USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 9 THR OG1 : rot -46:sc= 0.61 USER MOD Set 1.2: A 23 HIS : no HD1:sc= 0.735 K(o=1.3,f=-4.7!) USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0.564 USER MOD Set 2.2: A 19 SER OG : rot -81:sc= 0.641 USER MOD Single : A 1 LYS N :NH3+ 148:sc= 0.0414 (180deg=-0.0563) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.0478 (180deg=-0.32) USER MOD Single : A 2 THR OG1 : rot 5:sc= 0.425 USER MOD Single : A 5 ASN : amide:sc= -0.706 K(o=-0.71,f=-0.0025) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 46:sc= -1.45! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.307 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= 0.84 (180deg=0.754) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-1.9e-05) USER MOD Single : A 32 SER OG : rot 180:sc= -0.224 USER MOD Single : A 44 THR OG1 : rot -58:sc= 1.25 USER MOD Single : A 46 ASN : amide:sc= -0.649 K(o=-0.65,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.387 10.615 12.184 1.00 0.00 N ATOM 2 CA LYS A 1 4.161 9.844 12.096 1.00 0.00 C ATOM 3 C LYS A 1 3.868 9.469 10.685 1.00 0.00 C ATOM 4 O LYS A 1 4.341 10.116 9.746 1.00 0.00 O ATOM 5 CB LYS A 1 2.966 10.584 12.674 1.00 0.00 C ATOM 6 CG LYS A 1 2.715 11.956 12.082 1.00 0.00 C ATOM 7 CD LYS A 1 1.520 12.624 12.729 1.00 0.00 C ATOM 8 CE LYS A 1 1.200 13.946 12.058 1.00 0.00 C ATOM 9 NZ LYS A 1 0.771 13.757 10.653 1.00 0.00 N ATOM 0 H1 LYS A 1 5.315 11.293 12.969 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.189 9.974 12.352 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.537 11.131 11.294 1.00 0.00 H new ATOM 0 HA LYS A 1 4.323 8.945 12.690 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.075 9.974 12.529 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.108 10.689 13.750 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.599 12.579 12.215 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.547 11.866 11.009 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.655 11.964 12.669 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.722 12.790 13.787 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.412 14.455 12.614 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.078 14.591 12.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.293 14.618 10.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.603 13.569 10.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.115 12.952 10.596 1.00 0.00 H new ATOM 25 N THR A 2 2.992 8.506 10.567 1.00 0.00 N ATOM 26 CA THR A 2 2.606 7.838 9.325 1.00 0.00 C ATOM 27 C THR A 2 3.775 7.400 8.462 1.00 0.00 C ATOM 28 O THR A 2 4.481 8.201 7.853 1.00 0.00 O ATOM 29 CB THR A 2 1.572 8.572 8.483 1.00 0.00 C ATOM 30 OG1 THR A 2 1.989 9.925 8.217 1.00 0.00 O ATOM 31 CG2 THR A 2 0.215 8.557 9.149 1.00 0.00 C ATOM 0 H THR A 2 2.492 8.136 11.376 1.00 0.00 H new ATOM 0 HA THR A 2 2.116 6.940 9.701 1.00 0.00 H new ATOM 0 HB THR A 2 1.488 8.046 7.532 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.891 10.065 8.573 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.503 9.089 8.524 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.114 7.526 9.282 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.281 9.045 10.121 1.00 0.00 H new ATOM 39 N CYS A 3 3.917 6.153 8.368 1.00 0.00 N ATOM 40 CA CYS A 3 5.000 5.560 7.660 1.00 0.00 C ATOM 41 C CYS A 3 4.417 4.793 6.512 1.00 0.00 C ATOM 42 O CYS A 3 3.485 4.014 6.696 1.00 0.00 O ATOM 43 CB CYS A 3 5.810 4.656 8.593 1.00 0.00 C ATOM 44 SG CYS A 3 6.630 5.529 10.002 1.00 0.00 S ATOM 0 H CYS A 3 3.275 5.479 8.786 1.00 0.00 H new ATOM 0 HA CYS A 3 5.686 6.318 7.283 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.149 3.888 8.995 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.574 4.145 8.007 1.00 0.00 H new ATOM 49 N GLU A 4 4.906 5.029 5.344 1.00 0.00 N ATOM 50 CA GLU A 4 4.329 4.438 4.181 1.00 0.00 C ATOM 51 C GLU A 4 5.407 3.832 3.335 1.00 0.00 C ATOM 52 O GLU A 4 6.383 4.501 2.987 1.00 0.00 O ATOM 53 CB GLU A 4 3.570 5.507 3.418 1.00 0.00 C ATOM 54 CG GLU A 4 2.666 4.998 2.335 1.00 0.00 C ATOM 55 CD GLU A 4 1.762 6.076 1.834 1.00 0.00 C ATOM 56 OE1 GLU A 4 2.185 6.876 0.966 1.00 0.00 O ATOM 57 OE2 GLU A 4 0.636 6.190 2.339 1.00 0.00 O ATOM 0 H GLU A 4 5.710 5.631 5.166 1.00 0.00 H new ATOM 0 HA GLU A 4 3.636 3.644 4.461 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.974 6.082 4.126 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.290 6.195 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.265 4.610 1.511 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.070 4.168 2.715 1.00 0.00 H new ATOM 64 N ASN A 5 5.238 2.588 3.025 1.00 0.00 N ATOM 65 CA ASN A 5 6.188 1.832 2.241 1.00 0.00 C ATOM 66 C ASN A 5 5.431 0.986 1.286 1.00 0.00 C ATOM 67 O ASN A 5 4.225 0.826 1.421 1.00 0.00 O ATOM 68 CB ASN A 5 7.110 0.951 3.125 1.00 0.00 C ATOM 69 CG ASN A 5 8.172 1.717 3.926 1.00 0.00 C ATOM 70 OD1 ASN A 5 8.500 1.346 5.055 1.00 0.00 O ATOM 71 ND2 ASN A 5 8.761 2.735 3.347 1.00 0.00 N ATOM 0 H ASN A 5 4.421 2.048 3.311 1.00 0.00 H new ATOM 0 HA ASN A 5 6.837 2.528 1.711 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.489 0.387 3.821 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.613 0.225 2.487 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.506 3.236 3.831 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.475 3.026 2.412 1.00 0.00 H new ATOM 78 N LEU A 6 6.120 0.468 0.330 1.00 0.00 N ATOM 79 CA LEU A 6 5.565 -0.342 -0.672 1.00 0.00 C ATOM 80 C LEU A 6 5.018 -1.639 -0.110 1.00 0.00 C ATOM 81 O LEU A 6 5.586 -2.216 0.835 1.00 0.00 O ATOM 82 CB LEU A 6 6.645 -0.628 -1.669 1.00 0.00 C ATOM 83 CG LEU A 6 7.043 0.509 -2.597 1.00 0.00 C ATOM 84 CD1 LEU A 6 8.269 0.123 -3.405 1.00 0.00 C ATOM 85 CD2 LEU A 6 5.896 0.831 -3.527 1.00 0.00 C ATOM 0 H LEU A 6 7.125 0.609 0.230 1.00 0.00 H new ATOM 0 HA LEU A 6 4.727 0.178 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.533 -0.948 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.326 -1.471 -2.282 1.00 0.00 H new ATOM 0 HG LEU A 6 7.281 1.388 -1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.543 0.946 -4.065 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.097 -0.092 -2.730 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.048 -0.762 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.184 1.646 -4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.650 -0.050 -4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.026 1.129 -2.942 1.00 0.00 H new ATOM 97 N ALA A 7 3.904 -2.071 -0.663 1.00 0.00 N ATOM 98 CA ALA A 7 3.319 -3.333 -0.317 1.00 0.00 C ATOM 99 C ALA A 7 4.285 -4.426 -0.722 1.00 0.00 C ATOM 100 O ALA A 7 4.650 -4.539 -1.910 1.00 0.00 O ATOM 101 CB ALA A 7 2.006 -3.495 -1.043 1.00 0.00 C ATOM 0 H ALA A 7 3.383 -1.549 -1.367 1.00 0.00 H new ATOM 0 HA ALA A 7 3.128 -3.388 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.561 -4.455 -0.780 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.329 -2.690 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.178 -3.457 -2.119 1.00 0.00 H new ATOM 107 N ASN A 8 4.692 -5.222 0.232 1.00 0.00 N ATOM 108 CA ASN A 8 5.713 -6.232 -0.004 1.00 0.00 C ATOM 109 C ASN A 8 5.178 -7.400 -0.768 1.00 0.00 C ATOM 110 O ASN A 8 5.924 -8.105 -1.434 1.00 0.00 O ATOM 111 CB ASN A 8 6.366 -6.716 1.294 1.00 0.00 C ATOM 112 CG ASN A 8 7.198 -5.656 1.982 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.706 -4.914 2.821 1.00 0.00 O ATOM 114 ND2 ASN A 8 8.459 -5.576 1.643 1.00 0.00 N ATOM 0 H ASN A 8 4.335 -5.197 1.187 1.00 0.00 H new ATOM 0 HA ASN A 8 6.479 -5.744 -0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.588 -7.057 1.978 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.998 -7.577 1.075 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.062 -4.880 2.082 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.839 -6.209 0.940 1.00 0.00 H new ATOM 121 N THR A 9 3.893 -7.607 -0.703 1.00 0.00 N ATOM 122 CA THR A 9 3.313 -8.726 -1.398 1.00 0.00 C ATOM 123 C THR A 9 2.534 -8.299 -2.650 1.00 0.00 C ATOM 124 O THR A 9 1.775 -9.073 -3.222 1.00 0.00 O ATOM 125 CB THR A 9 2.473 -9.629 -0.454 1.00 0.00 C ATOM 126 OG1 THR A 9 1.572 -8.839 0.333 1.00 0.00 O ATOM 127 CG2 THR A 9 3.372 -10.436 0.472 1.00 0.00 C ATOM 0 H THR A 9 3.234 -7.027 -0.185 1.00 0.00 H new ATOM 0 HA THR A 9 4.144 -9.336 -1.752 1.00 0.00 H new ATOM 0 HB THR A 9 1.901 -10.314 -1.079 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.049 -8.063 0.696 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.758 -11.060 1.122 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.031 -11.069 -0.122 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.971 -9.758 1.080 1.00 0.00 H new ATOM 135 N TYR A 10 2.755 -7.071 -3.087 1.00 0.00 N ATOM 136 CA TYR A 10 2.132 -6.558 -4.297 1.00 0.00 C ATOM 137 C TYR A 10 3.219 -6.074 -5.231 1.00 0.00 C ATOM 138 O TYR A 10 3.972 -5.157 -4.882 1.00 0.00 O ATOM 139 CB TYR A 10 1.188 -5.391 -3.975 1.00 0.00 C ATOM 140 CG TYR A 10 0.390 -4.849 -5.161 1.00 0.00 C ATOM 141 CD1 TYR A 10 0.941 -3.904 -6.026 1.00 0.00 C ATOM 142 CD2 TYR A 10 -0.912 -5.268 -5.403 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.229 -3.399 -7.087 1.00 0.00 C ATOM 144 CE2 TYR A 10 -1.638 -4.759 -6.469 1.00 0.00 C ATOM 145 CZ TYR A 10 -1.059 -3.825 -7.306 1.00 0.00 C ATOM 146 OH TYR A 10 -1.774 -3.307 -8.362 1.00 0.00 O ATOM 0 H TYR A 10 3.367 -6.404 -2.617 1.00 0.00 H new ATOM 0 HA TYR A 10 1.550 -7.354 -4.761 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.488 -5.714 -3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.775 -4.577 -3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.951 -3.561 -5.858 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.365 -6.001 -4.752 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.679 -2.671 -7.746 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.651 -5.091 -6.644 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.215 -3.307 -9.167 1.00 0.00 H new ATOM 156 N ARG A 11 3.286 -6.649 -6.395 1.00 0.00 N ATOM 157 CA ARG A 11 4.287 -6.275 -7.365 1.00 0.00 C ATOM 158 C ARG A 11 3.604 -5.758 -8.627 1.00 0.00 C ATOM 159 O ARG A 11 2.361 -5.826 -8.745 1.00 0.00 O ATOM 160 CB ARG A 11 5.177 -7.481 -7.698 1.00 0.00 C ATOM 161 CG ARG A 11 4.471 -8.585 -8.477 1.00 0.00 C ATOM 162 CD ARG A 11 5.357 -9.800 -8.636 1.00 0.00 C ATOM 163 NE ARG A 11 5.618 -10.455 -7.345 1.00 0.00 N ATOM 164 CZ ARG A 11 6.819 -10.866 -6.908 1.00 0.00 C ATOM 165 NH1 ARG A 11 7.913 -10.608 -7.616 1.00 0.00 N ATOM 166 NH2 ARG A 11 6.920 -11.528 -5.761 1.00 0.00 N ATOM 0 H ARG A 11 2.654 -7.388 -6.704 1.00 0.00 H new ATOM 0 HA ARG A 11 4.915 -5.487 -6.949 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.035 -7.136 -8.275 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.565 -7.899 -6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.553 -8.867 -7.961 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.182 -8.212 -9.460 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.884 -10.509 -9.315 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.302 -9.504 -9.092 1.00 0.00 H new ATOM 0 HE ARG A 11 4.819 -10.610 -6.730 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.842 -10.096 -8.495 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.824 -10.922 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.084 -11.725 -5.211 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.833 -11.839 -5.431 1.00 0.00 H new ATOM 180 N GLY A 12 4.391 -5.250 -9.544 1.00 0.00 N ATOM 181 CA GLY A 12 3.877 -4.779 -10.797 1.00 0.00 C ATOM 182 C GLY A 12 3.233 -3.422 -10.680 1.00 0.00 C ATOM 183 O GLY A 12 3.457 -2.707 -9.688 1.00 0.00 O ATOM 0 H GLY A 12 5.401 -5.154 -9.439 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.687 -4.732 -11.524 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.147 -5.493 -11.179 1.00 0.00 H new ATOM 187 N PRO A 13 2.469 -3.002 -11.688 1.00 0.00 N ATOM 188 CA PRO A 13 1.761 -1.742 -11.654 1.00 0.00 C ATOM 189 C PRO A 13 0.552 -1.805 -10.731 1.00 0.00 C ATOM 190 O PRO A 13 -0.099 -2.862 -10.573 1.00 0.00 O ATOM 191 CB PRO A 13 1.309 -1.522 -13.112 1.00 0.00 C ATOM 192 CG PRO A 13 2.050 -2.546 -13.901 1.00 0.00 C ATOM 193 CD PRO A 13 2.260 -3.692 -12.963 1.00 0.00 C ATOM 0 HA PRO A 13 2.387 -0.935 -11.274 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.231 -1.648 -13.215 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.546 -0.514 -13.451 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.481 -2.855 -14.778 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.001 -2.153 -14.261 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.397 -4.357 -12.931 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.120 -4.299 -13.245 1.00 0.00 H new ATOM 201 N CYS A 14 0.287 -0.712 -10.107 1.00 0.00 N ATOM 202 CA CYS A 14 -0.836 -0.549 -9.254 1.00 0.00 C ATOM 203 C CYS A 14 -2.049 -0.256 -10.084 1.00 0.00 C ATOM 204 O CYS A 14 -1.993 0.545 -11.021 1.00 0.00 O ATOM 205 CB CYS A 14 -0.582 0.575 -8.276 1.00 0.00 C ATOM 206 SG CYS A 14 -1.996 1.047 -7.265 1.00 0.00 S ATOM 0 H CYS A 14 0.868 0.123 -10.179 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.003 -1.466 -8.689 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.235 0.283 -7.616 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.245 1.450 -8.832 1.00 0.00 H new ATOM 211 N PHE A 15 -3.114 -0.930 -9.778 1.00 0.00 N ATOM 212 CA PHE A 15 -4.335 -0.751 -10.492 1.00 0.00 C ATOM 213 C PHE A 15 -5.106 0.422 -9.919 1.00 0.00 C ATOM 214 O PHE A 15 -5.361 1.384 -10.618 1.00 0.00 O ATOM 215 CB PHE A 15 -5.164 -2.031 -10.473 1.00 0.00 C ATOM 216 CG PHE A 15 -4.403 -3.226 -10.972 1.00 0.00 C ATOM 217 CD1 PHE A 15 -3.917 -3.265 -12.266 1.00 0.00 C ATOM 218 CD2 PHE A 15 -4.170 -4.306 -10.144 1.00 0.00 C ATOM 219 CE1 PHE A 15 -3.209 -4.356 -12.721 1.00 0.00 C ATOM 220 CE2 PHE A 15 -3.464 -5.402 -10.592 1.00 0.00 C ATOM 221 CZ PHE A 15 -2.983 -5.427 -11.882 1.00 0.00 C ATOM 0 H PHE A 15 -3.159 -1.618 -9.027 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.106 -0.527 -11.534 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.505 -2.222 -9.456 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.054 -1.891 -11.086 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.094 -2.430 -12.928 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.546 -4.292 -9.132 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.832 -4.372 -13.733 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.289 -6.239 -9.933 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.430 -6.284 -12.236 1.00 0.00 H new ATOM 231 N THR A 16 -5.455 0.354 -8.647 1.00 0.00 N ATOM 232 CA THR A 16 -6.187 1.433 -7.995 1.00 0.00 C ATOM 233 C THR A 16 -5.836 1.515 -6.510 1.00 0.00 C ATOM 234 O THR A 16 -5.273 0.567 -5.938 1.00 0.00 O ATOM 235 CB THR A 16 -7.734 1.248 -8.138 1.00 0.00 C ATOM 236 OG1 THR A 16 -8.102 -0.131 -7.956 1.00 0.00 O ATOM 237 CG2 THR A 16 -8.269 1.766 -9.465 1.00 0.00 C ATOM 0 H THR A 16 -5.244 -0.438 -8.040 1.00 0.00 H new ATOM 0 HA THR A 16 -5.892 2.357 -8.492 1.00 0.00 H new ATOM 0 HB THR A 16 -8.192 1.848 -7.352 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.073 -0.225 -8.048 1.00 0.00 H new ATOM 0 HG21 THR A 16 -9.347 1.611 -9.508 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.051 2.830 -9.555 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.792 1.228 -10.284 1.00 0.00 H new ATOM 245 N THR A 17 -6.158 2.642 -5.888 1.00 0.00 N ATOM 246 CA THR A 17 -6.025 2.800 -4.460 1.00 0.00 C ATOM 247 C THR A 17 -6.971 1.810 -3.771 1.00 0.00 C ATOM 248 O THR A 17 -6.635 1.236 -2.750 1.00 0.00 O ATOM 249 CB THR A 17 -6.334 4.271 -4.037 1.00 0.00 C ATOM 250 OG1 THR A 17 -5.307 5.142 -4.543 1.00 0.00 O ATOM 251 CG2 THR A 17 -6.455 4.435 -2.524 1.00 0.00 C ATOM 0 H THR A 17 -6.518 3.468 -6.366 1.00 0.00 H new ATOM 0 HA THR A 17 -5.000 2.589 -4.156 1.00 0.00 H new ATOM 0 HB THR A 17 -7.301 4.537 -4.465 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.502 6.065 -4.279 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.670 5.477 -2.287 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.263 3.804 -2.153 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.518 4.141 -2.050 1.00 0.00 H new ATOM 259 N GLY A 18 -8.118 1.566 -4.410 1.00 0.00 N ATOM 260 CA GLY A 18 -9.100 0.626 -3.900 1.00 0.00 C ATOM 261 C GLY A 18 -8.540 -0.783 -3.718 1.00 0.00 C ATOM 262 O GLY A 18 -8.761 -1.407 -2.677 1.00 0.00 O ATOM 0 H GLY A 18 -8.384 2.014 -5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.478 0.987 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.948 0.588 -4.584 1.00 0.00 H new ATOM 266 N SER A 19 -7.770 -1.261 -4.687 1.00 0.00 N ATOM 267 CA SER A 19 -7.224 -2.599 -4.612 1.00 0.00 C ATOM 268 C SER A 19 -5.988 -2.627 -3.739 1.00 0.00 C ATOM 269 O SER A 19 -5.730 -3.604 -3.030 1.00 0.00 O ATOM 270 CB SER A 19 -6.958 -3.153 -6.014 1.00 0.00 C ATOM 271 OG SER A 19 -6.323 -2.188 -6.848 1.00 0.00 O ATOM 0 H SER A 19 -7.514 -0.742 -5.527 1.00 0.00 H new ATOM 0 HA SER A 19 -7.960 -3.252 -4.143 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.330 -4.041 -5.942 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.899 -3.464 -6.468 1.00 0.00 H new ATOM 0 HG SER A 19 -6.996 -1.575 -7.210 1.00 0.00 H new ATOM 277 N CYS A 20 -5.247 -1.538 -3.763 1.00 0.00 N ATOM 278 CA CYS A 20 -4.080 -1.393 -2.924 1.00 0.00 C ATOM 279 C CYS A 20 -4.504 -1.407 -1.445 1.00 0.00 C ATOM 280 O CYS A 20 -3.948 -2.141 -0.631 1.00 0.00 O ATOM 281 CB CYS A 20 -3.338 -0.091 -3.261 1.00 0.00 C ATOM 282 SG CYS A 20 -1.850 0.199 -2.269 1.00 0.00 S ATOM 0 H CYS A 20 -5.437 -0.734 -4.362 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.402 -2.227 -3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.060 -0.108 -4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.020 0.748 -3.124 1.00 0.00 H new ATOM 287 N ASP A 21 -5.540 -0.640 -1.132 1.00 0.00 N ATOM 288 CA ASP A 21 -6.093 -0.534 0.224 1.00 0.00 C ATOM 289 C ASP A 21 -6.620 -1.884 0.681 1.00 0.00 C ATOM 290 O ASP A 21 -6.353 -2.315 1.803 1.00 0.00 O ATOM 291 CB ASP A 21 -7.203 0.523 0.232 1.00 0.00 C ATOM 292 CG ASP A 21 -7.805 0.795 1.574 1.00 0.00 C ATOM 293 OD1 ASP A 21 -7.257 1.651 2.303 1.00 0.00 O ATOM 294 OD2 ASP A 21 -8.876 0.230 1.898 1.00 0.00 O ATOM 0 H ASP A 21 -6.030 -0.064 -1.817 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.311 -0.229 0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.800 1.455 -0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.994 0.203 -0.447 1.00 0.00 H new ATOM 299 N ASP A 22 -7.330 -2.557 -0.221 1.00 0.00 N ATOM 300 CA ASP A 22 -7.844 -3.925 -0.004 1.00 0.00 C ATOM 301 C ASP A 22 -6.699 -4.853 0.388 1.00 0.00 C ATOM 302 O ASP A 22 -6.737 -5.526 1.426 1.00 0.00 O ATOM 303 CB ASP A 22 -8.496 -4.426 -1.308 1.00 0.00 C ATOM 304 CG ASP A 22 -8.888 -5.891 -1.295 1.00 0.00 C ATOM 305 OD1 ASP A 22 -10.040 -6.215 -0.926 1.00 0.00 O ATOM 306 OD2 ASP A 22 -8.068 -6.740 -1.706 1.00 0.00 O ATOM 0 H ASP A 22 -7.572 -2.173 -1.134 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.581 -3.917 0.799 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.385 -3.827 -1.508 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -7.805 -4.256 -2.133 1.00 0.00 H new ATOM 311 N HIS A 23 -5.668 -4.827 -0.421 1.00 0.00 N ATOM 312 CA HIS A 23 -4.480 -5.626 -0.228 1.00 0.00 C ATOM 313 C HIS A 23 -3.777 -5.299 1.098 1.00 0.00 C ATOM 314 O HIS A 23 -3.459 -6.203 1.885 1.00 0.00 O ATOM 315 CB HIS A 23 -3.528 -5.420 -1.424 1.00 0.00 C ATOM 316 CG HIS A 23 -2.187 -6.065 -1.280 1.00 0.00 C ATOM 317 ND1 HIS A 23 -1.937 -7.368 -1.600 1.00 0.00 N ATOM 318 CD2 HIS A 23 -1.021 -5.561 -0.825 1.00 0.00 C ATOM 319 CE1 HIS A 23 -0.689 -7.646 -1.349 1.00 0.00 C ATOM 320 NE2 HIS A 23 -0.106 -6.562 -0.878 1.00 0.00 N ATOM 0 H HIS A 23 -5.630 -4.236 -1.252 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.774 -6.674 -0.175 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.007 -5.809 -2.322 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.386 -4.350 -1.576 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.848 -4.551 -0.483 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.213 -8.603 -1.501 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.872 -6.488 -0.599 1.00 0.00 H new ATOM 329 N CYS A 24 -3.528 -4.038 1.331 1.00 0.00 N ATOM 330 CA CYS A 24 -2.812 -3.604 2.513 1.00 0.00 C ATOM 331 C CYS A 24 -3.570 -3.888 3.801 1.00 0.00 C ATOM 332 O CYS A 24 -2.959 -4.201 4.800 1.00 0.00 O ATOM 333 CB CYS A 24 -2.436 -2.129 2.417 1.00 0.00 C ATOM 334 SG CYS A 24 -1.290 -1.755 1.058 1.00 0.00 S ATOM 0 H CYS A 24 -3.813 -3.280 0.711 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.896 -4.194 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.344 -1.539 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.984 -1.816 3.358 1.00 0.00 H new ATOM 339 N LYS A 25 -4.887 -3.806 3.783 1.00 0.00 N ATOM 340 CA LYS A 25 -5.663 -4.067 4.946 1.00 0.00 C ATOM 341 C LYS A 25 -5.864 -5.553 5.189 1.00 0.00 C ATOM 342 O LYS A 25 -5.640 -6.036 6.299 1.00 0.00 O ATOM 343 CB LYS A 25 -6.987 -3.384 4.819 1.00 0.00 C ATOM 344 CG LYS A 25 -6.937 -1.890 5.003 1.00 0.00 C ATOM 345 CD LYS A 25 -8.294 -1.282 4.764 1.00 0.00 C ATOM 346 CE LYS A 25 -8.256 0.210 4.943 1.00 0.00 C ATOM 347 NZ LYS A 25 -9.531 0.835 4.564 1.00 0.00 N ATOM 0 H LYS A 25 -5.432 -3.557 2.958 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.117 -3.676 5.805 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.402 -3.603 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.672 -3.806 5.555 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.599 -1.653 6.012 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.212 -1.457 4.314 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.631 -1.522 3.756 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.017 -1.716 5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.030 0.446 5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.451 0.629 4.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.543 1.824 4.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.637 0.807 3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.317 0.317 5.007 1.00 0.00 H new ATOM 361 N ASN A 26 -6.268 -6.280 4.170 1.00 0.00 N ATOM 362 CA ASN A 26 -6.571 -7.691 4.330 1.00 0.00 C ATOM 363 C ASN A 26 -5.317 -8.560 4.423 1.00 0.00 C ATOM 364 O ASN A 26 -5.195 -9.386 5.322 1.00 0.00 O ATOM 365 CB ASN A 26 -7.518 -8.164 3.214 1.00 0.00 C ATOM 366 CG ASN A 26 -7.745 -9.663 3.210 1.00 0.00 C ATOM 367 OD1 ASN A 26 -8.607 -10.182 3.921 1.00 0.00 O ATOM 368 ND2 ASN A 26 -7.027 -10.356 2.371 1.00 0.00 N ATOM 0 H ASN A 26 -6.395 -5.922 3.224 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.081 -7.809 5.286 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.478 -7.659 3.324 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.109 -7.864 2.249 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.170 -11.362 2.287 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.322 -9.892 1.798 1.00 0.00 H new ATOM 375 N LYS A 27 -4.372 -8.341 3.531 1.00 0.00 N ATOM 376 CA LYS A 27 -3.177 -9.170 3.490 1.00 0.00 C ATOM 377 C LYS A 27 -2.057 -8.619 4.368 1.00 0.00 C ATOM 378 O LYS A 27 -1.491 -9.343 5.178 1.00 0.00 O ATOM 379 CB LYS A 27 -2.701 -9.382 2.028 1.00 0.00 C ATOM 380 CG LYS A 27 -1.336 -10.088 1.860 1.00 0.00 C ATOM 381 CD LYS A 27 -1.281 -11.493 2.478 1.00 0.00 C ATOM 382 CE LYS A 27 -2.230 -12.477 1.806 1.00 0.00 C ATOM 383 NZ LYS A 27 -2.119 -13.828 2.401 1.00 0.00 N ATOM 0 H LYS A 27 -4.404 -7.602 2.828 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.445 -10.142 3.904 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.457 -9.964 1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.648 -8.410 1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.104 -10.160 0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.561 -9.471 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.262 -11.875 2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.526 -11.427 3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.255 -12.119 1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.008 -12.528 0.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.778 -14.474 1.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.146 -14.178 2.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.355 -13.782 3.413 1.00 0.00 H new ATOM 397 N GLU A 28 -1.753 -7.344 4.245 1.00 0.00 N ATOM 398 CA GLU A 28 -0.599 -6.818 4.969 1.00 0.00 C ATOM 399 C GLU A 28 -0.975 -6.250 6.332 1.00 0.00 C ATOM 400 O GLU A 28 -0.110 -5.895 7.137 1.00 0.00 O ATOM 401 CB GLU A 28 0.243 -5.873 4.088 1.00 0.00 C ATOM 402 CG GLU A 28 0.680 -6.589 2.807 1.00 0.00 C ATOM 403 CD GLU A 28 1.822 -5.962 2.019 1.00 0.00 C ATOM 404 OE1 GLU A 28 2.672 -5.261 2.596 1.00 0.00 O ATOM 405 OE2 GLU A 28 1.928 -6.267 0.797 1.00 0.00 O ATOM 0 H GLU A 28 -2.262 -6.669 3.675 1.00 0.00 H new ATOM 0 HA GLU A 28 0.059 -7.656 5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.338 -4.986 3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.119 -5.534 4.640 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.969 -7.607 3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.185 -6.663 2.148 1.00 0.00 H new ATOM 412 N HIS A 29 -2.288 -6.206 6.581 1.00 0.00 N ATOM 413 CA HIS A 29 -2.886 -5.803 7.865 1.00 0.00 C ATOM 414 C HIS A 29 -2.443 -4.410 8.323 1.00 0.00 C ATOM 415 O HIS A 29 -2.346 -4.136 9.520 1.00 0.00 O ATOM 416 CB HIS A 29 -2.609 -6.860 8.955 1.00 0.00 C ATOM 417 CG HIS A 29 -3.261 -8.187 8.690 1.00 0.00 C ATOM 418 ND1 HIS A 29 -2.585 -9.283 8.216 1.00 0.00 N ATOM 419 CD2 HIS A 29 -4.536 -8.586 8.849 1.00 0.00 C ATOM 420 CE1 HIS A 29 -3.417 -10.295 8.093 1.00 0.00 C ATOM 421 NE2 HIS A 29 -4.604 -9.900 8.471 1.00 0.00 N ATOM 0 H HIS A 29 -2.985 -6.455 5.879 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.962 -5.743 7.701 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -1.532 -7.005 9.042 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.958 -6.479 9.915 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.355 -7.981 9.209 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.162 -11.283 7.740 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.445 -10.477 8.483 1.00 0.00 H new ATOM 430 N LEU A 30 -2.222 -3.528 7.384 1.00 0.00 N ATOM 431 CA LEU A 30 -1.797 -2.189 7.702 1.00 0.00 C ATOM 432 C LEU A 30 -2.973 -1.212 7.630 1.00 0.00 C ATOM 433 O LEU A 30 -4.118 -1.632 7.429 1.00 0.00 O ATOM 434 CB LEU A 30 -0.613 -1.765 6.824 1.00 0.00 C ATOM 435 CG LEU A 30 0.655 -2.638 6.968 1.00 0.00 C ATOM 436 CD1 LEU A 30 1.783 -2.126 6.099 1.00 0.00 C ATOM 437 CD2 LEU A 30 1.103 -2.726 8.423 1.00 0.00 C ATOM 0 H LEU A 30 -2.330 -3.714 6.387 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.440 -2.171 8.732 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.930 -1.781 5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.354 -0.733 7.063 1.00 0.00 H new ATOM 0 HG LEU A 30 0.395 -3.640 6.628 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.658 -2.764 6.226 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.472 -2.139 5.054 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.032 -1.106 6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.997 -3.346 8.492 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.326 -1.726 8.796 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.307 -3.168 9.023 1.00 0.00 H new ATOM 449 N ARG A 31 -2.682 0.076 7.780 1.00 0.00 N ATOM 450 CA ARG A 31 -3.694 1.132 7.897 1.00 0.00 C ATOM 451 C ARG A 31 -4.570 1.201 6.673 1.00 0.00 C ATOM 452 O ARG A 31 -5.784 1.059 6.745 1.00 0.00 O ATOM 453 CB ARG A 31 -3.017 2.501 8.069 1.00 0.00 C ATOM 454 CG ARG A 31 -3.943 3.660 8.450 1.00 0.00 C ATOM 455 CD ARG A 31 -4.437 3.594 9.901 1.00 0.00 C ATOM 456 NE ARG A 31 -5.239 2.407 10.199 1.00 0.00 N ATOM 457 CZ ARG A 31 -6.565 2.389 10.394 1.00 0.00 C ATOM 458 NH1 ARG A 31 -7.283 3.502 10.296 1.00 0.00 N ATOM 459 NH2 ARG A 31 -7.165 1.247 10.678 1.00 0.00 N ATOM 0 H ARG A 31 -1.725 0.425 7.825 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.306 0.890 8.766 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.246 2.410 8.834 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.513 2.755 7.137 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.416 4.602 8.296 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.803 3.663 7.781 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.576 3.616 10.569 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.029 4.484 10.114 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.746 1.516 10.264 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.826 4.385 10.070 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.291 3.473 10.447 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.620 0.388 10.747 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.174 1.224 10.828 1.00 0.00 H new ATOM 473 N SER A 32 -3.952 1.454 5.565 1.00 0.00 N ATOM 474 CA SER A 32 -4.621 1.643 4.315 1.00 0.00 C ATOM 475 C SER A 32 -3.596 1.391 3.249 1.00 0.00 C ATOM 476 O SER A 32 -2.444 1.069 3.573 1.00 0.00 O ATOM 477 CB SER A 32 -5.101 3.103 4.202 1.00 0.00 C ATOM 478 OG SER A 32 -5.802 3.538 5.377 1.00 0.00 O ATOM 0 H SER A 32 -2.937 1.538 5.501 1.00 0.00 H new ATOM 0 HA SER A 32 -5.481 0.980 4.223 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.243 3.753 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.753 3.203 3.335 1.00 0.00 H new ATOM 0 HG SER A 32 -6.087 4.469 5.262 1.00 0.00 H new ATOM 484 N GLY A 33 -3.985 1.529 2.031 1.00 0.00 N ATOM 485 CA GLY A 33 -3.073 1.394 0.944 1.00 0.00 C ATOM 486 C GLY A 33 -3.420 2.388 -0.108 1.00 0.00 C ATOM 487 O GLY A 33 -4.610 2.643 -0.345 1.00 0.00 O ATOM 0 H GLY A 33 -4.945 1.739 1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.051 1.552 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.120 0.384 0.537 1.00 0.00 H new ATOM 491 N ARG A 34 -2.436 2.981 -0.706 1.00 0.00 N ATOM 492 CA ARG A 34 -2.660 3.983 -1.715 1.00 0.00 C ATOM 493 C ARG A 34 -1.851 3.785 -2.925 1.00 0.00 C ATOM 494 O ARG A 34 -0.737 3.260 -2.898 1.00 0.00 O ATOM 495 CB ARG A 34 -2.524 5.406 -1.188 1.00 0.00 C ATOM 496 CG ARG A 34 -3.722 5.876 -0.411 1.00 0.00 C ATOM 497 CD ARG A 34 -3.497 7.250 0.205 1.00 0.00 C ATOM 498 NE ARG A 34 -2.382 7.246 1.164 1.00 0.00 N ATOM 499 CZ ARG A 34 -2.340 7.926 2.310 1.00 0.00 C ATOM 500 NH1 ARG A 34 -3.366 8.679 2.683 1.00 0.00 N ATOM 501 NH2 ARG A 34 -1.268 7.849 3.079 1.00 0.00 N ATOM 0 H ARG A 34 -1.453 2.789 -0.513 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.701 3.848 -2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.642 5.466 -0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.358 6.081 -2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.590 5.911 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.948 5.158 0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.294 7.973 -0.585 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.407 7.576 0.708 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.570 6.673 0.932 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.195 8.741 2.092 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.326 9.196 3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.477 7.271 2.795 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.232 8.368 3.957 1.00 0.00 H new ATOM 515 N CYS A 35 -2.433 4.195 -3.993 1.00 0.00 N ATOM 516 CA CYS A 35 -1.831 4.089 -5.266 1.00 0.00 C ATOM 517 C CYS A 35 -1.239 5.445 -5.613 1.00 0.00 C ATOM 518 O CYS A 35 -1.963 6.459 -5.683 1.00 0.00 O ATOM 519 CB CYS A 35 -2.897 3.683 -6.256 1.00 0.00 C ATOM 520 SG CYS A 35 -2.282 2.980 -7.792 1.00 0.00 S ATOM 0 H CYS A 35 -3.359 4.622 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.037 3.342 -5.285 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.556 2.957 -5.780 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.504 4.557 -6.492 1.00 0.00 H new ATOM 525 N ARG A 36 0.057 5.491 -5.771 1.00 0.00 N ATOM 526 CA ARG A 36 0.739 6.744 -6.017 1.00 0.00 C ATOM 527 C ARG A 36 1.099 6.911 -7.499 1.00 0.00 C ATOM 528 O ARG A 36 0.700 6.100 -8.340 1.00 0.00 O ATOM 529 CB ARG A 36 1.970 6.852 -5.132 1.00 0.00 C ATOM 530 CG ARG A 36 1.670 6.735 -3.648 1.00 0.00 C ATOM 531 CD ARG A 36 2.911 6.977 -2.811 1.00 0.00 C ATOM 532 NE ARG A 36 3.453 8.327 -2.988 1.00 0.00 N ATOM 533 CZ ARG A 36 4.695 8.618 -3.384 1.00 0.00 C ATOM 534 NH1 ARG A 36 5.416 7.718 -4.037 1.00 0.00 N ATOM 535 NH2 ARG A 36 5.163 9.851 -3.235 1.00 0.00 N ATOM 0 H ARG A 36 0.668 4.675 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 36 0.059 7.557 -5.763 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.677 6.072 -5.413 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.459 7.808 -5.320 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.898 7.454 -3.374 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.272 5.743 -3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.672 6.820 -1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.673 6.245 -3.077 1.00 0.00 H new ATOM 0 HE ARG A 36 2.829 9.110 -2.792 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.023 6.799 -4.239 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.364 7.945 -4.338 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.575 10.573 -2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.111 10.077 -3.536 1.00 0.00 H new ATOM 549 N ASP A 37 1.869 7.946 -7.814 1.00 0.00 N ATOM 550 CA ASP A 37 2.214 8.277 -9.227 1.00 0.00 C ATOM 551 C ASP A 37 3.257 7.336 -9.779 1.00 0.00 C ATOM 552 O ASP A 37 3.477 7.259 -10.998 1.00 0.00 O ATOM 553 CB ASP A 37 2.707 9.720 -9.392 1.00 0.00 C ATOM 554 CG ASP A 37 1.697 10.757 -8.985 1.00 0.00 C ATOM 555 OD1 ASP A 37 0.758 11.027 -9.744 1.00 0.00 O ATOM 556 OD2 ASP A 37 1.832 11.328 -7.880 1.00 0.00 O ATOM 0 H ASP A 37 2.274 8.580 -7.125 1.00 0.00 H new ATOM 0 HA ASP A 37 1.287 8.164 -9.789 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.612 9.855 -8.799 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.982 9.883 -10.434 1.00 0.00 H new ATOM 561 N ASP A 38 3.904 6.618 -8.885 1.00 0.00 N ATOM 562 CA ASP A 38 4.886 5.603 -9.247 1.00 0.00 C ATOM 563 C ASP A 38 4.179 4.309 -9.602 1.00 0.00 C ATOM 564 O ASP A 38 4.802 3.337 -10.026 1.00 0.00 O ATOM 565 CB ASP A 38 5.889 5.369 -8.103 1.00 0.00 C ATOM 566 CG ASP A 38 5.232 4.946 -6.804 1.00 0.00 C ATOM 567 OD1 ASP A 38 4.727 5.810 -6.081 1.00 0.00 O ATOM 568 OD2 ASP A 38 5.238 3.751 -6.475 1.00 0.00 O ATOM 0 H ASP A 38 3.767 6.719 -7.879 1.00 0.00 H new ATOM 0 HA ASP A 38 5.445 5.957 -10.114 1.00 0.00 H new ATOM 0 HB2 ASP A 38 6.603 4.603 -8.407 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.456 6.284 -7.934 1.00 0.00 H new ATOM 573 N PHE A 39 2.859 4.334 -9.435 1.00 0.00 N ATOM 574 CA PHE A 39 1.961 3.229 -9.723 1.00 0.00 C ATOM 575 C PHE A 39 2.361 1.934 -9.093 1.00 0.00 C ATOM 576 O PHE A 39 2.484 0.904 -9.767 1.00 0.00 O ATOM 577 CB PHE A 39 1.624 3.060 -11.212 1.00 0.00 C ATOM 578 CG PHE A 39 0.705 4.120 -11.741 1.00 0.00 C ATOM 579 CD1 PHE A 39 -0.669 3.976 -11.625 1.00 0.00 C ATOM 580 CD2 PHE A 39 1.203 5.252 -12.343 1.00 0.00 C ATOM 581 CE1 PHE A 39 -1.524 4.947 -12.104 1.00 0.00 C ATOM 582 CE2 PHE A 39 0.357 6.227 -12.824 1.00 0.00 C ATOM 583 CZ PHE A 39 -1.010 6.076 -12.705 1.00 0.00 C ATOM 0 H PHE A 39 2.372 5.157 -9.082 1.00 0.00 H new ATOM 0 HA PHE A 39 1.033 3.529 -9.236 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.549 3.071 -11.789 1.00 0.00 H new ATOM 0 HB3 PHE A 39 1.165 2.083 -11.364 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.075 3.093 -11.154 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.271 5.378 -12.440 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.593 4.823 -12.008 1.00 0.00 H new ATOM 0 HE2 PHE A 39 0.763 7.110 -13.294 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.674 6.840 -13.081 1.00 0.00 H new ATOM 593 N ARG A 40 2.586 1.988 -7.820 1.00 0.00 N ATOM 594 CA ARG A 40 2.791 0.828 -7.016 1.00 0.00 C ATOM 595 C ARG A 40 1.952 0.984 -5.780 1.00 0.00 C ATOM 596 O ARG A 40 1.512 2.097 -5.471 1.00 0.00 O ATOM 597 CB ARG A 40 4.258 0.602 -6.653 1.00 0.00 C ATOM 598 CG ARG A 40 5.153 0.288 -7.834 1.00 0.00 C ATOM 599 CD ARG A 40 6.528 -0.157 -7.383 1.00 0.00 C ATOM 600 NE ARG A 40 6.472 -1.401 -6.584 1.00 0.00 N ATOM 601 CZ ARG A 40 7.521 -2.197 -6.332 1.00 0.00 C ATOM 602 NH1 ARG A 40 8.733 -1.873 -6.784 1.00 0.00 N ATOM 603 NH2 ARG A 40 7.359 -3.310 -5.619 1.00 0.00 N ATOM 0 H ARG A 40 2.633 2.863 -7.298 1.00 0.00 H new ATOM 0 HA ARG A 40 2.496 -0.053 -7.585 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.637 1.493 -6.152 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.321 -0.218 -5.937 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.697 -0.494 -8.440 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.244 1.170 -8.468 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.163 -0.314 -8.255 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.989 0.634 -6.791 1.00 0.00 H new ATOM 0 HE ARG A 40 5.569 -1.673 -6.196 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.864 -1.017 -7.323 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.529 -2.481 -6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.436 -3.558 -5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.158 -3.914 -5.428 1.00 0.00 H new ATOM 617 N CYS A 41 1.683 -0.100 -5.116 1.00 0.00 N ATOM 618 CA CYS A 41 0.878 -0.077 -3.936 1.00 0.00 C ATOM 619 C CYS A 41 1.729 0.252 -2.742 1.00 0.00 C ATOM 620 O CYS A 41 2.744 -0.416 -2.483 1.00 0.00 O ATOM 621 CB CYS A 41 0.198 -1.424 -3.753 1.00 0.00 C ATOM 622 SG CYS A 41 -0.879 -1.573 -2.312 1.00 0.00 S ATOM 0 H CYS A 41 2.017 -1.027 -5.380 1.00 0.00 H new ATOM 0 HA CYS A 41 0.111 0.691 -4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.390 -1.637 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.968 -2.192 -3.688 1.00 0.00 H new ATOM 627 N TRP A 42 1.356 1.290 -2.068 1.00 0.00 N ATOM 628 CA TRP A 42 2.001 1.723 -0.872 1.00 0.00 C ATOM 629 C TRP A 42 1.059 1.496 0.281 1.00 0.00 C ATOM 630 O TRP A 42 -0.072 1.973 0.256 1.00 0.00 O ATOM 631 CB TRP A 42 2.322 3.211 -0.950 1.00 0.00 C ATOM 632 CG TRP A 42 3.416 3.578 -1.894 1.00 0.00 C ATOM 633 CD1 TRP A 42 3.366 3.600 -3.256 1.00 0.00 C ATOM 634 CD2 TRP A 42 4.719 4.024 -1.531 1.00 0.00 C ATOM 635 NE1 TRP A 42 4.570 4.015 -3.760 1.00 0.00 N ATOM 636 CE2 TRP A 42 5.421 4.279 -2.718 1.00 0.00 C ATOM 637 CE3 TRP A 42 5.364 4.219 -0.312 1.00 0.00 C ATOM 638 CZ2 TRP A 42 6.733 4.729 -2.718 1.00 0.00 C ATOM 639 CZ3 TRP A 42 6.657 4.663 -0.308 1.00 0.00 C ATOM 640 CH2 TRP A 42 7.337 4.914 -1.501 1.00 0.00 C ATOM 0 H TRP A 42 0.570 1.878 -2.343 1.00 0.00 H new ATOM 0 HA TRP A 42 2.928 1.165 -0.739 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.418 3.746 -1.241 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.592 3.560 0.047 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.505 3.330 -3.850 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.797 4.112 -4.750 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.850 4.022 0.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.258 4.926 -3.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.161 4.822 0.634 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.359 5.261 -1.465 1.00 0.00 H new ATOM 651 N CYS A 43 1.501 0.786 1.259 1.00 0.00 N ATOM 652 CA CYS A 43 0.703 0.536 2.415 1.00 0.00 C ATOM 653 C CYS A 43 1.051 1.563 3.474 1.00 0.00 C ATOM 654 O CYS A 43 2.238 1.775 3.797 1.00 0.00 O ATOM 655 CB CYS A 43 0.941 -0.873 2.952 1.00 0.00 C ATOM 656 SG CYS A 43 0.541 -2.232 1.797 1.00 0.00 S ATOM 0 H CYS A 43 2.427 0.360 1.283 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.351 0.614 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.988 -0.961 3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.349 -1.003 3.858 1.00 0.00 H new ATOM 661 N THR A 44 0.055 2.192 4.007 1.00 0.00 N ATOM 662 CA THR A 44 0.223 3.191 4.978 1.00 0.00 C ATOM 663 C THR A 44 0.191 2.495 6.322 1.00 0.00 C ATOM 664 O THR A 44 -0.635 1.612 6.526 1.00 0.00 O ATOM 665 CB THR A 44 -0.971 4.174 4.894 1.00 0.00 C ATOM 666 OG1 THR A 44 -1.170 4.603 3.534 1.00 0.00 O ATOM 667 CG2 THR A 44 -0.768 5.386 5.803 1.00 0.00 C ATOM 0 H THR A 44 -0.919 2.011 3.764 1.00 0.00 H new ATOM 0 HA THR A 44 1.154 3.739 4.833 1.00 0.00 H new ATOM 0 HB THR A 44 -1.860 3.644 5.237 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.350 5.022 3.200 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.626 6.053 5.717 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.669 5.053 6.836 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.136 5.917 5.505 1.00 0.00 H new ATOM 675 N ARG A 45 1.098 2.805 7.189 1.00 0.00 N ATOM 676 CA ARG A 45 1.029 2.282 8.515 1.00 0.00 C ATOM 677 C ARG A 45 1.253 3.378 9.519 1.00 0.00 C ATOM 678 O ARG A 45 2.004 4.327 9.272 1.00 0.00 O ATOM 679 CB ARG A 45 1.954 1.064 8.746 1.00 0.00 C ATOM 680 CG ARG A 45 3.447 1.288 8.547 1.00 0.00 C ATOM 681 CD ARG A 45 4.204 -0.019 8.764 1.00 0.00 C ATOM 682 NE ARG A 45 5.648 0.112 8.552 1.00 0.00 N ATOM 683 CZ ARG A 45 6.474 -0.904 8.259 1.00 0.00 C ATOM 684 NH1 ARG A 45 6.012 -2.145 8.189 1.00 0.00 N ATOM 685 NH2 ARG A 45 7.763 -0.674 8.064 1.00 0.00 N ATOM 0 H ARG A 45 1.894 3.416 7.005 1.00 0.00 H new ATOM 0 HA ARG A 45 0.021 1.892 8.657 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.797 0.706 9.764 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.638 0.265 8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.636 1.665 7.542 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.806 2.046 9.244 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.022 -0.373 9.779 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.810 -0.777 8.087 1.00 0.00 H new ATOM 0 HE ARG A 45 6.055 1.044 8.633 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.024 -2.332 8.358 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.645 -2.913 7.966 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.128 0.276 8.137 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.391 -1.446 7.841 1.00 0.00 H new ATOM 699 N ASN A 46 0.547 3.302 10.599 1.00 0.00 N ATOM 700 CA ASN A 46 0.656 4.239 11.648 1.00 0.00 C ATOM 701 C ASN A 46 1.869 3.933 12.492 1.00 0.00 C ATOM 702 O ASN A 46 2.083 2.793 12.916 1.00 0.00 O ATOM 703 CB ASN A 46 -0.612 4.215 12.486 1.00 0.00 C ATOM 704 CG ASN A 46 -1.747 5.122 11.977 1.00 0.00 C ATOM 705 OD1 ASN A 46 -2.598 5.554 12.753 1.00 0.00 O ATOM 706 ND2 ASN A 46 -1.762 5.434 10.692 1.00 0.00 N ATOM 0 H ASN A 46 -0.136 2.565 10.772 1.00 0.00 H new ATOM 0 HA ASN A 46 0.778 5.239 11.232 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.980 3.190 12.532 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.361 4.510 13.505 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.491 6.046 10.324 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.045 5.063 10.069 1.00 0.00 H new ATOM 713 N CYS A 47 2.653 4.922 12.697 1.00 0.00 N ATOM 714 CA CYS A 47 3.845 4.840 13.476 1.00 0.00 C ATOM 715 C CYS A 47 3.836 6.006 14.443 1.00 0.00 C ATOM 716 O CYS A 47 3.561 5.782 15.627 1.00 0.00 O ATOM 717 CB CYS A 47 5.100 4.807 12.571 1.00 0.00 C ATOM 718 SG CYS A 47 5.134 6.091 11.268 1.00 0.00 S ATOM 719 OXT CYS A 47 3.909 7.173 13.992 1.00 0.00 O ATOM 0 H CYS A 47 2.482 5.852 12.315 1.00 0.00 H new ATOM 0 HA CYS A 47 3.880 3.910 14.044 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.986 4.919 13.196 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.165 3.827 12.099 1.00 0.00 H new TER 724 CYS A 47