USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=23 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 48 CYS SG : rot 180:sc= -0.195 USER MOD Set 1.2: A 58 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 45 CYS SG : rot -6:sc= 0.914 USER MOD Set 2.2: A 53 HIS : no HD1:sc= -1.63 X(o=-0.72,f=-0.55) USER MOD Set 3.1: A 17 CYS SG : rot 72:sc= -0.122 USER MOD Set 3.2: A 22 SER OG : rot -137:sc= 0.774 USER MOD Set 3.3: A 35 CYS SG : rot 170:sc= 0.518 USER MOD Set 3.4: A 40 CYS SG : rot -123:sc= 0.594 USER MOD Single : A 13 SER OG : rot 27:sc= 0.0745 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.0319 USER MOD Single : A 21 ASN :FLIP amide:sc= -2.67 F(o=-3.4,f=-2.7) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= -0.0816 (180deg=-0.679) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0105 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.254 K(o=-0.25,f=-1.6!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= -0.485 USER MOD Single : A 46 THR OG1 : rot -20:sc= 0.394 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 CYS SG : rot 65:sc= 0.373 USER MOD Single : A 51 ASN :FLIP amide:sc= 0.0684 F(o=-0.83,f=0.068) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.744 USER MOD Single : A 54 THR OG1 : rot 40:sc= 0.0395! USER MOD Single : A 55 THR OG1 : rot 74:sc= 0.219 USER MOD Single : A 56 LYS NZ :NH3+ -166:sc=-0.00788 (180deg=-0.123) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 0.450 -14.866 -28.576 1.00 54.55 N ATOM 2 CA SER A 13 -0.084 -15.522 -29.763 1.00 62.22 C ATOM 3 C SER A 13 0.869 -15.369 -30.945 1.00 1.40 C ATOM 4 O SER A 13 0.715 -16.030 -31.973 1.00 3.22 O ATOM 5 CB SER A 13 -1.454 -14.943 -30.121 1.00 43.24 C ATOM 6 OG SER A 13 -2.368 -15.098 -29.049 1.00 61.21 O ATOM 0 HA SER A 13 -0.193 -16.584 -29.541 1.00 62.22 H new ATOM 0 HB2 SER A 13 -1.353 -13.886 -30.367 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.842 -15.441 -31.009 1.00 43.24 H new ATOM 0 HG SER A 13 -1.877 -15.125 -28.202 1.00 61.21 H new ATOM 12 N LEU A 14 1.855 -14.491 -30.790 1.00 72.42 N ATOM 13 CA LEU A 14 2.835 -14.249 -31.843 1.00 21.44 C ATOM 14 C LEU A 14 4.058 -15.143 -31.665 1.00 53.30 C ATOM 15 O LEU A 14 4.239 -15.764 -30.618 1.00 32.42 O ATOM 16 CB LEU A 14 3.260 -12.779 -31.843 1.00 41.33 C ATOM 17 CG LEU A 14 2.131 -11.754 -31.961 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.647 -10.459 -32.570 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.986 -12.316 -32.789 1.00 11.13 C ATOM 0 H LEU A 14 1.996 -13.936 -29.946 1.00 72.42 H new ATOM 0 HA LEU A 14 2.370 -14.487 -32.800 1.00 21.44 H new ATOM 0 HB2 LEU A 14 3.809 -12.580 -30.923 1.00 41.33 H new ATOM 0 HB3 LEU A 14 3.954 -12.622 -32.669 1.00 41.33 H new ATOM 0 HG LEU A 14 1.757 -11.537 -30.961 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.830 -9.742 -32.646 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.433 -10.047 -31.937 1.00 51.12 H new ATOM 0 HD13 LEU A 14 3.048 -10.659 -33.564 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.192 -11.573 -32.863 1.00 11.13 H new ATOM 0 HD22 LEU A 14 1.346 -12.562 -33.788 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.599 -13.216 -32.311 1.00 11.13 H new ATOM 31 N LYS A 15 4.896 -15.203 -32.695 1.00 1.33 N ATOM 32 CA LYS A 15 6.104 -16.018 -32.653 1.00 64.40 C ATOM 33 C LYS A 15 7.231 -15.284 -31.932 1.00 61.14 C ATOM 34 O LYS A 15 7.037 -14.182 -31.419 1.00 41.43 O ATOM 35 CB LYS A 15 6.546 -16.386 -34.070 1.00 20.11 C ATOM 36 CG LYS A 15 5.397 -16.786 -34.980 1.00 42.40 C ATOM 37 CD LYS A 15 4.576 -17.914 -34.378 1.00 32.14 C ATOM 38 CE LYS A 15 5.411 -19.169 -34.181 1.00 34.20 C ATOM 39 NZ LYS A 15 4.585 -20.406 -34.265 1.00 24.40 N ATOM 0 H LYS A 15 4.760 -14.696 -33.570 1.00 1.33 H new ATOM 0 HA LYS A 15 5.877 -16.931 -32.102 1.00 64.40 H new ATOM 0 HB2 LYS A 15 7.069 -15.537 -34.511 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.260 -17.208 -34.017 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.756 -15.923 -35.158 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.790 -17.097 -35.948 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.166 -17.595 -33.420 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.730 -18.137 -35.029 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.196 -19.205 -34.936 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.905 -19.128 -33.210 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.192 -21.239 -34.125 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 3.852 -20.384 -33.528 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.134 -20.459 -35.201 1.00 24.40 H new ATOM 53 N ALA A 16 8.407 -15.902 -31.898 1.00 11.23 N ATOM 54 CA ALA A 16 9.565 -15.305 -31.245 1.00 35.12 C ATOM 55 C ALA A 16 10.674 -15.015 -32.250 1.00 51.43 C ATOM 56 O ALA A 16 11.261 -15.932 -32.824 1.00 20.24 O ATOM 57 CB ALA A 16 10.077 -16.219 -30.141 1.00 5.14 C ATOM 0 H ALA A 16 8.583 -16.816 -32.315 1.00 11.23 H new ATOM 0 HA ALA A 16 9.254 -14.358 -30.804 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.942 -15.761 -29.661 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.291 -16.372 -29.402 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.365 -17.179 -30.568 1.00 5.14 H new ATOM 63 N CYS A 17 10.956 -13.733 -32.458 1.00 62.20 N ATOM 64 CA CYS A 17 11.993 -13.321 -33.397 1.00 74.52 C ATOM 65 C CYS A 17 13.310 -14.031 -33.096 1.00 62.20 C ATOM 66 O CYS A 17 13.550 -14.464 -31.969 1.00 40.35 O ATOM 67 CB CYS A 17 12.193 -11.806 -33.336 1.00 41.25 C ATOM 68 SG CYS A 17 13.109 -11.126 -34.739 1.00 12.21 S ATOM 0 H CYS A 17 10.481 -12.962 -31.989 1.00 62.20 H new ATOM 0 HA CYS A 17 11.671 -13.598 -34.401 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.217 -11.323 -33.284 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.721 -11.557 -32.416 1.00 41.25 H new ATOM 0 HG CYS A 17 12.361 -11.158 -35.802 1.00 12.21 H new ATOM 74 N ILE A 18 14.157 -14.149 -34.113 1.00 63.34 N ATOM 75 CA ILE A 18 15.448 -14.808 -33.958 1.00 40.43 C ATOM 76 C ILE A 18 16.481 -13.860 -33.357 1.00 70.44 C ATOM 77 O ILE A 18 17.635 -14.233 -33.151 1.00 15.35 O ATOM 78 CB ILE A 18 15.976 -15.337 -35.305 1.00 24.24 C ATOM 79 CG1 ILE A 18 16.138 -14.185 -36.301 1.00 11.34 C ATOM 80 CG2 ILE A 18 15.039 -16.398 -35.861 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.670 -14.623 -37.647 1.00 72.43 C ATOM 0 H ILE A 18 13.973 -13.797 -35.052 1.00 63.34 H new ATOM 0 HA ILE A 18 15.293 -15.649 -33.282 1.00 40.43 H new ATOM 0 HB ILE A 18 16.953 -15.793 -35.143 1.00 24.24 H new ATOM 0 HG12 ILE A 18 15.173 -13.698 -36.441 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.812 -13.441 -35.877 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.426 -16.762 -36.813 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.969 -17.227 -35.157 1.00 41.20 H new ATOM 0 HG23 ILE A 18 14.050 -15.966 -36.012 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.760 -13.757 -38.302 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.649 -15.084 -37.519 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.985 -15.345 -38.092 1.00 72.43 H new ATOM 93 N ARG A 19 16.055 -12.633 -33.075 1.00 35.11 N ATOM 94 CA ARG A 19 16.942 -11.631 -32.496 1.00 51.21 C ATOM 95 C ARG A 19 16.728 -11.519 -30.990 1.00 31.31 C ATOM 96 O ARG A 19 17.655 -11.713 -30.205 1.00 23.30 O ATOM 97 CB ARG A 19 16.711 -10.270 -33.157 1.00 13.22 C ATOM 98 CG ARG A 19 16.827 -10.302 -34.672 1.00 53.33 C ATOM 99 CD ARG A 19 17.197 -8.937 -35.231 1.00 14.43 C ATOM 100 NE ARG A 19 18.638 -8.699 -35.188 1.00 15.31 N ATOM 101 CZ ARG A 19 19.197 -7.525 -35.455 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.442 -6.485 -35.781 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.516 -7.388 -35.395 1.00 0.44 N ATOM 0 H ARG A 19 15.102 -12.309 -33.238 1.00 35.11 H new ATOM 0 HA ARG A 19 17.970 -11.946 -32.677 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.720 -9.907 -32.884 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.433 -9.556 -32.761 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.581 -11.033 -34.965 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.881 -10.629 -35.104 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.848 -8.860 -36.261 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.685 -8.161 -34.662 1.00 14.43 H new ATOM 0 HE ARG A 19 19.248 -9.478 -34.939 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.428 -6.585 -35.827 1.00 25.50 H new ATOM 0 HH12 ARG A 19 18.875 -5.584 -35.985 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.101 -8.185 -35.144 1.00 0.44 H new ATOM 0 HH22 ARG A 19 20.945 -6.486 -35.600 1.00 0.44 H new ATOM 117 N CYS A 20 15.499 -11.205 -30.595 1.00 40.24 N ATOM 118 CA CYS A 20 15.162 -11.066 -29.183 1.00 64.12 C ATOM 119 C CYS A 20 13.822 -11.728 -28.876 1.00 61.01 C ATOM 120 O CYS A 20 13.085 -11.282 -27.997 1.00 15.34 O ATOM 121 CB CYS A 20 15.116 -9.589 -28.790 1.00 44.34 C ATOM 122 SG CYS A 20 14.125 -8.561 -29.900 1.00 71.43 S ATOM 0 H CYS A 20 14.720 -11.042 -31.233 1.00 40.24 H new ATOM 0 HA CYS A 20 15.936 -11.565 -28.600 1.00 64.12 H new ATOM 0 HB2 CYS A 20 14.715 -9.505 -27.780 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.134 -9.199 -28.763 1.00 44.34 H new ATOM 0 HG CYS A 20 14.145 -7.329 -29.484 1.00 71.43 H new ATOM 128 N ASN A 21 13.514 -12.795 -29.606 1.00 52.45 N ATOM 129 CA ASN A 21 12.263 -13.518 -29.413 1.00 43.11 C ATOM 130 C ASN A 21 11.105 -12.551 -29.184 1.00 25.21 C ATOM 131 O ASN A 21 10.391 -12.646 -28.186 1.00 11.14 O ATOM 132 CB ASN A 21 12.382 -14.478 -28.227 1.00 25.00 C ATOM 133 CG ASN A 21 12.779 -13.769 -26.946 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.081 -13.687 -26.696 1.00 52.22 O flip ATOM 135 ND2 ASN A 21 11.926 -13.300 -26.193 1.00 70.13 N flip ATOM 0 H ASN A 21 14.114 -13.178 -30.337 1.00 52.45 H new ATOM 0 HA ASN A 21 12.061 -14.091 -30.318 1.00 43.11 H new ATOM 0 HB2 ASN A 21 11.429 -14.986 -28.077 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.120 -15.246 -28.458 1.00 25.00 H new ATOM 0 HD21 ASN A 21 10.937 -13.387 -26.426 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.208 -12.824 -25.336 1.00 70.13 H new ATOM 142 N SER A 22 10.927 -11.619 -30.116 1.00 72.44 N ATOM 143 CA SER A 22 9.859 -10.632 -30.015 1.00 71.51 C ATOM 144 C SER A 22 8.567 -11.165 -30.628 1.00 60.42 C ATOM 145 O SER A 22 8.569 -12.100 -31.429 1.00 13.13 O ATOM 146 CB SER A 22 10.269 -9.333 -30.711 1.00 40.32 C ATOM 147 OG SER A 22 9.222 -8.841 -31.530 1.00 55.02 O ATOM 0 H SER A 22 11.509 -11.527 -30.949 1.00 72.44 H new ATOM 0 HA SER A 22 9.683 -10.430 -28.958 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.533 -8.584 -29.964 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.158 -9.506 -31.317 1.00 40.32 H new ATOM 0 HG SER A 22 9.591 -8.539 -32.386 1.00 55.02 H new ATOM 153 N PRO A 23 7.436 -10.557 -30.241 1.00 72.43 N ATOM 154 CA PRO A 23 6.115 -10.952 -30.740 1.00 15.11 C ATOM 155 C PRO A 23 5.920 -10.598 -32.210 1.00 53.44 C ATOM 156 O PRO A 23 5.681 -9.440 -32.553 1.00 32.33 O ATOM 157 CB PRO A 23 5.150 -10.148 -29.864 1.00 14.23 C ATOM 158 CG PRO A 23 5.937 -8.963 -29.423 1.00 55.40 C ATOM 159 CD PRO A 23 7.358 -9.435 -29.290 1.00 62.45 C ATOM 0 HA PRO A 23 5.965 -12.030 -30.686 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.263 -9.849 -30.423 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.806 -10.735 -29.012 1.00 14.23 H new ATOM 0 HG2 PRO A 23 5.861 -8.153 -30.148 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.563 -8.578 -28.474 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.068 -8.647 -29.540 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.582 -9.755 -28.272 1.00 62.45 H new ATOM 167 N ALA A 24 6.023 -11.602 -33.074 1.00 62.21 N ATOM 168 CA ALA A 24 5.856 -11.396 -34.508 1.00 41.21 C ATOM 169 C ALA A 24 4.520 -11.951 -34.990 1.00 65.22 C ATOM 170 O ALA A 24 4.247 -13.144 -34.859 1.00 50.24 O ATOM 171 CB ALA A 24 7.004 -12.040 -35.271 1.00 33.23 C ATOM 0 H ALA A 24 6.221 -12.566 -32.807 1.00 62.21 H new ATOM 0 HA ALA A 24 5.864 -10.323 -34.700 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.866 -11.878 -36.340 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.947 -11.593 -34.955 1.00 33.23 H new ATOM 0 HB3 ALA A 24 7.023 -13.110 -35.065 1.00 33.23 H new ATOM 177 N LYS A 25 3.688 -11.078 -35.547 1.00 1.21 N ATOM 178 CA LYS A 25 2.380 -11.480 -36.050 1.00 31.24 C ATOM 179 C LYS A 25 2.497 -12.700 -36.957 1.00 23.15 C ATOM 180 O LYS A 25 3.039 -12.616 -38.059 1.00 34.45 O ATOM 181 CB LYS A 25 1.726 -10.325 -36.813 1.00 11.43 C ATOM 182 CG LYS A 25 0.211 -10.311 -36.714 1.00 64.31 C ATOM 183 CD LYS A 25 -0.411 -11.449 -37.507 1.00 22.54 C ATOM 184 CE LYS A 25 -1.134 -12.430 -36.598 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.194 -11.764 -35.792 1.00 72.30 N ATOM 0 H LYS A 25 3.897 -10.086 -35.662 1.00 1.21 H new ATOM 0 HA LYS A 25 1.756 -11.743 -35.196 1.00 31.24 H new ATOM 0 HB2 LYS A 25 2.115 -9.381 -36.431 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.013 -10.386 -37.863 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.087 -10.390 -35.668 1.00 64.31 H new ATOM 0 HG3 LYS A 25 -0.170 -9.359 -37.083 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.111 -11.045 -38.238 1.00 22.54 H new ATOM 0 HD3 LYS A 25 0.365 -11.972 -38.065 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.580 -13.222 -37.200 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.414 -12.904 -35.930 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.967 -12.436 -35.611 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -1.793 -11.446 -34.887 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -2.563 -10.944 -36.314 1.00 72.30 H new ATOM 199 N TYR A 26 1.985 -13.832 -36.488 1.00 14.54 N ATOM 200 CA TYR A 26 2.033 -15.070 -37.256 1.00 5.43 C ATOM 201 C TYR A 26 0.866 -15.149 -38.235 1.00 41.45 C ATOM 202 O TYR A 26 -0.293 -14.990 -37.852 1.00 13.24 O ATOM 203 CB TYR A 26 2.010 -16.279 -36.319 1.00 74.34 C ATOM 204 CG TYR A 26 1.774 -17.592 -37.030 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.432 -17.888 -38.217 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.895 -18.537 -36.515 1.00 43.44 C ATOM 207 CE1 TYR A 26 2.220 -19.087 -38.872 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.678 -19.738 -37.161 1.00 11.23 C ATOM 209 CZ TYR A 26 1.343 -20.009 -38.339 1.00 31.42 C ATOM 210 OH TYR A 26 1.128 -21.204 -38.986 1.00 2.15 O ATOM 0 H TYR A 26 1.531 -13.918 -35.578 1.00 14.54 H new ATOM 0 HA TYR A 26 2.963 -15.078 -37.825 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.958 -16.331 -35.783 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.229 -16.134 -35.572 1.00 74.34 H new ATOM 0 HD1 TYR A 26 3.121 -17.169 -38.635 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.372 -18.328 -35.593 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.738 -19.301 -39.795 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.009 -20.461 -36.746 1.00 11.23 H new ATOM 0 HH TYR A 26 0.483 -21.740 -38.478 1.00 2.15 H new ATOM 220 N ASP A 27 1.181 -15.397 -39.502 1.00 73.02 N ATOM 221 CA ASP A 27 0.159 -15.500 -40.538 1.00 4.15 C ATOM 222 C ASP A 27 0.127 -16.904 -41.132 1.00 35.32 C ATOM 223 O ASP A 27 0.800 -17.185 -42.125 1.00 41.34 O ATOM 224 CB ASP A 27 0.417 -14.472 -41.641 1.00 31.34 C ATOM 225 CG ASP A 27 -0.523 -13.285 -41.557 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.706 -13.488 -41.212 1.00 1.34 O ATOM 227 OD2 ASP A 27 -0.076 -12.153 -41.838 1.00 24.34 O ATOM 0 H ASP A 27 2.135 -15.530 -39.836 1.00 73.02 H new ATOM 0 HA ASP A 27 -0.809 -15.297 -40.081 1.00 4.15 H new ATOM 0 HB2 ASP A 27 1.447 -14.122 -41.574 1.00 31.34 H new ATOM 0 HB3 ASP A 27 0.306 -14.951 -42.614 1.00 31.34 H new ATOM 232 N CYS A 28 -0.658 -17.782 -40.518 1.00 72.43 N ATOM 233 CA CYS A 28 -0.777 -19.159 -40.985 1.00 42.21 C ATOM 234 C CYS A 28 -1.115 -19.202 -42.472 1.00 42.24 C ATOM 235 O CYS A 28 -0.808 -20.174 -43.161 1.00 13.44 O ATOM 236 CB CYS A 28 -1.848 -19.901 -40.184 1.00 63.42 C ATOM 237 SG CYS A 28 -3.444 -19.053 -40.125 1.00 43.22 S ATOM 0 H CYS A 28 -1.222 -17.565 -39.696 1.00 72.43 H new ATOM 0 HA CYS A 28 0.184 -19.651 -40.835 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -1.990 -20.891 -40.618 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.489 -20.048 -39.165 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.285 -19.758 -39.428 1.00 43.22 H new ATOM 243 N TYR A 29 -1.751 -18.143 -42.958 1.00 21.53 N ATOM 244 CA TYR A 29 -2.136 -18.061 -44.362 1.00 33.20 C ATOM 245 C TYR A 29 -0.954 -18.384 -45.270 1.00 53.22 C ATOM 246 O TYR A 29 -1.067 -19.196 -46.191 1.00 74.22 O ATOM 247 CB TYR A 29 -2.674 -16.665 -44.685 1.00 74.22 C ATOM 248 CG TYR A 29 -4.049 -16.676 -45.312 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.192 -16.771 -44.527 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.207 -16.594 -46.690 1.00 41.51 C ATOM 251 CE1 TYR A 29 -6.451 -16.783 -45.095 1.00 1.15 C ATOM 252 CE2 TYR A 29 -5.462 -16.603 -47.268 1.00 70.24 C ATOM 253 CZ TYR A 29 -6.580 -16.697 -46.465 1.00 14.31 C ATOM 254 OH TYR A 29 -7.833 -16.709 -47.037 1.00 20.23 O ATOM 0 H TYR A 29 -2.011 -17.329 -42.401 1.00 21.53 H new ATOM 0 HA TYR A 29 -2.921 -18.796 -44.541 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -2.707 -16.076 -43.768 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -1.980 -16.165 -45.360 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.094 -16.837 -43.453 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -3.333 -16.522 -47.321 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.329 -16.859 -44.470 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -5.567 -16.537 -48.341 1.00 70.24 H new ATOM 0 HH TYR A 29 -7.749 -16.640 -48.011 1.00 20.23 H new ATOM 264 N LEU A 30 0.180 -17.746 -45.005 1.00 4.24 N ATOM 265 CA LEU A 30 1.385 -17.965 -45.797 1.00 14.30 C ATOM 266 C LEU A 30 2.538 -18.437 -44.916 1.00 30.32 C ATOM 267 O LEU A 30 3.696 -18.422 -45.333 1.00 44.31 O ATOM 268 CB LEU A 30 1.780 -16.681 -46.529 1.00 14.34 C ATOM 269 CG LEU A 30 0.709 -16.065 -47.430 1.00 4.02 C ATOM 270 CD1 LEU A 30 1.295 -14.935 -48.261 1.00 62.44 C ATOM 271 CD2 LEU A 30 0.095 -17.129 -48.331 1.00 31.10 C ATOM 0 H LEU A 30 0.291 -17.072 -44.247 1.00 4.24 H new ATOM 0 HA LEU A 30 1.171 -18.742 -46.531 1.00 14.30 H new ATOM 0 HB2 LEU A 30 2.072 -15.939 -45.786 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.661 -16.889 -47.136 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.077 -15.653 -46.798 1.00 4.02 H new ATOM 0 HD11 LEU A 30 0.518 -14.509 -48.896 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.687 -14.162 -47.600 1.00 62.44 H new ATOM 0 HD13 LEU A 30 2.101 -15.322 -48.884 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -0.665 -16.674 -48.966 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.872 -17.570 -48.955 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.362 -17.906 -47.718 1.00 31.10 H new ATOM 283 N GLN A 31 2.211 -18.855 -43.698 1.00 30.13 N ATOM 284 CA GLN A 31 3.219 -19.333 -42.758 1.00 62.14 C ATOM 285 C GLN A 31 4.369 -18.336 -42.642 1.00 23.35 C ATOM 286 O GLN A 31 5.533 -18.694 -42.819 1.00 45.25 O ATOM 287 CB GLN A 31 3.754 -20.696 -43.201 1.00 64.41 C ATOM 288 CG GLN A 31 2.760 -21.830 -43.011 1.00 15.13 C ATOM 289 CD GLN A 31 1.854 -22.018 -44.213 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.244 -21.745 -45.348 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.636 -22.487 -43.968 1.00 32.40 N ATOM 0 H GLN A 31 1.257 -18.873 -43.338 1.00 30.13 H new ATOM 0 HA GLN A 31 2.749 -19.435 -41.780 1.00 62.14 H new ATOM 0 HB2 GLN A 31 4.035 -20.642 -44.253 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.661 -20.921 -42.640 1.00 64.41 H new ATOM 0 HG2 GLN A 31 3.303 -22.756 -42.821 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.151 -21.631 -42.129 1.00 15.13 H new ATOM 0 HE21 GLN A 31 0.355 -22.700 -43.011 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.018 -22.634 -44.737 1.00 32.40 H new ATOM 300 N ARG A 32 4.033 -17.086 -42.342 1.00 62.41 N ATOM 301 CA ARG A 32 5.036 -16.038 -42.202 1.00 24.12 C ATOM 302 C ARG A 32 4.787 -15.210 -40.945 1.00 22.40 C ATOM 303 O ARG A 32 3.642 -14.938 -40.586 1.00 34.44 O ATOM 304 CB ARG A 32 5.031 -15.130 -43.433 1.00 34.23 C ATOM 305 CG ARG A 32 3.677 -14.500 -43.719 1.00 2.22 C ATOM 306 CD ARG A 32 3.805 -13.013 -44.012 1.00 13.30 C ATOM 307 NE ARG A 32 4.814 -12.741 -45.031 1.00 43.31 N ATOM 308 CZ ARG A 32 5.035 -11.536 -45.544 1.00 52.04 C ATOM 309 NH1 ARG A 32 4.321 -10.497 -45.134 1.00 74.14 N ATOM 310 NH2 ARG A 32 5.972 -11.367 -46.468 1.00 70.13 N ATOM 0 H ARG A 32 3.074 -16.774 -42.191 1.00 62.41 H new ATOM 0 HA ARG A 32 6.012 -16.515 -42.114 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.768 -14.339 -43.294 1.00 34.23 H new ATOM 0 HB3 ARG A 32 5.344 -15.708 -44.302 1.00 34.23 H new ATOM 0 HG2 ARG A 32 3.214 -15.001 -44.569 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.018 -14.648 -42.864 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.842 -12.625 -44.343 1.00 13.30 H new ATOM 0 HD3 ARG A 32 4.064 -12.484 -43.095 1.00 13.30 H new ATOM 0 HE ARG A 32 5.381 -13.519 -45.368 1.00 43.31 H new ATOM 0 HH11 ARG A 32 3.600 -10.622 -44.423 1.00 74.14 H new ATOM 0 HH12 ARG A 32 4.492 -9.572 -45.529 1.00 74.14 H new ATOM 0 HH21 ARG A 32 6.524 -12.163 -46.786 1.00 70.13 H new ATOM 0 HH22 ARG A 32 6.140 -10.441 -46.861 1.00 70.13 H new ATOM 324 N ALA A 33 5.867 -14.815 -40.279 1.00 72.40 N ATOM 325 CA ALA A 33 5.766 -14.016 -39.064 1.00 21.14 C ATOM 326 C ALA A 33 6.245 -12.589 -39.302 1.00 52.21 C ATOM 327 O ALA A 33 7.198 -12.359 -40.046 1.00 45.10 O ATOM 328 CB ALA A 33 6.564 -14.662 -37.940 1.00 72.44 C ATOM 0 H ALA A 33 6.822 -15.035 -40.561 1.00 72.40 H new ATOM 0 HA ALA A 33 4.716 -13.974 -38.773 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.480 -14.055 -37.039 1.00 72.44 H new ATOM 0 HB2 ALA A 33 6.173 -15.660 -37.743 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.612 -14.734 -38.232 1.00 72.44 H new ATOM 334 N THR A 34 5.577 -11.631 -38.666 1.00 23.15 N ATOM 335 CA THR A 34 5.933 -10.225 -38.810 1.00 33.41 C ATOM 336 C THR A 34 6.289 -9.607 -37.463 1.00 5.30 C ATOM 337 O THR A 34 5.406 -9.266 -36.674 1.00 54.04 O ATOM 338 CB THR A 34 4.786 -9.418 -39.447 1.00 43.13 C ATOM 339 OG1 THR A 34 3.710 -10.292 -39.801 1.00 65.22 O ATOM 340 CG2 THR A 34 5.270 -8.673 -40.683 1.00 71.24 C ATOM 0 H THR A 34 4.786 -11.804 -38.046 1.00 23.15 H new ATOM 0 HA THR A 34 6.803 -10.184 -39.465 1.00 33.41 H new ATOM 0 HB THR A 34 4.435 -8.689 -38.717 1.00 43.13 H new ATOM 0 HG1 THR A 34 2.984 -9.771 -40.204 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.443 -8.110 -41.116 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.069 -7.986 -40.404 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.645 -9.388 -41.415 1.00 71.24 H new ATOM 348 N CYS A 35 7.584 -9.464 -37.206 1.00 73.14 N ATOM 349 CA CYS A 35 8.055 -8.886 -35.953 1.00 75.31 C ATOM 350 C CYS A 35 7.371 -7.551 -35.679 1.00 1.03 C ATOM 351 O CYS A 35 7.507 -6.601 -36.451 1.00 30.33 O ATOM 352 CB CYS A 35 9.573 -8.697 -35.993 1.00 1.31 C ATOM 353 SG CYS A 35 10.296 -8.196 -34.414 1.00 73.42 S ATOM 0 H CYS A 35 8.326 -9.740 -37.849 1.00 73.14 H new ATOM 0 HA CYS A 35 7.803 -9.575 -35.146 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.036 -9.630 -36.313 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.815 -7.947 -36.746 1.00 1.31 H new ATOM 0 HG CYS A 35 11.592 -8.269 -34.488 1.00 73.42 H new ATOM 359 N LYS A 36 6.635 -7.485 -34.574 1.00 32.33 N ATOM 360 CA LYS A 36 5.929 -6.266 -34.197 1.00 1.23 C ATOM 361 C LYS A 36 6.906 -5.194 -33.726 1.00 72.43 C ATOM 362 O LYS A 36 6.617 -4.000 -33.803 1.00 75.23 O ATOM 363 CB LYS A 36 4.911 -6.563 -33.094 1.00 33.23 C ATOM 364 CG LYS A 36 3.745 -7.421 -33.556 1.00 74.31 C ATOM 365 CD LYS A 36 2.632 -6.575 -34.151 1.00 42.52 C ATOM 366 CE LYS A 36 2.890 -6.264 -35.617 1.00 43.52 C ATOM 367 NZ LYS A 36 3.024 -4.800 -35.859 1.00 24.20 N ATOM 0 H LYS A 36 6.512 -8.262 -33.924 1.00 32.33 H new ATOM 0 HA LYS A 36 5.405 -5.893 -35.077 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.417 -7.066 -32.270 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.526 -5.621 -32.704 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.093 -8.140 -34.298 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.357 -7.994 -32.714 1.00 74.31 H new ATOM 0 HD2 LYS A 36 1.682 -7.100 -34.051 1.00 42.52 H new ATOM 0 HD3 LYS A 36 2.542 -5.644 -33.591 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.799 -6.770 -35.941 1.00 43.52 H new ATOM 0 HE3 LYS A 36 2.073 -6.659 -36.221 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 3.199 -4.630 -36.870 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 2.147 -4.319 -35.574 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 3.820 -4.428 -35.302 1.00 24.20 H new ATOM 381 N ARG A 37 8.065 -5.628 -33.240 1.00 23.51 N ATOM 382 CA ARG A 37 9.085 -4.706 -32.757 1.00 24.52 C ATOM 383 C ARG A 37 9.394 -3.640 -33.805 1.00 41.40 C ATOM 384 O ARG A 37 9.889 -3.948 -34.889 1.00 10.41 O ATOM 385 CB ARG A 37 10.362 -5.467 -32.397 1.00 54.40 C ATOM 386 CG ARG A 37 11.228 -4.751 -31.372 1.00 3.43 C ATOM 387 CD ARG A 37 11.637 -5.682 -30.241 1.00 15.42 C ATOM 388 NE ARG A 37 11.750 -4.977 -28.967 1.00 74.32 N ATOM 389 CZ ARG A 37 11.771 -5.590 -27.788 1.00 41.30 C ATOM 390 NH1 ARG A 37 11.689 -6.911 -27.722 1.00 71.50 N ATOM 391 NH2 ARG A 37 11.877 -4.880 -26.673 1.00 51.00 N ATOM 0 H ARG A 37 8.320 -6.613 -33.171 1.00 23.51 H new ATOM 0 HA ARG A 37 8.700 -4.213 -31.864 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.093 -6.450 -32.010 1.00 54.40 H new ATOM 0 HB3 ARG A 37 10.946 -5.630 -33.303 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.119 -4.356 -31.860 1.00 3.43 H new ATOM 0 HG3 ARG A 37 10.683 -3.899 -30.965 1.00 3.43 H new ATOM 0 HD2 ARG A 37 10.904 -6.484 -30.148 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.592 -6.149 -30.483 1.00 15.42 H new ATOM 0 HE ARG A 37 11.816 -3.959 -28.983 1.00 74.32 H new ATOM 0 HH11 ARG A 37 11.610 -7.460 -28.578 1.00 71.50 H new ATOM 0 HH12 ARG A 37 11.705 -7.378 -26.816 1.00 71.50 H new ATOM 0 HH21 ARG A 37 11.942 -3.863 -26.720 1.00 51.00 H new ATOM 0 HH22 ARG A 37 11.893 -5.351 -25.768 1.00 51.00 H new ATOM 405 N GLU A 38 9.097 -2.387 -33.473 1.00 11.22 N ATOM 406 CA GLU A 38 9.342 -1.277 -34.386 1.00 72.42 C ATOM 407 C GLU A 38 10.787 -1.284 -34.876 1.00 51.14 C ATOM 408 O GLU A 38 11.072 -0.900 -36.010 1.00 12.24 O ATOM 409 CB GLU A 38 9.031 0.054 -33.701 1.00 2.35 C ATOM 410 CG GLU A 38 9.020 1.241 -34.651 1.00 42.51 C ATOM 411 CD GLU A 38 7.936 1.132 -35.706 1.00 73.45 C ATOM 412 OE1 GLU A 38 6.824 0.675 -35.369 1.00 11.11 O ATOM 413 OE2 GLU A 38 8.201 1.506 -36.867 1.00 1.51 O ATOM 0 H GLU A 38 8.687 -2.116 -32.579 1.00 11.22 H new ATOM 0 HA GLU A 38 8.684 -1.397 -35.247 1.00 72.42 H new ATOM 0 HB2 GLU A 38 8.060 -0.017 -33.211 1.00 2.35 H new ATOM 0 HB3 GLU A 38 9.770 0.232 -32.919 1.00 2.35 H new ATOM 0 HG2 GLU A 38 8.875 2.158 -34.080 1.00 42.51 H new ATOM 0 HG3 GLU A 38 9.991 1.320 -35.140 1.00 42.51 H new ATOM 420 N GLY A 39 11.697 -1.726 -34.012 1.00 41.14 N ATOM 421 CA GLY A 39 13.101 -1.775 -34.373 1.00 53.24 C ATOM 422 C GLY A 39 13.379 -2.764 -35.487 1.00 45.11 C ATOM 423 O GLY A 39 14.323 -2.591 -36.259 1.00 31.14 O ATOM 0 H GLY A 39 11.486 -2.051 -33.068 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.428 -0.782 -34.683 1.00 53.24 H new ATOM 0 HA3 GLY A 39 13.689 -2.045 -33.496 1.00 53.24 H new ATOM 427 N CYS A 40 12.558 -3.804 -35.571 1.00 64.25 N ATOM 428 CA CYS A 40 12.721 -4.828 -36.597 1.00 15.44 C ATOM 429 C CYS A 40 11.707 -4.637 -37.721 1.00 64.11 C ATOM 430 O CYS A 40 12.041 -4.137 -38.794 1.00 5.04 O ATOM 431 CB CYS A 40 12.568 -6.222 -35.987 1.00 52.50 C ATOM 432 SG CYS A 40 14.123 -7.130 -35.823 1.00 3.34 S ATOM 0 H CYS A 40 11.772 -3.961 -34.940 1.00 64.25 H new ATOM 0 HA CYS A 40 13.723 -4.732 -37.015 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.109 -6.128 -35.003 1.00 52.50 H new ATOM 0 HB3 CYS A 40 11.883 -6.804 -36.604 1.00 52.50 H new ATOM 0 HG CYS A 40 14.035 -8.259 -36.461 1.00 3.34 H new ATOM 438 N GLY A 41 10.467 -5.042 -37.467 1.00 63.34 N ATOM 439 CA GLY A 41 9.423 -4.909 -38.467 1.00 1.13 C ATOM 440 C GLY A 41 9.845 -5.448 -39.819 1.00 72.40 C ATOM 441 O GLY A 41 9.948 -4.698 -40.790 1.00 30.33 O ATOM 0 H GLY A 41 10.166 -5.460 -36.587 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.532 -5.438 -38.130 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.151 -3.858 -38.567 1.00 1.13 H new ATOM 445 N PHE A 42 10.091 -6.752 -39.884 1.00 73.22 N ATOM 446 CA PHE A 42 10.507 -7.392 -41.127 1.00 70.21 C ATOM 447 C PHE A 42 9.720 -8.677 -41.366 1.00 50.02 C ATOM 448 O PHE A 42 9.324 -9.360 -40.422 1.00 63.35 O ATOM 449 CB PHE A 42 12.006 -7.696 -41.092 1.00 1.45 C ATOM 450 CG PHE A 42 12.380 -8.749 -40.089 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.220 -8.520 -38.732 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.893 -9.968 -40.503 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.563 -9.488 -37.806 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.239 -10.939 -39.582 1.00 1.23 C ATOM 455 CZ PHE A 42 13.075 -10.699 -38.232 1.00 63.12 C ATOM 0 H PHE A 42 10.009 -7.387 -39.090 1.00 73.22 H new ATOM 0 HA PHE A 42 10.303 -6.704 -41.948 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.326 -8.019 -42.083 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.549 -6.779 -40.864 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.823 -7.574 -38.393 1.00 43.14 H new ATOM 0 HD2 PHE A 42 13.024 -10.162 -41.557 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.431 -9.298 -36.751 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.637 -11.885 -39.918 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.346 -11.456 -37.511 1.00 63.12 H new ATOM 465 N ASP A 43 9.499 -9.000 -42.636 1.00 10.15 N ATOM 466 CA ASP A 43 8.760 -10.203 -43.002 1.00 22.42 C ATOM 467 C ASP A 43 9.700 -11.398 -43.134 1.00 12.33 C ATOM 468 O ASP A 43 10.822 -11.267 -43.623 1.00 53.25 O ATOM 469 CB ASP A 43 8.005 -9.984 -44.314 1.00 53.24 C ATOM 470 CG ASP A 43 8.897 -10.144 -45.529 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.003 -11.277 -46.041 1.00 33.01 O ATOM 472 OD2 ASP A 43 9.489 -9.135 -45.967 1.00 54.03 O ATOM 0 H ASP A 43 9.821 -8.445 -43.429 1.00 10.15 H new ATOM 0 HA ASP A 43 8.042 -10.414 -42.210 1.00 22.42 H new ATOM 0 HB2 ASP A 43 7.179 -10.693 -44.377 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.569 -8.985 -44.316 1.00 53.24 H new ATOM 477 N TYR A 44 9.234 -12.561 -42.694 1.00 2.32 N ATOM 478 CA TYR A 44 10.033 -13.779 -42.759 1.00 44.10 C ATOM 479 C TYR A 44 9.177 -15.008 -42.477 1.00 75.24 C ATOM 480 O TYR A 44 8.161 -14.927 -41.785 1.00 34.10 O ATOM 481 CB TYR A 44 11.190 -13.708 -41.761 1.00 33.51 C ATOM 482 CG TYR A 44 10.745 -13.502 -40.331 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.342 -12.250 -39.883 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.727 -14.557 -39.427 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.934 -12.055 -38.577 1.00 42.45 C ATOM 486 CE2 TYR A 44 10.320 -14.372 -38.121 1.00 41.44 C ATOM 487 CZ TYR A 44 9.925 -13.119 -37.701 1.00 43.31 C ATOM 488 OH TYR A 44 9.520 -12.931 -36.399 1.00 24.35 O ATOM 0 H TYR A 44 8.307 -12.686 -42.288 1.00 2.32 H new ATOM 0 HA TYR A 44 10.437 -13.865 -43.768 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.769 -14.629 -41.823 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.855 -12.893 -42.046 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.348 -11.415 -40.567 1.00 1.20 H new ATOM 0 HD2 TYR A 44 11.037 -15.539 -39.752 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.624 -11.075 -38.245 1.00 42.45 H new ATOM 0 HE2 TYR A 44 10.311 -15.204 -37.432 1.00 41.44 H new ATOM 0 HH TYR A 44 9.572 -13.781 -35.914 1.00 24.35 H new ATOM 498 N CYS A 45 9.595 -16.149 -43.015 1.00 24.21 N ATOM 499 CA CYS A 45 8.867 -17.398 -42.823 1.00 33.24 C ATOM 500 C CYS A 45 8.994 -17.884 -41.382 1.00 42.22 C ATOM 501 O CYS A 45 10.099 -18.055 -40.868 1.00 42.24 O ATOM 502 CB CYS A 45 9.386 -18.469 -43.783 1.00 65.31 C ATOM 503 SG CYS A 45 8.098 -19.550 -44.448 1.00 72.22 S ATOM 0 H CYS A 45 10.435 -16.235 -43.588 1.00 24.21 H new ATOM 0 HA CYS A 45 7.814 -17.212 -43.034 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.900 -17.981 -44.611 1.00 65.31 H new ATOM 0 HB3 CYS A 45 10.126 -19.079 -43.264 1.00 65.31 H new ATOM 0 HG CYS A 45 6.966 -19.284 -43.867 1.00 72.22 H new ATOM 509 N THR A 46 7.854 -18.104 -40.734 1.00 45.13 N ATOM 510 CA THR A 46 7.838 -18.568 -39.353 1.00 53.23 C ATOM 511 C THR A 46 8.171 -20.054 -39.267 1.00 75.43 C ATOM 512 O THR A 46 8.310 -20.608 -38.177 1.00 12.30 O ATOM 513 CB THR A 46 6.467 -18.324 -38.694 1.00 33.02 C ATOM 514 OG1 THR A 46 6.452 -18.874 -37.372 1.00 50.32 O ATOM 515 CG2 THR A 46 5.350 -18.946 -39.520 1.00 60.34 C ATOM 0 H THR A 46 6.930 -17.968 -41.144 1.00 45.13 H new ATOM 0 HA THR A 46 8.597 -17.996 -38.820 1.00 53.23 H new ATOM 0 HB THR A 46 6.302 -17.248 -38.641 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.157 -19.549 -37.291 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.392 -18.760 -39.035 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.344 -18.503 -40.516 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.513 -20.021 -39.602 1.00 60.34 H new ATOM 523 N LYS A 47 8.301 -20.693 -40.425 1.00 73.01 N ATOM 524 CA LYS A 47 8.621 -22.115 -40.482 1.00 3.20 C ATOM 525 C LYS A 47 10.098 -22.352 -40.182 1.00 40.13 C ATOM 526 O LYS A 47 10.442 -23.096 -39.263 1.00 32.23 O ATOM 527 CB LYS A 47 8.272 -22.682 -41.860 1.00 12.33 C ATOM 528 CG LYS A 47 6.835 -22.424 -42.278 1.00 54.30 C ATOM 529 CD LYS A 47 5.860 -23.268 -41.475 1.00 42.31 C ATOM 530 CE LYS A 47 5.562 -24.588 -42.170 1.00 5.03 C ATOM 531 NZ LYS A 47 4.724 -25.482 -41.324 1.00 41.35 N ATOM 0 H LYS A 47 8.190 -20.249 -41.336 1.00 73.01 H new ATOM 0 HA LYS A 47 8.028 -22.627 -39.724 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.941 -22.247 -42.603 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.454 -23.757 -41.858 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.600 -21.368 -42.143 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.719 -22.643 -43.339 1.00 54.30 H new ATOM 0 HD2 LYS A 47 6.274 -23.462 -40.486 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.932 -22.715 -41.329 1.00 42.31 H new ATOM 0 HE2 LYS A 47 5.050 -24.395 -43.113 1.00 5.03 H new ATOM 0 HE3 LYS A 47 6.498 -25.090 -42.413 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 4.543 -26.371 -41.832 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 5.223 -25.687 -40.435 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.820 -25.013 -41.113 1.00 41.35 H new ATOM 545 N CYS A 48 10.965 -21.716 -40.961 1.00 22.31 N ATOM 546 CA CYS A 48 12.405 -21.857 -40.777 1.00 44.21 C ATOM 547 C CYS A 48 13.002 -20.595 -40.163 1.00 62.21 C ATOM 548 O CYS A 48 14.207 -20.520 -39.923 1.00 41.41 O ATOM 549 CB CYS A 48 13.083 -22.158 -42.115 1.00 21.14 C ATOM 550 SG CYS A 48 12.763 -20.925 -43.398 1.00 44.03 S ATOM 0 H CYS A 48 10.696 -21.097 -41.726 1.00 22.31 H new ATOM 0 HA CYS A 48 12.579 -22.688 -40.094 1.00 44.21 H new ATOM 0 HB2 CYS A 48 14.159 -22.231 -41.957 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.746 -23.132 -42.470 1.00 21.14 H new ATOM 0 HG CYS A 48 13.380 -21.265 -44.491 1.00 44.03 H new ATOM 556 N LEU A 49 12.150 -19.607 -39.912 1.00 50.22 N ATOM 557 CA LEU A 49 12.594 -18.346 -39.326 1.00 13.21 C ATOM 558 C LEU A 49 13.705 -17.718 -40.162 1.00 25.14 C ATOM 559 O LEU A 49 14.758 -17.353 -39.638 1.00 12.53 O ATOM 560 CB LEU A 49 13.081 -18.570 -37.894 1.00 40.10 C ATOM 561 CG LEU A 49 12.037 -19.079 -36.900 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.617 -19.135 -35.496 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.796 -18.197 -36.933 1.00 44.23 C ATOM 0 H LEU A 49 11.149 -19.654 -40.105 1.00 50.22 H new ATOM 0 HA LEU A 49 11.746 -17.662 -39.311 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.906 -19.282 -37.920 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.483 -17.630 -37.517 1.00 40.10 H new ATOM 0 HG LEU A 49 11.749 -20.089 -37.191 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.859 -19.500 -34.803 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.474 -19.808 -35.483 1.00 14.02 H new ATOM 0 HD13 LEU A 49 12.935 -18.137 -35.194 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.063 -18.573 -36.220 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.069 -17.175 -36.668 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.367 -18.210 -37.935 1.00 44.23 H new ATOM 575 N CYS A 50 13.462 -17.594 -41.462 1.00 33.02 N ATOM 576 CA CYS A 50 14.441 -17.008 -42.370 1.00 23.04 C ATOM 577 C CYS A 50 13.753 -16.198 -43.463 1.00 52.34 C ATOM 578 O CYS A 50 12.534 -16.032 -43.452 1.00 11.33 O ATOM 579 CB CYS A 50 15.304 -18.104 -42.998 1.00 4.21 C ATOM 580 SG CYS A 50 16.373 -18.966 -41.822 1.00 43.42 S ATOM 0 H CYS A 50 12.596 -17.891 -41.911 1.00 33.02 H new ATOM 0 HA CYS A 50 15.079 -16.338 -41.794 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.653 -18.832 -43.482 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.923 -17.662 -43.779 1.00 4.21 H new ATOM 0 HG CYS A 50 15.642 -19.623 -40.971 1.00 43.42 H new ATOM 586 N ASN A 51 14.544 -15.692 -44.405 1.00 4.31 N ATOM 587 CA ASN A 51 14.009 -14.895 -45.504 1.00 50.42 C ATOM 588 C ASN A 51 12.866 -15.627 -46.200 1.00 63.31 C ATOM 589 O ASN A 51 13.032 -16.753 -46.671 1.00 45.33 O ATOM 590 CB ASN A 51 15.115 -14.575 -46.512 1.00 31.11 C ATOM 591 CG ASN A 51 16.337 -13.964 -45.855 1.00 63.22 C ATOM 592 OD1 ASN A 51 17.254 -14.812 -45.405 1.00 61.02 O flip ATOM 593 ND2 ASN A 51 16.455 -12.743 -45.753 1.00 73.32 N flip ATOM 0 H ASN A 51 15.556 -15.819 -44.429 1.00 4.31 H new ATOM 0 HA ASN A 51 13.621 -13.964 -45.091 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.404 -15.488 -47.032 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.729 -13.888 -47.265 1.00 31.11 H new ATOM 0 HD21 ASN A 51 15.725 -12.128 -46.113 1.00 73.32 H new ATOM 0 HD22 ASN A 51 17.283 -12.346 -45.308 1.00 73.32 H new ATOM 600 N TYR A 52 11.708 -14.979 -46.263 1.00 10.21 N ATOM 601 CA TYR A 52 10.537 -15.569 -46.901 1.00 3.30 C ATOM 602 C TYR A 52 10.870 -16.058 -48.307 1.00 11.34 C ATOM 603 O TYR A 52 11.840 -15.609 -48.919 1.00 43.52 O ATOM 604 CB TYR A 52 9.396 -14.551 -46.960 1.00 62.00 C ATOM 605 CG TYR A 52 8.074 -15.148 -47.386 1.00 32.20 C ATOM 606 CD1 TYR A 52 7.238 -15.763 -46.464 1.00 45.43 C ATOM 607 CD2 TYR A 52 7.662 -15.097 -48.712 1.00 40.52 C ATOM 608 CE1 TYR A 52 6.029 -16.310 -46.849 1.00 43.41 C ATOM 609 CE2 TYR A 52 6.454 -15.640 -49.106 1.00 40.11 C ATOM 610 CZ TYR A 52 5.641 -16.246 -48.171 1.00 10.14 C ATOM 611 OH TYR A 52 4.439 -16.789 -48.560 1.00 44.14 O ATOM 0 H TYR A 52 11.555 -14.046 -45.880 1.00 10.21 H new ATOM 0 HA TYR A 52 10.222 -16.425 -46.304 1.00 3.30 H new ATOM 0 HB2 TYR A 52 9.278 -14.092 -45.978 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.666 -13.755 -47.654 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.538 -15.815 -45.428 1.00 45.43 H new ATOM 0 HD2 TYR A 52 8.297 -14.625 -49.447 1.00 40.52 H new ATOM 0 HE1 TYR A 52 5.391 -16.785 -46.119 1.00 43.41 H new ATOM 0 HE2 TYR A 52 6.148 -15.590 -50.141 1.00 40.11 H new ATOM 0 HH TYR A 52 4.317 -16.658 -49.524 1.00 44.14 H new ATOM 621 N HIS A 53 10.058 -16.980 -48.814 1.00 4.35 N ATOM 622 CA HIS A 53 10.264 -17.530 -50.149 1.00 64.30 C ATOM 623 C HIS A 53 10.420 -16.415 -51.179 1.00 15.24 C ATOM 624 O HIS A 53 11.524 -16.131 -51.642 1.00 43.01 O ATOM 625 CB HIS A 53 9.097 -18.438 -50.536 1.00 71.52 C ATOM 626 CG HIS A 53 8.926 -19.615 -49.625 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.252 -20.903 -49.991 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.461 -19.692 -48.356 1.00 32.41 C ATOM 629 CE1 HIS A 53 8.994 -21.723 -48.987 1.00 25.11 C ATOM 630 NE2 HIS A 53 8.513 -21.012 -47.983 1.00 3.24 N ATOM 0 H HIS A 53 9.251 -17.362 -48.321 1.00 4.35 H new ATOM 0 HA HIS A 53 11.182 -18.118 -50.134 1.00 64.30 H new ATOM 0 HB2 HIS A 53 8.177 -17.853 -50.537 1.00 71.52 H new ATOM 0 HB3 HIS A 53 9.248 -18.796 -51.554 1.00 71.52 H new ATOM 0 HD2 HIS A 53 8.114 -18.868 -47.750 1.00 32.41 H new ATOM 0 HE1 HIS A 53 9.150 -22.792 -48.987 1.00 25.11 H new ATOM 0 HE2 HIS A 53 8.227 -21.384 -47.077 1.00 3.24 H new ATOM 638 N THR A 54 9.305 -15.783 -51.532 1.00 13.33 N ATOM 639 CA THR A 54 9.315 -14.700 -52.507 1.00 44.32 C ATOM 640 C THR A 54 10.123 -15.082 -53.743 1.00 72.52 C ATOM 641 O THR A 54 10.686 -14.221 -54.421 1.00 50.04 O ATOM 642 CB THR A 54 9.900 -13.408 -51.906 1.00 14.14 C ATOM 643 OG1 THR A 54 10.996 -13.723 -51.040 1.00 5.42 O ATOM 644 CG2 THR A 54 8.836 -12.645 -51.131 1.00 10.02 C ATOM 0 H THR A 54 8.383 -16.003 -51.156 1.00 13.33 H new ATOM 0 HA THR A 54 8.278 -14.522 -52.793 1.00 44.32 H new ATOM 0 HB THR A 54 10.254 -12.779 -52.723 1.00 14.14 H new ATOM 0 HG1 THR A 54 11.528 -14.446 -51.435 1.00 5.42 H new ATOM 0 HG21 THR A 54 9.271 -11.736 -50.715 1.00 10.02 H new ATOM 0 HG22 THR A 54 8.017 -12.382 -51.800 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.457 -13.269 -50.322 1.00 10.02 H new ATOM 652 N THR A 55 10.175 -16.378 -54.033 1.00 70.34 N ATOM 653 CA THR A 55 10.915 -16.873 -55.187 1.00 74.04 C ATOM 654 C THR A 55 10.518 -18.307 -55.520 1.00 72.22 C ATOM 655 O THR A 55 9.698 -18.912 -54.829 1.00 51.52 O ATOM 656 CB THR A 55 12.435 -16.815 -54.948 1.00 42.12 C ATOM 657 OG1 THR A 55 12.731 -15.888 -53.899 1.00 45.20 O ATOM 658 CG2 THR A 55 13.167 -16.405 -56.217 1.00 33.30 C ATOM 0 H THR A 55 9.714 -17.104 -53.485 1.00 70.34 H new ATOM 0 HA THR A 55 10.663 -16.224 -56.026 1.00 74.04 H new ATOM 0 HB THR A 55 12.773 -17.810 -54.658 1.00 42.12 H new ATOM 0 HG1 THR A 55 12.477 -16.278 -53.037 1.00 45.20 H new ATOM 0 HG21 THR A 55 14.239 -16.371 -56.024 1.00 33.30 H new ATOM 0 HG22 THR A 55 12.963 -17.130 -57.005 1.00 33.30 H new ATOM 0 HG23 THR A 55 12.824 -15.420 -56.533 1.00 33.30 H new ATOM 666 N LYS A 56 11.106 -18.848 -56.582 1.00 0.34 N ATOM 667 CA LYS A 56 10.817 -20.212 -57.006 1.00 21.35 C ATOM 668 C LYS A 56 11.040 -21.197 -55.862 1.00 34.14 C ATOM 669 O LYS A 56 10.427 -22.263 -55.820 1.00 30.41 O ATOM 670 CB LYS A 56 11.694 -20.594 -58.200 1.00 23.00 C ATOM 671 CG LYS A 56 11.064 -20.276 -59.544 1.00 4.20 C ATOM 672 CD LYS A 56 12.100 -20.259 -60.656 1.00 4.51 C ATOM 673 CE LYS A 56 12.804 -18.912 -60.741 1.00 33.14 C ATOM 674 NZ LYS A 56 11.921 -17.861 -61.317 1.00 51.13 N ATOM 0 H LYS A 56 11.787 -18.361 -57.165 1.00 0.34 H new ATOM 0 HA LYS A 56 9.769 -20.259 -57.303 1.00 21.35 H new ATOM 0 HB2 LYS A 56 12.647 -20.071 -58.122 1.00 23.00 H new ATOM 0 HB3 LYS A 56 11.911 -21.661 -58.154 1.00 23.00 H new ATOM 0 HG2 LYS A 56 10.297 -21.016 -59.771 1.00 4.20 H new ATOM 0 HG3 LYS A 56 10.567 -19.307 -59.494 1.00 4.20 H new ATOM 0 HD2 LYS A 56 12.835 -21.045 -60.482 1.00 4.51 H new ATOM 0 HD3 LYS A 56 11.617 -20.479 -61.608 1.00 4.51 H new ATOM 0 HE2 LYS A 56 13.129 -18.608 -59.746 1.00 33.14 H new ATOM 0 HE3 LYS A 56 13.701 -19.009 -61.353 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 12.493 -17.032 -61.579 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 11.444 -18.234 -62.163 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 11.209 -17.582 -60.613 1.00 51.13 H new ATOM 688 N ASP A 57 11.920 -20.831 -54.937 1.00 34.30 N ATOM 689 CA ASP A 57 12.223 -21.681 -53.790 1.00 4.32 C ATOM 690 C ASP A 57 12.807 -20.861 -52.645 1.00 71.11 C ATOM 691 O ASP A 57 13.357 -19.780 -52.860 1.00 21.13 O ATOM 692 CB ASP A 57 13.199 -22.787 -54.192 1.00 1.12 C ATOM 693 CG ASP A 57 13.218 -23.932 -53.199 1.00 14.23 C ATOM 694 OD1 ASP A 57 12.284 -24.762 -53.232 1.00 44.13 O ATOM 695 OD2 ASP A 57 14.166 -24.000 -52.389 1.00 70.23 O ATOM 0 H ASP A 57 12.436 -19.952 -54.958 1.00 34.30 H new ATOM 0 HA ASP A 57 11.292 -22.135 -53.449 1.00 4.32 H new ATOM 0 HB2 ASP A 57 12.926 -23.168 -55.176 1.00 1.12 H new ATOM 0 HB3 ASP A 57 14.202 -22.369 -54.279 1.00 1.12 H new ATOM 700 N CYS A 58 12.682 -21.380 -51.429 1.00 21.21 N ATOM 701 CA CYS A 58 13.196 -20.695 -50.248 1.00 3.22 C ATOM 702 C CYS A 58 14.717 -20.792 -50.181 1.00 54.11 C ATOM 703 O CYS A 58 15.423 -19.819 -50.442 1.00 75.20 O ATOM 704 CB CYS A 58 12.578 -21.286 -48.980 1.00 64.10 C ATOM 705 SG CYS A 58 13.277 -20.634 -47.445 1.00 23.34 S ATOM 0 H CYS A 58 12.229 -22.273 -51.235 1.00 21.21 H new ATOM 0 HA CYS A 58 12.921 -19.643 -50.321 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.505 -21.094 -48.988 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.709 -22.368 -48.995 1.00 64.10 H new ATOM 0 HG CYS A 58 12.689 -21.192 -46.429 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.199 -8.411 -32.995 1.00 51.24 ZN HETATM 713 ZN ZN A 102 10.569 -21.170 -45.762 1.00 51.10 ZN