USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 349 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 53 HIS : no HD1:sc= -0.838 X(o=-0.44,f=-0.26) USER MOD Set 1.2: A 58 CYS SG : rot 32:sc= 0.395 USER MOD Set 2.1: A 15 LYS NZ :NH3+ -158:sc= 0.011 (180deg=0) USER MOD Set 2.2: A 46 THR OG1 : rot -29:sc= -0.409 USER MOD Set 3.1: A 26 TYR OH : rot 40:sc= 0.931 USER MOD Set 3.2: A 31 GLN : amide:sc= -0.117 K(o=0.81,f=-2.4!) USER MOD Set 4.1: A 17 CYS SG : rot 49:sc= -0.375 USER MOD Set 4.2: A 22 SER OG : rot -133:sc= 0.578 USER MOD Set 4.3: A 35 CYS SG : rot 160:sc= 0.382 USER MOD Set 4.4: A 40 CYS SG : rot -115:sc= 0.218 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00364 X(o=-0.0036,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0686 (180deg=-0.361) USER MOD Single : A 28 CYS SG : rot 180:sc= 0.00881 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+ 160:sc= -0.13 (180deg=-0.433) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -12:sc= 0.103 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= -0.237 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.733 USER MOD Single : A 54 THR OG1 : rot -30:sc= 1.17 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.314 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.410 -15.973 -29.699 1.00 54.55 N ATOM 2 CA SER A 13 -0.130 -16.858 -30.825 1.00 62.22 C ATOM 3 C SER A 13 0.988 -16.293 -31.695 1.00 1.40 C ATOM 4 O SER A 13 1.213 -16.755 -32.815 1.00 3.22 O ATOM 5 CB SER A 13 -1.391 -17.064 -31.665 1.00 43.24 C ATOM 6 OG SER A 13 -1.596 -18.437 -31.949 1.00 61.21 O ATOM 0 HA SER A 13 0.194 -17.820 -30.427 1.00 62.22 H new ATOM 0 HB2 SER A 13 -2.255 -16.667 -31.133 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.306 -16.505 -32.597 1.00 43.24 H new ATOM 0 HG SER A 13 -2.409 -18.542 -32.486 1.00 61.21 H new ATOM 12 N LEU A 14 1.686 -15.291 -31.173 1.00 72.42 N ATOM 13 CA LEU A 14 2.782 -14.661 -31.902 1.00 21.44 C ATOM 14 C LEU A 14 4.045 -15.513 -31.830 1.00 53.30 C ATOM 15 O LEU A 14 4.143 -16.430 -31.015 1.00 32.42 O ATOM 16 CB LEU A 14 3.062 -13.267 -31.336 1.00 41.33 C ATOM 17 CG LEU A 14 2.367 -12.103 -32.044 1.00 61.12 C ATOM 18 CD1 LEU A 14 0.869 -12.139 -31.786 1.00 51.12 C ATOM 19 CD2 LEU A 14 2.957 -10.776 -31.593 1.00 11.13 C ATOM 0 H LEU A 14 1.513 -14.897 -30.248 1.00 72.42 H new ATOM 0 HA LEU A 14 2.486 -14.570 -32.947 1.00 21.44 H new ATOM 0 HB2 LEU A 14 2.766 -13.257 -30.287 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.138 -13.094 -31.366 1.00 41.33 H new ATOM 0 HG LEU A 14 2.532 -12.204 -33.117 1.00 61.12 H new ATOM 0 HD11 LEU A 14 0.391 -11.303 -32.298 1.00 51.12 H new ATOM 0 HD12 LEU A 14 0.458 -13.076 -32.160 1.00 51.12 H new ATOM 0 HD13 LEU A 14 0.682 -12.063 -30.715 1.00 51.12 H new ATOM 0 HD21 LEU A 14 2.450 -9.959 -32.107 1.00 11.13 H new ATOM 0 HD22 LEU A 14 2.824 -10.666 -30.517 1.00 11.13 H new ATOM 0 HD23 LEU A 14 4.020 -10.751 -31.831 1.00 11.13 H new ATOM 31 N LYS A 15 5.011 -15.203 -32.689 1.00 1.33 N ATOM 32 CA LYS A 15 6.269 -15.939 -32.723 1.00 64.40 C ATOM 33 C LYS A 15 7.406 -15.098 -32.150 1.00 61.14 C ATOM 34 O LYS A 15 7.251 -13.898 -31.926 1.00 41.43 O ATOM 35 CB LYS A 15 6.602 -16.355 -34.157 1.00 20.11 C ATOM 36 CG LYS A 15 5.420 -16.940 -34.910 1.00 42.40 C ATOM 37 CD LYS A 15 4.799 -18.104 -34.156 1.00 32.14 C ATOM 38 CE LYS A 15 5.797 -19.235 -33.956 1.00 34.20 C ATOM 39 NZ LYS A 15 5.171 -20.570 -34.167 1.00 24.40 N ATOM 0 H LYS A 15 4.946 -14.447 -33.371 1.00 1.33 H new ATOM 0 HA LYS A 15 6.155 -16.833 -32.109 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.975 -15.487 -34.701 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.408 -17.089 -34.136 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.669 -16.166 -35.068 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.745 -17.275 -35.895 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.438 -17.760 -33.187 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.933 -18.474 -34.705 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.630 -19.111 -34.648 1.00 34.20 H new ATOM 0 HE3 LYS A 15 6.209 -19.182 -32.948 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.732 -21.297 -33.680 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.204 -20.564 -33.784 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 5.139 -20.782 -35.185 1.00 24.40 H new ATOM 53 N ALA A 16 8.548 -15.735 -31.916 1.00 11.23 N ATOM 54 CA ALA A 16 9.711 -15.045 -31.372 1.00 35.12 C ATOM 55 C ALA A 16 10.783 -14.853 -32.439 1.00 51.43 C ATOM 56 O ALA A 16 11.393 -15.819 -32.901 1.00 20.24 O ATOM 57 CB ALA A 16 10.275 -15.814 -30.186 1.00 5.14 C ATOM 0 H ALA A 16 8.693 -16.729 -32.095 1.00 11.23 H new ATOM 0 HA ALA A 16 9.392 -14.059 -31.033 1.00 35.12 H new ATOM 0 HB1 ALA A 16 11.143 -15.287 -29.790 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.514 -15.895 -29.410 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.572 -16.812 -30.508 1.00 5.14 H new ATOM 63 N CYS A 17 11.008 -13.603 -32.828 1.00 62.20 N ATOM 64 CA CYS A 17 12.006 -13.284 -33.842 1.00 74.52 C ATOM 65 C CYS A 17 13.340 -13.948 -33.519 1.00 62.20 C ATOM 66 O CYS A 17 13.687 -14.131 -32.352 1.00 40.35 O ATOM 67 CB CYS A 17 12.189 -11.770 -33.950 1.00 41.25 C ATOM 68 SG CYS A 17 12.908 -11.222 -35.517 1.00 12.21 S ATOM 0 H CYS A 17 10.512 -12.793 -32.456 1.00 62.20 H new ATOM 0 HA CYS A 17 11.651 -13.668 -34.798 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.220 -11.288 -33.819 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.826 -11.433 -33.133 1.00 41.25 H new ATOM 0 HG CYS A 17 12.271 -11.778 -36.505 1.00 12.21 H new ATOM 74 N ILE A 18 14.083 -14.309 -34.560 1.00 63.34 N ATOM 75 CA ILE A 18 15.379 -14.954 -34.386 1.00 40.43 C ATOM 76 C ILE A 18 16.473 -13.926 -34.115 1.00 70.44 C ATOM 77 O ILE A 18 17.650 -14.271 -34.006 1.00 15.35 O ATOM 78 CB ILE A 18 15.765 -15.784 -35.624 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.849 -14.887 -36.862 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.761 -16.906 -35.844 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.213 -15.634 -38.126 1.00 72.43 C ATOM 0 H ILE A 18 13.810 -14.166 -35.532 1.00 63.34 H new ATOM 0 HA ILE A 18 15.288 -15.619 -33.527 1.00 40.43 H new ATOM 0 HB ILE A 18 16.746 -16.228 -35.453 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.890 -14.390 -37.007 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.589 -14.106 -36.685 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.048 -17.484 -36.723 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.746 -17.558 -34.970 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.769 -16.482 -35.997 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.254 -14.936 -38.962 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.186 -16.108 -38.001 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.461 -16.397 -38.327 1.00 72.43 H new ATOM 93 N ARG A 19 16.075 -12.662 -34.008 1.00 35.11 N ATOM 94 CA ARG A 19 17.021 -11.584 -33.749 1.00 51.21 C ATOM 95 C ARG A 19 17.058 -11.236 -32.264 1.00 31.31 C ATOM 96 O ARG A 19 18.114 -11.278 -31.632 1.00 23.30 O ATOM 97 CB ARG A 19 16.650 -10.345 -34.565 1.00 13.22 C ATOM 98 CG ARG A 19 16.575 -10.600 -36.062 1.00 53.33 C ATOM 99 CD ARG A 19 17.064 -9.400 -36.857 1.00 14.43 C ATOM 100 NE ARG A 19 18.520 -9.371 -36.964 1.00 15.31 N ATOM 101 CZ ARG A 19 19.221 -10.233 -37.692 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.601 -11.186 -38.374 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.544 -10.142 -37.739 1.00 0.44 N ATOM 0 H ARG A 19 15.105 -12.360 -34.097 1.00 35.11 H new ATOM 0 HA ARG A 19 18.012 -11.925 -34.048 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.687 -9.969 -34.221 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.384 -9.562 -34.375 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.176 -11.474 -36.314 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.547 -10.829 -36.342 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.628 -9.424 -37.856 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.717 -8.483 -36.380 1.00 14.43 H new ATOM 0 HE ARG A 19 19.027 -8.649 -36.452 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.584 -11.258 -38.340 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.141 -11.847 -38.933 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.024 -9.410 -37.216 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.081 -10.805 -38.298 1.00 0.44 H new ATOM 117 N CYS A 20 15.898 -10.894 -31.714 1.00 40.24 N ATOM 118 CA CYS A 20 15.797 -10.537 -30.303 1.00 64.12 C ATOM 119 C CYS A 20 14.525 -11.111 -29.687 1.00 61.01 C ATOM 120 O CYS A 20 14.023 -10.600 -28.687 1.00 15.34 O ATOM 121 CB CYS A 20 15.819 -9.018 -30.136 1.00 44.34 C ATOM 122 SG CYS A 20 14.709 -8.136 -31.259 1.00 71.43 S ATOM 0 H CYS A 20 15.015 -10.856 -32.223 1.00 40.24 H new ATOM 0 HA CYS A 20 16.655 -10.964 -29.784 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.550 -8.772 -29.109 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.837 -8.661 -30.293 1.00 44.34 H new ATOM 0 HG CYS A 20 14.796 -6.858 -31.040 1.00 71.43 H new ATOM 128 N ASN A 21 14.008 -12.174 -30.294 1.00 52.45 N ATOM 129 CA ASN A 21 12.792 -12.815 -29.806 1.00 43.11 C ATOM 130 C ASN A 21 11.679 -11.791 -29.609 1.00 25.21 C ATOM 131 O ASN A 21 11.092 -11.696 -28.530 1.00 11.14 O ATOM 132 CB ASN A 21 13.068 -13.546 -28.491 1.00 25.00 C ATOM 133 CG ASN A 21 14.272 -14.463 -28.580 1.00 63.52 C ATOM 134 OD1 ASN A 21 15.398 -14.058 -28.292 1.00 52.22 O ATOM 135 ND2 ASN A 21 14.040 -15.707 -28.984 1.00 70.13 N ATOM 0 H ASN A 21 14.411 -12.609 -31.124 1.00 52.45 H new ATOM 0 HA ASN A 21 12.467 -13.538 -30.554 1.00 43.11 H new ATOM 0 HB2 ASN A 21 13.230 -12.815 -27.699 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.191 -14.129 -28.212 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.812 -16.369 -29.066 1.00 70.13 H new ATOM 0 HD22 ASN A 21 13.090 -16.000 -29.213 1.00 70.13 H new ATOM 142 N SER A 22 11.390 -11.028 -30.658 1.00 72.44 N ATOM 143 CA SER A 22 10.350 -10.009 -30.600 1.00 71.51 C ATOM 144 C SER A 22 9.009 -10.574 -31.060 1.00 60.42 C ATOM 145 O SER A 22 8.939 -11.603 -31.732 1.00 13.13 O ATOM 146 CB SER A 22 10.733 -8.806 -31.464 1.00 40.32 C ATOM 147 OG SER A 22 9.656 -8.412 -32.297 1.00 55.02 O ATOM 0 H SER A 22 11.862 -11.097 -31.559 1.00 72.44 H new ATOM 0 HA SER A 22 10.252 -9.685 -29.564 1.00 71.51 H new ATOM 0 HB2 SER A 22 11.025 -7.973 -30.824 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.599 -9.056 -32.077 1.00 40.32 H new ATOM 0 HG SER A 22 9.982 -8.277 -33.211 1.00 55.02 H new ATOM 153 N PRO A 23 7.919 -9.885 -30.690 1.00 72.43 N ATOM 154 CA PRO A 23 6.561 -10.298 -31.054 1.00 15.11 C ATOM 155 C PRO A 23 6.282 -10.128 -32.544 1.00 53.44 C ATOM 156 O PRO A 23 6.204 -9.008 -33.046 1.00 32.33 O ATOM 157 CB PRO A 23 5.673 -9.359 -30.235 1.00 14.23 C ATOM 158 CG PRO A 23 6.514 -8.152 -29.998 1.00 55.40 C ATOM 159 CD PRO A 23 7.929 -8.649 -29.889 1.00 62.45 C ATOM 0 HA PRO A 23 6.389 -11.355 -30.851 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.761 -9.106 -30.775 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.370 -9.821 -29.295 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.413 -7.439 -30.816 1.00 55.40 H new ATOM 0 HG3 PRO A 23 6.210 -7.637 -29.087 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.641 -7.923 -30.280 1.00 62.45 H new ATOM 0 HD3 PRO A 23 8.208 -8.843 -28.853 1.00 62.45 H new ATOM 167 N ALA A 24 6.134 -11.249 -33.245 1.00 62.21 N ATOM 168 CA ALA A 24 5.862 -11.223 -34.676 1.00 41.21 C ATOM 169 C ALA A 24 4.473 -11.772 -34.981 1.00 65.22 C ATOM 170 O ALA A 24 4.137 -12.891 -34.594 1.00 50.24 O ATOM 171 CB ALA A 24 6.922 -12.014 -35.429 1.00 33.23 C ATOM 0 H ALA A 24 6.198 -12.185 -32.844 1.00 62.21 H new ATOM 0 HA ALA A 24 5.894 -10.185 -35.008 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.706 -11.986 -36.497 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.903 -11.575 -35.245 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.917 -13.048 -35.085 1.00 33.23 H new ATOM 177 N LYS A 25 3.667 -10.976 -35.676 1.00 1.21 N ATOM 178 CA LYS A 25 2.313 -11.382 -36.035 1.00 31.24 C ATOM 179 C LYS A 25 2.324 -12.707 -36.790 1.00 23.15 C ATOM 180 O LYS A 25 2.803 -12.784 -37.921 1.00 34.45 O ATOM 181 CB LYS A 25 1.644 -10.302 -36.888 1.00 11.43 C ATOM 182 CG LYS A 25 0.292 -10.717 -37.442 1.00 64.31 C ATOM 183 CD LYS A 25 -0.662 -11.129 -36.334 1.00 22.54 C ATOM 184 CE LYS A 25 -0.952 -9.974 -35.388 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.424 -8.765 -36.118 1.00 72.30 N ATOM 0 H LYS A 25 3.928 -10.045 -36.002 1.00 1.21 H new ATOM 0 HA LYS A 25 1.744 -11.514 -35.115 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.520 -9.401 -36.287 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.304 -10.045 -37.717 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.140 -9.891 -38.007 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.422 -11.546 -38.138 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.595 -11.486 -36.770 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.233 -11.960 -35.774 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.707 -10.279 -34.663 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.051 -9.730 -34.826 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -1.833 -8.089 -35.442 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -0.622 -8.321 -36.610 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -2.147 -9.039 -36.813 1.00 72.30 H new ATOM 199 N TYR A 26 1.791 -13.747 -36.158 1.00 14.54 N ATOM 200 CA TYR A 26 1.741 -15.070 -36.769 1.00 5.43 C ATOM 201 C TYR A 26 0.510 -15.211 -37.660 1.00 41.45 C ATOM 202 O TYR A 26 -0.612 -14.933 -37.237 1.00 13.24 O ATOM 203 CB TYR A 26 1.731 -16.154 -35.691 1.00 74.34 C ATOM 204 CG TYR A 26 1.398 -17.531 -36.220 1.00 73.25 C ATOM 205 CD1 TYR A 26 1.961 -17.999 -37.400 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.520 -18.364 -35.537 1.00 32.24 C ATOM 207 CE1 TYR A 26 1.659 -19.255 -37.886 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.213 -19.623 -36.016 1.00 1.42 C ATOM 209 CZ TYR A 26 0.784 -20.064 -37.191 1.00 31.42 C ATOM 210 OH TYR A 26 0.482 -21.317 -37.672 1.00 2.15 O ATOM 0 H TYR A 26 1.387 -13.699 -35.222 1.00 14.54 H new ATOM 0 HA TYR A 26 2.631 -15.191 -37.386 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.709 -16.185 -35.210 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.006 -15.884 -34.923 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.647 -17.369 -37.947 1.00 43.44 H new ATOM 0 HD2 TYR A 26 0.070 -18.022 -34.617 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.105 -19.603 -38.806 1.00 11.23 H new ATOM 0 HE2 TYR A 26 -0.471 -20.259 -35.473 1.00 1.42 H new ATOM 0 HH TYR A 26 1.294 -21.736 -38.026 1.00 2.15 H new ATOM 220 N ASP A 27 0.729 -15.646 -38.896 1.00 73.02 N ATOM 221 CA ASP A 27 -0.361 -15.826 -39.848 1.00 4.15 C ATOM 222 C ASP A 27 -0.467 -17.286 -40.282 1.00 35.32 C ATOM 223 O ASP A 27 0.122 -17.689 -41.285 1.00 41.34 O ATOM 224 CB ASP A 27 -0.152 -14.932 -41.071 1.00 31.34 C ATOM 225 CG ASP A 27 -1.184 -13.824 -41.161 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.374 -14.101 -40.903 1.00 1.34 O ATOM 227 OD2 ASP A 27 -0.801 -12.682 -41.489 1.00 24.34 O ATOM 0 H ASP A 27 1.652 -15.881 -39.262 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.291 -15.543 -39.356 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.845 -14.494 -41.031 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.197 -15.540 -41.974 1.00 31.34 H new ATOM 232 N CYS A 28 -1.220 -18.070 -39.519 1.00 72.43 N ATOM 233 CA CYS A 28 -1.403 -19.485 -39.824 1.00 42.21 C ATOM 234 C CYS A 28 -1.833 -19.678 -41.274 1.00 42.24 C ATOM 235 O CYS A 28 -1.565 -20.717 -41.879 1.00 13.44 O ATOM 236 CB CYS A 28 -2.440 -20.101 -38.885 1.00 63.42 C ATOM 237 SG CYS A 28 -4.012 -19.206 -38.834 1.00 43.22 S ATOM 0 H CYS A 28 -1.713 -17.751 -38.685 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.448 -19.989 -39.678 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.629 -21.129 -39.194 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -2.024 -20.142 -37.878 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.825 -19.804 -38.015 1.00 43.22 H new ATOM 243 N TYR A 29 -2.501 -18.671 -41.826 1.00 21.53 N ATOM 244 CA TYR A 29 -2.972 -18.732 -43.205 1.00 33.20 C ATOM 245 C TYR A 29 -1.848 -19.151 -44.147 1.00 53.22 C ATOM 246 O TYR A 29 -2.036 -20.001 -45.019 1.00 74.22 O ATOM 247 CB TYR A 29 -3.534 -17.376 -43.633 1.00 74.22 C ATOM 248 CG TYR A 29 -4.945 -17.447 -44.172 1.00 53.40 C ATOM 249 CD1 TYR A 29 -6.036 -17.486 -43.313 1.00 34.34 C ATOM 250 CD2 TYR A 29 -5.186 -17.477 -45.541 1.00 41.51 C ATOM 251 CE1 TYR A 29 -7.327 -17.551 -43.801 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.474 -17.541 -46.037 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.541 -17.579 -45.163 1.00 14.31 C ATOM 254 OH TYR A 29 -8.825 -17.645 -45.654 1.00 20.23 O ATOM 0 H TYR A 29 -2.728 -17.803 -41.340 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.763 -19.480 -43.260 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.514 -16.698 -42.780 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.884 -16.947 -44.396 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.872 -17.465 -42.246 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -4.353 -17.450 -46.228 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -8.164 -17.580 -43.119 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.645 -17.561 -47.103 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.800 -17.656 -46.634 1.00 20.23 H new ATOM 264 N LEU A 30 -0.679 -18.549 -43.966 1.00 4.24 N ATOM 265 CA LEU A 30 0.479 -18.859 -44.798 1.00 14.30 C ATOM 266 C LEU A 30 1.653 -19.332 -43.946 1.00 30.32 C ATOM 267 O LEU A 30 2.783 -19.420 -44.424 1.00 44.31 O ATOM 268 CB LEU A 30 0.888 -17.631 -45.613 1.00 14.34 C ATOM 269 CG LEU A 30 -0.220 -16.970 -46.435 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.354 -15.881 -47.327 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.959 -18.009 -47.265 1.00 31.10 C ATOM 0 H LEU A 30 -0.507 -17.843 -43.250 1.00 4.24 H new ATOM 0 HA LEU A 30 0.201 -19.664 -45.478 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.299 -16.887 -44.930 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.692 -17.921 -46.290 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.931 -16.510 -45.749 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.449 -15.422 -47.904 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.837 -15.123 -46.711 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.086 -16.316 -48.007 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.744 -17.521 -47.843 1.00 31.10 H new ATOM 0 HD22 LEU A 30 -0.259 -18.498 -47.943 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.404 -18.753 -46.604 1.00 31.10 H new ATOM 283 N GLN A 31 1.374 -19.636 -42.682 1.00 30.13 N ATOM 284 CA GLN A 31 2.407 -20.101 -41.764 1.00 62.14 C ATOM 285 C GLN A 31 3.625 -19.184 -41.804 1.00 23.35 C ATOM 286 O GLN A 31 4.752 -19.639 -42.001 1.00 45.25 O ATOM 287 CB GLN A 31 2.821 -21.532 -42.111 1.00 64.41 C ATOM 288 CG GLN A 31 1.769 -22.571 -41.761 1.00 15.13 C ATOM 289 CD GLN A 31 1.406 -22.562 -40.289 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.247 -22.288 -39.433 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.148 -22.862 -39.987 1.00 32.40 N ATOM 0 H GLN A 31 0.443 -19.569 -42.271 1.00 30.13 H new ATOM 0 HA GLN A 31 1.995 -20.083 -40.755 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.037 -21.590 -43.178 1.00 64.41 H new ATOM 0 HB3 GLN A 31 3.745 -21.772 -41.585 1.00 64.41 H new ATOM 0 HG2 GLN A 31 0.872 -22.388 -42.353 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.136 -23.560 -42.035 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.516 -23.083 -40.729 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.154 -22.871 -39.013 1.00 32.40 H new ATOM 300 N ARG A 32 3.390 -17.889 -41.615 1.00 62.41 N ATOM 301 CA ARG A 32 4.467 -16.907 -41.632 1.00 24.12 C ATOM 302 C ARG A 32 4.323 -15.923 -40.475 1.00 22.40 C ATOM 303 O ARG A 32 3.218 -15.668 -39.997 1.00 34.44 O ATOM 304 CB ARG A 32 4.476 -16.150 -42.961 1.00 34.23 C ATOM 305 CG ARG A 32 3.127 -15.557 -43.333 1.00 2.22 C ATOM 306 CD ARG A 32 3.154 -14.037 -43.288 1.00 13.30 C ATOM 307 NE ARG A 32 3.847 -13.468 -44.441 1.00 43.31 N ATOM 308 CZ ARG A 32 3.688 -12.213 -44.848 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.865 -11.401 -44.199 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.354 -11.768 -45.906 1.00 70.13 N ATOM 0 H ARG A 32 2.464 -17.496 -41.448 1.00 62.41 H new ATOM 0 HA ARG A 32 5.412 -17.439 -41.519 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.213 -15.349 -42.908 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.797 -16.827 -43.753 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.847 -15.887 -44.333 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.364 -15.929 -42.649 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.133 -13.657 -43.255 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.646 -13.710 -42.372 1.00 13.30 H new ATOM 0 HE ARG A 32 4.488 -14.066 -44.962 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.352 -11.739 -43.385 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.745 -10.438 -44.514 1.00 74.14 H new ATOM 0 HH21 ARG A 32 4.989 -12.389 -46.408 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.231 -10.805 -46.218 1.00 70.13 H new ATOM 324 N ALA A 33 5.448 -15.374 -40.027 1.00 72.40 N ATOM 325 CA ALA A 33 5.447 -14.417 -38.929 1.00 21.14 C ATOM 326 C ALA A 33 6.085 -13.096 -39.348 1.00 52.21 C ATOM 327 O ALA A 33 7.102 -13.079 -40.043 1.00 45.10 O ATOM 328 CB ALA A 33 6.174 -14.997 -37.724 1.00 72.44 C ATOM 0 H ALA A 33 6.372 -15.577 -40.409 1.00 72.40 H new ATOM 0 HA ALA A 33 4.411 -14.218 -38.655 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.166 -14.272 -36.910 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.673 -15.910 -37.401 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.204 -15.226 -37.996 1.00 72.44 H new ATOM 334 N THR A 34 5.480 -11.992 -38.924 1.00 23.15 N ATOM 335 CA THR A 34 5.988 -10.666 -39.257 1.00 33.41 C ATOM 336 C THR A 34 6.380 -9.896 -38.002 1.00 5.30 C ATOM 337 O THR A 34 5.529 -9.554 -37.180 1.00 54.04 O ATOM 338 CB THR A 34 4.947 -9.848 -40.044 1.00 43.13 C ATOM 339 OG1 THR A 34 3.797 -10.655 -40.323 1.00 65.22 O ATOM 340 CG2 THR A 34 5.538 -9.331 -41.347 1.00 71.24 C ATOM 0 H THR A 34 4.637 -11.989 -38.349 1.00 23.15 H new ATOM 0 HA THR A 34 6.871 -10.813 -39.880 1.00 33.41 H new ATOM 0 HB THR A 34 4.651 -8.995 -39.433 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.140 -10.126 -40.822 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.784 -8.756 -41.886 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.395 -8.693 -41.130 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.859 -10.173 -41.960 1.00 71.24 H new ATOM 348 N CYS A 35 7.673 -9.625 -37.861 1.00 73.14 N ATOM 349 CA CYS A 35 8.178 -8.893 -36.704 1.00 75.31 C ATOM 350 C CYS A 35 7.500 -7.533 -36.582 1.00 1.03 C ATOM 351 O CYS A 35 7.324 -6.824 -37.573 1.00 30.33 O ATOM 352 CB CYS A 35 9.693 -8.714 -36.811 1.00 1.31 C ATOM 353 SG CYS A 35 10.443 -7.900 -35.380 1.00 73.42 S ATOM 0 H CYS A 35 8.390 -9.901 -38.532 1.00 73.14 H new ATOM 0 HA CYS A 35 7.950 -9.473 -35.810 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.155 -9.692 -36.943 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.917 -8.132 -37.705 1.00 1.31 H new ATOM 0 HG CYS A 35 11.716 -8.164 -35.348 1.00 73.42 H new ATOM 359 N LYS A 36 7.119 -7.175 -35.360 1.00 32.33 N ATOM 360 CA LYS A 36 6.460 -5.900 -35.107 1.00 1.23 C ATOM 361 C LYS A 36 7.484 -4.780 -34.944 1.00 72.43 C ATOM 362 O LYS A 36 7.215 -3.627 -35.281 1.00 75.23 O ATOM 363 CB LYS A 36 5.589 -5.994 -33.853 1.00 33.23 C ATOM 364 CG LYS A 36 4.412 -6.943 -33.999 1.00 74.31 C ATOM 365 CD LYS A 36 3.186 -6.232 -34.547 1.00 42.52 C ATOM 366 CE LYS A 36 3.249 -6.099 -36.061 1.00 43.52 C ATOM 367 NZ LYS A 36 3.490 -4.693 -36.485 1.00 24.20 N ATOM 0 H LYS A 36 7.256 -7.751 -34.529 1.00 32.33 H new ATOM 0 HA LYS A 36 5.829 -5.669 -35.965 1.00 1.23 H new ATOM 0 HB2 LYS A 36 6.206 -6.320 -33.016 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.215 -5.001 -33.605 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.685 -7.763 -34.663 1.00 74.31 H new ATOM 0 HG3 LYS A 36 4.176 -7.383 -33.030 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.289 -6.783 -34.266 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.106 -5.243 -34.097 1.00 42.52 H new ATOM 0 HE2 LYS A 36 4.044 -6.736 -36.449 1.00 43.52 H new ATOM 0 HE3 LYS A 36 2.315 -6.454 -36.496 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 3.858 -4.682 -37.458 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 2.597 -4.161 -36.447 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 4.183 -4.252 -35.847 1.00 24.20 H new ATOM 381 N ARG A 37 8.657 -5.129 -34.427 1.00 23.51 N ATOM 382 CA ARG A 37 9.721 -4.153 -34.220 1.00 24.52 C ATOM 383 C ARG A 37 9.995 -3.368 -35.501 1.00 41.40 C ATOM 384 O ARG A 37 10.349 -3.944 -36.529 1.00 10.41 O ATOM 385 CB ARG A 37 11.000 -4.851 -33.754 1.00 54.40 C ATOM 386 CG ARG A 37 11.999 -3.915 -33.094 1.00 3.43 C ATOM 387 CD ARG A 37 12.803 -4.627 -32.017 1.00 15.42 C ATOM 388 NE ARG A 37 13.298 -3.702 -31.002 1.00 74.32 N ATOM 389 CZ ARG A 37 14.294 -2.849 -31.209 1.00 41.30 C ATOM 390 NH1 ARG A 37 14.898 -2.803 -32.388 1.00 71.50 N ATOM 391 NH2 ARG A 37 14.688 -2.038 -30.235 1.00 51.00 N ATOM 0 H ARG A 37 8.895 -6.080 -34.144 1.00 23.51 H new ATOM 0 HA ARG A 37 9.395 -3.455 -33.449 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.737 -5.642 -33.051 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.475 -5.330 -34.610 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.675 -3.513 -33.848 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.471 -3.068 -32.655 1.00 3.43 H new ATOM 0 HD2 ARG A 37 12.181 -5.386 -31.543 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.645 -5.145 -32.476 1.00 15.42 H new ATOM 0 HE ARG A 37 12.854 -3.712 -30.084 1.00 74.32 H new ATOM 0 HH11 ARG A 37 14.598 -3.424 -33.139 1.00 71.50 H new ATOM 0 HH12 ARG A 37 15.663 -2.146 -32.544 1.00 71.50 H new ATOM 0 HH21 ARG A 37 14.225 -2.070 -29.326 1.00 51.00 H new ATOM 0 HH22 ARG A 37 15.453 -1.383 -30.395 1.00 51.00 H new ATOM 405 N GLU A 38 9.827 -2.051 -35.429 1.00 11.22 N ATOM 406 CA GLU A 38 10.055 -1.189 -36.583 1.00 72.42 C ATOM 407 C GLU A 38 11.445 -1.420 -37.168 1.00 51.14 C ATOM 408 O GLU A 38 11.651 -1.298 -38.374 1.00 12.24 O ATOM 409 CB GLU A 38 9.892 0.280 -36.189 1.00 2.35 C ATOM 410 CG GLU A 38 9.348 1.154 -37.307 1.00 42.51 C ATOM 411 CD GLU A 38 7.956 0.740 -37.745 1.00 73.45 C ATOM 412 OE1 GLU A 38 7.058 0.669 -36.881 1.00 11.11 O ATOM 413 OE2 GLU A 38 7.766 0.487 -38.953 1.00 1.51 O ATOM 0 H GLU A 38 9.534 -1.558 -34.585 1.00 11.22 H new ATOM 0 HA GLU A 38 9.315 -1.438 -37.343 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.223 0.345 -35.331 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.858 0.671 -35.871 1.00 2.35 H new ATOM 0 HG2 GLU A 38 9.327 2.192 -36.974 1.00 42.51 H new ATOM 0 HG3 GLU A 38 10.023 1.107 -38.162 1.00 42.51 H new ATOM 420 N GLY A 39 12.398 -1.753 -36.301 1.00 41.14 N ATOM 421 CA GLY A 39 13.757 -1.995 -36.750 1.00 53.24 C ATOM 422 C GLY A 39 13.861 -3.202 -37.660 1.00 45.11 C ATOM 423 O GLY A 39 14.805 -3.318 -38.443 1.00 31.14 O ATOM 0 H GLY A 39 12.253 -1.859 -35.297 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.125 -1.114 -37.277 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.402 -2.141 -35.884 1.00 53.24 H new ATOM 427 N CYS A 40 12.891 -4.104 -37.558 1.00 64.25 N ATOM 428 CA CYS A 40 12.879 -5.310 -38.376 1.00 15.44 C ATOM 429 C CYS A 40 11.747 -5.263 -39.398 1.00 64.11 C ATOM 430 O CYS A 40 11.969 -4.972 -40.573 1.00 5.04 O ATOM 431 CB CYS A 40 12.734 -6.551 -37.493 1.00 52.50 C ATOM 432 SG CYS A 40 14.269 -7.478 -37.265 1.00 3.34 S ATOM 0 H CYS A 40 12.102 -4.022 -36.916 1.00 64.25 H new ATOM 0 HA CYS A 40 13.827 -5.364 -38.912 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.357 -6.247 -36.516 1.00 52.50 H new ATOM 0 HB3 CYS A 40 11.986 -7.211 -37.932 1.00 52.50 H new ATOM 0 HG CYS A 40 14.150 -8.654 -37.806 1.00 3.34 H new ATOM 438 N GLY A 41 10.532 -5.553 -38.942 1.00 63.34 N ATOM 439 CA GLY A 41 9.383 -5.539 -39.829 1.00 1.13 C ATOM 440 C GLY A 41 9.633 -6.308 -41.111 1.00 72.40 C ATOM 441 O GLY A 41 9.636 -5.731 -42.199 1.00 30.33 O ATOM 0 H GLY A 41 10.323 -5.797 -37.974 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.524 -5.968 -39.313 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.127 -4.508 -40.071 1.00 1.13 H new ATOM 445 N PHE A 42 9.843 -7.614 -40.984 1.00 73.22 N ATOM 446 CA PHE A 42 10.096 -8.463 -42.142 1.00 70.21 C ATOM 447 C PHE A 42 9.261 -9.739 -42.075 1.00 50.02 C ATOM 448 O PHE A 42 8.985 -10.255 -40.992 1.00 63.35 O ATOM 449 CB PHE A 42 11.583 -8.816 -42.227 1.00 1.45 C ATOM 450 CG PHE A 42 12.057 -9.687 -41.100 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.087 -9.207 -39.801 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.474 -10.987 -41.339 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.521 -10.006 -38.760 1.00 70.54 C ATOM 454 CE2 PHE A 42 12.911 -11.791 -40.304 1.00 1.23 C ATOM 455 CZ PHE A 42 12.935 -11.300 -39.013 1.00 63.12 C ATOM 0 H PHE A 42 9.843 -8.107 -40.091 1.00 73.22 H new ATOM 0 HA PHE A 42 9.809 -7.910 -43.036 1.00 70.21 H new ATOM 0 HB2 PHE A 42 11.774 -9.323 -43.173 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.167 -7.896 -42.235 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.767 -8.195 -39.599 1.00 43.14 H new ATOM 0 HD2 PHE A 42 12.457 -11.376 -42.346 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.537 -9.620 -37.751 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.233 -12.802 -40.504 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.277 -11.927 -38.202 1.00 63.12 H new ATOM 465 N ASP A 43 8.865 -10.241 -43.239 1.00 10.15 N ATOM 466 CA ASP A 43 8.062 -11.457 -43.313 1.00 22.42 C ATOM 467 C ASP A 43 8.951 -12.686 -43.474 1.00 12.33 C ATOM 468 O ASP A 43 9.957 -12.648 -44.183 1.00 53.25 O ATOM 469 CB ASP A 43 7.074 -11.371 -44.477 1.00 53.24 C ATOM 470 CG ASP A 43 7.741 -10.952 -45.772 1.00 30.14 C ATOM 471 OD1 ASP A 43 8.555 -11.736 -46.301 1.00 33.01 O ATOM 472 OD2 ASP A 43 7.449 -9.838 -46.258 1.00 54.03 O ATOM 0 H ASP A 43 9.086 -9.826 -44.144 1.00 10.15 H new ATOM 0 HA ASP A 43 7.506 -11.553 -42.381 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.595 -12.340 -44.615 1.00 53.24 H new ATOM 0 HB3 ASP A 43 6.287 -10.659 -44.230 1.00 53.24 H new ATOM 477 N TYR A 44 8.574 -13.773 -42.810 1.00 2.32 N ATOM 478 CA TYR A 44 9.340 -15.012 -42.876 1.00 44.10 C ATOM 479 C TYR A 44 8.489 -16.202 -42.443 1.00 75.24 C ATOM 480 O TYR A 44 7.499 -16.044 -41.727 1.00 34.10 O ATOM 481 CB TYR A 44 10.586 -14.914 -41.995 1.00 33.51 C ATOM 482 CG TYR A 44 10.288 -14.522 -40.566 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.048 -13.198 -40.223 1.00 33.54 C ATOM 484 CD2 TYR A 44 10.246 -15.478 -39.557 1.00 1.20 C ATOM 485 CE1 TYR A 44 9.775 -12.835 -38.918 1.00 41.44 C ATOM 486 CE2 TYR A 44 9.973 -15.125 -38.250 1.00 42.45 C ATOM 487 CZ TYR A 44 9.739 -13.802 -37.936 1.00 43.31 C ATOM 488 OH TYR A 44 9.467 -13.444 -36.634 1.00 24.35 O ATOM 0 H TYR A 44 7.743 -13.821 -42.220 1.00 2.32 H new ATOM 0 HA TYR A 44 9.647 -15.165 -43.911 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.100 -15.875 -41.999 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.270 -14.184 -42.428 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.075 -12.438 -40.990 1.00 33.54 H new ATOM 0 HD2 TYR A 44 10.430 -16.514 -39.800 1.00 1.20 H new ATOM 0 HE1 TYR A 44 9.591 -11.800 -38.669 1.00 41.44 H new ATOM 0 HE2 TYR A 44 9.943 -15.880 -37.478 1.00 42.45 H new ATOM 0 HH TYR A 44 9.478 -14.243 -36.066 1.00 24.35 H new ATOM 498 N CYS A 45 8.881 -17.392 -42.882 1.00 24.21 N ATOM 499 CA CYS A 45 8.156 -18.611 -42.539 1.00 33.24 C ATOM 500 C CYS A 45 8.314 -18.941 -41.059 1.00 42.22 C ATOM 501 O CYS A 45 9.431 -19.053 -40.552 1.00 42.24 O ATOM 502 CB CYS A 45 8.651 -19.780 -43.391 1.00 65.31 C ATOM 503 SG CYS A 45 7.334 -20.863 -43.995 1.00 72.22 S ATOM 0 H CYS A 45 9.697 -17.540 -43.476 1.00 24.21 H new ATOM 0 HA CYS A 45 7.098 -18.444 -42.743 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.203 -19.386 -44.244 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.353 -20.372 -42.804 1.00 65.31 H new ATOM 0 HG CYS A 45 6.226 -20.587 -43.373 1.00 72.22 H new ATOM 509 N THR A 46 7.188 -19.095 -40.368 1.00 45.13 N ATOM 510 CA THR A 46 7.202 -19.410 -38.945 1.00 53.23 C ATOM 511 C THR A 46 7.446 -20.897 -38.713 1.00 75.43 C ATOM 512 O THR A 46 7.578 -21.345 -37.574 1.00 12.30 O ATOM 513 CB THR A 46 5.878 -19.007 -38.268 1.00 33.02 C ATOM 514 OG1 THR A 46 5.910 -19.360 -36.881 1.00 50.32 O ATOM 515 CG2 THR A 46 4.696 -19.687 -38.942 1.00 60.34 C ATOM 0 H THR A 46 6.255 -19.007 -40.771 1.00 45.13 H new ATOM 0 HA THR A 46 8.017 -18.838 -38.503 1.00 53.23 H new ATOM 0 HB THR A 46 5.760 -17.928 -38.366 1.00 33.02 H new ATOM 0 HG1 THR A 46 6.492 -20.138 -36.755 1.00 50.32 H new ATOM 0 HG21 THR A 46 3.773 -19.387 -38.447 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.657 -19.393 -39.991 1.00 60.34 H new ATOM 0 HG23 THR A 46 4.810 -20.769 -38.872 1.00 60.34 H new ATOM 523 N LYS A 47 7.505 -21.659 -39.801 1.00 73.01 N ATOM 524 CA LYS A 47 7.736 -23.096 -39.716 1.00 3.20 C ATOM 525 C LYS A 47 9.208 -23.397 -39.454 1.00 40.13 C ATOM 526 O LYS A 47 9.542 -24.190 -38.572 1.00 32.23 O ATOM 527 CB LYS A 47 7.287 -23.782 -41.009 1.00 12.33 C ATOM 528 CG LYS A 47 5.850 -23.474 -41.393 1.00 54.30 C ATOM 529 CD LYS A 47 4.864 -24.127 -40.439 1.00 42.31 C ATOM 530 CE LYS A 47 4.473 -25.520 -40.908 1.00 5.03 C ATOM 531 NZ LYS A 47 3.996 -26.371 -39.784 1.00 41.35 N ATOM 0 H LYS A 47 7.396 -21.305 -40.751 1.00 73.01 H new ATOM 0 HA LYS A 47 7.151 -23.484 -38.882 1.00 3.20 H new ATOM 0 HB2 LYS A 47 7.945 -23.474 -41.821 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.401 -24.860 -40.897 1.00 12.33 H new ATOM 0 HG2 LYS A 47 5.696 -22.395 -41.394 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.661 -23.824 -42.408 1.00 54.30 H new ATOM 0 HD2 LYS A 47 5.305 -24.187 -39.444 1.00 42.31 H new ATOM 0 HD3 LYS A 47 3.972 -23.506 -40.355 1.00 42.31 H new ATOM 0 HE2 LYS A 47 3.690 -25.443 -41.662 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.329 -25.996 -41.385 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 3.739 -27.312 -40.145 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 4.752 -26.466 -39.076 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.163 -25.930 -39.344 1.00 41.35 H new ATOM 545 N CYS A 48 10.083 -22.759 -40.222 1.00 22.31 N ATOM 546 CA CYS A 48 11.521 -22.958 -40.072 1.00 44.21 C ATOM 547 C CYS A 48 12.212 -21.655 -39.683 1.00 62.21 C ATOM 548 O CYS A 48 13.437 -21.600 -39.571 1.00 41.41 O ATOM 549 CB CYS A 48 12.120 -23.500 -41.371 1.00 21.14 C ATOM 550 SG CYS A 48 11.661 -22.559 -42.844 1.00 44.03 S ATOM 0 H CYS A 48 9.823 -22.099 -40.955 1.00 22.31 H new ATOM 0 HA CYS A 48 11.682 -23.685 -39.276 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.206 -23.508 -41.282 1.00 21.14 H new ATOM 0 HB3 CYS A 48 11.803 -24.535 -41.501 1.00 21.14 H new ATOM 0 HG CYS A 48 12.217 -23.093 -43.891 1.00 44.03 H new ATOM 556 N LEU A 49 11.419 -20.608 -39.481 1.00 50.22 N ATOM 557 CA LEU A 49 11.955 -19.304 -39.106 1.00 13.21 C ATOM 558 C LEU A 49 13.012 -18.842 -40.105 1.00 25.14 C ATOM 559 O LEU A 49 14.043 -18.288 -39.721 1.00 12.53 O ATOM 560 CB LEU A 49 12.556 -19.362 -37.701 1.00 40.10 C ATOM 561 CG LEU A 49 11.575 -19.650 -36.563 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.266 -19.513 -35.216 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.374 -18.719 -36.647 1.00 44.23 C ATOM 0 H LEU A 49 10.403 -20.637 -39.571 1.00 50.22 H new ATOM 0 HA LEU A 49 11.135 -18.586 -39.114 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.330 -20.130 -37.690 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.048 -18.411 -37.498 1.00 40.10 H new ATOM 0 HG LEU A 49 11.221 -20.676 -36.663 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.553 -19.721 -34.418 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.093 -20.221 -35.158 1.00 14.02 H new ATOM 0 HD13 LEU A 49 12.648 -18.498 -35.105 1.00 14.02 H new ATOM 0 HD21 LEU A 49 9.686 -18.938 -35.830 1.00 44.23 H new ATOM 0 HD22 LEU A 49 10.710 -17.685 -36.572 1.00 44.23 H new ATOM 0 HD23 LEU A 49 9.865 -18.867 -37.599 1.00 44.23 H new ATOM 575 N CYS A 50 12.749 -19.073 -41.386 1.00 33.02 N ATOM 576 CA CYS A 50 13.677 -18.679 -42.440 1.00 23.04 C ATOM 577 C CYS A 50 13.011 -17.718 -43.420 1.00 52.34 C ATOM 578 O CYS A 50 11.793 -17.548 -43.407 1.00 11.33 O ATOM 579 CB CYS A 50 14.188 -19.913 -43.185 1.00 4.21 C ATOM 580 SG CYS A 50 15.986 -19.981 -43.354 1.00 43.42 S ATOM 0 H CYS A 50 11.901 -19.531 -41.720 1.00 33.02 H new ATOM 0 HA CYS A 50 14.521 -18.168 -41.975 1.00 23.04 H new ATOM 0 HB2 CYS A 50 13.849 -20.807 -42.661 1.00 4.21 H new ATOM 0 HB3 CYS A 50 13.739 -19.936 -44.178 1.00 4.21 H new ATOM 0 HG CYS A 50 16.321 -21.061 -43.995 1.00 43.42 H new ATOM 586 N ASN A 51 13.820 -17.091 -44.268 1.00 4.31 N ATOM 587 CA ASN A 51 13.310 -16.145 -45.253 1.00 50.42 C ATOM 588 C ASN A 51 12.164 -16.757 -46.053 1.00 63.31 C ATOM 589 O ASN A 51 12.261 -17.888 -46.529 1.00 45.33 O ATOM 590 CB ASN A 51 14.430 -15.707 -46.199 1.00 31.11 C ATOM 591 CG ASN A 51 15.342 -14.671 -45.573 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.254 -13.482 -45.882 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.227 -15.118 -44.689 1.00 73.32 N ATOM 0 H ASN A 51 14.831 -17.221 -44.293 1.00 4.31 H new ATOM 0 HA ASN A 51 12.932 -15.273 -44.720 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.018 -16.578 -46.489 1.00 31.11 H new ATOM 0 HB3 ASN A 51 13.993 -15.299 -47.111 1.00 31.11 H new ATOM 0 HD21 ASN A 51 16.869 -14.467 -44.236 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.265 -16.112 -44.463 1.00 73.32 H new ATOM 600 N TYR A 52 11.080 -16.003 -46.196 1.00 10.21 N ATOM 601 CA TYR A 52 9.915 -16.471 -46.937 1.00 3.30 C ATOM 602 C TYR A 52 10.268 -16.738 -48.396 1.00 11.34 C ATOM 603 O TYR A 52 11.353 -16.384 -48.860 1.00 43.52 O ATOM 604 CB TYR A 52 8.785 -15.444 -46.854 1.00 62.00 C ATOM 605 CG TYR A 52 7.407 -16.043 -47.024 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.827 -16.800 -46.013 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.685 -15.852 -48.196 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.569 -17.350 -46.166 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.426 -16.397 -48.356 1.00 43.41 C ATOM 610 CZ TYR A 52 4.873 -17.146 -47.338 1.00 10.14 C ATOM 611 OH TYR A 52 3.619 -17.691 -47.493 1.00 44.14 O ATOM 0 H TYR A 52 10.984 -15.064 -45.808 1.00 10.21 H new ATOM 0 HA TYR A 52 9.581 -17.406 -46.486 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.835 -14.938 -45.890 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.939 -14.685 -47.621 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.369 -16.961 -45.093 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.116 -15.267 -48.995 1.00 45.43 H new ATOM 0 HE1 TYR A 52 5.133 -17.937 -45.371 1.00 40.11 H new ATOM 0 HE2 TYR A 52 4.878 -16.238 -49.273 1.00 43.41 H new ATOM 0 HH TYR A 52 3.265 -17.452 -48.375 1.00 44.14 H new ATOM 621 N HIS A 53 9.343 -17.366 -49.116 1.00 4.35 N ATOM 622 CA HIS A 53 9.556 -17.681 -50.524 1.00 64.30 C ATOM 623 C HIS A 53 9.171 -16.499 -51.410 1.00 15.24 C ATOM 624 O HIS A 53 9.166 -16.603 -52.637 1.00 43.01 O ATOM 625 CB HIS A 53 8.745 -18.915 -50.921 1.00 71.52 C ATOM 626 CG HIS A 53 8.856 -20.044 -49.943 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.580 -21.191 -50.197 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.332 -20.198 -48.705 1.00 32.41 C ATOM 629 CE1 HIS A 53 9.494 -22.001 -49.158 1.00 25.11 C ATOM 630 NE2 HIS A 53 8.743 -21.422 -48.238 1.00 3.24 N ATOM 0 H HIS A 53 8.440 -17.666 -48.748 1.00 4.35 H new ATOM 0 HA HIS A 53 10.616 -17.890 -50.667 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.697 -18.634 -51.022 1.00 71.52 H new ATOM 0 HB3 HIS A 53 9.078 -19.259 -51.900 1.00 71.52 H new ATOM 0 HD2 HIS A 53 7.707 -19.490 -48.182 1.00 32.41 H new ATOM 0 HE1 HIS A 53 9.959 -22.972 -49.074 1.00 25.11 H new ATOM 0 HE2 HIS A 53 8.507 -21.820 -47.329 1.00 3.24 H new ATOM 638 N THR A 54 8.848 -15.374 -50.779 1.00 13.33 N ATOM 639 CA THR A 54 8.460 -14.173 -51.508 1.00 44.32 C ATOM 640 C THR A 54 9.672 -13.302 -51.817 1.00 72.52 C ATOM 641 O THR A 54 9.532 -12.145 -52.217 1.00 50.04 O ATOM 642 CB THR A 54 7.433 -13.342 -50.715 1.00 14.14 C ATOM 643 OG1 THR A 54 7.035 -12.198 -51.479 1.00 5.42 O ATOM 644 CG2 THR A 54 8.014 -12.892 -49.383 1.00 10.02 C ATOM 0 H THR A 54 8.848 -15.270 -49.764 1.00 13.33 H new ATOM 0 HA THR A 54 8.006 -14.503 -52.442 1.00 44.32 H new ATOM 0 HB THR A 54 6.563 -13.969 -50.520 1.00 14.14 H new ATOM 0 HG1 THR A 54 7.773 -11.921 -52.061 1.00 5.42 H new ATOM 0 HG21 THR A 54 7.271 -12.307 -48.841 1.00 10.02 H new ATOM 0 HG22 THR A 54 8.289 -13.766 -48.792 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.899 -12.280 -49.560 1.00 10.02 H new ATOM 652 N THR A 55 10.862 -13.864 -51.629 1.00 70.34 N ATOM 653 CA THR A 55 12.099 -13.138 -51.888 1.00 74.04 C ATOM 654 C THR A 55 12.991 -13.900 -52.861 1.00 72.22 C ATOM 655 O THR A 55 12.568 -14.888 -53.464 1.00 51.52 O ATOM 656 CB THR A 55 12.881 -12.880 -50.586 1.00 42.12 C ATOM 657 OG1 THR A 55 13.892 -11.891 -50.810 1.00 45.20 O ATOM 658 CG2 THR A 55 13.523 -14.162 -50.078 1.00 33.30 C ATOM 0 H THR A 55 10.995 -14.820 -51.298 1.00 70.34 H new ATOM 0 HA THR A 55 11.818 -12.182 -52.330 1.00 74.04 H new ATOM 0 HB THR A 55 12.181 -12.519 -49.833 1.00 42.12 H new ATOM 0 HG1 THR A 55 14.384 -11.731 -49.977 1.00 45.20 H new ATOM 0 HG21 THR A 55 14.070 -13.955 -49.158 1.00 33.30 H new ATOM 0 HG22 THR A 55 12.749 -14.904 -49.881 1.00 33.30 H new ATOM 0 HG23 THR A 55 14.211 -14.547 -50.830 1.00 33.30 H new ATOM 666 N LYS A 56 14.227 -13.437 -53.010 1.00 0.34 N ATOM 667 CA LYS A 56 15.181 -14.076 -53.909 1.00 21.35 C ATOM 668 C LYS A 56 15.233 -15.581 -53.665 1.00 34.14 C ATOM 669 O LYS A 56 15.313 -16.370 -54.607 1.00 30.41 O ATOM 670 CB LYS A 56 16.573 -13.469 -53.723 1.00 23.00 C ATOM 671 CG LYS A 56 16.846 -12.284 -54.632 1.00 4.20 C ATOM 672 CD LYS A 56 16.491 -10.969 -53.957 1.00 4.51 C ATOM 673 CE LYS A 56 17.534 -10.575 -52.922 1.00 33.14 C ATOM 674 NZ LYS A 56 17.461 -9.127 -52.585 1.00 51.13 N ATOM 0 H LYS A 56 14.592 -12.621 -52.519 1.00 0.34 H new ATOM 0 HA LYS A 56 14.851 -13.903 -54.933 1.00 21.35 H new ATOM 0 HB2 LYS A 56 16.687 -13.154 -52.686 1.00 23.00 H new ATOM 0 HB3 LYS A 56 17.323 -14.238 -53.907 1.00 23.00 H new ATOM 0 HG2 LYS A 56 17.899 -12.276 -54.915 1.00 4.20 H new ATOM 0 HG3 LYS A 56 16.270 -12.389 -55.551 1.00 4.20 H new ATOM 0 HD2 LYS A 56 16.408 -10.184 -54.708 1.00 4.51 H new ATOM 0 HD3 LYS A 56 15.516 -11.056 -53.478 1.00 4.51 H new ATOM 0 HE2 LYS A 56 17.390 -11.166 -52.018 1.00 33.14 H new ATOM 0 HE3 LYS A 56 18.529 -10.810 -53.301 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 18.187 -8.898 -51.877 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 17.624 -8.562 -53.443 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 16.520 -8.907 -52.199 1.00 51.13 H new ATOM 688 N ASP A 57 15.189 -15.973 -52.396 1.00 34.30 N ATOM 689 CA ASP A 57 15.229 -17.383 -52.029 1.00 4.32 C ATOM 690 C ASP A 57 14.753 -17.585 -50.595 1.00 71.11 C ATOM 691 O ASP A 57 14.948 -16.722 -49.738 1.00 21.13 O ATOM 692 CB ASP A 57 16.647 -17.933 -52.191 1.00 1.12 C ATOM 693 CG ASP A 57 16.759 -18.915 -53.343 1.00 14.23 C ATOM 694 OD1 ASP A 57 15.810 -19.700 -53.547 1.00 44.13 O ATOM 695 OD2 ASP A 57 17.794 -18.895 -54.039 1.00 70.23 O ATOM 0 H ASP A 57 15.126 -15.333 -51.604 1.00 34.30 H new ATOM 0 HA ASP A 57 14.558 -17.926 -52.695 1.00 4.32 H new ATOM 0 HB2 ASP A 57 17.338 -17.106 -52.354 1.00 1.12 H new ATOM 0 HB3 ASP A 57 16.951 -18.425 -51.267 1.00 1.12 H new ATOM 700 N CYS A 58 14.127 -18.728 -50.340 1.00 21.21 N ATOM 701 CA CYS A 58 13.621 -19.043 -49.009 1.00 3.22 C ATOM 702 C CYS A 58 14.768 -19.282 -48.033 1.00 54.11 C ATOM 703 O CYS A 58 14.732 -18.824 -46.891 1.00 75.20 O ATOM 704 CB CYS A 58 12.715 -20.275 -49.063 1.00 64.10 C ATOM 705 SG CYS A 58 12.196 -20.880 -47.440 1.00 23.34 S ATOM 0 H CYS A 58 13.958 -19.453 -51.038 1.00 21.21 H new ATOM 0 HA CYS A 58 13.041 -18.190 -48.657 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.829 -20.036 -49.650 1.00 64.10 H new ATOM 0 HB3 CYS A 58 13.238 -21.075 -49.587 1.00 64.10 H new ATOM 0 HG CYS A 58 12.097 -19.880 -46.615 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.438 -8.301 -34.235 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.897 -22.113 -45.517 1.00 51.10 ZN