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 20 TYR OH : rot -99:sc= 0.348 USER MOD Set 1.2: A 49 HIS : no HE2:sc= 0.317 K(o=0.66,f=-1.3) USER MOD Set 2.1: A 31 CYS SG : rot -58:sc= 0.296 USER MOD Set 2.2: A 34 CYS SG : rot -145:sc= -0.44 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -2.51 K(o=-3.3,f=-6.1) USER MOD Set 2.4: A 50 CYS SG : rot -120:sc= -0.616 USER MOD Set 3.1: A 18 CYS SG : rot 176:sc= 0.245 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.237 USER MOD Set 3.3: A 39 CYS SG : rot -130:sc= -0.106 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -0.55 X(o=-0.65,f=-0.54) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -3.15! C(o=-3.2!,f=-5.4!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.107 X(o=-0.11,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= 0.143 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 45 LYS NZ :NH3+ -114:sc= 1.47 (180deg=-0.477) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 2.054 6.278 -7.716 1.00 62.20 N ATOM 66 CA GLY A 15 2.750 7.029 -8.744 1.00 64.12 C ATOM 67 C GLY A 15 2.845 6.270 -10.053 1.00 54.21 C ATOM 68 O GLY A 15 2.925 5.042 -10.063 1.00 72.42 O ATOM 0 HA2 GLY A 15 2.233 7.974 -8.912 1.00 64.12 H new ATOM 0 HA3 GLY A 15 3.754 7.272 -8.395 1.00 64.12 H new ATOM 72 N LYS A 16 2.833 7.002 -11.162 1.00 3.43 N ATOM 73 CA LYS A 16 2.918 6.392 -12.483 1.00 53.22 C ATOM 74 C LYS A 16 4.314 6.562 -13.073 1.00 23.23 C ATOM 75 O LYS A 16 4.877 7.657 -13.057 1.00 52.10 O ATOM 76 CB LYS A 16 1.878 7.011 -13.421 1.00 3.04 C ATOM 77 CG LYS A 16 0.862 6.012 -13.946 1.00 12.11 C ATOM 78 CD LYS A 16 -0.368 5.947 -13.056 1.00 1.43 C ATOM 79 CE LYS A 16 -1.610 5.570 -13.848 1.00 13.10 C ATOM 80 NZ LYS A 16 -2.831 6.237 -13.317 1.00 1.44 N ATOM 0 H LYS A 16 2.765 8.020 -11.172 1.00 3.43 H new ATOM 0 HA LYS A 16 2.715 5.326 -12.377 1.00 53.22 H new ATOM 0 HB2 LYS A 16 1.353 7.807 -12.893 1.00 3.04 H new ATOM 0 HB3 LYS A 16 2.391 7.472 -14.265 1.00 3.04 H new ATOM 0 HG2 LYS A 16 0.566 6.290 -14.957 1.00 12.11 H new ATOM 0 HG3 LYS A 16 1.320 5.025 -14.008 1.00 12.11 H new ATOM 0 HD2 LYS A 16 -0.206 5.218 -12.262 1.00 1.43 H new ATOM 0 HD3 LYS A 16 -0.521 6.913 -12.575 1.00 1.43 H new ATOM 0 HE2 LYS A 16 -1.471 5.846 -14.893 1.00 13.10 H new ATOM 0 HE3 LYS A 16 -1.745 4.489 -13.819 1.00 13.10 H new ATOM 0 HZ1 LYS A 16 -3.656 5.954 -13.884 1.00 1.44 H new ATOM 0 HZ2 LYS A 16 -2.978 5.954 -12.327 1.00 1.44 H new ATOM 0 HZ3 LYS A 16 -2.713 7.269 -13.369 1.00 1.44 H new ATOM 94 N HIS A 17 4.868 5.471 -13.593 1.00 43.45 N ATOM 95 CA HIS A 17 6.199 5.501 -14.190 1.00 71.43 C ATOM 96 C HIS A 17 6.134 5.971 -15.640 1.00 52.42 C ATOM 97 O HIS A 17 5.246 5.572 -16.394 1.00 51.22 O ATOM 98 CB HIS A 17 6.843 4.116 -14.120 1.00 70.31 C ATOM 99 CG HIS A 17 6.686 3.449 -12.788 1.00 41.10 C ATOM 100 ND1 HIS A 17 5.505 2.873 -12.369 1.00 44.01 N ATOM 101 CD2 HIS A 17 7.570 3.267 -11.779 1.00 43.25 C ATOM 102 CE1 HIS A 17 5.670 2.367 -11.160 1.00 14.21 C ATOM 103 NE2 HIS A 17 6.914 2.593 -10.779 1.00 62.34 N ATOM 0 H HIS A 17 4.417 4.556 -13.613 1.00 43.45 H new ATOM 0 HA HIS A 17 6.808 6.207 -13.625 1.00 71.43 H new ATOM 0 HB2 HIS A 17 6.404 3.481 -14.889 1.00 70.31 H new ATOM 0 HB3 HIS A 17 7.905 4.206 -14.349 1.00 70.31 H new ATOM 0 HD2 HIS A 17 8.600 3.592 -11.764 1.00 43.25 H new ATOM 0 HE1 HIS A 17 4.915 1.855 -10.581 1.00 14.21 H new ATOM 0 HE2 HIS A 17 7.321 2.312 -9.887 1.00 62.34 H new ATOM 111 N CYS A 18 7.079 6.823 -16.024 1.00 21.13 N ATOM 112 CA CYS A 18 7.129 7.350 -17.382 1.00 61.52 C ATOM 113 C CYS A 18 7.073 6.219 -18.406 1.00 42.41 C ATOM 114 O CYS A 18 7.552 5.114 -18.153 1.00 11.41 O ATOM 115 CB CYS A 18 8.402 8.174 -17.585 1.00 52.13 C ATOM 116 SG CYS A 18 8.370 9.239 -19.063 1.00 12.11 S ATOM 0 H CYS A 18 7.821 7.163 -15.413 1.00 21.13 H new ATOM 0 HA CYS A 18 6.261 7.993 -17.528 1.00 61.52 H new ATOM 0 HB2 CYS A 18 8.563 8.797 -16.705 1.00 52.13 H new ATOM 0 HB3 CYS A 18 9.253 7.497 -17.657 1.00 52.13 H new ATOM 0 HG CYS A 18 9.454 9.955 -19.105 1.00 12.11 H new ATOM 121 N ALA A 19 6.485 6.505 -19.563 1.00 45.53 N ATOM 122 CA ALA A 19 6.369 5.515 -20.626 1.00 72.12 C ATOM 123 C ALA A 19 7.452 5.712 -21.681 1.00 60.14 C ATOM 124 O ALA A 19 7.361 5.176 -22.786 1.00 72.01 O ATOM 125 CB ALA A 19 4.989 5.585 -21.264 1.00 2.01 C ATOM 0 H ALA A 19 6.082 7.414 -19.788 1.00 45.53 H new ATOM 0 HA ALA A 19 6.504 4.527 -20.185 1.00 72.12 H new ATOM 0 HB1 ALA A 19 4.916 4.840 -22.056 1.00 2.01 H new ATOM 0 HB2 ALA A 19 4.228 5.387 -20.509 1.00 2.01 H new ATOM 0 HB3 ALA A 19 4.833 6.578 -21.684 1.00 2.01 H new ATOM 131 N TYR A 20 8.476 6.484 -21.334 1.00 72.24 N ATOM 132 CA TYR A 20 9.575 6.754 -22.253 1.00 62.03 C ATOM 133 C TYR A 20 10.922 6.524 -21.574 1.00 52.31 C ATOM 134 O TYR A 20 11.850 5.984 -22.176 1.00 44.42 O ATOM 135 CB TYR A 20 9.492 8.190 -22.773 1.00 51.10 C ATOM 136 CG TYR A 20 10.555 8.527 -23.795 1.00 35.14 C ATOM 137 CD1 TYR A 20 11.393 9.621 -23.620 1.00 14.13 C ATOM 138 CD2 TYR A 20 10.721 7.750 -24.935 1.00 31.05 C ATOM 139 CE1 TYR A 20 12.364 9.933 -24.551 1.00 21.21 C ATOM 140 CE2 TYR A 20 11.691 8.053 -25.870 1.00 52.34 C ATOM 141 CZ TYR A 20 12.510 9.146 -25.674 1.00 75.14 C ATOM 142 OH TYR A 20 13.477 9.452 -26.604 1.00 1.24 O ATOM 0 H TYR A 20 8.568 6.934 -20.423 1.00 72.24 H new ATOM 0 HA TYR A 20 9.490 6.065 -23.093 1.00 62.03 H new ATOM 0 HB2 TYR A 20 8.509 8.350 -23.217 1.00 51.10 H new ATOM 0 HB3 TYR A 20 9.578 8.878 -21.932 1.00 51.10 H new ATOM 0 HD1 TYR A 20 11.283 10.238 -22.741 1.00 14.13 H new ATOM 0 HD2 TYR A 20 10.081 6.895 -25.092 1.00 31.05 H new ATOM 0 HE1 TYR A 20 13.006 10.789 -24.400 1.00 21.21 H new ATOM 0 HE2 TYR A 20 11.808 7.438 -26.750 1.00 52.34 H new ATOM 0 HH TYR A 20 13.070 9.939 -27.351 1.00 1.24 H new ATOM 152 N CYS A 21 11.020 6.938 -20.315 1.00 62.21 N ATOM 153 CA CYS A 21 12.252 6.778 -19.551 1.00 54.23 C ATOM 154 C CYS A 21 12.037 5.847 -18.361 1.00 51.43 C ATOM 155 O CYS A 21 12.995 5.377 -17.747 1.00 53.22 O ATOM 156 CB CYS A 21 12.754 8.139 -19.064 1.00 63.23 C ATOM 157 SG CYS A 21 11.886 8.768 -17.592 1.00 4.44 S ATOM 0 H CYS A 21 10.261 7.387 -19.802 1.00 62.21 H new ATOM 0 HA CYS A 21 13.002 6.334 -20.206 1.00 54.23 H new ATOM 0 HB2 CYS A 21 13.818 8.063 -18.840 1.00 63.23 H new ATOM 0 HB3 CYS A 21 12.649 8.863 -19.872 1.00 63.23 H new ATOM 0 HG CYS A 21 12.382 9.922 -17.256 1.00 4.44 H new ATOM 162 N ARG A 22 10.774 5.586 -18.042 1.00 74.12 N ATOM 163 CA ARG A 22 10.433 4.712 -16.926 1.00 13.42 C ATOM 164 C ARG A 22 10.939 5.292 -15.608 1.00 33.30 C ATOM 165 O ARG A 22 11.827 4.726 -14.971 1.00 72.32 O ATOM 166 CB ARG A 22 11.024 3.318 -17.143 1.00 14.14 C ATOM 167 CG ARG A 22 10.619 2.684 -18.463 1.00 64.24 C ATOM 168 CD ARG A 22 9.402 1.787 -18.301 1.00 51.33 C ATOM 169 NE ARG A 22 9.531 0.546 -19.060 1.00 41.22 N ATOM 170 CZ ARG A 22 8.505 -0.244 -19.358 1.00 3.45 C ATOM 171 NH1 ARG A 22 7.281 0.077 -18.962 1.00 41.13 N ATOM 172 NH2 ARG A 22 8.703 -1.357 -20.052 1.00 40.20 N ATOM 0 H ARG A 22 9.970 5.967 -18.540 1.00 74.12 H new ATOM 0 HA ARG A 22 9.347 4.634 -16.876 1.00 13.42 H new ATOM 0 HB2 ARG A 22 12.111 3.383 -17.099 1.00 14.14 H new ATOM 0 HB3 ARG A 22 10.710 2.668 -16.326 1.00 14.14 H new ATOM 0 HG2 ARG A 22 10.402 3.465 -19.191 1.00 64.24 H new ATOM 0 HG3 ARG A 22 11.451 2.102 -18.859 1.00 64.24 H new ATOM 0 HD2 ARG A 22 9.262 1.553 -17.246 1.00 51.33 H new ATOM 0 HD3 ARG A 22 8.511 2.322 -18.630 1.00 51.33 H new ATOM 0 HE ARG A 22 10.460 0.271 -19.379 1.00 41.22 H new ATOM 0 HH11 ARG A 22 7.126 0.932 -18.428 1.00 41.13 H new ATOM 0 HH12 ARG A 22 6.495 -0.531 -19.192 1.00 41.13 H new ATOM 0 HH21 ARG A 22 9.644 -1.607 -20.357 1.00 40.20 H new ATOM 0 HH22 ARG A 22 7.915 -1.963 -20.280 1.00 40.20 H new ATOM 186 N GLN A 23 10.367 6.423 -15.207 1.00 24.34 N ATOM 187 CA GLN A 23 10.762 7.079 -13.966 1.00 30.34 C ATOM 188 C GLN A 23 9.584 7.172 -13.001 1.00 24.42 C ATOM 189 O GLN A 23 8.571 7.804 -13.301 1.00 32.12 O ATOM 190 CB GLN A 23 11.311 8.477 -14.255 1.00 71.22 C ATOM 191 CG GLN A 23 11.531 9.315 -13.006 1.00 71.31 C ATOM 192 CD GLN A 23 12.719 10.248 -13.131 1.00 61.12 C ATOM 193 OE1 GLN A 23 12.637 11.293 -13.778 1.00 22.35 O ATOM 194 NE2 GLN A 23 13.833 9.875 -12.511 1.00 52.15 N ATOM 0 H GLN A 23 9.630 6.903 -15.723 1.00 24.34 H new ATOM 0 HA GLN A 23 11.544 6.479 -13.500 1.00 30.34 H new ATOM 0 HB2 GLN A 23 12.256 8.384 -14.791 1.00 71.22 H new ATOM 0 HB3 GLN A 23 10.620 9.000 -14.916 1.00 71.22 H new ATOM 0 HG2 GLN A 23 10.634 9.900 -12.803 1.00 71.31 H new ATOM 0 HG3 GLN A 23 11.681 8.655 -12.152 1.00 71.31 H new ATOM 0 HE21 GLN A 23 13.856 9.001 -11.986 1.00 52.15 H new ATOM 0 HE22 GLN A 23 14.665 10.463 -12.560 1.00 52.15 H new ATOM 203 N LEU A 24 9.724 6.538 -11.842 1.00 24.13 N ATOM 204 CA LEU A 24 8.672 6.549 -10.832 1.00 33.32 C ATOM 205 C LEU A 24 8.452 7.957 -10.289 1.00 3.11 C ATOM 206 O LEU A 24 9.277 8.480 -9.539 1.00 63.33 O ATOM 207 CB LEU A 24 9.026 5.598 -9.687 1.00 62.01 C ATOM 208 CG LEU A 24 8.083 5.616 -8.483 1.00 63.24 C ATOM 209 CD1 LEU A 24 6.678 5.213 -8.901 1.00 35.34 C ATOM 210 CD2 LEU A 24 8.601 4.696 -7.387 1.00 73.11 C ATOM 0 H LEU A 24 10.556 6.010 -11.578 1.00 24.13 H new ATOM 0 HA LEU A 24 7.748 6.213 -11.303 1.00 33.32 H new ATOM 0 HB2 LEU A 24 9.059 4.583 -10.082 1.00 62.01 H new ATOM 0 HB3 LEU A 24 10.031 5.838 -9.340 1.00 62.01 H new ATOM 0 HG LEU A 24 8.045 6.632 -8.089 1.00 63.24 H new ATOM 0 HD11 LEU A 24 6.020 5.231 -8.032 1.00 35.34 H new ATOM 0 HD12 LEU A 24 6.307 5.911 -9.651 1.00 35.34 H new ATOM 0 HD13 LEU A 24 6.698 4.207 -9.320 1.00 35.34 H new ATOM 0 HD21 LEU A 24 7.918 4.721 -6.538 1.00 73.11 H new ATOM 0 HD22 LEU A 24 8.668 3.677 -7.769 1.00 73.11 H new ATOM 0 HD23 LEU A 24 9.588 5.030 -7.068 1.00 73.11 H new ATOM 222 N ASP A 25 7.335 8.565 -10.671 1.00 14.14 N ATOM 223 CA ASP A 25 7.004 9.912 -10.220 1.00 5.04 C ATOM 224 C ASP A 25 5.720 9.910 -9.396 1.00 64.10 C ATOM 225 O ASP A 25 4.899 9.000 -9.509 1.00 63.54 O ATOM 226 CB ASP A 25 6.855 10.852 -11.417 1.00 64.31 C ATOM 227 CG ASP A 25 7.510 12.199 -11.181 1.00 35.21 C ATOM 228 OD1 ASP A 25 7.499 12.669 -10.024 1.00 3.03 O ATOM 229 OD2 ASP A 25 8.032 12.783 -12.153 1.00 24.41 O ATOM 0 H ASP A 25 6.643 8.147 -11.292 1.00 14.14 H new ATOM 0 HA ASP A 25 7.819 10.267 -9.589 1.00 5.04 H new ATOM 0 HB2 ASP A 25 7.296 10.386 -12.298 1.00 64.31 H new ATOM 0 HB3 ASP A 25 5.796 10.999 -11.630 1.00 64.31 H new ATOM 234 N PHE A 26 5.554 10.934 -8.566 1.00 50.42 N ATOM 235 CA PHE A 26 4.371 11.050 -7.722 1.00 32.24 C ATOM 236 C PHE A 26 3.244 11.768 -8.459 1.00 23.12 C ATOM 237 O PHE A 26 2.072 11.415 -8.320 1.00 42.31 O ATOM 238 CB PHE A 26 4.710 11.799 -6.431 1.00 42.25 C ATOM 239 CG PHE A 26 5.976 11.323 -5.777 1.00 15.21 C ATOM 240 CD1 PHE A 26 7.206 11.824 -6.171 1.00 71.55 C ATOM 241 CD2 PHE A 26 5.935 10.375 -4.767 1.00 54.14 C ATOM 242 CE1 PHE A 26 8.372 11.388 -5.571 1.00 22.10 C ATOM 243 CE2 PHE A 26 7.097 9.936 -4.163 1.00 3.10 C ATOM 244 CZ PHE A 26 8.318 10.442 -4.566 1.00 53.11 C ATOM 0 H PHE A 26 6.224 11.696 -8.460 1.00 50.42 H new ATOM 0 HA PHE A 26 4.034 10.044 -7.472 1.00 32.24 H new ATOM 0 HB2 PHE A 26 4.802 12.863 -6.651 1.00 42.25 H new ATOM 0 HB3 PHE A 26 3.884 11.689 -5.729 1.00 42.25 H new ATOM 0 HD1 PHE A 26 7.254 12.564 -6.956 1.00 71.55 H new ATOM 0 HD2 PHE A 26 4.984 9.975 -4.449 1.00 54.14 H new ATOM 0 HE1 PHE A 26 9.325 11.787 -5.888 1.00 22.10 H new ATOM 0 HE2 PHE A 26 7.051 9.198 -3.376 1.00 3.10 H new ATOM 0 HZ PHE A 26 9.228 10.099 -4.096 1.00 53.11 H new ATOM 254 N LEU A 27 3.607 12.777 -9.242 1.00 45.34 N ATOM 255 CA LEU A 27 2.628 13.547 -10.002 1.00 62.32 C ATOM 256 C LEU A 27 2.771 13.284 -11.498 1.00 32.31 C ATOM 257 O LEU A 27 3.395 14.051 -12.231 1.00 61.33 O ATOM 258 CB LEU A 27 2.792 15.041 -9.718 1.00 24.35 C ATOM 259 CG LEU A 27 4.206 15.602 -9.873 1.00 41.32 C ATOM 260 CD1 LEU A 27 4.248 16.643 -10.982 1.00 22.44 C ATOM 261 CD2 LEU A 27 4.690 16.200 -8.560 1.00 23.40 C ATOM 0 H LEU A 27 4.572 13.082 -9.368 1.00 45.34 H new ATOM 0 HA LEU A 27 1.633 13.231 -9.689 1.00 62.32 H new ATOM 0 HB2 LEU A 27 2.129 15.592 -10.385 1.00 24.35 H new ATOM 0 HB3 LEU A 27 2.455 15.236 -8.700 1.00 24.35 H new ATOM 0 HG LEU A 27 4.873 14.784 -10.144 1.00 41.32 H new ATOM 0 HD11 LEU A 27 5.262 17.031 -11.078 1.00 22.44 H new ATOM 0 HD12 LEU A 27 3.944 16.185 -11.923 1.00 22.44 H new ATOM 0 HD13 LEU A 27 3.568 17.460 -10.740 1.00 22.44 H new ATOM 0 HD21 LEU A 27 5.698 16.594 -8.689 1.00 23.40 H new ATOM 0 HD22 LEU A 27 4.021 17.006 -8.259 1.00 23.40 H new ATOM 0 HD23 LEU A 27 4.698 15.429 -7.790 1.00 23.40 H new ATOM 273 N PRO A 28 2.177 12.175 -11.963 1.00 70.32 N ATOM 274 CA PRO A 28 2.221 11.786 -13.376 1.00 3.30 C ATOM 275 C PRO A 28 1.397 12.716 -14.259 1.00 54.40 C ATOM 276 O PRO A 28 0.231 12.990 -13.971 1.00 43.52 O ATOM 277 CB PRO A 28 1.621 10.378 -13.376 1.00 5.03 C ATOM 278 CG PRO A 28 0.748 10.338 -12.169 1.00 43.43 C ATOM 279 CD PRO A 28 1.416 11.215 -11.146 1.00 20.31 C ATOM 0 HA PRO A 28 3.232 11.833 -13.780 1.00 3.30 H new ATOM 0 HB2 PRO A 28 1.049 10.192 -14.285 1.00 5.03 H new ATOM 0 HB3 PRO A 28 2.399 9.616 -13.327 1.00 5.03 H new ATOM 0 HG2 PRO A 28 -0.254 10.701 -12.400 1.00 43.43 H new ATOM 0 HG3 PRO A 28 0.640 9.319 -11.799 1.00 43.43 H new ATOM 0 HD2 PRO A 28 0.687 11.718 -10.510 1.00 20.31 H new ATOM 0 HD3 PRO A 28 2.069 10.640 -10.489 1.00 20.31 H new ATOM 287 N PHE A 29 2.008 13.199 -15.336 1.00 1.03 N ATOM 288 CA PHE A 29 1.330 14.099 -16.261 1.00 11.31 C ATOM 289 C PHE A 29 0.511 13.314 -17.281 1.00 51.45 C ATOM 290 O PHE A 29 1.063 12.646 -18.156 1.00 23.44 O ATOM 291 CB PHE A 29 2.348 14.987 -16.981 1.00 32.53 C ATOM 292 CG PHE A 29 2.714 16.224 -16.212 1.00 21.30 C ATOM 293 CD1 PHE A 29 2.071 17.426 -16.460 1.00 71.52 C ATOM 294 CD2 PHE A 29 3.702 16.185 -15.241 1.00 62.04 C ATOM 295 CE1 PHE A 29 2.405 18.566 -15.754 1.00 64.13 C ATOM 296 CE2 PHE A 29 4.041 17.322 -14.532 1.00 74.11 C ATOM 297 CZ PHE A 29 3.392 18.514 -14.790 1.00 3.03 C ATOM 0 H PHE A 29 2.972 12.982 -15.589 1.00 1.03 H new ATOM 0 HA PHE A 29 0.652 14.729 -15.685 1.00 11.31 H new ATOM 0 HB2 PHE A 29 3.251 14.408 -17.174 1.00 32.53 H new ATOM 0 HB3 PHE A 29 1.943 15.278 -17.950 1.00 32.53 H new ATOM 0 HD1 PHE A 29 1.299 17.473 -17.214 1.00 71.52 H new ATOM 0 HD2 PHE A 29 4.213 15.256 -15.036 1.00 62.04 H new ATOM 0 HE1 PHE A 29 1.895 19.496 -15.956 1.00 64.13 H new ATOM 0 HE2 PHE A 29 4.812 17.279 -13.777 1.00 74.11 H new ATOM 0 HZ PHE A 29 3.656 19.404 -14.238 1.00 3.03 H new ATOM 307 N HIS A 30 -0.810 13.401 -17.163 1.00 73.34 N ATOM 308 CA HIS A 30 -1.707 12.699 -18.075 1.00 62.12 C ATOM 309 C HIS A 30 -1.943 13.516 -19.342 1.00 4.54 C ATOM 310 O HIS A 30 -2.421 14.650 -19.282 1.00 25.25 O ATOM 311 CB HIS A 30 -3.041 12.406 -17.388 1.00 24.33 C ATOM 312 CG HIS A 30 -4.070 11.817 -18.303 1.00 44.20 C ATOM 313 ND1 HIS A 30 -4.229 10.459 -18.482 1.00 51.31 N ATOM 314 CD2 HIS A 30 -4.996 12.411 -19.092 1.00 30.54 C ATOM 315 CE1 HIS A 30 -5.208 10.243 -19.343 1.00 22.24 C ATOM 316 NE2 HIS A 30 -5.690 11.411 -19.727 1.00 73.32 N ATOM 0 H HIS A 30 -1.283 13.950 -16.445 1.00 73.34 H new ATOM 0 HA HIS A 30 -1.236 11.757 -18.354 1.00 62.12 H new ATOM 0 HB2 HIS A 30 -2.870 11.720 -16.558 1.00 24.33 H new ATOM 0 HB3 HIS A 30 -3.432 13.330 -16.962 1.00 24.33 H new ATOM 0 HD2 HIS A 30 -5.158 13.473 -19.201 1.00 30.54 H new ATOM 0 HE1 HIS A 30 -5.555 9.276 -19.676 1.00 22.24 H new ATOM 0 HE2 HIS A 30 -6.454 11.548 -20.388 1.00 73.32 H new ATOM 324 N CYS A 31 -1.604 12.935 -20.487 1.00 62.23 N ATOM 325 CA CYS A 31 -1.777 13.609 -21.768 1.00 71.23 C ATOM 326 C CYS A 31 -3.189 13.399 -22.307 1.00 33.41 C ATOM 327 O CYS A 31 -3.681 12.272 -22.367 1.00 23.53 O ATOM 328 CB CYS A 31 -0.752 13.096 -22.781 1.00 64.31 C ATOM 329 SG CYS A 31 -0.106 14.379 -23.901 1.00 3.54 S ATOM 0 H CYS A 31 -1.207 11.998 -20.554 1.00 62.23 H new ATOM 0 HA CYS A 31 -1.621 14.676 -21.612 1.00 71.23 H new ATOM 0 HB2 CYS A 31 0.082 12.646 -22.242 1.00 64.31 H new ATOM 0 HB3 CYS A 31 -1.210 12.306 -23.377 1.00 64.31 H new ATOM 0 HG CYS A 31 -1.092 14.930 -24.545 1.00 3.54 H new ATOM 334 N SER A 32 -3.836 14.492 -22.698 1.00 73.21 N ATOM 335 CA SER A 32 -5.193 14.428 -23.229 1.00 12.45 C ATOM 336 C SER A 32 -5.177 14.326 -24.751 1.00 11.33 C ATOM 337 O SER A 32 -6.173 14.617 -25.414 1.00 65.24 O ATOM 338 CB SER A 32 -5.990 15.661 -22.797 1.00 51.01 C ATOM 339 OG SER A 32 -7.286 15.300 -22.352 1.00 11.23 O ATOM 0 H SER A 32 -3.443 15.432 -22.657 1.00 73.21 H new ATOM 0 HA SER A 32 -5.672 13.535 -22.828 1.00 12.45 H new ATOM 0 HB2 SER A 32 -5.459 16.180 -21.999 1.00 51.01 H new ATOM 0 HB3 SER A 32 -6.069 16.357 -23.632 1.00 51.01 H new ATOM 0 HG SER A 32 -7.775 16.105 -22.080 1.00 11.23 H new ATOM 345 N PHE A 33 -4.039 13.911 -25.298 1.00 13.25 N ATOM 346 CA PHE A 33 -3.892 13.771 -26.741 1.00 45.15 C ATOM 347 C PHE A 33 -3.591 12.324 -27.120 1.00 32.44 C ATOM 348 O PHE A 33 -4.205 11.768 -28.031 1.00 33.44 O ATOM 349 CB PHE A 33 -2.776 14.685 -27.252 1.00 51.44 C ATOM 350 CG PHE A 33 -2.778 16.046 -26.617 1.00 10.24 C ATOM 351 CD1 PHE A 33 -3.964 16.738 -26.433 1.00 53.00 C ATOM 352 CD2 PHE A 33 -1.593 16.634 -26.203 1.00 33.31 C ATOM 353 CE1 PHE A 33 -3.970 17.990 -25.848 1.00 4.31 C ATOM 354 CE2 PHE A 33 -1.592 17.885 -25.617 1.00 14.32 C ATOM 355 CZ PHE A 33 -2.782 18.565 -25.440 1.00 42.02 C ATOM 0 H PHE A 33 -3.206 13.666 -24.763 1.00 13.25 H new ATOM 0 HA PHE A 33 -4.834 14.062 -27.206 1.00 45.15 H new ATOM 0 HB2 PHE A 33 -1.813 14.208 -27.067 1.00 51.44 H new ATOM 0 HB3 PHE A 33 -2.874 14.796 -28.332 1.00 51.44 H new ATOM 0 HD1 PHE A 33 -4.896 16.293 -26.751 1.00 53.00 H new ATOM 0 HD2 PHE A 33 -0.660 16.108 -26.340 1.00 33.31 H new ATOM 0 HE1 PHE A 33 -4.902 18.518 -25.710 1.00 4.31 H new ATOM 0 HE2 PHE A 33 -0.662 18.331 -25.297 1.00 14.32 H new ATOM 0 HZ PHE A 33 -2.783 19.544 -24.984 1.00 42.02 H new ATOM 365 N CYS A 34 -2.642 11.719 -26.414 1.00 22.25 N ATOM 366 CA CYS A 34 -2.258 10.337 -26.674 1.00 25.21 C ATOM 367 C CYS A 34 -2.788 9.410 -25.584 1.00 13.12 C ATOM 368 O CYS A 34 -2.839 8.194 -25.760 1.00 22.43 O ATOM 369 CB CYS A 34 -0.735 10.217 -26.764 1.00 1.14 C ATOM 370 SG CYS A 34 0.138 10.674 -25.231 1.00 64.15 S ATOM 0 H CYS A 34 -2.124 12.165 -25.657 1.00 22.25 H new ATOM 0 HA CYS A 34 -2.697 10.038 -27.626 1.00 25.21 H new ATOM 0 HB2 CYS A 34 -0.477 9.191 -27.025 1.00 1.14 H new ATOM 0 HB3 CYS A 34 -0.378 10.851 -27.576 1.00 1.14 H new ATOM 0 HG CYS A 34 1.263 11.254 -25.529 1.00 64.15 H new ATOM 375 N ASN A 35 -3.183 9.995 -24.458 1.00 11.42 N ATOM 376 CA ASN A 35 -3.710 9.223 -23.339 1.00 21.33 C ATOM 377 C ASN A 35 -2.622 8.349 -22.721 1.00 12.21 C ATOM 378 O ASN A 35 -2.740 7.125 -22.689 1.00 60.22 O ATOM 379 CB ASN A 35 -4.879 8.351 -23.800 1.00 34.42 C ATOM 380 CG ASN A 35 -5.903 8.130 -22.703 1.00 73.42 C ATOM 381 OD1 ASN A 35 -6.713 9.009 -22.408 1.00 23.00 O ATOM 382 ND2 ASN A 35 -5.872 6.950 -22.093 1.00 43.44 N ATOM 0 H ASN A 35 -3.148 11.002 -24.296 1.00 11.42 H new ATOM 0 HA ASN A 35 -4.064 9.923 -22.582 1.00 21.33 H new ATOM 0 HB2 ASN A 35 -5.363 8.820 -24.656 1.00 34.42 H new ATOM 0 HB3 ASN A 35 -4.499 7.387 -24.138 1.00 34.42 H new ATOM 0 HD21 ASN A 35 -6.537 6.744 -21.348 1.00 43.44 H new ATOM 0 HD22 ASN A 35 -5.183 6.251 -22.370 1.00 43.44 H new ATOM 389 N GLU A 36 -1.565 8.988 -22.231 1.00 3.52 N ATOM 390 CA GLU A 36 -0.456 8.269 -21.614 1.00 53.12 C ATOM 391 C GLU A 36 0.163 9.088 -20.486 1.00 4.43 C ATOM 392 O GLU A 36 0.088 10.317 -20.483 1.00 3.21 O ATOM 393 CB GLU A 36 0.609 7.935 -22.661 1.00 32.54 C ATOM 394 CG GLU A 36 0.205 6.814 -23.604 1.00 34.02 C ATOM 395 CD GLU A 36 1.313 5.802 -23.816 1.00 24.51 C ATOM 396 OE1 GLU A 36 1.398 4.840 -23.023 1.00 55.03 O ATOM 397 OE2 GLU A 36 2.097 5.970 -24.774 1.00 14.54 O ATOM 0 H GLU A 36 -1.453 10.002 -22.249 1.00 3.52 H new ATOM 0 HA GLU A 36 -0.846 7.342 -21.194 1.00 53.12 H new ATOM 0 HB2 GLU A 36 0.825 8.830 -23.245 1.00 32.54 H new ATOM 0 HB3 GLU A 36 1.532 7.656 -22.152 1.00 32.54 H new ATOM 0 HG2 GLU A 36 -0.673 6.307 -23.204 1.00 34.02 H new ATOM 0 HG3 GLU A 36 -0.082 7.239 -24.566 1.00 34.02 H new ATOM 404 N ASP A 37 0.775 8.399 -19.529 1.00 34.21 N ATOM 405 CA ASP A 37 1.408 9.061 -18.395 1.00 1.34 C ATOM 406 C ASP A 37 2.909 9.209 -18.621 1.00 5.13 C ATOM 407 O ASP A 37 3.556 8.317 -19.172 1.00 14.55 O ATOM 408 CB ASP A 37 1.148 8.276 -17.108 1.00 44.10 C ATOM 409 CG ASP A 37 1.369 6.787 -17.284 1.00 72.53 C ATOM 410 OD1 ASP A 37 0.398 6.080 -17.626 1.00 72.11 O ATOM 411 OD2 ASP A 37 2.512 6.327 -17.080 1.00 2.34 O ATOM 0 H ASP A 37 0.846 7.382 -19.516 1.00 34.21 H new ATOM 0 HA ASP A 37 0.974 10.056 -18.298 1.00 1.34 H new ATOM 0 HB2 ASP A 37 1.804 8.647 -16.321 1.00 44.10 H new ATOM 0 HB3 ASP A 37 0.124 8.452 -16.779 1.00 44.10 H new ATOM 416 N PHE A 38 3.458 10.341 -18.193 1.00 5.12 N ATOM 417 CA PHE A 38 4.884 10.607 -18.350 1.00 74.14 C ATOM 418 C PHE A 38 5.393 11.517 -17.237 1.00 44.41 C ATOM 419 O PHE A 38 4.741 12.496 -16.871 1.00 73.45 O ATOM 420 CB PHE A 38 5.157 11.247 -19.713 1.00 61.32 C ATOM 421 CG PHE A 38 4.633 10.443 -20.869 1.00 24.33 C ATOM 422 CD1 PHE A 38 5.313 9.320 -21.313 1.00 41.24 C ATOM 423 CD2 PHE A 38 3.462 10.810 -21.511 1.00 34.24 C ATOM 424 CE1 PHE A 38 4.834 8.578 -22.376 1.00 73.13 C ATOM 425 CE2 PHE A 38 2.977 10.071 -22.574 1.00 2.24 C ATOM 426 CZ PHE A 38 3.665 8.955 -23.008 1.00 33.42 C ATOM 0 H PHE A 38 2.938 11.089 -17.735 1.00 5.12 H new ATOM 0 HA PHE A 38 5.415 9.657 -18.289 1.00 74.14 H new ATOM 0 HB2 PHE A 38 4.706 12.239 -19.737 1.00 61.32 H new ATOM 0 HB3 PHE A 38 6.232 11.383 -19.833 1.00 61.32 H new ATOM 0 HD1 PHE A 38 6.228 9.021 -20.823 1.00 41.24 H new ATOM 0 HD2 PHE A 38 2.922 11.684 -21.177 1.00 34.24 H new ATOM 0 HE1 PHE A 38 5.373 7.705 -22.712 1.00 73.13 H new ATOM 0 HE2 PHE A 38 2.061 10.366 -23.064 1.00 2.24 H new ATOM 0 HZ PHE A 38 3.290 8.378 -23.840 1.00 33.42 H new ATOM 436 N CYS A 39 6.564 11.188 -16.701 1.00 50.32 N ATOM 437 CA CYS A 39 7.163 11.974 -15.629 1.00 33.10 C ATOM 438 C CYS A 39 7.182 13.457 -15.987 1.00 42.21 C ATOM 439 O CYS A 39 7.099 13.825 -17.159 1.00 24.40 O ATOM 440 CB CYS A 39 8.585 11.488 -15.345 1.00 63.33 C ATOM 441 SG CYS A 39 9.813 12.019 -16.582 1.00 20.11 S ATOM 0 H CYS A 39 7.117 10.382 -16.992 1.00 50.32 H new ATOM 0 HA CYS A 39 6.556 11.842 -14.733 1.00 33.10 H new ATOM 0 HB2 CYS A 39 8.893 11.851 -14.364 1.00 63.33 H new ATOM 0 HB3 CYS A 39 8.582 10.399 -15.295 1.00 63.33 H new ATOM 0 HG CYS A 39 10.512 10.993 -16.968 1.00 20.11 H new ATOM 446 N SER A 40 7.293 14.305 -14.969 1.00 74.40 N ATOM 447 CA SER A 40 7.320 15.748 -15.175 1.00 75.13 C ATOM 448 C SER A 40 8.397 16.132 -16.185 1.00 54.32 C ATOM 449 O SER A 40 8.221 17.061 -16.973 1.00 3.04 O ATOM 450 CB SER A 40 7.567 16.469 -13.849 1.00 41.42 C ATOM 451 OG SER A 40 7.345 15.604 -12.749 1.00 1.52 O ATOM 0 H SER A 40 7.366 14.017 -13.993 1.00 74.40 H new ATOM 0 HA SER A 40 6.351 16.052 -15.570 1.00 75.13 H new ATOM 0 HB2 SER A 40 8.590 16.844 -13.820 1.00 41.42 H new ATOM 0 HB3 SER A 40 6.908 17.334 -13.774 1.00 41.42 H new ATOM 0 HG SER A 40 7.511 16.088 -11.913 1.00 1.52 H new ATOM 457 N ASN A 41 9.512 15.410 -16.155 1.00 72.12 N ATOM 458 CA ASN A 41 10.619 15.675 -17.067 1.00 72.31 C ATOM 459 C ASN A 41 10.190 15.470 -18.517 1.00 0.31 C ATOM 460 O ASN A 41 10.733 16.093 -19.430 1.00 10.20 O ATOM 461 CB ASN A 41 11.804 14.764 -16.741 1.00 4.31 C ATOM 462 CG ASN A 41 13.091 15.541 -16.536 1.00 53.13 C ATOM 463 OD1 ASN A 41 13.503 16.319 -17.397 1.00 13.01 O ATOM 464 ND2 ASN A 41 13.732 15.333 -15.392 1.00 71.42 N ATOM 0 H ASN A 41 9.673 14.637 -15.509 1.00 72.12 H new ATOM 0 HA ASN A 41 10.922 16.714 -16.939 1.00 72.31 H new ATOM 0 HB2 ASN A 41 11.581 14.191 -15.841 1.00 4.31 H new ATOM 0 HB3 ASN A 41 11.941 14.047 -17.550 1.00 4.31 H new ATOM 0 HD21 ASN A 41 14.603 15.827 -15.198 1.00 71.42 H new ATOM 0 HD22 ASN A 41 13.354 14.679 -14.707 1.00 71.42 H new ATOM 471 N HIS A 42 9.212 14.594 -18.721 1.00 72.31 N ATOM 472 CA HIS A 42 8.709 14.308 -20.060 1.00 34.31 C ATOM 473 C HIS A 42 7.231 14.671 -20.174 1.00 62.20 C ATOM 474 O HIS A 42 6.524 14.168 -21.048 1.00 3.31 O ATOM 475 CB HIS A 42 8.911 12.831 -20.399 1.00 35.41 C ATOM 476 CG HIS A 42 10.343 12.459 -20.628 1.00 2.01 C ATOM 477 ND1 HIS A 42 11.021 11.553 -19.840 1.00 30.12 N ATOM 478 CD2 HIS A 42 11.227 12.876 -21.565 1.00 30.42 C ATOM 479 CE1 HIS A 42 12.260 11.430 -20.281 1.00 21.40 C ATOM 480 NE2 HIS A 42 12.411 12.221 -21.327 1.00 53.34 N ATOM 0 H HIS A 42 8.752 14.070 -17.977 1.00 72.31 H new ATOM 0 HA HIS A 42 9.270 14.916 -20.770 1.00 34.31 H new ATOM 0 HB2 HIS A 42 8.512 12.223 -19.587 1.00 35.41 H new ATOM 0 HB3 HIS A 42 8.334 12.590 -21.292 1.00 35.41 H new ATOM 0 HD2 HIS A 42 11.037 13.590 -22.352 1.00 30.42 H new ATOM 0 HE1 HIS A 42 13.021 10.791 -19.858 1.00 21.40 H new ATOM 0 HE2 HIS A 42 13.268 12.328 -21.870 1.00 53.34 H new ATOM 488 N ARG A 43 6.771 15.545 -19.285 1.00 44.32 N ATOM 489 CA ARG A 43 5.378 15.974 -19.285 1.00 72.42 C ATOM 490 C ARG A 43 4.997 16.586 -20.630 1.00 2.31 C ATOM 491 O ARG A 43 3.894 16.370 -21.133 1.00 14.44 O ATOM 492 CB ARG A 43 5.133 16.985 -18.164 1.00 50.31 C ATOM 493 CG ARG A 43 5.950 18.259 -18.304 1.00 44.10 C ATOM 494 CD ARG A 43 6.061 18.999 -16.980 1.00 34.52 C ATOM 495 NE ARG A 43 7.119 20.005 -17.001 1.00 74.04 N ATOM 496 CZ ARG A 43 7.519 20.673 -15.925 1.00 44.15 C ATOM 497 NH1 ARG A 43 6.953 20.442 -14.749 1.00 4.51 N ATOM 498 NH2 ARG A 43 8.489 21.574 -16.025 1.00 74.22 N ATOM 0 H ARG A 43 7.343 15.970 -18.555 1.00 44.32 H new ATOM 0 HA ARG A 43 4.754 15.096 -19.115 1.00 72.42 H new ATOM 0 HB2 ARG A 43 4.074 17.243 -18.144 1.00 50.31 H new ATOM 0 HB3 ARG A 43 5.366 16.517 -17.207 1.00 50.31 H new ATOM 0 HG2 ARG A 43 6.947 18.014 -18.670 1.00 44.10 H new ATOM 0 HG3 ARG A 43 5.488 18.909 -19.047 1.00 44.10 H new ATOM 0 HD2 ARG A 43 5.109 19.479 -16.752 1.00 34.52 H new ATOM 0 HD3 ARG A 43 6.257 18.284 -16.181 1.00 34.52 H new ATOM 0 HE ARG A 43 7.576 20.206 -17.891 1.00 74.04 H new ATOM 0 HH11 ARG A 43 6.208 19.750 -14.669 1.00 4.51 H new ATOM 0 HH12 ARG A 43 7.262 20.956 -13.924 1.00 4.51 H new ATOM 0 HH21 ARG A 43 8.927 21.753 -16.928 1.00 74.22 H new ATOM 0 HH22 ARG A 43 8.796 22.087 -15.198 1.00 74.22 H new ATOM 512 N LEU A 44 5.917 17.351 -21.207 1.00 2.41 N ATOM 513 CA LEU A 44 5.679 17.996 -22.493 1.00 54.35 C ATOM 514 C LEU A 44 5.195 16.985 -23.528 1.00 41.22 C ATOM 515 O LEU A 44 5.312 15.775 -23.332 1.00 12.41 O ATOM 516 CB LEU A 44 6.955 18.679 -22.988 1.00 51.05 C ATOM 517 CG LEU A 44 7.662 19.590 -21.984 1.00 31.52 C ATOM 518 CD1 LEU A 44 8.931 20.168 -22.589 1.00 43.33 C ATOM 519 CD2 LEU A 44 6.731 20.703 -21.526 1.00 42.24 C ATOM 0 H LEU A 44 6.835 17.540 -20.804 1.00 2.41 H new ATOM 0 HA LEU A 44 4.902 18.748 -22.356 1.00 54.35 H new ATOM 0 HB2 LEU A 44 7.657 17.907 -23.305 1.00 51.05 H new ATOM 0 HB3 LEU A 44 6.709 19.268 -23.872 1.00 51.05 H new ATOM 0 HG LEU A 44 7.938 18.994 -21.114 1.00 31.52 H new ATOM 0 HD11 LEU A 44 9.420 20.814 -21.860 1.00 43.33 H new ATOM 0 HD12 LEU A 44 9.605 19.357 -22.865 1.00 43.33 H new ATOM 0 HD13 LEU A 44 8.679 20.749 -23.476 1.00 43.33 H new ATOM 0 HD21 LEU A 44 7.251 21.341 -20.812 1.00 42.24 H new ATOM 0 HD22 LEU A 44 6.423 21.297 -22.387 1.00 42.24 H new ATOM 0 HD23 LEU A 44 5.851 20.269 -21.051 1.00 42.24 H new ATOM 531 N LYS A 45 4.653 17.489 -24.632 1.00 25.01 N ATOM 532 CA LYS A 45 4.155 16.631 -25.700 1.00 41.25 C ATOM 533 C LYS A 45 5.308 15.976 -26.454 1.00 72.42 C ATOM 534 O LYS A 45 5.436 14.752 -26.467 1.00 31.21 O ATOM 535 CB LYS A 45 3.292 17.440 -26.671 1.00 53.21 C ATOM 536 CG LYS A 45 1.828 17.033 -26.668 1.00 65.10 C ATOM 537 CD LYS A 45 1.229 17.095 -28.063 1.00 65.01 C ATOM 538 CE LYS A 45 1.121 18.528 -28.560 1.00 13.53 C ATOM 539 NZ LYS A 45 0.058 19.285 -27.841 1.00 44.31 N ATOM 0 H LYS A 45 4.548 18.488 -24.810 1.00 25.01 H new ATOM 0 HA LYS A 45 3.547 15.847 -25.249 1.00 41.25 H new ATOM 0 HB2 LYS A 45 3.367 18.497 -26.416 1.00 53.21 H new ATOM 0 HB3 LYS A 45 3.690 17.326 -27.679 1.00 53.21 H new ATOM 0 HG2 LYS A 45 1.732 16.021 -26.274 1.00 65.10 H new ATOM 0 HG3 LYS A 45 1.268 17.689 -26.001 1.00 65.10 H new ATOM 0 HD2 LYS A 45 1.845 16.516 -28.751 1.00 65.01 H new ATOM 0 HD3 LYS A 45 0.241 16.636 -28.056 1.00 65.01 H new ATOM 0 HE2 LYS A 45 2.079 19.032 -28.428 1.00 13.53 H new ATOM 0 HE3 LYS A 45 0.907 18.527 -29.629 1.00 13.53 H new ATOM 0 HZ1 LYS A 45 -0.705 19.527 -28.505 1.00 44.31 H new ATOM 0 HZ2 LYS A 45 -0.325 18.700 -27.071 1.00 44.31 H new ATOM 0 HZ3 LYS A 45 0.461 20.158 -27.444 1.00 44.31 H new ATOM 553 N GLU A 46 6.144 16.798 -27.079 1.00 42.25 N ATOM 554 CA GLU A 46 7.286 16.296 -27.834 1.00 44.54 C ATOM 555 C GLU A 46 8.184 15.433 -26.953 1.00 70.42 C ATOM 556 O GLU A 46 8.846 14.513 -27.435 1.00 40.43 O ATOM 557 CB GLU A 46 8.092 17.460 -28.417 1.00 30.25 C ATOM 558 CG GLU A 46 8.651 18.401 -27.362 1.00 62.55 C ATOM 559 CD GLU A 46 9.038 19.751 -27.932 1.00 43.34 C ATOM 560 OE1 GLU A 46 10.233 20.106 -27.856 1.00 44.32 O ATOM 561 OE2 GLU A 46 8.147 20.453 -28.454 1.00 41.30 O ATOM 0 H GLU A 46 6.052 17.814 -27.078 1.00 42.25 H new ATOM 0 HA GLU A 46 6.907 15.681 -28.650 1.00 44.54 H new ATOM 0 HB2 GLU A 46 8.916 17.060 -29.009 1.00 30.25 H new ATOM 0 HB3 GLU A 46 7.456 18.027 -29.097 1.00 30.25 H new ATOM 0 HG2 GLU A 46 7.909 18.542 -26.576 1.00 62.55 H new ATOM 0 HG3 GLU A 46 9.524 17.943 -26.898 1.00 62.55 H new ATOM 568 N ASP A 47 8.201 15.735 -25.660 1.00 11.22 N ATOM 569 CA ASP A 47 9.016 14.987 -24.710 1.00 62.11 C ATOM 570 C ASP A 47 8.792 13.486 -24.866 1.00 0.03 C ATOM 571 O ASP A 47 9.742 12.720 -25.033 1.00 34.11 O ATOM 572 CB ASP A 47 8.694 15.418 -23.278 1.00 71.53 C ATOM 573 CG ASP A 47 9.729 16.370 -22.713 1.00 64.31 C ATOM 574 OD1 ASP A 47 10.916 16.242 -23.082 1.00 14.25 O ATOM 575 OD2 ASP A 47 9.354 17.242 -21.902 1.00 32.35 O ATOM 0 H ASP A 47 7.659 16.493 -25.245 1.00 11.22 H new ATOM 0 HA ASP A 47 10.064 15.203 -24.919 1.00 62.11 H new ATOM 0 HB2 ASP A 47 7.715 15.897 -23.257 1.00 71.53 H new ATOM 0 HB3 ASP A 47 8.631 14.535 -22.642 1.00 71.53 H new ATOM 580 N HIS A 48 7.530 13.072 -24.809 1.00 1.24 N ATOM 581 CA HIS A 48 7.181 11.662 -24.943 1.00 0.43 C ATOM 582 C HIS A 48 6.804 11.331 -26.383 1.00 71.24 C ATOM 583 O HIS A 48 6.125 10.337 -26.645 1.00 53.53 O ATOM 584 CB HIS A 48 6.025 11.310 -24.007 1.00 14.24 C ATOM 585 CG HIS A 48 4.773 12.084 -24.283 1.00 52.54 C ATOM 586 ND1 HIS A 48 4.362 13.152 -23.513 1.00 45.24 N ATOM 587 CD2 HIS A 48 3.840 11.942 -25.254 1.00 31.12 C ATOM 588 CE1 HIS A 48 3.231 13.632 -23.997 1.00 35.20 C ATOM 589 NE2 HIS A 48 2.892 12.915 -25.054 1.00 1.24 N ATOM 0 H HIS A 48 6.732 13.693 -24.671 1.00 1.24 H new ATOM 0 HA HIS A 48 8.054 11.069 -24.669 1.00 0.43 H new ATOM 0 HB2 HIS A 48 5.810 10.245 -24.093 1.00 14.24 H new ATOM 0 HB3 HIS A 48 6.334 11.490 -22.977 1.00 14.24 H new ATOM 0 HD2 HIS A 48 3.841 11.201 -26.040 1.00 31.12 H new ATOM 0 HE1 HIS A 48 2.677 14.468 -23.597 1.00 35.20 H new ATOM 0 HE2 HIS A 48 2.061 13.061 -25.628 1.00 1.24 H new ATOM 597 N HIS A 49 7.248 12.169 -27.314 1.00 42.14 N ATOM 598 CA HIS A 49 6.957 11.965 -28.729 1.00 30.20 C ATOM 599 C HIS A 49 5.463 11.748 -28.950 1.00 61.23 C ATOM 600 O HIS A 49 5.050 10.739 -29.522 1.00 73.25 O ATOM 601 CB HIS A 49 7.743 10.768 -29.266 1.00 0.24 C ATOM 602 CG HIS A 49 9.223 10.889 -29.073 1.00 24.24 C ATOM 603 ND1 HIS A 49 10.061 11.455 -30.010 1.00 71.04 N ATOM 604 CD2 HIS A 49 10.015 10.514 -28.041 1.00 22.31 C ATOM 605 CE1 HIS A 49 11.304 11.421 -29.565 1.00 0.33 C ATOM 606 NE2 HIS A 49 11.304 10.855 -28.371 1.00 55.32 N ATOM 0 H HIS A 49 7.811 12.996 -27.114 1.00 42.14 H new ATOM 0 HA HIS A 49 7.260 12.861 -29.270 1.00 30.20 H new ATOM 0 HB2 HIS A 49 7.393 9.862 -28.771 1.00 0.24 H new ATOM 0 HB3 HIS A 49 7.532 10.652 -30.329 1.00 0.24 H new ATOM 0 HD1 HIS A 49 9.767 11.840 -30.907 1.00 71.04 H new ATOM 0 HD2 HIS A 49 9.693 10.036 -27.128 1.00 22.31 H new ATOM 0 HE1 HIS A 49 12.173 11.793 -30.088 1.00 0.33 H new ATOM 614 N CYS A 50 4.658 12.700 -28.493 1.00 14.43 N ATOM 615 CA CYS A 50 3.210 12.614 -28.639 1.00 74.20 C ATOM 616 C CYS A 50 2.825 12.339 -30.090 1.00 20.11 C ATOM 617 O CYS A 50 3.209 13.079 -30.996 1.00 24.04 O ATOM 618 CB CYS A 50 2.549 13.909 -28.161 1.00 64.44 C ATOM 619 SG CYS A 50 0.783 13.735 -27.752 1.00 53.42 S ATOM 0 H CYS A 50 4.984 13.541 -28.018 1.00 14.43 H new ATOM 0 HA CYS A 50 2.857 11.786 -28.024 1.00 74.20 H new ATOM 0 HB2 CYS A 50 3.081 14.273 -27.282 1.00 64.44 H new ATOM 0 HB3 CYS A 50 2.658 14.668 -28.936 1.00 64.44 H new ATOM 0 HG CYS A 50 0.083 14.529 -28.507 1.00 53.42 H new