USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 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 28 HIS : no HD1:sc= -0.465 X(o=-0.47,f=-0.87!) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= -0.0919 USER MOD Set 2.2: A 4 THR OG1 : rot 124:sc= 0.794 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.14 K(o=-0.14,f=-0.64) USER MOD Single : A 34 ASN : amide:sc= -1.06 K(o=-1.1,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -8.219 11.075 2.516 1.00 0.00 N ATOM 2 CA TRP A 1 -8.438 9.619 2.765 1.00 0.00 C ATOM 3 C TRP A 1 -7.281 8.805 2.182 1.00 0.00 C ATOM 4 O TRP A 1 -6.368 8.416 2.881 1.00 0.00 O ATOM 5 CB TRP A 1 -9.750 9.288 2.046 1.00 0.00 C ATOM 6 CG TRP A 1 -9.898 7.802 1.898 1.00 0.00 C ATOM 7 CD1 TRP A 1 -9.214 6.872 2.605 1.00 0.00 C ATOM 8 CD2 TRP A 1 -10.780 7.062 1.002 1.00 0.00 C ATOM 9 NE1 TRP A 1 -9.613 5.612 2.196 1.00 0.00 N ATOM 10 CE2 TRP A 1 -10.578 5.676 1.212 1.00 0.00 C ATOM 11 CE3 TRP A 1 -11.725 7.454 0.036 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -11.289 4.715 0.491 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -12.442 6.489 -0.691 1.00 0.00 C ATOM 14 CH2 TRP A 1 -12.224 5.123 -0.464 1.00 0.00 C ATOM 0 H1 TRP A 1 -9.010 11.618 2.916 1.00 0.00 H new ATOM 0 H2 TRP A 1 -7.331 11.374 2.966 1.00 0.00 H new ATOM 0 H3 TRP A 1 -8.163 11.248 1.492 1.00 0.00 H new ATOM 0 HA TRP A 1 -8.487 9.382 3.828 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -10.593 9.691 2.608 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -9.765 9.762 1.065 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -8.476 7.080 3.366 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -9.239 4.742 2.576 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -11.900 8.504 -0.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -11.118 3.664 0.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -13.166 6.802 -1.429 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -12.778 4.386 -1.027 1.00 0.00 H new ATOM 27 N CYS A 2 -7.321 8.538 0.907 1.00 0.00 N ATOM 28 CA CYS A 2 -6.233 7.741 0.278 1.00 0.00 C ATOM 29 C CYS A 2 -5.080 8.660 -0.139 1.00 0.00 C ATOM 30 O CYS A 2 -4.760 8.790 -1.303 1.00 0.00 O ATOM 31 CB CYS A 2 -6.891 7.088 -0.938 1.00 0.00 C ATOM 32 SG CYS A 2 -5.639 6.306 -1.992 1.00 0.00 S ATOM 0 H CYS A 2 -8.061 8.838 0.273 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.805 7.000 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.616 6.343 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.439 7.837 -1.509 1.00 0.00 H new ATOM 37 N SER A 3 -4.447 9.290 0.811 1.00 0.00 N ATOM 38 CA SER A 3 -3.306 10.186 0.478 1.00 0.00 C ATOM 39 C SER A 3 -1.996 9.418 0.650 1.00 0.00 C ATOM 40 O SER A 3 -1.036 9.633 -0.061 1.00 0.00 O ATOM 41 CB SER A 3 -3.392 11.335 1.479 1.00 0.00 C ATOM 42 OG SER A 3 -2.912 10.894 2.742 1.00 0.00 O ATOM 0 H SER A 3 -4.671 9.223 1.804 1.00 0.00 H new ATOM 0 HA SER A 3 -3.342 10.550 -0.549 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.803 12.183 1.129 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.423 11.678 1.568 1.00 0.00 H new ATOM 0 HG SER A 3 -2.964 11.630 3.387 1.00 0.00 H new ATOM 48 N THR A 4 -1.961 8.510 1.589 1.00 0.00 N ATOM 49 CA THR A 4 -0.725 7.710 1.811 1.00 0.00 C ATOM 50 C THR A 4 -0.766 6.445 0.947 1.00 0.00 C ATOM 51 O THR A 4 -0.273 5.401 1.330 1.00 0.00 O ATOM 52 CB THR A 4 -0.745 7.350 3.297 1.00 0.00 C ATOM 53 OG1 THR A 4 -2.086 7.355 3.765 1.00 0.00 O ATOM 54 CG2 THR A 4 0.077 8.373 4.084 1.00 0.00 C ATOM 0 H THR A 4 -2.738 8.289 2.212 1.00 0.00 H new ATOM 0 HA THR A 4 0.180 8.255 1.542 1.00 0.00 H new ATOM 0 HB THR A 4 -0.315 6.358 3.437 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.299 6.482 4.157 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.062 8.115 5.143 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.106 8.368 3.724 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.350 9.366 3.946 1.00 0.00 H new ATOM 62 N CYS A 5 -1.349 6.534 -0.219 1.00 0.00 N ATOM 63 CA CYS A 5 -1.420 5.342 -1.115 1.00 0.00 C ATOM 64 C CYS A 5 -0.224 5.345 -2.073 1.00 0.00 C ATOM 65 O CYS A 5 0.438 6.349 -2.245 1.00 0.00 O ATOM 66 CB CYS A 5 -2.727 5.504 -1.897 1.00 0.00 C ATOM 67 SG CYS A 5 -4.076 5.934 -0.766 1.00 0.00 S ATOM 0 H CYS A 5 -1.779 7.381 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.394 4.404 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.614 6.281 -2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.963 4.579 -2.423 1.00 0.00 H new ATOM 72 N LEU A 6 0.057 4.235 -2.698 1.00 0.00 N ATOM 73 CA LEU A 6 1.210 4.186 -3.645 1.00 0.00 C ATOM 74 C LEU A 6 0.708 4.147 -5.089 1.00 0.00 C ATOM 75 O LEU A 6 -0.472 4.275 -5.352 1.00 0.00 O ATOM 76 CB LEU A 6 1.951 2.893 -3.303 1.00 0.00 C ATOM 77 CG LEU A 6 2.271 2.867 -1.809 1.00 0.00 C ATOM 78 CD1 LEU A 6 3.050 1.594 -1.473 1.00 0.00 C ATOM 79 CD2 LEU A 6 3.116 4.091 -1.451 1.00 0.00 C ATOM 0 H LEU A 6 -0.459 3.361 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 6 1.853 5.061 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.340 2.030 -3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.871 2.824 -3.884 1.00 0.00 H new ATOM 0 HG LEU A 6 1.343 2.883 -1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.277 1.577 -0.407 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.449 0.721 -1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.979 1.575 -2.042 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.346 4.075 -0.386 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.044 4.073 -2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.561 4.998 -1.689 1.00 0.00 H new ATOM 91 N ASP A 7 1.594 3.965 -6.028 1.00 0.00 N ATOM 92 CA ASP A 7 1.170 3.910 -7.455 1.00 0.00 C ATOM 93 C ASP A 7 1.210 2.463 -7.951 1.00 0.00 C ATOM 94 O ASP A 7 1.018 2.192 -9.120 1.00 0.00 O ATOM 95 CB ASP A 7 2.189 4.765 -8.208 1.00 0.00 C ATOM 96 CG ASP A 7 1.667 5.061 -9.615 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.720 5.821 -9.726 1.00 0.00 O ATOM 98 OD2 ASP A 7 2.225 4.522 -10.558 1.00 0.00 O ATOM 0 H ASP A 7 2.595 3.852 -5.869 1.00 0.00 H new ATOM 0 HA ASP A 7 0.153 4.274 -7.602 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.365 5.697 -7.671 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.145 4.244 -8.265 1.00 0.00 H new ATOM 103 N LEU A 8 1.458 1.532 -7.069 1.00 0.00 N ATOM 104 CA LEU A 8 1.510 0.102 -7.490 1.00 0.00 C ATOM 105 C LEU A 8 0.282 -0.646 -6.975 1.00 0.00 C ATOM 106 O LEU A 8 -0.315 -0.282 -5.979 1.00 0.00 O ATOM 107 CB LEU A 8 2.787 -0.460 -6.860 1.00 0.00 C ATOM 108 CG LEU A 8 4.011 0.125 -7.569 1.00 0.00 C ATOM 109 CD1 LEU A 8 5.243 -0.034 -6.676 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.242 -0.617 -8.887 1.00 0.00 C ATOM 0 H LEU A 8 1.627 1.699 -6.077 1.00 0.00 H new ATOM 0 HA LEU A 8 1.515 -0.005 -8.575 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.818 -0.216 -5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.795 -1.547 -6.938 1.00 0.00 H new ATOM 0 HG LEU A 8 3.840 1.182 -7.771 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.115 0.383 -7.181 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.082 0.494 -5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.412 -1.092 -6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.114 -0.200 -9.391 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.411 -1.675 -8.684 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.366 -0.506 -9.526 1.00 0.00 H new ATOM 122 N ALA A 9 -0.099 -1.690 -7.654 1.00 0.00 N ATOM 123 CA ALA A 9 -1.290 -2.470 -7.224 1.00 0.00 C ATOM 124 C ALA A 9 -0.995 -3.220 -5.923 1.00 0.00 C ATOM 125 O ALA A 9 0.122 -3.239 -5.445 1.00 0.00 O ATOM 126 CB ALA A 9 -1.538 -3.450 -8.368 1.00 0.00 C ATOM 0 H ALA A 9 0.366 -2.038 -8.493 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.156 -1.837 -7.028 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.404 -4.070 -8.135 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.725 -2.896 -9.288 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.662 -4.085 -8.499 1.00 0.00 H new ATOM 132 N CYS A 10 -1.988 -3.837 -5.342 1.00 0.00 N ATOM 133 CA CYS A 10 -1.754 -4.580 -4.072 1.00 0.00 C ATOM 134 C CYS A 10 -2.270 -6.014 -4.188 1.00 0.00 C ATOM 135 O CYS A 10 -2.626 -6.476 -5.254 1.00 0.00 O ATOM 136 CB CYS A 10 -2.549 -3.818 -3.014 1.00 0.00 C ATOM 137 SG CYS A 10 -4.293 -3.767 -3.492 1.00 0.00 S ATOM 0 H CYS A 10 -2.947 -3.859 -5.690 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.694 -4.642 -3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.441 -4.302 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.159 -2.805 -2.910 1.00 0.00 H new ATOM 142 N GLY A 11 -2.311 -6.718 -3.093 1.00 0.00 N ATOM 143 CA GLY A 11 -2.802 -8.123 -3.125 1.00 0.00 C ATOM 144 C GLY A 11 -2.091 -8.928 -2.039 1.00 0.00 C ATOM 145 O GLY A 11 -2.701 -9.396 -1.099 1.00 0.00 O ATOM 0 H GLY A 11 -2.025 -6.380 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.880 -8.148 -2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.614 -8.564 -4.104 1.00 0.00 H new ATOM 149 N ALA A 12 -0.802 -9.089 -2.159 1.00 0.00 N ATOM 150 CA ALA A 12 -0.047 -9.861 -1.132 1.00 0.00 C ATOM 151 C ALA A 12 0.600 -8.908 -0.123 1.00 0.00 C ATOM 152 O ALA A 12 1.175 -7.900 -0.487 1.00 0.00 O ATOM 153 CB ALA A 12 1.022 -10.623 -1.916 1.00 0.00 C ATOM 0 H ALA A 12 -0.238 -8.719 -2.924 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.690 -10.533 -0.564 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.623 -11.218 -1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.542 -11.281 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.664 -9.914 -2.439 1.00 0.00 H new ATOM 159 N SER A 13 0.513 -9.219 1.142 1.00 0.00 N ATOM 160 CA SER A 13 1.124 -8.331 2.171 1.00 0.00 C ATOM 161 C SER A 13 2.508 -7.870 1.710 1.00 0.00 C ATOM 162 O SER A 13 2.774 -6.690 1.590 1.00 0.00 O ATOM 163 CB SER A 13 1.234 -9.196 3.427 1.00 0.00 C ATOM 164 OG SER A 13 0.728 -8.472 4.541 1.00 0.00 O ATOM 0 H SER A 13 0.046 -10.049 1.507 1.00 0.00 H new ATOM 0 HA SER A 13 0.533 -7.433 2.349 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.674 -10.122 3.295 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.273 -9.474 3.601 1.00 0.00 H new ATOM 0 HG SER A 13 0.795 -9.024 5.348 1.00 0.00 H new ATOM 170 N ARG A 14 3.392 -8.793 1.447 1.00 0.00 N ATOM 171 CA ARG A 14 4.759 -8.410 0.992 1.00 0.00 C ATOM 172 C ARG A 14 4.677 -7.553 -0.275 1.00 0.00 C ATOM 173 O ARG A 14 5.472 -6.658 -0.481 1.00 0.00 O ATOM 174 CB ARG A 14 5.465 -9.737 0.706 1.00 0.00 C ATOM 175 CG ARG A 14 4.977 -10.307 -0.628 1.00 0.00 C ATOM 176 CD ARG A 14 5.647 -11.659 -0.879 1.00 0.00 C ATOM 177 NE ARG A 14 4.605 -12.671 -0.551 1.00 0.00 N ATOM 178 CZ ARG A 14 3.560 -12.809 -1.321 1.00 0.00 C ATOM 179 NH1 ARG A 14 3.415 -12.050 -2.374 1.00 0.00 N ATOM 180 NH2 ARG A 14 2.658 -13.708 -1.038 1.00 0.00 N ATOM 0 H ARG A 14 3.227 -9.796 1.527 1.00 0.00 H new ATOM 0 HA ARG A 14 5.293 -7.818 1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.544 -9.586 0.674 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.266 -10.446 1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.893 -10.423 -0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.211 -9.617 -1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.975 -11.751 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.530 -11.784 -0.253 1.00 0.00 H new ATOM 0 HE ARG A 14 4.708 -13.258 0.277 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.120 -11.347 -2.597 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.597 -12.160 -2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.770 -14.302 -0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.841 -13.817 -1.639 1.00 0.00 H new ATOM 194 N GLU A 15 3.722 -7.818 -1.126 1.00 0.00 N ATOM 195 CA GLU A 15 3.598 -7.010 -2.373 1.00 0.00 C ATOM 196 C GLU A 15 3.521 -5.525 -2.024 1.00 0.00 C ATOM 197 O GLU A 15 4.147 -4.698 -2.653 1.00 0.00 O ATOM 198 CB GLU A 15 2.299 -7.479 -3.026 1.00 0.00 C ATOM 199 CG GLU A 15 2.354 -7.193 -4.527 1.00 0.00 C ATOM 200 CD GLU A 15 1.824 -8.404 -5.297 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.005 -9.119 -4.744 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.247 -8.596 -6.425 1.00 0.00 O ATOM 0 H GLU A 15 3.026 -8.555 -1.012 1.00 0.00 H new ATOM 0 HA GLU A 15 4.452 -7.139 -3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.156 -8.546 -2.853 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.448 -6.966 -2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.759 -6.310 -4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.379 -6.976 -4.829 1.00 0.00 H new ATOM 209 N CYS A 16 2.768 -5.181 -1.015 1.00 0.00 N ATOM 210 CA CYS A 16 2.668 -3.749 -0.615 1.00 0.00 C ATOM 211 C CYS A 16 3.768 -3.438 0.402 1.00 0.00 C ATOM 212 O CYS A 16 4.131 -2.300 0.622 1.00 0.00 O ATOM 213 CB CYS A 16 1.284 -3.604 0.022 1.00 0.00 C ATOM 214 SG CYS A 16 0.008 -3.963 -1.211 1.00 0.00 S ATOM 0 H CYS A 16 2.218 -5.829 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 16 2.790 -3.064 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.189 -4.285 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.155 -2.594 0.410 1.00 0.00 H new ATOM 219 N TYR A 17 4.302 -4.458 1.016 1.00 0.00 N ATOM 220 CA TYR A 17 5.387 -4.261 2.018 1.00 0.00 C ATOM 221 C TYR A 17 6.636 -3.694 1.335 1.00 0.00 C ATOM 222 O TYR A 17 7.292 -2.805 1.844 1.00 0.00 O ATOM 223 CB TYR A 17 5.662 -5.669 2.553 1.00 0.00 C ATOM 224 CG TYR A 17 6.179 -5.595 3.969 1.00 0.00 C ATOM 225 CD1 TYR A 17 7.539 -5.361 4.208 1.00 0.00 C ATOM 226 CD2 TYR A 17 5.300 -5.771 5.045 1.00 0.00 C ATOM 227 CE1 TYR A 17 8.018 -5.300 5.522 1.00 0.00 C ATOM 228 CE2 TYR A 17 5.780 -5.711 6.359 1.00 0.00 C ATOM 229 CZ TYR A 17 7.139 -5.476 6.598 1.00 0.00 C ATOM 230 OH TYR A 17 7.613 -5.416 7.892 1.00 0.00 O ATOM 0 H TYR A 17 4.030 -5.429 0.864 1.00 0.00 H new ATOM 0 HA TYR A 17 5.113 -3.561 2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.749 -6.263 2.522 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.391 -6.172 1.917 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.218 -5.228 3.379 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.251 -5.953 4.861 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.066 -5.117 5.706 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.101 -5.846 7.188 1.00 0.00 H new ATOM 0 HH TYR A 17 6.873 -5.558 8.518 1.00 0.00 H new ATOM 240 N ASP A 18 6.969 -4.213 0.186 1.00 0.00 N ATOM 241 CA ASP A 18 8.176 -3.730 -0.546 1.00 0.00 C ATOM 242 C ASP A 18 8.020 -2.266 -0.986 1.00 0.00 C ATOM 243 O ASP A 18 8.856 -1.439 -0.680 1.00 0.00 O ATOM 244 CB ASP A 18 8.274 -4.643 -1.769 1.00 0.00 C ATOM 245 CG ASP A 18 9.554 -5.478 -1.688 1.00 0.00 C ATOM 246 OD1 ASP A 18 10.191 -5.455 -0.648 1.00 0.00 O ATOM 247 OD2 ASP A 18 9.877 -6.127 -2.670 1.00 0.00 O ATOM 0 H ASP A 18 6.453 -4.958 -0.282 1.00 0.00 H new ATOM 0 HA ASP A 18 9.067 -3.764 0.081 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.404 -5.298 -1.817 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.275 -4.046 -2.681 1.00 0.00 H new ATOM 252 N PRO A 19 6.964 -1.997 -1.707 1.00 0.00 N ATOM 253 CA PRO A 19 6.713 -0.620 -2.215 1.00 0.00 C ATOM 254 C PRO A 19 6.381 0.349 -1.075 1.00 0.00 C ATOM 255 O PRO A 19 7.022 1.367 -0.908 1.00 0.00 O ATOM 256 CB PRO A 19 5.512 -0.796 -3.141 1.00 0.00 C ATOM 257 CG PRO A 19 4.830 -2.030 -2.652 1.00 0.00 C ATOM 258 CD PRO A 19 5.909 -2.931 -2.115 1.00 0.00 C ATOM 0 HA PRO A 19 7.584 -0.195 -2.714 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.848 0.067 -3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.826 -0.903 -4.179 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.103 -1.790 -1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.284 -2.517 -3.460 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.553 -3.526 -1.274 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.263 -3.630 -2.873 1.00 0.00 H new ATOM 266 N CYS A 20 5.382 0.045 -0.298 1.00 0.00 N ATOM 267 CA CYS A 20 5.003 0.952 0.823 1.00 0.00 C ATOM 268 C CYS A 20 6.235 1.280 1.664 1.00 0.00 C ATOM 269 O CYS A 20 6.392 2.380 2.155 1.00 0.00 O ATOM 270 CB CYS A 20 3.986 0.159 1.641 1.00 0.00 C ATOM 271 SG CYS A 20 3.397 1.171 3.021 1.00 0.00 S ATOM 0 H CYS A 20 4.809 -0.794 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 20 4.593 1.900 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.148 -0.137 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.441 -0.757 2.017 1.00 0.00 H new ATOM 276 N PHE A 21 7.110 0.331 1.829 1.00 0.00 N ATOM 277 CA PHE A 21 8.338 0.583 2.638 1.00 0.00 C ATOM 278 C PHE A 21 9.315 1.466 1.855 1.00 0.00 C ATOM 279 O PHE A 21 10.065 2.235 2.420 1.00 0.00 O ATOM 280 CB PHE A 21 8.942 -0.801 2.877 1.00 0.00 C ATOM 281 CG PHE A 21 10.107 -0.691 3.835 1.00 0.00 C ATOM 282 CD1 PHE A 21 9.974 0.047 5.018 1.00 0.00 C ATOM 283 CD2 PHE A 21 11.319 -1.327 3.539 1.00 0.00 C ATOM 284 CE1 PHE A 21 11.054 0.148 5.904 1.00 0.00 C ATOM 285 CE2 PHE A 21 12.398 -1.225 4.425 1.00 0.00 C ATOM 286 CZ PHE A 21 12.265 -0.488 5.608 1.00 0.00 C ATOM 0 H PHE A 21 7.031 -0.609 1.440 1.00 0.00 H new ATOM 0 HA PHE A 21 8.120 1.101 3.572 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.186 -1.473 3.284 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.275 -1.231 1.932 1.00 0.00 H new ATOM 0 HD1 PHE A 21 9.040 0.538 5.247 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.421 -1.896 2.627 1.00 0.00 H new ATOM 0 HE1 PHE A 21 10.952 0.717 6.816 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.333 -1.715 4.196 1.00 0.00 H new ATOM 0 HZ PHE A 21 13.097 -0.410 6.292 1.00 0.00 H new ATOM 296 N LYS A 22 9.316 1.356 0.557 1.00 0.00 N ATOM 297 CA LYS A 22 10.249 2.180 -0.263 1.00 0.00 C ATOM 298 C LYS A 22 9.758 3.630 -0.358 1.00 0.00 C ATOM 299 O LYS A 22 10.541 4.553 -0.466 1.00 0.00 O ATOM 300 CB LYS A 22 10.234 1.519 -1.640 1.00 0.00 C ATOM 301 CG LYS A 22 11.493 1.916 -2.412 1.00 0.00 C ATOM 302 CD LYS A 22 12.731 1.510 -1.612 1.00 0.00 C ATOM 303 CE LYS A 22 13.815 1.007 -2.569 1.00 0.00 C ATOM 304 NZ LYS A 22 14.937 0.561 -1.693 1.00 0.00 N ATOM 0 H LYS A 22 8.710 0.730 0.026 1.00 0.00 H new ATOM 0 HA LYS A 22 11.249 2.222 0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.187 0.435 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.345 1.825 -2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.502 1.431 -3.388 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.499 2.991 -2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.102 2.360 -1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.474 0.731 -0.895 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.446 0.186 -3.185 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.136 1.796 -3.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.716 0.203 -2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.273 1.364 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.605 -0.196 -1.062 1.00 0.00 H new ATOM 318 N ALA A 23 8.470 3.839 -0.332 1.00 0.00 N ATOM 319 CA ALA A 23 7.938 5.231 -0.434 1.00 0.00 C ATOM 320 C ALA A 23 7.808 5.870 0.952 1.00 0.00 C ATOM 321 O ALA A 23 8.478 6.833 1.267 1.00 0.00 O ATOM 322 CB ALA A 23 6.561 5.078 -1.083 1.00 0.00 C ATOM 0 H ALA A 23 7.763 3.109 -0.245 1.00 0.00 H new ATOM 0 HA ALA A 23 8.599 5.877 -1.011 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.100 6.059 -1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.670 4.615 -2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.930 4.450 -0.454 1.00 0.00 H new ATOM 328 N PHE A 24 6.942 5.350 1.778 1.00 0.00 N ATOM 329 CA PHE A 24 6.761 5.938 3.137 1.00 0.00 C ATOM 330 C PHE A 24 7.865 5.464 4.086 1.00 0.00 C ATOM 331 O PHE A 24 8.300 6.191 4.957 1.00 0.00 O ATOM 332 CB PHE A 24 5.399 5.429 3.606 1.00 0.00 C ATOM 333 CG PHE A 24 4.342 5.848 2.614 1.00 0.00 C ATOM 334 CD1 PHE A 24 4.334 7.154 2.110 1.00 0.00 C ATOM 335 CD2 PHE A 24 3.370 4.930 2.197 1.00 0.00 C ATOM 336 CE1 PHE A 24 3.354 7.542 1.190 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.391 5.319 1.276 1.00 0.00 C ATOM 338 CZ PHE A 24 2.382 6.625 0.772 1.00 0.00 C ATOM 0 H PHE A 24 6.352 4.544 1.572 1.00 0.00 H new ATOM 0 HA PHE A 24 6.813 7.027 3.120 1.00 0.00 H new ATOM 0 HB2 PHE A 24 5.416 4.343 3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.168 5.830 4.593 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.084 7.862 2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.376 3.923 2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 24 3.347 8.550 0.802 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.642 4.611 0.954 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.626 6.925 0.061 1.00 0.00 H new ATOM 348 N GLY A 25 8.318 4.251 3.933 1.00 0.00 N ATOM 349 CA GLY A 25 9.387 3.738 4.836 1.00 0.00 C ATOM 350 C GLY A 25 8.765 2.821 5.890 1.00 0.00 C ATOM 351 O GLY A 25 9.457 2.196 6.669 1.00 0.00 O ATOM 0 H GLY A 25 7.995 3.593 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.135 3.193 4.260 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.900 4.569 5.319 1.00 0.00 H new ATOM 355 N ARG A 26 7.463 2.736 5.921 1.00 0.00 N ATOM 356 CA ARG A 26 6.795 1.859 6.923 1.00 0.00 C ATOM 357 C ARG A 26 5.861 0.874 6.215 1.00 0.00 C ATOM 358 O ARG A 26 4.848 1.254 5.660 1.00 0.00 O ATOM 359 CB ARG A 26 5.998 2.812 7.814 1.00 0.00 C ATOM 360 CG ARG A 26 6.890 3.321 8.946 1.00 0.00 C ATOM 361 CD ARG A 26 6.285 2.914 10.290 1.00 0.00 C ATOM 362 NE ARG A 26 5.982 4.199 10.979 1.00 0.00 N ATOM 363 CZ ARG A 26 5.126 4.229 11.966 1.00 0.00 C ATOM 364 NH1 ARG A 26 4.527 3.133 12.350 1.00 0.00 N ATOM 365 NH2 ARG A 26 4.864 5.359 12.564 1.00 0.00 N ATOM 0 H ARG A 26 6.833 3.237 5.295 1.00 0.00 H new ATOM 0 HA ARG A 26 7.506 1.267 7.498 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.626 3.651 7.226 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.128 2.300 8.225 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.894 2.908 8.847 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.984 4.405 8.890 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.383 2.317 10.153 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.982 2.309 10.870 1.00 0.00 H new ATOM 0 HE ARG A 26 6.444 5.058 10.680 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.727 2.251 11.879 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.859 3.160 13.121 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.327 6.216 12.261 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.196 5.385 13.335 1.00 0.00 H new ATOM 379 N ALA A 27 6.197 -0.387 6.221 1.00 0.00 N ATOM 380 CA ALA A 27 5.331 -1.393 5.541 1.00 0.00 C ATOM 381 C ALA A 27 4.096 -1.705 6.391 1.00 0.00 C ATOM 382 O ALA A 27 3.876 -2.829 6.796 1.00 0.00 O ATOM 383 CB ALA A 27 6.207 -2.637 5.396 1.00 0.00 C ATOM 0 H ALA A 27 7.033 -0.764 6.667 1.00 0.00 H new ATOM 0 HA ALA A 27 4.966 -1.033 4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.640 -3.426 4.903 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.087 -2.395 4.799 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.521 -2.978 6.383 1.00 0.00 H new ATOM 389 N HIS A 28 3.282 -0.720 6.657 1.00 0.00 N ATOM 390 CA HIS A 28 2.059 -0.964 7.473 1.00 0.00 C ATOM 391 C HIS A 28 0.832 -0.412 6.741 1.00 0.00 C ATOM 392 O HIS A 28 0.397 0.698 6.983 1.00 0.00 O ATOM 393 CB HIS A 28 2.295 -0.209 8.782 1.00 0.00 C ATOM 394 CG HIS A 28 1.580 -0.895 9.920 1.00 0.00 C ATOM 395 ND1 HIS A 28 1.063 -2.181 9.819 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.292 -0.480 11.198 1.00 0.00 C ATOM 397 CE1 HIS A 28 0.498 -2.485 11.002 1.00 0.00 C ATOM 398 NE2 HIS A 28 0.609 -1.485 11.877 1.00 0.00 N ATOM 0 H HIS A 28 3.411 0.242 6.345 1.00 0.00 H new ATOM 0 HA HIS A 28 1.878 -2.024 7.650 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.363 -0.158 8.993 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.940 0.817 8.687 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.556 0.481 11.613 1.00 0.00 H new ATOM 0 HE1 HIS A 28 0.013 -3.426 11.217 1.00 0.00 H new ATOM 0 HE2 HIS A 28 0.267 -1.462 12.838 1.00 0.00 H new ATOM 406 N GLY A 29 0.278 -1.173 5.839 1.00 0.00 N ATOM 407 CA GLY A 29 -0.909 -0.684 5.087 1.00 0.00 C ATOM 408 C GLY A 29 -1.813 -1.856 4.714 1.00 0.00 C ATOM 409 O GLY A 29 -1.979 -2.796 5.466 1.00 0.00 O ATOM 0 H GLY A 29 0.595 -2.110 5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.462 0.034 5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.588 -0.161 4.186 1.00 0.00 H new ATOM 413 N LYS A 30 -2.402 -1.801 3.552 1.00 0.00 N ATOM 414 CA LYS A 30 -3.305 -2.903 3.114 1.00 0.00 C ATOM 415 C LYS A 30 -3.473 -2.872 1.593 1.00 0.00 C ATOM 416 O LYS A 30 -2.804 -2.132 0.899 1.00 0.00 O ATOM 417 CB LYS A 30 -4.640 -2.609 3.797 1.00 0.00 C ATOM 418 CG LYS A 30 -4.566 -3.017 5.272 1.00 0.00 C ATOM 419 CD LYS A 30 -5.974 -3.311 5.797 1.00 0.00 C ATOM 420 CE LYS A 30 -6.551 -2.051 6.450 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.305 -2.223 7.911 1.00 0.00 N ATOM 0 H LYS A 30 -2.297 -1.037 2.884 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.915 -3.887 3.375 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.876 -1.548 3.715 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.442 -3.154 3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.934 -3.898 5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.108 -2.220 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.617 -3.637 4.980 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.941 -4.126 6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.064 -1.152 6.071 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.616 -1.950 6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.674 -1.397 8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.786 -3.082 8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.283 -2.310 8.083 1.00 0.00 H new ATOM 435 N CYS A 31 -4.372 -3.661 1.074 1.00 0.00 N ATOM 436 CA CYS A 31 -4.599 -3.670 -0.400 1.00 0.00 C ATOM 437 C CYS A 31 -5.989 -3.113 -0.707 1.00 0.00 C ATOM 438 O CYS A 31 -6.975 -3.820 -0.656 1.00 0.00 O ATOM 439 CB CYS A 31 -4.510 -5.140 -0.812 1.00 0.00 C ATOM 440 SG CYS A 31 -5.117 -5.324 -2.506 1.00 0.00 S ATOM 0 H CYS A 31 -4.961 -4.301 1.607 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.875 -3.058 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.479 -5.487 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.100 -5.756 -0.133 1.00 0.00 H new ATOM 445 N MET A 32 -6.081 -1.849 -1.014 1.00 0.00 N ATOM 446 CA MET A 32 -7.416 -1.254 -1.309 1.00 0.00 C ATOM 447 C MET A 32 -7.463 -0.723 -2.745 1.00 0.00 C ATOM 448 O MET A 32 -6.469 -0.282 -3.288 1.00 0.00 O ATOM 449 CB MET A 32 -7.568 -0.110 -0.306 1.00 0.00 C ATOM 450 CG MET A 32 -8.979 0.470 -0.401 1.00 0.00 C ATOM 451 SD MET A 32 -9.013 2.108 0.369 1.00 0.00 S ATOM 452 CE MET A 32 -9.619 1.585 1.992 1.00 0.00 C ATOM 0 H MET A 32 -5.293 -1.204 -1.073 1.00 0.00 H new ATOM 0 HA MET A 32 -8.220 -1.985 -1.221 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.380 -0.472 0.705 1.00 0.00 H new ATOM 0 HB3 MET A 32 -6.830 0.666 -0.509 1.00 0.00 H new ATOM 0 HG2 MET A 32 -9.285 0.541 -1.445 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.689 -0.191 0.095 1.00 0.00 H new ATOM 0 HE1 MET A 32 -9.716 2.455 2.642 1.00 0.00 H new ATOM 0 HE2 MET A 32 -10.591 1.105 1.880 1.00 0.00 H new ATOM 0 HE3 MET A 32 -8.915 0.880 2.433 1.00 0.00 H new ATOM 462 N ASN A 33 -8.612 -0.761 -3.362 1.00 0.00 N ATOM 463 CA ASN A 33 -8.724 -0.259 -4.761 1.00 0.00 C ATOM 464 C ASN A 33 -7.653 -0.911 -5.639 1.00 0.00 C ATOM 465 O ASN A 33 -7.022 -0.263 -6.451 1.00 0.00 O ATOM 466 CB ASN A 33 -8.487 1.248 -4.663 1.00 0.00 C ATOM 467 CG ASN A 33 -9.753 1.996 -5.083 1.00 0.00 C ATOM 468 OD1 ASN A 33 -10.412 1.615 -6.030 1.00 0.00 O ATOM 469 ND2 ASN A 33 -10.124 3.053 -4.413 1.00 0.00 N ATOM 0 H ASN A 33 -9.478 -1.118 -2.958 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.691 -0.491 -5.207 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.215 1.518 -3.643 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.653 1.537 -5.302 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.967 3.559 -4.684 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.571 3.373 -3.618 1.00 0.00 H new ATOM 476 N ASN A 34 -7.436 -2.187 -5.474 1.00 0.00 N ATOM 477 CA ASN A 34 -6.399 -2.878 -6.290 1.00 0.00 C ATOM 478 C ASN A 34 -5.053 -2.167 -6.132 1.00 0.00 C ATOM 479 O ASN A 34 -4.150 -2.339 -6.925 1.00 0.00 O ATOM 480 CB ASN A 34 -6.893 -2.784 -7.735 1.00 0.00 C ATOM 481 CG ASN A 34 -7.883 -3.918 -8.022 1.00 0.00 C ATOM 482 OD1 ASN A 34 -8.183 -4.200 -9.165 1.00 0.00 O ATOM 483 ND2 ASN A 34 -8.407 -4.586 -7.029 1.00 0.00 N ATOM 0 H ASN A 34 -7.932 -2.781 -4.809 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.253 -3.914 -5.983 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.373 -1.820 -7.903 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.049 -2.844 -8.422 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.066 -5.342 -7.214 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.157 -4.351 -6.068 1.00 0.00 H new ATOM 490 N LYS A 35 -4.915 -1.369 -5.106 1.00 0.00 N ATOM 491 CA LYS A 35 -3.630 -0.643 -4.884 1.00 0.00 C ATOM 492 C LYS A 35 -3.201 -0.780 -3.421 1.00 0.00 C ATOM 493 O LYS A 35 -4.008 -1.039 -2.551 1.00 0.00 O ATOM 494 CB LYS A 35 -3.934 0.819 -5.213 1.00 0.00 C ATOM 495 CG LYS A 35 -4.247 0.958 -6.704 1.00 0.00 C ATOM 496 CD LYS A 35 -3.666 2.273 -7.228 1.00 0.00 C ATOM 497 CE LYS A 35 -4.611 2.865 -8.277 1.00 0.00 C ATOM 498 NZ LYS A 35 -4.210 4.296 -8.403 1.00 0.00 N ATOM 0 H LYS A 35 -5.639 -1.188 -4.410 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.821 -1.038 -5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.780 1.167 -4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.082 1.446 -4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.825 0.117 -7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.325 0.935 -6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.531 2.976 -6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.682 2.100 -7.665 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.517 2.344 -9.230 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.652 2.774 -7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.816 4.766 -9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.317 4.769 -7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.217 4.353 -8.708 1.00 0.00 H new ATOM 512 N CYS A 36 -1.937 -0.608 -3.140 1.00 0.00 N ATOM 513 CA CYS A 36 -1.468 -0.731 -1.727 1.00 0.00 C ATOM 514 C CYS A 36 -1.726 0.572 -0.962 1.00 0.00 C ATOM 515 O CYS A 36 -1.265 1.630 -1.346 1.00 0.00 O ATOM 516 CB CYS A 36 0.035 -1.002 -1.827 1.00 0.00 C ATOM 517 SG CYS A 36 0.311 -2.586 -2.658 1.00 0.00 S ATOM 0 H CYS A 36 -1.212 -0.389 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.992 -1.522 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.524 -0.200 -2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.479 -1.020 -0.832 1.00 0.00 H new ATOM 522 N ARG A 37 -2.455 0.503 0.121 1.00 0.00 N ATOM 523 CA ARG A 37 -2.739 1.737 0.913 1.00 0.00 C ATOM 524 C ARG A 37 -2.093 1.630 2.297 1.00 0.00 C ATOM 525 O ARG A 37 -2.306 0.674 3.015 1.00 0.00 O ATOM 526 CB ARG A 37 -4.263 1.780 1.041 1.00 0.00 C ATOM 527 CG ARG A 37 -4.717 3.213 1.324 1.00 0.00 C ATOM 528 CD ARG A 37 -4.580 3.510 2.820 1.00 0.00 C ATOM 529 NE ARG A 37 -5.651 2.704 3.471 1.00 0.00 N ATOM 530 CZ ARG A 37 -6.045 2.991 4.684 1.00 0.00 C ATOM 531 NH1 ARG A 37 -5.499 3.985 5.331 1.00 0.00 N ATOM 532 NH2 ARG A 37 -6.983 2.281 5.250 1.00 0.00 N ATOM 0 H ARG A 37 -2.866 -0.354 0.491 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.342 2.635 0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.725 1.417 0.123 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.589 1.120 1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.116 3.916 0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.752 3.346 1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.594 3.229 3.190 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.706 4.573 3.025 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.078 1.926 2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.764 4.538 4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.807 4.208 6.277 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.408 1.503 4.746 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.291 2.504 6.196 1.00 0.00 H new ATOM 546 N CYS A 38 -1.302 2.596 2.679 1.00 0.00 N ATOM 547 CA CYS A 38 -0.651 2.527 4.019 1.00 0.00 C ATOM 548 C CYS A 38 -1.114 3.686 4.903 1.00 0.00 C ATOM 549 O CYS A 38 -1.419 4.762 4.427 1.00 0.00 O ATOM 550 CB CYS A 38 0.848 2.631 3.740 1.00 0.00 C ATOM 551 SG CYS A 38 1.389 1.179 2.804 1.00 0.00 S ATOM 0 H CYS A 38 -1.079 3.424 2.126 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.905 1.609 4.549 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.062 3.540 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.400 2.699 4.678 1.00 0.00 H new ATOM 556 N TYR A 39 -1.164 3.472 6.189 1.00 0.00 N ATOM 557 CA TYR A 39 -1.604 4.558 7.110 1.00 0.00 C ATOM 558 C TYR A 39 -0.546 4.791 8.191 1.00 0.00 C ATOM 559 O TYR A 39 0.168 3.887 8.580 1.00 0.00 O ATOM 560 CB TYR A 39 -2.906 4.051 7.730 1.00 0.00 C ATOM 561 CG TYR A 39 -2.706 2.647 8.245 1.00 0.00 C ATOM 562 CD1 TYR A 39 -1.985 2.431 9.426 1.00 0.00 C ATOM 563 CD2 TYR A 39 -3.245 1.561 7.545 1.00 0.00 C ATOM 564 CE1 TYR A 39 -1.803 1.129 9.905 1.00 0.00 C ATOM 565 CE2 TYR A 39 -3.062 0.258 8.024 1.00 0.00 C ATOM 566 CZ TYR A 39 -2.342 0.042 9.205 1.00 0.00 C ATOM 567 OH TYR A 39 -2.162 -1.241 9.678 1.00 0.00 O ATOM 0 H TYR A 39 -0.919 2.592 6.642 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.745 5.507 6.594 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.213 4.708 8.544 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.705 4.067 6.988 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.570 3.269 9.967 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.802 1.728 6.635 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.246 0.962 10.815 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.476 -0.580 7.483 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.600 -1.877 9.074 1.00 0.00 H new ATOM 577 N THR A 40 -0.437 5.997 8.675 1.00 0.00 N ATOM 578 CA THR A 40 0.580 6.289 9.727 1.00 0.00 C ATOM 579 C THR A 40 -0.111 6.729 11.021 1.00 0.00 C ATOM 580 O THR A 40 -1.327 6.641 11.080 1.00 0.00 O ATOM 581 CB THR A 40 1.427 7.430 9.154 1.00 0.00 C ATOM 582 OG1 THR A 40 0.720 8.655 9.291 1.00 0.00 O ATOM 583 CG2 THR A 40 1.719 7.169 7.672 1.00 0.00 C ATOM 584 OXT THR A 40 0.588 7.146 11.930 1.00 0.00 O ATOM 0 H THR A 40 -1.007 6.793 8.389 1.00 0.00 H new ATOM 0 HA THR A 40 1.185 5.416 9.971 1.00 0.00 H new ATOM 0 HB THR A 40 2.370 7.488 9.698 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.260 9.387 8.927 1.00 0.00 H new ATOM 0 HG21 THR A 40 2.321 7.984 7.271 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.263 6.230 7.568 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.780 7.107 7.122 1.00 0.00 H new TER 592 THR A 40