USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 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 30 ASN : amide:sc= -3.04! C(o=-5.7!,f=-5.2!) USER MOD Set 1.2: A 34 ASN : amide:sc= -1.44 K(o=-5.7,f=-7.6!) USER MOD Set 1.3: A 37 TYR OH : rot -26:sc= -1.17 USER MOD Set 2.1: A 24 GLN : amide:sc= 1.03 K(o=2.1,f=-4.5!) USER MOD Set 2.2: A 39 TYR OH : rot 28:sc= 1.09 USER MOD Set 3.1: A 16 CYS SG : rot 164:sc= -6.71! USER MOD Set 3.2: A 43 CYS SG : rot 141:sc= -6.31! USER MOD Set 4.1: A 8 CYS SG : rot 143:sc= -16.6! USER MOD Set 4.2: A 13 CYS SG : rot 101:sc= -7.89! USER MOD Set 4.3: A 20 CYS SG : rot 91:sc= -10.9! USER MOD Set 4.4: A 41 CYS SG : rot 77:sc= -10.8! USER MOD Single : A 7 THR OG1 : rot -24:sc= 1.26 USER MOD Single : A 9 THR OG1 : rot 180:sc=-0.00717 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -1.35 K(o=-1.3,f=-2.8!) USER MOD Single : A 44 HIS : no HE2:sc= -2.75 K(o=-2.8,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 4.695 4.523 -5.668 1.00 0.00 N ATOM 55 CA ALA A 5 5.049 3.930 -4.345 1.00 0.00 C ATOM 56 C ALA A 5 6.066 2.797 -4.521 1.00 0.00 C ATOM 57 O ALA A 5 6.254 2.297 -5.613 1.00 0.00 O ATOM 58 CB ALA A 5 3.732 3.384 -3.792 1.00 0.00 C ATOM 0 HA ALA A 5 5.504 4.661 -3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.907 2.930 -2.817 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.015 4.199 -3.689 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.333 2.634 -4.475 1.00 0.00 H new ATOM 64 N PRO A 6 6.686 2.423 -3.430 1.00 0.00 N ATOM 65 CA PRO A 6 7.689 1.330 -3.459 1.00 0.00 C ATOM 66 C PRO A 6 7.001 -0.035 -3.573 1.00 0.00 C ATOM 67 O PRO A 6 7.650 -1.060 -3.528 1.00 0.00 O ATOM 68 CB PRO A 6 8.400 1.461 -2.115 1.00 0.00 C ATOM 69 CG PRO A 6 7.416 2.135 -1.214 1.00 0.00 C ATOM 70 CD PRO A 6 6.516 2.979 -2.080 1.00 0.00 C ATOM 0 HA PRO A 6 8.367 1.400 -4.309 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.687 0.485 -1.725 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.314 2.048 -2.209 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.835 1.398 -0.661 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.930 2.753 -0.478 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.478 2.919 -1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.801 4.030 -2.044 1.00 0.00 H new ATOM 78 N THR A 7 5.696 -0.054 -3.720 1.00 0.00 N ATOM 79 CA THR A 7 4.954 -1.345 -3.833 1.00 0.00 C ATOM 80 C THR A 7 5.221 -2.217 -2.626 1.00 0.00 C ATOM 81 O THR A 7 6.354 -2.440 -2.248 1.00 0.00 O ATOM 82 CB THR A 7 5.475 -2.045 -5.086 1.00 0.00 C ATOM 83 OG1 THR A 7 6.659 -2.771 -4.782 1.00 0.00 O ATOM 84 CG2 THR A 7 5.770 -1.019 -6.162 1.00 0.00 C ATOM 0 H THR A 7 5.111 0.780 -3.767 1.00 0.00 H new ATOM 0 HA THR A 7 3.880 -1.165 -3.889 1.00 0.00 H new ATOM 0 HB THR A 7 4.714 -2.738 -5.446 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.088 -2.381 -3.992 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.141 -1.524 -7.054 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.857 -0.475 -6.406 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.524 -0.319 -5.801 1.00 0.00 H new ATOM 92 N CYS A 8 4.200 -2.742 -2.032 1.00 0.00 N ATOM 93 CA CYS A 8 4.439 -3.623 -0.879 1.00 0.00 C ATOM 94 C CYS A 8 5.249 -4.815 -1.371 1.00 0.00 C ATOM 95 O CYS A 8 4.735 -5.695 -2.032 1.00 0.00 O ATOM 96 CB CYS A 8 3.055 -4.050 -0.377 1.00 0.00 C ATOM 97 SG CYS A 8 2.160 -4.913 -1.696 1.00 0.00 S ATOM 0 H CYS A 8 3.224 -2.601 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 8 4.992 -3.144 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.158 -4.701 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.490 -3.176 -0.054 1.00 0.00 H new ATOM 0 HG CYS A 8 1.472 -5.891 -1.186 1.00 0.00 H new ATOM 102 N THR A 9 6.520 -4.839 -1.089 1.00 0.00 N ATOM 103 CA THR A 9 7.355 -5.967 -1.575 1.00 0.00 C ATOM 104 C THR A 9 6.608 -7.277 -1.334 1.00 0.00 C ATOM 105 O THR A 9 6.310 -7.632 -0.215 1.00 0.00 O ATOM 106 CB THR A 9 8.649 -5.877 -0.769 1.00 0.00 C ATOM 107 OG1 THR A 9 8.349 -5.943 0.619 1.00 0.00 O ATOM 108 CG2 THR A 9 9.331 -4.542 -1.091 1.00 0.00 C ATOM 0 H THR A 9 7.014 -4.130 -0.546 1.00 0.00 H new ATOM 0 HA THR A 9 7.570 -5.925 -2.643 1.00 0.00 H new ATOM 0 HB THR A 9 9.312 -6.703 -1.027 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.180 -5.887 1.136 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.258 -4.461 -0.523 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.553 -4.495 -2.157 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.667 -3.720 -0.822 1.00 0.00 H new ATOM 116 N TYR A 10 6.260 -7.958 -2.396 1.00 0.00 N ATOM 117 CA TYR A 10 5.477 -9.231 -2.291 1.00 0.00 C ATOM 118 C TYR A 10 5.864 -10.048 -1.045 1.00 0.00 C ATOM 119 O TYR A 10 5.051 -10.772 -0.502 1.00 0.00 O ATOM 120 CB TYR A 10 5.804 -9.994 -3.584 1.00 0.00 C ATOM 121 CG TYR A 10 5.526 -11.472 -3.414 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.504 -12.308 -2.863 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.293 -12.006 -3.811 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.250 -13.676 -2.707 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.040 -13.374 -3.656 1.00 0.00 C ATOM 126 CZ TYR A 10 5.018 -14.209 -3.104 1.00 0.00 C ATOM 127 OH TYR A 10 4.768 -15.558 -2.951 1.00 0.00 O ATOM 0 H TYR A 10 6.489 -7.681 -3.351 1.00 0.00 H new ATOM 0 HA TYR A 10 4.410 -9.039 -2.180 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.208 -9.599 -4.407 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.851 -9.843 -3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.455 -11.898 -2.558 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.538 -11.362 -4.237 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.005 -14.320 -2.280 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.090 -13.785 -3.963 1.00 0.00 H new ATOM 0 HH TYR A 10 3.866 -15.762 -3.275 1.00 0.00 H new ATOM 137 N ASN A 11 7.083 -9.931 -0.571 1.00 0.00 N ATOM 138 CA ASN A 11 7.484 -10.688 0.648 1.00 0.00 C ATOM 139 C ASN A 11 6.476 -10.397 1.755 1.00 0.00 C ATOM 140 O ASN A 11 6.303 -11.171 2.675 1.00 0.00 O ATOM 141 CB ASN A 11 8.868 -10.156 1.020 1.00 0.00 C ATOM 142 CG ASN A 11 9.629 -11.219 1.814 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.901 -11.042 2.985 1.00 0.00 O ATOM 144 ND2 ASN A 11 9.987 -12.325 1.221 1.00 0.00 N ATOM 0 H ASN A 11 7.812 -9.345 -0.978 1.00 0.00 H new ATOM 0 HA ASN A 11 7.509 -11.767 0.492 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.423 -9.894 0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.772 -9.245 1.611 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.495 -13.041 1.740 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.759 -12.474 0.238 1.00 0.00 H new ATOM 151 N GLU A 12 5.791 -9.285 1.655 1.00 0.00 N ATOM 152 CA GLU A 12 4.777 -8.951 2.678 1.00 0.00 C ATOM 153 C GLU A 12 3.735 -10.074 2.717 1.00 0.00 C ATOM 154 O GLU A 12 3.455 -10.645 3.753 1.00 0.00 O ATOM 155 CB GLU A 12 4.143 -7.632 2.218 1.00 0.00 C ATOM 156 CG GLU A 12 5.142 -6.472 2.359 1.00 0.00 C ATOM 157 CD GLU A 12 5.679 -6.418 3.792 1.00 0.00 C ATOM 158 OE1 GLU A 12 5.023 -5.818 4.627 1.00 0.00 O ATOM 159 OE2 GLU A 12 6.739 -6.975 4.027 1.00 0.00 O ATOM 0 H GLU A 12 5.896 -8.600 0.906 1.00 0.00 H new ATOM 0 HA GLU A 12 5.199 -8.849 3.678 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.823 -7.719 1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.252 -7.425 2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.966 -6.603 1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.656 -5.529 2.108 1.00 0.00 H new ATOM 166 N CYS A 13 3.180 -10.410 1.577 1.00 0.00 N ATOM 167 CA CYS A 13 2.180 -11.515 1.520 1.00 0.00 C ATOM 168 C CYS A 13 2.844 -12.825 1.957 1.00 0.00 C ATOM 169 O CYS A 13 2.578 -13.344 3.023 1.00 0.00 O ATOM 170 CB CYS A 13 1.773 -11.605 0.045 1.00 0.00 C ATOM 171 SG CYS A 13 0.196 -10.758 -0.215 1.00 0.00 S ATOM 0 H CYS A 13 3.379 -9.963 0.682 1.00 0.00 H new ATOM 0 HA CYS A 13 1.324 -11.339 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.544 -11.156 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.688 -12.650 -0.254 1.00 0.00 H new ATOM 0 HG CYS A 13 0.414 -9.584 -0.730 1.00 0.00 H new ATOM 176 N ARG A 14 3.723 -13.343 1.134 1.00 0.00 N ATOM 177 CA ARG A 14 4.443 -14.605 1.468 1.00 0.00 C ATOM 178 C ARG A 14 3.488 -15.653 2.051 1.00 0.00 C ATOM 179 O ARG A 14 3.262 -15.709 3.244 1.00 0.00 O ATOM 180 CB ARG A 14 5.484 -14.175 2.492 1.00 0.00 C ATOM 181 CG ARG A 14 6.518 -15.281 2.672 1.00 0.00 C ATOM 182 CD ARG A 14 7.857 -14.839 2.075 1.00 0.00 C ATOM 183 NE ARG A 14 8.531 -16.102 1.666 1.00 0.00 N ATOM 184 CZ ARG A 14 9.035 -16.894 2.572 1.00 0.00 C ATOM 185 NH1 ARG A 14 10.223 -16.657 3.058 1.00 0.00 N ATOM 186 NH2 ARG A 14 8.353 -17.924 2.991 1.00 0.00 N ATOM 0 H ARG A 14 3.973 -12.936 0.233 1.00 0.00 H new ATOM 0 HA ARG A 14 4.889 -15.076 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.973 -13.257 2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.002 -13.957 3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.639 -15.510 3.731 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.176 -16.194 2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.710 -14.176 1.222 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.453 -14.292 2.805 1.00 0.00 H new ATOM 0 HE ARG A 14 8.599 -16.348 0.678 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.757 -15.853 2.729 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.617 -17.276 3.766 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.425 -18.110 2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.747 -18.543 3.699 1.00 0.00 H new ATOM 200 N GLY A 15 2.927 -16.482 1.211 1.00 0.00 N ATOM 201 CA GLY A 15 1.986 -17.529 1.703 1.00 0.00 C ATOM 202 C GLY A 15 1.041 -17.929 0.569 1.00 0.00 C ATOM 203 O GLY A 15 0.847 -19.097 0.291 1.00 0.00 O ATOM 0 H GLY A 15 3.081 -16.479 0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.542 -18.399 2.053 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.416 -17.152 2.552 1.00 0.00 H new ATOM 207 N CYS A 16 0.451 -16.966 -0.089 1.00 0.00 N ATOM 208 CA CYS A 16 -0.482 -17.279 -1.205 1.00 0.00 C ATOM 209 C CYS A 16 0.292 -17.802 -2.421 1.00 0.00 C ATOM 210 O CYS A 16 1.482 -18.040 -2.355 1.00 0.00 O ATOM 211 CB CYS A 16 -1.164 -15.946 -1.525 1.00 0.00 C ATOM 212 SG CYS A 16 0.071 -14.727 -2.053 1.00 0.00 S ATOM 0 H CYS A 16 0.578 -15.972 0.102 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.201 -18.054 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.906 -16.087 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.696 -15.580 -0.647 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.525 -13.731 -2.638 1.00 0.00 H new ATOM 217 N ARG A 17 -0.377 -17.982 -3.529 1.00 0.00 N ATOM 218 CA ARG A 17 0.314 -18.490 -4.748 1.00 0.00 C ATOM 219 C ARG A 17 0.166 -17.486 -5.899 1.00 0.00 C ATOM 220 O ARG A 17 1.045 -17.349 -6.729 1.00 0.00 O ATOM 221 CB ARG A 17 -0.401 -19.803 -5.079 1.00 0.00 C ATOM 222 CG ARG A 17 0.145 -20.374 -6.389 1.00 0.00 C ATOM 223 CD ARG A 17 1.610 -20.777 -6.202 1.00 0.00 C ATOM 224 NE ARG A 17 1.980 -21.481 -7.463 1.00 0.00 N ATOM 225 CZ ARG A 17 3.095 -22.155 -7.530 1.00 0.00 C ATOM 226 NH1 ARG A 17 3.435 -22.953 -6.554 1.00 0.00 N ATOM 227 NH2 ARG A 17 3.869 -22.033 -8.573 1.00 0.00 N ATOM 0 H ARG A 17 -1.374 -17.798 -3.642 1.00 0.00 H new ATOM 0 HA ARG A 17 1.383 -18.633 -4.593 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.257 -20.520 -4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.474 -19.632 -5.165 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.444 -21.239 -6.694 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.060 -19.633 -7.184 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.242 -19.904 -6.037 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.733 -21.427 -5.336 1.00 0.00 H new ATOM 0 HE ARG A 17 1.362 -21.436 -8.273 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.829 -23.049 -5.739 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.307 -23.480 -6.606 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.602 -21.411 -9.336 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.741 -22.560 -8.626 1.00 0.00 H new ATOM 241 N TYR A 18 -0.936 -16.789 -5.957 1.00 0.00 N ATOM 242 CA TYR A 18 -1.144 -15.798 -7.055 1.00 0.00 C ATOM 243 C TYR A 18 -0.095 -14.683 -6.975 1.00 0.00 C ATOM 244 O TYR A 18 0.984 -14.867 -6.447 1.00 0.00 O ATOM 245 CB TYR A 18 -2.545 -15.232 -6.821 1.00 0.00 C ATOM 246 CG TYR A 18 -3.560 -16.340 -6.944 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.622 -17.100 -8.117 1.00 0.00 C ATOM 248 CD2 TYR A 18 -4.438 -16.604 -5.889 1.00 0.00 C ATOM 249 CE1 TYR A 18 -4.563 -18.127 -8.235 1.00 0.00 C ATOM 250 CE2 TYR A 18 -5.380 -17.632 -6.006 1.00 0.00 C ATOM 251 CZ TYR A 18 -5.444 -18.394 -7.179 1.00 0.00 C ATOM 252 OH TYR A 18 -6.373 -19.407 -7.294 1.00 0.00 O ATOM 0 H TYR A 18 -1.704 -16.862 -5.290 1.00 0.00 H new ATOM 0 HA TYR A 18 -1.047 -16.253 -8.041 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.605 -14.777 -5.832 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.758 -14.447 -7.546 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.943 -16.893 -8.931 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.389 -16.015 -4.985 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.611 -18.714 -9.140 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.058 -17.838 -5.191 1.00 0.00 H new ATOM 0 HH TYR A 18 -6.904 -19.459 -6.472 1.00 0.00 H new ATOM 262 N LYS A 19 -0.410 -13.530 -7.499 1.00 0.00 N ATOM 263 CA LYS A 19 0.556 -12.393 -7.466 1.00 0.00 C ATOM 264 C LYS A 19 0.143 -11.407 -6.373 1.00 0.00 C ATOM 265 O LYS A 19 -1.004 -11.364 -5.975 1.00 0.00 O ATOM 266 CB LYS A 19 0.455 -11.741 -8.849 1.00 0.00 C ATOM 267 CG LYS A 19 0.573 -12.808 -9.946 1.00 0.00 C ATOM 268 CD LYS A 19 2.033 -12.926 -10.391 1.00 0.00 C ATOM 269 CE LYS A 19 2.146 -13.985 -11.490 1.00 0.00 C ATOM 270 NZ LYS A 19 2.107 -13.220 -12.768 1.00 0.00 N ATOM 0 H LYS A 19 -1.301 -13.325 -7.952 1.00 0.00 H new ATOM 0 HA LYS A 19 1.575 -12.713 -7.249 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.495 -11.215 -8.943 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.244 -10.998 -8.968 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.217 -13.768 -9.573 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.056 -12.542 -10.795 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.391 -11.965 -10.759 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.662 -13.197 -9.543 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.072 -14.552 -11.398 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.326 -14.701 -11.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.180 -13.879 -13.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.211 -12.695 -12.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.903 -12.551 -12.797 1.00 0.00 H new ATOM 284 N CYS A 20 1.059 -10.619 -5.874 1.00 0.00 N ATOM 285 CA CYS A 20 0.690 -9.653 -4.799 1.00 0.00 C ATOM 286 C CYS A 20 1.028 -8.211 -5.198 1.00 0.00 C ATOM 287 O CYS A 20 1.897 -7.960 -6.009 1.00 0.00 O ATOM 288 CB CYS A 20 1.498 -10.079 -3.583 1.00 0.00 C ATOM 289 SG CYS A 20 0.833 -9.262 -2.120 1.00 0.00 S ATOM 0 H CYS A 20 2.038 -10.602 -6.161 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.382 -9.666 -4.604 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.454 -11.161 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.547 -9.816 -3.717 1.00 0.00 H new ATOM 0 HG CYS A 20 -0.080 -10.014 -1.580 1.00 0.00 H new ATOM 294 N ARG A 21 0.330 -7.268 -4.621 1.00 0.00 N ATOM 295 CA ARG A 21 0.571 -5.827 -4.933 1.00 0.00 C ATOM 296 C ARG A 21 -0.119 -4.974 -3.869 1.00 0.00 C ATOM 297 O ARG A 21 -0.957 -5.453 -3.130 1.00 0.00 O ATOM 298 CB ARG A 21 -0.068 -5.599 -6.301 1.00 0.00 C ATOM 299 CG ARG A 21 0.913 -4.854 -7.212 1.00 0.00 C ATOM 300 CD ARG A 21 0.181 -3.718 -7.935 1.00 0.00 C ATOM 301 NE ARG A 21 -0.138 -4.261 -9.285 1.00 0.00 N ATOM 302 CZ ARG A 21 -1.052 -3.689 -10.019 1.00 0.00 C ATOM 303 NH1 ARG A 21 -0.896 -2.455 -10.411 1.00 0.00 N ATOM 304 NH2 ARG A 21 -2.125 -4.351 -10.361 1.00 0.00 N ATOM 0 H ARG A 21 -0.407 -7.437 -3.937 1.00 0.00 H new ATOM 0 HA ARG A 21 1.629 -5.563 -4.942 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.341 -6.554 -6.749 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.987 -5.023 -6.192 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.738 -4.452 -6.624 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.345 -5.542 -7.938 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.725 -3.430 -7.402 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.806 -2.828 -8.005 1.00 0.00 H new ATOM 0 HE ARG A 21 0.358 -5.080 -9.635 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.059 -1.937 -10.144 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.611 -2.008 -10.985 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.248 -5.316 -10.054 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.839 -3.903 -10.935 1.00 0.00 H new ATOM 318 N ALA A 22 0.226 -3.722 -3.774 1.00 0.00 N ATOM 319 CA ALA A 22 -0.415 -2.859 -2.745 1.00 0.00 C ATOM 320 C ALA A 22 -1.266 -1.776 -3.409 1.00 0.00 C ATOM 321 O ALA A 22 -0.986 -1.340 -4.508 1.00 0.00 O ATOM 322 CB ALA A 22 0.750 -2.241 -1.976 1.00 0.00 C ATOM 0 H ALA A 22 0.921 -3.260 -4.361 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.084 -3.419 -2.092 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.364 -1.587 -1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.348 -3.032 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.371 -1.662 -2.660 1.00 0.00 H new ATOM 328 N GLU A 23 -2.308 -1.346 -2.749 1.00 0.00 N ATOM 329 CA GLU A 23 -3.183 -0.295 -3.343 1.00 0.00 C ATOM 330 C GLU A 23 -3.408 0.843 -2.346 1.00 0.00 C ATOM 331 O GLU A 23 -3.583 0.621 -1.162 1.00 0.00 O ATOM 332 CB GLU A 23 -4.504 -1.007 -3.642 1.00 0.00 C ATOM 333 CG GLU A 23 -4.644 -1.215 -5.152 1.00 0.00 C ATOM 334 CD GLU A 23 -5.464 -0.072 -5.752 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.337 1.040 -5.268 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.205 -0.328 -6.686 1.00 0.00 O ATOM 0 H GLU A 23 -2.590 -1.676 -1.826 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.741 0.150 -4.235 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.536 -1.968 -3.128 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.340 -0.417 -3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.659 -1.253 -5.617 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.129 -2.170 -5.355 1.00 0.00 H new ATOM 343 N GLN A 24 -3.409 2.060 -2.821 1.00 0.00 N ATOM 344 CA GLN A 24 -3.631 3.217 -1.913 1.00 0.00 C ATOM 345 C GLN A 24 -5.125 3.366 -1.622 1.00 0.00 C ATOM 346 O GLN A 24 -5.897 3.777 -2.467 1.00 0.00 O ATOM 347 CB GLN A 24 -3.095 4.438 -2.668 1.00 0.00 C ATOM 348 CG GLN A 24 -3.845 4.609 -3.994 1.00 0.00 C ATOM 349 CD GLN A 24 -2.842 4.829 -5.128 1.00 0.00 C ATOM 350 OE1 GLN A 24 -2.045 3.962 -5.427 1.00 0.00 O ATOM 351 NE2 GLN A 24 -2.844 5.962 -5.774 1.00 0.00 N ATOM 0 H GLN A 24 -3.265 2.301 -3.802 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.129 3.095 -0.953 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.212 5.333 -2.057 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.028 4.319 -2.857 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.450 3.726 -4.197 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.528 5.456 -3.930 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.513 6.691 -5.524 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.177 6.120 -6.529 1.00 0.00 H new ATOM 360 N VAL A 25 -5.539 3.028 -0.434 1.00 0.00 N ATOM 361 CA VAL A 25 -6.986 3.142 -0.088 1.00 0.00 C ATOM 362 C VAL A 25 -7.171 4.066 1.127 1.00 0.00 C ATOM 363 O VAL A 25 -6.827 3.708 2.235 1.00 0.00 O ATOM 364 CB VAL A 25 -7.439 1.707 0.223 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.442 1.026 1.165 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.821 1.733 0.883 1.00 0.00 C ATOM 0 H VAL A 25 -4.940 2.678 0.314 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.575 3.577 -0.896 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.487 1.147 -0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.776 0.010 1.376 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.460 0.994 0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.379 1.588 2.097 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.139 0.714 1.102 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.771 2.305 1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.538 2.199 0.207 1.00 0.00 H new ATOM 376 N PRO A 26 -7.714 5.234 0.877 1.00 0.00 N ATOM 377 CA PRO A 26 -7.942 6.210 1.971 1.00 0.00 C ATOM 378 C PRO A 26 -9.110 5.761 2.853 1.00 0.00 C ATOM 379 O PRO A 26 -10.094 5.231 2.374 1.00 0.00 O ATOM 380 CB PRO A 26 -8.286 7.502 1.233 1.00 0.00 C ATOM 381 CG PRO A 26 -8.822 7.062 -0.092 1.00 0.00 C ATOM 382 CD PRO A 26 -8.158 5.752 -0.425 1.00 0.00 C ATOM 0 HA PRO A 26 -7.084 6.318 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.024 8.086 1.783 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.406 8.134 1.112 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -9.905 6.945 -0.050 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.611 7.807 -0.859 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -8.851 5.066 -0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.318 5.892 -1.106 1.00 0.00 H new ATOM 390 N VAL A 27 -9.008 5.968 4.139 1.00 0.00 N ATOM 391 CA VAL A 27 -10.110 5.554 5.055 1.00 0.00 C ATOM 392 C VAL A 27 -10.909 6.780 5.506 1.00 0.00 C ATOM 393 O VAL A 27 -12.121 6.743 5.598 1.00 0.00 O ATOM 394 CB VAL A 27 -9.411 4.899 6.249 1.00 0.00 C ATOM 395 CG1 VAL A 27 -10.461 4.400 7.245 1.00 0.00 C ATOM 396 CG2 VAL A 27 -8.571 3.715 5.764 1.00 0.00 C ATOM 0 H VAL A 27 -8.208 6.407 4.595 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.814 4.875 4.574 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.765 5.630 6.735 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.963 3.934 8.095 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.061 5.241 7.592 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.107 3.670 6.757 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.074 3.249 6.615 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.218 2.985 5.277 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.822 4.067 5.054 1.00 0.00 H new ATOM 406 N GLU A 28 -10.238 7.865 5.792 1.00 0.00 N ATOM 407 CA GLU A 28 -10.951 9.091 6.240 1.00 0.00 C ATOM 408 C GLU A 28 -11.342 9.956 5.038 1.00 0.00 C ATOM 409 O GLU A 28 -11.131 11.154 5.031 1.00 0.00 O ATOM 410 CB GLU A 28 -9.947 9.828 7.128 1.00 0.00 C ATOM 411 CG GLU A 28 -10.694 10.747 8.101 1.00 0.00 C ATOM 412 CD GLU A 28 -10.339 12.206 7.807 1.00 0.00 C ATOM 413 OE1 GLU A 28 -11.005 12.801 6.976 1.00 0.00 O ATOM 414 OE2 GLU A 28 -9.408 12.703 8.419 1.00 0.00 O ATOM 0 H GLU A 28 -9.223 7.952 5.733 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.874 8.858 6.770 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.342 9.110 7.682 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.263 10.413 6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.769 10.598 8.005 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.428 10.498 9.128 1.00 0.00 H new ATOM 421 N GLY A 29 -11.911 9.361 4.023 1.00 0.00 N ATOM 422 CA GLY A 29 -12.317 10.149 2.820 1.00 0.00 C ATOM 423 C GLY A 29 -11.105 10.901 2.263 1.00 0.00 C ATOM 424 O GLY A 29 -9.977 10.471 2.409 1.00 0.00 O ATOM 0 H GLY A 29 -12.113 8.362 3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.726 9.484 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -13.105 10.854 3.084 1.00 0.00 H new ATOM 428 N ASN A 30 -11.329 12.019 1.627 1.00 0.00 N ATOM 429 CA ASN A 30 -10.192 12.799 1.065 1.00 0.00 C ATOM 430 C ASN A 30 -10.632 14.225 0.713 1.00 0.00 C ATOM 431 O ASN A 30 -10.028 14.880 -0.113 1.00 0.00 O ATOM 432 CB ASN A 30 -9.773 12.039 -0.194 1.00 0.00 C ATOM 433 CG ASN A 30 -8.285 12.275 -0.459 1.00 0.00 C ATOM 434 OD1 ASN A 30 -7.521 12.502 0.457 1.00 0.00 O ATOM 435 ND2 ASN A 30 -7.839 12.228 -1.686 1.00 0.00 N ATOM 0 H ASN A 30 -12.252 12.425 1.473 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.373 12.895 1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.967 10.974 -0.070 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.363 12.374 -1.047 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.849 12.382 -1.875 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.481 12.037 -2.455 1.00 0.00 H new ATOM 442 N ASP A 31 -11.676 14.711 1.333 1.00 0.00 N ATOM 443 CA ASP A 31 -12.143 16.091 1.032 1.00 0.00 C ATOM 444 C ASP A 31 -11.248 17.122 1.737 1.00 0.00 C ATOM 445 O ASP A 31 -10.686 17.987 1.095 1.00 0.00 O ATOM 446 CB ASP A 31 -13.578 16.159 1.562 1.00 0.00 C ATOM 447 CG ASP A 31 -14.561 16.048 0.394 1.00 0.00 C ATOM 448 OD1 ASP A 31 -14.263 16.583 -0.660 1.00 0.00 O ATOM 449 OD2 ASP A 31 -15.596 15.428 0.575 1.00 0.00 O ATOM 0 H ASP A 31 -12.223 14.210 2.033 1.00 0.00 H new ATOM 0 HA ASP A 31 -12.100 16.316 -0.034 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -13.752 15.353 2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -13.736 17.096 2.096 1.00 0.00 H new ATOM 454 N PRO A 32 -11.138 16.998 3.039 1.00 0.00 N ATOM 455 CA PRO A 32 -10.294 17.939 3.815 1.00 0.00 C ATOM 456 C PRO A 32 -8.813 17.595 3.629 1.00 0.00 C ATOM 457 O PRO A 32 -8.443 16.883 2.716 1.00 0.00 O ATOM 458 CB PRO A 32 -10.727 17.702 5.259 1.00 0.00 C ATOM 459 CG PRO A 32 -11.267 16.308 5.284 1.00 0.00 C ATOM 460 CD PRO A 32 -11.776 15.992 3.900 1.00 0.00 C ATOM 0 HA PRO A 32 -10.411 18.978 3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -9.887 17.811 5.945 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.485 18.423 5.566 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.490 15.602 5.577 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -12.070 16.221 6.016 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -11.505 14.980 3.598 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -12.863 16.059 3.851 1.00 0.00 H new ATOM 468 N ILE A 33 -7.962 18.091 4.489 1.00 0.00 N ATOM 469 CA ILE A 33 -6.505 17.788 4.363 1.00 0.00 C ATOM 470 C ILE A 33 -6.278 16.271 4.374 1.00 0.00 C ATOM 471 O ILE A 33 -6.922 15.545 5.106 1.00 0.00 O ATOM 472 CB ILE A 33 -5.852 18.444 5.585 1.00 0.00 C ATOM 473 CG1 ILE A 33 -4.340 18.189 5.557 1.00 0.00 C ATOM 474 CG2 ILE A 33 -6.447 17.856 6.868 1.00 0.00 C ATOM 475 CD1 ILE A 33 -3.594 19.496 5.836 1.00 0.00 C ATOM 0 H ILE A 33 -8.213 18.693 5.273 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.084 18.164 3.431 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.040 19.517 5.561 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.073 17.440 6.303 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.046 17.791 4.586 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.980 18.325 7.734 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.521 18.042 6.890 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -6.264 16.782 6.895 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.520 19.313 5.816 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.851 20.232 5.074 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.879 19.875 6.817 1.00 0.00 H new ATOM 487 N ASN A 34 -5.372 15.791 3.565 1.00 0.00 N ATOM 488 CA ASN A 34 -5.110 14.321 3.527 1.00 0.00 C ATOM 489 C ASN A 34 -4.550 13.845 4.878 1.00 0.00 C ATOM 490 O ASN A 34 -5.295 13.472 5.762 1.00 0.00 O ATOM 491 CB ASN A 34 -4.089 14.128 2.402 1.00 0.00 C ATOM 492 CG ASN A 34 -4.706 14.561 1.071 1.00 0.00 C ATOM 493 OD1 ASN A 34 -5.396 13.793 0.430 1.00 0.00 O ATOM 494 ND2 ASN A 34 -4.483 15.766 0.623 1.00 0.00 N ATOM 0 H ASN A 34 -4.803 16.351 2.930 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.015 13.741 3.348 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.192 14.713 2.606 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.783 13.083 2.350 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.888 16.063 -0.265 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.904 16.411 1.161 1.00 0.00 H new ATOM 501 N SER A 35 -3.248 13.858 5.049 1.00 0.00 N ATOM 502 CA SER A 35 -2.651 13.408 6.345 1.00 0.00 C ATOM 503 C SER A 35 -3.214 12.044 6.757 1.00 0.00 C ATOM 504 O SER A 35 -3.554 11.823 7.903 1.00 0.00 O ATOM 505 CB SER A 35 -3.043 14.482 7.358 1.00 0.00 C ATOM 506 OG SER A 35 -1.868 15.095 7.871 1.00 0.00 O ATOM 0 H SER A 35 -2.574 14.161 4.346 1.00 0.00 H new ATOM 0 HA SER A 35 -1.570 13.288 6.275 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.680 15.229 6.885 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.620 14.039 8.170 1.00 0.00 H new ATOM 0 HG SER A 35 -2.116 15.786 8.520 1.00 0.00 H new ATOM 512 N ALA A 36 -3.317 11.128 5.829 1.00 0.00 N ATOM 513 CA ALA A 36 -3.859 9.779 6.159 1.00 0.00 C ATOM 514 C ALA A 36 -3.749 8.853 4.947 1.00 0.00 C ATOM 515 O ALA A 36 -2.916 9.040 4.081 1.00 0.00 O ATOM 516 CB ALA A 36 -5.329 10.016 6.520 1.00 0.00 C ATOM 0 H ALA A 36 -3.048 11.258 4.854 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.311 9.304 6.973 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -5.799 9.066 6.776 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.390 10.692 7.373 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.846 10.459 5.669 1.00 0.00 H new ATOM 522 N TYR A 37 -4.591 7.855 4.881 1.00 0.00 N ATOM 523 CA TYR A 37 -4.563 6.899 3.726 1.00 0.00 C ATOM 524 C TYR A 37 -3.245 6.119 3.726 1.00 0.00 C ATOM 525 O TYR A 37 -2.177 6.686 3.847 1.00 0.00 O ATOM 526 CB TYR A 37 -4.685 7.751 2.449 1.00 0.00 C ATOM 527 CG TYR A 37 -5.576 8.954 2.693 1.00 0.00 C ATOM 528 CD1 TYR A 37 -6.766 8.818 3.420 1.00 0.00 C ATOM 529 CD2 TYR A 37 -5.202 10.208 2.195 1.00 0.00 C ATOM 530 CE1 TYR A 37 -7.581 9.933 3.648 1.00 0.00 C ATOM 531 CE2 TYR A 37 -6.016 11.324 2.424 1.00 0.00 C ATOM 532 CZ TYR A 37 -7.205 11.185 3.150 1.00 0.00 C ATOM 533 OH TYR A 37 -8.005 12.286 3.377 1.00 0.00 O ATOM 0 H TYR A 37 -5.304 7.657 5.583 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.374 6.174 3.789 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.697 8.082 2.131 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.095 7.146 1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -7.055 7.851 3.805 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.285 10.315 1.634 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.499 9.827 4.208 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.727 12.291 2.041 1.00 0.00 H new ATOM 0 HH TYR A 37 -8.932 11.996 3.507 1.00 0.00 H new ATOM 543 N HIS A 38 -3.315 4.819 3.600 1.00 0.00 N ATOM 544 CA HIS A 38 -2.072 3.999 3.604 1.00 0.00 C ATOM 545 C HIS A 38 -2.087 2.994 2.451 1.00 0.00 C ATOM 546 O HIS A 38 -3.044 2.893 1.709 1.00 0.00 O ATOM 547 CB HIS A 38 -2.080 3.249 4.941 1.00 0.00 C ATOM 548 CG HIS A 38 -3.490 3.077 5.447 1.00 0.00 C ATOM 549 ND1 HIS A 38 -4.188 1.889 5.297 1.00 0.00 N ATOM 550 CD2 HIS A 38 -4.341 3.932 6.101 1.00 0.00 C ATOM 551 CE1 HIS A 38 -5.403 2.061 5.849 1.00 0.00 C ATOM 552 NE2 HIS A 38 -5.548 3.289 6.355 1.00 0.00 N ATOM 0 H HIS A 38 -4.182 4.291 3.495 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.185 4.621 3.483 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.611 2.273 4.819 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.489 3.797 5.675 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -3.844 1.039 4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.109 4.950 6.377 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.168 1.299 5.879 1.00 0.00 H new ATOM 560 N TYR A 39 -1.032 2.238 2.312 1.00 0.00 N ATOM 561 CA TYR A 39 -0.970 1.219 1.227 1.00 0.00 C ATOM 562 C TYR A 39 -1.161 -0.175 1.833 1.00 0.00 C ATOM 563 O TYR A 39 -0.520 -0.527 2.806 1.00 0.00 O ATOM 564 CB TYR A 39 0.433 1.354 0.631 1.00 0.00 C ATOM 565 CG TYR A 39 0.365 2.085 -0.689 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.179 1.451 -1.813 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.852 3.393 -0.790 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.236 2.127 -3.037 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.794 4.069 -2.015 1.00 0.00 C ATOM 570 CZ TYR A 39 0.251 3.436 -3.139 1.00 0.00 C ATOM 571 OH TYR A 39 0.195 4.102 -4.346 1.00 0.00 O ATOM 0 H TYR A 39 -0.205 2.283 2.908 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.742 1.361 0.471 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.080 1.894 1.322 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.873 0.367 0.487 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.554 0.441 -1.735 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.273 3.881 0.077 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.656 1.639 -3.904 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.168 5.079 -2.092 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.561 3.765 -4.871 1.00 0.00 H new ATOM 581 N ARG A 40 -2.034 -0.967 1.276 1.00 0.00 N ATOM 582 CA ARG A 40 -2.257 -2.336 1.839 1.00 0.00 C ATOM 583 C ARG A 40 -1.820 -3.405 0.834 1.00 0.00 C ATOM 584 O ARG A 40 -2.247 -3.416 -0.304 1.00 0.00 O ATOM 585 CB ARG A 40 -3.762 -2.437 2.123 1.00 0.00 C ATOM 586 CG ARG A 40 -4.562 -1.812 0.976 1.00 0.00 C ATOM 587 CD ARG A 40 -6.029 -2.235 1.085 1.00 0.00 C ATOM 588 NE ARG A 40 -6.071 -3.631 0.566 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.197 -4.288 0.553 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.644 -4.842 1.648 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.880 -4.392 -0.555 1.00 0.00 N ATOM 0 H ARG A 40 -2.601 -0.732 0.461 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.673 -2.497 2.745 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.046 -3.482 2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.997 -1.930 3.059 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.482 -0.726 1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.152 -2.129 0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.377 -2.188 2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.673 -1.578 0.501 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.219 -4.073 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.112 -4.761 2.514 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.525 -5.356 1.637 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.533 -3.959 -1.411 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.761 -4.906 -0.565 1.00 0.00 H new ATOM 605 N CYS A 41 -0.965 -4.302 1.254 1.00 0.00 N ATOM 606 CA CYS A 41 -0.482 -5.379 0.337 1.00 0.00 C ATOM 607 C CYS A 41 -1.552 -6.463 0.172 1.00 0.00 C ATOM 608 O CYS A 41 -1.973 -7.083 1.131 1.00 0.00 O ATOM 609 CB CYS A 41 0.766 -5.946 1.026 1.00 0.00 C ATOM 610 SG CYS A 41 1.737 -6.905 -0.156 1.00 0.00 S ATOM 0 H CYS A 41 -0.579 -4.335 2.197 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.264 -5.005 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.369 -5.134 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.474 -6.576 1.866 1.00 0.00 H new ATOM 0 HG CYS A 41 2.402 -6.097 -0.927 1.00 0.00 H new ATOM 615 N VAL A 42 -1.996 -6.698 -1.036 1.00 0.00 N ATOM 616 CA VAL A 42 -3.035 -7.738 -1.267 1.00 0.00 C ATOM 617 C VAL A 42 -2.549 -8.749 -2.308 1.00 0.00 C ATOM 618 O VAL A 42 -1.713 -8.445 -3.135 1.00 0.00 O ATOM 619 CB VAL A 42 -4.256 -6.984 -1.796 1.00 0.00 C ATOM 620 CG1 VAL A 42 -5.030 -6.376 -0.625 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.823 -5.870 -2.755 1.00 0.00 C ATOM 0 H VAL A 42 -1.680 -6.210 -1.874 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.262 -8.293 -0.357 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.894 -7.685 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.900 -5.839 -1.003 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.357 -7.170 0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.385 -5.685 -0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.704 -5.343 -3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.174 -5.169 -2.230 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.283 -6.304 -3.596 1.00 0.00 H new ATOM 631 N CYS A 43 -3.064 -9.949 -2.272 1.00 0.00 N ATOM 632 CA CYS A 43 -2.627 -10.977 -3.253 1.00 0.00 C ATOM 633 C CYS A 43 -3.717 -11.240 -4.296 1.00 0.00 C ATOM 634 O CYS A 43 -4.754 -11.801 -3.999 1.00 0.00 O ATOM 635 CB CYS A 43 -2.360 -12.237 -2.428 1.00 0.00 C ATOM 636 SG CYS A 43 -1.718 -13.540 -3.511 1.00 0.00 S ATOM 0 H CYS A 43 -3.769 -10.259 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.744 -10.654 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.643 -12.021 -1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.278 -12.570 -1.945 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.784 -14.199 -2.891 1.00 0.00 H new ATOM 641 N HIS A 44 -3.477 -10.854 -5.521 1.00 0.00 N ATOM 642 CA HIS A 44 -4.481 -11.096 -6.597 1.00 0.00 C ATOM 643 C HIS A 44 -3.860 -11.977 -7.682 1.00 0.00 C ATOM 644 O HIS A 44 -2.683 -12.278 -7.645 1.00 0.00 O ATOM 645 CB HIS A 44 -4.824 -9.715 -7.160 1.00 0.00 C ATOM 646 CG HIS A 44 -5.302 -8.817 -6.052 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.154 -9.265 -5.054 1.00 0.00 N ATOM 648 CD2 HIS A 44 -5.058 -7.496 -5.771 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.390 -8.230 -4.228 1.00 0.00 C ATOM 650 NE2 HIS A 44 -5.746 -7.126 -4.619 1.00 0.00 N ATOM 0 H HIS A 44 -2.626 -10.380 -5.823 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.371 -11.605 -6.227 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.947 -9.280 -7.640 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.595 -9.805 -7.925 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -6.533 -10.208 -4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.427 -6.842 -6.355 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.023 -8.284 -3.355 1.00 0.00 H new ATOM 658 N ARG A 45 -4.635 -12.391 -8.644 1.00 0.00 N ATOM 659 CA ARG A 45 -4.083 -13.255 -9.728 1.00 0.00 C ATOM 660 C ARG A 45 -2.979 -12.513 -10.486 1.00 0.00 C ATOM 661 O ARG A 45 -2.315 -13.143 -11.294 1.00 0.00 O ATOM 662 CB ARG A 45 -5.263 -13.548 -10.654 1.00 0.00 C ATOM 663 CG ARG A 45 -6.371 -14.252 -9.865 1.00 0.00 C ATOM 664 CD ARG A 45 -7.094 -15.246 -10.777 1.00 0.00 C ATOM 665 NE ARG A 45 -8.484 -15.310 -10.249 1.00 0.00 N ATOM 666 CZ ARG A 45 -9.218 -16.368 -10.470 1.00 0.00 C ATOM 667 NH1 ARG A 45 -8.930 -17.495 -9.879 1.00 0.00 N ATOM 668 NH2 ARG A 45 -10.238 -16.296 -11.279 1.00 0.00 N ATOM 669 OXT ARG A 45 -2.816 -11.328 -10.246 1.00 0.00 O ATOM 0 H ARG A 45 -5.627 -12.170 -8.728 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.641 -14.171 -9.335 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.641 -12.620 -11.083 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.940 -14.175 -11.485 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.946 -14.772 -9.006 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.077 -13.519 -9.476 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.081 -14.912 -11.814 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.616 -16.225 -10.751 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.863 -14.528 -9.715 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.133 -17.549 -9.245 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.502 -18.322 -10.051 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -10.463 -15.414 -11.739 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.811 -17.122 -11.452 1.00 0.00 H new