USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=22 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 -137:sc= 0.0659 USER MOD Set 1.2: A 9 CYS SG : rot 147:sc= 0.575 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -4.3! C(o=-3.6!,f=-5.8!) USER MOD Set 1.4: A 25 CYS SG : rot 50:sc= 0.0127 USER MOD Set 1.5: A 30 HIS : no HE2:sc= 0.0127 K(o=-3.6,f=-4.2) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.264) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.112 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.232 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.77! K(o=-2.8!,f=-2.1) USER MOD Single : A 17 SER OG : rot 180:sc= -0.184 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 98:sc= 0.869 USER MOD Single : A 26 SER OG : rot 90:sc= 1.31 USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.207) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0.445 X(o=0.45,f=0) 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 -179:sc= -1.75! USER MOD Single : A 39 GLN : amide:sc=-0.00783 X(o=-0.0078,f=-0.18) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -124:sc= -6.01! (180deg=-7.74!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,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= -0.41 USER MOD Single : A 52 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.214) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -7.046 10.576 -11.311 1.00 0.00 N ATOM 35 CA LYS A 3 -7.248 9.666 -10.143 1.00 0.00 C ATOM 36 C LYS A 3 -6.007 8.783 -9.936 1.00 0.00 C ATOM 37 O LYS A 3 -5.275 8.515 -10.870 1.00 0.00 O ATOM 38 CB LYS A 3 -8.460 8.809 -10.513 1.00 0.00 C ATOM 39 CG LYS A 3 -9.731 9.659 -10.433 1.00 0.00 C ATOM 40 CD LYS A 3 -10.950 8.781 -10.722 1.00 0.00 C ATOM 41 CE LYS A 3 -12.214 9.474 -10.205 1.00 0.00 C ATOM 42 NZ LYS A 3 -12.390 10.660 -11.090 1.00 0.00 N ATOM 0 HA LYS A 3 -7.405 10.215 -9.215 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.341 8.408 -11.519 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.536 7.957 -9.837 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.819 10.108 -9.444 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.680 10.477 -11.151 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.035 8.599 -11.793 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.833 7.809 -10.242 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.077 8.811 -10.257 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.103 9.772 -9.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.362 11.020 -10.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.718 11.404 -10.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.213 10.386 -12.077 1.00 0.00 H new ATOM 56 N PHE A 4 -5.764 8.325 -8.724 1.00 0.00 N ATOM 57 CA PHE A 4 -4.566 7.460 -8.476 1.00 0.00 C ATOM 58 C PHE A 4 -5.010 6.016 -8.176 1.00 0.00 C ATOM 59 O PHE A 4 -6.155 5.773 -7.845 1.00 0.00 O ATOM 60 CB PHE A 4 -3.865 8.083 -7.260 1.00 0.00 C ATOM 61 CG PHE A 4 -2.640 7.272 -6.904 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.552 7.222 -7.784 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.595 6.570 -5.695 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.420 6.468 -7.453 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.464 5.816 -5.364 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.376 5.764 -6.244 1.00 0.00 C ATOM 0 H PHE A 4 -6.341 8.513 -7.904 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.902 7.412 -9.339 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.580 9.112 -7.481 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.549 8.117 -6.412 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.586 7.765 -8.717 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.434 6.610 -5.016 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.420 6.429 -8.131 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.430 5.274 -4.430 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.497 5.181 -5.990 1.00 0.00 H new ATOM 76 N TYR A 5 -4.115 5.055 -8.295 1.00 0.00 N ATOM 77 CA TYR A 5 -4.494 3.635 -8.022 1.00 0.00 C ATOM 78 C TYR A 5 -3.550 3.024 -6.972 1.00 0.00 C ATOM 79 O TYR A 5 -2.346 3.173 -7.059 1.00 0.00 O ATOM 80 CB TYR A 5 -4.326 2.924 -9.366 1.00 0.00 C ATOM 81 CG TYR A 5 -4.978 1.563 -9.310 1.00 0.00 C ATOM 82 CD1 TYR A 5 -6.143 1.318 -10.045 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.419 0.548 -8.525 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.749 0.058 -9.997 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.025 -0.713 -8.476 1.00 0.00 C ATOM 86 CZ TYR A 5 -6.190 -0.958 -9.212 1.00 0.00 C ATOM 87 OH TYR A 5 -6.789 -2.201 -9.166 1.00 0.00 O ATOM 0 H TYR A 5 -3.143 5.198 -8.569 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.507 3.544 -7.629 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.774 3.520 -10.161 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.267 2.821 -9.603 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.575 2.102 -10.650 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.520 0.738 -7.957 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.648 -0.131 -10.565 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.594 -1.496 -7.871 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.274 -2.791 -8.576 1.00 0.00 H new ATOM 97 N CYS A 6 -4.081 2.332 -5.981 1.00 0.00 N ATOM 98 CA CYS A 6 -3.199 1.713 -4.943 1.00 0.00 C ATOM 99 C CYS A 6 -3.286 0.181 -5.025 1.00 0.00 C ATOM 100 O CYS A 6 -4.219 -0.415 -4.519 1.00 0.00 O ATOM 101 CB CYS A 6 -3.743 2.207 -3.599 1.00 0.00 C ATOM 102 SG CYS A 6 -2.673 1.620 -2.260 1.00 0.00 S ATOM 0 H CYS A 6 -5.080 2.173 -5.852 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.152 1.986 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.788 3.296 -3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.760 1.844 -3.451 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.406 1.195 -1.274 1.00 0.00 H new ATOM 107 N ASP A 7 -2.323 -0.471 -5.655 1.00 0.00 N ATOM 108 CA ASP A 7 -2.377 -1.979 -5.753 1.00 0.00 C ATOM 109 C ASP A 7 -2.561 -2.606 -4.356 1.00 0.00 C ATOM 110 O ASP A 7 -3.251 -3.597 -4.209 1.00 0.00 O ATOM 111 CB ASP A 7 -1.042 -2.433 -6.371 1.00 0.00 C ATOM 112 CG ASP A 7 0.124 -1.948 -5.507 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.556 -0.825 -5.705 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.565 -2.709 -4.661 1.00 0.00 O ATOM 0 H ASP A 7 -1.515 -0.034 -6.099 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.220 -2.297 -6.366 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.019 -3.520 -6.451 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.946 -2.037 -7.382 1.00 0.00 H new ATOM 119 N TYR A 8 -1.963 -2.032 -3.327 1.00 0.00 N ATOM 120 CA TYR A 8 -2.138 -2.612 -1.945 1.00 0.00 C ATOM 121 C TYR A 8 -3.620 -2.545 -1.521 1.00 0.00 C ATOM 122 O TYR A 8 -4.086 -3.384 -0.773 1.00 0.00 O ATOM 123 CB TYR A 8 -1.282 -1.760 -0.992 1.00 0.00 C ATOM 124 CG TYR A 8 0.183 -1.942 -1.321 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.872 -3.067 -0.848 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.852 -0.986 -2.094 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.228 -3.235 -1.152 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.208 -1.155 -2.397 1.00 0.00 C ATOM 129 CZ TYR A 8 2.896 -2.279 -1.925 1.00 0.00 C ATOM 130 OH TYR A 8 4.233 -2.445 -2.224 1.00 0.00 O ATOM 0 H TYR A 8 -1.372 -1.202 -3.382 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.831 -3.658 -1.922 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.557 -0.709 -1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.471 -2.051 0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.357 -3.804 -0.249 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.322 -0.118 -2.457 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.759 -4.103 -0.790 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.724 -0.418 -2.995 1.00 0.00 H new ATOM 0 HH TYR A 8 4.542 -1.692 -2.770 1.00 0.00 H new ATOM 140 N CYS A 9 -4.368 -1.559 -1.989 1.00 0.00 N ATOM 141 CA CYS A 9 -5.815 -1.463 -1.598 1.00 0.00 C ATOM 142 C CYS A 9 -6.749 -2.020 -2.696 1.00 0.00 C ATOM 143 O CYS A 9 -7.926 -2.209 -2.454 1.00 0.00 O ATOM 144 CB CYS A 9 -6.086 0.033 -1.396 1.00 0.00 C ATOM 145 SG CYS A 9 -5.394 0.566 0.186 1.00 0.00 S ATOM 0 H CYS A 9 -4.039 -0.827 -2.618 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.010 -2.052 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.643 0.606 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.159 0.225 -1.418 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.987 1.797 0.089 1.00 0.00 H new ATOM 150 N ASP A 10 -6.261 -2.280 -3.903 1.00 0.00 N ATOM 151 CA ASP A 10 -7.155 -2.809 -4.986 1.00 0.00 C ATOM 152 C ASP A 10 -8.328 -1.843 -5.217 1.00 0.00 C ATOM 153 O ASP A 10 -9.458 -2.261 -5.387 1.00 0.00 O ATOM 154 CB ASP A 10 -7.663 -4.169 -4.487 1.00 0.00 C ATOM 155 CG ASP A 10 -7.983 -5.066 -5.684 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.080 -5.329 -6.461 1.00 0.00 O ATOM 157 OD2 ASP A 10 -9.127 -5.474 -5.804 1.00 0.00 O ATOM 0 H ASP A 10 -5.287 -2.147 -4.175 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.628 -2.910 -5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.910 -4.641 -3.857 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.553 -4.033 -3.873 1.00 0.00 H new ATOM 162 N THR A 11 -8.068 -0.550 -5.223 1.00 0.00 N ATOM 163 CA THR A 11 -9.167 0.438 -5.443 1.00 0.00 C ATOM 164 C THR A 11 -8.653 1.627 -6.268 1.00 0.00 C ATOM 165 O THR A 11 -7.475 1.720 -6.559 1.00 0.00 O ATOM 166 CB THR A 11 -9.591 0.890 -4.039 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.640 1.843 -4.150 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.404 1.523 -3.306 1.00 0.00 C ATOM 0 H THR A 11 -7.143 -0.144 -5.085 1.00 0.00 H new ATOM 0 HA THR A 11 -10.003 0.009 -5.996 1.00 0.00 H new ATOM 0 HB THR A 11 -9.935 0.024 -3.474 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.915 2.133 -3.255 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.718 1.840 -2.311 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.600 0.793 -3.218 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.049 2.388 -3.867 1.00 0.00 H new ATOM 176 N TYR A 12 -9.525 2.535 -6.651 1.00 0.00 N ATOM 177 CA TYR A 12 -9.075 3.709 -7.458 1.00 0.00 C ATOM 178 C TYR A 12 -9.286 5.013 -6.673 1.00 0.00 C ATOM 179 O TYR A 12 -10.410 5.412 -6.426 1.00 0.00 O ATOM 180 CB TYR A 12 -9.949 3.683 -8.711 1.00 0.00 C ATOM 181 CG TYR A 12 -9.299 4.486 -9.817 1.00 0.00 C ATOM 182 CD1 TYR A 12 -10.046 5.439 -10.521 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.954 4.271 -10.147 1.00 0.00 C ATOM 184 CE1 TYR A 12 -9.450 6.176 -11.551 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.357 5.008 -11.175 1.00 0.00 C ATOM 186 CZ TYR A 12 -8.105 5.960 -11.878 1.00 0.00 C ATOM 187 OH TYR A 12 -7.516 6.687 -12.894 1.00 0.00 O ATOM 0 H TYR A 12 -10.522 2.510 -6.439 1.00 0.00 H new ATOM 0 HA TYR A 12 -8.013 3.661 -7.701 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -10.098 2.654 -9.038 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.934 4.092 -8.485 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -11.083 5.605 -10.269 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.377 3.535 -9.607 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -10.027 6.911 -12.093 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.320 4.843 -11.426 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.580 6.415 -12.991 1.00 0.00 H new ATOM 197 N LEU A 13 -8.221 5.685 -6.283 1.00 0.00 N ATOM 198 CA LEU A 13 -8.393 6.972 -5.517 1.00 0.00 C ATOM 199 C LEU A 13 -9.048 8.028 -6.419 1.00 0.00 C ATOM 200 O LEU A 13 -9.206 7.816 -7.607 1.00 0.00 O ATOM 201 CB LEU A 13 -6.988 7.428 -5.089 1.00 0.00 C ATOM 202 CG LEU A 13 -6.491 6.547 -3.935 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.576 5.446 -4.480 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.713 7.407 -2.933 1.00 0.00 C ATOM 0 H LEU A 13 -7.256 5.405 -6.458 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.034 6.833 -4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.301 7.362 -5.932 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.012 8.472 -4.778 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.347 6.091 -3.438 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.226 4.823 -3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.129 4.831 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.721 5.899 -4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.360 6.781 -2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.860 7.866 -3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.365 8.187 -2.539 1.00 0.00 H new ATOM 216 N THR A 14 -9.436 9.160 -5.870 1.00 0.00 N ATOM 217 CA THR A 14 -10.085 10.217 -6.720 1.00 0.00 C ATOM 218 C THR A 14 -9.069 11.292 -7.162 1.00 0.00 C ATOM 219 O THR A 14 -9.220 11.877 -8.218 1.00 0.00 O ATOM 220 CB THR A 14 -11.215 10.832 -5.866 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.962 11.735 -6.667 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.646 11.586 -4.655 1.00 0.00 C ATOM 0 H THR A 14 -9.333 9.396 -4.883 1.00 0.00 H new ATOM 0 HA THR A 14 -10.480 9.784 -7.639 1.00 0.00 H new ATOM 0 HB THR A 14 -11.852 10.026 -5.502 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.682 12.128 -6.132 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.464 12.008 -4.072 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.075 10.897 -4.033 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.994 12.389 -5.000 1.00 0.00 H new ATOM 230 N HIS A 15 -8.045 11.565 -6.375 1.00 0.00 N ATOM 231 CA HIS A 15 -7.051 12.604 -6.783 1.00 0.00 C ATOM 232 C HIS A 15 -5.671 11.964 -7.009 1.00 0.00 C ATOM 233 O HIS A 15 -5.326 10.989 -6.368 1.00 0.00 O ATOM 234 CB HIS A 15 -6.996 13.591 -5.611 1.00 0.00 C ATOM 235 CG HIS A 15 -8.351 14.208 -5.399 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.136 14.657 -6.449 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.074 14.458 -4.258 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.274 15.148 -5.925 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.287 15.052 -4.593 1.00 0.00 N ATOM 0 H HIS A 15 -7.862 11.115 -5.478 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.332 13.094 -7.715 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.675 13.076 -4.705 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.260 14.369 -5.813 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.750 14.228 -3.254 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.079 15.568 -6.510 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.027 15.350 -3.958 1.00 0.00 H new ATOM 247 N ASP A 16 -4.878 12.503 -7.913 1.00 0.00 N ATOM 248 CA ASP A 16 -3.527 11.920 -8.169 1.00 0.00 C ATOM 249 C ASP A 16 -2.457 13.016 -8.040 1.00 0.00 C ATOM 250 O ASP A 16 -2.179 13.727 -8.987 1.00 0.00 O ATOM 251 CB ASP A 16 -3.595 11.390 -9.602 1.00 0.00 C ATOM 252 CG ASP A 16 -2.251 10.767 -9.989 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.848 10.940 -11.128 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.649 10.130 -9.141 1.00 0.00 O ATOM 0 H ASP A 16 -5.112 13.318 -8.479 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.264 11.134 -7.461 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.388 10.648 -9.688 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.841 12.200 -10.288 1.00 0.00 H new ATOM 259 N SER A 17 -1.858 13.164 -6.877 1.00 0.00 N ATOM 260 CA SER A 17 -0.815 14.222 -6.698 1.00 0.00 C ATOM 261 C SER A 17 0.253 13.747 -5.698 1.00 0.00 C ATOM 262 O SER A 17 0.151 12.657 -5.172 1.00 0.00 O ATOM 263 CB SER A 17 -1.569 15.437 -6.144 1.00 0.00 C ATOM 264 OG SER A 17 -2.962 15.296 -6.397 1.00 0.00 O ATOM 0 H SER A 17 -2.048 12.599 -6.050 1.00 0.00 H new ATOM 0 HA SER A 17 -0.299 14.455 -7.629 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.392 15.529 -5.072 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.196 16.350 -6.608 1.00 0.00 H new ATOM 0 HG SER A 17 -3.440 16.074 -6.040 1.00 0.00 H new ATOM 270 N PRO A 18 1.251 14.575 -5.461 1.00 0.00 N ATOM 271 CA PRO A 18 2.324 14.195 -4.508 1.00 0.00 C ATOM 272 C PRO A 18 1.806 14.218 -3.056 1.00 0.00 C ATOM 273 O PRO A 18 2.259 13.446 -2.231 1.00 0.00 O ATOM 274 CB PRO A 18 3.398 15.258 -4.729 1.00 0.00 C ATOM 275 CG PRO A 18 2.671 16.440 -5.281 1.00 0.00 C ATOM 276 CD PRO A 18 1.478 15.914 -6.036 1.00 0.00 C ATOM 0 HA PRO A 18 2.696 13.183 -4.670 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.903 15.507 -3.796 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.163 14.907 -5.422 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.356 17.107 -4.479 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.319 17.018 -5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.608 16.557 -5.905 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.676 15.860 -7.107 1.00 0.00 H new ATOM 284 N SER A 19 0.859 15.080 -2.732 1.00 0.00 N ATOM 285 CA SER A 19 0.331 15.110 -1.324 1.00 0.00 C ATOM 286 C SER A 19 -0.831 14.114 -1.176 1.00 0.00 C ATOM 287 O SER A 19 -0.949 13.449 -0.163 1.00 0.00 O ATOM 288 CB SER A 19 -0.158 16.543 -1.075 1.00 0.00 C ATOM 289 OG SER A 19 -0.015 16.855 0.305 1.00 0.00 O ATOM 0 H SER A 19 0.436 15.753 -3.372 1.00 0.00 H new ATOM 0 HA SER A 19 1.099 14.827 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.415 17.245 -1.680 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.201 16.641 -1.376 1.00 0.00 H new ATOM 0 HG SER A 19 -0.325 17.770 0.467 1.00 0.00 H new ATOM 295 N VAL A 20 -1.689 13.995 -2.174 1.00 0.00 N ATOM 296 CA VAL A 20 -2.832 13.018 -2.058 1.00 0.00 C ATOM 297 C VAL A 20 -2.274 11.594 -1.914 1.00 0.00 C ATOM 298 O VAL A 20 -2.718 10.837 -1.071 1.00 0.00 O ATOM 299 CB VAL A 20 -3.663 13.144 -3.350 1.00 0.00 C ATOM 300 CG1 VAL A 20 -4.849 12.173 -3.309 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.186 14.577 -3.480 1.00 0.00 C ATOM 0 H VAL A 20 -1.649 14.521 -3.047 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.450 13.228 -1.185 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.032 12.902 -4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.430 12.269 -4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.480 11.151 -3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.481 12.407 -2.453 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.774 14.668 -4.393 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.812 14.815 -2.620 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.345 15.269 -3.519 1.00 0.00 H new ATOM 311 N ARG A 21 -1.301 11.219 -2.725 1.00 0.00 N ATOM 312 CA ARG A 21 -0.727 9.828 -2.606 1.00 0.00 C ATOM 313 C ARG A 21 -0.156 9.629 -1.194 1.00 0.00 C ATOM 314 O ARG A 21 -0.502 8.680 -0.515 1.00 0.00 O ATOM 315 CB ARG A 21 0.395 9.715 -3.651 1.00 0.00 C ATOM 316 CG ARG A 21 -0.215 9.539 -5.043 1.00 0.00 C ATOM 317 CD ARG A 21 0.889 9.180 -6.041 1.00 0.00 C ATOM 318 NE ARG A 21 0.478 9.817 -7.325 1.00 0.00 N ATOM 319 CZ ARG A 21 1.304 10.608 -7.953 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.487 10.177 -8.296 1.00 0.00 N ATOM 321 NH2 ARG A 21 0.947 11.830 -8.239 1.00 0.00 N ATOM 0 H ARG A 21 -0.886 11.803 -3.451 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.490 9.068 -2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.019 10.608 -3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.040 8.869 -3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.972 8.755 -5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.715 10.457 -5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.857 9.554 -5.708 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.985 8.100 -6.150 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.448 9.635 -7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.766 9.222 -8.073 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.133 10.796 -8.787 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.022 12.167 -7.972 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.593 12.448 -8.730 1.00 0.00 H new ATOM 335 N LYS A 22 0.699 10.525 -0.735 1.00 0.00 N ATOM 336 CA LYS A 22 1.256 10.368 0.656 1.00 0.00 C ATOM 337 C LYS A 22 0.102 10.440 1.663 1.00 0.00 C ATOM 338 O LYS A 22 0.048 9.668 2.603 1.00 0.00 O ATOM 339 CB LYS A 22 2.241 11.527 0.886 1.00 0.00 C ATOM 340 CG LYS A 22 3.395 11.053 1.770 1.00 0.00 C ATOM 341 CD LYS A 22 3.890 12.215 2.633 1.00 0.00 C ATOM 342 CE LYS A 22 4.696 11.667 3.814 1.00 0.00 C ATOM 343 NZ LYS A 22 6.108 11.647 3.339 1.00 0.00 N ATOM 0 H LYS A 22 1.029 11.341 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 22 1.765 9.412 0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.625 11.886 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.728 12.365 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.066 10.230 2.404 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.208 10.674 1.151 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.508 12.887 2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.044 12.799 2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.585 12.299 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.359 10.669 4.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.723 11.283 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.185 11.032 2.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.403 12.612 3.087 1.00 0.00 H new ATOM 357 N THR A 23 -0.850 11.341 1.461 1.00 0.00 N ATOM 358 CA THR A 23 -2.022 11.413 2.411 1.00 0.00 C ATOM 359 C THR A 23 -2.695 10.031 2.464 1.00 0.00 C ATOM 360 O THR A 23 -3.022 9.535 3.526 1.00 0.00 O ATOM 361 CB THR A 23 -2.991 12.465 1.839 1.00 0.00 C ATOM 362 OG1 THR A 23 -2.331 13.721 1.766 1.00 0.00 O ATOM 363 CG2 THR A 23 -4.222 12.589 2.740 1.00 0.00 C ATOM 0 H THR A 23 -0.865 12.015 0.696 1.00 0.00 H new ATOM 0 HA THR A 23 -1.718 11.688 3.421 1.00 0.00 H new ATOM 0 HB THR A 23 -3.308 12.156 0.843 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.997 13.863 0.856 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.901 13.335 2.327 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.731 11.627 2.796 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.912 12.894 3.740 1.00 0.00 H new ATOM 371 N HIS A 24 -2.869 9.391 1.321 1.00 0.00 N ATOM 372 CA HIS A 24 -3.483 8.018 1.324 1.00 0.00 C ATOM 373 C HIS A 24 -2.580 7.058 2.127 1.00 0.00 C ATOM 374 O HIS A 24 -3.067 6.157 2.785 1.00 0.00 O ATOM 375 CB HIS A 24 -3.561 7.572 -0.153 1.00 0.00 C ATOM 376 CG HIS A 24 -4.080 6.159 -0.233 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.431 5.861 -0.316 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.432 4.954 -0.210 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.546 4.519 -0.333 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.354 3.917 -0.269 1.00 0.00 N ATOM 0 H HIS A 24 -2.616 9.755 0.402 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.472 8.016 1.783 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.216 8.242 -0.711 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.575 7.634 -0.614 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.197 6.534 -0.357 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.361 4.828 -0.154 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.487 3.993 -0.391 1.00 0.00 H new ATOM 388 N CYS A 25 -1.271 7.235 2.076 1.00 0.00 N ATOM 389 CA CYS A 25 -0.359 6.323 2.833 1.00 0.00 C ATOM 390 C CYS A 25 0.106 6.985 4.141 1.00 0.00 C ATOM 391 O CYS A 25 1.256 6.861 4.520 1.00 0.00 O ATOM 392 CB CYS A 25 0.835 6.099 1.904 1.00 0.00 C ATOM 393 SG CYS A 25 1.659 4.546 2.334 1.00 0.00 S ATOM 0 H CYS A 25 -0.805 7.970 1.544 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.853 5.391 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.501 6.070 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.536 6.930 1.990 1.00 0.00 H new ATOM 0 HG CYS A 25 0.778 3.593 2.406 1.00 0.00 H new ATOM 399 N SER A 26 -0.770 7.680 4.837 1.00 0.00 N ATOM 400 CA SER A 26 -0.357 8.332 6.115 1.00 0.00 C ATOM 401 C SER A 26 -1.134 7.721 7.292 1.00 0.00 C ATOM 402 O SER A 26 -1.524 8.422 8.207 1.00 0.00 O ATOM 403 CB SER A 26 -0.717 9.807 5.943 1.00 0.00 C ATOM 404 OG SER A 26 0.209 10.416 5.052 1.00 0.00 O ATOM 0 H SER A 26 -1.745 7.820 4.573 1.00 0.00 H new ATOM 0 HA SER A 26 0.704 8.195 6.326 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.731 9.903 5.554 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.697 10.313 6.908 1.00 0.00 H new ATOM 0 HG SER A 26 -0.124 10.341 4.133 1.00 0.00 H new ATOM 410 N GLY A 27 -1.365 6.422 7.280 1.00 0.00 N ATOM 411 CA GLY A 27 -2.116 5.789 8.400 1.00 0.00 C ATOM 412 C GLY A 27 -1.474 4.442 8.753 1.00 0.00 C ATOM 413 O GLY A 27 -1.250 3.617 7.888 1.00 0.00 O ATOM 0 H GLY A 27 -1.064 5.784 6.543 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.112 6.445 9.271 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.158 5.643 8.116 1.00 0.00 H new ATOM 417 N ARG A 28 -1.191 4.199 10.019 1.00 0.00 N ATOM 418 CA ARG A 28 -0.576 2.876 10.407 1.00 0.00 C ATOM 419 C ARG A 28 -1.446 1.707 9.895 1.00 0.00 C ATOM 420 O ARG A 28 -0.938 0.632 9.630 1.00 0.00 O ATOM 421 CB ARG A 28 -0.515 2.862 11.944 1.00 0.00 C ATOM 422 CG ARG A 28 0.134 1.562 12.429 1.00 0.00 C ATOM 423 CD ARG A 28 -0.226 1.328 13.898 1.00 0.00 C ATOM 424 NE ARG A 28 0.851 2.003 14.671 1.00 0.00 N ATOM 425 CZ ARG A 28 1.735 1.292 15.315 1.00 0.00 C ATOM 426 NH1 ARG A 28 2.731 0.748 14.670 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.625 1.126 16.605 1.00 0.00 N ATOM 0 H ARG A 28 -1.355 4.847 10.789 1.00 0.00 H new ATOM 0 HA ARG A 28 0.415 2.758 9.970 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.056 3.719 12.302 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.520 2.953 12.357 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.208 0.724 11.822 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.216 1.618 12.313 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.204 1.746 14.136 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.270 0.264 14.129 1.00 0.00 H new ATOM 0 HE ARG A 28 0.898 3.022 14.697 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.818 0.879 13.662 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.422 0.192 15.174 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.848 1.552 17.110 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.316 0.570 17.108 1.00 0.00 H new ATOM 441 N LYS A 29 -2.747 1.898 9.754 1.00 0.00 N ATOM 442 CA LYS A 29 -3.616 0.771 9.257 1.00 0.00 C ATOM 443 C LYS A 29 -3.166 0.322 7.859 1.00 0.00 C ATOM 444 O LYS A 29 -3.208 -0.853 7.548 1.00 0.00 O ATOM 445 CB LYS A 29 -5.055 1.312 9.197 1.00 0.00 C ATOM 446 CG LYS A 29 -5.670 1.281 10.598 1.00 0.00 C ATOM 447 CD LYS A 29 -6.208 -0.121 10.887 1.00 0.00 C ATOM 448 CE LYS A 29 -6.163 -0.385 12.394 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.147 0.567 12.981 1.00 0.00 N ATOM 0 H LYS A 29 -3.236 2.770 9.958 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.546 -0.092 9.919 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.056 2.331 8.810 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.653 0.711 8.512 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.922 1.556 11.342 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.474 2.013 10.670 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.231 -0.212 10.522 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.613 -0.866 10.359 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.428 -1.417 12.622 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.163 -0.217 12.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.428 0.237 13.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.715 1.510 13.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.987 0.619 12.369 1.00 0.00 H new ATOM 463 N HIS A 30 -2.740 1.239 7.002 1.00 0.00 N ATOM 464 CA HIS A 30 -2.297 0.821 5.614 1.00 0.00 C ATOM 465 C HIS A 30 -1.269 -0.323 5.694 1.00 0.00 C ATOM 466 O HIS A 30 -1.273 -1.216 4.868 1.00 0.00 O ATOM 467 CB HIS A 30 -1.656 2.057 4.961 1.00 0.00 C ATOM 468 CG HIS A 30 -1.755 1.936 3.464 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.675 1.582 2.670 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.808 2.115 2.605 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.103 1.559 1.393 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.398 1.877 1.297 1.00 0.00 N ATOM 0 H HIS A 30 -2.680 2.238 7.197 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.145 0.460 5.032 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.159 2.963 5.298 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.612 2.142 5.262 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.270 1.377 2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.808 2.399 2.900 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.476 1.313 0.549 1.00 0.00 H new ATOM 480 N LYS A 31 -0.393 -0.316 6.686 1.00 0.00 N ATOM 481 CA LYS A 31 0.621 -1.432 6.796 1.00 0.00 C ATOM 482 C LYS A 31 -0.101 -2.788 6.838 1.00 0.00 C ATOM 483 O LYS A 31 0.200 -3.674 6.060 1.00 0.00 O ATOM 484 CB LYS A 31 1.396 -1.203 8.104 1.00 0.00 C ATOM 485 CG LYS A 31 2.787 -1.830 7.991 1.00 0.00 C ATOM 486 CD LYS A 31 3.723 -1.186 9.015 1.00 0.00 C ATOM 487 CE LYS A 31 3.946 0.283 8.651 1.00 0.00 C ATOM 488 NZ LYS A 31 5.188 0.673 9.376 1.00 0.00 N ATOM 0 H LYS A 31 -0.336 0.399 7.411 1.00 0.00 H new ATOM 0 HA LYS A 31 1.297 -1.437 5.941 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.482 -0.135 8.306 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.854 -1.643 8.942 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.728 -2.905 8.162 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.180 -1.689 6.984 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.294 -1.263 10.014 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.676 -1.715 9.036 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.060 0.410 7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.100 0.899 8.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.408 1.670 9.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.047 0.547 10.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.977 0.074 9.059 1.00 0.00 H new ATOM 502 N GLU A 32 -1.068 -2.952 7.722 1.00 0.00 N ATOM 503 CA GLU A 32 -1.814 -4.262 7.769 1.00 0.00 C ATOM 504 C GLU A 32 -2.511 -4.490 6.417 1.00 0.00 C ATOM 505 O GLU A 32 -2.521 -5.591 5.899 1.00 0.00 O ATOM 506 CB GLU A 32 -2.857 -4.144 8.893 1.00 0.00 C ATOM 507 CG GLU A 32 -3.491 -5.513 9.147 1.00 0.00 C ATOM 508 CD GLU A 32 -4.624 -5.744 8.145 1.00 0.00 C ATOM 509 OE1 GLU A 32 -4.503 -6.654 7.342 1.00 0.00 O ATOM 510 OE2 GLU A 32 -5.595 -5.006 8.199 1.00 0.00 O ATOM 0 H GLU A 32 -1.368 -2.251 8.400 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.144 -5.101 7.958 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.385 -3.775 9.804 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.625 -3.421 8.617 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.740 -6.297 9.050 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.876 -5.564 10.166 1.00 0.00 H new ATOM 517 N ASN A 33 -3.082 -3.452 5.832 1.00 0.00 N ATOM 518 CA ASN A 33 -3.762 -3.621 4.496 1.00 0.00 C ATOM 519 C ASN A 33 -2.776 -4.199 3.464 1.00 0.00 C ATOM 520 O ASN A 33 -3.154 -5.003 2.632 1.00 0.00 O ATOM 521 CB ASN A 33 -4.228 -2.220 4.061 1.00 0.00 C ATOM 522 CG ASN A 33 -5.596 -1.918 4.685 1.00 0.00 C ATOM 523 OD1 ASN A 33 -6.617 -2.234 4.108 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.667 -1.314 5.846 1.00 0.00 N ATOM 0 H ASN A 33 -3.107 -2.507 6.216 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.603 -4.311 4.568 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.501 -1.470 4.373 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.293 -2.168 2.974 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.577 -1.112 6.261 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.813 -1.046 6.335 1.00 0.00 H new ATOM 531 N VAL A 34 -1.515 -3.804 3.508 1.00 0.00 N ATOM 532 CA VAL A 34 -0.529 -4.359 2.511 1.00 0.00 C ATOM 533 C VAL A 34 -0.350 -5.872 2.732 1.00 0.00 C ATOM 534 O VAL A 34 -0.209 -6.621 1.783 1.00 0.00 O ATOM 535 CB VAL A 34 0.798 -3.607 2.736 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.895 -4.174 1.822 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.583 -2.127 2.415 1.00 0.00 C ATOM 0 H VAL A 34 -1.133 -3.135 4.177 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.877 -4.222 1.487 1.00 0.00 H new ATOM 0 HB VAL A 34 1.111 -3.728 3.773 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.826 -3.633 1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.043 -5.231 2.044 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.595 -4.061 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.514 -1.582 2.570 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.269 -2.022 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.188 -1.721 3.070 1.00 0.00 H new ATOM 547 N LYS A 35 -0.359 -6.340 3.970 1.00 0.00 N ATOM 548 CA LYS A 35 -0.194 -7.825 4.210 1.00 0.00 C ATOM 549 C LYS A 35 -1.231 -8.606 3.390 1.00 0.00 C ATOM 550 O LYS A 35 -0.913 -9.611 2.783 1.00 0.00 O ATOM 551 CB LYS A 35 -0.421 -8.061 5.711 1.00 0.00 C ATOM 552 CG LYS A 35 0.279 -9.354 6.138 1.00 0.00 C ATOM 553 CD LYS A 35 1.703 -9.036 6.596 1.00 0.00 C ATOM 554 CE LYS A 35 1.701 -8.727 8.095 1.00 0.00 C ATOM 555 NZ LYS A 35 3.139 -8.659 8.476 1.00 0.00 N ATOM 0 H LYS A 35 -0.471 -5.771 4.809 1.00 0.00 H new ATOM 0 HA LYS A 35 0.797 -8.164 3.908 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.034 -7.219 6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.488 -8.126 5.922 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.276 -9.831 6.946 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.302 -10.059 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.360 -9.881 6.389 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.094 -8.184 6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.193 -7.786 8.303 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.180 -9.502 8.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.220 -8.450 9.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.595 -9.571 8.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.608 -7.908 7.930 1.00 0.00 H new ATOM 569 N ASP A 36 -2.463 -8.141 3.349 1.00 0.00 N ATOM 570 CA ASP A 36 -3.505 -8.867 2.538 1.00 0.00 C ATOM 571 C ASP A 36 -3.073 -8.953 1.060 1.00 0.00 C ATOM 572 O ASP A 36 -3.460 -9.873 0.361 1.00 0.00 O ATOM 573 CB ASP A 36 -4.805 -8.056 2.659 1.00 0.00 C ATOM 574 CG ASP A 36 -5.937 -8.795 1.944 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.576 -8.187 1.102 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.146 -9.958 2.251 1.00 0.00 O ATOM 0 H ASP A 36 -2.789 -7.305 3.833 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.639 -9.885 2.903 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.058 -7.910 3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.670 -7.066 2.223 1.00 0.00 H new ATOM 581 N TYR A 37 -2.283 -8.011 0.568 1.00 0.00 N ATOM 582 CA TYR A 37 -1.858 -8.080 -0.876 1.00 0.00 C ATOM 583 C TYR A 37 -0.825 -9.200 -1.081 1.00 0.00 C ATOM 584 O TYR A 37 -0.986 -10.034 -1.953 1.00 0.00 O ATOM 585 CB TYR A 37 -1.238 -6.718 -1.221 1.00 0.00 C ATOM 586 CG TYR A 37 -0.938 -6.660 -2.700 1.00 0.00 C ATOM 587 CD1 TYR A 37 0.289 -7.131 -3.184 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.887 -6.138 -3.587 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.567 -7.078 -4.555 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.608 -6.085 -4.957 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.382 -6.555 -5.441 1.00 0.00 C ATOM 592 OH TYR A 37 -0.108 -6.503 -6.794 1.00 0.00 O ATOM 0 H TYR A 37 -1.922 -7.215 1.094 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.710 -8.299 -1.520 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.922 -5.915 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.323 -6.567 -0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.020 -7.535 -2.500 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.834 -5.776 -3.214 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.513 -7.440 -4.929 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.339 -5.681 -5.641 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.872 -6.113 -7.268 1.00 0.00 H new ATOM 602 N TYR A 38 0.236 -9.234 -0.293 1.00 0.00 N ATOM 603 CA TYR A 38 1.258 -10.320 -0.475 1.00 0.00 C ATOM 604 C TYR A 38 1.064 -11.455 0.554 1.00 0.00 C ATOM 605 O TYR A 38 2.019 -12.061 0.996 1.00 0.00 O ATOM 606 CB TYR A 38 2.646 -9.643 -0.356 1.00 0.00 C ATOM 607 CG TYR A 38 2.969 -9.225 1.068 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.648 -10.105 1.924 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.616 -7.948 1.525 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.966 -9.710 3.229 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.932 -7.556 2.830 1.00 0.00 C ATOM 612 CZ TYR A 38 3.605 -8.437 3.682 1.00 0.00 C ATOM 613 OH TYR A 38 3.919 -8.049 4.969 1.00 0.00 O ATOM 0 H TYR A 38 0.433 -8.568 0.454 1.00 0.00 H new ATOM 0 HA TYR A 38 1.156 -10.799 -1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.413 -10.330 -0.713 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.676 -8.767 -1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.926 -11.089 1.576 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.099 -7.265 0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.490 -10.388 3.886 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.656 -6.572 3.180 1.00 0.00 H new ATOM 0 HH TYR A 38 3.584 -7.142 5.128 1.00 0.00 H new ATOM 623 N GLN A 39 -0.166 -11.772 0.917 1.00 0.00 N ATOM 624 CA GLN A 39 -0.387 -12.892 1.899 1.00 0.00 C ATOM 625 C GLN A 39 -0.486 -14.233 1.153 1.00 0.00 C ATOM 626 O GLN A 39 0.025 -15.238 1.610 1.00 0.00 O ATOM 627 CB GLN A 39 -1.710 -12.581 2.621 1.00 0.00 C ATOM 628 CG GLN A 39 -1.546 -12.822 4.124 1.00 0.00 C ATOM 629 CD GLN A 39 -2.040 -14.231 4.475 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.176 -14.569 4.205 1.00 0.00 O ATOM 631 NE2 GLN A 39 -1.235 -15.077 5.071 1.00 0.00 N ATOM 0 H GLN A 39 -1.012 -11.311 0.581 1.00 0.00 H new ATOM 0 HA GLN A 39 0.437 -12.970 2.608 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.001 -11.547 2.438 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.508 -13.211 2.227 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.500 -12.711 4.408 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.110 -12.077 4.686 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.281 -14.798 5.300 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.563 -16.014 5.306 1.00 0.00 H new ATOM 640 N LYS A 40 -1.131 -14.256 0.006 1.00 0.00 N ATOM 641 CA LYS A 40 -1.251 -15.534 -0.766 1.00 0.00 C ATOM 642 C LYS A 40 -0.538 -15.415 -2.124 1.00 0.00 C ATOM 643 O LYS A 40 -0.976 -15.985 -3.106 1.00 0.00 O ATOM 644 CB LYS A 40 -2.744 -15.712 -0.986 1.00 0.00 C ATOM 645 CG LYS A 40 -3.393 -16.274 0.281 1.00 0.00 C ATOM 646 CD LYS A 40 -4.516 -17.241 -0.103 1.00 0.00 C ATOM 647 CE LYS A 40 -5.508 -17.363 1.056 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.867 -18.808 1.104 1.00 0.00 N ATOM 0 H LYS A 40 -1.577 -13.447 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.798 -16.373 -0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.199 -14.756 -1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.919 -16.386 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.647 -16.789 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.791 -15.462 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.028 -16.883 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.100 -18.220 -0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.061 -17.036 1.995 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.389 -16.743 0.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.545 -18.972 1.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.297 -19.089 0.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.010 -19.373 1.271 1.00 0.00 H new ATOM 662 N TRP A 41 0.550 -14.682 -2.192 1.00 0.00 N ATOM 663 CA TRP A 41 1.278 -14.535 -3.501 1.00 0.00 C ATOM 664 C TRP A 41 2.361 -15.618 -3.633 1.00 0.00 C ATOM 665 O TRP A 41 2.565 -16.159 -4.704 1.00 0.00 O ATOM 666 CB TRP A 41 1.910 -13.133 -3.477 1.00 0.00 C ATOM 667 CG TRP A 41 2.581 -12.834 -4.785 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.138 -13.223 -6.006 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.804 -12.076 -5.020 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.014 -12.756 -6.970 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.057 -12.043 -6.412 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.711 -11.422 -4.166 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.168 -11.384 -6.938 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.831 -10.757 -4.692 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.059 -10.739 -6.075 1.00 0.00 C ATOM 0 H TRP A 41 0.965 -14.182 -1.406 1.00 0.00 H new ATOM 0 HA TRP A 41 0.606 -14.651 -4.351 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.142 -12.386 -3.277 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.636 -13.069 -2.667 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.247 -13.803 -6.195 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.903 -12.919 -7.971 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.545 -11.431 -3.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.339 -11.372 -8.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.520 -10.257 -4.027 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.922 -10.227 -6.474 1.00 0.00 H new ATOM 686 N MET A 42 3.057 -15.944 -2.561 1.00 0.00 N ATOM 687 CA MET A 42 4.119 -16.998 -2.654 1.00 0.00 C ATOM 688 C MET A 42 4.343 -17.664 -1.282 1.00 0.00 C ATOM 689 O MET A 42 4.047 -18.830 -1.105 1.00 0.00 O ATOM 690 CB MET A 42 5.383 -16.254 -3.109 1.00 0.00 C ATOM 691 CG MET A 42 5.840 -16.791 -4.468 1.00 0.00 C ATOM 692 SD MET A 42 7.008 -15.629 -5.217 1.00 0.00 S ATOM 693 CE MET A 42 5.820 -14.313 -5.577 1.00 0.00 C ATOM 0 H MET A 42 2.935 -15.529 -1.637 1.00 0.00 H new ATOM 0 HA MET A 42 3.845 -17.795 -3.346 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.181 -15.185 -3.179 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.176 -16.381 -2.372 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.310 -17.767 -4.346 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.980 -16.931 -5.123 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.854 -14.073 -6.640 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.817 -14.646 -5.312 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.073 -13.426 -4.997 1.00 0.00 H new ATOM 703 N GLU A 43 4.865 -16.937 -0.313 1.00 0.00 N ATOM 704 CA GLU A 43 5.101 -17.543 1.032 1.00 0.00 C ATOM 705 C GLU A 43 4.623 -16.585 2.135 1.00 0.00 C ATOM 706 O GLU A 43 4.005 -15.576 1.854 1.00 0.00 O ATOM 707 CB GLU A 43 6.617 -17.742 1.112 1.00 0.00 C ATOM 708 CG GLU A 43 6.963 -19.201 0.805 1.00 0.00 C ATOM 709 CD GLU A 43 8.302 -19.556 1.453 1.00 0.00 C ATOM 710 OE1 GLU A 43 8.439 -20.681 1.907 1.00 0.00 O ATOM 711 OE2 GLU A 43 9.169 -18.699 1.485 1.00 0.00 O ATOM 0 H GLU A 43 5.134 -15.957 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 43 4.559 -18.479 1.168 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.118 -17.083 0.403 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.977 -17.474 2.105 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.179 -19.858 1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.017 -19.354 -0.273 1.00 0.00 H new ATOM 718 N GLU A 44 4.905 -16.889 3.387 1.00 0.00 N ATOM 719 CA GLU A 44 4.460 -15.982 4.492 1.00 0.00 C ATOM 720 C GLU A 44 5.674 -15.278 5.121 1.00 0.00 C ATOM 721 O GLU A 44 5.737 -15.105 6.323 1.00 0.00 O ATOM 722 CB GLU A 44 3.778 -16.894 5.516 1.00 0.00 C ATOM 723 CG GLU A 44 2.296 -17.035 5.165 1.00 0.00 C ATOM 724 CD GLU A 44 1.495 -17.318 6.437 1.00 0.00 C ATOM 725 OE1 GLU A 44 1.744 -16.654 7.430 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.646 -18.193 6.396 1.00 0.00 O ATOM 0 H GLU A 44 5.419 -17.718 3.684 1.00 0.00 H new ATOM 0 HA GLU A 44 3.787 -15.202 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.256 -17.874 5.522 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.888 -16.480 6.518 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.935 -16.122 4.691 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.157 -17.843 4.447 1.00 0.00 H new ATOM 733 N GLN A 45 6.639 -14.868 4.321 1.00 0.00 N ATOM 734 CA GLN A 45 7.838 -14.176 4.886 1.00 0.00 C ATOM 735 C GLN A 45 8.360 -13.121 3.896 1.00 0.00 C ATOM 736 O GLN A 45 9.373 -13.318 3.252 1.00 0.00 O ATOM 737 CB GLN A 45 8.873 -15.282 5.093 1.00 0.00 C ATOM 738 CG GLN A 45 9.710 -14.974 6.335 1.00 0.00 C ATOM 739 CD GLN A 45 11.087 -15.636 6.204 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.986 -15.071 5.613 1.00 0.00 O ATOM 741 NE2 GLN A 45 11.300 -16.816 6.733 1.00 0.00 N ATOM 0 H GLN A 45 6.643 -14.985 3.308 1.00 0.00 H new ATOM 0 HA GLN A 45 7.613 -13.652 5.815 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.374 -16.244 5.208 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.518 -15.359 4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.823 -13.896 6.452 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.203 -15.340 7.228 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.549 -17.295 7.230 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.217 -17.255 6.647 1.00 0.00 H new ATOM 750 N ALA A 46 7.674 -12.003 3.767 1.00 0.00 N ATOM 751 CA ALA A 46 8.137 -10.948 2.816 1.00 0.00 C ATOM 752 C ALA A 46 7.845 -9.551 3.384 1.00 0.00 C ATOM 753 O ALA A 46 6.953 -8.863 2.921 1.00 0.00 O ATOM 754 CB ALA A 46 7.336 -11.190 1.536 1.00 0.00 C ATOM 0 H ALA A 46 6.820 -11.782 4.278 1.00 0.00 H new ATOM 0 HA ALA A 46 9.211 -10.995 2.638 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.619 -10.453 0.785 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.546 -12.191 1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.271 -11.099 1.750 1.00 0.00 H new ATOM 760 N GLN A 47 8.592 -9.118 4.380 1.00 0.00 N ATOM 761 CA GLN A 47 8.350 -7.761 4.958 1.00 0.00 C ATOM 762 C GLN A 47 9.539 -6.829 4.662 1.00 0.00 C ATOM 763 O GLN A 47 9.877 -5.980 5.466 1.00 0.00 O ATOM 764 CB GLN A 47 8.200 -7.983 6.466 1.00 0.00 C ATOM 765 CG GLN A 47 7.018 -7.161 6.989 1.00 0.00 C ATOM 766 CD GLN A 47 7.283 -6.750 8.443 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.282 -7.582 9.327 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.512 -5.492 8.735 1.00 0.00 N ATOM 0 H GLN A 47 9.352 -9.645 4.811 1.00 0.00 H new ATOM 0 HA GLN A 47 7.466 -7.288 4.529 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.041 -9.041 6.674 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.116 -7.691 6.980 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.875 -6.275 6.370 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.100 -7.745 6.927 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.514 -4.789 7.996 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.688 -5.217 9.701 1.00 0.00 H new ATOM 777 N SER A 48 10.169 -6.968 3.510 1.00 0.00 N ATOM 778 CA SER A 48 11.320 -6.074 3.171 1.00 0.00 C ATOM 779 C SER A 48 10.906 -5.109 2.049 1.00 0.00 C ATOM 780 O SER A 48 11.032 -3.907 2.185 1.00 0.00 O ATOM 781 CB SER A 48 12.439 -7.006 2.698 1.00 0.00 C ATOM 782 OG SER A 48 12.106 -7.527 1.416 1.00 0.00 O ATOM 0 H SER A 48 9.933 -7.659 2.798 1.00 0.00 H new ATOM 0 HA SER A 48 11.641 -5.470 4.020 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.383 -6.464 2.649 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.575 -7.820 3.410 1.00 0.00 H new ATOM 0 HG SER A 48 12.821 -8.123 1.109 1.00 0.00 H new ATOM 788 N LEU A 49 10.399 -5.623 0.944 1.00 0.00 N ATOM 789 CA LEU A 49 9.963 -4.709 -0.175 1.00 0.00 C ATOM 790 C LEU A 49 8.835 -3.756 0.284 1.00 0.00 C ATOM 791 O LEU A 49 8.627 -2.722 -0.323 1.00 0.00 O ATOM 792 CB LEU A 49 9.468 -5.612 -1.327 1.00 0.00 C ATOM 793 CG LEU A 49 8.271 -6.465 -0.863 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.115 -6.319 -1.859 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.685 -7.942 -0.780 1.00 0.00 C ATOM 0 H LEU A 49 10.269 -6.619 0.769 1.00 0.00 H new ATOM 0 HA LEU A 49 10.795 -4.082 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.177 -4.998 -2.180 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.277 -6.261 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 49 7.951 -6.122 0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.271 -6.923 -1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.813 -5.273 -1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.438 -6.656 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.835 -8.540 -0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.012 -8.284 -1.762 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.503 -8.051 -0.067 1.00 0.00 H new ATOM 807 N ILE A 50 8.106 -4.076 1.344 1.00 0.00 N ATOM 808 CA ILE A 50 7.011 -3.146 1.800 1.00 0.00 C ATOM 809 C ILE A 50 7.628 -1.917 2.489 1.00 0.00 C ATOM 810 O ILE A 50 7.255 -0.795 2.204 1.00 0.00 O ATOM 811 CB ILE A 50 6.144 -3.941 2.797 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.559 -5.186 2.106 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.004 -3.058 3.319 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.688 -4.780 0.910 1.00 0.00 C ATOM 0 H ILE A 50 8.221 -4.923 1.900 1.00 0.00 H new ATOM 0 HA ILE A 50 6.412 -2.793 0.961 1.00 0.00 H new ATOM 0 HB ILE A 50 6.767 -4.255 3.635 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.367 -5.836 1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.965 -5.758 2.818 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.396 -3.627 4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.421 -2.186 3.822 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.384 -2.733 2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.283 -5.674 0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.868 -4.149 1.254 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.293 -4.228 0.190 1.00 0.00 H new ATOM 826 N ASP A 51 8.570 -2.116 3.392 1.00 0.00 N ATOM 827 CA ASP A 51 9.199 -0.932 4.088 1.00 0.00 C ATOM 828 C ASP A 51 9.831 0.014 3.053 1.00 0.00 C ATOM 829 O ASP A 51 9.738 1.221 3.178 1.00 0.00 O ATOM 830 CB ASP A 51 10.285 -1.492 5.022 1.00 0.00 C ATOM 831 CG ASP A 51 10.658 -0.434 6.063 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.096 0.633 5.665 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.502 -0.709 7.241 1.00 0.00 O ATOM 0 H ASP A 51 8.926 -3.029 3.674 1.00 0.00 H new ATOM 0 HA ASP A 51 8.454 -0.366 4.647 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.924 -2.393 5.517 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.165 -1.776 4.445 1.00 0.00 H new ATOM 838 N LYS A 52 10.472 -0.519 2.030 1.00 0.00 N ATOM 839 CA LYS A 52 11.104 0.378 0.993 1.00 0.00 C ATOM 840 C LYS A 52 10.050 1.311 0.370 1.00 0.00 C ATOM 841 O LYS A 52 10.341 2.450 0.061 1.00 0.00 O ATOM 842 CB LYS A 52 11.693 -0.543 -0.088 1.00 0.00 C ATOM 843 CG LYS A 52 13.132 -0.911 0.279 1.00 0.00 C ATOM 844 CD LYS A 52 13.531 -2.199 -0.444 1.00 0.00 C ATOM 845 CE LYS A 52 14.873 -2.697 0.098 1.00 0.00 C ATOM 846 NZ LYS A 52 15.888 -1.778 -0.485 1.00 0.00 N ATOM 0 H LYS A 52 10.585 -1.520 1.868 1.00 0.00 H new ATOM 0 HA LYS A 52 11.874 1.005 1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.088 -1.445 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.670 -0.044 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.807 -0.102 0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.221 -1.044 1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.764 -2.961 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.605 -2.018 -1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.894 -2.668 1.187 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.059 -3.730 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.729 -2.322 -0.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.488 -1.304 -1.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.157 -1.065 0.222 1.00 0.00 H new ATOM 860 N THR A 53 8.829 0.847 0.181 1.00 0.00 N ATOM 861 CA THR A 53 7.778 1.736 -0.424 1.00 0.00 C ATOM 862 C THR A 53 7.013 2.488 0.678 1.00 0.00 C ATOM 863 O THR A 53 6.691 3.651 0.524 1.00 0.00 O ATOM 864 CB THR A 53 6.828 0.810 -1.206 1.00 0.00 C ATOM 865 OG1 THR A 53 7.572 0.024 -2.144 1.00 0.00 O ATOM 866 CG2 THR A 53 5.776 1.653 -1.939 1.00 0.00 C ATOM 0 H THR A 53 8.520 -0.096 0.417 1.00 0.00 H new ATOM 0 HA THR A 53 8.222 2.488 -1.077 1.00 0.00 H new ATOM 0 HB THR A 53 6.325 0.139 -0.509 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.961 -0.563 -2.636 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.104 0.996 -2.492 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.203 2.231 -1.214 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.272 2.332 -2.633 1.00 0.00 H new