USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 258 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 31 CYS SG : rot -53:sc= 0.467 USER MOD Set 1.2: A 34 CYS SG : rot -137:sc= -0.375 USER MOD Set 1.3: A 48 HIS : no HD1:sc= -2.24 K(o=-2.8,f=-6) USER MOD Set 1.4: A 50 CYS SG : rot -160:sc= -0.636 USER MOD Set 2.1: A 20 TYR OH : rot 165:sc= -0.055 USER MOD Set 2.2: A 49 HIS : no HD1:sc= -0.083 K(o=-0.14,f=-1.5) USER MOD Set 3.1: A 18 CYS SG : rot 177:sc= 0.252 USER MOD Set 3.2: A 21 CYS SG : rot -116:sc= -0.689 USER MOD Set 3.3: A 23 GLN : amide:sc= 0.0177 K(o=-0.68,f=-1.8) USER MOD Set 3.4: A 39 CYS SG : rot 169:sc= 0.0957 USER MOD Set 3.5: A 42 HIS : no HD1:sc= -0.362 X(o=-0.68,f=-0.65) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -2.14 K(o=-2.1,f=-3.8!) USER MOD Single : A 30 HIS : no HD1:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0.0752 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 2.807 6.501 -6.987 1.00 12.02 N ATOM 66 CA GLY A 15 3.592 7.213 -7.978 1.00 25.13 C ATOM 67 C GLY A 15 3.667 6.474 -9.299 1.00 33.20 C ATOM 68 O GLY A 15 3.819 5.252 -9.328 1.00 41.44 O ATOM 0 HA2 GLY A 15 3.157 8.199 -8.141 1.00 25.13 H new ATOM 0 HA3 GLY A 15 4.600 7.369 -7.595 1.00 25.13 H new ATOM 72 N LYS A 16 3.557 7.215 -10.397 1.00 22.35 N ATOM 73 CA LYS A 16 3.612 6.623 -11.728 1.00 42.31 C ATOM 74 C LYS A 16 4.980 6.844 -12.366 1.00 2.25 C ATOM 75 O LYS A 16 5.543 7.937 -12.289 1.00 31.03 O ATOM 76 CB LYS A 16 2.520 7.220 -12.619 1.00 63.21 C ATOM 77 CG LYS A 16 1.534 6.191 -13.144 1.00 62.13 C ATOM 78 CD LYS A 16 0.425 5.919 -12.142 1.00 23.32 C ATOM 79 CE LYS A 16 -0.251 4.583 -12.408 1.00 32.30 C ATOM 80 NZ LYS A 16 -1.294 4.690 -13.466 1.00 31.04 N ATOM 0 H LYS A 16 3.429 8.227 -10.391 1.00 22.35 H new ATOM 0 HA LYS A 16 3.446 5.550 -11.629 1.00 42.31 H new ATOM 0 HB2 LYS A 16 1.976 7.977 -12.055 1.00 63.21 H new ATOM 0 HB3 LYS A 16 2.988 7.726 -13.463 1.00 63.21 H new ATOM 0 HG2 LYS A 16 1.101 6.545 -14.080 1.00 62.13 H new ATOM 0 HG3 LYS A 16 2.060 5.263 -13.367 1.00 62.13 H new ATOM 0 HD2 LYS A 16 0.836 5.925 -11.132 1.00 23.32 H new ATOM 0 HD3 LYS A 16 -0.315 6.718 -12.190 1.00 23.32 H new ATOM 0 HE2 LYS A 16 0.498 3.851 -12.709 1.00 32.30 H new ATOM 0 HE3 LYS A 16 -0.704 4.215 -11.487 1.00 32.30 H new ATOM 0 HZ1 LYS A 16 -1.731 3.759 -13.618 1.00 31.04 H new ATOM 0 HZ2 LYS A 16 -2.022 5.370 -13.168 1.00 31.04 H new ATOM 0 HZ3 LYS A 16 -0.858 5.016 -14.352 1.00 31.04 H new ATOM 94 N HIS A 17 5.510 5.801 -12.996 1.00 71.31 N ATOM 95 CA HIS A 17 6.812 5.882 -13.649 1.00 53.10 C ATOM 96 C HIS A 17 6.665 6.339 -15.097 1.00 44.33 C ATOM 97 O HIS A 17 5.785 5.873 -15.821 1.00 20.53 O ATOM 98 CB HIS A 17 7.517 4.526 -13.599 1.00 13.43 C ATOM 99 CG HIS A 17 7.422 3.851 -12.265 1.00 4.40 C ATOM 100 ND1 HIS A 17 6.281 3.218 -11.821 1.00 72.12 N ATOM 101 CD2 HIS A 17 8.337 3.712 -11.277 1.00 32.42 C ATOM 102 CE1 HIS A 17 6.497 2.719 -10.617 1.00 15.30 C ATOM 103 NE2 HIS A 17 7.737 3.005 -10.264 1.00 31.31 N ATOM 0 H HIS A 17 5.058 4.889 -13.068 1.00 71.31 H new ATOM 0 HA HIS A 17 7.415 6.616 -13.114 1.00 53.10 H new ATOM 0 HB2 HIS A 17 7.087 3.874 -14.359 1.00 13.43 H new ATOM 0 HB3 HIS A 17 8.568 4.662 -13.854 1.00 13.43 H new ATOM 0 HD2 HIS A 17 9.350 4.087 -11.284 1.00 32.42 H new ATOM 0 HE1 HIS A 17 5.781 2.171 -10.023 1.00 15.30 H new ATOM 0 HE2 HIS A 17 8.178 2.743 -9.382 1.00 31.31 H new ATOM 111 N CYS A 18 7.533 7.255 -15.514 1.00 2.30 N ATOM 112 CA CYS A 18 7.501 7.777 -16.875 1.00 13.11 C ATOM 113 C CYS A 18 7.491 6.641 -17.893 1.00 72.51 C ATOM 114 O CYS A 18 8.123 5.605 -17.689 1.00 21.23 O ATOM 115 CB CYS A 18 8.704 8.688 -17.123 1.00 4.31 C ATOM 116 SG CYS A 18 8.588 9.674 -18.650 1.00 42.23 S ATOM 0 H CYS A 18 8.268 7.651 -14.928 1.00 2.30 H new ATOM 0 HA CYS A 18 6.585 8.356 -16.994 1.00 13.11 H new ATOM 0 HB2 CYS A 18 8.816 9.363 -16.275 1.00 4.31 H new ATOM 0 HB3 CYS A 18 9.606 8.077 -17.165 1.00 4.31 H new ATOM 0 HG CYS A 18 9.623 10.455 -18.742 1.00 42.23 H new ATOM 121 N ALA A 19 6.769 6.843 -18.990 1.00 73.23 N ATOM 122 CA ALA A 19 6.678 5.837 -20.041 1.00 61.04 C ATOM 123 C ALA A 19 7.694 6.105 -21.146 1.00 61.35 C ATOM 124 O ALA A 19 7.562 5.597 -22.261 1.00 2.44 O ATOM 125 CB ALA A 19 5.269 5.798 -20.615 1.00 3.50 C ATOM 0 H ALA A 19 6.238 7.694 -19.174 1.00 73.23 H new ATOM 0 HA ALA A 19 6.906 4.866 -19.601 1.00 61.04 H new ATOM 0 HB1 ALA A 19 5.216 5.042 -21.399 1.00 3.50 H new ATOM 0 HB2 ALA A 19 4.561 5.551 -19.824 1.00 3.50 H new ATOM 0 HB3 ALA A 19 5.020 6.773 -21.034 1.00 3.50 H new ATOM 131 N TYR A 20 8.707 6.905 -20.831 1.00 73.55 N ATOM 132 CA TYR A 20 9.744 7.242 -21.799 1.00 52.12 C ATOM 133 C TYR A 20 11.133 7.050 -21.198 1.00 51.24 C ATOM 134 O TYR A 20 12.026 6.491 -21.835 1.00 60.51 O ATOM 135 CB TYR A 20 9.577 8.686 -22.274 1.00 55.45 C ATOM 136 CG TYR A 20 10.294 8.984 -23.572 1.00 23.04 C ATOM 137 CD1 TYR A 20 11.446 9.761 -23.589 1.00 30.11 C ATOM 138 CD2 TYR A 20 9.821 8.487 -24.780 1.00 1.11 C ATOM 139 CE1 TYR A 20 12.104 10.036 -24.772 1.00 24.22 C ATOM 140 CE2 TYR A 20 10.474 8.756 -25.967 1.00 72.34 C ATOM 141 CZ TYR A 20 11.615 9.531 -25.958 1.00 73.13 C ATOM 142 OH TYR A 20 12.268 9.801 -27.139 1.00 4.35 O ATOM 0 H TYR A 20 8.832 7.332 -19.913 1.00 73.55 H new ATOM 0 HA TYR A 20 9.641 6.571 -22.652 1.00 52.12 H new ATOM 0 HB2 TYR A 20 8.515 8.898 -22.398 1.00 55.45 H new ATOM 0 HB3 TYR A 20 9.948 9.359 -21.501 1.00 55.45 H new ATOM 0 HD1 TYR A 20 11.833 10.157 -22.662 1.00 30.11 H new ATOM 0 HD2 TYR A 20 8.928 7.880 -24.791 1.00 1.11 H new ATOM 0 HE1 TYR A 20 12.997 10.643 -24.768 1.00 24.22 H new ATOM 0 HE2 TYR A 20 10.093 8.362 -26.897 1.00 72.34 H new ATOM 0 HH TYR A 20 11.949 9.191 -27.836 1.00 4.35 H new ATOM 152 N CYS A 21 11.308 7.518 -19.967 1.00 55.41 N ATOM 153 CA CYS A 21 12.586 7.400 -19.277 1.00 65.55 C ATOM 154 C CYS A 21 12.466 6.485 -18.062 1.00 21.20 C ATOM 155 O CYS A 21 13.469 6.020 -17.521 1.00 22.34 O ATOM 156 CB CYS A 21 13.086 8.779 -18.844 1.00 11.12 C ATOM 157 SG CYS A 21 12.219 9.462 -17.395 1.00 15.22 S ATOM 0 H CYS A 21 10.579 7.983 -19.426 1.00 55.41 H new ATOM 0 HA CYS A 21 13.305 6.962 -19.970 1.00 65.55 H new ATOM 0 HB2 CYS A 21 14.151 8.714 -18.620 1.00 11.12 H new ATOM 0 HB3 CYS A 21 12.978 9.472 -19.679 1.00 11.12 H new ATOM 0 HG CYS A 21 11.585 10.544 -17.739 1.00 15.22 H new ATOM 162 N ARG A 22 11.232 6.231 -17.639 1.00 50.31 N ATOM 163 CA ARG A 22 10.980 5.373 -16.488 1.00 1.34 C ATOM 164 C ARG A 22 11.512 6.012 -15.207 1.00 75.45 C ATOM 165 O ARG A 22 12.475 5.527 -14.615 1.00 64.35 O ATOM 166 CB ARG A 22 11.628 4.003 -16.694 1.00 42.11 C ATOM 167 CG ARG A 22 11.387 3.417 -18.076 1.00 0.33 C ATOM 168 CD ARG A 22 10.858 1.994 -17.993 1.00 14.23 C ATOM 169 NE ARG A 22 11.069 1.258 -19.236 1.00 41.13 N ATOM 170 CZ ARG A 22 10.394 1.497 -20.355 1.00 63.23 C ATOM 171 NH1 ARG A 22 9.470 2.447 -20.386 1.00 43.13 N ATOM 172 NH2 ARG A 22 10.644 0.784 -21.447 1.00 12.43 N ATOM 0 H ARG A 22 10.391 6.607 -18.076 1.00 50.31 H new ATOM 0 HA ARG A 22 9.902 5.246 -16.390 1.00 1.34 H new ATOM 0 HB2 ARG A 22 12.702 4.090 -16.527 1.00 42.11 H new ATOM 0 HB3 ARG A 22 11.244 3.312 -15.944 1.00 42.11 H new ATOM 0 HG2 ARG A 22 10.675 4.040 -18.617 1.00 0.33 H new ATOM 0 HG3 ARG A 22 12.317 3.428 -18.644 1.00 0.33 H new ATOM 0 HD2 ARG A 22 11.352 1.471 -17.174 1.00 14.23 H new ATOM 0 HD3 ARG A 22 9.793 2.016 -17.761 1.00 14.23 H new ATOM 0 HE ARG A 22 11.773 0.520 -19.246 1.00 41.13 H new ATOM 0 HH11 ARG A 22 9.276 2.997 -19.549 1.00 43.13 H new ATOM 0 HH12 ARG A 22 8.953 2.628 -21.247 1.00 43.13 H new ATOM 0 HH21 ARG A 22 11.355 0.052 -21.427 1.00 12.43 H new ATOM 0 HH22 ARG A 22 10.125 0.968 -22.306 1.00 12.43 H new ATOM 186 N GLN A 23 10.876 7.101 -14.788 1.00 4.03 N ATOM 187 CA GLN A 23 11.287 7.806 -13.579 1.00 34.31 C ATOM 188 C GLN A 23 10.156 7.834 -12.555 1.00 42.34 C ATOM 189 O GLN A 23 9.121 8.464 -12.776 1.00 75.50 O ATOM 190 CB GLN A 23 11.720 9.233 -13.918 1.00 22.05 C ATOM 191 CG GLN A 23 13.214 9.373 -14.161 1.00 2.54 C ATOM 192 CD GLN A 23 13.605 10.771 -14.599 1.00 3.12 C ATOM 193 OE1 GLN A 23 12.775 11.680 -14.627 1.00 43.24 O ATOM 194 NE2 GLN A 23 14.875 10.950 -14.943 1.00 42.21 N ATOM 0 H GLN A 23 10.076 7.514 -15.267 1.00 4.03 H new ATOM 0 HA GLN A 23 12.132 7.271 -13.146 1.00 34.31 H new ATOM 0 HB2 GLN A 23 11.183 9.566 -14.806 1.00 22.05 H new ATOM 0 HB3 GLN A 23 11.429 9.896 -13.103 1.00 22.05 H new ATOM 0 HG2 GLN A 23 13.752 9.118 -13.248 1.00 2.54 H new ATOM 0 HG3 GLN A 23 13.523 8.658 -14.923 1.00 2.54 H new ATOM 0 HE21 GLN A 23 15.529 10.168 -14.905 1.00 42.21 H new ATOM 0 HE22 GLN A 23 15.197 11.869 -15.246 1.00 42.21 H new ATOM 203 N LEU A 24 10.361 7.149 -11.436 1.00 2.21 N ATOM 204 CA LEU A 24 9.359 7.096 -10.377 1.00 72.43 C ATOM 205 C LEU A 24 9.092 8.486 -9.809 1.00 61.20 C ATOM 206 O LEU A 24 9.902 9.024 -9.054 1.00 13.41 O ATOM 207 CB LEU A 24 9.817 6.155 -9.261 1.00 51.23 C ATOM 208 CG LEU A 24 8.996 6.193 -7.972 1.00 13.50 C ATOM 209 CD1 LEU A 24 8.376 4.833 -7.693 1.00 53.15 C ATOM 210 CD2 LEU A 24 9.861 6.637 -6.801 1.00 61.14 C ATOM 0 H LEU A 24 11.212 6.622 -11.238 1.00 2.21 H new ATOM 0 HA LEU A 24 8.432 6.716 -10.807 1.00 72.43 H new ATOM 0 HB2 LEU A 24 9.805 5.135 -9.645 1.00 51.23 H new ATOM 0 HB3 LEU A 24 10.852 6.392 -9.016 1.00 51.23 H new ATOM 0 HG LEU A 24 8.191 6.917 -8.099 1.00 13.50 H new ATOM 0 HD11 LEU A 24 7.796 4.880 -6.772 1.00 53.15 H new ATOM 0 HD12 LEU A 24 7.723 4.555 -8.520 1.00 53.15 H new ATOM 0 HD13 LEU A 24 9.165 4.088 -7.587 1.00 53.15 H new ATOM 0 HD21 LEU A 24 9.260 6.658 -5.892 1.00 61.14 H new ATOM 0 HD22 LEU A 24 10.687 5.938 -6.673 1.00 61.14 H new ATOM 0 HD23 LEU A 24 10.256 7.634 -6.998 1.00 61.14 H new ATOM 222 N ASP A 25 7.952 9.060 -10.175 1.00 54.13 N ATOM 223 CA ASP A 25 7.576 10.386 -9.699 1.00 41.44 C ATOM 224 C ASP A 25 6.327 10.317 -8.827 1.00 11.05 C ATOM 225 O ASP A 25 5.590 9.331 -8.856 1.00 25.23 O ATOM 226 CB ASP A 25 7.336 11.327 -10.882 1.00 32.44 C ATOM 227 CG ASP A 25 8.564 12.143 -11.231 1.00 4.21 C ATOM 228 OD1 ASP A 25 8.576 13.356 -10.932 1.00 23.25 O ATOM 229 OD2 ASP A 25 9.515 11.570 -11.803 1.00 35.50 O ATOM 0 H ASP A 25 7.272 8.628 -10.800 1.00 54.13 H new ATOM 0 HA ASP A 25 8.397 10.774 -9.096 1.00 41.44 H new ATOM 0 HB2 ASP A 25 7.032 10.743 -11.751 1.00 32.44 H new ATOM 0 HB3 ASP A 25 6.511 12.000 -10.646 1.00 32.44 H new ATOM 234 N PHE A 26 6.095 11.370 -8.050 1.00 32.02 N ATOM 235 CA PHE A 26 4.936 11.428 -7.167 1.00 31.24 C ATOM 236 C PHE A 26 3.751 12.088 -7.866 1.00 43.02 C ATOM 237 O PHE A 26 2.603 11.678 -7.689 1.00 4.03 O ATOM 238 CB PHE A 26 5.280 12.195 -5.888 1.00 50.13 C ATOM 239 CG PHE A 26 6.600 11.802 -5.290 1.00 22.40 C ATOM 240 CD1 PHE A 26 7.778 12.377 -5.739 1.00 22.31 C ATOM 241 CD2 PHE A 26 6.663 10.857 -4.278 1.00 44.03 C ATOM 242 CE1 PHE A 26 8.994 12.016 -5.191 1.00 24.34 C ATOM 243 CE2 PHE A 26 7.877 10.492 -3.726 1.00 13.32 C ATOM 244 CZ PHE A 26 9.044 11.073 -4.182 1.00 14.31 C ATOM 0 H PHE A 26 6.694 12.195 -8.014 1.00 32.02 H new ATOM 0 HA PHE A 26 4.658 10.407 -6.907 1.00 31.24 H new ATOM 0 HB2 PHE A 26 5.293 13.263 -6.107 1.00 50.13 H new ATOM 0 HB3 PHE A 26 4.493 12.030 -5.152 1.00 50.13 H new ATOM 0 HD1 PHE A 26 7.745 13.116 -6.526 1.00 22.31 H new ATOM 0 HD2 PHE A 26 5.753 10.401 -3.916 1.00 44.03 H new ATOM 0 HE1 PHE A 26 9.905 12.471 -5.551 1.00 24.34 H new ATOM 0 HE2 PHE A 26 7.913 9.753 -2.939 1.00 13.32 H new ATOM 0 HZ PHE A 26 9.993 10.791 -3.751 1.00 14.31 H new ATOM 254 N LEU A 27 4.038 13.113 -8.661 1.00 70.24 N ATOM 255 CA LEU A 27 2.997 13.832 -9.388 1.00 63.43 C ATOM 256 C LEU A 27 3.097 13.566 -10.887 1.00 63.10 C ATOM 257 O LEU A 27 3.660 14.355 -11.646 1.00 40.21 O ATOM 258 CB LEU A 27 3.102 15.333 -9.117 1.00 5.31 C ATOM 259 CG LEU A 27 4.496 15.945 -9.260 1.00 5.20 C ATOM 260 CD1 LEU A 27 4.424 17.269 -10.005 1.00 3.35 C ATOM 261 CD2 LEU A 27 5.139 16.134 -7.893 1.00 71.15 C ATOM 0 H LEU A 27 4.982 13.465 -8.819 1.00 70.24 H new ATOM 0 HA LEU A 27 2.029 13.473 -9.038 1.00 63.43 H new ATOM 0 HB2 LEU A 27 2.427 15.853 -9.797 1.00 5.31 H new ATOM 0 HB3 LEU A 27 2.745 15.525 -8.105 1.00 5.31 H new ATOM 0 HG LEU A 27 5.115 15.259 -9.839 1.00 5.20 H new ATOM 0 HD11 LEU A 27 5.425 17.690 -10.097 1.00 3.35 H new ATOM 0 HD12 LEU A 27 4.006 17.105 -10.998 1.00 3.35 H new ATOM 0 HD13 LEU A 27 3.789 17.962 -9.454 1.00 3.35 H new ATOM 0 HD21 LEU A 27 6.130 16.570 -8.014 1.00 71.15 H new ATOM 0 HD22 LEU A 27 4.521 16.799 -7.289 1.00 71.15 H new ATOM 0 HD23 LEU A 27 5.226 15.168 -7.395 1.00 71.15 H new ATOM 273 N PRO A 28 2.537 12.429 -11.325 1.00 70.24 N ATOM 274 CA PRO A 28 2.548 12.034 -12.737 1.00 54.11 C ATOM 275 C PRO A 28 1.651 12.921 -13.594 1.00 10.31 C ATOM 276 O PRO A 28 0.486 13.146 -13.265 1.00 30.12 O ATOM 277 CB PRO A 28 2.011 10.601 -12.709 1.00 23.44 C ATOM 278 CG PRO A 28 1.185 10.530 -11.471 1.00 72.11 C ATOM 279 CD PRO A 28 1.849 11.441 -10.477 1.00 4.23 C ATOM 0 HA PRO A 28 3.541 12.123 -13.177 1.00 54.11 H new ATOM 0 HB2 PRO A 28 1.415 10.384 -13.596 1.00 23.44 H new ATOM 0 HB3 PRO A 28 2.823 9.874 -12.685 1.00 23.44 H new ATOM 0 HG2 PRO A 28 0.161 10.847 -11.667 1.00 72.11 H new ATOM 0 HG3 PRO A 28 1.136 9.509 -11.093 1.00 72.11 H new ATOM 0 HD2 PRO A 28 1.122 11.915 -9.818 1.00 4.23 H new ATOM 0 HD3 PRO A 28 2.550 10.900 -9.842 1.00 4.23 H new ATOM 287 N PHE A 29 2.201 13.423 -14.695 1.00 0.24 N ATOM 288 CA PHE A 29 1.451 14.287 -15.599 1.00 34.22 C ATOM 289 C PHE A 29 0.631 13.460 -16.585 1.00 42.14 C ATOM 290 O PHE A 29 1.174 12.873 -17.522 1.00 40.21 O ATOM 291 CB PHE A 29 2.401 15.214 -16.359 1.00 23.10 C ATOM 292 CG PHE A 29 2.780 16.447 -15.589 1.00 31.52 C ATOM 293 CD1 PHE A 29 2.102 17.638 -15.786 1.00 54.41 C ATOM 294 CD2 PHE A 29 3.815 16.413 -14.668 1.00 14.42 C ATOM 295 CE1 PHE A 29 2.447 18.775 -15.079 1.00 22.43 C ATOM 296 CE2 PHE A 29 4.164 17.546 -13.957 1.00 44.13 C ATOM 297 CZ PHE A 29 3.481 18.728 -14.164 1.00 12.41 C ATOM 0 H PHE A 29 3.164 13.246 -14.983 1.00 0.24 H new ATOM 0 HA PHE A 29 0.768 14.891 -15.001 1.00 34.22 H new ATOM 0 HB2 PHE A 29 3.306 14.663 -16.615 1.00 23.10 H new ATOM 0 HB3 PHE A 29 1.932 15.511 -17.297 1.00 23.10 H new ATOM 0 HD1 PHE A 29 1.294 17.679 -16.501 1.00 54.41 H new ATOM 0 HD2 PHE A 29 4.354 15.492 -14.504 1.00 14.42 H new ATOM 0 HE1 PHE A 29 1.910 19.698 -15.242 1.00 22.43 H new ATOM 0 HE2 PHE A 29 4.971 17.507 -13.240 1.00 44.13 H new ATOM 0 HZ PHE A 29 3.755 19.615 -13.611 1.00 12.41 H new ATOM 307 N HIS A 30 -0.680 13.418 -16.368 1.00 5.32 N ATOM 308 CA HIS A 30 -1.575 12.664 -17.237 1.00 71.33 C ATOM 309 C HIS A 30 -1.930 13.470 -18.483 1.00 10.00 C ATOM 310 O HIS A 30 -2.461 14.577 -18.388 1.00 50.03 O ATOM 311 CB HIS A 30 -2.849 12.281 -16.484 1.00 20.55 C ATOM 312 CG HIS A 30 -3.887 11.636 -17.350 1.00 23.21 C ATOM 313 ND1 HIS A 30 -3.990 10.270 -17.511 1.00 11.22 N ATOM 314 CD2 HIS A 30 -4.872 12.178 -18.104 1.00 24.40 C ATOM 315 CE1 HIS A 30 -4.993 10.000 -18.328 1.00 25.03 C ATOM 316 NE2 HIS A 30 -5.544 11.140 -18.701 1.00 54.35 N ATOM 0 H HIS A 30 -1.146 13.898 -15.597 1.00 5.32 H new ATOM 0 HA HIS A 30 -1.059 11.756 -17.548 1.00 71.33 H new ATOM 0 HB2 HIS A 30 -2.591 11.600 -15.673 1.00 20.55 H new ATOM 0 HB3 HIS A 30 -3.274 13.175 -16.027 1.00 20.55 H new ATOM 0 HD2 HIS A 30 -5.089 13.230 -18.215 1.00 24.40 H new ATOM 0 HE1 HIS A 30 -5.308 9.015 -18.638 1.00 25.03 H new ATOM 0 HE2 HIS A 30 -6.341 11.235 -19.331 1.00 54.35 H new ATOM 324 N CYS A 31 -1.633 12.909 -19.650 1.00 24.50 N ATOM 325 CA CYS A 31 -1.919 13.575 -20.915 1.00 24.23 C ATOM 326 C CYS A 31 -3.349 13.293 -21.367 1.00 25.21 C ATOM 327 O CYS A 31 -3.782 12.142 -21.407 1.00 73.52 O ATOM 328 CB CYS A 31 -0.932 13.117 -21.991 1.00 11.11 C ATOM 329 SG CYS A 31 -0.507 14.406 -23.206 1.00 63.31 S ATOM 0 H CYS A 31 -1.194 11.993 -19.746 1.00 24.50 H new ATOM 0 HA CYS A 31 -1.810 14.649 -20.765 1.00 24.23 H new ATOM 0 HB2 CYS A 31 -0.018 12.773 -21.508 1.00 11.11 H new ATOM 0 HB3 CYS A 31 -1.356 12.262 -22.517 1.00 11.11 H new ATOM 0 HG CYS A 31 -1.597 14.897 -23.717 1.00 63.31 H new ATOM 334 N SER A 32 -4.076 14.352 -21.707 1.00 3.44 N ATOM 335 CA SER A 32 -5.458 14.220 -22.153 1.00 23.14 C ATOM 336 C SER A 32 -5.531 14.120 -23.673 1.00 45.43 C ATOM 337 O SER A 32 -6.575 14.374 -24.274 1.00 43.23 O ATOM 338 CB SER A 32 -6.289 15.409 -21.668 1.00 4.54 C ATOM 339 OG SER A 32 -7.574 14.993 -21.240 1.00 2.23 O ATOM 0 H SER A 32 -3.731 15.312 -21.682 1.00 3.44 H new ATOM 0 HA SER A 32 -5.865 13.304 -21.726 1.00 23.14 H new ATOM 0 HB2 SER A 32 -5.773 15.907 -20.847 1.00 4.54 H new ATOM 0 HB3 SER A 32 -6.389 16.139 -22.471 1.00 4.54 H new ATOM 0 HG SER A 32 -8.085 15.771 -20.934 1.00 2.23 H new ATOM 345 N PHE A 33 -4.413 13.749 -24.290 1.00 14.02 N ATOM 346 CA PHE A 33 -4.349 13.616 -25.741 1.00 3.45 C ATOM 347 C PHE A 33 -4.017 12.182 -26.141 1.00 74.13 C ATOM 348 O PHE A 33 -4.663 11.605 -27.017 1.00 30.33 O ATOM 349 CB PHE A 33 -3.302 14.573 -26.315 1.00 41.11 C ATOM 350 CG PHE A 33 -3.311 15.930 -25.670 1.00 74.43 C ATOM 351 CD1 PHE A 33 -4.506 16.586 -25.425 1.00 55.53 C ATOM 352 CD2 PHE A 33 -2.125 16.548 -25.310 1.00 11.14 C ATOM 353 CE1 PHE A 33 -4.519 17.835 -24.832 1.00 22.33 C ATOM 354 CE2 PHE A 33 -2.131 17.796 -24.715 1.00 73.23 C ATOM 355 CZ PHE A 33 -3.329 18.440 -24.477 1.00 54.52 C ATOM 0 H PHE A 33 -3.540 13.535 -23.808 1.00 14.02 H new ATOM 0 HA PHE A 33 -5.327 13.871 -26.149 1.00 3.45 H new ATOM 0 HB2 PHE A 33 -2.313 14.130 -26.197 1.00 41.11 H new ATOM 0 HB3 PHE A 33 -3.474 14.687 -27.385 1.00 41.11 H new ATOM 0 HD1 PHE A 33 -5.439 16.116 -25.700 1.00 55.53 H new ATOM 0 HD2 PHE A 33 -1.185 16.050 -25.496 1.00 11.14 H new ATOM 0 HE1 PHE A 33 -5.457 18.336 -24.647 1.00 22.33 H new ATOM 0 HE2 PHE A 33 -1.200 18.267 -24.437 1.00 73.23 H new ATOM 0 HZ PHE A 33 -3.336 19.416 -24.014 1.00 54.52 H new ATOM 365 N CYS A 34 -3.006 11.612 -25.495 1.00 20.12 N ATOM 366 CA CYS A 34 -2.586 10.246 -25.783 1.00 34.32 C ATOM 367 C CYS A 34 -2.998 9.302 -24.657 1.00 23.44 C ATOM 368 O CYS A 34 -2.984 8.082 -24.819 1.00 4.30 O ATOM 369 CB CYS A 34 -1.071 10.187 -25.984 1.00 40.13 C ATOM 370 SG CYS A 34 -0.107 10.704 -24.528 1.00 4.50 S ATOM 0 H CYS A 34 -2.462 12.075 -24.768 1.00 20.12 H new ATOM 0 HA CYS A 34 -3.080 9.927 -26.701 1.00 34.32 H new ATOM 0 HB2 CYS A 34 -0.790 9.168 -26.249 1.00 40.13 H new ATOM 0 HB3 CYS A 34 -0.802 10.822 -26.828 1.00 40.13 H new ATOM 0 HG CYS A 34 0.878 11.463 -24.907 1.00 4.50 H new ATOM 375 N ASN A 35 -3.364 9.875 -23.515 1.00 41.40 N ATOM 376 CA ASN A 35 -3.779 9.086 -22.361 1.00 70.54 C ATOM 377 C ASN A 35 -2.607 8.288 -21.798 1.00 22.10 C ATOM 378 O ASN A 35 -2.647 7.059 -21.747 1.00 53.24 O ATOM 379 CB ASN A 35 -4.916 8.138 -22.748 1.00 71.15 C ATOM 380 CG ASN A 35 -5.870 7.879 -21.598 1.00 51.43 C ATOM 381 OD1 ASN A 35 -5.701 6.925 -20.840 1.00 31.24 O ATOM 382 ND2 ASN A 35 -6.880 8.731 -21.464 1.00 42.55 N ATOM 0 H ASN A 35 -3.382 10.884 -23.364 1.00 41.40 H new ATOM 0 HA ASN A 35 -4.132 9.772 -21.591 1.00 70.54 H new ATOM 0 HB2 ASN A 35 -5.469 8.561 -23.587 1.00 71.15 H new ATOM 0 HB3 ASN A 35 -4.496 7.191 -23.088 1.00 71.15 H new ATOM 0 HD21 ASN A 35 -7.554 8.608 -20.709 1.00 42.55 H new ATOM 0 HD22 ASN A 35 -6.981 9.509 -22.116 1.00 42.55 H new ATOM 389 N GLU A 36 -1.564 8.997 -21.375 1.00 75.43 N ATOM 390 CA GLU A 36 -0.381 8.354 -20.816 1.00 12.03 C ATOM 391 C GLU A 36 0.258 9.231 -19.743 1.00 2.10 C ATOM 392 O GLU A 36 0.167 10.458 -19.793 1.00 61.25 O ATOM 393 CB GLU A 36 0.636 8.057 -21.920 1.00 15.10 C ATOM 394 CG GLU A 36 0.236 6.900 -22.820 1.00 51.22 C ATOM 395 CD GLU A 36 1.389 5.959 -23.107 1.00 24.53 C ATOM 396 OE1 GLU A 36 1.544 4.966 -22.365 1.00 71.23 O ATOM 397 OE2 GLU A 36 2.138 6.215 -24.073 1.00 74.24 O ATOM 0 H GLU A 36 -1.515 10.015 -21.409 1.00 75.43 H new ATOM 0 HA GLU A 36 -0.692 7.415 -20.357 1.00 12.03 H new ATOM 0 HB2 GLU A 36 0.770 8.951 -22.529 1.00 15.10 H new ATOM 0 HB3 GLU A 36 1.601 7.835 -21.464 1.00 15.10 H new ATOM 0 HG2 GLU A 36 -0.575 6.343 -22.350 1.00 51.22 H new ATOM 0 HG3 GLU A 36 -0.150 7.293 -23.761 1.00 51.22 H new ATOM 404 N ASP A 37 0.904 8.593 -18.773 1.00 62.04 N ATOM 405 CA ASP A 37 1.560 9.314 -17.688 1.00 75.31 C ATOM 406 C ASP A 37 3.052 9.468 -17.962 1.00 42.40 C ATOM 407 O ASP A 37 3.687 8.574 -18.521 1.00 44.11 O ATOM 408 CB ASP A 37 1.345 8.585 -16.361 1.00 12.04 C ATOM 409 CG ASP A 37 -0.083 8.698 -15.863 1.00 23.14 C ATOM 410 OD1 ASP A 37 -0.343 9.562 -14.999 1.00 61.35 O ATOM 411 OD2 ASP A 37 -0.939 7.922 -16.335 1.00 75.43 O ATOM 0 H ASP A 37 0.987 7.578 -18.716 1.00 62.04 H new ATOM 0 HA ASP A 37 1.117 10.308 -17.624 1.00 75.31 H new ATOM 0 HB2 ASP A 37 1.602 7.533 -16.482 1.00 12.04 H new ATOM 0 HB3 ASP A 37 2.022 8.994 -15.611 1.00 12.04 H new ATOM 416 N PHE A 38 3.606 10.609 -17.566 1.00 2.45 N ATOM 417 CA PHE A 38 5.024 10.882 -17.770 1.00 40.51 C ATOM 418 C PHE A 38 5.557 11.825 -16.695 1.00 21.55 C ATOM 419 O PHE A 38 4.880 12.771 -16.291 1.00 23.44 O ATOM 420 CB PHE A 38 5.253 11.490 -19.155 1.00 44.15 C ATOM 421 CG PHE A 38 4.720 10.645 -20.277 1.00 30.24 C ATOM 422 CD1 PHE A 38 5.429 9.544 -20.730 1.00 10.03 C ATOM 423 CD2 PHE A 38 3.510 10.951 -20.878 1.00 12.44 C ATOM 424 CE1 PHE A 38 4.941 8.764 -21.761 1.00 32.20 C ATOM 425 CE2 PHE A 38 3.016 10.175 -21.909 1.00 24.41 C ATOM 426 CZ PHE A 38 3.733 9.080 -22.352 1.00 3.31 C ATOM 0 H PHE A 38 3.095 11.360 -17.102 1.00 2.45 H new ATOM 0 HA PHE A 38 5.564 9.938 -17.700 1.00 40.51 H new ATOM 0 HB2 PHE A 38 4.781 12.472 -19.194 1.00 44.15 H new ATOM 0 HB3 PHE A 38 6.322 11.644 -19.303 1.00 44.15 H new ATOM 0 HD1 PHE A 38 6.374 9.293 -20.272 1.00 10.03 H new ATOM 0 HD2 PHE A 38 2.946 11.806 -20.537 1.00 12.44 H new ATOM 0 HE1 PHE A 38 5.503 7.908 -22.104 1.00 32.20 H new ATOM 0 HE2 PHE A 38 2.071 10.424 -22.368 1.00 24.41 H new ATOM 0 HZ PHE A 38 3.350 8.473 -23.159 1.00 3.31 H new ATOM 436 N CYS A 39 6.775 11.558 -16.234 1.00 51.42 N ATOM 437 CA CYS A 39 7.400 12.380 -15.205 1.00 64.10 C ATOM 438 C CYS A 39 7.323 13.860 -15.569 1.00 63.10 C ATOM 439 O CYS A 39 7.173 14.215 -16.738 1.00 10.31 O ATOM 440 CB CYS A 39 8.861 11.967 -15.011 1.00 34.33 C ATOM 441 SG CYS A 39 9.984 12.570 -16.312 1.00 74.21 S ATOM 0 H CYS A 39 7.348 10.779 -16.557 1.00 51.42 H new ATOM 0 HA CYS A 39 6.858 12.225 -14.272 1.00 64.10 H new ATOM 0 HB2 CYS A 39 9.207 12.338 -14.046 1.00 34.33 H new ATOM 0 HB3 CYS A 39 8.918 10.879 -14.973 1.00 34.33 H new ATOM 0 HG CYS A 39 11.216 12.384 -15.942 1.00 74.21 H new ATOM 446 N SER A 40 7.428 14.718 -14.559 1.00 55.14 N ATOM 447 CA SER A 40 7.366 16.159 -14.772 1.00 2.41 C ATOM 448 C SER A 40 8.379 16.597 -15.825 1.00 64.14 C ATOM 449 O SER A 40 8.119 17.506 -16.613 1.00 23.44 O ATOM 450 CB SER A 40 7.626 16.901 -13.459 1.00 53.33 C ATOM 451 OG SER A 40 7.161 16.152 -12.350 1.00 11.33 O ATOM 0 H SER A 40 7.556 14.440 -13.586 1.00 55.14 H new ATOM 0 HA SER A 40 6.366 16.406 -15.130 1.00 2.41 H new ATOM 0 HB2 SER A 40 8.694 17.092 -13.351 1.00 53.33 H new ATOM 0 HB3 SER A 40 7.129 17.871 -13.481 1.00 53.33 H new ATOM 0 HG SER A 40 7.340 16.646 -11.523 1.00 11.33 H new ATOM 457 N ASN A 41 9.536 15.942 -15.833 1.00 1.25 N ATOM 458 CA ASN A 41 10.590 16.263 -16.788 1.00 51.13 C ATOM 459 C ASN A 41 10.113 16.037 -18.220 1.00 23.22 C ATOM 460 O ASN A 41 10.595 16.678 -19.155 1.00 14.14 O ATOM 461 CB ASN A 41 11.833 15.414 -16.513 1.00 12.45 C ATOM 462 CG ASN A 41 13.106 16.238 -16.507 1.00 11.53 C ATOM 463 OD1 ASN A 41 13.649 16.570 -17.561 1.00 15.33 O ATOM 464 ND2 ASN A 41 13.589 16.573 -15.316 1.00 32.54 N ATOM 0 H ASN A 41 9.767 15.186 -15.189 1.00 1.25 H new ATOM 0 HA ASN A 41 10.845 17.316 -16.670 1.00 51.13 H new ATOM 0 HB2 ASN A 41 11.723 14.914 -15.551 1.00 12.45 H new ATOM 0 HB3 ASN A 41 11.912 14.634 -17.270 1.00 12.45 H new ATOM 0 HD21 ASN A 41 14.443 17.127 -15.249 1.00 32.54 H new ATOM 0 HD22 ASN A 41 13.106 16.276 -14.468 1.00 32.54 H new ATOM 471 N HIS A 42 9.164 15.121 -18.384 1.00 31.01 N ATOM 472 CA HIS A 42 8.621 14.811 -19.702 1.00 33.35 C ATOM 473 C HIS A 42 7.129 15.124 -19.761 1.00 74.44 C ATOM 474 O HIS A 42 6.407 14.594 -20.607 1.00 0.13 O ATOM 475 CB HIS A 42 8.859 13.339 -20.041 1.00 41.12 C ATOM 476 CG HIS A 42 10.287 13.022 -20.361 1.00 44.14 C ATOM 477 ND1 HIS A 42 11.041 12.126 -19.633 1.00 1.21 N ATOM 478 CD2 HIS A 42 11.099 13.486 -21.340 1.00 3.20 C ATOM 479 CE1 HIS A 42 12.255 12.054 -20.149 1.00 3.35 C ATOM 480 NE2 HIS A 42 12.317 12.870 -21.186 1.00 35.42 N ATOM 0 H HIS A 42 8.755 14.581 -17.621 1.00 31.01 H new ATOM 0 HA HIS A 42 9.134 15.433 -20.436 1.00 33.35 H new ATOM 0 HB2 HIS A 42 8.539 12.724 -19.200 1.00 41.12 H new ATOM 0 HB3 HIS A 42 8.235 13.065 -20.892 1.00 41.12 H new ATOM 0 HD2 HIS A 42 10.838 14.207 -22.101 1.00 3.20 H new ATOM 0 HE1 HIS A 42 13.060 11.433 -19.785 1.00 3.35 H new ATOM 0 HE2 HIS A 42 13.136 13.018 -21.776 1.00 35.42 H new ATOM 488 N ARG A 43 6.673 15.986 -18.859 1.00 2.13 N ATOM 489 CA ARG A 43 5.267 16.368 -18.808 1.00 31.51 C ATOM 490 C ARG A 43 4.814 16.953 -20.142 1.00 73.43 C ATOM 491 O ARG A 43 3.684 16.728 -20.579 1.00 63.25 O ATOM 492 CB ARG A 43 5.032 17.383 -17.688 1.00 20.42 C ATOM 493 CG ARG A 43 5.734 18.712 -17.913 1.00 72.23 C ATOM 494 CD ARG A 43 5.683 19.587 -16.671 1.00 33.35 C ATOM 495 NE ARG A 43 6.396 20.847 -16.859 1.00 12.22 N ATOM 496 CZ ARG A 43 6.250 21.900 -16.063 1.00 15.34 C ATOM 497 NH1 ARG A 43 5.421 21.844 -15.029 1.00 53.33 N ATOM 498 NH2 ARG A 43 6.934 23.012 -16.299 1.00 54.50 N ATOM 0 H ARG A 43 7.257 16.434 -18.153 1.00 2.13 H new ATOM 0 HA ARG A 43 4.680 15.472 -18.606 1.00 31.51 H new ATOM 0 HB2 ARG A 43 3.961 17.560 -17.588 1.00 20.42 H new ATOM 0 HB3 ARG A 43 5.374 16.956 -16.745 1.00 20.42 H new ATOM 0 HG2 ARG A 43 6.773 18.533 -18.191 1.00 72.23 H new ATOM 0 HG3 ARG A 43 5.266 19.235 -18.747 1.00 72.23 H new ATOM 0 HD2 ARG A 43 4.644 19.793 -16.416 1.00 33.35 H new ATOM 0 HD3 ARG A 43 6.117 19.047 -15.829 1.00 33.35 H new ATOM 0 HE ARG A 43 7.042 20.923 -17.645 1.00 12.22 H new ATOM 0 HH11 ARG A 43 4.894 20.991 -14.844 1.00 53.33 H new ATOM 0 HH12 ARG A 43 5.311 22.654 -14.419 1.00 53.33 H new ATOM 0 HH21 ARG A 43 7.573 23.059 -17.093 1.00 54.50 H new ATOM 0 HH22 ARG A 43 6.821 23.820 -15.687 1.00 54.50 H new ATOM 512 N LEU A 44 5.701 17.704 -20.785 1.00 0.14 N ATOM 513 CA LEU A 44 5.393 18.322 -22.069 1.00 53.45 C ATOM 514 C LEU A 44 4.872 17.287 -23.061 1.00 15.01 C ATOM 515 O LEU A 44 4.949 16.083 -22.816 1.00 64.25 O ATOM 516 CB LEU A 44 6.635 19.010 -22.638 1.00 64.43 C ATOM 517 CG LEU A 44 7.391 19.931 -21.680 1.00 14.30 C ATOM 518 CD1 LEU A 44 8.619 20.516 -22.359 1.00 23.00 C ATOM 519 CD2 LEU A 44 6.478 21.041 -21.177 1.00 23.51 C ATOM 0 H LEU A 44 6.640 17.900 -20.438 1.00 0.14 H new ATOM 0 HA LEU A 44 4.614 19.067 -21.907 1.00 53.45 H new ATOM 0 HB2 LEU A 44 7.323 18.241 -22.989 1.00 64.43 H new ATOM 0 HB3 LEU A 44 6.336 19.592 -23.510 1.00 64.43 H new ATOM 0 HG LEU A 44 7.721 19.342 -20.824 1.00 14.30 H new ATOM 0 HD11 LEU A 44 9.144 21.169 -21.662 1.00 23.00 H new ATOM 0 HD12 LEU A 44 9.282 19.709 -22.670 1.00 23.00 H new ATOM 0 HD13 LEU A 44 8.312 21.091 -23.233 1.00 23.00 H new ATOM 0 HD21 LEU A 44 7.032 21.687 -20.496 1.00 23.51 H new ATOM 0 HD22 LEU A 44 6.119 21.628 -22.022 1.00 23.51 H new ATOM 0 HD23 LEU A 44 5.629 20.604 -20.652 1.00 23.51 H new ATOM 531 N LYS A 45 4.342 17.764 -24.182 1.00 75.43 N ATOM 532 CA LYS A 45 3.810 16.881 -25.214 1.00 23.53 C ATOM 533 C LYS A 45 4.939 16.218 -25.997 1.00 41.22 C ATOM 534 O LYS A 45 5.078 14.996 -25.988 1.00 23.31 O ATOM 535 CB LYS A 45 2.904 17.663 -26.167 1.00 44.11 C ATOM 536 CG LYS A 45 1.437 17.287 -26.058 1.00 31.21 C ATOM 537 CD LYS A 45 0.567 18.175 -26.932 1.00 21.50 C ATOM 538 CE LYS A 45 0.802 17.903 -28.410 1.00 41.51 C ATOM 539 NZ LYS A 45 0.830 19.161 -29.207 1.00 52.10 N ATOM 0 H LYS A 45 4.269 18.758 -24.399 1.00 75.43 H new ATOM 0 HA LYS A 45 3.225 16.102 -24.725 1.00 23.53 H new ATOM 0 HB2 LYS A 45 3.013 18.729 -25.966 1.00 44.11 H new ATOM 0 HB3 LYS A 45 3.238 17.496 -27.191 1.00 44.11 H new ATOM 0 HG2 LYS A 45 1.305 16.245 -26.351 1.00 31.21 H new ATOM 0 HG3 LYS A 45 1.115 17.370 -25.020 1.00 31.21 H new ATOM 0 HD2 LYS A 45 -0.483 18.007 -26.692 1.00 21.50 H new ATOM 0 HD3 LYS A 45 0.780 19.222 -26.715 1.00 21.50 H new ATOM 0 HE2 LYS A 45 1.745 17.372 -28.536 1.00 41.51 H new ATOM 0 HE3 LYS A 45 0.016 17.250 -28.789 1.00 41.51 H new ATOM 0 HZ1 LYS A 45 0.992 18.934 -30.209 1.00 52.10 H new ATOM 0 HZ2 LYS A 45 -0.079 19.656 -29.107 1.00 52.10 H new ATOM 0 HZ3 LYS A 45 1.597 19.773 -28.862 1.00 52.10 H new ATOM 553 N GLU A 46 5.743 17.034 -26.673 1.00 32.15 N ATOM 554 CA GLU A 46 6.860 16.525 -27.460 1.00 54.32 C ATOM 555 C GLU A 46 7.778 15.658 -26.605 1.00 22.44 C ATOM 556 O GLU A 46 8.421 14.734 -27.105 1.00 11.41 O ATOM 557 CB GLU A 46 7.654 17.684 -28.067 1.00 72.22 C ATOM 558 CG GLU A 46 8.514 18.427 -27.059 1.00 33.45 C ATOM 559 CD GLU A 46 8.938 19.797 -27.551 1.00 22.34 C ATOM 560 OE1 GLU A 46 9.479 20.577 -26.740 1.00 44.43 O ATOM 561 OE2 GLU A 46 8.729 20.088 -28.747 1.00 70.41 O ATOM 0 H GLU A 46 5.641 18.049 -26.691 1.00 32.15 H new ATOM 0 HA GLU A 46 6.455 15.911 -28.264 1.00 54.32 H new ATOM 0 HB2 GLU A 46 8.292 17.299 -28.862 1.00 72.22 H new ATOM 0 HB3 GLU A 46 6.960 18.387 -28.528 1.00 72.22 H new ATOM 0 HG2 GLU A 46 7.962 18.535 -26.126 1.00 33.45 H new ATOM 0 HG3 GLU A 46 9.401 17.834 -26.837 1.00 33.45 H new ATOM 568 N ASP A 47 7.835 15.962 -25.313 1.00 32.43 N ATOM 569 CA ASP A 47 8.674 15.210 -24.387 1.00 11.05 C ATOM 570 C ASP A 47 8.438 13.710 -24.534 1.00 40.13 C ATOM 571 O ASP A 47 9.379 12.939 -24.728 1.00 54.30 O ATOM 572 CB ASP A 47 8.395 15.643 -22.946 1.00 44.23 C ATOM 573 CG ASP A 47 9.286 16.787 -22.503 1.00 43.13 C ATOM 574 OD1 ASP A 47 10.341 16.997 -23.138 1.00 13.40 O ATOM 575 OD2 ASP A 47 8.929 17.471 -21.521 1.00 45.42 O ATOM 0 H ASP A 47 7.310 16.724 -24.883 1.00 32.43 H new ATOM 0 HA ASP A 47 9.716 15.421 -24.627 1.00 11.05 H new ATOM 0 HB2 ASP A 47 7.351 15.943 -22.855 1.00 44.23 H new ATOM 0 HB3 ASP A 47 8.541 14.793 -22.279 1.00 44.23 H new ATOM 580 N HIS A 48 7.176 13.303 -24.441 1.00 23.55 N ATOM 581 CA HIS A 48 6.817 11.894 -24.563 1.00 53.33 C ATOM 582 C HIS A 48 6.378 11.568 -25.988 1.00 24.32 C ATOM 583 O HIS A 48 5.694 10.572 -26.225 1.00 34.03 O ATOM 584 CB HIS A 48 5.699 11.544 -23.580 1.00 61.15 C ATOM 585 CG HIS A 48 4.430 12.302 -23.822 1.00 30.24 C ATOM 586 ND1 HIS A 48 4.054 13.397 -23.073 1.00 51.24 N ATOM 587 CD2 HIS A 48 3.449 12.118 -24.736 1.00 31.53 C ATOM 588 CE1 HIS A 48 2.895 13.853 -23.516 1.00 24.04 C ATOM 589 NE2 HIS A 48 2.507 13.094 -24.525 1.00 11.15 N ATOM 0 H HIS A 48 6.386 13.928 -24.282 1.00 23.55 H new ATOM 0 HA HIS A 48 7.698 11.297 -24.327 1.00 53.33 H new ATOM 0 HB2 HIS A 48 5.492 10.476 -23.643 1.00 61.15 H new ATOM 0 HB3 HIS A 48 6.043 11.743 -22.565 1.00 61.15 H new ATOM 0 HD2 HIS A 48 3.414 11.347 -25.491 1.00 31.53 H new ATOM 0 HE1 HIS A 48 2.357 14.702 -23.120 1.00 24.04 H new ATOM 0 HE2 HIS A 48 1.647 13.214 -25.060 1.00 11.15 H new ATOM 597 N HIS A 49 6.777 12.413 -26.933 1.00 41.00 N ATOM 598 CA HIS A 49 6.425 12.214 -28.334 1.00 41.15 C ATOM 599 C HIS A 49 4.931 11.947 -28.487 1.00 33.13 C ATOM 600 O HIS A 49 4.525 10.922 -29.035 1.00 64.33 O ATOM 601 CB HIS A 49 7.225 11.052 -28.923 1.00 64.12 C ATOM 602 CG HIS A 49 8.688 11.342 -29.064 1.00 52.54 C ATOM 603 ND1 HIS A 49 9.176 12.567 -29.467 1.00 43.51 N ATOM 604 CD2 HIS A 49 9.771 10.559 -28.852 1.00 73.43 C ATOM 605 CE1 HIS A 49 10.496 12.524 -29.498 1.00 43.03 C ATOM 606 NE2 HIS A 49 10.882 11.316 -29.129 1.00 2.00 N ATOM 0 H HIS A 49 7.344 13.242 -26.754 1.00 41.00 H new ATOM 0 HA HIS A 49 6.670 13.127 -28.877 1.00 41.15 H new ATOM 0 HB2 HIS A 49 7.096 10.175 -28.289 1.00 64.12 H new ATOM 0 HB3 HIS A 49 6.817 10.800 -29.902 1.00 64.12 H new ATOM 0 HD2 HIS A 49 9.763 9.530 -28.525 1.00 73.43 H new ATOM 0 HE1 HIS A 49 11.148 13.338 -29.777 1.00 43.03 H new ATOM 0 HE2 HIS A 49 11.849 10.997 -29.061 1.00 2.00 H new ATOM 614 N CYS A 50 4.116 12.875 -27.997 1.00 13.20 N ATOM 615 CA CYS A 50 2.666 12.740 -28.077 1.00 3.31 C ATOM 616 C CYS A 50 2.224 12.460 -29.510 1.00 44.04 C ATOM 617 O CYS A 50 2.638 13.148 -30.444 1.00 34.10 O ATOM 618 CB CYS A 50 1.986 14.010 -27.561 1.00 32.43 C ATOM 619 SG CYS A 50 0.238 13.782 -27.101 1.00 73.34 S ATOM 0 H CYS A 50 4.435 13.729 -27.540 1.00 13.20 H new ATOM 0 HA CYS A 50 2.369 11.897 -27.453 1.00 3.31 H new ATOM 0 HB2 CYS A 50 2.534 14.376 -26.693 1.00 32.43 H new ATOM 0 HB3 CYS A 50 2.051 14.782 -28.328 1.00 32.43 H new ATOM 0 HG CYS A 50 -0.361 14.936 -27.085 1.00 73.34 H new