USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 290 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 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 22 SER OG : rot 135:sc= 0.805 USER MOD Set 1.3: A 35 CYS SG : rot 160:sc= 0.129 USER MOD Set 2.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 31 GLN : amide:sc= -0.683 K(o=-1.6,f=-7.5!) USER MOD Set 2.3: A 47 LYS NZ :NH3+ -114:sc= -0.942 (180deg=-3.09!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 75:sc= -0.343 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot -125:sc= 0.312 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -35:sc= 0.69 USER MOD Single : A 46 THR OG1 : rot -13:sc= -0.634 USER MOD Single : A 48 CYS SG : rot 180:sc= 0.0806 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.333 X(o=-0.33,f=-0.27) USER MOD Single : A 52 TYR OH : rot -40:sc= -0.621 USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 15 5.166 -15.023 -32.739 1.00 1.33 N ATOM 32 CA LYS A 15 6.376 -15.795 -32.998 1.00 64.40 C ATOM 33 C LYS A 15 7.617 -15.030 -32.551 1.00 61.14 C ATOM 34 O LYS A 15 7.869 -13.915 -33.009 1.00 41.43 O ATOM 35 CB LYS A 15 6.480 -16.132 -34.488 1.00 20.11 C ATOM 36 CG LYS A 15 5.230 -16.781 -35.054 1.00 42.40 C ATOM 37 CD LYS A 15 5.134 -18.245 -34.660 1.00 32.14 C ATOM 38 CE LYS A 15 4.288 -18.432 -33.409 1.00 34.20 C ATOM 39 NZ LYS A 15 4.865 -19.459 -32.499 1.00 24.40 N ATOM 0 HA LYS A 15 6.316 -16.720 -32.425 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.689 -15.218 -35.045 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.328 -16.800 -34.642 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.349 -16.249 -34.696 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.235 -16.695 -36.141 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.702 -18.816 -35.481 1.00 32.14 H new ATOM 0 HD3 LYS A 15 6.134 -18.643 -34.487 1.00 32.14 H new ATOM 0 HE2 LYS A 15 4.207 -17.482 -32.880 1.00 34.20 H new ATOM 0 HE3 LYS A 15 3.278 -18.726 -33.694 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 4.260 -19.557 -31.659 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.919 -20.371 -32.995 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 5.819 -19.167 -32.206 1.00 24.40 H new ATOM 53 N ALA A 16 8.389 -15.636 -31.656 1.00 11.23 N ATOM 54 CA ALA A 16 9.606 -15.012 -31.150 1.00 35.12 C ATOM 55 C ALA A 16 10.647 -14.864 -32.254 1.00 51.43 C ATOM 56 O ALA A 16 11.189 -15.855 -32.746 1.00 20.24 O ATOM 57 CB ALA A 16 10.172 -15.822 -29.992 1.00 5.14 C ATOM 0 H ALA A 16 8.194 -16.558 -31.266 1.00 11.23 H new ATOM 0 HA ALA A 16 9.352 -14.015 -30.791 1.00 35.12 H new ATOM 0 HB1 ALA A 16 11.080 -15.345 -29.624 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.437 -15.871 -29.189 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.405 -16.831 -30.333 1.00 5.14 H new ATOM 63 N CYS A 17 10.922 -13.623 -32.639 1.00 62.20 N ATOM 64 CA CYS A 17 11.897 -13.346 -33.687 1.00 74.52 C ATOM 65 C CYS A 17 13.207 -14.079 -33.418 1.00 62.20 C ATOM 66 O CYS A 17 13.532 -14.390 -32.271 1.00 40.35 O ATOM 67 CB CYS A 17 12.153 -11.841 -33.790 1.00 41.25 C ATOM 68 SG CYS A 17 12.994 -11.338 -35.310 1.00 12.21 S ATOM 0 H CYS A 17 10.483 -12.793 -32.241 1.00 62.20 H new ATOM 0 HA CYS A 17 11.489 -13.703 -34.632 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.200 -11.316 -33.724 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.751 -11.526 -32.935 1.00 41.25 H new ATOM 0 HG CYS A 17 12.154 -11.372 -36.302 1.00 12.21 H new ATOM 74 N ILE A 18 13.955 -14.353 -34.482 1.00 63.34 N ATOM 75 CA ILE A 18 15.230 -15.050 -34.359 1.00 40.43 C ATOM 76 C ILE A 18 16.350 -14.087 -33.980 1.00 70.44 C ATOM 77 O ILE A 18 17.519 -14.466 -33.937 1.00 15.35 O ATOM 78 CB ILE A 18 15.607 -15.768 -35.668 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.752 -14.756 -36.807 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.562 -16.818 -36.016 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.123 -15.386 -38.131 1.00 72.43 C ATOM 0 H ILE A 18 13.701 -14.103 -35.438 1.00 63.34 H new ATOM 0 HA ILE A 18 15.109 -15.791 -33.569 1.00 40.43 H new ATOM 0 HB ILE A 18 16.565 -16.269 -35.527 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.813 -14.214 -36.922 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.512 -14.023 -36.537 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.842 -17.317 -36.944 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.503 -17.552 -35.213 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.591 -16.338 -36.141 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.209 -14.610 -38.892 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.077 -15.905 -38.033 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.351 -16.098 -38.424 1.00 72.43 H new ATOM 93 N ARG A 19 15.981 -12.839 -33.705 1.00 35.11 N ATOM 94 CA ARG A 19 16.955 -11.821 -33.329 1.00 51.21 C ATOM 95 C ARG A 19 16.900 -11.543 -31.830 1.00 31.31 C ATOM 96 O ARG A 19 17.896 -11.698 -31.123 1.00 23.30 O ATOM 97 CB ARG A 19 16.700 -10.529 -34.108 1.00 13.22 C ATOM 98 CG ARG A 19 16.696 -10.718 -35.616 1.00 53.33 C ATOM 99 CD ARG A 19 17.178 -9.468 -36.335 1.00 14.43 C ATOM 100 NE ARG A 19 18.622 -9.484 -36.554 1.00 15.31 N ATOM 101 CZ ARG A 19 19.215 -10.216 -37.491 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.491 -10.986 -38.291 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.534 -10.177 -37.628 1.00 0.44 N ATOM 0 H ARG A 19 15.016 -12.510 -33.736 1.00 35.11 H new ATOM 0 HA ARG A 19 17.948 -12.196 -33.575 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.741 -10.112 -33.800 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.465 -9.798 -33.844 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.335 -11.560 -35.880 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.688 -10.966 -35.950 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.667 -9.382 -37.294 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.910 -8.588 -35.751 1.00 14.43 H new ATOM 0 HE ARG A 19 19.207 -8.902 -35.955 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.477 -11.017 -38.188 1.00 25.50 H new ATOM 0 HH12 ARG A 19 18.948 -11.547 -39.010 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.093 -9.585 -37.014 1.00 0.44 H new ATOM 0 HH22 ARG A 19 20.989 -10.739 -38.347 1.00 0.44 H new ATOM 117 N CYS A 20 15.730 -11.133 -31.353 1.00 40.24 N ATOM 118 CA CYS A 20 15.544 -10.833 -29.937 1.00 64.12 C ATOM 119 C CYS A 20 14.259 -11.462 -29.412 1.00 61.01 C ATOM 120 O CYS A 20 13.723 -11.040 -28.388 1.00 15.34 O ATOM 121 CB CYS A 20 15.513 -9.320 -29.716 1.00 44.34 C ATOM 122 SG CYS A 20 14.450 -8.426 -30.873 1.00 71.43 S ATOM 0 H CYS A 20 14.896 -11.001 -31.925 1.00 40.24 H new ATOM 0 HA CYS A 20 16.385 -11.257 -29.387 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.175 -9.119 -28.699 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.528 -8.931 -29.797 1.00 44.34 H new ATOM 0 HG CYS A 20 14.488 -7.155 -30.604 1.00 71.43 H new ATOM 128 N ASN A 21 13.769 -12.474 -30.120 1.00 52.45 N ATOM 129 CA ASN A 21 12.545 -13.161 -29.726 1.00 43.11 C ATOM 130 C ASN A 21 11.423 -12.162 -29.455 1.00 25.21 C ATOM 131 O ASN A 21 10.879 -12.108 -28.351 1.00 11.14 O ATOM 132 CB ASN A 21 12.792 -14.017 -28.482 1.00 25.00 C ATOM 133 CG ASN A 21 13.810 -15.113 -28.729 1.00 63.52 C ATOM 134 OD1 ASN A 21 13.563 -16.045 -29.493 1.00 52.22 O ATOM 135 ND2 ASN A 21 14.964 -15.006 -28.079 1.00 70.13 N ATOM 0 H ASN A 21 14.201 -12.837 -30.970 1.00 52.45 H new ATOM 0 HA ASN A 21 12.241 -13.808 -30.549 1.00 43.11 H new ATOM 0 HB2 ASN A 21 13.138 -13.380 -27.668 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.852 -14.464 -28.159 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.687 -15.714 -28.204 1.00 70.13 H new ATOM 0 HD22 ASN A 21 15.126 -14.216 -27.455 1.00 70.13 H new ATOM 142 N SER A 22 11.083 -11.372 -30.468 1.00 72.44 N ATOM 143 CA SER A 22 10.030 -10.373 -30.338 1.00 71.51 C ATOM 144 C SER A 22 8.691 -10.929 -30.814 1.00 60.42 C ATOM 145 O SER A 22 8.626 -11.897 -31.572 1.00 13.13 O ATOM 146 CB SER A 22 10.387 -9.118 -31.139 1.00 40.32 C ATOM 147 OG SER A 22 11.011 -9.456 -32.364 1.00 55.02 O ATOM 0 H SER A 22 11.522 -11.405 -31.388 1.00 72.44 H new ATOM 0 HA SER A 22 9.941 -10.111 -29.284 1.00 71.51 H new ATOM 0 HB2 SER A 22 9.485 -8.539 -31.335 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.051 -8.484 -30.551 1.00 40.32 H new ATOM 0 HG SER A 22 10.623 -8.921 -33.087 1.00 55.02 H new ATOM 153 N PRO A 23 7.596 -10.304 -30.358 1.00 72.43 N ATOM 154 CA PRO A 23 6.238 -10.718 -30.723 1.00 15.11 C ATOM 155 C PRO A 23 5.916 -10.426 -32.185 1.00 53.44 C ATOM 156 O PRO A 23 5.614 -9.290 -32.548 1.00 32.33 O ATOM 157 CB PRO A 23 5.351 -9.877 -29.802 1.00 14.23 C ATOM 158 CG PRO A 23 6.170 -8.675 -29.481 1.00 55.40 C ATOM 159 CD PRO A 23 7.599 -9.143 -29.452 1.00 62.45 C ATOM 0 HA PRO A 23 6.095 -11.793 -30.610 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.419 -9.601 -30.294 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.084 -10.427 -28.899 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.030 -7.896 -30.230 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.879 -8.250 -28.520 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.283 -8.367 -29.795 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.911 -9.420 -28.445 1.00 62.45 H new ATOM 167 N ALA A 24 5.983 -11.459 -33.018 1.00 62.21 N ATOM 168 CA ALA A 24 5.695 -11.314 -34.439 1.00 41.21 C ATOM 169 C ALA A 24 4.281 -11.782 -34.765 1.00 65.22 C ATOM 170 O ALA A 24 3.831 -12.817 -34.273 1.00 50.24 O ATOM 171 CB ALA A 24 6.713 -12.087 -35.265 1.00 33.23 C ATOM 0 H ALA A 24 6.234 -12.406 -32.733 1.00 62.21 H new ATOM 0 HA ALA A 24 5.765 -10.256 -34.692 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.486 -11.970 -36.325 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.713 -11.702 -35.063 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.670 -13.143 -34.999 1.00 33.23 H new ATOM 177 N LYS A 25 3.586 -11.015 -35.597 1.00 1.21 N ATOM 178 CA LYS A 25 2.222 -11.352 -35.989 1.00 31.24 C ATOM 179 C LYS A 25 2.189 -12.658 -36.776 1.00 23.15 C ATOM 180 O LYS A 25 2.557 -12.695 -37.950 1.00 34.45 O ATOM 181 CB LYS A 25 1.618 -10.223 -36.827 1.00 11.43 C ATOM 182 CG LYS A 25 0.275 -10.575 -37.444 1.00 64.31 C ATOM 183 CD LYS A 25 -0.737 -10.980 -36.384 1.00 22.54 C ATOM 184 CE LYS A 25 -1.019 -9.839 -35.419 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.066 -10.201 -34.424 1.00 72.30 N ATOM 0 H LYS A 25 3.944 -10.156 -36.013 1.00 1.21 H new ATOM 0 HA LYS A 25 1.630 -11.480 -35.083 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.500 -9.339 -36.200 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.315 -9.959 -37.622 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.105 -9.720 -38.003 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.403 -11.390 -38.156 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.665 -11.289 -36.865 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.362 -11.841 -35.831 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.101 -9.569 -34.898 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -1.338 -8.960 -35.979 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.230 -9.397 -33.784 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.950 -10.435 -34.920 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.751 -11.024 -33.872 1.00 72.30 H new ATOM 199 N TYR A 26 1.744 -13.725 -36.122 1.00 14.54 N ATOM 200 CA TYR A 26 1.664 -15.034 -36.761 1.00 5.43 C ATOM 201 C TYR A 26 0.484 -15.098 -37.725 1.00 41.45 C ATOM 202 O TYR A 26 -0.624 -14.674 -37.396 1.00 13.24 O ATOM 203 CB TYR A 26 1.535 -16.133 -35.705 1.00 74.34 C ATOM 204 CG TYR A 26 1.277 -17.504 -36.286 1.00 73.25 C ATOM 205 CD1 TYR A 26 1.986 -17.956 -37.393 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.325 -18.349 -35.729 1.00 32.24 C ATOM 207 CE1 TYR A 26 1.753 -19.208 -37.928 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.086 -19.604 -36.256 1.00 1.42 C ATOM 209 CZ TYR A 26 0.803 -20.028 -37.357 1.00 31.42 C ATOM 210 OH TYR A 26 0.568 -21.276 -37.885 1.00 2.15 O ATOM 0 H TYR A 26 1.433 -13.710 -35.151 1.00 14.54 H new ATOM 0 HA TYR A 26 2.582 -15.190 -37.328 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.449 -16.165 -35.113 1.00 74.34 H new ATOM 0 HB3 TYR A 26 0.723 -15.877 -35.024 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.732 -17.317 -37.843 1.00 43.44 H new ATOM 0 HD2 TYR A 26 -0.238 -18.019 -34.869 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.312 -19.543 -38.789 1.00 11.23 H new ATOM 0 HE2 TYR A 26 -0.657 -20.249 -35.810 1.00 1.42 H new ATOM 0 HH TYR A 26 -0.131 -21.725 -37.365 1.00 2.15 H new ATOM 220 N ASP A 27 0.730 -15.632 -38.916 1.00 73.02 N ATOM 221 CA ASP A 27 -0.312 -15.754 -39.929 1.00 4.15 C ATOM 222 C ASP A 27 -0.399 -17.186 -40.449 1.00 35.32 C ATOM 223 O ASP A 27 0.320 -17.566 -41.373 1.00 41.34 O ATOM 224 CB ASP A 27 -0.041 -14.794 -41.088 1.00 31.34 C ATOM 225 CG ASP A 27 -0.985 -13.608 -41.089 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.311 -13.107 -39.993 1.00 24.34 O ATOM 227 OD2 ASP A 27 -1.397 -13.180 -42.188 1.00 1.34 O ATOM 0 H ASP A 27 1.642 -15.987 -39.204 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.265 -15.495 -39.468 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.987 -14.437 -41.027 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.136 -15.332 -42.031 1.00 31.34 H new ATOM 232 N CYS A 28 -1.283 -17.975 -39.847 1.00 72.43 N ATOM 233 CA CYS A 28 -1.462 -19.366 -40.247 1.00 42.21 C ATOM 234 C CYS A 28 -1.785 -19.466 -41.736 1.00 42.24 C ATOM 235 O CYS A 28 -1.565 -20.504 -42.360 1.00 13.44 O ATOM 236 CB CYS A 28 -2.580 -20.014 -39.428 1.00 63.42 C ATOM 237 SG CYS A 28 -4.214 -19.296 -39.710 1.00 43.22 S ATOM 0 H CYS A 28 -1.886 -17.675 -39.081 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.528 -19.896 -40.058 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.617 -21.078 -39.662 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -2.336 -19.929 -38.369 1.00 63.42 H new ATOM 0 HG CYS A 28 -5.091 -19.912 -38.975 1.00 43.22 H new ATOM 243 N TYR A 29 -2.307 -18.382 -42.297 1.00 21.53 N ATOM 244 CA TYR A 29 -2.663 -18.348 -43.710 1.00 33.20 C ATOM 245 C TYR A 29 -1.502 -18.830 -44.576 1.00 53.22 C ATOM 246 O TYR A 29 -1.666 -19.706 -45.425 1.00 74.22 O ATOM 247 CB TYR A 29 -3.068 -16.932 -44.123 1.00 74.22 C ATOM 248 CG TYR A 29 -4.433 -16.857 -44.768 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.586 -16.795 -43.995 1.00 41.51 C ATOM 250 CD2 TYR A 29 -4.570 -16.846 -46.150 1.00 34.34 C ATOM 251 CE1 TYR A 29 -6.836 -16.727 -44.581 1.00 70.24 C ATOM 252 CE2 TYR A 29 -5.815 -16.777 -46.745 1.00 1.15 C ATOM 253 CZ TYR A 29 -6.945 -16.718 -45.956 1.00 14.31 C ATOM 254 OH TYR A 29 -8.187 -16.649 -46.543 1.00 20.23 O ATOM 0 H TYR A 29 -2.493 -17.514 -41.794 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.509 -19.019 -43.861 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.055 -16.288 -43.243 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.325 -16.538 -44.817 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.504 -16.800 -42.918 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -3.687 -16.892 -46.771 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -7.722 -16.681 -43.966 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -5.903 -16.769 -47.821 1.00 1.15 H new ATOM 0 HH TYR A 29 -8.089 -16.651 -47.518 1.00 20.23 H new ATOM 264 N LEU A 30 -0.327 -18.249 -44.354 1.00 4.24 N ATOM 265 CA LEU A 30 0.863 -18.618 -45.112 1.00 14.30 C ATOM 266 C LEU A 30 1.976 -19.089 -44.182 1.00 30.32 C ATOM 267 O LEU A 30 3.136 -19.181 -44.585 1.00 44.31 O ATOM 268 CB LEU A 30 1.349 -17.431 -45.946 1.00 14.34 C ATOM 269 CG LEU A 30 0.327 -16.828 -46.911 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.989 -15.799 -47.815 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.335 -17.920 -47.739 1.00 31.10 C ATOM 0 H LEU A 30 -0.174 -17.521 -43.656 1.00 4.24 H new ATOM 0 HA LEU A 30 0.599 -19.439 -45.779 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.684 -16.647 -45.266 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.219 -17.748 -46.521 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.444 -16.326 -46.326 1.00 4.02 H new ATOM 0 HD11 LEU A 30 0.247 -15.381 -48.495 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.415 -15.001 -47.207 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.781 -16.277 -48.392 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.059 -17.472 -48.420 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.424 -18.451 -48.314 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.844 -18.620 -47.077 1.00 31.10 H new ATOM 283 N GLN A 31 1.616 -19.387 -42.939 1.00 30.13 N ATOM 284 CA GLN A 31 2.585 -19.850 -41.952 1.00 62.14 C ATOM 285 C GLN A 31 3.791 -18.919 -41.895 1.00 23.35 C ATOM 286 O GLN A 31 4.932 -19.355 -42.044 1.00 45.25 O ATOM 287 CB GLN A 31 3.039 -21.273 -42.282 1.00 64.41 C ATOM 288 CG GLN A 31 1.908 -22.288 -42.279 1.00 15.13 C ATOM 289 CD GLN A 31 1.528 -22.735 -40.880 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.388 -23.087 -40.073 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.233 -22.724 -40.587 1.00 32.40 N ATOM 0 H GLN A 31 0.660 -19.316 -42.590 1.00 30.13 H new ATOM 0 HA GLN A 31 2.101 -19.848 -40.975 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.516 -21.275 -43.262 1.00 64.41 H new ATOM 0 HB3 GLN A 31 3.795 -21.581 -41.559 1.00 64.41 H new ATOM 0 HG2 GLN A 31 1.035 -21.855 -42.768 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.204 -23.157 -42.866 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.446 -22.424 -41.287 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.083 -23.015 -39.662 1.00 32.40 H new ATOM 300 N ARG A 32 3.530 -17.633 -41.679 1.00 62.41 N ATOM 301 CA ARG A 32 4.595 -16.640 -41.605 1.00 24.12 C ATOM 302 C ARG A 32 4.389 -15.711 -40.412 1.00 22.40 C ATOM 303 O ARG A 32 3.282 -15.592 -39.889 1.00 34.44 O ATOM 304 CB ARG A 32 4.651 -15.824 -42.898 1.00 34.23 C ATOM 305 CG ARG A 32 3.521 -14.816 -43.031 1.00 2.22 C ATOM 306 CD ARG A 32 3.225 -14.501 -44.489 1.00 13.30 C ATOM 307 NE ARG A 32 4.193 -13.565 -45.054 1.00 43.31 N ATOM 308 CZ ARG A 32 4.003 -12.911 -46.195 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.887 -13.088 -46.886 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.932 -12.077 -46.644 1.00 70.13 N ATOM 0 H ARG A 32 2.591 -17.255 -41.552 1.00 62.41 H new ATOM 0 HA ARG A 32 5.541 -17.166 -41.475 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.604 -15.297 -42.944 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.622 -16.505 -43.749 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.624 -15.209 -42.553 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.787 -13.898 -42.506 1.00 2.22 H new ATOM 0 HD2 ARG A 32 3.233 -15.424 -45.068 1.00 13.30 H new ATOM 0 HD3 ARG A 32 2.223 -14.081 -44.573 1.00 13.30 H new ATOM 0 HE ARG A 32 5.062 -13.404 -44.545 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.171 -13.728 -46.543 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.744 -12.585 -47.761 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.792 -11.938 -46.113 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.786 -11.575 -47.520 1.00 70.13 H new ATOM 324 N ALA A 33 5.464 -15.055 -39.988 1.00 72.40 N ATOM 325 CA ALA A 33 5.402 -14.136 -38.858 1.00 21.14 C ATOM 326 C ALA A 33 6.053 -12.801 -39.199 1.00 52.21 C ATOM 327 O ALA A 33 7.067 -12.753 -39.898 1.00 45.10 O ATOM 328 CB ALA A 33 6.067 -14.754 -37.637 1.00 72.44 C ATOM 0 H ALA A 33 6.388 -15.143 -40.410 1.00 72.40 H new ATOM 0 HA ALA A 33 4.352 -13.950 -38.631 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.013 -14.056 -36.801 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.554 -15.678 -37.372 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.111 -14.971 -37.862 1.00 72.44 H new ATOM 334 N THR A 34 5.467 -11.716 -38.703 1.00 23.15 N ATOM 335 CA THR A 34 5.990 -10.380 -38.956 1.00 33.41 C ATOM 336 C THR A 34 6.403 -9.695 -37.659 1.00 5.30 C ATOM 337 O THR A 34 5.564 -9.406 -36.805 1.00 54.04 O ATOM 338 CB THR A 34 4.954 -9.500 -39.682 1.00 43.13 C ATOM 339 OG1 THR A 34 3.864 -10.304 -40.143 1.00 65.22 O ATOM 340 CG2 THR A 34 5.590 -8.774 -40.859 1.00 71.24 C ATOM 0 H THR A 34 4.628 -11.737 -38.123 1.00 23.15 H new ATOM 0 HA THR A 34 6.866 -10.499 -39.594 1.00 33.41 H new ATOM 0 HB THR A 34 4.583 -8.758 -38.976 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.210 -9.736 -40.602 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.839 -8.159 -41.356 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.400 -8.139 -40.500 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.987 -9.503 -41.565 1.00 71.24 H new ATOM 348 N CYS A 35 7.698 -9.437 -37.518 1.00 73.14 N ATOM 349 CA CYS A 35 8.222 -8.786 -36.323 1.00 75.31 C ATOM 350 C CYS A 35 7.538 -7.442 -36.091 1.00 1.03 C ATOM 351 O CYS A 35 7.531 -6.577 -36.967 1.00 30.33 O ATOM 352 CB CYS A 35 9.734 -8.588 -36.446 1.00 1.31 C ATOM 353 SG CYS A 35 10.507 -7.874 -34.976 1.00 73.42 S ATOM 0 H CYS A 35 8.405 -9.669 -38.216 1.00 73.14 H new ATOM 0 HA CYS A 35 8.016 -9.430 -35.468 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.200 -9.551 -36.657 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.937 -7.942 -37.300 1.00 1.31 H new ATOM 0 HG CYS A 35 11.782 -8.130 -34.988 1.00 73.42 H new ATOM 359 N LYS A 36 6.961 -7.275 -34.906 1.00 32.33 N ATOM 360 CA LYS A 36 6.273 -6.038 -34.557 1.00 1.23 C ATOM 361 C LYS A 36 7.272 -4.939 -34.210 1.00 72.43 C ATOM 362 O LYS A 36 6.968 -3.752 -34.329 1.00 75.23 O ATOM 363 CB LYS A 36 5.325 -6.271 -33.379 1.00 33.23 C ATOM 364 CG LYS A 36 4.042 -6.987 -33.763 1.00 74.31 C ATOM 365 CD LYS A 36 3.166 -6.122 -34.652 1.00 42.52 C ATOM 366 CE LYS A 36 2.645 -6.901 -35.850 1.00 43.52 C ATOM 367 NZ LYS A 36 2.256 -6.001 -36.971 1.00 24.20 N ATOM 0 H LYS A 36 6.956 -7.982 -34.170 1.00 32.33 H new ATOM 0 HA LYS A 36 5.694 -5.718 -35.423 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.842 -6.854 -32.617 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.074 -5.310 -32.930 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.283 -7.915 -34.281 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.492 -7.258 -32.862 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.326 -5.738 -34.073 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.736 -5.260 -34.998 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.411 -7.596 -36.192 1.00 43.52 H new ATOM 0 HE3 LYS A 36 1.784 -7.498 -35.548 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.906 -6.570 -37.768 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.507 -5.354 -36.653 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 3.083 -5.449 -37.276 1.00 24.20 H new ATOM 381 N ARG A 37 8.464 -5.342 -33.782 1.00 23.51 N ATOM 382 CA ARG A 37 9.507 -4.391 -33.418 1.00 24.52 C ATOM 383 C ARG A 37 9.807 -3.444 -34.576 1.00 41.40 C ATOM 384 O ARG A 37 10.254 -3.872 -35.639 1.00 10.41 O ATOM 385 CB ARG A 37 10.780 -5.131 -33.006 1.00 54.40 C ATOM 386 CG ARG A 37 11.705 -4.309 -32.125 1.00 3.43 C ATOM 387 CD ARG A 37 12.349 -5.162 -31.043 1.00 15.42 C ATOM 388 NE ARG A 37 12.569 -4.409 -29.810 1.00 74.32 N ATOM 389 CZ ARG A 37 12.780 -4.977 -28.629 1.00 41.30 C ATOM 390 NH1 ARG A 37 12.798 -6.299 -28.520 1.00 71.50 N ATOM 391 NH2 ARG A 37 12.972 -4.225 -27.553 1.00 51.00 N ATOM 0 H ARG A 37 8.731 -6.321 -33.679 1.00 23.51 H new ATOM 0 HA ARG A 37 9.149 -3.802 -32.574 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.504 -6.043 -32.477 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.321 -5.433 -33.903 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.481 -3.851 -32.738 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.143 -3.497 -31.663 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.713 -6.022 -30.834 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.301 -5.550 -31.406 1.00 15.42 H new ATOM 0 HE ARG A 37 12.560 -3.390 -29.860 1.00 74.32 H new ATOM 0 HH11 ARG A 37 12.650 -6.881 -29.345 1.00 71.50 H new ATOM 0 HH12 ARG A 37 12.960 -6.734 -27.612 1.00 71.50 H new ATOM 0 HH21 ARG A 37 12.958 -3.208 -27.632 1.00 51.00 H new ATOM 0 HH22 ARG A 37 13.134 -4.664 -26.646 1.00 51.00 H new ATOM 405 N GLU A 38 9.558 -2.156 -34.361 1.00 11.22 N ATOM 406 CA GLU A 38 9.801 -1.149 -35.389 1.00 72.42 C ATOM 407 C GLU A 38 11.231 -1.242 -35.913 1.00 51.14 C ATOM 408 O GLU A 38 11.506 -0.898 -37.061 1.00 12.24 O ATOM 409 CB GLU A 38 9.539 0.252 -34.832 1.00 2.35 C ATOM 410 CG GLU A 38 10.530 0.676 -33.761 1.00 42.51 C ATOM 411 CD GLU A 38 10.027 1.842 -32.932 1.00 73.45 C ATOM 412 OE1 GLU A 38 8.969 1.700 -32.285 1.00 11.11 O ATOM 413 OE2 GLU A 38 10.694 2.899 -32.930 1.00 1.51 O ATOM 0 H GLU A 38 9.189 -1.785 -33.486 1.00 11.22 H new ATOM 0 HA GLU A 38 9.117 -1.337 -36.216 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.571 0.971 -35.650 1.00 2.35 H new ATOM 0 HB3 GLU A 38 8.532 0.286 -34.417 1.00 2.35 H new ATOM 0 HG2 GLU A 38 10.735 -0.170 -33.105 1.00 42.51 H new ATOM 0 HG3 GLU A 38 11.474 0.950 -34.232 1.00 42.51 H new ATOM 420 N GLY A 39 12.139 -1.709 -35.060 1.00 41.14 N ATOM 421 CA GLY A 39 13.530 -1.836 -35.455 1.00 53.24 C ATOM 422 C GLY A 39 13.732 -2.878 -36.538 1.00 45.11 C ATOM 423 O GLY A 39 14.665 -2.780 -37.335 1.00 31.14 O ATOM 0 H GLY A 39 11.936 -2.001 -34.104 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.893 -0.872 -35.811 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.129 -2.101 -34.584 1.00 53.24 H new ATOM 427 N CYS A 40 12.856 -3.876 -36.567 1.00 64.25 N ATOM 428 CA CYS A 40 12.943 -4.941 -37.559 1.00 15.44 C ATOM 429 C CYS A 40 11.842 -4.802 -38.605 1.00 64.11 C ATOM 430 O CYS A 40 12.088 -4.361 -39.727 1.00 5.04 O ATOM 431 CB CYS A 40 12.850 -6.308 -36.881 1.00 52.50 C ATOM 432 SG CYS A 40 14.407 -7.226 -36.851 1.00 3.34 S ATOM 0 H CYS A 40 12.077 -3.970 -35.915 1.00 64.25 H new ATOM 0 HA CYS A 40 13.907 -4.858 -38.060 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.502 -6.171 -35.857 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.098 -6.906 -37.396 1.00 52.50 H new ATOM 0 HG CYS A 40 14.230 -8.399 -37.384 1.00 3.34 H new ATOM 438 N GLY A 41 10.625 -5.184 -38.229 1.00 63.34 N ATOM 439 CA GLY A 41 9.504 -5.095 -39.146 1.00 1.13 C ATOM 440 C GLY A 41 9.800 -5.734 -40.489 1.00 72.40 C ATOM 441 O GLY A 41 9.850 -5.051 -41.512 1.00 30.33 O ATOM 0 H GLY A 41 10.396 -5.553 -37.306 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.635 -5.579 -38.701 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.243 -4.047 -39.295 1.00 1.13 H new ATOM 445 N PHE A 42 10.000 -7.047 -40.486 1.00 73.22 N ATOM 446 CA PHE A 42 10.297 -7.778 -41.712 1.00 70.21 C ATOM 447 C PHE A 42 9.439 -9.036 -41.817 1.00 50.02 C ATOM 448 O PHE A 42 9.080 -9.641 -40.807 1.00 63.35 O ATOM 449 CB PHE A 42 11.779 -8.153 -41.763 1.00 1.45 C ATOM 450 CG PHE A 42 12.177 -9.164 -40.726 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.118 -8.855 -39.378 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.611 -10.426 -41.103 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.485 -9.784 -38.423 1.00 1.23 C ATOM 454 CE2 PHE A 42 12.978 -11.360 -40.152 1.00 70.54 C ATOM 455 CZ PHE A 42 12.914 -11.039 -38.810 1.00 63.12 C ATOM 0 H PHE A 42 9.962 -7.627 -39.648 1.00 73.22 H new ATOM 0 HA PHE A 42 10.065 -7.129 -42.556 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.012 -8.548 -42.752 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.378 -7.252 -41.630 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.781 -7.876 -39.069 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.663 -10.682 -42.151 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.436 -9.529 -37.375 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.314 -12.340 -40.458 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.199 -11.767 -38.065 1.00 63.12 H new ATOM 465 N ASP A 43 9.115 -9.423 -43.046 1.00 10.15 N ATOM 466 CA ASP A 43 8.301 -10.609 -43.284 1.00 22.42 C ATOM 467 C ASP A 43 9.174 -11.855 -43.398 1.00 12.33 C ATOM 468 O ASP A 43 10.262 -11.811 -43.973 1.00 53.25 O ATOM 469 CB ASP A 43 7.468 -10.435 -44.555 1.00 53.24 C ATOM 470 CG ASP A 43 8.287 -10.641 -45.815 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.243 -9.868 -46.033 1.00 33.01 O ATOM 472 OD2 ASP A 43 7.970 -11.573 -46.583 1.00 54.03 O ATOM 0 H ASP A 43 9.404 -8.933 -43.893 1.00 10.15 H new ATOM 0 HA ASP A 43 7.630 -10.735 -42.434 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.640 -11.143 -44.543 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.033 -9.436 -44.567 1.00 53.24 H new ATOM 477 N TYR A 44 8.691 -12.962 -42.848 1.00 2.32 N ATOM 478 CA TYR A 44 9.428 -14.219 -42.885 1.00 44.10 C ATOM 479 C TYR A 44 8.543 -15.385 -42.458 1.00 75.24 C ATOM 480 O TYR A 44 7.550 -15.199 -41.752 1.00 34.10 O ATOM 481 CB TYR A 44 10.658 -14.140 -41.979 1.00 33.51 C ATOM 482 CG TYR A 44 10.329 -13.825 -40.538 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.016 -12.530 -40.144 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.330 -14.822 -39.570 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.715 -12.237 -38.827 1.00 42.45 C ATOM 486 CE2 TYR A 44 10.029 -14.538 -38.252 1.00 41.44 C ATOM 487 CZ TYR A 44 9.722 -13.245 -37.886 1.00 43.31 C ATOM 488 OH TYR A 44 9.423 -12.958 -36.574 1.00 24.35 O ATOM 0 H TYR A 44 7.791 -13.015 -42.371 1.00 2.32 H new ATOM 0 HA TYR A 44 9.751 -14.390 -43.912 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.192 -15.089 -42.022 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.334 -13.376 -42.364 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.008 -11.739 -40.879 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.570 -15.836 -39.853 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.476 -11.225 -38.537 1.00 42.45 H new ATOM 0 HE2 TYR A 44 10.034 -15.325 -37.512 1.00 41.44 H new ATOM 0 HH TYR A 44 9.471 -13.779 -36.040 1.00 24.35 H new ATOM 498 N CYS A 45 8.907 -16.587 -42.891 1.00 24.21 N ATOM 499 CA CYS A 45 8.145 -17.784 -42.554 1.00 33.24 C ATOM 500 C CYS A 45 8.394 -18.198 -41.107 1.00 42.22 C ATOM 501 O CYS A 45 9.509 -18.075 -40.597 1.00 42.24 O ATOM 502 CB CYS A 45 8.516 -18.931 -43.495 1.00 65.31 C ATOM 503 SG CYS A 45 7.107 -19.651 -44.370 1.00 72.22 S ATOM 0 H CYS A 45 9.725 -16.758 -43.476 1.00 24.21 H new ATOM 0 HA CYS A 45 7.086 -17.555 -42.671 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.238 -18.568 -44.227 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.011 -19.713 -42.920 1.00 65.31 H new ATOM 0 HG CYS A 45 6.064 -19.641 -43.595 1.00 72.22 H new ATOM 509 N THR A 46 7.349 -18.687 -40.448 1.00 45.13 N ATOM 510 CA THR A 46 7.453 -19.116 -39.059 1.00 53.23 C ATOM 511 C THR A 46 7.946 -20.554 -38.963 1.00 75.43 C ATOM 512 O THR A 46 8.355 -21.012 -37.895 1.00 12.30 O ATOM 513 CB THR A 46 6.100 -18.999 -38.332 1.00 33.02 C ATOM 514 OG1 THR A 46 6.203 -19.549 -37.014 1.00 50.32 O ATOM 515 CG2 THR A 46 5.006 -19.722 -39.104 1.00 60.34 C ATOM 0 H THR A 46 6.420 -18.796 -40.854 1.00 45.13 H new ATOM 0 HA THR A 46 8.174 -18.455 -38.578 1.00 53.23 H new ATOM 0 HB THR A 46 5.839 -17.943 -38.266 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.032 -20.067 -36.939 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.060 -19.625 -38.571 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.910 -19.282 -40.097 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.263 -20.777 -39.198 1.00 60.34 H new ATOM 523 N LYS A 47 7.905 -21.265 -40.085 1.00 73.01 N ATOM 524 CA LYS A 47 8.349 -22.653 -40.129 1.00 3.20 C ATOM 525 C LYS A 47 9.873 -22.736 -40.135 1.00 40.13 C ATOM 526 O LYS A 47 10.477 -23.291 -39.216 1.00 32.23 O ATOM 527 CB LYS A 47 7.785 -23.352 -41.369 1.00 12.33 C ATOM 528 CG LYS A 47 6.319 -23.047 -41.624 1.00 54.30 C ATOM 529 CD LYS A 47 5.438 -23.574 -40.504 1.00 42.31 C ATOM 530 CE LYS A 47 4.794 -24.900 -40.879 1.00 5.03 C ATOM 531 NZ LYS A 47 3.938 -24.778 -42.092 1.00 41.35 N ATOM 0 H LYS A 47 7.568 -20.902 -40.977 1.00 73.01 H new ATOM 0 HA LYS A 47 7.978 -23.156 -39.236 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.367 -23.053 -42.241 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.909 -24.429 -41.257 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.182 -21.970 -41.720 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.013 -23.493 -42.570 1.00 54.30 H new ATOM 0 HD2 LYS A 47 6.034 -23.700 -39.600 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.662 -22.843 -40.275 1.00 42.31 H new ATOM 0 HE2 LYS A 47 5.571 -25.644 -41.056 1.00 5.03 H new ATOM 0 HE3 LYS A 47 4.192 -25.260 -40.045 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 2.944 -24.941 -41.833 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 4.039 -23.824 -42.494 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 4.232 -25.484 -42.797 1.00 41.35 H new ATOM 545 N CYS A 48 10.488 -22.182 -41.174 1.00 22.31 N ATOM 546 CA CYS A 48 11.940 -22.193 -41.298 1.00 44.21 C ATOM 547 C CYS A 48 12.558 -21.007 -40.564 1.00 62.21 C ATOM 548 O CYS A 48 13.776 -20.933 -40.396 1.00 41.41 O ATOM 549 CB CYS A 48 12.347 -22.165 -42.772 1.00 21.14 C ATOM 550 SG CYS A 48 11.745 -20.720 -43.677 1.00 44.03 S ATOM 0 H CYS A 48 10.003 -21.719 -41.943 1.00 22.31 H new ATOM 0 HA CYS A 48 12.312 -23.111 -40.844 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.435 -22.195 -42.838 1.00 21.14 H new ATOM 0 HB3 CYS A 48 11.974 -23.066 -43.258 1.00 21.14 H new ATOM 0 HG CYS A 48 12.142 -20.786 -44.913 1.00 44.03 H new ATOM 556 N LEU A 49 11.711 -20.080 -40.130 1.00 50.22 N ATOM 557 CA LEU A 49 12.173 -18.896 -39.416 1.00 13.21 C ATOM 558 C LEU A 49 13.245 -18.160 -40.215 1.00 25.14 C ATOM 559 O LEU A 49 14.163 -17.572 -39.645 1.00 12.53 O ATOM 560 CB LEU A 49 12.723 -19.286 -38.043 1.00 40.10 C ATOM 561 CG LEU A 49 11.689 -19.722 -37.005 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.361 -20.024 -35.674 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.621 -18.652 -36.833 1.00 44.23 C ATOM 0 H LEU A 49 10.700 -20.126 -40.260 1.00 50.22 H new ATOM 0 HA LEU A 49 11.322 -18.228 -39.284 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.438 -20.098 -38.177 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.276 -18.437 -37.641 1.00 40.10 H new ATOM 0 HG LEU A 49 11.209 -20.633 -37.361 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.609 -20.333 -34.948 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.087 -20.826 -35.807 1.00 14.02 H new ATOM 0 HD13 LEU A 49 12.869 -19.130 -35.312 1.00 14.02 H new ATOM 0 HD21 LEU A 49 9.894 -18.980 -36.090 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.086 -17.724 -36.500 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.117 -18.485 -37.785 1.00 44.23 H new ATOM 575 N CYS A 50 13.118 -18.198 -41.537 1.00 33.02 N ATOM 576 CA CYS A 50 14.076 -17.535 -42.415 1.00 23.04 C ATOM 577 C CYS A 50 13.360 -16.638 -43.420 1.00 52.34 C ATOM 578 O CYS A 50 12.131 -16.584 -43.454 1.00 11.33 O ATOM 579 CB CYS A 50 14.927 -18.569 -43.152 1.00 4.21 C ATOM 580 SG CYS A 50 16.693 -18.474 -42.778 1.00 43.42 S ATOM 0 H CYS A 50 12.362 -18.680 -42.024 1.00 33.02 H new ATOM 0 HA CYS A 50 14.727 -16.914 -41.799 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.566 -19.566 -42.900 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.787 -18.441 -44.225 1.00 4.21 H new ATOM 0 HG CYS A 50 17.328 -19.390 -43.447 1.00 43.42 H new ATOM 586 N ASN A 51 14.138 -15.935 -44.237 1.00 4.31 N ATOM 587 CA ASN A 51 13.578 -15.039 -45.242 1.00 50.42 C ATOM 588 C ASN A 51 12.517 -15.752 -46.077 1.00 63.31 C ATOM 589 O ASN A 51 12.789 -16.780 -46.698 1.00 45.33 O ATOM 590 CB ASN A 51 14.685 -14.505 -46.153 1.00 31.11 C ATOM 591 CG ASN A 51 15.886 -14.006 -45.372 1.00 63.22 C ATOM 592 OD1 ASN A 51 17.028 -14.344 -45.683 1.00 61.02 O ATOM 593 ND2 ASN A 51 15.631 -13.197 -44.350 1.00 73.32 N ATOM 0 H ASN A 51 15.157 -15.969 -44.223 1.00 4.31 H new ATOM 0 HA ASN A 51 13.107 -14.203 -44.725 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.001 -15.293 -46.836 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.289 -13.693 -46.764 1.00 31.11 H new ATOM 0 HD21 ASN A 51 16.398 -12.829 -43.787 1.00 73.32 H new ATOM 0 HD22 ASN A 51 14.668 -12.943 -44.128 1.00 73.32 H new ATOM 600 N TYR A 52 11.310 -15.198 -46.087 1.00 10.21 N ATOM 601 CA TYR A 52 10.209 -15.782 -46.844 1.00 3.30 C ATOM 602 C TYR A 52 10.613 -16.027 -48.294 1.00 11.34 C ATOM 603 O TYR A 52 11.562 -15.424 -48.797 1.00 43.52 O ATOM 604 CB TYR A 52 8.985 -14.865 -46.792 1.00 62.00 C ATOM 605 CG TYR A 52 7.682 -15.578 -47.071 1.00 32.20 C ATOM 606 CD1 TYR A 52 7.004 -16.249 -46.061 1.00 45.43 C ATOM 607 CD2 TYR A 52 7.129 -15.582 -48.346 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.813 -16.903 -46.312 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.937 -16.232 -48.605 1.00 40.11 C ATOM 610 CZ TYR A 52 5.283 -16.891 -47.585 1.00 10.14 C ATOM 611 OH TYR A 52 4.098 -17.541 -47.839 1.00 44.14 O ATOM 0 H TYR A 52 11.069 -14.346 -45.580 1.00 10.21 H new ATOM 0 HA TYR A 52 9.958 -16.740 -46.390 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.931 -14.400 -45.808 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.112 -14.062 -47.517 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.415 -16.260 -45.062 1.00 45.43 H new ATOM 0 HD2 TYR A 52 7.639 -15.069 -49.148 1.00 40.52 H new ATOM 0 HE1 TYR A 52 5.300 -17.421 -45.515 1.00 43.41 H new ATOM 0 HE2 TYR A 52 5.520 -16.224 -49.601 1.00 40.11 H new ATOM 0 HH TYR A 52 4.080 -18.391 -47.352 1.00 44.14 H new