USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=17 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= 0.00184 USER MOD Set 1.2: A 22 SER OG : rot 90:sc= -0.337 USER MOD Set 2.1: A 17 CYS SG : rot 180:sc= -0.5 USER MOD Set 2.2: A 40 CYS SG : rot -118:sc= 0.563 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.879 X(o=-0.88,f=-0.47) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 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 31 GLN : amide:sc= -0.437 K(o=-0.44,f=-2.4!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 160:sc= -0.489 USER MOD Single : A 36 LYS NZ :NH3+ 147:sc= -1.1 (180deg=-3.07!) USER MOD Single : A 44 TYR OH : rot 180:sc= -0.484 USER MOD Single : A 45 CYS SG : rot -23:sc= 0.0042 USER MOD Single : A 46 THR OG1 : rot -27:sc= -0.37 USER MOD Single : A 47 LYS NZ :NH3+ -111:sc= -0.0203 (180deg=-0.932) USER MOD Single : A 48 CYS SG : rot 180:sc= -0.237 USER MOD Single : A 50 CYS SG : rot 52:sc= 1.01 USER MOD Single : A 51 ASN : amide:sc= -0.14 X(o=-0.14,f=0) USER MOD Single : A 52 TYR OH : rot -130:sc= -1.48 USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 15 4.747 -14.839 -32.535 1.00 1.33 N ATOM 32 CA LYS A 15 5.954 -15.649 -32.660 1.00 64.40 C ATOM 33 C LYS A 15 7.190 -14.846 -32.270 1.00 61.14 C ATOM 34 O LYS A 15 7.362 -13.705 -32.698 1.00 41.43 O ATOM 35 CB LYS A 15 6.100 -16.165 -34.093 1.00 20.11 C ATOM 36 CG LYS A 15 5.934 -17.670 -34.217 1.00 42.40 C ATOM 37 CD LYS A 15 4.618 -18.137 -33.617 1.00 32.14 C ATOM 38 CE LYS A 15 4.023 -19.291 -34.410 1.00 34.20 C ATOM 39 NZ LYS A 15 4.098 -20.576 -33.659 1.00 24.40 N ATOM 0 HA LYS A 15 5.864 -16.498 -31.982 1.00 64.40 H new ATOM 0 HB2 LYS A 15 5.360 -15.673 -34.725 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.082 -15.884 -34.473 1.00 20.11 H new ATOM 0 HG2 LYS A 15 5.978 -17.956 -35.268 1.00 42.40 H new ATOM 0 HG3 LYS A 15 6.762 -18.171 -33.715 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.777 -18.448 -32.584 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.912 -17.307 -33.595 1.00 32.14 H new ATOM 0 HE2 LYS A 15 2.983 -19.070 -34.649 1.00 34.20 H new ATOM 0 HE3 LYS A 15 4.553 -19.392 -35.357 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 3.683 -21.338 -34.232 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 5.092 -20.800 -33.453 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 3.571 -20.488 -32.767 1.00 24.40 H new ATOM 53 N ALA A 16 8.050 -15.450 -31.456 1.00 11.23 N ATOM 54 CA ALA A 16 9.272 -14.792 -31.011 1.00 35.12 C ATOM 55 C ALA A 16 10.320 -14.773 -32.119 1.00 51.43 C ATOM 56 O ALA A 16 10.799 -15.821 -32.551 1.00 20.24 O ATOM 57 CB ALA A 16 9.823 -15.483 -29.772 1.00 5.14 C ATOM 0 H ALA A 16 7.923 -16.394 -31.091 1.00 11.23 H new ATOM 0 HA ALA A 16 9.028 -13.760 -30.759 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.736 -14.981 -29.451 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.084 -15.439 -28.972 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.045 -16.525 -30.005 1.00 5.14 H new ATOM 63 N CYS A 17 10.671 -13.575 -32.573 1.00 62.20 N ATOM 64 CA CYS A 17 11.662 -13.420 -33.633 1.00 74.52 C ATOM 65 C CYS A 17 12.944 -14.172 -33.293 1.00 62.20 C ATOM 66 O CYS A 17 13.239 -14.419 -32.123 1.00 40.35 O ATOM 67 CB CYS A 17 11.969 -11.939 -33.859 1.00 41.25 C ATOM 68 SG CYS A 17 12.844 -11.594 -35.403 1.00 12.21 S ATOM 0 H CYS A 17 10.285 -12.698 -32.224 1.00 62.20 H new ATOM 0 HA CYS A 17 11.248 -13.842 -34.549 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.033 -11.380 -33.851 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.567 -11.572 -33.025 1.00 41.25 H new ATOM 0 HG CYS A 17 13.056 -10.316 -35.505 1.00 12.21 H new ATOM 74 N ILE A 18 13.701 -14.536 -34.322 1.00 63.34 N ATOM 75 CA ILE A 18 14.951 -15.262 -34.131 1.00 40.43 C ATOM 76 C ILE A 18 16.090 -14.310 -33.778 1.00 70.44 C ATOM 77 O ILE A 18 17.231 -14.734 -33.592 1.00 15.35 O ATOM 78 CB ILE A 18 15.336 -16.059 -35.391 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.656 -15.109 -36.546 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.216 -17.012 -35.777 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.076 -15.818 -37.814 1.00 72.43 C ATOM 0 H ILE A 18 13.471 -14.340 -35.296 1.00 63.34 H new ATOM 0 HA ILE A 18 14.791 -15.956 -33.306 1.00 40.43 H new ATOM 0 HB ILE A 18 16.228 -16.646 -35.172 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.779 -14.497 -36.755 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.452 -14.431 -36.238 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.503 -17.568 -36.669 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.033 -17.708 -34.959 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.308 -16.444 -35.980 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.287 -15.082 -38.590 1.00 72.43 H new ATOM 0 HD12 ILE A 18 16.972 -16.409 -37.621 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.273 -16.475 -38.147 1.00 72.43 H new ATOM 93 N ARG A 19 15.772 -13.023 -33.686 1.00 35.11 N ATOM 94 CA ARG A 19 16.768 -12.012 -33.354 1.00 51.21 C ATOM 95 C ARG A 19 16.738 -11.687 -31.864 1.00 31.31 C ATOM 96 O ARG A 19 17.664 -12.022 -31.126 1.00 23.30 O ATOM 97 CB ARG A 19 16.526 -10.740 -34.170 1.00 13.22 C ATOM 98 CG ARG A 19 16.548 -10.967 -35.672 1.00 53.33 C ATOM 99 CD ARG A 19 17.139 -9.773 -36.407 1.00 14.43 C ATOM 100 NE ARG A 19 18.551 -9.972 -36.725 1.00 15.31 N ATOM 101 CZ ARG A 19 19.326 -9.028 -37.249 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.827 -7.827 -37.512 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.601 -9.284 -37.511 1.00 0.44 N ATOM 0 H ARG A 19 14.832 -12.656 -33.837 1.00 35.11 H new ATOM 0 HA ARG A 19 17.751 -12.412 -33.601 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.562 -10.316 -33.889 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.286 -10.002 -33.911 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.131 -11.860 -35.898 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.534 -11.150 -36.028 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.581 -9.601 -37.327 1.00 14.43 H new ATOM 0 HD3 ARG A 19 17.028 -8.878 -35.794 1.00 14.43 H new ATOM 0 HE ARG A 19 18.964 -10.885 -36.535 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.847 -7.627 -37.312 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.423 -7.104 -37.914 1.00 25.50 H new ATOM 0 HH21 ARG A 19 20.988 -10.206 -37.310 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.195 -8.559 -37.913 1.00 0.44 H new ATOM 117 N CYS A 20 15.666 -11.033 -31.427 1.00 40.24 N ATOM 118 CA CYS A 20 15.515 -10.662 -30.025 1.00 64.12 C ATOM 119 C CYS A 20 14.190 -11.170 -29.468 1.00 61.01 C ATOM 120 O CYS A 20 13.687 -10.658 -28.469 1.00 15.34 O ATOM 121 CB CYS A 20 15.599 -9.143 -29.866 1.00 44.34 C ATOM 122 SG CYS A 20 14.573 -8.221 -31.036 1.00 71.43 S ATOM 0 H CYS A 20 14.889 -10.749 -32.024 1.00 40.24 H new ATOM 0 HA CYS A 20 16.326 -11.125 -29.463 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.302 -8.878 -28.851 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.637 -8.833 -29.986 1.00 44.34 H new ATOM 0 HG CYS A 20 14.709 -6.946 -30.822 1.00 71.43 H new ATOM 128 N ASN A 21 13.627 -12.182 -30.123 1.00 52.45 N ATOM 129 CA ASN A 21 12.358 -12.758 -29.694 1.00 43.11 C ATOM 130 C ASN A 21 11.300 -11.674 -29.517 1.00 25.21 C ATOM 131 O ASN A 21 10.855 -11.401 -28.401 1.00 11.14 O ATOM 132 CB ASN A 21 12.540 -13.527 -28.383 1.00 25.00 C ATOM 133 CG ASN A 21 13.360 -14.790 -28.563 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.546 -14.734 -28.891 1.00 52.22 O ATOM 135 ND2 ASN A 21 12.730 -15.939 -28.351 1.00 70.13 N ATOM 0 H ASN A 21 14.030 -12.619 -30.952 1.00 52.45 H new ATOM 0 HA ASN A 21 12.021 -13.447 -30.468 1.00 43.11 H new ATOM 0 HB2 ASN A 21 13.027 -12.882 -27.651 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.562 -13.787 -27.978 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.229 -16.822 -28.459 1.00 70.13 H new ATOM 0 HD22 ASN A 21 11.747 -15.939 -28.081 1.00 70.13 H new ATOM 142 N SER A 22 10.900 -11.058 -30.625 1.00 72.44 N ATOM 143 CA SER A 22 9.896 -10.002 -30.593 1.00 71.51 C ATOM 144 C SER A 22 8.538 -10.529 -31.047 1.00 60.42 C ATOM 145 O SER A 22 8.433 -11.566 -31.701 1.00 13.13 O ATOM 146 CB SER A 22 10.326 -8.833 -31.482 1.00 40.32 C ATOM 147 OG SER A 22 10.568 -7.669 -30.711 1.00 55.02 O ATOM 0 H SER A 22 11.256 -11.273 -31.556 1.00 72.44 H new ATOM 0 HA SER A 22 9.805 -9.652 -29.565 1.00 71.51 H new ATOM 0 HB2 SER A 22 11.228 -9.103 -32.032 1.00 40.32 H new ATOM 0 HB3 SER A 22 9.551 -8.629 -32.221 1.00 40.32 H new ATOM 0 HG SER A 22 11.507 -7.651 -30.432 1.00 55.02 H new ATOM 153 N PRO A 23 7.472 -9.796 -30.694 1.00 72.43 N ATOM 154 CA PRO A 23 6.100 -10.168 -31.054 1.00 15.11 C ATOM 155 C PRO A 23 5.832 -10.015 -32.547 1.00 53.44 C ATOM 156 O PRO A 23 5.562 -8.916 -33.030 1.00 32.33 O ATOM 157 CB PRO A 23 5.243 -9.185 -30.254 1.00 14.23 C ATOM 158 CG PRO A 23 6.125 -8.004 -30.036 1.00 55.40 C ATOM 159 CD PRO A 23 7.522 -8.547 -29.914 1.00 62.45 C ATOM 0 HA PRO A 23 5.890 -11.214 -30.833 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.341 -8.910 -30.801 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.922 -9.619 -29.307 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.050 -7.303 -30.867 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.837 -7.463 -29.135 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.260 -7.852 -30.315 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.791 -8.733 -28.874 1.00 62.45 H new ATOM 167 N ALA A 24 5.909 -11.125 -33.274 1.00 62.21 N ATOM 168 CA ALA A 24 5.673 -11.115 -34.712 1.00 41.21 C ATOM 169 C ALA A 24 4.286 -11.657 -35.044 1.00 65.22 C ATOM 170 O ALA A 24 3.893 -12.722 -34.566 1.00 50.24 O ATOM 171 CB ALA A 24 6.743 -11.923 -35.430 1.00 33.23 C ATOM 0 H ALA A 24 6.133 -12.043 -32.890 1.00 62.21 H new ATOM 0 HA ALA A 24 5.723 -10.082 -35.056 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.553 -11.906 -36.503 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.723 -11.490 -35.228 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.721 -12.953 -35.074 1.00 33.23 H new ATOM 177 N LYS A 25 3.548 -10.918 -35.866 1.00 1.21 N ATOM 178 CA LYS A 25 2.206 -11.325 -36.263 1.00 31.24 C ATOM 179 C LYS A 25 2.234 -12.669 -36.984 1.00 23.15 C ATOM 180 O LYS A 25 2.570 -12.742 -38.166 1.00 34.45 O ATOM 181 CB LYS A 25 1.576 -10.263 -37.167 1.00 11.43 C ATOM 182 CG LYS A 25 0.369 -9.576 -36.550 1.00 64.31 C ATOM 183 CD LYS A 25 -0.909 -10.356 -36.807 1.00 22.54 C ATOM 184 CE LYS A 25 -1.550 -10.820 -35.508 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.132 -12.184 -35.632 1.00 72.30 N ATOM 0 H LYS A 25 3.857 -10.034 -36.270 1.00 1.21 H new ATOM 0 HA LYS A 25 1.604 -11.430 -35.360 1.00 31.24 H new ATOM 0 HB2 LYS A 25 2.327 -9.511 -37.408 1.00 11.43 H new ATOM 0 HB3 LYS A 25 1.278 -10.728 -38.106 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.520 -9.468 -35.476 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.272 -8.571 -36.961 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.612 -9.732 -37.358 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.689 -11.220 -37.434 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.804 -10.815 -34.713 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -2.331 -10.117 -35.217 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.559 -12.463 -34.726 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.862 -12.184 -36.373 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.383 -12.860 -35.884 1.00 72.30 H new ATOM 199 N TYR A 26 1.880 -13.728 -36.265 1.00 14.54 N ATOM 200 CA TYR A 26 1.867 -15.069 -36.836 1.00 5.43 C ATOM 201 C TYR A 26 0.632 -15.278 -37.708 1.00 41.45 C ATOM 202 O TYR A 26 -0.476 -14.889 -37.338 1.00 13.24 O ATOM 203 CB TYR A 26 1.904 -16.120 -35.725 1.00 74.34 C ATOM 204 CG TYR A 26 1.629 -17.525 -36.211 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.311 -18.050 -37.303 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.688 -18.329 -35.580 1.00 43.44 C ATOM 207 CE1 TYR A 26 2.065 -19.333 -37.751 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.436 -19.613 -36.020 1.00 11.23 C ATOM 209 CZ TYR A 26 1.126 -20.112 -37.105 1.00 31.42 C ATOM 210 OH TYR A 26 0.875 -21.390 -37.548 1.00 2.15 O ATOM 0 H TYR A 26 1.598 -13.684 -35.286 1.00 14.54 H new ATOM 0 HA TYR A 26 2.754 -15.179 -37.460 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.883 -16.095 -35.246 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.169 -15.858 -34.964 1.00 74.34 H new ATOM 0 HD1 TYR A 26 3.047 -17.443 -37.810 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.144 -17.943 -34.731 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.604 -19.724 -38.601 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.298 -20.224 -35.517 1.00 11.23 H new ATOM 0 HH TYR A 26 0.188 -21.803 -36.984 1.00 2.15 H new ATOM 220 N ASP A 27 0.832 -15.896 -38.866 1.00 73.02 N ATOM 221 CA ASP A 27 -0.264 -16.160 -39.792 1.00 4.15 C ATOM 222 C ASP A 27 -0.269 -17.621 -40.228 1.00 35.32 C ATOM 223 O ASP A 27 0.501 -18.020 -41.103 1.00 41.34 O ATOM 224 CB ASP A 27 -0.156 -15.249 -41.016 1.00 31.34 C ATOM 225 CG ASP A 27 -1.246 -14.197 -41.053 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.436 -14.571 -40.992 1.00 24.34 O ATOM 227 OD2 ASP A 27 -0.909 -12.997 -41.141 1.00 1.34 O ATOM 0 H ASP A 27 1.743 -16.224 -39.187 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.201 -15.952 -39.275 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.818 -14.759 -41.016 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.208 -15.854 -41.921 1.00 31.34 H new ATOM 232 N CYS A 28 -1.137 -18.415 -39.612 1.00 72.43 N ATOM 233 CA CYS A 28 -1.240 -19.833 -39.935 1.00 42.21 C ATOM 234 C CYS A 28 -1.576 -20.033 -41.409 1.00 42.24 C ATOM 235 O CYS A 28 -1.337 -21.100 -41.973 1.00 13.44 O ATOM 236 CB CYS A 28 -2.303 -20.501 -39.062 1.00 63.42 C ATOM 237 SG CYS A 28 -3.985 -19.912 -39.367 1.00 43.22 S ATOM 0 H CYS A 28 -1.780 -18.101 -38.885 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.273 -20.296 -39.736 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.271 -21.578 -39.229 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -2.055 -20.333 -38.014 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.813 -20.537 -38.583 1.00 43.22 H new ATOM 243 N TYR A 29 -2.135 -18.998 -42.028 1.00 21.53 N ATOM 244 CA TYR A 29 -2.510 -19.060 -43.435 1.00 33.20 C ATOM 245 C TYR A 29 -1.340 -19.542 -44.289 1.00 53.22 C ATOM 246 O TYR A 29 -1.464 -20.505 -45.046 1.00 74.22 O ATOM 247 CB TYR A 29 -2.978 -17.687 -43.921 1.00 74.22 C ATOM 248 CG TYR A 29 -4.367 -17.698 -44.519 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.494 -17.682 -43.705 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.553 -17.726 -45.895 1.00 41.51 C ATOM 251 CE1 TYR A 29 -6.765 -17.693 -44.246 1.00 1.15 C ATOM 252 CE2 TYR A 29 -5.820 -17.735 -46.444 1.00 70.24 C ATOM 253 CZ TYR A 29 -6.924 -17.719 -45.616 1.00 14.31 C ATOM 254 OH TYR A 29 -8.187 -17.729 -46.159 1.00 20.23 O ATOM 0 H TYR A 29 -2.338 -18.106 -41.577 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.329 -19.772 -43.536 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -2.957 -16.988 -43.085 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.274 -17.315 -44.665 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.374 -17.661 -42.632 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -3.692 -17.741 -46.547 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.630 -17.681 -43.599 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -5.946 -17.754 -47.516 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.123 -17.746 -47.137 1.00 20.23 H new ATOM 264 N LEU A 30 -0.203 -18.865 -44.160 1.00 4.24 N ATOM 265 CA LEU A 30 0.990 -19.223 -44.919 1.00 14.30 C ATOM 266 C LEU A 30 2.156 -19.533 -43.985 1.00 30.32 C ATOM 267 O LEU A 30 3.311 -19.554 -44.407 1.00 44.31 O ATOM 268 CB LEU A 30 1.372 -18.089 -45.871 1.00 14.34 C ATOM 269 CG LEU A 30 0.270 -17.605 -46.815 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.823 -16.592 -47.806 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.360 -18.781 -47.548 1.00 31.10 C ATOM 0 H LEU A 30 -0.083 -18.066 -43.537 1.00 4.24 H new ATOM 0 HA LEU A 30 0.766 -20.117 -45.501 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.712 -17.241 -45.276 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.220 -18.416 -46.472 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.502 -17.117 -46.220 1.00 4.02 H new ATOM 0 HD11 LEU A 30 0.025 -16.259 -48.469 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.226 -15.736 -47.265 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.615 -17.054 -48.395 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.142 -18.417 -48.215 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.403 -19.297 -48.131 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.793 -19.471 -46.824 1.00 31.10 H new ATOM 283 N GLN A 31 1.843 -19.773 -42.716 1.00 30.13 N ATOM 284 CA GLN A 31 2.865 -20.083 -41.724 1.00 62.14 C ATOM 285 C GLN A 31 3.987 -19.051 -41.757 1.00 23.35 C ATOM 286 O GLN A 31 5.166 -19.402 -41.808 1.00 45.25 O ATOM 287 CB GLN A 31 3.435 -21.481 -41.967 1.00 64.41 C ATOM 288 CG GLN A 31 2.438 -22.599 -41.708 1.00 15.13 C ATOM 289 CD GLN A 31 1.512 -22.840 -42.884 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.859 -22.554 -44.030 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.326 -23.368 -42.606 1.00 32.40 N ATOM 0 H GLN A 31 0.891 -19.759 -42.351 1.00 30.13 H new ATOM 0 HA GLN A 31 2.399 -20.055 -40.739 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.783 -21.548 -42.998 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.305 -21.626 -41.326 1.00 64.41 H new ATOM 0 HG2 GLN A 31 2.979 -23.518 -41.482 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.844 -22.354 -40.827 1.00 15.13 H new ATOM 0 HE21 GLN A 31 0.080 -23.590 -41.641 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.339 -23.552 -43.357 1.00 32.40 H new ATOM 300 N ARG A 32 3.613 -17.776 -41.728 1.00 62.41 N ATOM 301 CA ARG A 32 4.588 -16.692 -41.757 1.00 24.12 C ATOM 302 C ARG A 32 4.442 -15.796 -40.530 1.00 22.40 C ATOM 303 O ARG A 32 3.397 -15.784 -39.880 1.00 34.44 O ATOM 304 CB ARG A 32 4.422 -15.863 -43.031 1.00 34.23 C ATOM 305 CG ARG A 32 3.232 -14.917 -42.992 1.00 2.22 C ATOM 306 CD ARG A 32 2.741 -14.581 -44.392 1.00 13.30 C ATOM 307 NE ARG A 32 3.699 -13.756 -45.124 1.00 43.31 N ATOM 308 CZ ARG A 32 3.796 -12.440 -44.980 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.999 -11.802 -44.133 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.692 -11.758 -45.681 1.00 70.13 N ATOM 0 H ARG A 32 2.642 -17.468 -41.684 1.00 62.41 H new ATOM 0 HA ARG A 32 5.585 -17.133 -41.746 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.330 -15.284 -43.198 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.312 -16.537 -43.881 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.423 -15.372 -42.421 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.512 -14.000 -42.473 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.560 -15.503 -44.944 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.787 -14.057 -44.326 1.00 13.30 H new ATOM 0 HE ARG A 32 4.328 -14.217 -45.782 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.310 -12.323 -43.591 1.00 74.14 H new ATOM 0 HH12 ARG A 32 3.075 -10.791 -44.024 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.308 -12.245 -46.332 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.765 -10.747 -45.569 1.00 70.13 H new ATOM 324 N ALA A 33 5.495 -15.048 -40.222 1.00 72.40 N ATOM 325 CA ALA A 33 5.483 -14.148 -39.075 1.00 21.14 C ATOM 326 C ALA A 33 6.093 -12.796 -39.431 1.00 52.21 C ATOM 327 O ALA A 33 7.118 -12.725 -40.112 1.00 45.10 O ATOM 328 CB ALA A 33 6.230 -14.774 -37.906 1.00 72.44 C ATOM 0 H ALA A 33 6.368 -15.047 -40.750 1.00 72.40 H new ATOM 0 HA ALA A 33 4.445 -13.984 -38.784 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.213 -14.092 -37.056 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.750 -15.712 -37.628 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.263 -14.967 -38.196 1.00 72.44 H new ATOM 334 N THR A 34 5.457 -11.725 -38.969 1.00 23.15 N ATOM 335 CA THR A 34 5.935 -10.375 -39.241 1.00 33.41 C ATOM 336 C THR A 34 6.307 -9.654 -37.951 1.00 5.30 C ATOM 337 O THR A 34 5.435 -9.264 -37.173 1.00 54.04 O ATOM 338 CB THR A 34 4.877 -9.545 -39.994 1.00 43.13 C ATOM 339 OG1 THR A 34 3.685 -10.318 -40.172 1.00 65.22 O ATOM 340 CG2 THR A 34 5.406 -9.096 -41.347 1.00 71.24 C ATOM 0 H THR A 34 4.609 -11.766 -38.404 1.00 23.15 H new ATOM 0 HA THR A 34 6.821 -10.473 -39.868 1.00 33.41 H new ATOM 0 HB THR A 34 4.649 -8.660 -39.400 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.017 -9.783 -40.650 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.642 -8.512 -41.861 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.296 -8.484 -41.205 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.659 -9.970 -41.947 1.00 71.24 H new ATOM 348 N CYS A 35 7.605 -9.479 -37.730 1.00 73.14 N ATOM 349 CA CYS A 35 8.093 -8.803 -36.533 1.00 75.31 C ATOM 350 C CYS A 35 7.448 -7.429 -36.383 1.00 1.03 C ATOM 351 O CYS A 35 7.301 -6.691 -37.358 1.00 30.33 O ATOM 352 CB CYS A 35 9.615 -8.662 -36.585 1.00 1.31 C ATOM 353 SG CYS A 35 10.342 -7.950 -35.091 1.00 73.42 S ATOM 0 H CYS A 35 8.339 -9.796 -38.364 1.00 73.14 H new ATOM 0 HA CYS A 35 7.821 -9.409 -35.668 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.054 -9.645 -36.757 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.882 -8.039 -37.439 1.00 1.31 H new ATOM 0 HG CYS A 35 11.605 -8.252 -35.037 1.00 73.42 H new ATOM 359 N LYS A 36 7.063 -7.092 -35.157 1.00 32.33 N ATOM 360 CA LYS A 36 6.434 -5.807 -34.878 1.00 1.23 C ATOM 361 C LYS A 36 7.484 -4.730 -34.622 1.00 72.43 C ATOM 362 O LYS A 36 7.263 -3.553 -34.906 1.00 75.23 O ATOM 363 CB LYS A 36 5.502 -5.923 -33.670 1.00 33.23 C ATOM 364 CG LYS A 36 4.164 -6.564 -33.994 1.00 74.31 C ATOM 365 CD LYS A 36 3.327 -5.678 -34.902 1.00 42.52 C ATOM 366 CE LYS A 36 2.615 -6.492 -35.971 1.00 43.52 C ATOM 367 NZ LYS A 36 1.166 -6.658 -35.670 1.00 24.20 N ATOM 0 H LYS A 36 7.176 -7.692 -34.340 1.00 32.33 H new ATOM 0 HA LYS A 36 5.851 -5.520 -35.753 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.997 -6.507 -32.894 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.329 -4.929 -33.258 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.328 -7.528 -34.475 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.619 -6.758 -33.070 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.593 -5.135 -34.307 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.966 -4.933 -35.376 1.00 42.52 H new ATOM 0 HE2 LYS A 36 2.731 -6.002 -36.938 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.083 -7.473 -36.052 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 0.628 -6.686 -36.559 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.019 -7.546 -35.148 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 0.838 -5.858 -35.092 1.00 24.20 H new ATOM 381 N ARG A 37 8.628 -5.141 -34.084 1.00 23.51 N ATOM 382 CA ARG A 37 9.711 -4.212 -33.789 1.00 24.52 C ATOM 383 C ARG A 37 10.073 -3.391 -35.022 1.00 41.40 C ATOM 384 O ARG A 37 10.476 -3.937 -36.048 1.00 10.41 O ATOM 385 CB ARG A 37 10.942 -4.973 -33.291 1.00 54.40 C ATOM 386 CG ARG A 37 11.966 -4.088 -32.600 1.00 3.43 C ATOM 387 CD ARG A 37 12.754 -4.861 -31.554 1.00 15.42 C ATOM 388 NE ARG A 37 13.189 -4.006 -30.453 1.00 74.32 N ATOM 389 CZ ARG A 37 12.372 -3.552 -29.509 1.00 41.30 C ATOM 390 NH1 ARG A 37 11.085 -3.870 -29.531 1.00 71.50 N ATOM 391 NH2 ARG A 37 12.842 -2.778 -28.539 1.00 51.00 N ATOM 0 H ARG A 37 8.828 -6.112 -33.844 1.00 23.51 H new ATOM 0 HA ARG A 37 9.371 -3.532 -33.008 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.622 -5.752 -32.599 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.417 -5.472 -34.136 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.650 -3.675 -33.341 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.461 -3.246 -32.128 1.00 3.43 H new ATOM 0 HD2 ARG A 37 12.139 -5.671 -31.162 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.625 -5.320 -32.022 1.00 15.42 H new ATOM 0 HE ARG A 37 14.173 -3.743 -30.406 1.00 74.32 H new ATOM 0 HH11 ARG A 37 10.719 -4.465 -30.274 1.00 71.50 H new ATOM 0 HH12 ARG A 37 10.461 -3.520 -28.805 1.00 71.50 H new ATOM 0 HH21 ARG A 37 13.831 -2.531 -28.518 1.00 51.00 H new ATOM 0 HH22 ARG A 37 12.214 -2.430 -27.815 1.00 51.00 H new ATOM 405 N GLU A 38 9.924 -2.074 -34.914 1.00 11.22 N ATOM 406 CA GLU A 38 10.234 -1.177 -36.021 1.00 72.42 C ATOM 407 C GLU A 38 11.648 -1.419 -36.539 1.00 51.14 C ATOM 408 O GLU A 38 11.943 -1.179 -37.709 1.00 12.24 O ATOM 409 CB GLU A 38 10.082 0.282 -35.583 1.00 2.35 C ATOM 410 CG GLU A 38 9.759 1.229 -36.725 1.00 42.51 C ATOM 411 CD GLU A 38 8.455 0.886 -37.417 1.00 73.45 C ATOM 412 OE1 GLU A 38 8.471 0.030 -38.326 1.00 11.11 O ATOM 413 OE2 GLU A 38 7.416 1.475 -37.050 1.00 1.51 O ATOM 0 H GLU A 38 9.591 -1.605 -34.072 1.00 11.22 H new ATOM 0 HA GLU A 38 9.531 -1.382 -36.828 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.293 0.347 -34.834 1.00 2.35 H new ATOM 0 HB3 GLU A 38 11.005 0.607 -35.103 1.00 2.35 H new ATOM 0 HG2 GLU A 38 9.706 2.248 -36.343 1.00 42.51 H new ATOM 0 HG3 GLU A 38 10.570 1.204 -37.453 1.00 42.51 H new ATOM 420 N GLY A 39 12.521 -1.897 -35.657 1.00 41.14 N ATOM 421 CA GLY A 39 13.894 -2.163 -36.042 1.00 53.24 C ATOM 422 C GLY A 39 14.008 -3.309 -37.028 1.00 45.11 C ATOM 423 O GLY A 39 14.914 -3.333 -37.861 1.00 31.14 O ATOM 0 H GLY A 39 12.301 -2.105 -34.683 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.325 -1.264 -36.483 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.479 -2.394 -35.152 1.00 53.24 H new ATOM 427 N CYS A 40 13.088 -4.262 -36.934 1.00 64.25 N ATOM 428 CA CYS A 40 13.090 -5.419 -37.822 1.00 15.44 C ATOM 429 C CYS A 40 11.995 -5.295 -38.877 1.00 64.11 C ATOM 430 O CYS A 40 12.259 -4.935 -40.023 1.00 5.04 O ATOM 431 CB CYS A 40 12.899 -6.706 -37.019 1.00 52.50 C ATOM 432 SG CYS A 40 14.419 -7.653 -36.771 1.00 3.34 S ATOM 0 H CYS A 40 12.330 -4.256 -36.251 1.00 64.25 H new ATOM 0 HA CYS A 40 14.055 -5.456 -38.328 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.477 -6.455 -36.046 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.170 -7.336 -37.530 1.00 52.50 H new ATOM 0 HG CYS A 40 14.298 -8.822 -37.327 1.00 3.34 H new ATOM 438 N GLY A 41 10.762 -5.599 -38.481 1.00 63.34 N ATOM 439 CA GLY A 41 9.646 -5.519 -39.405 1.00 1.13 C ATOM 440 C GLY A 41 9.935 -6.201 -40.727 1.00 72.40 C ATOM 441 O GLY A 41 9.972 -5.553 -41.773 1.00 30.33 O ATOM 0 H GLY A 41 10.517 -5.899 -37.537 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.768 -5.976 -38.949 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.403 -4.472 -39.586 1.00 1.13 H new ATOM 445 N PHE A 42 10.143 -7.512 -40.681 1.00 73.22 N ATOM 446 CA PHE A 42 10.434 -8.283 -41.883 1.00 70.21 C ATOM 447 C PHE A 42 9.598 -9.559 -41.928 1.00 50.02 C ATOM 448 O PHE A 42 9.216 -10.100 -40.890 1.00 63.35 O ATOM 449 CB PHE A 42 11.922 -8.633 -41.943 1.00 1.45 C ATOM 450 CG PHE A 42 12.358 -9.584 -40.865 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.344 -9.198 -39.535 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.781 -10.865 -41.181 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.744 -10.070 -38.540 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.183 -11.743 -40.192 1.00 70.54 C ATOM 455 CZ PHE A 42 13.164 -11.345 -38.869 1.00 63.12 C ATOM 0 H PHE A 42 10.115 -8.063 -39.823 1.00 73.22 H new ATOM 0 HA PHE A 42 10.177 -7.671 -42.747 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.145 -9.072 -42.916 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.506 -7.716 -41.866 1.00 1.45 H new ATOM 0 HD1 PHE A 42 12.016 -8.203 -39.272 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.797 -11.182 -42.213 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.728 -9.756 -37.507 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.511 -12.738 -40.453 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.477 -12.029 -38.094 1.00 63.12 H new ATOM 465 N ASP A 43 9.317 -10.033 -43.137 1.00 10.15 N ATOM 466 CA ASP A 43 8.526 -11.245 -43.319 1.00 22.42 C ATOM 467 C ASP A 43 9.424 -12.476 -43.377 1.00 12.33 C ATOM 468 O ASP A 43 10.488 -12.451 -43.997 1.00 53.25 O ATOM 469 CB ASP A 43 7.689 -11.146 -44.594 1.00 53.24 C ATOM 470 CG ASP A 43 8.520 -11.331 -45.848 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.601 -10.712 -45.939 1.00 33.01 O ATOM 472 OD2 ASP A 43 8.091 -12.094 -46.739 1.00 54.03 O ATOM 0 H ASP A 43 9.625 -9.596 -44.006 1.00 10.15 H new ATOM 0 HA ASP A 43 7.858 -11.346 -42.464 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.903 -11.900 -44.568 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.197 -10.174 -44.628 1.00 53.24 H new ATOM 477 N TYR A 44 8.989 -13.550 -42.728 1.00 2.32 N ATOM 478 CA TYR A 44 9.757 -14.791 -42.705 1.00 44.10 C ATOM 479 C TYR A 44 8.859 -15.979 -42.377 1.00 75.24 C ATOM 480 O TYR A 44 7.766 -15.816 -41.832 1.00 34.10 O ATOM 481 CB TYR A 44 10.889 -14.694 -41.681 1.00 33.51 C ATOM 482 CG TYR A 44 10.428 -14.265 -40.306 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.216 -12.923 -40.013 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.206 -15.197 -39.303 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.796 -12.525 -38.758 1.00 42.45 C ATOM 486 CE2 TYR A 44 9.785 -14.808 -38.046 1.00 41.44 C ATOM 487 CZ TYR A 44 9.582 -13.471 -37.779 1.00 43.31 C ATOM 488 OH TYR A 44 9.163 -13.079 -36.527 1.00 24.35 O ATOM 0 H TYR A 44 8.110 -13.587 -42.211 1.00 2.32 H new ATOM 0 HA TYR A 44 10.185 -14.944 -43.696 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.381 -15.663 -41.604 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.635 -13.986 -42.042 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.382 -12.179 -40.778 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.365 -16.245 -39.508 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.636 -11.478 -38.546 1.00 42.45 H new ATOM 0 HE2 TYR A 44 9.616 -15.547 -37.277 1.00 41.44 H new ATOM 0 HH TYR A 44 9.058 -13.868 -35.955 1.00 24.35 H new ATOM 498 N CYS A 45 9.327 -17.177 -42.712 1.00 24.21 N ATOM 499 CA CYS A 45 8.568 -18.395 -42.454 1.00 33.24 C ATOM 500 C CYS A 45 8.746 -18.850 -41.010 1.00 42.22 C ATOM 501 O CYS A 45 9.865 -19.097 -40.558 1.00 42.24 O ATOM 502 CB CYS A 45 9.006 -19.505 -43.410 1.00 65.31 C ATOM 503 SG CYS A 45 7.638 -20.335 -44.253 1.00 72.22 S ATOM 0 H CYS A 45 10.229 -17.330 -43.163 1.00 24.21 H new ATOM 0 HA CYS A 45 7.513 -18.179 -42.620 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.677 -19.082 -44.158 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.578 -20.246 -42.852 1.00 65.31 H new ATOM 0 HG CYS A 45 6.548 -20.188 -43.560 1.00 72.22 H new ATOM 509 N THR A 46 7.635 -18.960 -40.287 1.00 45.13 N ATOM 510 CA THR A 46 7.668 -19.384 -38.893 1.00 53.23 C ATOM 511 C THR A 46 7.991 -20.868 -38.777 1.00 75.43 C ATOM 512 O THR A 46 8.226 -21.380 -37.682 1.00 12.30 O ATOM 513 CB THR A 46 6.327 -19.105 -38.189 1.00 33.02 C ATOM 514 OG1 THR A 46 6.373 -19.583 -36.840 1.00 50.32 O ATOM 515 CG2 THR A 46 5.178 -19.773 -38.930 1.00 60.34 C ATOM 0 H THR A 46 6.701 -18.761 -40.645 1.00 45.13 H new ATOM 0 HA THR A 46 8.453 -18.806 -38.406 1.00 53.23 H new ATOM 0 HB THR A 46 6.160 -18.028 -38.187 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.015 -20.321 -36.776 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.241 -19.562 -38.414 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.127 -19.386 -39.948 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.341 -20.850 -38.959 1.00 60.34 H new ATOM 523 N LYS A 47 8.004 -21.557 -39.914 1.00 73.01 N ATOM 524 CA LYS A 47 8.301 -22.984 -39.941 1.00 3.20 C ATOM 525 C LYS A 47 9.783 -23.237 -39.682 1.00 40.13 C ATOM 526 O LYS A 47 10.161 -23.743 -38.624 1.00 32.23 O ATOM 527 CB LYS A 47 7.898 -23.584 -41.290 1.00 12.33 C ATOM 528 CG LYS A 47 6.426 -23.407 -41.618 1.00 54.30 C ATOM 529 CD LYS A 47 5.571 -24.460 -40.934 1.00 42.31 C ATOM 530 CE LYS A 47 5.082 -23.984 -39.575 1.00 5.03 C ATOM 531 NZ LYS A 47 3.796 -24.629 -39.191 1.00 41.35 N ATOM 0 H LYS A 47 7.812 -21.149 -40.829 1.00 73.01 H new ATOM 0 HA LYS A 47 7.725 -23.464 -39.150 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.495 -23.122 -42.077 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.137 -24.648 -41.291 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.100 -22.414 -41.307 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.283 -23.466 -42.697 1.00 54.30 H new ATOM 0 HD2 LYS A 47 4.716 -24.702 -41.565 1.00 42.31 H new ATOM 0 HD3 LYS A 47 6.148 -25.377 -40.814 1.00 42.31 H new ATOM 0 HE2 LYS A 47 5.837 -24.203 -38.820 1.00 5.03 H new ATOM 0 HE3 LYS A 47 4.954 -22.902 -39.594 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 3.035 -23.920 -39.204 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 3.573 -25.388 -39.866 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.880 -25.029 -38.235 1.00 41.35 H new ATOM 545 N CYS A 48 10.617 -22.880 -40.652 1.00 22.31 N ATOM 546 CA CYS A 48 12.058 -23.068 -40.529 1.00 44.21 C ATOM 547 C CYS A 48 12.722 -21.817 -39.962 1.00 62.21 C ATOM 548 O CYS A 48 13.938 -21.783 -39.764 1.00 41.41 O ATOM 549 CB CYS A 48 12.667 -23.411 -41.889 1.00 21.14 C ATOM 550 SG CYS A 48 12.384 -22.158 -43.162 1.00 44.03 S ATOM 0 H CYS A 48 10.320 -22.459 -41.532 1.00 22.31 H new ATOM 0 HA CYS A 48 12.234 -23.895 -39.842 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.741 -23.555 -41.768 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.255 -24.360 -42.231 1.00 21.14 H new ATOM 0 HG CYS A 48 12.939 -22.537 -44.275 1.00 44.03 H new ATOM 556 N LEU A 49 11.919 -20.792 -39.703 1.00 50.22 N ATOM 557 CA LEU A 49 12.429 -19.538 -39.160 1.00 13.21 C ATOM 558 C LEU A 49 13.491 -18.939 -40.077 1.00 25.14 C ATOM 559 O LEU A 49 14.569 -18.553 -39.623 1.00 12.53 O ATOM 560 CB LEU A 49 13.011 -19.763 -37.764 1.00 40.10 C ATOM 561 CG LEU A 49 11.998 -19.879 -36.625 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.701 -20.197 -35.314 1.00 14.02 C ATOM 563 CD2 LEU A 49 11.188 -18.596 -36.499 1.00 44.23 C ATOM 0 H LEU A 49 10.911 -20.804 -39.860 1.00 50.22 H new ATOM 0 HA LEU A 49 11.598 -18.836 -39.091 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.610 -20.673 -37.785 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.689 -18.940 -37.538 1.00 40.10 H new ATOM 0 HG LEU A 49 11.315 -20.697 -36.855 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.963 -20.276 -34.515 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.236 -21.142 -35.408 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.408 -19.402 -35.078 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.472 -18.696 -35.683 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.858 -17.761 -36.293 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.653 -18.410 -37.430 1.00 44.23 H new ATOM 575 N CYS A 50 13.179 -18.865 -41.365 1.00 33.02 N ATOM 576 CA CYS A 50 14.107 -18.312 -42.346 1.00 23.04 C ATOM 577 C CYS A 50 13.384 -17.382 -43.315 1.00 52.34 C ATOM 578 O CYS A 50 12.194 -17.110 -43.158 1.00 11.33 O ATOM 579 CB CYS A 50 14.796 -19.437 -43.118 1.00 4.21 C ATOM 580 SG CYS A 50 15.663 -20.628 -42.070 1.00 43.42 S ATOM 0 H CYS A 50 12.291 -19.181 -41.755 1.00 33.02 H new ATOM 0 HA CYS A 50 14.861 -17.734 -41.811 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.050 -19.966 -43.711 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.508 -19.000 -43.818 1.00 4.21 H new ATOM 0 HG CYS A 50 14.855 -21.066 -41.151 1.00 43.42 H new ATOM 586 N ASN A 51 14.111 -16.897 -44.315 1.00 4.31 N ATOM 587 CA ASN A 51 13.540 -15.996 -45.309 1.00 50.42 C ATOM 588 C ASN A 51 12.264 -16.581 -45.905 1.00 63.31 C ATOM 589 O ASN A 51 12.163 -17.790 -46.117 1.00 45.33 O ATOM 590 CB ASN A 51 14.555 -15.719 -46.421 1.00 31.11 C ATOM 591 CG ASN A 51 15.687 -14.822 -45.959 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.656 -13.609 -46.166 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.694 -15.417 -45.331 1.00 73.32 N ATOM 0 H ASN A 51 15.097 -17.113 -44.459 1.00 4.31 H new ATOM 0 HA ASN A 51 13.291 -15.059 -44.812 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.966 -16.663 -46.778 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.047 -15.253 -47.265 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.485 -14.865 -44.998 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.677 -16.426 -45.182 1.00 73.32 H new ATOM 600 N TYR A 52 11.290 -15.718 -46.172 1.00 10.21 N ATOM 601 CA TYR A 52 10.020 -16.149 -46.742 1.00 3.30 C ATOM 602 C TYR A 52 10.120 -16.283 -48.258 1.00 11.34 C ATOM 603 O TYR A 52 11.002 -15.699 -48.888 1.00 43.52 O ATOM 604 CB TYR A 52 8.912 -15.159 -46.379 1.00 62.00 C ATOM 605 CG TYR A 52 7.526 -15.641 -46.742 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.823 -16.494 -45.900 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.919 -15.244 -47.927 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.557 -16.938 -46.229 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.653 -15.681 -48.263 1.00 43.41 C ATOM 610 CZ TYR A 52 4.975 -16.528 -47.411 1.00 10.14 C ATOM 611 OH TYR A 52 3.714 -16.967 -47.742 1.00 44.14 O ATOM 0 H TYR A 52 11.356 -14.714 -46.002 1.00 10.21 H new ATOM 0 HA TYR A 52 9.777 -17.126 -46.324 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.950 -14.961 -45.308 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.102 -14.212 -46.885 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.274 -16.815 -44.973 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.447 -14.582 -48.597 1.00 45.43 H new ATOM 0 HE1 TYR A 52 5.025 -17.603 -45.564 1.00 40.11 H new ATOM 0 HE2 TYR A 52 5.196 -15.361 -49.188 1.00 43.41 H new ATOM 0 HH TYR A 52 3.719 -17.316 -48.658 1.00 44.14 H new