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 26 TYR OH : rot 14:sc= 1.01 USER MOD Set 1.2: A 31 GLN : amide:sc= 0.232 K(o=1.2,f=-1.8) USER MOD Set 2.1: A 17 CYS SG : rot 74:sc= -0.333 USER MOD Set 2.2: A 22 SER OG : rot -129:sc= 0.63 USER MOD Set 2.3: A 35 CYS SG : rot 180:sc= 1.02 USER MOD Set 2.4: A 40 CYS SG : rot -116:sc= 0.548 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.0125 USER MOD Single : A 21 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.4) 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= -0.412 (180deg=-0.412) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot 38:sc= 0.205 USER MOD Single : A 46 THR OG1 : rot -28:sc= 0.916 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= -0.329 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.221 USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 15 4.394 -14.610 -32.846 1.00 1.33 N ATOM 32 CA LYS A 15 5.631 -15.354 -33.050 1.00 64.40 C ATOM 33 C LYS A 15 6.830 -14.574 -32.522 1.00 61.14 C ATOM 34 O LYS A 15 6.991 -13.390 -32.818 1.00 41.43 O ATOM 35 CB LYS A 15 5.825 -15.663 -34.537 1.00 20.11 C ATOM 36 CG LYS A 15 6.034 -17.139 -34.829 1.00 42.40 C ATOM 37 CD LYS A 15 4.841 -17.969 -34.386 1.00 32.14 C ATOM 38 CE LYS A 15 5.190 -18.859 -33.203 1.00 34.20 C ATOM 39 NZ LYS A 15 4.531 -20.191 -33.298 1.00 24.40 N ATOM 0 HA LYS A 15 5.557 -16.290 -32.496 1.00 64.40 H new ATOM 0 HB2 LYS A 15 4.953 -15.312 -35.089 1.00 20.11 H new ATOM 0 HB3 LYS A 15 6.684 -15.103 -34.907 1.00 20.11 H new ATOM 0 HG2 LYS A 15 6.200 -17.280 -35.897 1.00 42.40 H new ATOM 0 HG3 LYS A 15 6.931 -17.488 -34.318 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.017 -17.309 -34.115 1.00 32.14 H new ATOM 0 HD3 LYS A 15 4.496 -18.585 -35.217 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.271 -18.991 -33.154 1.00 34.20 H new ATOM 0 HE3 LYS A 15 4.887 -18.369 -32.278 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 4.794 -20.768 -32.474 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 3.499 -20.067 -33.319 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.840 -20.670 -34.168 1.00 24.40 H new ATOM 53 N ALA A 16 7.669 -15.244 -31.739 1.00 11.23 N ATOM 54 CA ALA A 16 8.855 -14.614 -31.173 1.00 35.12 C ATOM 55 C ALA A 16 10.009 -14.621 -32.169 1.00 51.43 C ATOM 56 O ALA A 16 10.483 -15.682 -32.578 1.00 20.24 O ATOM 57 CB ALA A 16 9.262 -15.316 -29.886 1.00 5.14 C ATOM 0 H ALA A 16 7.549 -16.224 -31.482 1.00 11.23 H new ATOM 0 HA ALA A 16 8.611 -13.576 -30.947 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.149 -14.835 -29.474 1.00 5.14 H new ATOM 0 HB2 ALA A 16 8.447 -15.254 -29.164 1.00 5.14 H new ATOM 0 HB3 ALA A 16 9.481 -16.363 -30.096 1.00 5.14 H new ATOM 63 N CYS A 17 10.457 -13.431 -32.556 1.00 62.20 N ATOM 64 CA CYS A 17 11.556 -13.301 -33.507 1.00 74.52 C ATOM 65 C CYS A 17 12.769 -14.104 -33.049 1.00 62.20 C ATOM 66 O CYS A 17 12.932 -14.377 -31.860 1.00 40.35 O ATOM 67 CB CYS A 17 11.938 -11.829 -33.677 1.00 41.25 C ATOM 68 SG CYS A 17 12.992 -11.502 -35.108 1.00 12.21 S ATOM 0 H CYS A 17 10.077 -12.544 -32.226 1.00 62.20 H new ATOM 0 HA CYS A 17 11.223 -13.696 -34.467 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.028 -11.236 -33.767 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.451 -11.491 -32.776 1.00 41.25 H new ATOM 0 HG CYS A 17 12.285 -11.584 -36.196 1.00 12.21 H new ATOM 74 N ILE A 18 13.615 -14.481 -34.001 1.00 63.34 N ATOM 75 CA ILE A 18 14.813 -15.254 -33.696 1.00 40.43 C ATOM 76 C ILE A 18 15.943 -14.349 -33.215 1.00 70.44 C ATOM 77 O ILE A 18 17.052 -14.813 -32.949 1.00 15.35 O ATOM 78 CB ILE A 18 15.295 -16.052 -34.922 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.773 -15.101 -36.021 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.183 -16.952 -35.439 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.277 -15.812 -37.258 1.00 72.43 C ATOM 0 H ILE A 18 13.493 -14.264 -34.990 1.00 63.34 H new ATOM 0 HA ILE A 18 14.546 -15.951 -32.902 1.00 40.43 H new ATOM 0 HB ILE A 18 16.134 -16.680 -34.621 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.953 -14.440 -36.301 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.569 -14.471 -35.624 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.539 -17.509 -36.305 1.00 41.20 H new ATOM 0 HG22 ILE A 18 13.886 -17.650 -34.656 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.326 -16.343 -35.727 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.599 -15.076 -37.995 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.118 -16.452 -36.992 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.477 -16.421 -37.679 1.00 72.43 H new ATOM 93 N ARG A 19 15.653 -13.057 -33.105 1.00 35.11 N ATOM 94 CA ARG A 19 16.644 -12.087 -32.655 1.00 51.21 C ATOM 95 C ARG A 19 16.458 -11.766 -31.175 1.00 31.31 C ATOM 96 O ARG A 19 17.255 -12.182 -30.334 1.00 23.30 O ATOM 97 CB ARG A 19 16.547 -10.805 -33.483 1.00 13.22 C ATOM 98 CG ARG A 19 16.733 -11.027 -34.975 1.00 53.33 C ATOM 99 CD ARG A 19 17.346 -9.809 -35.647 1.00 14.43 C ATOM 100 NE ARG A 19 18.795 -9.933 -35.789 1.00 15.31 N ATOM 101 CZ ARG A 19 19.381 -10.670 -36.725 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.647 -11.345 -37.599 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.705 -10.732 -36.789 1.00 0.44 N ATOM 0 H ARG A 19 14.740 -12.658 -33.321 1.00 35.11 H new ATOM 0 HA ARG A 19 17.633 -12.525 -32.792 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.574 -10.345 -33.311 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.300 -10.099 -33.133 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.373 -11.894 -35.138 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.770 -11.251 -35.434 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.896 -9.673 -36.630 1.00 14.43 H new ATOM 0 HD3 ARG A 19 17.114 -8.918 -35.064 1.00 14.43 H new ATOM 0 HE ARG A 19 19.389 -9.426 -35.133 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.629 -11.299 -37.553 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.100 -11.910 -38.317 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.273 -10.213 -36.119 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.155 -11.298 -37.508 1.00 0.44 H new ATOM 117 N CYS A 20 15.401 -11.023 -30.865 1.00 40.24 N ATOM 118 CA CYS A 20 15.110 -10.644 -29.487 1.00 64.12 C ATOM 119 C CYS A 20 13.738 -11.155 -29.061 1.00 61.01 C ATOM 120 O CYS A 20 13.160 -10.673 -28.087 1.00 15.34 O ATOM 121 CB CYS A 20 15.173 -9.124 -29.330 1.00 44.34 C ATOM 122 SG CYS A 20 14.254 -8.212 -30.592 1.00 71.43 S ATOM 0 H CYS A 20 14.731 -10.671 -31.549 1.00 40.24 H new ATOM 0 HA CYS A 20 15.863 -11.100 -28.844 1.00 64.12 H new ATOM 0 HB2 CYS A 20 14.785 -8.855 -28.348 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.216 -8.810 -29.358 1.00 44.34 H new ATOM 0 HG CYS A 20 14.366 -6.936 -30.373 1.00 71.43 H new ATOM 128 N ASN A 21 13.220 -12.132 -29.798 1.00 52.45 N ATOM 129 CA ASN A 21 11.914 -12.707 -29.497 1.00 43.11 C ATOM 130 C ASN A 21 10.858 -11.615 -29.361 1.00 25.21 C ATOM 131 O ASN A 21 10.317 -11.392 -28.278 1.00 11.14 O ATOM 132 CB ASN A 21 11.980 -13.531 -28.210 1.00 25.00 C ATOM 133 CG ASN A 21 12.669 -14.867 -28.414 1.00 63.52 C ATOM 134 OD1 ASN A 21 13.664 -14.962 -29.133 1.00 52.22 O ATOM 135 ND2 ASN A 21 12.141 -15.908 -27.780 1.00 70.13 N ATOM 0 H ASN A 21 13.685 -12.542 -30.608 1.00 52.45 H new ATOM 0 HA ASN A 21 11.633 -13.359 -30.324 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.511 -12.964 -27.446 1.00 25.00 H new ATOM 0 HB3 ASN A 21 10.970 -13.699 -27.837 1.00 25.00 H new ATOM 0 HD21 ASN A 21 12.561 -16.832 -27.879 1.00 70.13 H new ATOM 0 HD22 ASN A 21 11.315 -15.783 -27.194 1.00 70.13 H new ATOM 142 N SER A 22 10.568 -10.937 -30.468 1.00 72.44 N ATOM 143 CA SER A 22 9.579 -9.866 -30.472 1.00 71.51 C ATOM 144 C SER A 22 8.226 -10.378 -30.957 1.00 60.42 C ATOM 145 O SER A 22 8.124 -11.419 -31.607 1.00 13.13 O ATOM 146 CB SER A 22 10.049 -8.713 -31.360 1.00 40.32 C ATOM 147 OG SER A 22 9.007 -8.268 -32.212 1.00 55.02 O ATOM 0 H SER A 22 11.004 -11.111 -31.373 1.00 72.44 H new ATOM 0 HA SER A 22 9.466 -9.505 -29.450 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.392 -7.887 -30.737 1.00 40.32 H new ATOM 0 HB3 SER A 22 10.901 -9.035 -31.959 1.00 40.32 H new ATOM 0 HG SER A 22 9.333 -8.229 -33.135 1.00 55.02 H new ATOM 153 N PRO A 23 7.161 -9.630 -30.633 1.00 72.43 N ATOM 154 CA PRO A 23 5.794 -9.987 -31.026 1.00 15.11 C ATOM 155 C PRO A 23 5.565 -9.840 -32.526 1.00 53.44 C ATOM 156 O PRO A 23 5.186 -8.771 -33.004 1.00 32.33 O ATOM 157 CB PRO A 23 4.930 -8.988 -30.252 1.00 14.23 C ATOM 158 CG PRO A 23 5.822 -7.818 -30.019 1.00 55.40 C ATOM 159 CD PRO A 23 7.208 -8.378 -29.860 1.00 62.45 C ATOM 0 HA PRO A 23 5.565 -11.030 -30.805 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.045 -8.704 -30.822 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.580 -9.413 -29.311 1.00 14.23 H new ATOM 0 HG2 PRO A 23 5.777 -7.120 -30.855 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.519 -7.268 -29.128 1.00 55.40 H new ATOM 0 HD2 PRO A 23 7.964 -7.695 -30.247 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.450 -8.561 -28.813 1.00 62.45 H new ATOM 167 N ALA A 24 5.797 -10.921 -33.264 1.00 62.21 N ATOM 168 CA ALA A 24 5.613 -10.912 -34.710 1.00 41.21 C ATOM 169 C ALA A 24 4.258 -11.497 -35.095 1.00 65.22 C ATOM 170 O ALA A 24 3.863 -12.554 -34.601 1.00 50.24 O ATOM 171 CB ALA A 24 6.735 -11.683 -35.390 1.00 33.23 C ATOM 0 H ALA A 24 6.113 -11.814 -32.884 1.00 62.21 H new ATOM 0 HA ALA A 24 5.642 -9.876 -35.048 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.585 -11.668 -36.469 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.692 -11.220 -35.150 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.733 -12.715 -35.038 1.00 33.23 H new ATOM 177 N LYS A 25 3.548 -10.803 -35.978 1.00 1.21 N ATOM 178 CA LYS A 25 2.237 -11.253 -36.430 1.00 31.24 C ATOM 179 C LYS A 25 2.327 -12.634 -37.071 1.00 23.15 C ATOM 180 O LYS A 25 2.754 -12.770 -38.217 1.00 34.45 O ATOM 181 CB LYS A 25 1.648 -10.253 -37.428 1.00 11.43 C ATOM 182 CG LYS A 25 0.381 -10.745 -38.106 1.00 64.31 C ATOM 183 CD LYS A 25 -0.688 -11.113 -37.091 1.00 22.54 C ATOM 184 CE LYS A 25 -1.100 -9.910 -36.256 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.242 -10.226 -35.353 1.00 72.30 N ATOM 0 H LYS A 25 3.859 -9.926 -36.395 1.00 1.21 H new ATOM 0 HA LYS A 25 1.583 -11.317 -35.560 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.433 -9.319 -36.909 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.395 -10.030 -38.190 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.000 -9.971 -38.773 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.611 -11.613 -38.724 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.560 -11.514 -37.608 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.315 -11.901 -36.437 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.251 -9.572 -35.662 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -1.376 -9.087 -36.916 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.493 -9.381 -34.801 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -3.061 -10.524 -35.920 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.971 -10.994 -34.706 1.00 72.30 H new ATOM 199 N TYR A 26 1.921 -13.655 -36.324 1.00 14.54 N ATOM 200 CA TYR A 26 1.956 -15.026 -36.819 1.00 5.43 C ATOM 201 C TYR A 26 0.721 -15.334 -37.660 1.00 41.45 C ATOM 202 O TYR A 26 -0.410 -15.121 -37.223 1.00 13.24 O ATOM 203 CB TYR A 26 2.051 -16.010 -35.652 1.00 74.34 C ATOM 204 CG TYR A 26 1.788 -17.445 -36.047 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.334 -17.978 -37.209 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.995 -18.269 -35.259 1.00 32.24 C ATOM 207 CE1 TYR A 26 2.096 -19.289 -37.574 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.753 -19.582 -35.615 1.00 1.42 C ATOM 209 CZ TYR A 26 1.305 -20.087 -36.774 1.00 31.42 C ATOM 210 OH TYR A 26 1.067 -21.393 -37.134 1.00 2.15 O ATOM 0 H TYR A 26 1.564 -13.559 -35.373 1.00 14.54 H new ATOM 0 HA TYR A 26 2.838 -15.135 -37.450 1.00 5.43 H new ATOM 0 HB2 TYR A 26 3.044 -15.940 -35.209 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.337 -15.717 -34.882 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.955 -17.357 -37.837 1.00 43.44 H new ATOM 0 HD2 TYR A 26 0.560 -17.877 -34.352 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.527 -19.687 -38.481 1.00 11.23 H new ATOM 0 HE2 TYR A 26 0.135 -20.209 -34.989 1.00 1.42 H new ATOM 0 HH TYR A 26 1.694 -21.657 -37.839 1.00 2.15 H new ATOM 220 N ASP A 27 0.947 -15.836 -38.869 1.00 73.02 N ATOM 221 CA ASP A 27 -0.147 -16.176 -39.772 1.00 4.15 C ATOM 222 C ASP A 27 -0.111 -17.657 -40.136 1.00 35.32 C ATOM 223 O ASP A 27 0.638 -18.071 -41.021 1.00 41.34 O ATOM 224 CB ASP A 27 -0.072 -15.324 -41.041 1.00 31.34 C ATOM 225 CG ASP A 27 -1.184 -14.297 -41.115 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.012 -13.195 -40.554 1.00 1.34 O ATOM 227 OD2 ASP A 27 -2.228 -14.596 -41.733 1.00 24.34 O ATOM 0 H ASP A 27 1.877 -16.017 -39.246 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.086 -15.969 -39.259 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.891 -14.815 -41.077 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.123 -15.974 -41.915 1.00 31.34 H new ATOM 232 N CYS A 28 -0.925 -18.449 -39.447 1.00 72.43 N ATOM 233 CA CYS A 28 -0.985 -19.885 -39.696 1.00 42.21 C ATOM 234 C CYS A 28 -1.388 -20.170 -41.139 1.00 42.24 C ATOM 235 O CYS A 28 -1.127 -21.252 -41.665 1.00 13.44 O ATOM 236 CB CYS A 28 -1.974 -20.549 -38.737 1.00 63.42 C ATOM 237 SG CYS A 28 -3.687 -20.013 -38.955 1.00 43.22 S ATOM 0 H CYS A 28 -1.552 -18.122 -38.712 1.00 72.43 H new ATOM 0 HA CYS A 28 0.009 -20.300 -39.527 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -1.923 -21.630 -38.870 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.667 -20.339 -37.712 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.447 -20.631 -38.101 1.00 43.22 H new ATOM 243 N TYR A 29 -2.027 -19.193 -41.773 1.00 21.53 N ATOM 244 CA TYR A 29 -2.470 -19.341 -43.154 1.00 33.20 C ATOM 245 C TYR A 29 -1.326 -19.810 -44.047 1.00 53.22 C ATOM 246 O TYR A 29 -1.465 -20.775 -44.800 1.00 74.22 O ATOM 247 CB TYR A 29 -3.029 -18.016 -43.677 1.00 74.22 C ATOM 248 CG TYR A 29 -4.441 -18.121 -44.206 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.533 -18.033 -43.351 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.684 -18.309 -45.561 1.00 41.51 C ATOM 251 CE1 TYR A 29 -6.825 -18.129 -43.831 1.00 1.15 C ATOM 252 CE2 TYR A 29 -5.973 -18.405 -46.050 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.040 -18.314 -45.180 1.00 14.31 C ATOM 254 OH TYR A 29 -8.325 -18.411 -45.663 1.00 20.23 O ATOM 0 H TYR A 29 -2.250 -18.291 -41.353 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.257 -20.095 -43.177 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.005 -17.279 -42.874 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.380 -17.645 -44.470 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.369 -17.887 -42.294 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -3.851 -18.381 -46.244 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.662 -18.059 -43.153 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.144 -18.550 -47.106 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.301 -18.539 -46.634 1.00 20.23 H new ATOM 264 N LEU A 30 -0.193 -19.121 -43.957 1.00 4.24 N ATOM 265 CA LEU A 30 0.978 -19.466 -44.755 1.00 14.30 C ATOM 266 C LEU A 30 2.177 -19.766 -43.861 1.00 30.32 C ATOM 267 O LEU A 30 3.314 -19.816 -44.329 1.00 44.31 O ATOM 268 CB LEU A 30 1.317 -18.327 -45.718 1.00 14.34 C ATOM 269 CG LEU A 30 0.180 -17.853 -46.623 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.691 -16.841 -47.637 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.469 -19.035 -47.328 1.00 31.10 C ATOM 0 H LEU A 30 -0.061 -18.320 -43.339 1.00 4.24 H new ATOM 0 HA LEU A 30 0.744 -20.362 -45.330 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.668 -17.476 -45.134 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.147 -18.646 -46.348 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.573 -17.367 -46.003 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.132 -16.515 -48.272 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.108 -15.981 -47.114 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.464 -17.301 -48.252 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.276 -18.679 -47.968 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.275 -19.550 -47.936 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.872 -19.725 -46.586 1.00 31.10 H new ATOM 283 N GLN A 31 1.914 -19.965 -42.573 1.00 30.13 N ATOM 284 CA GLN A 31 2.972 -20.261 -41.615 1.00 62.14 C ATOM 285 C GLN A 31 4.096 -19.235 -41.711 1.00 23.35 C ATOM 286 O GLN A 31 5.271 -19.593 -41.792 1.00 45.25 O ATOM 287 CB GLN A 31 3.526 -21.667 -41.853 1.00 64.41 C ATOM 288 CG GLN A 31 2.534 -22.774 -41.537 1.00 15.13 C ATOM 289 CD GLN A 31 2.036 -22.720 -40.106 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.748 -22.277 -39.205 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.806 -23.173 -39.889 1.00 32.40 N ATOM 0 H GLN A 31 0.978 -19.927 -42.170 1.00 30.13 H new ATOM 0 HA GLN A 31 2.545 -20.212 -40.613 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.836 -21.755 -42.894 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.418 -21.805 -41.242 1.00 64.41 H new ATOM 0 HG2 GLN A 31 1.685 -22.700 -42.216 1.00 15.13 H new ATOM 0 HG3 GLN A 31 3.004 -23.741 -41.718 1.00 15.13 H new ATOM 0 HE21 GLN A 31 0.250 -23.532 -40.665 1.00 32.40 H new ATOM 0 HE22 GLN A 31 0.417 -23.162 -38.946 1.00 32.40 H new ATOM 300 N ARG A 32 3.727 -17.958 -41.702 1.00 62.41 N ATOM 301 CA ARG A 32 4.705 -16.880 -41.790 1.00 24.12 C ATOM 302 C ARG A 32 4.575 -15.930 -40.603 1.00 22.40 C ATOM 303 O ARG A 32 3.517 -15.838 -39.982 1.00 34.44 O ATOM 304 CB ARG A 32 4.527 -16.107 -43.097 1.00 34.23 C ATOM 305 CG ARG A 32 3.321 -15.181 -43.098 1.00 2.22 C ATOM 306 CD ARG A 32 2.882 -14.839 -44.513 1.00 13.30 C ATOM 307 NE ARG A 32 3.915 -14.113 -45.246 1.00 43.31 N ATOM 308 CZ ARG A 32 4.122 -12.807 -45.125 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.371 -12.087 -44.304 1.00 74.14 N ATOM 310 NH2 ARG A 32 5.082 -12.218 -45.827 1.00 70.13 N ATOM 0 H ARG A 32 2.759 -17.645 -41.635 1.00 62.41 H new ATOM 0 HA ARG A 32 5.700 -17.324 -41.771 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.425 -15.520 -43.287 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.430 -16.817 -43.919 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.497 -15.655 -42.565 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.564 -14.265 -42.560 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.635 -15.756 -45.048 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.974 -14.238 -44.475 1.00 13.30 H new ATOM 0 HE ARG A 32 4.511 -14.638 -45.886 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.632 -12.536 -43.763 1.00 74.14 H new ATOM 0 HH12 ARG A 32 3.532 -11.084 -44.213 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.662 -12.769 -46.460 1.00 70.13 H new ATOM 0 HH22 ARG A 32 5.240 -11.215 -45.733 1.00 70.13 H new ATOM 324 N ALA A 33 5.660 -15.227 -40.292 1.00 72.40 N ATOM 325 CA ALA A 33 5.667 -14.284 -39.181 1.00 21.14 C ATOM 326 C ALA A 33 6.312 -12.963 -39.587 1.00 52.21 C ATOM 327 O ALA A 33 7.300 -12.942 -40.321 1.00 45.10 O ATOM 328 CB ALA A 33 6.392 -14.883 -37.985 1.00 72.44 C ATOM 0 H ALA A 33 6.545 -15.293 -40.794 1.00 72.40 H new ATOM 0 HA ALA A 33 4.633 -14.082 -38.901 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.390 -14.168 -37.162 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.886 -15.797 -37.673 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.421 -15.114 -38.262 1.00 72.44 H new ATOM 334 N THR A 34 5.746 -11.861 -39.104 1.00 23.15 N ATOM 335 CA THR A 34 6.265 -10.536 -39.418 1.00 33.41 C ATOM 336 C THR A 34 6.576 -9.752 -38.148 1.00 5.30 C ATOM 337 O THR A 34 5.669 -9.291 -37.453 1.00 54.04 O ATOM 338 CB THR A 34 5.268 -9.730 -40.273 1.00 43.13 C ATOM 339 OG1 THR A 34 4.044 -10.459 -40.415 1.00 65.22 O ATOM 340 CG2 THR A 34 5.850 -9.434 -41.647 1.00 71.24 C ATOM 0 H THR A 34 4.928 -11.860 -38.494 1.00 23.15 H new ATOM 0 HA THR A 34 7.184 -10.683 -39.986 1.00 33.41 H new ATOM 0 HB THR A 34 5.071 -8.784 -39.768 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.415 -9.940 -40.958 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.129 -8.864 -42.233 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.766 -8.854 -41.537 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.073 -10.371 -42.157 1.00 71.24 H new ATOM 348 N CYS A 35 7.862 -9.604 -37.850 1.00 73.14 N ATOM 349 CA CYS A 35 8.292 -8.876 -36.662 1.00 75.31 C ATOM 350 C CYS A 35 7.666 -7.485 -36.620 1.00 1.03 C ATOM 351 O CYS A 35 7.707 -6.744 -37.602 1.00 30.33 O ATOM 352 CB CYS A 35 9.817 -8.763 -36.632 1.00 1.31 C ATOM 353 SG CYS A 35 10.492 -8.305 -35.018 1.00 73.42 S ATOM 0 H CYS A 35 8.625 -9.978 -38.414 1.00 73.14 H new ATOM 0 HA CYS A 35 7.959 -9.431 -35.785 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.247 -9.717 -36.936 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.130 -8.023 -37.368 1.00 1.31 H new ATOM 0 HG CYS A 35 11.788 -8.237 -35.093 1.00 73.42 H new ATOM 359 N LYS A 36 7.086 -7.138 -35.476 1.00 32.33 N ATOM 360 CA LYS A 36 6.450 -5.837 -35.305 1.00 1.23 C ATOM 361 C LYS A 36 7.410 -4.844 -34.657 1.00 72.43 C ATOM 362 O LYS A 36 6.996 -3.983 -33.880 1.00 75.23 O ATOM 363 CB LYS A 36 5.187 -5.972 -34.452 1.00 33.23 C ATOM 364 CG LYS A 36 4.103 -6.816 -35.100 1.00 74.31 C ATOM 365 CD LYS A 36 3.464 -6.096 -36.276 1.00 42.52 C ATOM 366 CE LYS A 36 2.803 -7.074 -37.236 1.00 43.52 C ATOM 367 NZ LYS A 36 1.332 -6.857 -37.322 1.00 24.20 N ATOM 0 H LYS A 36 7.043 -7.740 -34.653 1.00 32.33 H new ATOM 0 HA LYS A 36 6.177 -5.461 -36.291 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.453 -6.412 -33.491 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.789 -4.978 -34.248 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.529 -7.760 -35.438 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.339 -7.058 -34.361 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.722 -5.386 -35.910 1.00 42.52 H new ATOM 0 HD3 LYS A 36 4.222 -5.520 -36.807 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.245 -6.966 -38.227 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.001 -8.095 -36.909 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 0.918 -7.542 -37.986 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 0.907 -6.985 -36.382 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.143 -5.891 -37.659 1.00 24.20 H new ATOM 381 N ARG A 37 8.692 -4.969 -34.982 1.00 23.51 N ATOM 382 CA ARG A 37 9.710 -4.082 -34.431 1.00 24.52 C ATOM 383 C ARG A 37 10.253 -3.144 -35.506 1.00 41.40 C ATOM 384 O ARG A 37 10.486 -3.556 -36.641 1.00 10.41 O ATOM 385 CB ARG A 37 10.854 -4.897 -33.825 1.00 54.40 C ATOM 386 CG ARG A 37 11.695 -4.118 -32.828 1.00 3.43 C ATOM 387 CD ARG A 37 11.976 -4.936 -31.577 1.00 15.42 C ATOM 388 NE ARG A 37 12.339 -4.093 -30.441 1.00 74.32 N ATOM 389 CZ ARG A 37 12.469 -4.548 -29.200 1.00 41.30 C ATOM 390 NH1 ARG A 37 12.267 -5.831 -28.936 1.00 71.50 N ATOM 391 NH2 ARG A 37 12.802 -3.718 -28.220 1.00 51.00 N ATOM 0 H ARG A 37 9.051 -5.676 -35.624 1.00 23.51 H new ATOM 0 HA ARG A 37 9.247 -3.481 -33.648 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.440 -5.776 -33.330 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.498 -5.257 -34.628 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.637 -3.828 -33.293 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.178 -3.198 -32.554 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.095 -5.525 -31.324 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.783 -5.640 -31.778 1.00 15.42 H new ATOM 0 HE ARG A 37 12.502 -3.100 -30.610 1.00 74.32 H new ATOM 0 HH11 ARG A 37 12.011 -6.472 -29.687 1.00 71.50 H new ATOM 0 HH12 ARG A 37 12.368 -6.177 -27.982 1.00 71.50 H new ATOM 0 HH21 ARG A 37 12.958 -2.730 -28.419 1.00 51.00 H new ATOM 0 HH22 ARG A 37 12.902 -4.068 -27.267 1.00 51.00 H new ATOM 405 N GLU A 38 10.451 -1.882 -35.138 1.00 11.22 N ATOM 406 CA GLU A 38 10.964 -0.887 -36.071 1.00 72.42 C ATOM 407 C GLU A 38 12.417 -1.181 -36.435 1.00 51.14 C ATOM 408 O GLU A 38 12.964 -0.598 -37.371 1.00 12.24 O ATOM 409 CB GLU A 38 10.853 0.515 -35.468 1.00 2.35 C ATOM 410 CG GLU A 38 10.514 1.591 -36.487 1.00 42.51 C ATOM 411 CD GLU A 38 10.333 2.957 -35.855 1.00 73.45 C ATOM 412 OE1 GLU A 38 11.262 3.414 -35.156 1.00 1.51 O ATOM 413 OE2 GLU A 38 9.264 3.569 -36.059 1.00 11.11 O ATOM 0 H GLU A 38 10.264 -1.525 -34.201 1.00 11.22 H new ATOM 0 HA GLU A 38 10.363 -0.934 -36.979 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.088 0.508 -34.692 1.00 2.35 H new ATOM 0 HB3 GLU A 38 11.796 0.769 -34.984 1.00 2.35 H new ATOM 0 HG2 GLU A 38 11.307 1.642 -37.233 1.00 42.51 H new ATOM 0 HG3 GLU A 38 9.600 1.314 -37.012 1.00 42.51 H new ATOM 420 N GLY A 39 13.036 -2.090 -35.688 1.00 41.14 N ATOM 421 CA GLY A 39 14.419 -2.446 -35.947 1.00 53.24 C ATOM 422 C GLY A 39 14.547 -3.668 -36.835 1.00 45.11 C ATOM 423 O GLY A 39 15.630 -3.966 -37.339 1.00 31.14 O ATOM 0 H GLY A 39 12.605 -2.586 -34.908 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.926 -1.604 -36.418 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.926 -2.634 -35.001 1.00 53.24 H new ATOM 427 N CYS A 40 13.440 -4.377 -37.024 1.00 64.25 N ATOM 428 CA CYS A 40 13.433 -5.576 -37.856 1.00 15.44 C ATOM 429 C CYS A 40 12.406 -5.455 -38.976 1.00 64.11 C ATOM 430 O CYS A 40 12.750 -5.151 -40.118 1.00 5.04 O ATOM 431 CB CYS A 40 13.134 -6.811 -37.004 1.00 52.50 C ATOM 432 SG CYS A 40 14.593 -7.795 -36.592 1.00 3.34 S ATOM 0 H CYS A 40 12.536 -4.143 -36.613 1.00 64.25 H new ATOM 0 HA CYS A 40 14.421 -5.683 -38.304 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.651 -6.493 -36.080 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.422 -7.442 -37.536 1.00 52.50 H new ATOM 0 HG CYS A 40 14.490 -8.972 -37.135 1.00 3.34 H new ATOM 438 N GLY A 41 11.142 -5.696 -38.642 1.00 63.34 N ATOM 439 CA GLY A 41 10.084 -5.611 -39.632 1.00 1.13 C ATOM 440 C GLY A 41 10.414 -6.370 -40.901 1.00 72.40 C ATOM 441 O GLY A 41 10.536 -5.778 -41.974 1.00 30.33 O ATOM 0 H GLY A 41 10.832 -5.949 -37.704 1.00 63.34 H new ATOM 0 HA2 GLY A 41 9.161 -6.005 -39.207 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.902 -4.564 -39.876 1.00 1.13 H new ATOM 445 N PHE A 42 10.562 -7.685 -40.781 1.00 73.22 N ATOM 446 CA PHE A 42 10.884 -8.527 -41.928 1.00 70.21 C ATOM 447 C PHE A 42 10.002 -9.772 -41.953 1.00 50.02 C ATOM 448 O PHE A 42 9.547 -10.244 -40.911 1.00 63.35 O ATOM 449 CB PHE A 42 12.359 -8.933 -41.891 1.00 1.45 C ATOM 450 CG PHE A 42 12.702 -9.842 -40.746 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.624 -9.391 -39.439 1.00 43.14 C ATOM 452 CD2 PHE A 42 13.104 -11.148 -40.978 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.939 -10.225 -38.383 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.420 -11.986 -39.926 1.00 1.23 C ATOM 455 CZ PHE A 42 13.338 -11.524 -38.627 1.00 63.12 C ATOM 0 H PHE A 42 10.464 -8.191 -39.901 1.00 73.22 H new ATOM 0 HA PHE A 42 10.695 -7.952 -42.834 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.615 -9.429 -42.827 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.973 -8.035 -41.828 1.00 1.45 H new ATOM 0 HD1 PHE A 42 12.313 -8.375 -39.243 1.00 43.14 H new ATOM 0 HD2 PHE A 42 13.171 -11.514 -41.992 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.873 -9.861 -37.368 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.731 -13.002 -40.119 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.586 -12.178 -37.804 1.00 63.12 H new ATOM 465 N ASP A 43 9.766 -10.298 -43.149 1.00 10.15 N ATOM 466 CA ASP A 43 8.939 -11.488 -43.312 1.00 22.42 C ATOM 467 C ASP A 43 9.793 -12.752 -43.274 1.00 12.33 C ATOM 468 O ASP A 43 10.900 -12.782 -43.813 1.00 53.25 O ATOM 469 CB ASP A 43 8.163 -11.421 -44.628 1.00 53.24 C ATOM 470 CG ASP A 43 9.066 -11.551 -45.839 1.00 30.14 C ATOM 471 OD1 ASP A 43 10.198 -11.026 -45.794 1.00 33.01 O ATOM 472 OD2 ASP A 43 8.640 -12.177 -46.833 1.00 54.03 O ATOM 0 H ASP A 43 10.136 -9.919 -44.021 1.00 10.15 H new ATOM 0 HA ASP A 43 8.231 -11.524 -42.484 1.00 22.42 H new ATOM 0 HB2 ASP A 43 7.417 -12.215 -44.648 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.623 -10.476 -44.681 1.00 53.24 H new ATOM 477 N TYR A 44 9.272 -13.792 -42.634 1.00 2.32 N ATOM 478 CA TYR A 44 9.988 -15.058 -42.523 1.00 44.10 C ATOM 479 C TYR A 44 9.036 -16.192 -42.155 1.00 75.24 C ATOM 480 O TYR A 44 8.010 -15.971 -41.511 1.00 34.10 O ATOM 481 CB TYR A 44 11.099 -14.949 -41.476 1.00 33.51 C ATOM 482 CG TYR A 44 10.618 -14.450 -40.132 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.425 -13.093 -39.902 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.357 -15.334 -39.093 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.987 -12.632 -38.676 1.00 42.45 C ATOM 486 CE2 TYR A 44 9.916 -14.883 -37.864 1.00 41.44 C ATOM 487 CZ TYR A 44 9.733 -13.531 -37.660 1.00 43.31 C ATOM 488 OH TYR A 44 9.296 -13.077 -36.437 1.00 24.35 O ATOM 0 H TYR A 44 8.357 -13.784 -42.184 1.00 2.32 H new ATOM 0 HA TYR A 44 10.432 -15.282 -43.493 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.562 -15.927 -41.346 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.873 -14.277 -41.848 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.621 -12.387 -40.695 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.501 -16.393 -39.249 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.844 -11.574 -38.513 1.00 42.45 H new ATOM 0 HE2 TYR A 44 9.716 -15.585 -37.068 1.00 41.44 H new ATOM 0 HH TYR A 44 9.164 -13.838 -35.834 1.00 24.35 H new ATOM 498 N CYS A 45 9.385 -17.405 -42.567 1.00 24.21 N ATOM 499 CA CYS A 45 8.563 -18.576 -42.282 1.00 33.24 C ATOM 500 C CYS A 45 8.700 -18.994 -40.822 1.00 42.22 C ATOM 501 O CYS A 45 9.809 -19.097 -40.296 1.00 42.24 O ATOM 502 CB CYS A 45 8.955 -19.736 -43.198 1.00 65.31 C ATOM 503 SG CYS A 45 7.696 -20.172 -44.419 1.00 72.22 S ATOM 0 H CYS A 45 10.232 -17.604 -43.100 1.00 24.21 H new ATOM 0 HA CYS A 45 7.522 -18.313 -42.469 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.877 -19.477 -43.719 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.170 -20.612 -42.585 1.00 65.31 H new ATOM 0 HG CYS A 45 7.130 -19.090 -44.864 1.00 72.22 H new ATOM 509 N THR A 46 7.566 -19.233 -40.171 1.00 45.13 N ATOM 510 CA THR A 46 7.560 -19.638 -38.771 1.00 53.23 C ATOM 511 C THR A 46 7.876 -21.122 -38.626 1.00 75.43 C ATOM 512 O THR A 46 7.974 -21.641 -37.514 1.00 12.30 O ATOM 513 CB THR A 46 6.200 -19.347 -38.108 1.00 33.02 C ATOM 514 OG1 THR A 46 6.207 -19.809 -36.753 1.00 50.32 O ATOM 515 CG2 THR A 46 5.070 -20.019 -38.873 1.00 60.34 C ATOM 0 H THR A 46 6.640 -19.153 -40.591 1.00 45.13 H new ATOM 0 HA THR A 46 8.333 -19.055 -38.270 1.00 53.23 H new ATOM 0 HB THR A 46 6.036 -18.269 -38.123 1.00 33.02 H new ATOM 0 HG1 THR A 46 6.823 -20.567 -36.669 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.120 -19.799 -38.386 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.049 -19.643 -39.896 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.230 -21.097 -38.886 1.00 60.34 H new ATOM 523 N LYS A 47 8.035 -21.802 -39.757 1.00 73.01 N ATOM 524 CA LYS A 47 8.341 -23.227 -39.757 1.00 3.20 C ATOM 525 C LYS A 47 9.840 -23.461 -39.595 1.00 40.13 C ATOM 526 O LYS A 47 10.268 -24.244 -38.747 1.00 32.23 O ATOM 527 CB LYS A 47 7.850 -23.875 -41.053 1.00 12.33 C ATOM 528 CG LYS A 47 6.398 -23.568 -41.374 1.00 54.30 C ATOM 529 CD LYS A 47 5.459 -24.170 -40.341 1.00 42.31 C ATOM 530 CE LYS A 47 4.923 -25.519 -40.795 1.00 5.03 C ATOM 531 NZ LYS A 47 4.352 -26.298 -39.661 1.00 41.35 N ATOM 0 H LYS A 47 7.957 -21.388 -40.686 1.00 73.01 H new ATOM 0 HA LYS A 47 7.826 -23.684 -38.912 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.475 -23.536 -41.879 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.977 -24.955 -40.980 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.253 -22.488 -41.413 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.152 -23.958 -42.362 1.00 54.30 H new ATOM 0 HD2 LYS A 47 5.985 -24.286 -39.393 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.628 -23.488 -40.162 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.156 -25.368 -41.555 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.726 -26.091 -41.261 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 3.997 -27.211 -40.011 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 5.090 -26.464 -38.947 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.569 -25.764 -39.232 1.00 41.35 H new ATOM 545 N CYS A 48 10.632 -22.776 -40.413 1.00 22.31 N ATOM 546 CA CYS A 48 12.084 -22.909 -40.359 1.00 44.21 C ATOM 547 C CYS A 48 12.727 -21.636 -39.820 1.00 62.21 C ATOM 548 O CYS A 48 13.952 -21.532 -39.741 1.00 41.41 O ATOM 549 CB CYS A 48 12.639 -23.227 -41.749 1.00 21.14 C ATOM 550 SG CYS A 48 12.161 -22.038 -43.024 1.00 44.03 S ATOM 0 H CYS A 48 10.294 -22.124 -41.121 1.00 22.31 H new ATOM 0 HA CYS A 48 12.325 -23.729 -39.683 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.727 -23.267 -41.694 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.299 -24.219 -42.046 1.00 21.14 H new ATOM 0 HG CYS A 48 12.680 -22.391 -44.163 1.00 44.03 H new ATOM 556 N LEU A 49 11.894 -20.669 -39.451 1.00 50.22 N ATOM 557 CA LEU A 49 12.381 -19.401 -38.921 1.00 13.21 C ATOM 558 C LEU A 49 13.430 -18.790 -39.845 1.00 25.14 C ATOM 559 O LEU A 49 14.342 -18.097 -39.393 1.00 12.53 O ATOM 560 CB LEU A 49 12.972 -19.603 -37.524 1.00 40.10 C ATOM 561 CG LEU A 49 11.965 -19.718 -36.379 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.682 -19.945 -35.058 1.00 14.02 C ATOM 563 CD2 LEU A 49 11.094 -18.471 -36.308 1.00 44.23 C ATOM 0 H LEU A 49 10.878 -20.739 -39.509 1.00 50.22 H new ATOM 0 HA LEU A 49 11.537 -18.715 -38.857 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.582 -20.506 -37.537 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.641 -18.769 -37.310 1.00 40.10 H new ATOM 0 HG LEU A 49 11.322 -20.577 -36.571 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.949 -20.024 -34.255 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.262 -20.866 -35.112 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.350 -19.107 -34.858 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.383 -18.570 -35.488 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.723 -17.597 -36.140 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.551 -18.352 -37.246 1.00 44.23 H new ATOM 575 N CYS A 50 13.292 -19.050 -41.140 1.00 33.02 N ATOM 576 CA CYS A 50 14.226 -18.525 -42.129 1.00 23.04 C ATOM 577 C CYS A 50 13.509 -17.624 -43.130 1.00 52.34 C ATOM 578 O CYS A 50 12.327 -17.324 -42.974 1.00 11.33 O ATOM 579 CB CYS A 50 14.922 -19.671 -42.864 1.00 4.21 C ATOM 580 SG CYS A 50 16.715 -19.715 -42.635 1.00 43.42 S ATOM 0 H CYS A 50 12.542 -19.621 -41.530 1.00 33.02 H new ATOM 0 HA CYS A 50 14.975 -17.932 -41.605 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.500 -20.616 -42.523 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.705 -19.590 -43.929 1.00 4.21 H new ATOM 0 HG CYS A 50 17.212 -20.720 -43.293 1.00 43.42 H new ATOM 586 N ASN A 51 14.235 -17.194 -44.157 1.00 4.31 N ATOM 587 CA ASN A 51 13.669 -16.325 -45.183 1.00 50.42 C ATOM 588 C ASN A 51 12.370 -16.907 -45.732 1.00 63.31 C ATOM 589 O ASN A 51 12.269 -18.110 -45.974 1.00 45.33 O ATOM 590 CB ASN A 51 14.672 -16.124 -46.321 1.00 31.11 C ATOM 591 CG ASN A 51 15.663 -15.014 -46.029 1.00 63.22 C ATOM 592 OD1 ASN A 51 16.207 -15.010 -44.818 1.00 61.02 O flip ATOM 593 ND2 ASN A 51 15.935 -14.170 -46.883 1.00 73.32 N flip ATOM 0 H ASN A 51 15.216 -17.433 -44.301 1.00 4.31 H new ATOM 0 HA ASN A 51 13.450 -15.360 -44.726 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.213 -17.054 -46.493 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.133 -15.894 -47.240 1.00 31.11 H new ATOM 0 HD21 ASN A 51 15.492 -14.212 -47.801 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.603 -13.429 -46.673 1.00 73.32 H new ATOM 600 N TYR A 52 11.378 -16.045 -45.927 1.00 10.21 N ATOM 601 CA TYR A 52 10.085 -16.472 -46.446 1.00 3.30 C ATOM 602 C TYR A 52 10.096 -16.515 -47.971 1.00 11.34 C ATOM 603 O TYR A 52 10.756 -15.704 -48.621 1.00 43.52 O ATOM 604 CB TYR A 52 8.981 -15.532 -45.959 1.00 62.00 C ATOM 605 CG TYR A 52 7.595 -15.944 -46.404 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.899 -16.945 -45.736 1.00 45.43 C ATOM 607 CD2 TYR A 52 6.982 -15.333 -47.491 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.634 -17.325 -46.139 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.717 -15.706 -47.899 1.00 40.11 C ATOM 610 CZ TYR A 52 5.046 -16.702 -47.221 1.00 10.14 C ATOM 611 OH TYR A 52 3.786 -17.077 -47.625 1.00 44.14 O ATOM 0 H TYR A 52 11.445 -15.046 -45.733 1.00 10.21 H new ATOM 0 HA TYR A 52 9.887 -17.477 -46.074 1.00 3.30 H new ATOM 0 HB2 TYR A 52 9.006 -15.489 -44.870 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.186 -14.525 -46.323 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.355 -17.434 -44.888 1.00 45.43 H new ATOM 0 HD2 TYR A 52 7.504 -14.553 -48.026 1.00 40.52 H new ATOM 0 HE1 TYR A 52 5.108 -18.106 -45.610 1.00 43.41 H new ATOM 0 HE2 TYR A 52 5.255 -15.220 -48.745 1.00 40.11 H new ATOM 0 HH TYR A 52 3.518 -16.540 -48.400 1.00 44.14 H new