USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 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= -0.0641 X(o=-0.035,f=-0.018) USER MOD Set 1.2: A 39 TYR OH : rot -87:sc= 0.0294 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= -0.421! USER MOD Set 2.2: A 4 THR OG1 : rot 113:sc= 0.162 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 61:sc= 0.375 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= -1.27 K(o=-1.3,f=-5.5!) USER MOD Single : A 34 ASN :FLIP amide:sc= 0 F(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 60:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 8.401 12.723 -3.465 1.00 0.00 N ATOM 2 CA TRP A 1 8.351 11.510 -4.331 1.00 0.00 C ATOM 3 C TRP A 1 7.159 10.628 -3.928 1.00 0.00 C ATOM 4 O TRP A 1 6.402 10.170 -4.761 1.00 0.00 O ATOM 5 CB TRP A 1 9.704 10.807 -4.104 1.00 0.00 C ATOM 6 CG TRP A 1 9.570 9.690 -3.115 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.271 8.410 -3.432 1.00 0.00 C ATOM 8 CD2 TRP A 1 9.729 9.728 -1.667 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.229 7.660 -2.271 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.507 8.427 -1.156 1.00 0.00 C ATOM 11 CE3 TRP A 1 10.040 10.754 -0.756 1.00 0.00 C ATOM 12 CZ2 TRP A 1 9.590 8.154 0.210 1.00 0.00 C ATOM 13 CZ3 TRP A 1 10.125 10.482 0.620 1.00 0.00 C ATOM 14 CH2 TRP A 1 9.900 9.185 1.101 1.00 0.00 C ATOM 0 H1 TRP A 1 9.210 13.315 -3.743 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.521 13.265 -3.576 1.00 0.00 H new ATOM 0 H3 TRP A 1 8.508 12.436 -2.471 1.00 0.00 H new ATOM 0 HA TRP A 1 8.207 11.741 -5.386 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.078 10.416 -5.050 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.437 11.529 -3.745 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.094 8.035 -4.429 1.00 0.00 H new ATOM 0 HE1 TRP A 1 9.018 6.662 -2.241 1.00 0.00 H new ATOM 0 HE3 TRP A 1 10.215 11.757 -1.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.416 7.153 0.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 10.365 11.277 1.311 1.00 0.00 H new ATOM 0 HH2 TRP A 1 9.966 8.982 2.160 1.00 0.00 H new ATOM 27 N CYS A 2 6.985 10.398 -2.655 1.00 0.00 N ATOM 28 CA CYS A 2 5.841 9.559 -2.195 1.00 0.00 C ATOM 29 C CYS A 2 5.337 10.055 -0.839 1.00 0.00 C ATOM 30 O CYS A 2 5.976 10.855 -0.184 1.00 0.00 O ATOM 31 CB CYS A 2 6.397 8.141 -2.070 1.00 0.00 C ATOM 32 SG CYS A 2 5.024 6.961 -2.069 1.00 0.00 S ATOM 0 H CYS A 2 7.586 10.755 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 2 5.000 9.602 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.074 7.929 -2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.976 8.044 -1.152 1.00 0.00 H new ATOM 37 N SER A 3 4.197 9.586 -0.413 1.00 0.00 N ATOM 38 CA SER A 3 3.655 10.031 0.901 1.00 0.00 C ATOM 39 C SER A 3 2.815 8.917 1.533 1.00 0.00 C ATOM 40 O SER A 3 3.112 8.438 2.609 1.00 0.00 O ATOM 41 CB SER A 3 2.782 11.244 0.583 1.00 0.00 C ATOM 42 OG SER A 3 1.528 10.802 0.078 1.00 0.00 O ATOM 0 H SER A 3 3.618 8.915 -0.917 1.00 0.00 H new ATOM 0 HA SER A 3 4.446 10.274 1.610 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.634 11.845 1.480 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.278 11.881 -0.149 1.00 0.00 H new ATOM 0 HG SER A 3 0.965 11.578 -0.125 1.00 0.00 H new ATOM 48 N THR A 4 1.764 8.509 0.875 1.00 0.00 N ATOM 49 CA THR A 4 0.902 7.432 1.443 1.00 0.00 C ATOM 50 C THR A 4 1.373 6.050 0.976 1.00 0.00 C ATOM 51 O THR A 4 0.605 5.271 0.447 1.00 0.00 O ATOM 52 CB THR A 4 -0.506 7.725 0.917 1.00 0.00 C ATOM 53 OG1 THR A 4 -0.439 8.716 -0.101 1.00 0.00 O ATOM 54 CG2 THR A 4 -1.386 8.225 2.064 1.00 0.00 C ATOM 0 H THR A 4 1.465 8.874 -0.029 1.00 0.00 H new ATOM 0 HA THR A 4 0.938 7.420 2.532 1.00 0.00 H new ATOM 0 HB THR A 4 -0.935 6.812 0.503 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.693 8.320 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.388 8.434 1.689 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.440 7.462 2.840 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.957 9.136 2.481 1.00 0.00 H new ATOM 62 N CYS A 5 2.623 5.730 1.179 1.00 0.00 N ATOM 63 CA CYS A 5 3.125 4.388 0.756 1.00 0.00 C ATOM 64 C CYS A 5 3.793 3.685 1.940 1.00 0.00 C ATOM 65 O CYS A 5 4.478 4.298 2.734 1.00 0.00 O ATOM 66 CB CYS A 5 4.138 4.625 -0.379 1.00 0.00 C ATOM 67 SG CYS A 5 4.983 6.219 -0.189 1.00 0.00 S ATOM 0 H CYS A 5 3.317 6.336 1.617 1.00 0.00 H new ATOM 0 HA CYS A 5 2.310 3.751 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.873 3.820 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.624 4.596 -1.340 1.00 0.00 H new ATOM 72 N LEU A 6 3.592 2.401 2.070 1.00 0.00 N ATOM 73 CA LEU A 6 4.208 1.665 3.211 1.00 0.00 C ATOM 74 C LEU A 6 5.573 1.106 2.813 1.00 0.00 C ATOM 75 O LEU A 6 6.087 1.384 1.748 1.00 0.00 O ATOM 76 CB LEU A 6 3.238 0.524 3.523 1.00 0.00 C ATOM 77 CG LEU A 6 1.820 1.075 3.653 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.868 -0.055 4.052 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.795 2.165 4.726 1.00 0.00 C ATOM 0 H LEU A 6 3.030 1.832 1.437 1.00 0.00 H new ATOM 0 HA LEU A 6 4.369 2.313 4.073 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.276 -0.225 2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.532 0.027 4.448 1.00 0.00 H new ATOM 0 HG LEU A 6 1.504 1.496 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.144 0.338 4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.887 -0.833 3.289 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.183 -0.476 5.007 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.783 2.560 4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.110 1.743 5.680 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.473 2.970 4.443 1.00 0.00 H new ATOM 91 N ASP A 7 6.161 0.314 3.666 1.00 0.00 N ATOM 92 CA ASP A 7 7.492 -0.274 3.348 1.00 0.00 C ATOM 93 C ASP A 7 7.366 -1.790 3.180 1.00 0.00 C ATOM 94 O ASP A 7 8.318 -2.525 3.349 1.00 0.00 O ATOM 95 CB ASP A 7 8.370 0.063 4.555 1.00 0.00 C ATOM 96 CG ASP A 7 9.844 -0.006 4.151 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.157 0.424 3.053 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.634 -0.489 4.946 1.00 0.00 O ATOM 0 H ASP A 7 5.776 0.048 4.572 1.00 0.00 H new ATOM 0 HA ASP A 7 7.910 0.116 2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.130 1.060 4.925 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.172 -0.635 5.368 1.00 0.00 H new ATOM 103 N LEU A 8 6.193 -2.262 2.853 1.00 0.00 N ATOM 104 CA LEU A 8 6.003 -3.730 2.679 1.00 0.00 C ATOM 105 C LEU A 8 5.960 -4.089 1.194 1.00 0.00 C ATOM 106 O LEU A 8 5.645 -3.272 0.352 1.00 0.00 O ATOM 107 CB LEU A 8 4.661 -4.036 3.347 1.00 0.00 C ATOM 108 CG LEU A 8 4.626 -3.403 4.740 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.188 -3.394 5.262 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.507 -4.215 5.691 1.00 0.00 C ATOM 0 H LEU A 8 5.359 -1.695 2.699 1.00 0.00 H new ATOM 0 HA LEU A 8 6.818 -4.306 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.844 -3.648 2.739 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.518 -5.114 3.422 1.00 0.00 H new ATOM 0 HG LEU A 8 4.998 -2.380 4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.164 -2.943 6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.559 -2.816 4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.815 -4.417 5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.483 -3.765 6.683 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.135 -5.238 5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.532 -4.222 5.321 1.00 0.00 H new ATOM 122 N ALA A 9 6.278 -5.309 0.870 1.00 0.00 N ATOM 123 CA ALA A 9 6.264 -5.734 -0.557 1.00 0.00 C ATOM 124 C ALA A 9 4.824 -5.949 -1.033 1.00 0.00 C ATOM 125 O ALA A 9 3.935 -6.211 -0.248 1.00 0.00 O ATOM 126 CB ALA A 9 7.036 -7.050 -0.572 1.00 0.00 C ATOM 0 H ALA A 9 6.548 -6.034 1.534 1.00 0.00 H new ATOM 0 HA ALA A 9 6.705 -4.989 -1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.075 -7.437 -1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.050 -6.881 -0.208 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.535 -7.773 0.072 1.00 0.00 H new ATOM 132 N CYS A 10 4.585 -5.842 -2.313 1.00 0.00 N ATOM 133 CA CYS A 10 3.200 -6.045 -2.825 1.00 0.00 C ATOM 134 C CYS A 10 3.024 -7.489 -3.306 1.00 0.00 C ATOM 135 O CYS A 10 3.977 -8.163 -3.644 1.00 0.00 O ATOM 136 CB CYS A 10 3.042 -5.045 -3.981 1.00 0.00 C ATOM 137 SG CYS A 10 3.812 -5.695 -5.489 1.00 0.00 S ATOM 0 H CYS A 10 5.285 -5.624 -3.022 1.00 0.00 H new ATOM 0 HA CYS A 10 2.444 -5.880 -2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.985 -4.850 -4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.500 -4.093 -3.712 1.00 0.00 H new ATOM 142 N GLY A 11 1.812 -7.969 -3.336 1.00 0.00 N ATOM 143 CA GLY A 11 1.573 -9.367 -3.793 1.00 0.00 C ATOM 144 C GLY A 11 0.078 -9.671 -3.723 1.00 0.00 C ATOM 145 O GLY A 11 -0.480 -10.307 -4.595 1.00 0.00 O ATOM 0 H GLY A 11 0.975 -7.453 -3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.935 -9.495 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.128 -10.066 -3.168 1.00 0.00 H new ATOM 149 N ALA A 12 -0.577 -9.217 -2.690 1.00 0.00 N ATOM 150 CA ALA A 12 -2.039 -9.476 -2.563 1.00 0.00 C ATOM 151 C ALA A 12 -2.749 -8.222 -2.046 1.00 0.00 C ATOM 152 O ALA A 12 -2.634 -7.866 -0.891 1.00 0.00 O ATOM 153 CB ALA A 12 -2.155 -10.617 -1.551 1.00 0.00 C ATOM 0 H ALA A 12 -0.163 -8.678 -1.929 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.500 -9.734 -3.517 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.206 -10.867 -1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.624 -11.492 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.718 -10.307 -0.602 1.00 0.00 H new ATOM 159 N SER A 13 -3.480 -7.552 -2.896 1.00 0.00 N ATOM 160 CA SER A 13 -4.200 -6.321 -2.459 1.00 0.00 C ATOM 161 C SER A 13 -4.800 -6.529 -1.065 1.00 0.00 C ATOM 162 O SER A 13 -4.895 -5.612 -0.275 1.00 0.00 O ATOM 163 CB SER A 13 -5.302 -6.120 -3.498 1.00 0.00 C ATOM 164 OG SER A 13 -5.046 -4.929 -4.231 1.00 0.00 O ATOM 0 H SER A 13 -3.610 -7.805 -3.876 1.00 0.00 H new ATOM 0 HA SER A 13 -3.542 -5.455 -2.393 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.341 -6.975 -4.173 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.273 -6.057 -3.007 1.00 0.00 H new ATOM 0 HG SER A 13 -5.751 -4.798 -4.900 1.00 0.00 H new ATOM 170 N ARG A 14 -5.195 -7.735 -0.757 1.00 0.00 N ATOM 171 CA ARG A 14 -5.778 -8.010 0.587 1.00 0.00 C ATOM 172 C ARG A 14 -4.673 -7.999 1.646 1.00 0.00 C ATOM 173 O ARG A 14 -4.824 -7.436 2.711 1.00 0.00 O ATOM 174 CB ARG A 14 -6.403 -9.400 0.472 1.00 0.00 C ATOM 175 CG ARG A 14 -7.379 -9.422 -0.705 1.00 0.00 C ATOM 176 CD ARG A 14 -6.961 -10.506 -1.700 1.00 0.00 C ATOM 177 NE ARG A 14 -8.010 -10.482 -2.758 1.00 0.00 N ATOM 178 CZ ARG A 14 -7.981 -9.572 -3.696 1.00 0.00 C ATOM 179 NH1 ARG A 14 -7.025 -8.681 -3.723 1.00 0.00 N ATOM 180 NH2 ARG A 14 -8.912 -9.553 -4.611 1.00 0.00 N ATOM 0 H ARG A 14 -5.139 -8.542 -1.379 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.512 -7.261 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.625 -10.150 0.328 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.924 -9.654 1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.391 -9.613 -0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.393 -8.449 -1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.975 -10.300 -2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.907 -11.483 -1.220 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.754 -11.179 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.296 -8.693 -3.010 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.008 -7.973 -4.458 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.659 -10.247 -4.593 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.892 -8.844 -5.344 1.00 0.00 H new ATOM 194 N GLU A 15 -3.556 -8.610 1.358 1.00 0.00 N ATOM 195 CA GLU A 15 -2.442 -8.620 2.345 1.00 0.00 C ATOM 196 C GLU A 15 -2.109 -7.183 2.751 1.00 0.00 C ATOM 197 O GLU A 15 -1.884 -6.888 3.908 1.00 0.00 O ATOM 198 CB GLU A 15 -1.266 -9.258 1.606 1.00 0.00 C ATOM 199 CG GLU A 15 -0.007 -9.159 2.468 1.00 0.00 C ATOM 200 CD GLU A 15 1.230 -9.141 1.568 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.272 -9.930 0.638 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.113 -8.339 1.824 1.00 0.00 O ATOM 0 H GLU A 15 -3.368 -9.101 0.484 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.689 -9.166 3.256 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.486 -10.302 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.107 -8.756 0.652 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.040 -8.255 3.076 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.043 -10.004 3.155 1.00 0.00 H new ATOM 209 N CYS A 16 -2.086 -6.287 1.804 1.00 0.00 N ATOM 210 CA CYS A 16 -1.780 -4.866 2.127 1.00 0.00 C ATOM 211 C CYS A 16 -3.063 -4.146 2.548 1.00 0.00 C ATOM 212 O CYS A 16 -3.029 -3.088 3.145 1.00 0.00 O ATOM 213 CB CYS A 16 -1.223 -4.278 0.833 1.00 0.00 C ATOM 214 SG CYS A 16 0.420 -4.967 0.524 1.00 0.00 S ATOM 0 H CYS A 16 -2.266 -6.478 0.818 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.072 -4.763 2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.888 -4.506 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.167 -3.192 0.908 1.00 0.00 H new ATOM 219 N TYR A 17 -4.196 -4.722 2.253 1.00 0.00 N ATOM 220 CA TYR A 17 -5.482 -4.083 2.650 1.00 0.00 C ATOM 221 C TYR A 17 -5.553 -3.994 4.176 1.00 0.00 C ATOM 222 O TYR A 17 -5.928 -2.985 4.733 1.00 0.00 O ATOM 223 CB TYR A 17 -6.568 -5.015 2.105 1.00 0.00 C ATOM 224 CG TYR A 17 -7.908 -4.655 2.702 1.00 0.00 C ATOM 225 CD1 TYR A 17 -8.198 -4.990 4.030 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.863 -3.993 1.922 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.444 -4.662 4.578 1.00 0.00 C ATOM 228 CE2 TYR A 17 -10.110 -3.667 2.470 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.400 -4.001 3.797 1.00 0.00 C ATOM 230 OH TYR A 17 -11.629 -3.681 4.336 1.00 0.00 O ATOM 0 H TYR A 17 -4.287 -5.607 1.754 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.593 -3.070 2.262 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.613 -4.938 1.019 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.322 -6.050 2.341 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.461 -5.501 4.632 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.638 -3.734 0.898 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.668 -4.919 5.603 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.848 -3.158 1.868 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.505 -3.079 5.099 1.00 0.00 H new ATOM 240 N ASP A 18 -5.180 -5.047 4.850 1.00 0.00 N ATOM 241 CA ASP A 18 -5.209 -5.039 6.342 1.00 0.00 C ATOM 242 C ASP A 18 -4.419 -3.841 6.890 1.00 0.00 C ATOM 243 O ASP A 18 -4.954 -3.033 7.626 1.00 0.00 O ATOM 244 CB ASP A 18 -4.554 -6.366 6.744 1.00 0.00 C ATOM 245 CG ASP A 18 -4.012 -6.274 8.174 1.00 0.00 C ATOM 246 OD1 ASP A 18 -3.039 -5.567 8.373 1.00 0.00 O ATOM 247 OD2 ASP A 18 -4.580 -6.914 9.044 1.00 0.00 O ATOM 0 H ASP A 18 -4.855 -5.918 4.430 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.218 -4.944 6.742 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.281 -7.175 6.674 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.744 -6.604 6.055 1.00 0.00 H new ATOM 252 N PRO A 19 -3.167 -3.763 6.517 1.00 0.00 N ATOM 253 CA PRO A 19 -2.302 -2.648 6.987 1.00 0.00 C ATOM 254 C PRO A 19 -2.783 -1.304 6.430 1.00 0.00 C ATOM 255 O PRO A 19 -3.074 -0.388 7.173 1.00 0.00 O ATOM 256 CB PRO A 19 -0.922 -3.012 6.442 1.00 0.00 C ATOM 257 CG PRO A 19 -1.197 -3.906 5.279 1.00 0.00 C ATOM 258 CD PRO A 19 -2.438 -4.681 5.632 1.00 0.00 C ATOM 0 HA PRO A 19 -2.310 -2.532 8.071 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.370 -2.123 6.136 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.319 -3.518 7.196 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.346 -3.326 4.368 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.358 -4.577 5.096 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.021 -4.934 4.746 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.198 -5.618 6.134 1.00 0.00 H new ATOM 266 N CYS A 20 -2.874 -1.174 5.135 1.00 0.00 N ATOM 267 CA CYS A 20 -3.341 0.120 4.557 1.00 0.00 C ATOM 268 C CYS A 20 -4.623 0.558 5.264 1.00 0.00 C ATOM 269 O CYS A 20 -4.897 1.735 5.408 1.00 0.00 O ATOM 270 CB CYS A 20 -3.606 -0.167 3.077 1.00 0.00 C ATOM 271 SG CYS A 20 -3.869 1.395 2.197 1.00 0.00 S ATOM 0 H CYS A 20 -2.648 -1.901 4.456 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.612 0.921 4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.763 -0.704 2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.481 -0.808 2.971 1.00 0.00 H new ATOM 276 N PHE A 21 -5.403 -0.385 5.720 1.00 0.00 N ATOM 277 CA PHE A 21 -6.666 -0.033 6.435 1.00 0.00 C ATOM 278 C PHE A 21 -6.330 0.643 7.765 1.00 0.00 C ATOM 279 O PHE A 21 -6.859 1.685 8.096 1.00 0.00 O ATOM 280 CB PHE A 21 -7.379 -1.365 6.675 1.00 0.00 C ATOM 281 CG PHE A 21 -8.804 -1.110 7.105 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.070 -0.548 8.359 1.00 0.00 C ATOM 283 CD2 PHE A 21 -9.861 -1.440 6.248 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.393 -0.316 8.756 1.00 0.00 C ATOM 285 CE2 PHE A 21 -11.183 -1.209 6.645 1.00 0.00 C ATOM 286 CZ PHE A 21 -11.449 -0.647 7.899 1.00 0.00 C ATOM 0 H PHE A 21 -5.221 -1.384 5.629 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.289 0.657 5.866 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.366 -1.965 5.765 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.855 -1.936 7.441 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.255 -0.293 9.020 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.656 -1.873 5.280 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.598 0.118 9.723 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -11.998 -1.464 5.984 1.00 0.00 H new ATOM 0 HZ PHE A 21 -12.469 -0.469 8.205 1.00 0.00 H new ATOM 296 N LYS A 22 -5.446 0.058 8.528 1.00 0.00 N ATOM 297 CA LYS A 22 -5.068 0.670 9.834 1.00 0.00 C ATOM 298 C LYS A 22 -4.001 1.748 9.616 1.00 0.00 C ATOM 299 O LYS A 22 -3.649 2.481 10.519 1.00 0.00 O ATOM 300 CB LYS A 22 -4.501 -0.486 10.658 1.00 0.00 C ATOM 301 CG LYS A 22 -5.543 -0.949 11.677 1.00 0.00 C ATOM 302 CD LYS A 22 -5.028 -2.194 12.403 1.00 0.00 C ATOM 303 CE LYS A 22 -5.308 -2.065 13.904 1.00 0.00 C ATOM 304 NZ LYS A 22 -4.072 -2.557 14.582 1.00 0.00 N ATOM 0 H LYS A 22 -4.970 -0.816 8.304 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.911 1.150 10.331 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.226 -1.313 10.003 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.592 -0.170 11.170 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.744 -0.154 12.395 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.485 -1.171 11.175 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.514 -3.086 12.007 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.958 -2.311 12.231 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.521 -1.031 14.177 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.177 -2.656 14.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.194 -2.497 15.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.898 -3.546 14.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.262 -1.972 14.295 1.00 0.00 H new ATOM 318 N ALA A 23 -3.481 1.844 8.421 1.00 0.00 N ATOM 319 CA ALA A 23 -2.433 2.867 8.139 1.00 0.00 C ATOM 320 C ALA A 23 -3.074 4.207 7.765 1.00 0.00 C ATOM 321 O ALA A 23 -3.106 5.130 8.554 1.00 0.00 O ATOM 322 CB ALA A 23 -1.642 2.302 6.959 1.00 0.00 C ATOM 0 H ALA A 23 -3.738 1.257 7.627 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.800 3.056 9.006 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.848 2.997 6.687 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.205 1.344 7.239 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.308 2.162 6.108 1.00 0.00 H new ATOM 328 N PHE A 24 -3.582 4.327 6.567 1.00 0.00 N ATOM 329 CA PHE A 24 -4.214 5.615 6.157 1.00 0.00 C ATOM 330 C PHE A 24 -5.711 5.602 6.486 1.00 0.00 C ATOM 331 O PHE A 24 -6.403 6.584 6.309 1.00 0.00 O ATOM 332 CB PHE A 24 -3.998 5.708 4.645 1.00 0.00 C ATOM 333 CG PHE A 24 -2.519 5.668 4.339 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.710 6.772 4.637 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.956 4.527 3.755 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.339 6.735 4.350 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.586 4.490 3.467 1.00 0.00 C ATOM 338 CZ PHE A 24 0.222 5.594 3.765 1.00 0.00 C ATOM 0 H PHE A 24 -3.587 3.593 5.858 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.781 6.467 6.681 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.505 4.884 4.144 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.434 6.631 4.262 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.143 7.652 5.088 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.579 3.675 3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.284 7.586 4.580 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.153 3.610 3.015 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.279 5.565 3.543 1.00 0.00 H new ATOM 348 N GLY A 25 -6.215 4.496 6.962 1.00 0.00 N ATOM 349 CA GLY A 25 -7.667 4.426 7.299 1.00 0.00 C ATOM 350 C GLY A 25 -8.470 4.091 6.040 1.00 0.00 C ATOM 351 O GLY A 25 -9.644 3.787 6.104 1.00 0.00 O ATOM 0 H GLY A 25 -5.687 3.640 7.132 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.837 3.668 8.064 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.001 5.377 7.713 1.00 0.00 H new ATOM 355 N ARG A 26 -7.846 4.143 4.895 1.00 0.00 N ATOM 356 CA ARG A 26 -8.573 3.824 3.631 1.00 0.00 C ATOM 357 C ARG A 26 -7.854 2.697 2.883 1.00 0.00 C ATOM 358 O ARG A 26 -6.863 2.915 2.216 1.00 0.00 O ATOM 359 CB ARG A 26 -8.547 5.120 2.819 1.00 0.00 C ATOM 360 CG ARG A 26 -9.433 6.164 3.503 1.00 0.00 C ATOM 361 CD ARG A 26 -8.558 7.155 4.272 1.00 0.00 C ATOM 362 NE ARG A 26 -8.364 8.297 3.336 1.00 0.00 N ATOM 363 CZ ARG A 26 -9.345 9.128 3.103 1.00 0.00 C ATOM 364 NH1 ARG A 26 -10.488 8.986 3.719 1.00 0.00 N ATOM 365 NH2 ARG A 26 -9.180 10.109 2.258 1.00 0.00 N ATOM 0 H ARG A 26 -6.864 4.393 4.779 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.593 3.483 3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.525 5.491 2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.901 4.934 1.805 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.031 6.692 2.760 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.130 5.675 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.042 7.477 5.194 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.605 6.707 4.552 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.464 8.431 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.617 8.224 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.251 9.637 3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.286 10.226 1.781 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.945 10.759 2.075 1.00 0.00 H new ATOM 379 N ALA A 27 -8.344 1.493 3.000 1.00 0.00 N ATOM 380 CA ALA A 27 -7.689 0.343 2.310 1.00 0.00 C ATOM 381 C ALA A 27 -7.902 0.422 0.795 1.00 0.00 C ATOM 382 O ALA A 27 -8.841 -0.131 0.258 1.00 0.00 O ATOM 383 CB ALA A 27 -8.373 -0.899 2.882 1.00 0.00 C ATOM 0 H ALA A 27 -9.172 1.255 3.545 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.611 0.333 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.947 -1.792 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.219 -0.935 3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.441 -0.857 2.669 1.00 0.00 H new ATOM 389 N HIS A 28 -7.028 1.101 0.104 1.00 0.00 N ATOM 390 CA HIS A 28 -7.163 1.216 -1.377 1.00 0.00 C ATOM 391 C HIS A 28 -5.830 1.663 -1.979 1.00 0.00 C ATOM 392 O HIS A 28 -5.621 2.830 -2.249 1.00 0.00 O ATOM 393 CB HIS A 28 -8.236 2.283 -1.596 1.00 0.00 C ATOM 394 CG HIS A 28 -8.873 2.088 -2.944 1.00 0.00 C ATOM 395 ND1 HIS A 28 -10.037 2.744 -3.312 1.00 0.00 N ATOM 396 CD2 HIS A 28 -8.522 1.313 -4.021 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.343 2.355 -4.563 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.452 1.483 -5.043 1.00 0.00 N ATOM 0 H HIS A 28 -6.223 1.583 0.503 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.432 0.271 -1.849 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.992 2.220 -0.813 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.793 3.277 -1.532 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.656 0.669 -4.068 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.204 2.705 -5.112 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.453 1.038 -5.961 1.00 0.00 H new ATOM 406 N GLY A 29 -4.918 0.751 -2.175 1.00 0.00 N ATOM 407 CA GLY A 29 -3.596 1.140 -2.740 1.00 0.00 C ATOM 408 C GLY A 29 -3.229 0.237 -3.917 1.00 0.00 C ATOM 409 O GLY A 29 -4.061 -0.448 -4.479 1.00 0.00 O ATOM 0 H GLY A 29 -5.030 -0.242 -1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.626 2.179 -3.067 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.830 1.070 -1.968 1.00 0.00 H new ATOM 413 N LYS A 30 -1.978 0.238 -4.290 1.00 0.00 N ATOM 414 CA LYS A 30 -1.527 -0.611 -5.432 1.00 0.00 C ATOM 415 C LYS A 30 -0.127 -1.169 -5.152 1.00 0.00 C ATOM 416 O LYS A 30 0.365 -1.107 -4.043 1.00 0.00 O ATOM 417 CB LYS A 30 -1.493 0.334 -6.634 1.00 0.00 C ATOM 418 CG LYS A 30 -2.137 -0.347 -7.844 1.00 0.00 C ATOM 419 CD LYS A 30 -3.649 -0.113 -7.820 1.00 0.00 C ATOM 420 CE LYS A 30 -4.042 0.827 -8.963 1.00 0.00 C ATOM 421 NZ LYS A 30 -4.558 -0.067 -10.037 1.00 0.00 N ATOM 0 H LYS A 30 -1.244 0.793 -3.851 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.184 -1.464 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.024 1.257 -6.399 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.463 0.608 -6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.712 0.050 -8.766 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.924 -1.416 -7.829 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.176 -1.062 -7.919 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.945 0.318 -6.863 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.802 1.540 -8.644 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.186 1.407 -9.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.848 0.505 -10.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.811 -0.730 -10.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.376 -0.601 -9.681 1.00 0.00 H new ATOM 435 N CYS A 31 0.522 -1.710 -6.149 1.00 0.00 N ATOM 436 CA CYS A 31 1.891 -2.265 -5.933 1.00 0.00 C ATOM 437 C CYS A 31 2.940 -1.346 -6.569 1.00 0.00 C ATOM 438 O CYS A 31 3.152 -1.364 -7.765 1.00 0.00 O ATOM 439 CB CYS A 31 1.884 -3.634 -6.622 1.00 0.00 C ATOM 440 SG CYS A 31 3.588 -4.215 -6.848 1.00 0.00 S ATOM 0 H CYS A 31 0.165 -1.792 -7.101 1.00 0.00 H new ATOM 0 HA CYS A 31 2.140 -2.347 -4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.322 -4.350 -6.023 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.383 -3.563 -7.587 1.00 0.00 H new ATOM 445 N MET A 32 3.605 -0.552 -5.776 1.00 0.00 N ATOM 446 CA MET A 32 4.648 0.357 -6.334 1.00 0.00 C ATOM 447 C MET A 32 6.019 -0.018 -5.766 1.00 0.00 C ATOM 448 O MET A 32 6.133 -0.456 -4.638 1.00 0.00 O ATOM 449 CB MET A 32 4.243 1.759 -5.877 1.00 0.00 C ATOM 450 CG MET A 32 5.206 2.789 -6.472 1.00 0.00 C ATOM 451 SD MET A 32 5.701 3.963 -5.186 1.00 0.00 S ATOM 452 CE MET A 32 6.134 5.335 -6.284 1.00 0.00 C ATOM 0 H MET A 32 3.472 -0.493 -4.766 1.00 0.00 H new ATOM 0 HA MET A 32 4.719 0.292 -7.420 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.222 1.975 -6.193 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.259 1.817 -4.789 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.084 2.289 -6.881 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.727 3.317 -7.297 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.473 6.184 -5.690 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.931 5.023 -6.959 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.259 5.626 -6.865 1.00 0.00 H new ATOM 462 N ASN A 33 7.062 0.143 -6.536 1.00 0.00 N ATOM 463 CA ASN A 33 8.419 -0.212 -6.029 1.00 0.00 C ATOM 464 C ASN A 33 8.389 -1.596 -5.375 1.00 0.00 C ATOM 465 O ASN A 33 8.920 -1.797 -4.301 1.00 0.00 O ATOM 466 CB ASN A 33 8.747 0.861 -4.990 1.00 0.00 C ATOM 467 CG ASN A 33 10.225 0.766 -4.609 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.556 0.537 -3.463 1.00 0.00 O ATOM 469 ND2 ASN A 33 11.136 0.935 -5.528 1.00 0.00 N ATOM 0 H ASN A 33 7.033 0.503 -7.490 1.00 0.00 H new ATOM 0 HA ASN A 33 9.162 -0.249 -6.826 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.527 1.850 -5.391 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.123 0.729 -4.106 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.124 0.875 -5.283 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.860 1.127 -6.491 1.00 0.00 H new ATOM 476 N ASN A 34 7.762 -2.549 -6.010 1.00 0.00 N ATOM 477 CA ASN A 34 7.690 -3.917 -5.419 1.00 0.00 C ATOM 478 C ASN A 34 7.061 -3.849 -4.025 1.00 0.00 C ATOM 479 O ASN A 34 7.153 -4.775 -3.244 1.00 0.00 O ATOM 480 CB ASN A 34 9.141 -4.389 -5.332 1.00 0.00 C ATOM 481 CG ASN A 34 9.560 -5.000 -6.670 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.035 -4.544 -7.775 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 10.373 -5.902 -6.711 1.00 0.00 N flip ATOM 0 H ASN A 34 7.297 -2.440 -6.911 1.00 0.00 H new ATOM 0 HA ASN A 34 7.079 -4.596 -6.014 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.793 -3.552 -5.083 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.248 -5.125 -4.535 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.783 -6.258 -5.848 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.645 -6.303 -7.609 1.00 0.00 H new ATOM 490 N LYS A 35 6.417 -2.757 -3.713 1.00 0.00 N ATOM 491 CA LYS A 35 5.775 -2.620 -2.375 1.00 0.00 C ATOM 492 C LYS A 35 4.323 -2.172 -2.544 1.00 0.00 C ATOM 493 O LYS A 35 3.840 -2.011 -3.648 1.00 0.00 O ATOM 494 CB LYS A 35 6.591 -1.548 -1.649 1.00 0.00 C ATOM 495 CG LYS A 35 7.957 -2.119 -1.262 1.00 0.00 C ATOM 496 CD LYS A 35 9.001 -1.000 -1.278 1.00 0.00 C ATOM 497 CE LYS A 35 10.383 -1.588 -0.991 1.00 0.00 C ATOM 498 NZ LYS A 35 10.611 -1.338 0.459 1.00 0.00 N ATOM 0 H LYS A 35 6.308 -1.952 -4.329 1.00 0.00 H new ATOM 0 HA LYS A 35 5.760 -3.558 -1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.718 -0.676 -2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.060 -1.213 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.907 -2.570 -0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.243 -2.908 -1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.000 -0.501 -2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.753 -0.246 -0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.414 -2.654 -1.218 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.150 -1.110 -1.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.541 -1.713 0.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.582 -0.315 0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.869 -1.811 1.014 1.00 0.00 H new ATOM 512 N CYS A 36 3.618 -1.973 -1.466 1.00 0.00 N ATOM 513 CA CYS A 36 2.196 -1.542 -1.585 1.00 0.00 C ATOM 514 C CYS A 36 2.069 -0.034 -1.359 1.00 0.00 C ATOM 515 O CYS A 36 2.449 0.488 -0.327 1.00 0.00 O ATOM 516 CB CYS A 36 1.455 -2.318 -0.499 1.00 0.00 C ATOM 517 SG CYS A 36 1.070 -3.976 -1.110 1.00 0.00 S ATOM 0 H CYS A 36 3.961 -2.089 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 36 1.789 -1.741 -2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.067 -2.382 0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.538 -1.797 -0.224 1.00 0.00 H new ATOM 522 N ARG A 37 1.531 0.669 -2.318 1.00 0.00 N ATOM 523 CA ARG A 37 1.370 2.142 -2.167 1.00 0.00 C ATOM 524 C ARG A 37 -0.117 2.493 -2.081 1.00 0.00 C ATOM 525 O ARG A 37 -0.884 2.206 -2.978 1.00 0.00 O ATOM 526 CB ARG A 37 1.993 2.738 -3.432 1.00 0.00 C ATOM 527 CG ARG A 37 1.697 4.238 -3.495 1.00 0.00 C ATOM 528 CD ARG A 37 0.490 4.486 -4.403 1.00 0.00 C ATOM 529 NE ARG A 37 0.145 5.921 -4.198 1.00 0.00 N ATOM 530 CZ ARG A 37 0.701 6.850 -4.932 1.00 0.00 C ATOM 531 NH1 ARG A 37 1.605 6.541 -5.824 1.00 0.00 N ATOM 532 NH2 ARG A 37 0.360 8.098 -4.760 1.00 0.00 N ATOM 0 H ARG A 37 1.195 0.285 -3.201 1.00 0.00 H new ATOM 0 HA ARG A 37 1.843 2.526 -1.263 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.070 2.570 -3.433 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.592 2.241 -4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.497 4.622 -2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.566 4.775 -3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.732 4.283 -5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.344 3.837 -4.137 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.530 6.181 -3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.883 5.568 -5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.033 7.273 -6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.336 8.344 -4.056 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.790 8.827 -5.329 1.00 0.00 H new ATOM 546 N CYS A 38 -0.533 3.112 -1.011 1.00 0.00 N ATOM 547 CA CYS A 38 -1.971 3.480 -0.881 1.00 0.00 C ATOM 548 C CYS A 38 -2.192 4.889 -1.434 1.00 0.00 C ATOM 549 O CYS A 38 -1.387 5.776 -1.231 1.00 0.00 O ATOM 550 CB CYS A 38 -2.267 3.433 0.621 1.00 0.00 C ATOM 551 SG CYS A 38 -2.130 1.727 1.219 1.00 0.00 S ATOM 0 H CYS A 38 0.058 3.378 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.626 2.808 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.569 4.074 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.268 3.818 0.816 1.00 0.00 H new ATOM 556 N TYR A 39 -3.268 5.105 -2.139 1.00 0.00 N ATOM 557 CA TYR A 39 -3.519 6.463 -2.703 1.00 0.00 C ATOM 558 C TYR A 39 -4.989 6.854 -2.529 1.00 0.00 C ATOM 559 O TYR A 39 -5.873 6.020 -2.556 1.00 0.00 O ATOM 560 CB TYR A 39 -3.167 6.347 -4.186 1.00 0.00 C ATOM 561 CG TYR A 39 -4.175 5.463 -4.877 1.00 0.00 C ATOM 562 CD1 TYR A 39 -5.368 6.011 -5.365 1.00 0.00 C ATOM 563 CD2 TYR A 39 -3.918 4.096 -5.033 1.00 0.00 C ATOM 564 CE1 TYR A 39 -6.302 5.191 -6.008 1.00 0.00 C ATOM 565 CE2 TYR A 39 -4.852 3.277 -5.677 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.044 3.825 -6.165 1.00 0.00 C ATOM 567 OH TYR A 39 -6.965 3.018 -6.801 1.00 0.00 O ATOM 0 H TYR A 39 -3.981 4.406 -2.349 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.930 7.230 -2.201 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.158 7.335 -4.647 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.165 5.933 -4.301 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.567 7.066 -5.245 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.998 3.673 -4.656 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.223 5.613 -6.383 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.653 2.222 -5.798 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.618 2.690 -6.148 1.00 0.00 H new ATOM 577 N THR A 40 -5.254 8.119 -2.352 1.00 0.00 N ATOM 578 CA THR A 40 -6.663 8.571 -2.177 1.00 0.00 C ATOM 579 C THR A 40 -6.897 9.873 -2.948 1.00 0.00 C ATOM 580 O THR A 40 -6.432 10.903 -2.487 1.00 0.00 O ATOM 581 CB THR A 40 -6.823 8.800 -0.673 1.00 0.00 C ATOM 582 OG1 THR A 40 -5.945 9.837 -0.258 1.00 0.00 O ATOM 583 CG2 THR A 40 -6.487 7.512 0.080 1.00 0.00 C ATOM 584 OXT THR A 40 -7.533 9.818 -3.987 1.00 0.00 O ATOM 0 H THR A 40 -4.554 8.860 -2.321 1.00 0.00 H new ATOM 0 HA THR A 40 -7.381 7.844 -2.555 1.00 0.00 H new ATOM 0 HB THR A 40 -7.852 9.086 -0.456 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.159 10.661 -0.744 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.601 7.677 1.151 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.161 6.717 -0.239 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.458 7.223 -0.135 1.00 0.00 H new TER 592 THR A 40