USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=10 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 -52:sc= 0.412 USER MOD Set 1.2: A 34 CYS SG : rot -135:sc= -0.347 USER MOD Set 1.3: A 45 LYS NZ :NH3+ -150:sc= 1.36 (180deg=0.631) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -1.97 K(o=-1.2,f=-4.2) USER MOD Set 1.5: A 50 CYS SG : rot -120:sc= -0.63 USER MOD Set 2.1: A 18 CYS SG : rot 174:sc= 0.295 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -0.565 USER MOD Set 2.3: A 39 CYS SG : rot -134:sc= 0.0763 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -0.292 X(o=-0.48,f=-0.49) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -3.89! C(o=-3.9!,f=-6.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 30 HIS : no HD1:sc= -0.156 X(o=-0.16,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=0.042) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 2.303 5.904 -8.117 1.00 64.35 N ATOM 66 CA GLY A 15 3.188 6.605 -9.030 1.00 22.44 C ATOM 67 C GLY A 15 3.264 5.940 -10.390 1.00 33.43 C ATOM 68 O GLY A 15 3.262 4.713 -10.491 1.00 22.45 O ATOM 0 HA2 GLY A 15 2.842 7.632 -9.150 1.00 22.44 H new ATOM 0 HA3 GLY A 15 4.187 6.654 -8.597 1.00 22.44 H new ATOM 72 N LYS A 16 3.328 6.751 -11.440 1.00 64.42 N ATOM 73 CA LYS A 16 3.404 6.235 -12.802 1.00 23.01 C ATOM 74 C LYS A 16 4.795 6.454 -13.390 1.00 33.11 C ATOM 75 O LYS A 16 5.326 7.564 -13.357 1.00 12.51 O ATOM 76 CB LYS A 16 2.353 6.912 -13.685 1.00 23.42 C ATOM 77 CG LYS A 16 1.368 5.940 -14.311 1.00 20.11 C ATOM 78 CD LYS A 16 0.499 5.272 -13.259 1.00 34.01 C ATOM 79 CE LYS A 16 -0.534 4.352 -13.892 1.00 14.15 C ATOM 80 NZ LYS A 16 0.054 3.039 -14.275 1.00 75.23 N ATOM 0 H LYS A 16 3.329 7.769 -11.374 1.00 64.42 H new ATOM 0 HA LYS A 16 3.207 5.163 -12.770 1.00 23.01 H new ATOM 0 HB2 LYS A 16 1.803 7.640 -13.088 1.00 23.42 H new ATOM 0 HB3 LYS A 16 2.858 7.465 -14.477 1.00 23.42 H new ATOM 0 HG2 LYS A 16 0.736 6.470 -15.024 1.00 20.11 H new ATOM 0 HG3 LYS A 16 1.912 5.180 -14.871 1.00 20.11 H new ATOM 0 HD2 LYS A 16 1.127 4.700 -12.576 1.00 34.01 H new ATOM 0 HD3 LYS A 16 -0.006 6.034 -12.665 1.00 34.01 H new ATOM 0 HE2 LYS A 16 -1.355 4.192 -13.193 1.00 14.15 H new ATOM 0 HE3 LYS A 16 -0.956 4.832 -14.775 1.00 14.15 H new ATOM 0 HZ1 LYS A 16 -0.681 2.441 -14.703 1.00 75.23 H new ATOM 0 HZ2 LYS A 16 0.821 3.189 -14.961 1.00 75.23 H new ATOM 0 HZ3 LYS A 16 0.434 2.569 -13.429 1.00 75.23 H new ATOM 94 N HIS A 17 5.379 5.388 -13.929 1.00 11.42 N ATOM 95 CA HIS A 17 6.707 5.465 -14.526 1.00 43.34 C ATOM 96 C HIS A 17 6.634 6.022 -15.945 1.00 15.11 C ATOM 97 O HIS A 17 5.799 5.600 -16.746 1.00 63.22 O ATOM 98 CB HIS A 17 7.364 4.084 -14.541 1.00 55.45 C ATOM 99 CG HIS A 17 7.212 3.335 -13.254 1.00 10.15 C ATOM 100 ND1 HIS A 17 6.033 2.734 -12.867 1.00 14.44 N ATOM 101 CD2 HIS A 17 8.101 3.089 -12.262 1.00 55.35 C ATOM 102 CE1 HIS A 17 6.202 2.153 -11.692 1.00 52.14 C ATOM 103 NE2 HIS A 17 7.448 2.353 -11.304 1.00 43.31 N ATOM 0 H HIS A 17 4.953 4.462 -13.964 1.00 11.42 H new ATOM 0 HA HIS A 17 7.312 6.140 -13.920 1.00 43.34 H new ATOM 0 HB2 HIS A 17 6.931 3.494 -15.349 1.00 55.45 H new ATOM 0 HB3 HIS A 17 8.425 4.198 -14.762 1.00 55.45 H new ATOM 0 HD2 HIS A 17 9.131 3.412 -12.230 1.00 55.35 H new ATOM 0 HE1 HIS A 17 5.449 1.607 -11.143 1.00 52.14 H new ATOM 0 HE2 HIS A 17 7.859 2.016 -10.434 1.00 43.31 H new ATOM 111 N CYS A 18 7.511 6.973 -16.249 1.00 31.34 N ATOM 112 CA CYS A 18 7.545 7.589 -17.569 1.00 61.25 C ATOM 113 C CYS A 18 7.587 6.526 -18.664 1.00 52.52 C ATOM 114 O CYS A 18 8.327 5.548 -18.566 1.00 53.00 O ATOM 115 CB CYS A 18 8.759 8.512 -17.693 1.00 54.32 C ATOM 116 SG CYS A 18 8.769 9.528 -19.205 1.00 52.14 S ATOM 0 H CYS A 18 8.208 7.334 -15.598 1.00 31.34 H new ATOM 0 HA CYS A 18 6.636 8.177 -17.692 1.00 61.25 H new ATOM 0 HB2 CYS A 18 8.791 9.171 -16.825 1.00 54.32 H new ATOM 0 HB3 CYS A 18 9.666 7.907 -17.668 1.00 54.32 H new ATOM 0 HG CYS A 18 9.763 10.364 -19.159 1.00 52.14 H new ATOM 121 N ALA A 19 6.787 6.727 -19.707 1.00 3.43 N ATOM 122 CA ALA A 19 6.734 5.789 -20.821 1.00 23.02 C ATOM 123 C ALA A 19 7.741 6.164 -21.903 1.00 2.11 C ATOM 124 O ALA A 19 7.591 5.781 -23.063 1.00 44.24 O ATOM 125 CB ALA A 19 5.329 5.737 -21.400 1.00 75.24 C ATOM 0 H ALA A 19 6.167 7.531 -19.803 1.00 3.43 H new ATOM 0 HA ALA A 19 6.997 4.800 -20.444 1.00 23.02 H new ATOM 0 HB1 ALA A 19 5.304 5.032 -22.231 1.00 75.24 H new ATOM 0 HB2 ALA A 19 4.630 5.414 -20.629 1.00 75.24 H new ATOM 0 HB3 ALA A 19 5.045 6.728 -21.755 1.00 75.24 H new ATOM 131 N TYR A 20 8.766 6.915 -21.516 1.00 0.22 N ATOM 132 CA TYR A 20 9.796 7.345 -22.454 1.00 61.21 C ATOM 133 C TYR A 20 11.190 7.086 -21.889 1.00 54.13 C ATOM 134 O TYR A 20 12.101 6.685 -22.613 1.00 45.22 O ATOM 135 CB TYR A 20 9.633 8.831 -22.778 1.00 72.21 C ATOM 136 CG TYR A 20 10.483 9.294 -23.940 1.00 15.23 C ATOM 137 CD1 TYR A 20 11.782 9.742 -23.739 1.00 45.44 C ATOM 138 CD2 TYR A 20 9.986 9.285 -25.237 1.00 75.11 C ATOM 139 CE1 TYR A 20 12.562 10.167 -24.797 1.00 45.55 C ATOM 140 CE2 TYR A 20 10.759 9.707 -26.301 1.00 72.42 C ATOM 141 CZ TYR A 20 12.046 10.147 -26.076 1.00 44.24 C ATOM 142 OH TYR A 20 12.819 10.570 -27.134 1.00 23.53 O ATOM 0 H TYR A 20 8.906 7.239 -20.559 1.00 0.22 H new ATOM 0 HA TYR A 20 9.681 6.766 -23.370 1.00 61.21 H new ATOM 0 HB2 TYR A 20 8.585 9.033 -23.002 1.00 72.21 H new ATOM 0 HB3 TYR A 20 9.889 9.417 -21.895 1.00 72.21 H new ATOM 0 HD1 TYR A 20 12.189 9.758 -22.739 1.00 45.44 H new ATOM 0 HD2 TYR A 20 8.978 8.942 -25.417 1.00 75.11 H new ATOM 0 HE1 TYR A 20 13.570 10.513 -24.624 1.00 45.55 H new ATOM 0 HE2 TYR A 20 10.358 9.692 -27.303 1.00 72.42 H new ATOM 0 HH TYR A 20 12.307 10.491 -27.966 1.00 23.53 H new ATOM 152 N CYS A 21 11.347 7.318 -20.590 1.00 53.04 N ATOM 153 CA CYS A 21 12.627 7.111 -19.926 1.00 25.25 C ATOM 154 C CYS A 21 12.458 6.256 -18.673 1.00 0.13 C ATOM 155 O CYS A 21 13.391 6.101 -17.884 1.00 75.32 O ATOM 156 CB CYS A 21 13.258 8.455 -19.558 1.00 2.35 C ATOM 157 SG CYS A 21 12.512 9.252 -18.099 1.00 42.10 S ATOM 0 H CYS A 21 10.603 7.650 -19.977 1.00 53.04 H new ATOM 0 HA CYS A 21 13.286 6.585 -20.617 1.00 25.25 H new ATOM 0 HB2 CYS A 21 14.322 8.306 -19.373 1.00 2.35 H new ATOM 0 HB3 CYS A 21 13.174 9.129 -20.410 1.00 2.35 H new ATOM 0 HG CYS A 21 11.226 9.347 -18.266 1.00 42.10 H new ATOM 162 N ARG A 22 11.262 5.704 -18.497 1.00 52.40 N ATOM 163 CA ARG A 22 10.969 4.866 -17.340 1.00 45.44 C ATOM 164 C ARG A 22 11.460 5.525 -16.054 1.00 73.21 C ATOM 165 O ARG A 22 12.458 5.103 -15.472 1.00 23.21 O ATOM 166 CB ARG A 22 11.621 3.492 -17.502 1.00 74.53 C ATOM 167 CG ARG A 22 11.307 2.822 -18.830 1.00 71.32 C ATOM 168 CD ARG A 22 12.284 3.249 -19.914 1.00 52.33 C ATOM 169 NE ARG A 22 12.480 2.205 -20.917 1.00 5.45 N ATOM 170 CZ ARG A 22 13.274 2.341 -21.973 1.00 51.32 C ATOM 171 NH1 ARG A 22 13.942 3.471 -22.164 1.00 74.32 N ATOM 172 NH2 ARG A 22 13.401 1.346 -22.841 1.00 60.23 N ATOM 0 H ARG A 22 10.480 5.822 -19.141 1.00 52.40 H new ATOM 0 HA ARG A 22 9.888 4.743 -17.275 1.00 45.44 H new ATOM 0 HB2 ARG A 22 12.701 3.598 -17.405 1.00 74.53 H new ATOM 0 HB3 ARG A 22 11.290 2.844 -16.690 1.00 74.53 H new ATOM 0 HG2 ARG A 22 11.345 1.739 -18.710 1.00 71.32 H new ATOM 0 HG3 ARG A 22 10.291 3.074 -19.135 1.00 71.32 H new ATOM 0 HD2 ARG A 22 11.915 4.153 -20.399 1.00 52.33 H new ATOM 0 HD3 ARG A 22 13.243 3.500 -19.460 1.00 52.33 H new ATOM 0 HE ARG A 22 11.980 1.324 -20.800 1.00 5.45 H new ATOM 0 HH11 ARG A 22 13.847 4.238 -21.499 1.00 74.32 H new ATOM 0 HH12 ARG A 22 14.551 3.572 -22.976 1.00 74.32 H new ATOM 0 HH21 ARG A 22 12.889 0.476 -22.698 1.00 60.23 H new ATOM 0 HH22 ARG A 22 14.011 1.451 -23.652 1.00 60.23 H new ATOM 186 N GLN A 23 10.750 6.561 -15.618 1.00 61.31 N ATOM 187 CA GLN A 23 11.114 7.278 -14.402 1.00 23.32 C ATOM 188 C GLN A 23 9.986 7.220 -13.377 1.00 61.42 C ATOM 189 O GLN A 23 8.897 7.748 -13.606 1.00 43.24 O ATOM 190 CB GLN A 23 11.451 8.734 -14.725 1.00 4.32 C ATOM 191 CG GLN A 23 12.938 9.044 -14.659 1.00 64.43 C ATOM 192 CD GLN A 23 13.356 9.621 -13.321 1.00 50.13 C ATOM 193 OE1 GLN A 23 12.943 9.137 -12.267 1.00 60.01 O ATOM 194 NE2 GLN A 23 14.180 10.662 -13.357 1.00 33.04 N ATOM 0 H GLN A 23 9.920 6.922 -16.089 1.00 61.31 H new ATOM 0 HA GLN A 23 11.993 6.795 -13.975 1.00 23.32 H new ATOM 0 HB2 GLN A 23 11.083 8.970 -15.723 1.00 4.32 H new ATOM 0 HB3 GLN A 23 10.922 9.384 -14.028 1.00 4.32 H new ATOM 0 HG2 GLN A 23 13.504 8.132 -14.850 1.00 64.43 H new ATOM 0 HG3 GLN A 23 13.194 9.749 -15.450 1.00 64.43 H new ATOM 0 HE21 GLN A 23 14.497 11.031 -14.254 1.00 33.04 H new ATOM 0 HE22 GLN A 23 14.496 11.093 -12.488 1.00 33.04 H new ATOM 203 N LEU A 24 10.253 6.574 -12.247 1.00 53.31 N ATOM 204 CA LEU A 24 9.259 6.447 -11.186 1.00 64.34 C ATOM 205 C LEU A 24 9.016 7.789 -10.504 1.00 31.11 C ATOM 206 O LEU A 24 9.837 8.252 -9.712 1.00 32.44 O ATOM 207 CB LEU A 24 9.715 5.413 -10.155 1.00 64.34 C ATOM 208 CG LEU A 24 8.827 5.259 -8.921 1.00 33.14 C ATOM 209 CD1 LEU A 24 7.452 4.741 -9.314 1.00 20.54 C ATOM 210 CD2 LEU A 24 9.479 4.331 -7.906 1.00 71.44 C ATOM 0 H LEU A 24 11.148 6.130 -12.042 1.00 53.31 H new ATOM 0 HA LEU A 24 8.323 6.115 -11.636 1.00 64.34 H new ATOM 0 HB2 LEU A 24 9.787 4.444 -10.649 1.00 64.34 H new ATOM 0 HB3 LEU A 24 10.719 5.678 -9.824 1.00 64.34 H new ATOM 0 HG LEU A 24 8.705 6.239 -8.460 1.00 33.14 H new ATOM 0 HD11 LEU A 24 6.834 4.638 -8.422 1.00 20.54 H new ATOM 0 HD12 LEU A 24 6.982 5.443 -10.002 1.00 20.54 H new ATOM 0 HD13 LEU A 24 7.554 3.770 -9.799 1.00 20.54 H new ATOM 0 HD21 LEU A 24 8.832 4.233 -7.034 1.00 71.44 H new ATOM 0 HD22 LEU A 24 9.632 3.350 -8.356 1.00 71.44 H new ATOM 0 HD23 LEU A 24 10.440 4.744 -7.600 1.00 71.44 H new ATOM 222 N ASP A 25 7.882 8.408 -10.815 1.00 65.21 N ATOM 223 CA ASP A 25 7.529 9.696 -10.229 1.00 72.34 C ATOM 224 C ASP A 25 6.226 9.595 -9.442 1.00 50.33 C ATOM 225 O ASP A 25 5.471 8.634 -9.592 1.00 13.54 O ATOM 226 CB ASP A 25 7.399 10.758 -11.322 1.00 14.32 C ATOM 227 CG ASP A 25 8.653 11.597 -11.466 1.00 64.34 C ATOM 228 OD1 ASP A 25 8.531 12.799 -11.780 1.00 52.52 O ATOM 229 OD2 ASP A 25 9.758 11.050 -11.265 1.00 51.40 O ATOM 0 H ASP A 25 7.192 8.039 -11.469 1.00 65.21 H new ATOM 0 HA ASP A 25 8.325 9.987 -9.543 1.00 72.34 H new ATOM 0 HB2 ASP A 25 7.180 10.272 -12.273 1.00 14.32 H new ATOM 0 HB3 ASP A 25 6.554 11.408 -11.094 1.00 14.32 H new ATOM 234 N PHE A 26 5.969 10.593 -8.603 1.00 3.01 N ATOM 235 CA PHE A 26 4.759 10.616 -7.790 1.00 52.22 C ATOM 236 C PHE A 26 3.639 11.368 -8.504 1.00 1.34 C ATOM 237 O PHE A 26 2.470 10.989 -8.421 1.00 40.12 O ATOM 238 CB PHE A 26 5.042 11.266 -6.434 1.00 53.12 C ATOM 239 CG PHE A 26 6.327 10.808 -5.807 1.00 2.44 C ATOM 240 CD1 PHE A 26 7.532 11.398 -6.154 1.00 12.30 C ATOM 241 CD2 PHE A 26 6.331 9.788 -4.870 1.00 20.44 C ATOM 242 CE1 PHE A 26 8.717 10.980 -5.578 1.00 75.31 C ATOM 243 CE2 PHE A 26 7.512 9.365 -4.290 1.00 45.11 C ATOM 244 CZ PHE A 26 8.707 9.961 -4.646 1.00 32.04 C ATOM 0 H PHE A 26 6.583 11.397 -8.468 1.00 3.01 H new ATOM 0 HA PHE A 26 4.438 9.587 -7.631 1.00 52.22 H new ATOM 0 HB2 PHE A 26 5.073 12.348 -6.558 1.00 53.12 H new ATOM 0 HB3 PHE A 26 4.217 11.047 -5.756 1.00 53.12 H new ATOM 0 HD1 PHE A 26 7.545 12.194 -6.884 1.00 12.30 H new ATOM 0 HD2 PHE A 26 5.400 9.318 -4.589 1.00 20.44 H new ATOM 0 HE1 PHE A 26 9.649 11.449 -5.856 1.00 75.31 H new ATOM 0 HE2 PHE A 26 7.501 8.570 -3.559 1.00 45.11 H new ATOM 0 HZ PHE A 26 9.631 9.630 -4.196 1.00 32.04 H new ATOM 254 N LEU A 27 4.005 12.437 -9.203 1.00 73.33 N ATOM 255 CA LEU A 27 3.032 13.244 -9.932 1.00 20.14 C ATOM 256 C LEU A 27 3.204 13.076 -11.438 1.00 32.01 C ATOM 257 O LEU A 27 3.847 13.884 -12.108 1.00 52.21 O ATOM 258 CB LEU A 27 3.177 14.719 -9.552 1.00 31.54 C ATOM 259 CG LEU A 27 4.606 15.260 -9.495 1.00 71.21 C ATOM 260 CD1 LEU A 27 4.631 16.739 -9.847 1.00 54.12 C ATOM 261 CD2 LEU A 27 5.210 15.027 -8.118 1.00 2.30 C ATOM 0 H LEU A 27 4.968 12.765 -9.280 1.00 73.33 H new ATOM 0 HA LEU A 27 2.034 12.901 -9.659 1.00 20.14 H new ATOM 0 HB2 LEU A 27 2.612 15.315 -10.269 1.00 31.54 H new ATOM 0 HB3 LEU A 27 2.714 14.870 -8.577 1.00 31.54 H new ATOM 0 HG LEU A 27 5.207 14.723 -10.229 1.00 71.21 H new ATOM 0 HD11 LEU A 27 5.656 17.107 -9.801 1.00 54.12 H new ATOM 0 HD12 LEU A 27 4.240 16.880 -10.855 1.00 54.12 H new ATOM 0 HD13 LEU A 27 4.015 17.292 -9.138 1.00 54.12 H new ATOM 0 HD21 LEU A 27 6.227 15.418 -8.096 1.00 2.30 H new ATOM 0 HD22 LEU A 27 4.608 15.537 -7.366 1.00 2.30 H new ATOM 0 HD23 LEU A 27 5.228 13.958 -7.905 1.00 2.30 H new ATOM 273 N PRO A 28 2.614 12.003 -11.985 1.00 22.40 N ATOM 274 CA PRO A 28 2.685 11.705 -13.419 1.00 25.14 C ATOM 275 C PRO A 28 1.884 12.695 -14.257 1.00 34.42 C ATOM 276 O PRO A 28 0.713 12.956 -13.977 1.00 24.43 O ATOM 277 CB PRO A 28 2.079 10.303 -13.520 1.00 53.24 C ATOM 278 CG PRO A 28 1.181 10.192 -12.337 1.00 11.22 C ATOM 279 CD PRO A 28 1.832 10.997 -11.246 1.00 51.32 C ATOM 0 HA PRO A 28 3.704 11.772 -13.800 1.00 25.14 H new ATOM 0 HB2 PRO A 28 1.525 10.177 -14.450 1.00 53.24 H new ATOM 0 HB3 PRO A 28 2.853 9.535 -13.503 1.00 53.24 H new ATOM 0 HG2 PRO A 28 0.186 10.576 -12.565 1.00 11.22 H new ATOM 0 HG3 PRO A 28 1.060 9.152 -12.035 1.00 11.22 H new ATOM 0 HD2 PRO A 28 1.093 11.462 -10.594 1.00 51.32 H new ATOM 0 HD3 PRO A 28 2.469 10.377 -10.615 1.00 51.32 H new ATOM 287 N PHE A 29 2.520 13.243 -15.287 1.00 21.34 N ATOM 288 CA PHE A 29 1.866 14.205 -16.166 1.00 34.43 C ATOM 289 C PHE A 29 0.948 13.497 -17.158 1.00 54.34 C ATOM 290 O PHE A 29 1.411 12.872 -18.113 1.00 32.02 O ATOM 291 CB PHE A 29 2.909 15.032 -16.919 1.00 65.41 C ATOM 292 CG PHE A 29 2.976 16.464 -16.472 1.00 60.11 C ATOM 293 CD1 PHE A 29 2.151 17.420 -17.042 1.00 12.23 C ATOM 294 CD2 PHE A 29 3.863 16.854 -15.482 1.00 43.00 C ATOM 295 CE1 PHE A 29 2.211 18.739 -16.633 1.00 13.04 C ATOM 296 CE2 PHE A 29 3.927 18.171 -15.069 1.00 4.44 C ATOM 297 CZ PHE A 29 3.099 19.115 -15.644 1.00 61.11 C ATOM 0 H PHE A 29 3.488 13.037 -15.534 1.00 21.34 H new ATOM 0 HA PHE A 29 1.262 14.871 -15.550 1.00 34.43 H new ATOM 0 HB2 PHE A 29 3.889 14.573 -16.788 1.00 65.41 H new ATOM 0 HB3 PHE A 29 2.683 15.003 -17.985 1.00 65.41 H new ATOM 0 HD1 PHE A 29 1.453 17.132 -17.814 1.00 12.23 H new ATOM 0 HD2 PHE A 29 4.512 16.120 -15.028 1.00 43.00 H new ATOM 0 HE1 PHE A 29 1.564 19.475 -17.086 1.00 13.04 H new ATOM 0 HE2 PHE A 29 4.624 18.462 -14.297 1.00 4.44 H new ATOM 0 HZ PHE A 29 3.146 20.145 -15.321 1.00 61.11 H new ATOM 307 N HIS A 30 -0.357 13.600 -16.926 1.00 11.32 N ATOM 308 CA HIS A 30 -1.341 12.971 -17.799 1.00 34.20 C ATOM 309 C HIS A 30 -1.618 13.841 -19.021 1.00 74.34 C ATOM 310 O HIS A 30 -2.098 14.968 -18.898 1.00 43.32 O ATOM 311 CB HIS A 30 -2.641 12.714 -17.036 1.00 12.31 C ATOM 312 CG HIS A 30 -3.752 12.202 -17.900 1.00 70.11 C ATOM 313 ND1 HIS A 30 -4.012 10.859 -18.074 1.00 62.03 N ATOM 314 CD2 HIS A 30 -4.674 12.861 -18.640 1.00 51.11 C ATOM 315 CE1 HIS A 30 -5.044 10.714 -18.885 1.00 55.13 C ATOM 316 NE2 HIS A 30 -5.465 11.914 -19.243 1.00 12.14 N ATOM 0 H HIS A 30 -0.757 14.113 -16.141 1.00 11.32 H new ATOM 0 HA HIS A 30 -0.933 12.019 -18.138 1.00 34.20 H new ATOM 0 HB2 HIS A 30 -2.449 11.994 -16.240 1.00 12.31 H new ATOM 0 HB3 HIS A 30 -2.961 13.640 -16.558 1.00 12.31 H new ATOM 0 HD2 HIS A 30 -4.770 13.932 -18.738 1.00 51.11 H new ATOM 0 HE1 HIS A 30 -5.471 9.774 -19.202 1.00 55.13 H new ATOM 0 HE2 HIS A 30 -6.250 12.106 -19.866 1.00 12.14 H new ATOM 324 N CYS A 31 -1.313 13.310 -20.201 1.00 11.03 N ATOM 325 CA CYS A 31 -1.528 14.037 -21.446 1.00 4.52 C ATOM 326 C CYS A 31 -2.956 13.847 -21.948 1.00 61.20 C ATOM 327 O CYS A 31 -3.441 12.721 -22.058 1.00 33.03 O ATOM 328 CB CYS A 31 -0.534 13.571 -22.511 1.00 70.53 C ATOM 329 SG CYS A 31 -0.031 14.874 -23.681 1.00 24.44 S ATOM 0 H CYS A 31 -0.916 12.378 -20.320 1.00 11.03 H new ATOM 0 HA CYS A 31 -1.370 15.098 -21.250 1.00 4.52 H new ATOM 0 HB2 CYS A 31 0.355 13.179 -22.016 1.00 70.53 H new ATOM 0 HB3 CYS A 31 -0.977 12.747 -23.070 1.00 70.53 H new ATOM 0 HG CYS A 31 -1.089 15.444 -24.176 1.00 24.44 H new ATOM 334 N SER A 32 -3.623 14.955 -22.252 1.00 14.42 N ATOM 335 CA SER A 32 -4.997 14.911 -22.739 1.00 50.31 C ATOM 336 C SER A 32 -5.032 14.873 -24.264 1.00 4.31 C ATOM 337 O SER A 32 -6.043 15.205 -24.882 1.00 14.30 O ATOM 338 CB SER A 32 -5.780 16.123 -22.230 1.00 33.10 C ATOM 339 OG SER A 32 -6.867 15.721 -21.413 1.00 44.44 O ATOM 0 H SER A 32 -3.235 15.895 -22.170 1.00 14.42 H new ATOM 0 HA SER A 32 -5.462 14.001 -22.359 1.00 50.31 H new ATOM 0 HB2 SER A 32 -5.117 16.776 -21.663 1.00 33.10 H new ATOM 0 HB3 SER A 32 -6.151 16.702 -23.076 1.00 33.10 H new ATOM 0 HG SER A 32 -7.351 16.513 -21.099 1.00 44.44 H new ATOM 345 N PHE A 33 -3.918 14.466 -24.865 1.00 13.23 N ATOM 346 CA PHE A 33 -3.819 14.385 -26.317 1.00 53.23 C ATOM 347 C PHE A 33 -3.554 12.951 -26.765 1.00 63.12 C ATOM 348 O PHE A 33 -4.202 12.444 -27.681 1.00 51.12 O ATOM 349 CB PHE A 33 -2.707 15.304 -26.826 1.00 1.51 C ATOM 350 CG PHE A 33 -2.666 16.636 -26.133 1.00 13.40 C ATOM 351 CD1 PHE A 33 -3.833 17.347 -25.900 1.00 30.55 C ATOM 352 CD2 PHE A 33 -1.462 17.178 -25.715 1.00 3.24 C ATOM 353 CE1 PHE A 33 -3.798 18.573 -25.263 1.00 33.32 C ATOM 354 CE2 PHE A 33 -1.421 18.404 -25.077 1.00 22.10 C ATOM 355 CZ PHE A 33 -2.591 19.101 -24.850 1.00 1.51 C ATOM 0 H PHE A 33 -3.072 14.187 -24.368 1.00 13.23 H new ATOM 0 HA PHE A 33 -4.770 14.709 -26.739 1.00 53.23 H new ATOM 0 HB2 PHE A 33 -1.746 14.806 -26.695 1.00 1.51 H new ATOM 0 HB3 PHE A 33 -2.840 15.464 -27.896 1.00 1.51 H new ATOM 0 HD1 PHE A 33 -4.780 16.938 -26.220 1.00 30.55 H new ATOM 0 HD2 PHE A 33 -0.544 16.636 -25.889 1.00 3.24 H new ATOM 0 HE1 PHE A 33 -4.714 19.118 -25.088 1.00 33.32 H new ATOM 0 HE2 PHE A 33 -0.475 18.816 -24.757 1.00 22.10 H new ATOM 0 HZ PHE A 33 -2.562 20.058 -24.350 1.00 1.51 H new ATOM 365 N CYS A 34 -2.595 12.302 -26.113 1.00 31.30 N ATOM 366 CA CYS A 34 -2.241 10.926 -26.443 1.00 12.41 C ATOM 367 C CYS A 34 -2.723 9.966 -25.359 1.00 71.15 C ATOM 368 O CYS A 34 -2.759 8.753 -25.562 1.00 53.14 O ATOM 369 CB CYS A 34 -0.727 10.796 -26.619 1.00 71.42 C ATOM 370 SG CYS A 34 0.234 11.210 -25.128 1.00 33.10 S ATOM 0 H CYS A 34 -2.049 12.707 -25.353 1.00 31.30 H new ATOM 0 HA CYS A 34 -2.733 10.664 -27.380 1.00 12.41 H new ATOM 0 HB2 CYS A 34 -0.493 9.774 -26.917 1.00 71.42 H new ATOM 0 HB3 CYS A 34 -0.410 11.446 -27.435 1.00 71.42 H new ATOM 0 HG CYS A 34 1.234 11.973 -25.455 1.00 33.10 H new ATOM 375 N ASN A 35 -3.092 10.518 -24.208 1.00 55.34 N ATOM 376 CA ASN A 35 -3.572 9.711 -23.092 1.00 50.14 C ATOM 377 C ASN A 35 -2.452 8.841 -22.529 1.00 51.35 C ATOM 378 O ASN A 35 -2.556 7.615 -22.510 1.00 11.43 O ATOM 379 CB ASN A 35 -4.742 8.831 -23.538 1.00 4.11 C ATOM 380 CG ASN A 35 -5.732 8.576 -22.418 1.00 71.54 C ATOM 381 OD1 ASN A 35 -5.386 7.998 -21.388 1.00 4.12 O ATOM 382 ND2 ASN A 35 -6.973 9.006 -22.617 1.00 23.33 N ATOM 0 H ASN A 35 -3.068 11.521 -24.023 1.00 55.34 H new ATOM 0 HA ASN A 35 -3.913 10.386 -22.307 1.00 50.14 H new ATOM 0 HB2 ASN A 35 -5.256 9.309 -24.372 1.00 4.11 H new ATOM 0 HB3 ASN A 35 -4.358 7.879 -23.904 1.00 4.11 H new ATOM 0 HD21 ASN A 35 -7.684 8.862 -21.900 1.00 23.33 H new ATOM 0 HD22 ASN A 35 -7.215 9.481 -23.487 1.00 23.33 H new ATOM 389 N GLU A 36 -1.383 9.485 -22.073 1.00 3.34 N ATOM 390 CA GLU A 36 -0.244 8.770 -21.509 1.00 63.25 C ATOM 391 C GLU A 36 0.427 9.592 -20.413 1.00 45.11 C ATOM 392 O GLU A 36 0.434 10.822 -20.461 1.00 14.32 O ATOM 393 CB GLU A 36 0.771 8.437 -22.606 1.00 15.12 C ATOM 394 CG GLU A 36 0.308 7.341 -23.550 1.00 70.55 C ATOM 395 CD GLU A 36 1.414 6.362 -23.895 1.00 43.42 C ATOM 396 OE1 GLU A 36 1.509 5.314 -23.223 1.00 3.22 O ATOM 397 OE2 GLU A 36 2.185 6.645 -24.836 1.00 73.14 O ATOM 0 H GLU A 36 -1.281 10.500 -22.083 1.00 3.34 H new ATOM 0 HA GLU A 36 -0.612 7.843 -21.069 1.00 63.25 H new ATOM 0 HB2 GLU A 36 0.979 9.338 -23.183 1.00 15.12 H new ATOM 0 HB3 GLU A 36 1.709 8.133 -22.141 1.00 15.12 H new ATOM 0 HG2 GLU A 36 -0.521 6.800 -23.094 1.00 70.55 H new ATOM 0 HG3 GLU A 36 -0.071 7.793 -24.467 1.00 70.55 H new ATOM 404 N ASP A 37 0.991 8.904 -19.427 1.00 32.44 N ATOM 405 CA ASP A 37 1.665 9.569 -18.318 1.00 23.11 C ATOM 406 C ASP A 37 3.173 9.608 -18.544 1.00 25.31 C ATOM 407 O ASP A 37 3.753 8.672 -19.095 1.00 64.21 O ATOM 408 CB ASP A 37 1.353 8.856 -17.001 1.00 54.32 C ATOM 409 CG ASP A 37 -0.013 9.224 -16.454 1.00 5.12 C ATOM 410 OD1 ASP A 37 -0.322 10.433 -16.394 1.00 74.35 O ATOM 411 OD2 ASP A 37 -0.771 8.303 -16.086 1.00 13.54 O ATOM 0 H ASP A 37 0.995 7.885 -19.373 1.00 32.44 H new ATOM 0 HA ASP A 37 1.297 10.593 -18.263 1.00 23.11 H new ATOM 0 HB2 ASP A 37 1.402 7.778 -17.154 1.00 54.32 H new ATOM 0 HB3 ASP A 37 2.116 9.108 -16.265 1.00 54.32 H new ATOM 416 N PHE A 38 3.803 10.697 -18.116 1.00 20.24 N ATOM 417 CA PHE A 38 5.244 10.859 -18.273 1.00 73.20 C ATOM 418 C PHE A 38 5.816 11.738 -17.165 1.00 64.12 C ATOM 419 O PHE A 38 5.175 12.689 -16.717 1.00 60.13 O ATOM 420 CB PHE A 38 5.563 11.468 -19.640 1.00 4.03 C ATOM 421 CG PHE A 38 4.979 10.699 -20.790 1.00 43.32 C ATOM 422 CD1 PHE A 38 5.608 9.562 -21.271 1.00 51.12 C ATOM 423 CD2 PHE A 38 3.802 11.114 -21.391 1.00 53.21 C ATOM 424 CE1 PHE A 38 5.073 8.852 -22.330 1.00 12.14 C ATOM 425 CE2 PHE A 38 3.262 10.408 -22.449 1.00 53.14 C ATOM 426 CZ PHE A 38 3.899 9.276 -22.920 1.00 54.40 C ATOM 0 H PHE A 38 3.338 11.481 -17.658 1.00 20.24 H new ATOM 0 HA PHE A 38 5.706 9.874 -18.205 1.00 73.20 H new ATOM 0 HB2 PHE A 38 5.188 12.491 -19.670 1.00 4.03 H new ATOM 0 HB3 PHE A 38 6.645 11.522 -19.761 1.00 4.03 H new ATOM 0 HD1 PHE A 38 6.527 9.226 -20.813 1.00 51.12 H new ATOM 0 HD2 PHE A 38 3.301 11.999 -21.029 1.00 53.21 H new ATOM 0 HE1 PHE A 38 5.573 7.967 -22.695 1.00 12.14 H new ATOM 0 HE2 PHE A 38 2.343 10.741 -22.907 1.00 53.14 H new ATOM 0 HZ PHE A 38 3.479 8.724 -23.748 1.00 54.40 H new ATOM 436 N CYS A 39 7.028 11.413 -16.727 1.00 31.32 N ATOM 437 CA CYS A 39 7.689 12.170 -15.671 1.00 14.41 C ATOM 438 C CYS A 39 7.663 13.665 -15.977 1.00 3.23 C ATOM 439 O CYS A 39 7.559 14.071 -17.134 1.00 62.12 O ATOM 440 CB CYS A 39 9.134 11.697 -15.503 1.00 12.42 C ATOM 441 SG CYS A 39 10.265 12.285 -16.805 1.00 13.15 S ATOM 0 H CYS A 39 7.573 10.630 -17.088 1.00 31.32 H new ATOM 0 HA CYS A 39 7.148 11.998 -14.741 1.00 14.41 H new ATOM 0 HB2 CYS A 39 9.505 12.034 -14.535 1.00 12.42 H new ATOM 0 HB3 CYS A 39 9.149 10.607 -15.489 1.00 12.42 H new ATOM 0 HG CYS A 39 10.997 11.295 -17.223 1.00 13.15 H new ATOM 446 N SER A 40 7.760 14.479 -14.930 1.00 54.34 N ATOM 447 CA SER A 40 7.744 15.929 -15.086 1.00 3.10 C ATOM 448 C SER A 40 8.765 16.374 -16.129 1.00 54.33 C ATOM 449 O SER A 40 8.479 17.227 -16.968 1.00 53.42 O ATOM 450 CB SER A 40 8.036 16.610 -13.747 1.00 64.14 C ATOM 451 OG SER A 40 6.917 17.353 -13.298 1.00 54.11 O ATOM 0 H SER A 40 7.850 14.159 -13.966 1.00 54.34 H new ATOM 0 HA SER A 40 6.751 16.223 -15.426 1.00 3.10 H new ATOM 0 HB2 SER A 40 8.299 15.858 -13.003 1.00 64.14 H new ATOM 0 HB3 SER A 40 8.897 17.270 -13.851 1.00 64.14 H new ATOM 0 HG SER A 40 7.129 17.777 -12.440 1.00 54.11 H new ATOM 457 N ASN A 41 9.956 15.789 -16.069 1.00 45.34 N ATOM 458 CA ASN A 41 11.021 16.125 -17.008 1.00 52.31 C ATOM 459 C ASN A 41 10.539 15.987 -18.449 1.00 61.31 C ATOM 460 O ASN A 41 11.010 16.691 -19.343 1.00 70.20 O ATOM 461 CB ASN A 41 12.237 15.226 -16.776 1.00 74.33 C ATOM 462 CG ASN A 41 13.547 15.970 -16.943 1.00 0.55 C ATOM 463 OD1 ASN A 41 14.010 16.193 -18.061 1.00 72.05 O ATOM 464 ND2 ASN A 41 14.152 16.359 -15.826 1.00 40.52 N ATOM 0 H ASN A 41 10.209 15.080 -15.381 1.00 45.34 H new ATOM 0 HA ASN A 41 11.308 17.163 -16.837 1.00 52.31 H new ATOM 0 HB2 ASN A 41 12.187 14.804 -15.772 1.00 74.33 H new ATOM 0 HB3 ASN A 41 12.206 14.390 -17.475 1.00 74.33 H new ATOM 0 HD21 ASN A 41 15.037 16.864 -15.875 1.00 40.52 H new ATOM 0 HD22 ASN A 41 13.732 16.152 -14.920 1.00 40.52 H new ATOM 471 N HIS A 42 9.597 15.075 -18.667 1.00 60.42 N ATOM 472 CA HIS A 42 9.050 14.844 -20.000 1.00 11.24 C ATOM 473 C HIS A 42 7.591 15.286 -20.072 1.00 23.03 C ATOM 474 O HIS A 42 6.842 14.845 -20.943 1.00 54.00 O ATOM 475 CB HIS A 42 9.166 13.366 -20.373 1.00 44.22 C ATOM 476 CG HIS A 42 10.548 12.959 -20.782 1.00 64.12 C ATOM 477 ND1 HIS A 42 11.250 11.948 -20.160 1.00 42.10 N ATOM 478 CD2 HIS A 42 11.358 13.431 -21.759 1.00 2.45 C ATOM 479 CE1 HIS A 42 12.433 11.818 -20.735 1.00 35.42 C ATOM 480 NE2 HIS A 42 12.523 12.706 -21.708 1.00 71.22 N ATOM 0 H HIS A 42 9.196 14.484 -17.938 1.00 60.42 H new ATOM 0 HA HIS A 42 9.627 15.436 -20.710 1.00 11.24 H new ATOM 0 HB2 HIS A 42 8.854 12.759 -19.523 1.00 44.22 H new ATOM 0 HB3 HIS A 42 8.476 13.150 -21.189 1.00 44.22 H new ATOM 0 HD2 HIS A 42 11.130 14.229 -22.450 1.00 2.45 H new ATOM 0 HE1 HIS A 42 13.196 11.106 -20.456 1.00 35.42 H new ATOM 0 HE2 HIS A 42 13.327 12.833 -22.322 1.00 71.22 H new ATOM 488 N ARG A 43 7.196 16.158 -19.150 1.00 50.12 N ATOM 489 CA ARG A 43 5.827 16.658 -19.108 1.00 71.54 C ATOM 490 C ARG A 43 5.433 17.277 -20.446 1.00 41.11 C ATOM 491 O ARG A 43 4.281 17.183 -20.871 1.00 71.52 O ATOM 492 CB ARG A 43 5.672 17.690 -17.991 1.00 1.44 C ATOM 493 CG ARG A 43 6.398 18.998 -18.264 1.00 72.53 C ATOM 494 CD ARG A 43 6.207 19.989 -17.128 1.00 13.53 C ATOM 495 NE ARG A 43 7.023 21.188 -17.304 1.00 33.21 N ATOM 496 CZ ARG A 43 7.279 22.053 -16.329 1.00 35.33 C ATOM 497 NH1 ARG A 43 6.785 21.853 -15.115 1.00 31.25 N ATOM 498 NH2 ARG A 43 8.030 23.120 -16.567 1.00 60.01 N ATOM 0 H ARG A 43 7.804 16.533 -18.422 1.00 50.12 H new ATOM 0 HA ARG A 43 5.165 15.815 -18.908 1.00 71.54 H new ATOM 0 HB2 ARG A 43 4.612 17.897 -17.844 1.00 1.44 H new ATOM 0 HB3 ARG A 43 6.046 17.264 -17.060 1.00 1.44 H new ATOM 0 HG2 ARG A 43 7.461 18.803 -18.403 1.00 72.53 H new ATOM 0 HG3 ARG A 43 6.030 19.433 -19.193 1.00 72.53 H new ATOM 0 HD2 ARG A 43 5.156 20.272 -17.066 1.00 13.53 H new ATOM 0 HD3 ARG A 43 6.464 19.511 -16.183 1.00 13.53 H new ATOM 0 HE ARG A 43 7.418 21.371 -18.226 1.00 33.21 H new ATOM 0 HH11 ARG A 43 6.207 21.034 -14.928 1.00 31.25 H new ATOM 0 HH12 ARG A 43 6.983 22.519 -14.368 1.00 31.25 H new ATOM 0 HH21 ARG A 43 8.412 23.277 -17.500 1.00 60.01 H new ATOM 0 HH22 ARG A 43 8.226 23.783 -15.817 1.00 60.01 H new ATOM 512 N LEU A 44 6.397 17.911 -21.105 1.00 13.32 N ATOM 513 CA LEU A 44 6.151 18.547 -22.395 1.00 2.35 C ATOM 514 C LEU A 44 5.577 17.548 -23.394 1.00 2.21 C ATOM 515 O LEU A 44 5.573 16.341 -23.149 1.00 52.54 O ATOM 516 CB LEU A 44 7.446 19.149 -22.944 1.00 22.53 C ATOM 517 CG LEU A 44 8.255 20.005 -21.969 1.00 31.14 C ATOM 518 CD1 LEU A 44 9.522 20.519 -22.634 1.00 51.32 C ATOM 519 CD2 LEU A 44 7.414 21.163 -21.452 1.00 12.01 C ATOM 0 H LEU A 44 7.356 17.998 -20.768 1.00 13.32 H new ATOM 0 HA LEU A 44 5.422 19.343 -22.247 1.00 2.35 H new ATOM 0 HB2 LEU A 44 8.081 18.335 -23.295 1.00 22.53 H new ATOM 0 HB3 LEU A 44 7.200 19.759 -23.813 1.00 22.53 H new ATOM 0 HG LEU A 44 8.542 19.383 -21.121 1.00 31.14 H new ATOM 0 HD11 LEU A 44 10.085 21.126 -21.925 1.00 51.32 H new ATOM 0 HD12 LEU A 44 10.133 19.675 -22.954 1.00 51.32 H new ATOM 0 HD13 LEU A 44 9.258 21.125 -23.501 1.00 51.32 H new ATOM 0 HD21 LEU A 44 8.006 21.762 -20.759 1.00 12.01 H new ATOM 0 HD22 LEU A 44 7.097 21.785 -22.289 1.00 12.01 H new ATOM 0 HD23 LEU A 44 6.536 20.773 -20.936 1.00 12.01 H new ATOM 531 N LYS A 45 5.095 18.058 -24.522 1.00 40.31 N ATOM 532 CA LYS A 45 4.521 17.212 -25.561 1.00 65.35 C ATOM 533 C LYS A 45 5.615 16.479 -26.331 1.00 64.15 C ATOM 534 O LYS A 45 5.676 15.250 -26.321 1.00 65.04 O ATOM 535 CB LYS A 45 3.680 18.051 -26.525 1.00 52.41 C ATOM 536 CG LYS A 45 2.189 17.779 -26.426 1.00 71.34 C ATOM 537 CD LYS A 45 1.384 18.775 -27.245 1.00 65.51 C ATOM 538 CE LYS A 45 0.955 18.182 -28.578 1.00 61.05 C ATOM 539 NZ LYS A 45 -0.485 17.802 -28.579 1.00 2.13 N ATOM 0 H LYS A 45 5.091 19.054 -24.740 1.00 40.31 H new ATOM 0 HA LYS A 45 3.881 16.473 -25.080 1.00 65.35 H new ATOM 0 HB2 LYS A 45 3.862 19.107 -26.328 1.00 52.41 H new ATOM 0 HB3 LYS A 45 4.009 17.856 -27.546 1.00 52.41 H new ATOM 0 HG2 LYS A 45 1.979 16.767 -26.773 1.00 71.34 H new ATOM 0 HG3 LYS A 45 1.878 17.829 -25.383 1.00 71.34 H new ATOM 0 HD2 LYS A 45 0.503 19.083 -26.682 1.00 65.51 H new ATOM 0 HD3 LYS A 45 1.980 19.671 -27.419 1.00 65.51 H new ATOM 0 HE2 LYS A 45 1.140 18.904 -29.373 1.00 61.05 H new ATOM 0 HE3 LYS A 45 1.562 17.304 -28.797 1.00 61.05 H new ATOM 0 HZ1 LYS A 45 -0.631 16.996 -29.220 1.00 2.13 H new ATOM 0 HZ2 LYS A 45 -0.774 17.536 -27.616 1.00 2.13 H new ATOM 0 HZ3 LYS A 45 -1.057 18.609 -28.902 1.00 2.13 H new ATOM 553 N GLU A 46 6.478 17.242 -26.996 1.00 74.23 N ATOM 554 CA GLU A 46 7.569 16.663 -27.771 1.00 4.24 C ATOM 555 C GLU A 46 8.417 15.734 -26.906 1.00 10.51 C ATOM 556 O GLU A 46 9.005 14.773 -27.401 1.00 33.51 O ATOM 557 CB GLU A 46 8.446 17.769 -28.362 1.00 63.33 C ATOM 558 CG GLU A 46 9.256 18.525 -27.323 1.00 2.13 C ATOM 559 CD GLU A 46 9.953 19.743 -27.899 1.00 31.54 C ATOM 560 OE1 GLU A 46 9.718 20.857 -27.386 1.00 43.24 O ATOM 561 OE2 GLU A 46 10.732 19.581 -28.861 1.00 10.21 O ATOM 0 H GLU A 46 6.442 18.261 -27.013 1.00 74.23 H new ATOM 0 HA GLU A 46 7.135 16.080 -28.583 1.00 4.24 H new ATOM 0 HB2 GLU A 46 9.126 17.330 -29.092 1.00 63.33 H new ATOM 0 HB3 GLU A 46 7.813 18.474 -28.900 1.00 63.33 H new ATOM 0 HG2 GLU A 46 8.598 18.837 -26.512 1.00 2.13 H new ATOM 0 HG3 GLU A 46 10.000 17.856 -26.891 1.00 2.13 H new ATOM 568 N ASP A 47 8.475 16.030 -25.612 1.00 44.22 N ATOM 569 CA ASP A 47 9.250 15.222 -24.677 1.00 43.44 C ATOM 570 C ASP A 47 8.919 13.742 -24.835 1.00 65.41 C ATOM 571 O ASP A 47 9.811 12.912 -25.018 1.00 73.41 O ATOM 572 CB ASP A 47 8.980 15.668 -23.239 1.00 72.25 C ATOM 573 CG ASP A 47 9.932 16.755 -22.781 1.00 63.42 C ATOM 574 OD1 ASP A 47 11.003 16.908 -23.406 1.00 54.44 O ATOM 575 OD2 ASP A 47 9.607 17.452 -21.798 1.00 21.02 O ATOM 0 H ASP A 47 7.995 16.823 -25.187 1.00 44.22 H new ATOM 0 HA ASP A 47 10.307 15.365 -24.900 1.00 43.44 H new ATOM 0 HB2 ASP A 47 7.955 16.030 -23.161 1.00 72.25 H new ATOM 0 HB3 ASP A 47 9.066 14.809 -22.573 1.00 72.25 H new ATOM 580 N HIS A 48 7.633 13.417 -24.762 1.00 35.21 N ATOM 581 CA HIS A 48 7.184 12.035 -24.896 1.00 52.40 C ATOM 582 C HIS A 48 6.753 11.741 -26.330 1.00 22.12 C ATOM 583 O HIS A 48 6.011 10.792 -26.583 1.00 72.43 O ATOM 584 CB HIS A 48 6.027 11.757 -23.936 1.00 54.43 C ATOM 585 CG HIS A 48 4.807 12.581 -24.214 1.00 71.13 C ATOM 586 ND1 HIS A 48 4.458 13.686 -23.467 1.00 23.25 N ATOM 587 CD2 HIS A 48 3.853 12.456 -25.166 1.00 54.41 C ATOM 588 CE1 HIS A 48 3.342 14.204 -23.945 1.00 55.22 C ATOM 589 NE2 HIS A 48 2.953 13.477 -24.977 1.00 64.02 N ATOM 0 H HIS A 48 6.883 14.091 -24.611 1.00 35.21 H new ATOM 0 HA HIS A 48 8.019 11.381 -24.645 1.00 52.40 H new ATOM 0 HB2 HIS A 48 5.763 10.701 -23.994 1.00 54.43 H new ATOM 0 HB3 HIS A 48 6.359 11.947 -22.915 1.00 54.43 H new ATOM 0 HD2 HIS A 48 3.808 11.696 -25.932 1.00 54.41 H new ATOM 0 HE1 HIS A 48 2.833 15.075 -23.558 1.00 55.22 H new ATOM 0 HE2 HIS A 48 2.120 13.646 -25.541 1.00 64.02 H new ATOM 597 N HIS A 49 7.223 12.561 -27.264 1.00 43.22 N ATOM 598 CA HIS A 49 6.887 12.388 -28.673 1.00 14.42 C ATOM 599 C HIS A 49 5.382 12.214 -28.854 1.00 72.32 C ATOM 600 O HIS A 49 4.925 11.213 -29.408 1.00 54.41 O ATOM 601 CB HIS A 49 7.625 11.181 -29.251 1.00 43.23 C ATOM 602 CG HIS A 49 9.028 11.486 -29.679 1.00 20.12 C ATOM 603 ND1 HIS A 49 9.551 11.081 -30.889 1.00 14.10 N ATOM 604 CD2 HIS A 49 10.018 12.162 -29.050 1.00 61.23 C ATOM 605 CE1 HIS A 49 10.802 11.493 -30.986 1.00 0.44 C ATOM 606 NE2 HIS A 49 11.110 12.152 -29.883 1.00 10.10 N ATOM 0 H HIS A 49 7.838 13.352 -27.071 1.00 43.22 H new ATOM 0 HA HIS A 49 7.199 13.285 -29.209 1.00 14.42 H new ATOM 0 HB2 HIS A 49 7.646 10.387 -28.505 1.00 43.23 H new ATOM 0 HB3 HIS A 49 7.067 10.800 -30.107 1.00 43.23 H new ATOM 0 HD2 HIS A 49 9.960 12.623 -28.075 1.00 61.23 H new ATOM 0 HE1 HIS A 49 11.461 11.321 -31.824 1.00 0.44 H new ATOM 0 HE2 HIS A 49 12.012 12.583 -29.683 1.00 10.10 H new ATOM 614 N CYS A 50 4.616 13.193 -28.383 1.00 64.53 N ATOM 615 CA CYS A 50 3.163 13.147 -28.492 1.00 2.22 C ATOM 616 C CYS A 50 2.734 12.867 -29.929 1.00 54.31 C ATOM 617 O CYS A 50 3.204 13.514 -30.865 1.00 75.04 O ATOM 618 CB CYS A 50 2.554 14.467 -28.013 1.00 72.45 C ATOM 619 SG CYS A 50 0.788 14.356 -27.579 1.00 61.25 S ATOM 0 H CYS A 50 4.978 14.028 -27.922 1.00 64.53 H new ATOM 0 HA CYS A 50 2.801 12.336 -27.860 1.00 2.22 H new ATOM 0 HB2 CYS A 50 3.110 14.817 -27.143 1.00 72.45 H new ATOM 0 HB3 CYS A 50 2.679 15.217 -28.794 1.00 72.45 H new ATOM 0 HG CYS A 50 0.105 15.169 -28.329 1.00 61.25 H new