USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 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 -56:sc= 0.327 USER MOD Set 1.2: A 34 CYS SG : rot -138:sc= -0.427 USER MOD Set 1.3: A 48 HIS : no HD1:sc= -2.14 K(o=-2.8,f=-5.8) USER MOD Set 1.4: A 50 CYS SG : rot -120:sc= -0.611 USER MOD Set 2.1: A 18 CYS SG : rot 175:sc= 0.234 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -0.232 USER MOD Set 2.3: A 23 GLN : amide:sc= -0.0165 K(o=-0.68,f=-1.3) USER MOD Set 2.4: A 39 CYS SG : rot -131:sc= -0.195 USER MOD Set 2.5: A 42 HIS : no HD1:sc= -0.472 X(o=-0.68,f=-0.41) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -0.956 K(o=-0.96,f=-4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0474 X(o=-0.047,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.235 X(o=0.24,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0.0261 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -121:sc= 1.43 (180deg=-0.463) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 2.466 5.752 -7.736 1.00 24.10 N ATOM 66 CA GLY A 15 3.165 6.591 -8.692 1.00 53.20 C ATOM 67 C GLY A 15 3.266 5.949 -10.061 1.00 42.45 C ATOM 68 O GLY A 15 3.366 4.728 -10.177 1.00 61.34 O ATOM 0 HA2 GLY A 15 2.647 7.546 -8.779 1.00 53.20 H new ATOM 0 HA3 GLY A 15 4.167 6.804 -8.319 1.00 53.20 H new ATOM 72 N LYS A 16 3.239 6.774 -11.103 1.00 60.10 N ATOM 73 CA LYS A 16 3.328 6.281 -12.472 1.00 63.13 C ATOM 74 C LYS A 16 4.726 6.503 -13.041 1.00 3.14 C ATOM 75 O LYS A 16 5.339 7.548 -12.818 1.00 21.34 O ATOM 76 CB LYS A 16 2.291 6.977 -13.356 1.00 14.34 C ATOM 77 CG LYS A 16 1.270 6.028 -13.960 1.00 25.24 C ATOM 78 CD LYS A 16 -0.145 6.389 -13.540 1.00 25.13 C ATOM 79 CE LYS A 16 -1.126 5.277 -13.875 1.00 34.41 C ATOM 80 NZ LYS A 16 -1.561 5.331 -15.298 1.00 71.12 N ATOM 0 H LYS A 16 3.156 7.788 -11.025 1.00 60.10 H new ATOM 0 HA LYS A 16 3.125 5.210 -12.459 1.00 63.13 H new ATOM 0 HB2 LYS A 16 1.769 7.730 -12.765 1.00 14.34 H new ATOM 0 HB3 LYS A 16 2.806 7.503 -14.160 1.00 14.34 H new ATOM 0 HG2 LYS A 16 1.346 6.055 -15.047 1.00 25.24 H new ATOM 0 HG3 LYS A 16 1.493 5.007 -13.650 1.00 25.24 H new ATOM 0 HD2 LYS A 16 -0.169 6.586 -12.468 1.00 25.13 H new ATOM 0 HD3 LYS A 16 -0.451 7.308 -14.040 1.00 25.13 H new ATOM 0 HE2 LYS A 16 -0.663 4.311 -13.673 1.00 34.41 H new ATOM 0 HE3 LYS A 16 -1.998 5.354 -13.226 1.00 34.41 H new ATOM 0 HZ1 LYS A 16 -2.229 4.557 -15.486 1.00 71.12 H new ATOM 0 HZ2 LYS A 16 -2.026 6.242 -15.485 1.00 71.12 H new ATOM 0 HZ3 LYS A 16 -0.732 5.232 -15.918 1.00 71.12 H new ATOM 94 N HIS A 17 5.225 5.515 -13.777 1.00 12.01 N ATOM 95 CA HIS A 17 6.550 5.604 -14.379 1.00 43.11 C ATOM 96 C HIS A 17 6.469 6.183 -15.788 1.00 70.24 C ATOM 97 O HIS A 17 5.583 5.828 -16.566 1.00 52.04 O ATOM 98 CB HIS A 17 7.209 4.225 -14.419 1.00 4.12 C ATOM 99 CG HIS A 17 7.068 3.457 -13.141 1.00 24.12 C ATOM 100 ND1 HIS A 17 5.896 2.838 -12.760 1.00 3.20 N ATOM 101 CD2 HIS A 17 7.961 3.207 -12.155 1.00 4.44 C ATOM 102 CE1 HIS A 17 6.074 2.243 -11.594 1.00 50.01 C ATOM 103 NE2 HIS A 17 7.319 2.452 -11.205 1.00 71.52 N ATOM 0 H HIS A 17 4.732 4.644 -13.971 1.00 12.01 H new ATOM 0 HA HIS A 17 7.156 6.270 -13.766 1.00 43.11 H new ATOM 0 HB2 HIS A 17 6.771 3.646 -15.232 1.00 4.12 H new ATOM 0 HB3 HIS A 17 8.268 4.344 -14.647 1.00 4.12 H new ATOM 0 HD1 HIS A 17 5.027 2.839 -13.295 1.00 3.20 H new ATOM 0 HD2 HIS A 17 8.988 3.540 -12.122 1.00 4.44 H new ATOM 0 HE1 HIS A 17 5.328 1.681 -11.051 1.00 50.01 H new ATOM 111 N CYS A 18 7.398 7.076 -16.111 1.00 5.14 N ATOM 112 CA CYS A 18 7.432 7.705 -17.425 1.00 50.42 C ATOM 113 C CYS A 18 7.385 6.656 -18.532 1.00 65.00 C ATOM 114 O CYS A 18 7.890 5.546 -18.370 1.00 64.51 O ATOM 115 CB CYS A 18 8.691 8.562 -17.572 1.00 23.21 C ATOM 116 SG CYS A 18 8.636 9.732 -18.967 1.00 2.44 S ATOM 0 H CYS A 18 8.139 7.381 -15.479 1.00 5.14 H new ATOM 0 HA CYS A 18 6.554 8.344 -17.517 1.00 50.42 H new ATOM 0 HB2 CYS A 18 8.847 9.121 -16.649 1.00 23.21 H new ATOM 0 HB3 CYS A 18 9.552 7.905 -17.696 1.00 23.21 H new ATOM 0 HG CYS A 18 9.697 10.483 -18.946 1.00 2.44 H new ATOM 121 N ALA A 19 6.776 7.017 -19.657 1.00 20.24 N ATOM 122 CA ALA A 19 6.665 6.108 -20.791 1.00 4.11 C ATOM 123 C ALA A 19 7.736 6.402 -21.836 1.00 52.24 C ATOM 124 O ALA A 19 7.641 5.954 -22.979 1.00 70.22 O ATOM 125 CB ALA A 19 5.279 6.204 -21.411 1.00 21.14 C ATOM 0 H ALA A 19 6.352 7.933 -19.807 1.00 20.24 H new ATOM 0 HA ALA A 19 6.818 5.092 -20.427 1.00 4.11 H new ATOM 0 HB1 ALA A 19 5.211 5.520 -22.257 1.00 21.14 H new ATOM 0 HB2 ALA A 19 4.528 5.938 -20.667 1.00 21.14 H new ATOM 0 HB3 ALA A 19 5.104 7.224 -21.754 1.00 21.14 H new ATOM 131 N TYR A 20 8.753 7.158 -21.438 1.00 52.34 N ATOM 132 CA TYR A 20 9.840 7.515 -22.342 1.00 73.04 C ATOM 133 C TYR A 20 11.196 7.249 -21.696 1.00 33.03 C ATOM 134 O TYR A 20 12.126 6.774 -22.348 1.00 74.40 O ATOM 135 CB TYR A 20 9.734 8.987 -22.745 1.00 21.11 C ATOM 136 CG TYR A 20 10.781 9.417 -23.747 1.00 43.21 C ATOM 137 CD1 TYR A 20 12.003 9.929 -23.328 1.00 24.41 C ATOM 138 CD2 TYR A 20 10.549 9.313 -25.113 1.00 14.41 C ATOM 139 CE1 TYR A 20 12.963 10.324 -24.240 1.00 20.22 C ATOM 140 CE2 TYR A 20 11.503 9.705 -26.032 1.00 31.41 C ATOM 141 CZ TYR A 20 12.708 10.209 -25.591 1.00 3.35 C ATOM 142 OH TYR A 20 13.661 10.602 -26.503 1.00 31.52 O ATOM 0 H TYR A 20 8.847 7.536 -20.495 1.00 52.34 H new ATOM 0 HA TYR A 20 9.755 6.894 -23.234 1.00 73.04 H new ATOM 0 HB2 TYR A 20 8.745 9.170 -23.165 1.00 21.11 H new ATOM 0 HB3 TYR A 20 9.821 9.607 -21.852 1.00 21.11 H new ATOM 0 HD1 TYR A 20 12.206 10.020 -22.271 1.00 24.41 H new ATOM 0 HD2 TYR A 20 9.606 8.919 -25.462 1.00 14.41 H new ATOM 0 HE1 TYR A 20 13.907 10.720 -23.897 1.00 20.22 H new ATOM 0 HE2 TYR A 20 11.306 9.617 -27.090 1.00 31.41 H new ATOM 0 HH TYR A 20 13.325 10.455 -27.412 1.00 31.52 H new ATOM 152 N CYS A 21 11.300 7.559 -20.408 1.00 24.33 N ATOM 153 CA CYS A 21 12.541 7.354 -19.670 1.00 0.11 C ATOM 154 C CYS A 21 12.350 6.324 -18.560 1.00 43.30 C ATOM 155 O CYS A 21 13.320 5.808 -18.005 1.00 63.11 O ATOM 156 CB CYS A 21 13.029 8.676 -19.075 1.00 43.53 C ATOM 157 SG CYS A 21 12.164 9.171 -17.550 1.00 71.53 S ATOM 0 H CYS A 21 10.540 7.953 -19.854 1.00 24.33 H new ATOM 0 HA CYS A 21 13.291 6.978 -20.366 1.00 0.11 H new ATOM 0 HB2 CYS A 21 14.096 8.596 -18.865 1.00 43.53 H new ATOM 0 HB3 CYS A 21 12.909 9.463 -19.819 1.00 43.53 H new ATOM 0 HG CYS A 21 12.648 10.299 -17.123 1.00 71.53 H new ATOM 162 N ARG A 22 11.094 6.031 -18.242 1.00 74.13 N ATOM 163 CA ARG A 22 10.775 5.064 -17.199 1.00 3.04 C ATOM 164 C ARG A 22 11.291 5.538 -15.843 1.00 22.30 C ATOM 165 O ARG A 22 12.189 4.928 -15.263 1.00 34.43 O ATOM 166 CB ARG A 22 11.378 3.699 -17.537 1.00 51.31 C ATOM 167 CG ARG A 22 10.976 3.179 -18.908 1.00 3.14 C ATOM 168 CD ARG A 22 9.842 2.170 -18.810 1.00 44.44 C ATOM 169 NE ARG A 22 10.279 0.912 -18.211 1.00 42.23 N ATOM 170 CZ ARG A 22 10.977 -0.010 -18.865 1.00 4.31 C ATOM 171 NH1 ARG A 22 11.317 0.186 -20.132 1.00 33.53 N ATOM 172 NH2 ARG A 22 11.338 -1.129 -18.251 1.00 62.42 N ATOM 0 H ARG A 22 10.280 6.450 -18.692 1.00 74.13 H new ATOM 0 HA ARG A 22 9.690 4.971 -17.144 1.00 3.04 H new ATOM 0 HB2 ARG A 22 12.465 3.769 -17.488 1.00 51.31 H new ATOM 0 HB3 ARG A 22 11.071 2.978 -16.780 1.00 51.31 H new ATOM 0 HG2 ARG A 22 10.669 4.013 -19.539 1.00 3.14 H new ATOM 0 HG3 ARG A 22 11.837 2.715 -19.389 1.00 3.14 H new ATOM 0 HD2 ARG A 22 9.032 2.592 -18.216 1.00 44.44 H new ATOM 0 HD3 ARG A 22 9.441 1.978 -19.805 1.00 44.44 H new ATOM 0 HE ARG A 22 10.035 0.731 -17.237 1.00 42.23 H new ATOM 0 HH11 ARG A 22 11.043 1.046 -20.606 1.00 33.53 H new ATOM 0 HH12 ARG A 22 11.853 -0.523 -20.632 1.00 33.53 H new ATOM 0 HH21 ARG A 22 11.080 -1.282 -17.276 1.00 62.42 H new ATOM 0 HH22 ARG A 22 11.874 -1.836 -18.754 1.00 62.42 H new ATOM 186 N GLN A 23 10.718 6.629 -15.346 1.00 33.23 N ATOM 187 CA GLN A 23 11.121 7.184 -14.059 1.00 51.43 C ATOM 188 C GLN A 23 9.953 7.191 -13.079 1.00 33.42 C ATOM 189 O GLN A 23 8.941 7.855 -13.307 1.00 32.14 O ATOM 190 CB GLN A 23 11.659 8.605 -14.240 1.00 15.15 C ATOM 191 CG GLN A 23 11.883 9.342 -12.929 1.00 33.53 C ATOM 192 CD GLN A 23 12.891 10.466 -13.056 1.00 40.33 C ATOM 193 OE1 GLN A 23 13.240 10.880 -14.162 1.00 53.53 O ATOM 194 NE2 GLN A 23 13.366 10.968 -11.922 1.00 73.21 N ATOM 0 H GLN A 23 9.974 7.146 -15.814 1.00 33.23 H new ATOM 0 HA GLN A 23 11.910 6.553 -13.650 1.00 51.43 H new ATOM 0 HB2 GLN A 23 12.600 8.561 -14.788 1.00 15.15 H new ATOM 0 HB3 GLN A 23 10.960 9.174 -14.852 1.00 15.15 H new ATOM 0 HG2 GLN A 23 10.934 9.748 -12.578 1.00 33.53 H new ATOM 0 HG3 GLN A 23 12.226 8.635 -12.173 1.00 33.53 H new ATOM 0 HE21 GLN A 23 13.049 10.595 -11.027 1.00 73.21 H new ATOM 0 HE22 GLN A 23 14.047 11.727 -11.946 1.00 73.21 H new ATOM 203 N LEU A 24 10.099 6.447 -11.988 1.00 32.02 N ATOM 204 CA LEU A 24 9.055 6.366 -10.972 1.00 2.34 C ATOM 205 C LEU A 24 8.838 7.721 -10.305 1.00 42.01 C ATOM 206 O LEU A 24 9.669 8.178 -9.519 1.00 72.44 O ATOM 207 CB LEU A 24 9.422 5.320 -9.918 1.00 32.31 C ATOM 208 CG LEU A 24 8.290 4.877 -8.989 1.00 44.33 C ATOM 209 CD1 LEU A 24 8.584 3.504 -8.407 1.00 25.34 C ATOM 210 CD2 LEU A 24 8.083 5.897 -7.879 1.00 33.54 C ATOM 0 H LEU A 24 10.930 5.891 -11.784 1.00 32.02 H new ATOM 0 HA LEU A 24 8.128 6.070 -11.462 1.00 2.34 H new ATOM 0 HB2 LEU A 24 9.811 4.439 -10.429 1.00 32.31 H new ATOM 0 HB3 LEU A 24 10.232 5.718 -9.307 1.00 32.31 H new ATOM 0 HG LEU A 24 7.371 4.812 -9.571 1.00 44.33 H new ATOM 0 HD11 LEU A 24 7.768 3.205 -7.749 1.00 25.34 H new ATOM 0 HD12 LEU A 24 8.682 2.779 -9.215 1.00 25.34 H new ATOM 0 HD13 LEU A 24 9.513 3.541 -7.839 1.00 25.34 H new ATOM 0 HD21 LEU A 24 7.274 5.566 -7.227 1.00 33.54 H new ATOM 0 HD22 LEU A 24 9.000 5.994 -7.298 1.00 33.54 H new ATOM 0 HD23 LEU A 24 7.826 6.862 -8.315 1.00 33.54 H new ATOM 222 N ASP A 25 7.716 8.358 -10.623 1.00 23.45 N ATOM 223 CA ASP A 25 7.388 9.659 -10.052 1.00 71.11 C ATOM 224 C ASP A 25 6.115 9.580 -9.215 1.00 60.21 C ATOM 225 O ASP A 25 5.304 8.669 -9.385 1.00 13.34 O ATOM 226 CB ASP A 25 7.220 10.698 -11.162 1.00 12.25 C ATOM 227 CG ASP A 25 8.058 11.939 -10.924 1.00 51.12 C ATOM 228 OD1 ASP A 25 7.506 12.941 -10.424 1.00 11.55 O ATOM 229 OD2 ASP A 25 9.266 11.908 -11.238 1.00 71.43 O ATOM 0 H ASP A 25 7.019 7.995 -11.273 1.00 23.45 H new ATOM 0 HA ASP A 25 8.210 9.961 -9.403 1.00 71.11 H new ATOM 0 HB2 ASP A 25 7.498 10.253 -12.117 1.00 12.25 H new ATOM 0 HB3 ASP A 25 6.170 10.981 -11.235 1.00 12.25 H new ATOM 234 N PHE A 26 5.947 10.539 -8.311 1.00 21.24 N ATOM 235 CA PHE A 26 4.774 10.577 -7.445 1.00 71.33 C ATOM 236 C PHE A 26 3.629 11.332 -8.114 1.00 71.42 C ATOM 237 O PHE A 26 2.466 10.938 -8.010 1.00 42.25 O ATOM 238 CB PHE A 26 5.121 11.235 -6.108 1.00 62.52 C ATOM 239 CG PHE A 26 6.400 10.727 -5.505 1.00 13.52 C ATOM 240 CD1 PHE A 26 7.620 11.269 -5.877 1.00 75.00 C ATOM 241 CD2 PHE A 26 6.382 9.709 -4.566 1.00 32.23 C ATOM 242 CE1 PHE A 26 8.798 10.805 -5.323 1.00 70.14 C ATOM 243 CE2 PHE A 26 7.557 9.241 -4.008 1.00 52.04 C ATOM 244 CZ PHE A 26 8.766 9.789 -4.389 1.00 25.14 C ATOM 0 H PHE A 26 6.608 11.301 -8.159 1.00 21.24 H new ATOM 0 HA PHE A 26 4.454 9.551 -7.264 1.00 71.33 H new ATOM 0 HB2 PHE A 26 5.199 12.313 -6.252 1.00 62.52 H new ATOM 0 HB3 PHE A 26 4.305 11.065 -5.406 1.00 62.52 H new ATOM 0 HD1 PHE A 26 7.651 12.063 -6.608 1.00 75.00 H new ATOM 0 HD2 PHE A 26 5.439 9.276 -4.266 1.00 32.23 H new ATOM 0 HE1 PHE A 26 9.742 11.237 -5.620 1.00 70.14 H new ATOM 0 HE2 PHE A 26 7.530 8.448 -3.275 1.00 52.04 H new ATOM 0 HZ PHE A 26 9.686 9.423 -3.957 1.00 25.14 H new ATOM 254 N LEU A 27 3.966 12.418 -8.800 1.00 52.21 N ATOM 255 CA LEU A 27 2.967 13.230 -9.486 1.00 53.04 C ATOM 256 C LEU A 27 3.103 13.096 -11.000 1.00 14.43 C ATOM 257 O LEU A 27 3.723 13.924 -11.668 1.00 11.15 O ATOM 258 CB LEU A 27 3.106 14.698 -9.078 1.00 75.31 C ATOM 259 CG LEU A 27 2.024 15.239 -8.142 1.00 42.23 C ATOM 260 CD1 LEU A 27 2.392 16.630 -7.650 1.00 51.32 C ATOM 261 CD2 LEU A 27 0.674 15.259 -8.843 1.00 54.12 C ATOM 0 H LEU A 27 4.923 12.757 -8.896 1.00 52.21 H new ATOM 0 HA LEU A 27 1.980 12.870 -9.195 1.00 53.04 H new ATOM 0 HB2 LEU A 27 4.075 14.830 -8.596 1.00 75.31 H new ATOM 0 HB3 LEU A 27 3.114 15.307 -9.982 1.00 75.31 H new ATOM 0 HG LEU A 27 1.953 14.577 -7.279 1.00 42.23 H new ATOM 0 HD11 LEU A 27 1.611 16.999 -6.985 1.00 51.32 H new ATOM 0 HD12 LEU A 27 3.338 16.586 -7.110 1.00 51.32 H new ATOM 0 HD13 LEU A 27 2.491 17.303 -8.502 1.00 51.32 H new ATOM 0 HD21 LEU A 27 -0.084 15.647 -8.162 1.00 54.12 H new ATOM 0 HD22 LEU A 27 0.731 15.898 -9.724 1.00 54.12 H new ATOM 0 HD23 LEU A 27 0.406 14.247 -9.146 1.00 54.12 H new ATOM 273 N PRO A 28 2.508 12.031 -11.556 1.00 35.43 N ATOM 274 CA PRO A 28 2.546 11.765 -12.997 1.00 33.22 C ATOM 275 C PRO A 28 1.716 12.766 -13.793 1.00 41.31 C ATOM 276 O PRO A 28 0.552 13.013 -13.478 1.00 10.34 O ATOM 277 CB PRO A 28 1.947 10.361 -13.115 1.00 31.04 C ATOM 278 CG PRO A 28 1.079 10.217 -11.912 1.00 43.11 C ATOM 279 CD PRO A 28 1.751 11.003 -10.820 1.00 41.33 C ATOM 0 HA PRO A 28 3.555 11.848 -13.400 1.00 33.22 H new ATOM 0 HB2 PRO A 28 1.371 10.252 -14.034 1.00 31.04 H new ATOM 0 HB3 PRO A 28 2.726 9.599 -13.135 1.00 31.04 H new ATOM 0 HG2 PRO A 28 0.076 10.598 -12.106 1.00 43.11 H new ATOM 0 HG3 PRO A 28 0.973 9.169 -11.630 1.00 43.11 H new ATOM 0 HD2 PRO A 28 1.025 11.448 -10.140 1.00 41.33 H new ATOM 0 HD3 PRO A 28 2.407 10.375 -10.218 1.00 41.33 H new ATOM 287 N PHE A 29 2.322 13.340 -14.827 1.00 43.02 N ATOM 288 CA PHE A 29 1.639 14.316 -15.669 1.00 22.52 C ATOM 289 C PHE A 29 0.826 13.620 -16.757 1.00 43.41 C ATOM 290 O PHE A 29 1.382 13.096 -17.723 1.00 55.23 O ATOM 291 CB PHE A 29 2.652 15.270 -16.304 1.00 51.43 C ATOM 292 CG PHE A 29 2.973 16.461 -15.447 1.00 21.01 C ATOM 293 CD1 PHE A 29 2.317 17.666 -15.639 1.00 4.54 C ATOM 294 CD2 PHE A 29 3.930 16.375 -14.449 1.00 23.41 C ATOM 295 CE1 PHE A 29 2.612 18.764 -14.851 1.00 73.34 C ATOM 296 CE2 PHE A 29 4.229 17.468 -13.658 1.00 54.52 C ATOM 297 CZ PHE A 29 3.568 18.664 -13.859 1.00 55.32 C ATOM 0 H PHE A 29 3.285 13.146 -15.102 1.00 43.02 H new ATOM 0 HA PHE A 29 0.957 14.888 -15.040 1.00 22.52 H new ATOM 0 HB2 PHE A 29 3.572 14.724 -16.512 1.00 51.43 H new ATOM 0 HB3 PHE A 29 2.263 15.616 -17.262 1.00 51.43 H new ATOM 0 HD1 PHE A 29 1.567 17.749 -16.412 1.00 4.54 H new ATOM 0 HD2 PHE A 29 4.449 15.442 -14.287 1.00 23.41 H new ATOM 0 HE1 PHE A 29 2.095 19.699 -15.011 1.00 73.34 H new ATOM 0 HE2 PHE A 29 4.978 17.387 -12.884 1.00 54.52 H new ATOM 0 HZ PHE A 29 3.798 19.520 -13.242 1.00 55.32 H new ATOM 307 N HIS A 30 -0.493 13.620 -16.593 1.00 22.32 N ATOM 308 CA HIS A 30 -1.383 12.989 -17.561 1.00 14.23 C ATOM 309 C HIS A 30 -1.632 13.911 -18.751 1.00 63.41 C ATOM 310 O HIS A 30 -2.101 15.038 -18.590 1.00 61.30 O ATOM 311 CB HIS A 30 -2.712 12.622 -16.899 1.00 51.12 C ATOM 312 CG HIS A 30 -3.696 11.995 -17.839 1.00 1.44 C ATOM 313 ND1 HIS A 30 -3.795 10.633 -18.025 1.00 73.23 N ATOM 314 CD2 HIS A 30 -4.629 12.553 -18.645 1.00 44.34 C ATOM 315 CE1 HIS A 30 -4.745 10.380 -18.908 1.00 34.34 C ATOM 316 NE2 HIS A 30 -5.267 11.528 -19.299 1.00 51.21 N ATOM 0 H HIS A 30 -0.969 14.050 -15.800 1.00 22.32 H new ATOM 0 HA HIS A 30 -0.902 12.080 -17.922 1.00 14.23 H new ATOM 0 HB2 HIS A 30 -2.521 11.935 -16.075 1.00 51.12 H new ATOM 0 HB3 HIS A 30 -3.155 13.520 -16.469 1.00 51.12 H new ATOM 0 HD2 HIS A 30 -4.834 13.608 -18.754 1.00 44.34 H new ATOM 0 HE1 HIS A 30 -5.044 9.401 -19.251 1.00 34.34 H new ATOM 0 HE2 HIS A 30 -6.022 11.636 -19.977 1.00 51.21 H new ATOM 324 N CYS A 31 -1.313 13.424 -19.946 1.00 54.31 N ATOM 325 CA CYS A 31 -1.500 14.203 -21.164 1.00 13.50 C ATOM 326 C CYS A 31 -2.921 14.047 -21.697 1.00 75.22 C ATOM 327 O CYS A 31 -3.420 12.931 -21.846 1.00 15.44 O ATOM 328 CB CYS A 31 -0.493 13.771 -22.231 1.00 21.40 C ATOM 329 SG CYS A 31 0.113 15.133 -23.278 1.00 22.05 S ATOM 0 H CYS A 31 -0.924 12.493 -20.096 1.00 54.31 H new ATOM 0 HA CYS A 31 -1.335 15.253 -20.922 1.00 13.50 H new ATOM 0 HB2 CYS A 31 0.358 13.297 -21.741 1.00 21.40 H new ATOM 0 HB3 CYS A 31 -0.955 13.016 -22.867 1.00 21.40 H new ATOM 0 HG CYS A 31 -0.896 15.738 -23.831 1.00 22.05 H new ATOM 334 N SER A 32 -3.568 15.173 -21.984 1.00 24.43 N ATOM 335 CA SER A 32 -4.932 15.161 -22.497 1.00 53.21 C ATOM 336 C SER A 32 -4.939 15.188 -24.023 1.00 32.15 C ATOM 337 O SER A 32 -5.940 15.544 -24.644 1.00 54.22 O ATOM 338 CB SER A 32 -5.715 16.357 -21.951 1.00 50.03 C ATOM 339 OG SER A 32 -7.043 15.989 -21.620 1.00 3.14 O ATOM 0 H SER A 32 -3.169 16.105 -21.870 1.00 24.43 H new ATOM 0 HA SER A 32 -5.411 14.240 -22.165 1.00 53.21 H new ATOM 0 HB2 SER A 32 -5.213 16.752 -21.068 1.00 50.03 H new ATOM 0 HB3 SER A 32 -5.730 17.155 -22.693 1.00 50.03 H new ATOM 0 HG SER A 32 -7.522 16.770 -21.272 1.00 3.14 H new ATOM 345 N PHE A 33 -3.814 14.808 -24.620 1.00 13.54 N ATOM 346 CA PHE A 33 -3.689 14.789 -26.072 1.00 43.44 C ATOM 347 C PHE A 33 -3.411 13.376 -26.576 1.00 33.12 C ATOM 348 O PHE A 33 -4.045 12.906 -27.521 1.00 63.33 O ATOM 349 CB PHE A 33 -2.570 15.731 -26.521 1.00 43.52 C ATOM 350 CG PHE A 33 -2.560 17.042 -25.788 1.00 42.41 C ATOM 351 CD1 PHE A 33 -3.741 17.725 -25.546 1.00 20.33 C ATOM 352 CD2 PHE A 33 -1.369 17.593 -25.342 1.00 21.41 C ATOM 353 CE1 PHE A 33 -3.735 18.931 -24.871 1.00 54.21 C ATOM 354 CE2 PHE A 33 -1.357 18.798 -24.666 1.00 52.35 C ATOM 355 CZ PHE A 33 -2.542 19.469 -24.432 1.00 3.01 C ATOM 0 H PHE A 33 -2.976 14.509 -24.120 1.00 13.54 H new ATOM 0 HA PHE A 33 -4.634 15.128 -26.497 1.00 43.44 H new ATOM 0 HB2 PHE A 33 -1.610 15.236 -26.377 1.00 43.52 H new ATOM 0 HB3 PHE A 33 -2.673 15.922 -27.589 1.00 43.52 H new ATOM 0 HD1 PHE A 33 -4.677 17.310 -25.889 1.00 20.33 H new ATOM 0 HD2 PHE A 33 -0.439 17.074 -25.525 1.00 21.41 H new ATOM 0 HE1 PHE A 33 -4.663 19.452 -24.687 1.00 54.21 H new ATOM 0 HE2 PHE A 33 -0.422 19.215 -24.321 1.00 52.35 H new ATOM 0 HZ PHE A 33 -2.535 20.413 -23.907 1.00 3.01 H new ATOM 365 N CYS A 34 -2.460 12.703 -25.938 1.00 4.25 N ATOM 366 CA CYS A 34 -2.096 11.344 -26.319 1.00 42.03 C ATOM 367 C CYS A 34 -2.623 10.334 -25.304 1.00 10.20 C ATOM 368 O CYS A 34 -2.694 9.138 -25.583 1.00 11.15 O ATOM 369 CB CYS A 34 -0.576 11.216 -26.441 1.00 31.50 C ATOM 370 SG CYS A 34 0.324 11.539 -24.891 1.00 11.25 S ATOM 0 H CYS A 34 -1.927 13.077 -25.153 1.00 4.25 H new ATOM 0 HA CYS A 34 -2.551 11.131 -27.286 1.00 42.03 H new ATOM 0 HB2 CYS A 34 -0.333 10.211 -26.787 1.00 31.50 H new ATOM 0 HB3 CYS A 34 -0.224 11.910 -27.204 1.00 31.50 H new ATOM 0 HG CYS A 34 1.381 12.253 -25.143 1.00 11.25 H new ATOM 375 N ASN A 35 -2.992 10.826 -24.125 1.00 63.25 N ATOM 376 CA ASN A 35 -3.512 9.967 -23.068 1.00 73.10 C ATOM 377 C ASN A 35 -2.425 9.037 -22.538 1.00 72.43 C ATOM 378 O ASN A 35 -2.552 7.815 -22.610 1.00 21.32 O ATOM 379 CB ASN A 35 -4.695 9.145 -23.586 1.00 3.34 C ATOM 380 CG ASN A 35 -5.710 8.846 -22.500 1.00 20.34 C ATOM 381 OD1 ASN A 35 -6.815 9.388 -22.501 1.00 52.11 O ATOM 382 ND2 ASN A 35 -5.338 7.978 -21.565 1.00 52.53 N ATOM 0 H ASN A 35 -2.940 11.814 -23.878 1.00 63.25 H new ATOM 0 HA ASN A 35 -3.850 10.603 -22.250 1.00 73.10 H new ATOM 0 HB2 ASN A 35 -5.183 9.686 -24.397 1.00 3.34 H new ATOM 0 HB3 ASN A 35 -4.328 8.208 -24.004 1.00 3.34 H new ATOM 0 HD21 ASN A 35 -5.979 7.737 -20.809 1.00 52.53 H new ATOM 0 HD22 ASN A 35 -4.412 7.553 -21.604 1.00 52.53 H new ATOM 389 N GLU A 36 -1.358 9.625 -22.007 1.00 31.45 N ATOM 390 CA GLU A 36 -0.249 8.848 -21.465 1.00 72.20 C ATOM 391 C GLU A 36 0.380 9.558 -20.270 1.00 1.11 C ATOM 392 O GLU A 36 0.282 10.778 -20.137 1.00 41.12 O ATOM 393 CB GLU A 36 0.809 8.607 -22.544 1.00 34.20 C ATOM 394 CG GLU A 36 0.403 7.565 -23.573 1.00 35.35 C ATOM 395 CD GLU A 36 1.499 6.553 -23.843 1.00 5.24 C ATOM 396 OE1 GLU A 36 1.250 5.344 -23.658 1.00 65.33 O ATOM 397 OE2 GLU A 36 2.607 6.972 -24.239 1.00 3.10 O ATOM 0 H GLU A 36 -1.238 10.636 -21.940 1.00 31.45 H new ATOM 0 HA GLU A 36 -0.641 7.888 -21.130 1.00 72.20 H new ATOM 0 HB2 GLU A 36 1.016 9.548 -23.054 1.00 34.20 H new ATOM 0 HB3 GLU A 36 1.737 8.292 -22.067 1.00 34.20 H new ATOM 0 HG2 GLU A 36 -0.489 7.044 -23.225 1.00 35.35 H new ATOM 0 HG3 GLU A 36 0.137 8.064 -24.505 1.00 35.35 H new ATOM 404 N ASP A 37 1.025 8.786 -19.403 1.00 24.40 N ATOM 405 CA ASP A 37 1.672 9.340 -18.219 1.00 35.52 C ATOM 406 C ASP A 37 3.164 9.542 -18.459 1.00 24.33 C ATOM 407 O ASP A 37 3.816 8.724 -19.109 1.00 74.11 O ATOM 408 CB ASP A 37 1.456 8.419 -17.016 1.00 54.43 C ATOM 409 CG ASP A 37 1.715 6.963 -17.348 1.00 31.11 C ATOM 410 OD1 ASP A 37 0.747 6.251 -17.687 1.00 61.23 O ATOM 411 OD2 ASP A 37 2.886 6.535 -17.267 1.00 74.00 O ATOM 0 H ASP A 37 1.114 7.774 -19.498 1.00 24.40 H new ATOM 0 HA ASP A 37 1.222 10.310 -18.010 1.00 35.52 H new ATOM 0 HB2 ASP A 37 2.115 8.726 -16.204 1.00 54.43 H new ATOM 0 HB3 ASP A 37 0.433 8.530 -16.656 1.00 54.43 H new ATOM 416 N PHE A 38 3.700 10.637 -17.930 1.00 65.22 N ATOM 417 CA PHE A 38 5.116 10.948 -18.089 1.00 24.15 C ATOM 418 C PHE A 38 5.630 11.763 -16.905 1.00 53.34 C ATOM 419 O PHE A 38 4.968 12.694 -16.444 1.00 42.04 O ATOM 420 CB PHE A 38 5.349 11.716 -19.391 1.00 51.12 C ATOM 421 CG PHE A 38 4.833 11.003 -20.608 1.00 62.41 C ATOM 422 CD1 PHE A 38 5.530 9.934 -21.148 1.00 31.40 C ATOM 423 CD2 PHE A 38 3.652 11.401 -21.213 1.00 11.44 C ATOM 424 CE1 PHE A 38 5.058 9.275 -22.268 1.00 30.44 C ATOM 425 CE2 PHE A 38 3.175 10.746 -22.332 1.00 11.10 C ATOM 426 CZ PHE A 38 3.879 9.682 -22.861 1.00 3.21 C ATOM 0 H PHE A 38 3.176 11.324 -17.388 1.00 65.22 H new ATOM 0 HA PHE A 38 5.666 10.008 -18.127 1.00 24.15 H new ATOM 0 HB2 PHE A 38 4.867 12.691 -19.319 1.00 51.12 H new ATOM 0 HB3 PHE A 38 6.417 11.896 -19.511 1.00 51.12 H new ATOM 0 HD1 PHE A 38 6.453 9.612 -20.689 1.00 31.40 H new ATOM 0 HD2 PHE A 38 3.098 12.233 -20.805 1.00 11.44 H new ATOM 0 HE1 PHE A 38 5.611 8.443 -22.679 1.00 30.44 H new ATOM 0 HE2 PHE A 38 2.252 11.066 -22.793 1.00 11.10 H new ATOM 0 HZ PHE A 38 3.508 9.169 -23.736 1.00 3.21 H new ATOM 436 N CYS A 39 6.813 11.407 -16.418 1.00 23.31 N ATOM 437 CA CYS A 39 7.417 12.103 -15.288 1.00 72.01 C ATOM 438 C CYS A 39 7.413 13.612 -15.514 1.00 44.14 C ATOM 439 O CYS A 39 7.342 14.080 -16.651 1.00 33.42 O ATOM 440 CB CYS A 39 8.849 11.613 -15.066 1.00 31.30 C ATOM 441 SG CYS A 39 10.058 12.289 -16.249 1.00 21.31 S ATOM 0 H CYS A 39 7.374 10.640 -16.788 1.00 23.31 H new ATOM 0 HA CYS A 39 6.824 11.885 -14.400 1.00 72.01 H new ATOM 0 HB2 CYS A 39 9.159 11.877 -14.055 1.00 31.30 H new ATOM 0 HB3 CYS A 39 8.863 10.525 -15.130 1.00 31.30 H new ATOM 0 HG CYS A 39 10.776 11.321 -16.736 1.00 21.31 H new ATOM 446 N SER A 40 7.492 14.369 -14.424 1.00 72.53 N ATOM 447 CA SER A 40 7.494 15.825 -14.503 1.00 23.42 C ATOM 448 C SER A 40 8.575 16.315 -15.461 1.00 41.15 C ATOM 449 O SER A 40 8.386 17.297 -16.178 1.00 15.24 O ATOM 450 CB SER A 40 7.714 16.431 -13.115 1.00 71.14 C ATOM 451 OG SER A 40 6.989 15.720 -12.127 1.00 73.44 O ATOM 0 H SER A 40 7.555 13.998 -13.476 1.00 72.53 H new ATOM 0 HA SER A 40 6.524 16.146 -14.883 1.00 23.42 H new ATOM 0 HB2 SER A 40 8.777 16.415 -12.872 1.00 71.14 H new ATOM 0 HB3 SER A 40 7.403 17.476 -13.117 1.00 71.14 H new ATOM 0 HG SER A 40 7.148 16.126 -11.249 1.00 73.44 H new ATOM 457 N ASN A 41 9.710 15.623 -15.468 1.00 73.22 N ATOM 458 CA ASN A 41 10.822 15.987 -16.338 1.00 2.31 C ATOM 459 C ASN A 41 10.408 15.926 -17.805 1.00 44.31 C ATOM 460 O ASN A 41 10.953 16.643 -18.645 1.00 62.04 O ATOM 461 CB ASN A 41 12.013 15.059 -16.093 1.00 64.33 C ATOM 462 CG ASN A 41 13.270 15.818 -15.715 1.00 3.11 C ATOM 463 OD1 ASN A 41 14.222 15.892 -16.492 1.00 40.03 O ATOM 464 ND2 ASN A 41 13.279 16.387 -14.515 1.00 20.21 N ATOM 0 H ASN A 41 9.884 14.807 -14.881 1.00 73.22 H new ATOM 0 HA ASN A 41 11.114 17.011 -16.104 1.00 2.31 H new ATOM 0 HB2 ASN A 41 11.764 14.355 -15.299 1.00 64.33 H new ATOM 0 HB3 ASN A 41 12.203 14.472 -16.991 1.00 64.33 H new ATOM 0 HD21 ASN A 41 14.097 16.911 -14.205 1.00 20.21 H new ATOM 0 HD22 ASN A 41 12.467 16.300 -13.903 1.00 20.21 H new ATOM 471 N HIS A 42 9.441 15.066 -18.106 1.00 72.02 N ATOM 472 CA HIS A 42 8.952 14.912 -19.472 1.00 23.01 C ATOM 473 C HIS A 42 7.472 15.270 -19.563 1.00 41.31 C ATOM 474 O HIS A 42 6.779 14.853 -20.491 1.00 52.31 O ATOM 475 CB HIS A 42 9.173 13.479 -19.956 1.00 70.34 C ATOM 476 CG HIS A 42 10.612 13.145 -20.204 1.00 52.12 C ATOM 477 ND1 HIS A 42 11.275 12.134 -19.541 1.00 1.31 N ATOM 478 CD2 HIS A 42 11.515 13.694 -21.050 1.00 71.21 C ATOM 479 CE1 HIS A 42 12.524 12.077 -19.967 1.00 23.01 C ATOM 480 NE2 HIS A 42 12.695 13.013 -20.883 1.00 64.54 N ATOM 0 H HIS A 42 8.980 14.465 -17.423 1.00 72.02 H new ATOM 0 HA HIS A 42 9.512 15.594 -20.112 1.00 23.01 H new ATOM 0 HB2 HIS A 42 8.771 12.788 -19.215 1.00 70.34 H new ATOM 0 HB3 HIS A 42 8.609 13.324 -20.876 1.00 70.34 H new ATOM 0 HD2 HIS A 42 11.340 14.515 -21.730 1.00 71.21 H new ATOM 0 HE1 HIS A 42 13.277 11.383 -19.625 1.00 23.01 H new ATOM 0 HE2 HIS A 42 13.563 13.200 -21.385 1.00 64.54 H new ATOM 488 N ARG A 43 6.995 16.044 -18.594 1.00 12.30 N ATOM 489 CA ARG A 43 5.597 16.457 -18.564 1.00 73.51 C ATOM 490 C ARG A 43 5.206 17.149 -19.866 1.00 42.25 C ATOM 491 O ARG A 43 4.101 16.960 -20.376 1.00 34.04 O ATOM 492 CB ARG A 43 5.344 17.392 -17.381 1.00 10.44 C ATOM 493 CG ARG A 43 6.133 18.689 -17.450 1.00 45.33 C ATOM 494 CD ARG A 43 6.131 19.415 -16.114 1.00 43.32 C ATOM 495 NE ARG A 43 7.112 20.497 -16.077 1.00 52.14 N ATOM 496 CZ ARG A 43 6.969 21.641 -16.738 1.00 23.23 C ATOM 497 NH1 ARG A 43 5.892 21.851 -17.482 1.00 21.13 N ATOM 498 NH2 ARG A 43 7.905 22.578 -16.654 1.00 64.42 N ATOM 0 H ARG A 43 7.556 16.398 -17.819 1.00 12.30 H new ATOM 0 HA ARG A 43 4.983 15.563 -18.449 1.00 73.51 H new ATOM 0 HB2 ARG A 43 4.280 17.626 -17.335 1.00 10.44 H new ATOM 0 HB3 ARG A 43 5.597 16.872 -16.457 1.00 10.44 H new ATOM 0 HG2 ARG A 43 7.160 18.476 -17.748 1.00 45.33 H new ATOM 0 HG3 ARG A 43 5.706 19.335 -18.217 1.00 45.33 H new ATOM 0 HD2 ARG A 43 5.137 19.820 -15.923 1.00 43.32 H new ATOM 0 HD3 ARG A 43 6.344 18.705 -15.315 1.00 43.32 H new ATOM 0 HE ARG A 43 7.952 20.367 -15.513 1.00 52.14 H new ATOM 0 HH11 ARG A 43 5.170 21.133 -17.548 1.00 21.13 H new ATOM 0 HH12 ARG A 43 5.785 22.730 -17.988 1.00 21.13 H new ATOM 0 HH21 ARG A 43 8.735 22.420 -16.082 1.00 64.42 H new ATOM 0 HH22 ARG A 43 7.795 23.456 -17.162 1.00 64.42 H new ATOM 512 N LEU A 44 6.120 17.952 -20.400 1.00 51.14 N ATOM 513 CA LEU A 44 5.872 18.674 -21.644 1.00 35.15 C ATOM 514 C LEU A 44 5.392 17.725 -22.737 1.00 52.45 C ATOM 515 O LEU A 44 5.469 16.505 -22.594 1.00 71.01 O ATOM 516 CB LEU A 44 7.141 19.396 -22.099 1.00 53.03 C ATOM 517 CG LEU A 44 7.869 20.212 -21.031 1.00 1.11 C ATOM 518 CD1 LEU A 44 9.096 20.889 -21.621 1.00 5.02 C ATOM 519 CD2 LEU A 44 6.933 21.243 -20.416 1.00 71.45 C ATOM 0 H LEU A 44 7.039 18.120 -19.991 1.00 51.14 H new ATOM 0 HA LEU A 44 5.090 19.410 -21.459 1.00 35.15 H new ATOM 0 HB2 LEU A 44 7.834 18.654 -22.496 1.00 53.03 H new ATOM 0 HB3 LEU A 44 6.881 20.062 -22.922 1.00 53.03 H new ATOM 0 HG LEU A 44 8.197 19.533 -20.244 1.00 1.11 H new ATOM 0 HD11 LEU A 44 9.601 21.465 -20.846 1.00 5.02 H new ATOM 0 HD12 LEU A 44 9.776 20.132 -22.012 1.00 5.02 H new ATOM 0 HD13 LEU A 44 8.791 21.555 -22.428 1.00 5.02 H new ATOM 0 HD21 LEU A 44 7.469 21.814 -19.658 1.00 71.45 H new ATOM 0 HD22 LEU A 44 6.574 21.918 -21.193 1.00 71.45 H new ATOM 0 HD23 LEU A 44 6.085 20.736 -19.956 1.00 71.45 H new ATOM 531 N LYS A 45 4.898 18.294 -23.832 1.00 10.30 N ATOM 532 CA LYS A 45 4.409 17.501 -24.953 1.00 74.21 C ATOM 533 C LYS A 45 5.568 16.912 -25.750 1.00 62.11 C ATOM 534 O LYS A 45 5.707 15.694 -25.852 1.00 30.51 O ATOM 535 CB LYS A 45 3.531 18.359 -25.867 1.00 62.14 C ATOM 536 CG LYS A 45 2.068 17.952 -25.862 1.00 53.54 C ATOM 537 CD LYS A 45 1.428 18.155 -27.226 1.00 1.22 C ATOM 538 CE LYS A 45 1.340 19.630 -27.586 1.00 42.33 C ATOM 539 NZ LYS A 45 0.331 20.345 -26.756 1.00 62.14 N ATOM 0 H LYS A 45 4.826 19.303 -23.966 1.00 10.30 H new ATOM 0 HA LYS A 45 3.813 16.681 -24.553 1.00 74.21 H new ATOM 0 HB2 LYS A 45 3.610 19.402 -25.559 1.00 62.14 H new ATOM 0 HB3 LYS A 45 3.913 18.298 -26.886 1.00 62.14 H new ATOM 0 HG2 LYS A 45 1.982 16.905 -25.571 1.00 53.54 H new ATOM 0 HG3 LYS A 45 1.529 18.536 -25.116 1.00 53.54 H new ATOM 0 HD2 LYS A 45 2.009 17.628 -27.984 1.00 1.22 H new ATOM 0 HD3 LYS A 45 0.429 17.718 -27.229 1.00 1.22 H new ATOM 0 HE2 LYS A 45 2.316 20.095 -27.451 1.00 42.33 H new ATOM 0 HE3 LYS A 45 1.081 19.732 -28.640 1.00 42.33 H new ATOM 0 HZ1 LYS A 45 -0.391 20.767 -27.374 1.00 62.14 H new ATOM 0 HZ2 LYS A 45 -0.122 19.673 -26.104 1.00 62.14 H new ATOM 0 HZ3 LYS A 45 0.800 21.095 -26.209 1.00 62.14 H new ATOM 553 N GLU A 46 6.398 17.785 -26.312 1.00 4.24 N ATOM 554 CA GLU A 46 7.546 17.350 -27.099 1.00 22.24 C ATOM 555 C GLU A 46 8.426 16.396 -26.296 1.00 4.55 C ATOM 556 O GLU A 46 9.089 15.524 -26.858 1.00 4.54 O ATOM 557 CB GLU A 46 8.367 18.558 -27.555 1.00 25.51 C ATOM 558 CG GLU A 46 9.146 19.223 -26.433 1.00 13.54 C ATOM 559 CD GLU A 46 9.779 20.534 -26.859 1.00 73.32 C ATOM 560 OE1 GLU A 46 10.533 21.118 -26.054 1.00 44.55 O ATOM 561 OE2 GLU A 46 9.519 20.974 -27.999 1.00 21.11 O ATOM 0 H GLU A 46 6.297 18.797 -26.237 1.00 4.24 H new ATOM 0 HA GLU A 46 7.174 16.821 -27.976 1.00 22.24 H new ATOM 0 HB2 GLU A 46 9.063 18.241 -28.331 1.00 25.51 H new ATOM 0 HB3 GLU A 46 7.699 19.291 -28.006 1.00 25.51 H new ATOM 0 HG2 GLU A 46 8.479 19.403 -25.590 1.00 13.54 H new ATOM 0 HG3 GLU A 46 9.924 18.544 -26.084 1.00 13.54 H new ATOM 568 N ASP A 47 8.428 16.570 -24.978 1.00 74.35 N ATOM 569 CA ASP A 47 9.225 15.725 -24.097 1.00 4.31 C ATOM 570 C ASP A 47 8.995 14.249 -24.403 1.00 73.25 C ATOM 571 O ASP A 47 9.942 13.496 -24.633 1.00 50.34 O ATOM 572 CB ASP A 47 8.886 16.014 -22.634 1.00 13.31 C ATOM 573 CG ASP A 47 9.742 17.119 -22.048 1.00 44.40 C ATOM 574 OD1 ASP A 47 10.821 17.398 -22.614 1.00 34.12 O ATOM 575 OD2 ASP A 47 9.334 17.706 -21.024 1.00 44.33 O ATOM 0 H ASP A 47 7.887 17.288 -24.497 1.00 74.35 H new ATOM 0 HA ASP A 47 10.277 15.953 -24.271 1.00 4.31 H new ATOM 0 HB2 ASP A 47 7.835 16.293 -22.556 1.00 13.31 H new ATOM 0 HB3 ASP A 47 9.019 15.105 -22.047 1.00 13.31 H new ATOM 580 N HIS A 48 7.730 13.840 -24.404 1.00 53.31 N ATOM 581 CA HIS A 48 7.374 12.453 -24.682 1.00 4.21 C ATOM 582 C HIS A 48 6.985 12.275 -26.146 1.00 64.13 C ATOM 583 O HIS A 48 6.303 11.315 -26.506 1.00 15.15 O ATOM 584 CB HIS A 48 6.224 12.009 -23.779 1.00 34.34 C ATOM 585 CG HIS A 48 4.978 12.823 -23.951 1.00 23.24 C ATOM 586 ND1 HIS A 48 4.615 13.834 -23.087 1.00 2.42 N ATOM 587 CD2 HIS A 48 4.010 12.771 -24.895 1.00 44.34 C ATOM 588 CE1 HIS A 48 3.477 14.369 -23.492 1.00 31.32 C ATOM 589 NE2 HIS A 48 3.089 13.742 -24.588 1.00 31.23 N ATOM 0 H HIS A 48 6.934 14.450 -24.215 1.00 53.31 H new ATOM 0 HA HIS A 48 8.246 11.832 -24.478 1.00 4.21 H new ATOM 0 HB2 HIS A 48 5.996 10.963 -23.983 1.00 34.34 H new ATOM 0 HB3 HIS A 48 6.546 12.068 -22.739 1.00 34.34 H new ATOM 0 HD2 HIS A 48 3.969 12.092 -25.734 1.00 44.34 H new ATOM 0 HE1 HIS A 48 2.953 15.181 -23.009 1.00 31.32 H new ATOM 0 HE2 HIS A 48 2.243 13.946 -25.120 1.00 31.23 H new ATOM 597 N HIS A 49 7.424 13.206 -26.988 1.00 33.02 N ATOM 598 CA HIS A 49 7.121 13.151 -28.414 1.00 11.54 C ATOM 599 C HIS A 49 5.626 12.953 -28.644 1.00 71.43 C ATOM 600 O HIS A 49 5.211 12.010 -29.320 1.00 44.53 O ATOM 601 CB HIS A 49 7.906 12.022 -29.080 1.00 65.14 C ATOM 602 CG HIS A 49 9.350 12.349 -29.307 1.00 43.13 C ATOM 603 ND1 HIS A 49 9.850 12.738 -30.532 1.00 63.12 N ATOM 604 CD2 HIS A 49 10.403 12.346 -28.457 1.00 21.53 C ATOM 605 CE1 HIS A 49 11.149 12.958 -30.426 1.00 34.54 C ATOM 606 NE2 HIS A 49 11.509 12.727 -29.176 1.00 20.01 N ATOM 0 H HIS A 49 7.990 14.007 -26.708 1.00 33.02 H new ATOM 0 HA HIS A 49 7.416 14.100 -28.860 1.00 11.54 H new ATOM 0 HB2 HIS A 49 7.838 11.128 -28.460 1.00 65.14 H new ATOM 0 HB3 HIS A 49 7.441 11.783 -30.037 1.00 65.14 H new ATOM 0 HD2 HIS A 49 10.378 12.091 -27.408 1.00 21.53 H new ATOM 0 HE1 HIS A 49 11.804 13.273 -31.225 1.00 34.54 H new ATOM 0 HE2 HIS A 49 12.455 12.817 -28.805 1.00 20.01 H new ATOM 614 N CYS A 50 4.821 13.845 -28.078 1.00 11.12 N ATOM 615 CA CYS A 50 3.372 13.768 -28.220 1.00 60.22 C ATOM 616 C CYS A 50 2.975 13.650 -29.689 1.00 2.20 C ATOM 617 O CYS A 50 3.382 14.463 -30.519 1.00 70.14 O ATOM 618 CB CYS A 50 2.711 15.000 -27.599 1.00 61.11 C ATOM 619 SG CYS A 50 0.952 14.771 -27.185 1.00 21.35 S ATOM 0 H CYS A 50 5.148 14.631 -27.516 1.00 11.12 H new ATOM 0 HA CYS A 50 3.028 12.877 -27.696 1.00 60.22 H new ATOM 0 HB2 CYS A 50 3.254 15.273 -26.694 1.00 61.11 H new ATOM 0 HB3 CYS A 50 2.804 15.837 -28.291 1.00 61.11 H new ATOM 0 HG CYS A 50 0.236 15.635 -27.842 1.00 21.35 H new