501 -5.865 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.128 -3.896 -5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.936 -2.446 -6.876 1.00 0.00 H new ATOM 119 N TYR A 8 -1.960 -2.263 -2.827 1.00 0.00 N ATOM 120 CA TYR A 8 -2.185 -2.788 -1.431 1.00 0.00 C ATOM 121 C TYR A 8 -3.675 -2.663 -1.055 1.00 0.00 C ATOM 122 O TYR A 8 -4.194 -3.472 -0.309 1.00 0.00 O ATOM 123 CB TYR A 8 -1.332 -1.921 -0.486 1.00 0.00 C ATOM 124 CG TYR A 8 0.130 -2.073 -0.836 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.805 -1.042 -1.500 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.810 -3.248 -0.497 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.158 -1.186 -1.825 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.165 -3.392 -0.821 1.00 0.00 C ATOM 129 CZ TYR A 8 2.838 -2.361 -1.486 1.00 0.00 C ATOM 130 OH TYR A 8 4.173 -2.503 -1.806 1.00 0.00 O ATOM 0 H TYR A 8 -1.305 -1.485 -2.901 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.906 -3.839 -1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.629 -0.875 -0.569 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.501 -2.219 0.549 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.281 -0.135 -1.762 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.290 -4.044 0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.678 -0.390 -2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.690 -4.298 -0.558 1.00 0.00 H new ATOM 0 HH TYR A 8 4.604 -1.623 -1.807 1.00 0.00 H new ATOM 140 N CYS A 9 -4.371 -1.659 -1.562 1.00 0.00 N ATOM 141 CA CYS A 9 -5.826 -1.506 -1.220 1.00 0.00 C ATOM 142 C CYS A 9 -6.749 -2.081 -2.318 1.00 0.00 C ATOM 143 O CYS A 9 -7.957 -2.026 -2.185 1.00 0.00 O ATOM 144 CB CYS A 9 -6.055 0.005 -1.089 1.00 0.00 C ATOM 145 SG CYS A 9 -5.480 0.563 0.529 1.00 0.00 S ATOM 0 H CYS A 9 -3.995 -0.949 -2.190 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.063 -2.053 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.522 0.534 -1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.114 0.235 -1.210 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.138 1.815 0.460 1.00 0.00 H new ATOM 150 N ASP A 10 -6.217 -2.629 -3.405 1.00 0.00 N ATOM 151 CA ASP A 10 -7.103 -3.186 -4.483 1.00 0.00 C ATOM 152 C ASP A 10 -8.140 -2.138 -4.930 1.00 0.00 C ATOM 153 O ASP A 10 -9.283 -2.465 -5.188 1.00 0.00 O ATOM 154 CB ASP A 10 -7.800 -4.396 -3.853 1.00 0.00 C ATOM 155 CG ASP A 10 -8.185 -5.392 -4.948 1.00 0.00 C ATOM 156 OD1 ASP A 10 -8.857 -4.984 -5.882 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.804 -6.544 -4.835 1.00 0.00 O ATOM 0 H ASP A 10 -5.216 -2.710 -3.583 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.533 -3.462 -5.370 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.139 -4.873 -3.129 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.689 -4.075 -3.310 1.00 0.00 H new ATOM 162 N THR A 11 -7.749 -0.882 -5.022 1.00 0.00 N ATOM 163 CA THR A 11 -8.716 0.176 -5.450 1.00 0.00 C ATOM 164 C THR A 11 -8.003 1.217 -6.327 1.00 0.00 C ATOM 165 O THR A 11 -6.795 1.184 -6.469 1.00 0.00 O ATOM 166 CB THR A 11 -9.224 0.812 -4.151 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.151 1.842 -4.463 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.054 1.401 -3.359 1.00 0.00 C ATOM 0 H THR A 11 -6.806 -0.551 -4.819 1.00 0.00 H new ATOM 0 HA THR A 11 -9.536 -0.229 -6.042 1.00 0.00 H new ATOM 0 HB THR A 11 -9.712 0.047 -3.546 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.479 2.249 -3.634 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.427 1.850 -2.438 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.345 0.610 -3.115 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.556 2.163 -3.958 1.00 0.00 H new ATOM 176 N TYR A 12 -8.736 2.134 -6.921 1.00 0.00 N ATOM 177 CA TYR A 12 -8.086 3.161 -7.789 1.00 0.00 C ATOM 178 C TYR A 12 -8.427 4.579 -7.308 1.00 0.00 C ATOM 179 O TYR A 12 -9.552 4.855 -6.934 1.00 0.00 O ATOM 180 CB TYR A 12 -8.663 2.915 -9.180 1.00 0.00 C ATOM 181 CG TYR A 12 -7.770 3.546 -10.221 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.077 4.812 -10.735 1.00 0.00 C ATOM 183 CD2 TYR A 12 -6.636 2.864 -10.672 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.247 5.393 -11.702 1.00 0.00 C ATOM 185 CE2 TYR A 12 -5.806 3.444 -11.638 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.112 4.709 -12.153 1.00 0.00 C ATOM 187 OH TYR A 12 -5.295 5.282 -13.106 1.00 0.00 O ATOM 0 H TYR A 12 -9.750 2.212 -6.840 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.999 3.083 -7.771 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.751 1.844 -9.363 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.667 3.333 -9.247 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.952 5.340 -10.386 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.400 1.888 -10.274 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.483 6.369 -12.100 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.930 2.916 -11.986 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.552 4.676 -13.307 1.00 0.00 H new ATOM 197 N LEU A 13 -7.470 5.486 -7.326 1.00 0.00 N ATOM 198 CA LEU A 13 -7.758 6.887 -6.881 1.00 0.00 C ATOM 199 C LEU A 13 -7.964 7.781 -8.114 1.00 0.00 C ATOM 200 O LEU A 13 -7.602 7.405 -9.214 1.00 0.00 O ATOM 201 CB LEU A 13 -6.531 7.333 -6.075 1.00 0.00 C ATOM 202 CG LEU A 13 -6.611 6.754 -4.658 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.914 5.388 -4.616 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.924 7.710 -3.675 1.00 0.00 C ATOM 0 H LEU A 13 -6.511 5.315 -7.628 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.662 6.953 -6.276 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.618 6.996 -6.566 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.487 8.421 -6.033 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.657 6.633 -4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.973 4.980 -3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.405 4.708 -5.312 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.868 5.504 -4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.981 7.298 -2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.879 7.834 -3.958 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.424 8.678 -3.700 1.00 0.00 H new ATOM 216 N THR A 14 -8.552 8.951 -7.954 1.00 0.00 N ATOM 217 CA THR A 14 -8.780 9.836 -9.148 1.00 0.00 C ATOM 218 C THR A 14 -7.726 10.959 -9.240 1.00 0.00 C ATOM 219 O THR A 14 -7.391 11.393 -10.328 1.00 0.00 O ATOM 220 CB THR A 14 -10.202 10.413 -8.988 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.547 11.129 -10.165 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.285 11.359 -7.781 1.00 0.00 C ATOM 0 H THR A 14 -8.879 9.325 -7.063 1.00 0.00 H new ATOM 0 HA THR A 14 -8.684 9.269 -10.074 1.00 0.00 H new ATOM 0 HB THR A 14 -10.894 9.587 -8.826 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.450 11.497 -10.071 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.299 11.750 -7.694 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.027 10.814 -6.873 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.588 12.186 -7.918 1.00 0.00 H new ATOM 230 N HIS A 15 -7.201 11.440 -8.131 1.00 0.00 N ATOM 231 CA HIS A 15 -6.182 12.532 -8.205 1.00 0.00 C ATOM 232 C HIS A 15 -4.814 12.017 -7.734 1.00 0.00 C ATOM 233 O HIS A 15 -4.716 11.344 -6.725 1.00 0.00 O ATOM 234 CB HIS A 15 -6.692 13.630 -7.265 1.00 0.00 C ATOM 235 CG HIS A 15 -8.029 14.129 -7.745 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.281 14.407 -9.080 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.196 14.406 -7.077 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.556 14.829 -9.172 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.159 14.847 -7.979 1.00 0.00 N ATOM 0 H HIS A 15 -7.434 11.124 -7.190 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.052 12.899 -9.223 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.781 13.241 -6.251 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.978 14.452 -7.230 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.344 14.298 -6.013 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.033 15.118 -10.097 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.119 15.124 -7.774 1.00 0.00 H new ATOM 247 N ASP A 16 -3.753 12.328 -8.453 1.00 0.00 N ATOM 248 CA ASP A 16 -2.400 11.856 -8.033 1.00 0.00 C ATOM 249 C ASP A 16 -1.518 13.061 -7.672 1.00 0.00 C ATOM 250 O ASP A 16 -0.735 13.525 -8.480 1.00 0.00 O ATOM 251 CB ASP A 16 -1.838 11.120 -9.251 1.00 0.00 C ATOM 252 CG ASP A 16 -0.474 10.521 -8.902 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.322 9.320 -9.049 1.00 0.00 O ATOM 254 OD2 ASP A 16 0.396 11.274 -8.497 1.00 0.00 O ATOM 0 H ASP A 16 -3.772 12.886 -9.307 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.437 11.211 -7.155 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.524 10.332 -9.561 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.741 11.807 -10.091 1.00 0.00 H new ATOM 259 N SER A 17 -1.642 13.576 -6.466 1.00 0.00 N ATOM 260 CA SER A 17 -0.819 14.751 -6.059 1.00 0.00 C ATOM 261 C SER A 17 -0.069 14.441 -4.752 1.00 0.00 C ATOM 262 O SER A 17 -0.204 13.359 -4.216 1.00 0.00 O ATOM 263 CB SER A 17 -1.836 15.882 -5.862 1.00 0.00 C ATOM 264 OG SER A 17 -2.111 16.044 -4.476 1.00 0.00 O ATOM 0 H SER A 17 -2.280 13.228 -5.750 1.00 0.00 H new ATOM 0 HA SER A 17 -0.059 15.014 -6.795 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.445 16.812 -6.276 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.756 15.655 -6.401 1.00 0.00 H new ATOM 0 HG SER A 17 -2.760 16.768 -4.354 1.00 0.00 H new ATOM 270 N PRO A 18 0.700 15.396 -4.272 1.00 0.00 N ATOM 271 CA PRO A 18 1.460 15.180 -3.013 1.00 0.00 C ATOM 272 C PRO A 18 0.518 15.158 -1.793 1.00 0.00 C ATOM 273 O PRO A 18 0.802 14.496 -0.812 1.00 0.00 O ATOM 274 CB PRO A 18 2.414 16.370 -2.955 1.00 0.00 C ATOM 275 CG PRO A 18 1.761 17.435 -3.776 1.00 0.00 C ATOM 276 CD PRO A 18 0.937 16.740 -4.829 1.00 0.00 C ATOM 0 HA PRO A 18 1.982 14.223 -2.995 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.567 16.702 -1.928 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.394 16.109 -3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.132 18.071 -3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.510 18.080 -4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.000 17.266 -5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.467 16.689 -5.780 1.00 0.00 H new ATOM 284 N SER A 19 -0.600 15.861 -1.836 1.00 0.00 N ATOM 285 CA SER A 19 -1.534 15.841 -0.657 1.00 0.00 C ATOM 286 C SER A 19 -2.534 14.682 -0.797 1.00 0.00 C ATOM 287 O SER A 19 -2.761 13.945 0.143 1.00 0.00 O ATOM 288 CB SER A 19 -2.271 17.188 -0.665 1.00 0.00 C ATOM 289 OG SER A 19 -2.690 17.501 0.656 1.00 0.00 O ATOM 0 H SER A 19 -0.900 16.437 -2.623 1.00 0.00 H new ATOM 0 HA SER A 19 -0.993 15.696 0.278 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.616 17.972 -1.047 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.133 17.140 -1.331 1.00 0.00 H new ATOM 0 HG SER A 19 -3.159 18.361 0.655 1.00 0.00 H new ATOM 295 N VAL A 20 -3.131 14.507 -1.961 1.00 0.00 N ATOM 296 CA VAL A 20 -4.118 13.375 -2.134 1.00 0.00 C ATOM 297 C VAL A 20 -3.432 12.028 -1.835 1.00 0.00 C ATOM 298 O VAL A 20 -3.897 11.270 -1.005 1.00 0.00 O ATOM 299 CB VAL A 20 -4.597 13.429 -3.599 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.523 12.240 -3.903 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.356 14.740 -3.834 1.00 0.00 C ATOM 0 H VAL A 20 -2.983 15.087 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.960 13.472 -1.448 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.731 13.377 -4.258 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.853 12.292 -4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.983 11.307 -3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.391 12.277 -3.244 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.697 14.783 -4.869 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.216 14.787 -3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.695 15.584 -3.634 1.00 0.00 H new ATOM 311 N ARG A 21 -2.334 11.719 -2.501 1.00 0.00 N ATOM 312 CA ARG A 21 -1.642 10.403 -2.228 1.00 0.00 C ATOM 313 C ARG A 21 -1.313 10.287 -0.731 1.00 0.00 C ATOM 314 O ARG A 21 -1.650 9.303 -0.098 1.00 0.00 O ATOM 315 CB ARG A 21 -0.345 10.398 -3.055 1.00 0.00 C ATOM 316 CG ARG A 21 -0.687 10.335 -4.544 1.00 0.00 C ATOM 317 CD ARG A 21 0.588 10.072 -5.349 1.00 0.00 C ATOM 318 NE ARG A 21 1.435 11.277 -5.129 1.00 0.00 N ATOM 319 CZ ARG A 21 2.565 11.172 -4.483 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.708 11.749 -3.322 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.550 10.491 -5.001 1.00 0.00 N ATOM 0 H ARG A 21 -1.893 12.307 -3.208 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.279 9.561 -2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.237 11.295 -2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.272 9.544 -2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.415 9.545 -4.728 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.145 11.271 -4.863 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.091 9.167 -5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.366 9.933 -6.407 1.00 0.00 H new ATOM 0 HE ARG A 21 1.132 12.184 -5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.937 12.282 -2.919 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.590 11.667 -2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.437 10.041 -5.910 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.433 10.408 -4.497 1.00 0.00 H new ATOM 335 N LYS A 22 -0.680 11.291 -0.151 1.00 0.00 N ATOM 336 CA LYS A 22 -0.370 11.215 1.321 1.00 0.00 C ATOM 337 C LYS A 22 -1.690 11.129 2.103 1.00 0.00 C ATOM 338 O LYS A 22 -1.800 10.377 3.052 1.00 0.00 O ATOM 339 CB LYS A 22 0.392 12.499 1.688 1.00 0.00 C ATOM 340 CG LYS A 22 1.779 12.470 1.043 1.00 0.00 C ATOM 341 CD LYS A 22 2.471 13.819 1.257 1.00 0.00 C ATOM 342 CE LYS A 22 3.421 14.096 0.090 1.00 0.00 C ATOM 343 NZ LYS A 22 4.599 13.218 0.336 1.00 0.00 N ATOM 0 H LYS A 22 -0.371 12.141 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 22 0.231 10.339 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.162 13.374 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.484 12.583 2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.377 11.669 1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.692 12.259 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.728 14.613 1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.024 13.811 2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.950 13.866 -0.866 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.711 15.146 0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.456 13.801 0.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.458 12.688 1.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.706 12.551 -0.455 1.00 0.00 H new ATOM 357 N THR A 23 -2.711 11.872 1.695 1.00 0.00 N ATOM 358 CA THR A 23 -4.037 11.783 2.417 1.00 0.00 C ATOM 359 C THR A 23 -4.482 10.309 2.438 1.00 0.00 C ATOM 360 O THR A 23 -4.922 9.804 3.453 1.00 0.00 O ATOM 361 CB THR A 23 -5.035 12.645 1.619 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.607 13.998 1.639 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.430 12.549 2.241 1.00 0.00 C ATOM 0 H THR A 23 -2.684 12.522 0.910 1.00 0.00 H new ATOM 0 HA THR A 23 -3.974 12.138 3.446 1.00 0.00 H new ATOM 0 HB THR A 23 -5.076 12.282 0.592 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.730 14.070 1.208 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.126 13.162 1.669 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.764 11.511 2.227 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.395 12.905 3.271 1.00 0.00 H new ATOM 371 N HIS A 24 -4.333 9.608 1.327 1.00 0.00 N ATOM 372 CA HIS A 24 -4.713 8.154 1.310 1.00 0.00 C ATOM 373 C HIS A 24 -3.827 7.395 2.317 1.00 0.00 C ATOM 374 O HIS A 24 -4.289 6.511 3.011 1.00 0.00 O ATOM 375 CB HIS A 24 -4.444 7.643 -0.123 1.00 0.00 C ATOM 376 CG HIS A 24 -4.740 6.167 -0.195 1.00 0.00 C ATOM 377 ND1 HIS A 24 -6.010 5.672 -0.446 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.941 5.070 -0.003 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.935 4.328 -0.393 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.693 3.910 -0.122 1.00 0.00 N ATOM 0 H HIS A 24 -3.971 9.976 0.447 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.757 8.004 1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.066 8.184 -0.836 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.406 7.830 -0.398 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.847 6.223 -0.636 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.883 5.104 0.209 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.775 3.668 -0.550 1.00 0.00 H new ATOM 388 N CYS A 25 -2.553 7.736 2.398 1.00 0.00 N ATOM 389 CA CYS A 25 -1.646 7.029 3.360 1.00 0.00 C ATOM 390 C CYS A 25 -1.554 7.809 4.683 1.00 0.00 C ATOM 391 O CYS A 25 -0.472 8.116 5.149 1.00 0.00 O ATOM 392 CB CYS A 25 -0.281 6.989 2.668 1.00 0.00 C ATOM 393 SG CYS A 25 0.722 5.660 3.380 1.00 0.00 S ATOM 0 H CYS A 25 -2.110 8.468 1.842 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.009 6.031 3.605 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.409 6.828 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.227 7.946 2.788 1.00 0.00 H new ATOM 0 HG CYS A 25 1.880 5.626 2.790 1.00 0.00 H new ATOM 399 N SER A 26 -2.675 8.128 5.298 1.00 0.00 N ATOM 400 CA SER A 26 -2.632 8.877 6.587 1.00 0.00 C ATOM 401 C SER A 26 -3.242 8.025 7.710 1.00 0.00 C ATOM 402 O SER A 26 -3.954 8.532 8.557 1.00 0.00 O ATOM 403 CB SER A 26 -3.472 10.131 6.346 1.00 0.00 C ATOM 404 OG SER A 26 -2.828 11.250 6.940 1.00 0.00 O ATOM 0 H SER A 26 -3.610 7.900 4.959 1.00 0.00 H new ATOM 0 HA SER A 26 -1.615 9.124 6.890 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.600 10.296 5.276 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.468 10.003 6.770 1.00 0.00 H new ATOM 0 HG SER A 26 -3.364 12.056 6.786 1.00 0.00 H new ATOM 410 N GLY A 27 -2.974 6.733 7.726 1.00 0.00 N ATOM 411 CA GLY A 27 -3.549 5.865 8.793 1.00 0.00 C ATOM 412 C GLY A 27 -2.467 4.925 9.341 1.00 0.00 C ATOM 413 O GLY A 27 -1.527 4.589 8.644 1.00 0.00 O ATOM 0 H GLY A 27 -2.384 6.253 7.046 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.950 6.481 9.598 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.379 5.284 8.393 1.00 0.00 H new ATOM 417 N ARG A 28 -2.601 4.477 10.573 1.00 0.00 N ATOM 418 CA ARG A 28 -1.575 3.532 11.138 1.00 0.00 C ATOM 419 C ARG A 28 -1.876 2.073 10.725 1.00 0.00 C ATOM 420 O ARG A 28 -1.050 1.200 10.925 1.00 0.00 O ATOM 421 CB ARG A 28 -1.647 3.680 12.666 1.00 0.00 C ATOM 422 CG ARG A 28 -0.526 2.861 13.312 1.00 0.00 C ATOM 423 CD ARG A 28 -0.003 3.596 14.549 1.00 0.00 C ATOM 424 NE ARG A 28 -1.030 3.358 15.600 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.761 2.580 16.612 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.188 3.069 17.677 1.00 0.00 N ATOM 427 NH2 ARG A 28 -1.063 1.311 16.558 1.00 0.00 N ATOM 0 H ARG A 28 -3.365 4.720 11.204 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.581 3.768 10.759 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.552 4.729 12.945 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.617 3.340 13.030 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.897 1.875 13.592 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.283 2.707 12.598 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.971 3.212 14.854 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.121 4.661 14.352 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.945 3.804 15.529 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.050 4.060 17.719 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.022 2.460 18.468 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.509 0.928 15.725 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.853 0.703 17.349 1.00 0.00 H new ATOM 441 N LYS A 29 -3.034 1.789 10.146 1.00 0.00 N ATOM 442 CA LYS A 29 -3.333 0.375 9.729 1.00 0.00 C ATOM 443 C LYS A 29 -2.873 0.114 8.281 1.00 0.00 C ATOM 444 O LYS A 29 -2.626 -1.020 7.917 1.00 0.00 O ATOM 445 CB LYS A 29 -4.856 0.208 9.842 1.00 0.00 C ATOM 446 CG LYS A 29 -5.181 -1.201 10.339 1.00 0.00 C ATOM 447 CD LYS A 29 -6.552 -1.201 11.018 1.00 0.00 C ATOM 448 CE LYS A 29 -6.555 -2.217 12.162 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.469 -3.546 11.496 1.00 0.00 N ATOM 0 H LYS A 29 -3.770 2.467 9.949 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.802 -0.336 10.361 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.264 0.950 10.529 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.324 0.380 8.873 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.177 -1.902 9.504 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.416 -1.536 11.040 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.780 -0.206 11.400 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.328 -1.450 10.294 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.712 -2.057 12.834 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.461 -2.134 12.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.752 -4.289 12.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.104 -3.563 10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.492 -3.715 11.183 1.00 0.00 H new ATOM 463 N HIS A 30 -2.761 1.138 7.440 1.00 0.00 N ATOM 464 CA HIS A 30 -2.316 0.901 6.009 1.00 0.00 C ATOM 465 C HIS A 30 -1.056 0.015 5.966 1.00 0.00 C ATOM 466 O HIS A 30 -0.934 -0.844 5.113 1.00 0.00 O ATOM 467 CB HIS A 30 -2.002 2.282 5.411 1.00 0.00 C ATOM 468 CG HIS A 30 -2.061 2.208 3.910 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.923 2.093 3.127 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.115 2.231 3.034 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.318 2.052 1.841 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.647 2.132 1.727 1.00 0.00 N ATOM 0 H HIS A 30 -2.955 2.111 7.679 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.096 0.388 5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.717 3.019 5.777 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.013 2.611 5.730 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.154 2.314 3.316 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.643 1.965 1.003 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.198 2.123 0.869 1.00 0.00 H new ATOM 480 N LYS A 31 -0.128 0.202 6.885 1.00 0.00 N ATOM 481 CA LYS A 31 1.104 -0.665 6.875 1.00 0.00 C ATOM 482 C LYS A 31 0.694 -2.111 7.178 1.00 0.00 C ATOM 483 O LYS A 31 0.989 -3.013 6.415 1.00 0.00 O ATOM 484 CB LYS A 31 2.041 -0.132 7.970 1.00 0.00 C ATOM 485 CG LYS A 31 3.473 -0.587 7.684 1.00 0.00 C ATOM 486 CD LYS A 31 4.325 -0.419 8.943 1.00 0.00 C ATOM 487 CE LYS A 31 5.375 -1.531 9.003 1.00 0.00 C ATOM 488 NZ LYS A 31 6.292 -1.256 7.862 1.00 0.00 N ATOM 0 H LYS A 31 -0.168 0.902 7.626 1.00 0.00 H new ATOM 0 HA LYS A 31 1.606 -0.643 5.908 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.994 0.956 8.005 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.721 -0.496 8.946 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.478 -1.630 7.366 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.895 -0.002 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.813 0.556 8.937 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.692 -0.454 9.830 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.911 -1.517 9.952 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.914 -2.515 8.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.180 -1.780 7.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.842 -1.559 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.495 -0.237 7.817 1.00 0.00 H new ATOM 502 N GLU A 32 -0.011 -2.343 8.271 1.00 0.00 N ATOM 503 CA GLU A 32 -0.457 -3.748 8.582 1.00 0.00 C ATOM 504 C GLU A 32 -1.372 -4.245 7.449 1.00 0.00 C ATOM 505 O GLU A 32 -1.293 -5.388 7.041 1.00 0.00 O ATOM 506 CB GLU A 32 -1.231 -3.690 9.908 1.00 0.00 C ATOM 507 CG GLU A 32 -1.204 -5.066 10.576 1.00 0.00 C ATOM 508 CD GLU A 32 -1.154 -4.898 12.095 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.082 -4.323 12.639 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.187 -5.346 12.690 1.00 0.00 O ATOM 0 H GLU A 32 -0.292 -1.634 8.949 1.00 0.00 H new ATOM 0 HA GLU A 32 0.389 -4.430 8.666 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.787 -2.945 10.568 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.261 -3.382 9.727 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.088 -5.637 10.292 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.337 -5.631 10.234 1.00 0.00 H new ATOM 517 N ASN A 33 -2.233 -3.388 6.925 1.00 0.00 N ATOM 518 CA ASN A 33 -3.137 -3.826 5.800 1.00 0.00 C ATOM 519 C ASN A 33 -2.300 -4.360 4.624 1.00 0.00 C ATOM 520 O ASN A 33 -2.687 -5.311 3.970 1.00 0.00 O ATOM 521 CB ASN A 33 -3.928 -2.581 5.362 1.00 0.00 C ATOM 522 CG ASN A 33 -5.113 -2.366 6.311 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.815 -3.303 6.640 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.373 -1.167 6.774 1.00 0.00 N ATOM 0 H ASN A 33 -2.347 -2.419 7.223 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.805 -4.625 6.122 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.280 -1.705 5.369 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.285 -2.705 4.340 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.160 -1.024 7.406 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.788 -0.377 6.502 1.00 0.00 H new ATOM 531 N VAL A 34 -1.153 -3.763 4.346 1.00 0.00 N ATOM 532 CA VAL A 34 -0.308 -4.266 3.201 1.00 0.00 C ATOM 533 C VAL A 34 0.058 -5.745 3.435 1.00 0.00 C ATOM 534 O VAL A 34 -0.019 -6.550 2.525 1.00 0.00 O ATOM 535 CB VAL A 34 0.948 -3.369 3.163 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.989 -3.926 2.182 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.528 -1.971 2.709 1.00 0.00 C ATOM 0 H VAL A 34 -0.772 -2.964 4.852 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.836 -4.217 2.249 1.00 0.00 H new ATOM 0 HB VAL A 34 1.395 -3.337 4.157 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.864 -3.277 2.173 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.284 -4.928 2.494 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.559 -3.969 1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.403 -1.321 2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.081 -2.030 1.716 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.200 -1.564 3.411 1.00 0.00 H new ATOM 547 N LYS A 35 0.437 -6.115 4.644 1.00 0.00 N ATOM 548 CA LYS A 35 0.779 -7.562 4.897 1.00 0.00 C ATOM 549 C LYS A 35 -0.466 -8.419 4.649 1.00 0.00 C ATOM 550 O LYS A 35 -0.392 -9.456 4.016 1.00 0.00 O ATOM 551 CB LYS A 35 1.222 -7.670 6.366 1.00 0.00 C ATOM 552 CG LYS A 35 2.116 -8.899 6.540 1.00 0.00 C ATOM 553 CD LYS A 35 2.500 -9.046 8.014 1.00 0.00 C ATOM 554 CE LYS A 35 3.764 -8.231 8.296 1.00 0.00 C ATOM 555 NZ LYS A 35 3.986 -8.363 9.763 1.00 0.00 N ATOM 0 H LYS A 35 0.523 -5.495 5.449 1.00 0.00 H new ATOM 0 HA LYS A 35 1.573 -7.910 4.236 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.761 -6.770 6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.350 -7.747 7.015 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.594 -9.793 6.198 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.012 -8.800 5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.684 -8.702 8.649 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.670 -10.096 8.253 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.615 -8.613 7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.634 -7.188 8.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.837 -7.830 10.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.163 -7.985 10.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.113 -9.366 10.006 1.00 0.00 H new ATOM 569 N ASP A 36 -1.618 -7.982 5.117 1.00 0.00 N ATOM 570 CA ASP A 36 -2.867 -8.781 4.866 1.00 0.00 C ATOM 571 C ASP A 36 -3.124 -8.910 3.351 1.00 0.00 C ATOM 572 O ASP A 36 -3.780 -9.840 2.919 1.00 0.00 O ATOM 573 CB ASP A 36 -4.024 -8.018 5.534 1.00 0.00 C ATOM 574 CG ASP A 36 -5.313 -8.830 5.402 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.303 -9.989 5.784 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.291 -8.279 4.921 1.00 0.00 O ATOM 0 H ASP A 36 -1.746 -7.123 5.652 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.773 -9.788 5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.798 -7.842 6.586 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.147 -7.041 5.067 1.00 0.00 H new ATOM 581 N TYR A 37 -2.621 -7.995 2.531 1.00 0.00 N ATOM 582 CA TYR A 37 -2.869 -8.114 1.051 1.00 0.00 C ATOM 583 C TYR A 37 -1.980 -9.211 0.444 1.00 0.00 C ATOM 584 O TYR A 37 -2.469 -10.093 -0.237 1.00 0.00 O ATOM 585 CB TYR A 37 -2.527 -6.750 0.433 1.00 0.00 C ATOM 586 CG TYR A 37 -2.984 -6.720 -1.006 1.00 0.00 C ATOM 587 CD1 TYR A 37 -4.351 -6.682 -1.305 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.041 -6.732 -2.040 1.00 0.00 C ATOM 589 CE1 TYR A 37 -4.775 -6.655 -2.639 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.465 -6.705 -3.374 1.00 0.00 C ATOM 591 CZ TYR A 37 -3.833 -6.667 -3.674 1.00 0.00 C ATOM 592 OH TYR A 37 -4.250 -6.641 -4.989 1.00 0.00 O ATOM 0 H TYR A 37 -2.063 -7.191 2.820 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.906 -8.386 0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.011 -5.952 0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.453 -6.573 0.488 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.078 -6.674 -0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -0.986 -6.762 -1.809 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -5.830 -6.625 -2.870 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.737 -6.713 -4.172 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.469 -6.653 -5.580 1.00 0.00 H new ATOM 602 N TYR A 38 -0.680 -9.176 0.682 1.00 0.00 N ATOM 603 CA TYR A 38 0.206 -10.241 0.101 1.00 0.00 C ATOM 604 C TYR A 38 0.529 -11.343 1.138 1.00 0.00 C ATOM 605 O TYR A 38 1.564 -11.976 1.061 1.00 0.00 O ATOM 606 CB TYR A 38 1.480 -9.522 -0.406 1.00 0.00 C ATOM 607 CG TYR A 38 2.380 -9.081 0.735 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.375 -9.942 1.219 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.233 -7.806 1.295 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.213 -9.529 2.260 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.070 -7.396 2.336 1.00 0.00 C ATOM 612 CZ TYR A 38 4.060 -8.258 2.820 1.00 0.00 C ATOM 613 OH TYR A 38 4.888 -7.850 3.847 1.00 0.00 O ATOM 0 H TYR A 38 -0.205 -8.469 1.243 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.291 -10.759 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.034 -10.189 -1.067 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.194 -8.653 -0.998 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.495 -10.925 0.788 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.471 -7.138 0.921 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.979 -10.193 2.631 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.953 -6.413 2.767 1.00 0.00 H new ATOM 0 HH TYR A 38 5.823 -7.991 3.589 1.00 0.00 H new ATOM 623 N GLN A 39 -0.350 -11.600 2.094 1.00 0.00 N ATOM 624 CA GLN A 39 -0.053 -12.683 3.101 1.00 0.00 C ATOM 625 C GLN A 39 0.020 -14.043 2.391 1.00 0.00 C ATOM 626 O GLN A 39 0.883 -14.851 2.681 1.00 0.00 O ATOM 627 CB GLN A 39 -1.205 -12.677 4.119 1.00 0.00 C ATOM 628 CG GLN A 39 -0.915 -13.692 5.227 1.00 0.00 C ATOM 629 CD GLN A 39 -2.164 -13.873 6.096 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.273 -13.813 5.600 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.040 -14.095 7.382 1.00 0.00 N ATOM 0 H GLN A 39 -1.240 -11.118 2.218 1.00 0.00 H new ATOM 0 HA GLN A 39 0.902 -12.509 3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.322 -11.681 4.546 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.144 -12.923 3.623 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.621 -14.647 4.792 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.080 -13.350 5.839 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.113 -14.146 7.804 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.871 -14.216 7.961 1.00 0.00 H new ATOM 640 N LYS A 40 -0.872 -14.299 1.459 1.00 0.00 N ATOM 641 CA LYS A 40 -0.844 -15.604 0.727 1.00 0.00 C ATOM 642 C LYS A 40 -0.590 -15.392 -0.780 1.00 0.00 C ATOM 643 O LYS A 40 -0.987 -16.206 -1.591 1.00 0.00 O ATOM 644 CB LYS A 40 -2.233 -16.189 0.934 1.00 0.00 C ATOM 645 CG LYS A 40 -2.258 -17.019 2.219 1.00 0.00 C ATOM 646 CD LYS A 40 -1.765 -18.436 1.920 1.00 0.00 C ATOM 647 CE LYS A 40 -2.862 -19.219 1.195 1.00 0.00 C ATOM 648 NZ LYS A 40 -2.145 -20.020 0.165 1.00 0.00 N ATOM 0 H LYS A 40 -1.615 -13.660 1.176 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.048 -16.253 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.970 -15.388 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.506 -16.812 0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.627 -16.555 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.270 -17.052 2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.866 -18.397 1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.496 -18.941 2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.410 -19.862 1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.590 -18.548 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.831 -20.585 -0.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.638 -19.381 -0.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.464 -20.654 0.630 1.00 0.00 H new ATOM 662 N TRP A 41 0.058 -14.310 -1.166 1.00 0.00 N ATOM 663 CA TRP A 41 0.315 -14.072 -2.635 1.00 0.00 C ATOM 664 C TRP A 41 1.084 -15.259 -3.243 1.00 0.00 C ATOM 665 O TRP A 41 0.813 -15.666 -4.358 1.00 0.00 O ATOM 666 CB TRP A 41 1.155 -12.782 -2.730 1.00 0.00 C ATOM 667 CG TRP A 41 1.448 -12.446 -4.162 1.00 0.00 C ATOM 668 CD1 TRP A 41 0.598 -12.623 -5.204 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.664 -11.871 -4.723 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.219 -12.196 -6.365 1.00 0.00 N ATOM 671 CE2 TRP A 41 2.492 -11.723 -6.119 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.887 -11.468 -4.157 1.00 0.00 C ATOM 673 CZ2 TRP A 41 3.501 -11.195 -6.927 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.902 -10.936 -4.967 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.710 -10.799 -6.348 1.00 0.00 C ATOM 0 H TRP A 41 0.416 -13.590 -0.539 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.620 -13.973 -3.187 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.619 -11.957 -2.260 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.089 -12.909 -2.182 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.400 -13.030 -5.139 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.789 -12.227 -7.289 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.046 -11.569 -3.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.348 -11.093 -7.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.838 -10.630 -4.523 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.495 -10.388 -6.965 1.00 0.00 H new ATOM 686 N MET A 42 2.036 -15.821 -2.524 1.00 0.00 N ATOM 687 CA MET A 42 2.804 -16.978 -3.082 1.00 0.00 C ATOM 688 C MET A 42 3.211 -17.956 -1.962 1.00 0.00 C ATOM 689 O MET A 42 4.258 -18.572 -2.033 1.00 0.00 O ATOM 690 CB MET A 42 4.046 -16.354 -3.729 1.00 0.00 C ATOM 691 CG MET A 42 4.262 -16.954 -5.120 1.00 0.00 C ATOM 692 SD MET A 42 5.085 -15.741 -6.183 1.00 0.00 S ATOM 693 CE MET A 42 3.767 -14.501 -6.180 1.00 0.00 C ATOM 0 H MET A 42 2.308 -15.529 -1.585 1.00 0.00 H new ATOM 0 HA MET A 42 2.213 -17.553 -3.795 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.924 -15.273 -3.804 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.922 -16.534 -3.105 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.866 -17.858 -5.047 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.305 -17.244 -5.555 1.00 0.00 H new ATOM 0 HE1 MET A 42 3.558 -14.189 -7.203 1.00 0.00 H new ATOM 0 HE2 MET A 42 2.866 -14.929 -5.740 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.082 -13.637 -5.595 1.00 0.00 H new ATOM 703 N GLU A 43 2.396 -18.115 -0.931 1.00 0.00 N ATOM 704 CA GLU A 43 2.746 -19.061 0.180 1.00 0.00 C ATOM 705 C GLU A 43 4.180 -18.817 0.691 1.00 0.00 C ATOM 706 O GLU A 43 4.889 -19.751 1.017 1.00 0.00 O ATOM 707 CB GLU A 43 2.630 -20.457 -0.436 1.00 0.00 C ATOM 708 CG GLU A 43 1.165 -20.899 -0.426 1.00 0.00 C ATOM 709 CD GLU A 43 0.999 -22.134 -1.314 1.00 0.00 C ATOM 710 OE1 GLU A 43 0.588 -21.969 -2.451 1.00 0.00 O ATOM 711 OE2 GLU A 43 1.284 -23.222 -0.842 1.00 0.00 O ATOM 0 H GLU A 43 1.507 -17.629 -0.817 1.00 0.00 H new ATOM 0 HA GLU A 43 2.088 -18.930 1.039 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.011 -20.448 -1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.239 -21.166 0.126 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.849 -21.125 0.592 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.528 -20.091 -0.785 1.00 0.00 H new ATOM 718 N GLU A 44 4.615 -17.574 0.759 1.00 0.00 N ATOM 719 CA GLU A 44 6.000 -17.292 1.243 1.00 0.00 C ATOM 720 C GLU A 44 6.032 -15.979 2.040 1.00 0.00 C ATOM 721 O GLU A 44 5.000 -15.402 2.328 1.00 0.00 O ATOM 722 CB GLU A 44 6.844 -17.168 -0.028 1.00 0.00 C ATOM 723 CG GLU A 44 7.627 -18.465 -0.257 1.00 0.00 C ATOM 724 CD GLU A 44 8.249 -18.445 -1.655 1.00 0.00 C ATOM 725 OE1 GLU A 44 9.311 -17.862 -1.801 1.00 0.00 O ATOM 726 OE2 GLU A 44 7.654 -19.014 -2.555 1.00 0.00 O ATOM 0 H GLU A 44 4.070 -16.752 0.501 1.00 0.00 H new ATOM 0 HA GLU A 44 6.371 -18.073 1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.201 -16.964 -0.884 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.532 -16.327 0.061 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.406 -18.570 0.498 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.965 -19.325 -0.154 1.00 0.00 H new ATOM 733 N GLN A 45 7.207 -15.496 2.396 1.00 0.00 N ATOM 734 CA GLN A 45 7.289 -14.218 3.168 1.00 0.00 C ATOM 735 C GLN A 45 7.899 -13.112 2.293 1.00 0.00 C ATOM 736 O GLN A 45 8.950 -13.294 1.708 1.00 0.00 O ATOM 737 CB GLN A 45 8.198 -14.522 4.362 1.00 0.00 C ATOM 738 CG GLN A 45 7.369 -15.131 5.494 1.00 0.00 C ATOM 739 CD GLN A 45 7.989 -14.749 6.844 1.00 0.00 C ATOM 740 OE1 GLN A 45 8.563 -15.584 7.515 1.00 0.00 O ATOM 741 NE2 GLN A 45 7.902 -13.516 7.279 1.00 0.00 N ATOM 0 H GLN A 45 8.104 -15.933 2.184 1.00 0.00 H new ATOM 0 HA GLN A 45 6.308 -13.868 3.489 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.988 -15.211 4.064 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.684 -13.608 4.704 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.341 -14.773 5.440 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.335 -16.216 5.391 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.421 -12.811 6.720 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.315 -13.261 8.176 1.00 0.00 H new ATOM 750 N ALA A 46 7.251 -11.969 2.196 1.00 0.00 N ATOM 751 CA ALA A 46 7.803 -10.866 1.354 1.00 0.00 C ATOM 752 C ALA A 46 7.821 -9.549 2.145 1.00 0.00 C ATOM 753 O ALA A 46 7.000 -8.678 1.922 1.00 0.00 O ATOM 754 CB ALA A 46 6.850 -10.766 0.161 1.00 0.00 C ATOM 0 H ALA A 46 6.369 -11.759 2.663 1.00 0.00 H new ATOM 0 HA ALA A 46 8.829 -11.059 1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.187 -9.975 -0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.838 -11.715 -0.376 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.845 -10.537 0.516 1.00 0.00 H new ATOM 760 N GLN A 47 8.756 -9.388 3.061 1.00 0.00 N ATOM 761 CA GLN A 47 8.817 -8.114 3.845 1.00 0.00 C ATOM 762 C GLN A 47 10.041 -7.282 3.419 1.00 0.00 C ATOM 763 O GLN A 47 10.651 -6.614 4.233 1.00 0.00 O ATOM 764 CB GLN A 47 8.930 -8.540 5.318 1.00 0.00 C ATOM 765 CG GLN A 47 7.803 -7.889 6.138 1.00 0.00 C ATOM 766 CD GLN A 47 8.381 -7.272 7.419 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.489 -6.067 7.525 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.758 -8.047 8.406 1.00 0.00 N ATOM 0 H GLN A 47 9.470 -10.078 3.294 1.00 0.00 H new ATOM 0 HA GLN A 47 7.939 -7.490 3.678 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.869 -9.625 5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.900 -8.245 5.718 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.307 -7.121 5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.048 -8.634 6.391 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.669 -9.060 8.322 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.140 -7.638 9.259 1.00 0.00 H new ATOM 777 N SER A 48 10.399 -7.305 2.149 1.00 0.00 N ATOM 778 CA SER A 48 11.571 -6.501 1.683 1.00 0.00 C ATOM 779 C SER A 48 11.077 -5.357 0.786 1.00 0.00 C ATOM 780 O SER A 48 11.344 -4.199 1.050 1.00 0.00 O ATOM 781 CB SER A 48 12.443 -7.474 0.887 1.00 0.00 C ATOM 782 OG SER A 48 13.569 -6.778 0.369 1.00 0.00 O ATOM 0 H SER A 48 9.929 -7.845 1.423 1.00 0.00 H new ATOM 0 HA SER A 48 12.128 -6.056 2.507 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.770 -8.294 1.526 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.867 -7.915 0.073 1.00 0.00 H new ATOM 0 HG SER A 48 14.131 -7.398 -0.140 1.00 0.00 H new ATOM 788 N LEU A 49 10.340 -5.667 -0.264 1.00 0.00 N ATOM 789 CA LEU A 49 9.817 -4.572 -1.159 1.00 0.00 C ATOM 790 C LEU A 49 8.856 -3.635 -0.390 1.00 0.00 C ATOM 791 O LEU A 49 8.639 -2.511 -0.803 1.00 0.00 O ATOM 792 CB LEU A 49 9.080 -5.260 -2.327 1.00 0.00 C ATOM 793 CG LEU A 49 7.886 -6.081 -1.800 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.619 -5.710 -2.577 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.167 -7.580 -1.977 1.00 0.00 C ATOM 0 H LEU A 49 10.081 -6.615 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 49 10.638 -3.954 -1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.729 -4.510 -3.036 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.768 -5.911 -2.866 1.00 0.00 H new ATOM 0 HG LEU A 49 7.743 -5.860 -0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.778 -6.293 -2.201 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.411 -4.648 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.765 -5.925 -3.635 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.320 -8.156 -1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.317 -7.800 -3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.064 -7.850 -1.420 1.00 0.00 H new ATOM 807 N ILE A 50 8.279 -4.070 0.720 1.00 0.00 N ATOM 808 CA ILE A 50 7.345 -3.162 1.479 1.00 0.00 C ATOM 809 C ILE A 50 8.155 -2.053 2.171 1.00 0.00 C ATOM 810 O ILE A 50 7.825 -0.887 2.064 1.00 0.00 O ATOM 811 CB ILE A 50 6.629 -4.044 2.523 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.820 -5.142 1.811 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.691 -3.188 3.383 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.769 -4.519 0.884 1.00 0.00 C ATOM 0 H ILE A 50 8.413 -4.997 1.124 1.00 0.00 H new ATOM 0 HA ILE A 50 6.622 -2.682 0.819 1.00 0.00 H new ATOM 0 HB ILE A 50 7.378 -4.507 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.490 -5.779 1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.331 -5.778 2.549 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.191 -3.821 4.116 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.269 -2.421 3.899 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.945 -2.713 2.746 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.206 -5.310 0.389 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.088 -3.901 1.469 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.265 -3.902 0.134 1.00 0.00 H new ATOM 826 N ASP A 51 9.212 -2.400 2.879 1.00 0.00 N ATOM 827 CA ASP A 51 10.028 -1.336 3.567 1.00 0.00 C ATOM 828 C ASP A 51 10.755 -0.477 2.523 1.00 0.00 C ATOM 829 O ASP A 51 10.825 0.732 2.652 1.00 0.00 O ATOM 830 CB ASP A 51 11.046 -2.065 4.457 1.00 0.00 C ATOM 831 CG ASP A 51 10.352 -2.569 5.724 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.754 -2.159 6.800 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.427 -3.355 5.595 1.00 0.00 O ATOM 0 H ASP A 51 9.541 -3.357 3.009 1.00 0.00 H new ATOM 0 HA ASP A 51 9.395 -0.675 4.160 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.486 -2.901 3.914 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.862 -1.392 4.720 1.00 0.00 H new ATOM 838 N LYS A 52 11.298 -1.085 1.487 1.00 0.00 N ATOM 839 CA LYS A 52 12.021 -0.273 0.440 1.00 0.00 C ATOM 840 C LYS A 52 11.067 0.751 -0.201 1.00 0.00 C ATOM 841 O LYS A 52 11.479 1.844 -0.544 1.00 0.00 O ATOM 842 CB LYS A 52 12.520 -1.266 -0.623 1.00 0.00 C ATOM 843 CG LYS A 52 13.653 -2.113 -0.039 1.00 0.00 C ATOM 844 CD LYS A 52 14.890 -1.236 0.172 1.00 0.00 C ATOM 845 CE LYS A 52 16.088 -2.122 0.522 1.00 0.00 C ATOM 846 NZ LYS A 52 16.161 -2.099 2.009 1.00 0.00 N ATOM 0 H LYS A 52 11.274 -2.091 1.321 1.00 0.00 H new ATOM 0 HA LYS A 52 12.849 0.281 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.702 -1.909 -0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.871 -0.727 -1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.341 -2.554 0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.889 -2.937 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.100 -0.661 -0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.708 -0.518 0.972 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.951 -3.137 0.149 1.00 0.00 H new ATOM 0 HE3 LYS A 52 17.006 -1.740 0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.959 -2.685 2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.298 -1.121 2.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.276 -2.475 2.406 1.00 0.00 H new ATOM 860 N THR A 53 9.800 0.417 -0.372 1.00 0.00 N ATOM 861 CA THR A 53 8.849 1.399 -0.997 1.00 0.00 C ATOM 862 C THR A 53 8.168 2.253 0.085 1.00 0.00 C ATOM 863 O THR A 53 7.985 3.443 -0.092 1.00 0.00 O ATOM 864 CB THR A 53 7.808 0.563 -1.756 1.00 0.00 C ATOM 865 OG1 THR A 53 8.473 -0.327 -2.642 1.00 0.00 O ATOM 866 CG2 THR A 53 6.890 1.490 -2.556 1.00 0.00 C ATOM 0 H THR A 53 9.391 -0.480 -0.109 1.00 0.00 H new ATOM 0 HA THR A 53 9.370 2.085 -1.665 1.00 0.00 H new ATOM 0 HB THR A 53 7.212 -0.009 -1.044 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.636 -1.180 -2.188 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.152 0.895 -3.094 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.380 2.173 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.483 2.063 -3.268 1.00 0.00 H new