USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 260 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 42 ASN :FLIP amide:sc= -23.6! C(o=-29!,f=-22!) USER MOD Set 1.2: A 49 THR OG1 : rot 156:sc= 1.24 USER MOD Single : A 4 SER OG : rot 17:sc= 0.301! USER MOD Single : A 10 ASN : amide:sc= -7.32! C(o=-7.3!,f=-7.6!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -110:sc= -5.35! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.852 USER MOD Single : A 33 ASN : amide:sc= -14.6! C(o=-15!,f=-24!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 50:sc= 0.838 USER MOD Single : A 44 HIS : no HE2:sc= -52.4! C(o=-52!,f=-61!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 10.579 -3.764 -2.643 1.00 0.00 N ATOM 16 CA CYS A 2 12.004 -3.509 -2.770 1.00 0.00 C ATOM 17 C CYS A 2 12.750 -4.824 -2.534 1.00 0.00 C ATOM 18 O CYS A 2 13.561 -5.238 -3.360 1.00 0.00 O ATOM 19 CB CYS A 2 12.469 -2.410 -1.812 1.00 0.00 C ATOM 20 SG CYS A 2 14.235 -1.955 -1.966 1.00 0.00 S ATOM 0 HA CYS A 2 12.223 -3.143 -3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.863 -1.520 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.280 -2.735 -0.789 1.00 0.00 H new ATOM 24 N GLU A 3 12.449 -5.443 -1.401 1.00 0.00 N ATOM 25 CA GLU A 3 13.081 -6.702 -1.047 1.00 0.00 C ATOM 26 C GLU A 3 12.022 -7.785 -0.828 1.00 0.00 C ATOM 27 O GLU A 3 12.243 -8.949 -1.159 1.00 0.00 O ATOM 28 CB GLU A 3 13.965 -6.542 0.193 1.00 0.00 C ATOM 29 CG GLU A 3 14.783 -7.809 0.451 1.00 0.00 C ATOM 30 CD GLU A 3 15.398 -8.339 -0.846 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.737 -9.078 -1.590 1.00 0.00 O ATOM 32 OE2 GLU A 3 16.609 -7.955 -1.072 1.00 0.00 O ATOM 0 H GLU A 3 11.776 -5.096 -0.717 1.00 0.00 H new ATOM 0 HA GLU A 3 13.722 -7.009 -1.874 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.635 -5.693 0.059 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.343 -6.323 1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 3 15.573 -7.596 1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 3 14.145 -8.574 0.894 1.00 0.00 H new ATOM 38 N SER A 4 10.897 -7.363 -0.273 1.00 0.00 N ATOM 39 CA SER A 4 9.803 -8.281 -0.007 1.00 0.00 C ATOM 40 C SER A 4 8.978 -7.783 1.181 1.00 0.00 C ATOM 41 O SER A 4 7.889 -8.294 1.443 1.00 0.00 O ATOM 42 CB SER A 4 10.325 -9.694 0.264 1.00 0.00 C ATOM 43 OG SER A 4 9.485 -10.408 1.167 1.00 0.00 O ATOM 0 H SER A 4 10.719 -6.397 0.000 1.00 0.00 H new ATOM 0 HA SER A 4 9.167 -8.320 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.395 -10.241 -0.676 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.333 -9.636 0.675 1.00 0.00 H new ATOM 0 HG SER A 4 8.613 -9.964 1.223 1.00 0.00 H new ATOM 48 N GLY A 5 9.526 -6.792 1.867 1.00 0.00 N ATOM 49 CA GLY A 5 8.854 -6.218 3.021 1.00 0.00 C ATOM 50 C GLY A 5 8.129 -4.925 2.646 1.00 0.00 C ATOM 51 O GLY A 5 8.594 -4.172 1.792 1.00 0.00 O ATOM 0 H GLY A 5 10.428 -6.371 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.140 -6.936 3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.582 -6.016 3.807 1.00 0.00 H new ATOM 55 N PRO A 6 6.969 -4.700 3.321 1.00 0.00 N ATOM 56 CA PRO A 6 6.174 -3.510 3.067 1.00 0.00 C ATOM 57 C PRO A 6 6.820 -2.275 3.697 1.00 0.00 C ATOM 58 O PRO A 6 7.942 -2.343 4.195 1.00 0.00 O ATOM 59 CB PRO A 6 4.803 -3.824 3.644 1.00 0.00 C ATOM 60 CG PRO A 6 5.010 -4.982 4.606 1.00 0.00 C ATOM 61 CD PRO A 6 6.387 -5.569 4.338 1.00 0.00 C ATOM 0 HA PRO A 6 6.100 -3.271 2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.389 -2.958 4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.100 -4.092 2.856 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.935 -4.639 5.638 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.238 -5.739 4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.995 -5.582 5.243 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.317 -6.598 3.986 1.00 0.00 H new ATOM 66 N CYS A 7 6.084 -1.175 3.653 1.00 0.00 N ATOM 67 CA CYS A 7 6.570 0.075 4.213 1.00 0.00 C ATOM 68 C CYS A 7 7.631 0.644 3.268 1.00 0.00 C ATOM 69 O CYS A 7 8.618 1.226 3.715 1.00 0.00 O ATOM 70 CB CYS A 7 7.112 -0.114 5.631 1.00 0.00 C ATOM 71 SG CYS A 7 5.902 0.211 6.964 1.00 0.00 S ATOM 0 H CYS A 7 5.154 -1.123 3.238 1.00 0.00 H new ATOM 0 HA CYS A 7 5.745 0.782 4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.477 -1.136 5.732 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.969 0.546 5.768 1.00 0.00 H new ATOM 75 N CYS A 8 7.392 0.455 1.978 1.00 0.00 N ATOM 76 CA CYS A 8 8.314 0.941 0.967 1.00 0.00 C ATOM 77 C CYS A 8 7.604 0.907 -0.388 1.00 0.00 C ATOM 78 O CYS A 8 7.897 0.054 -1.225 1.00 0.00 O ATOM 79 CB CYS A 8 9.614 0.135 0.950 1.00 0.00 C ATOM 80 SG CYS A 8 9.428 -1.629 1.403 1.00 0.00 S ATOM 0 H CYS A 8 6.572 -0.028 1.611 1.00 0.00 H new ATOM 0 HA CYS A 8 8.603 1.966 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.050 0.196 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.322 0.599 1.636 1.00 0.00 H new ATOM 84 N ARG A 9 6.684 1.843 -0.562 1.00 0.00 N ATOM 85 CA ARG A 9 5.929 1.930 -1.800 1.00 0.00 C ATOM 86 C ARG A 9 6.686 1.235 -2.933 1.00 0.00 C ATOM 87 O ARG A 9 6.089 0.526 -3.742 1.00 0.00 O ATOM 88 CB ARG A 9 5.671 3.388 -2.187 1.00 0.00 C ATOM 89 CG ARG A 9 6.928 4.028 -2.779 1.00 0.00 C ATOM 90 CD ARG A 9 8.036 4.134 -1.730 1.00 0.00 C ATOM 91 NE ARG A 9 8.035 5.486 -1.127 1.00 0.00 N ATOM 92 CZ ARG A 9 8.587 6.573 -1.706 1.00 0.00 C ATOM 93 NH1 ARG A 9 9.190 6.476 -2.910 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.529 7.732 -1.077 1.00 0.00 N ATOM 0 H ARG A 9 6.444 2.549 0.134 1.00 0.00 H new ATOM 0 HA ARG A 9 4.972 1.434 -1.640 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.858 3.437 -2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.351 3.950 -1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.278 3.436 -3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.689 5.020 -3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.888 3.381 -0.956 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.004 3.933 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 9 7.589 5.603 -0.217 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.231 5.576 -3.389 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.605 7.302 -3.341 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.072 7.796 -0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.941 8.563 -1.501 1.00 0.00 H new ATOM 104 N ASN A 10 7.992 1.463 -2.956 1.00 0.00 N ATOM 105 CA ASN A 10 8.837 0.869 -3.978 1.00 0.00 C ATOM 106 C ASN A 10 10.173 0.460 -3.352 1.00 0.00 C ATOM 107 O ASN A 10 10.661 -0.644 -3.589 1.00 0.00 O ATOM 108 CB ASN A 10 9.126 1.864 -5.102 1.00 0.00 C ATOM 109 CG ASN A 10 10.259 2.817 -4.714 1.00 0.00 C ATOM 110 OD1 ASN A 10 11.416 2.443 -4.626 1.00 0.00 O ATOM 111 ND2 ASN A 10 9.861 4.065 -4.488 1.00 0.00 N ATOM 0 H ASN A 10 8.485 2.051 -2.283 1.00 0.00 H new ATOM 0 HA ASN A 10 8.314 0.005 -4.389 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.395 1.324 -6.010 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.226 2.436 -5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.541 4.777 -4.223 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.875 4.310 -4.580 1.00 0.00 H new ATOM 117 N CYS A 11 10.726 1.374 -2.568 1.00 0.00 N ATOM 118 CA CYS A 11 11.996 1.122 -1.908 1.00 0.00 C ATOM 119 C CYS A 11 12.368 2.364 -1.095 1.00 0.00 C ATOM 120 O CYS A 11 13.536 2.744 -1.035 1.00 0.00 O ATOM 121 CB CYS A 11 13.090 0.747 -2.909 1.00 0.00 C ATOM 122 SG CYS A 11 14.528 -0.123 -2.186 1.00 0.00 S ATOM 0 H CYS A 11 10.319 2.289 -2.375 1.00 0.00 H new ATOM 0 HA CYS A 11 11.898 0.266 -1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.653 0.116 -3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.441 1.655 -3.399 1.00 0.00 H new ATOM 126 N LYS A 12 11.353 2.961 -0.488 1.00 0.00 N ATOM 127 CA LYS A 12 11.558 4.151 0.320 1.00 0.00 C ATOM 128 C LYS A 12 10.294 4.435 1.132 1.00 0.00 C ATOM 129 O LYS A 12 9.620 5.440 0.908 1.00 0.00 O ATOM 130 CB LYS A 12 12.002 5.323 -0.558 1.00 0.00 C ATOM 131 CG LYS A 12 12.784 6.354 0.258 1.00 0.00 C ATOM 132 CD LYS A 12 14.254 5.952 0.387 1.00 0.00 C ATOM 133 CE LYS A 12 15.092 6.572 -0.732 1.00 0.00 C ATOM 134 NZ LYS A 12 16.286 5.742 -1.008 1.00 0.00 N ATOM 0 H LYS A 12 10.385 2.642 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 12 12.366 3.993 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.622 4.955 -1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.129 5.796 -1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.711 7.331 -0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.341 6.450 1.249 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.639 6.273 1.355 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.342 4.866 0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.490 6.665 -1.636 1.00 0.00 H new ATOM 0 HE3 LYS A 12 15.399 7.579 -0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.843 6.178 -1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 16.868 5.675 -0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.987 4.789 -1.299 1.00 0.00 H new ATOM 143 N PHE A 13 10.010 3.533 2.061 1.00 0.00 N ATOM 144 CA PHE A 13 8.838 3.675 2.908 1.00 0.00 C ATOM 145 C PHE A 13 8.126 5.001 2.641 1.00 0.00 C ATOM 146 O PHE A 13 8.688 6.070 2.876 1.00 0.00 O ATOM 147 CB PHE A 13 9.330 3.656 4.357 1.00 0.00 C ATOM 148 CG PHE A 13 8.215 3.812 5.394 1.00 0.00 C ATOM 149 CD1 PHE A 13 6.929 3.528 5.057 1.00 0.00 C ATOM 150 CD2 PHE A 13 8.512 4.236 6.651 1.00 0.00 C ATOM 151 CE1 PHE A 13 5.895 3.672 6.020 1.00 0.00 C ATOM 152 CE2 PHE A 13 7.478 4.382 7.614 1.00 0.00 C ATOM 153 CZ PHE A 13 6.191 4.097 7.277 1.00 0.00 C ATOM 0 H PHE A 13 10.571 2.702 2.245 1.00 0.00 H new ATOM 0 HA PHE A 13 8.133 2.869 2.707 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.854 2.718 4.540 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.055 4.458 4.494 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.694 3.193 4.058 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.534 4.462 6.917 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.874 3.444 5.754 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.713 4.719 8.613 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.404 4.208 8.008 1.00 0.00 H new ATOM 162 N LEU A 14 6.899 4.890 2.154 1.00 0.00 N ATOM 163 CA LEU A 14 6.103 6.068 1.853 1.00 0.00 C ATOM 164 C LEU A 14 5.698 6.753 3.160 1.00 0.00 C ATOM 165 O LEU A 14 6.255 7.788 3.521 1.00 0.00 O ATOM 166 CB LEU A 14 4.916 5.699 0.959 1.00 0.00 C ATOM 167 CG LEU A 14 4.514 6.744 -0.084 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.180 8.081 0.579 1.00 0.00 C ATOM 169 CD2 LEU A 14 5.593 6.890 -1.158 1.00 0.00 C ATOM 0 H LEU A 14 6.436 4.002 1.960 1.00 0.00 H new ATOM 0 HA LEU A 14 6.690 6.788 1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.151 4.769 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.054 5.500 1.596 1.00 0.00 H new ATOM 0 HG LEU A 14 3.609 6.398 -0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.898 8.805 -0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.352 7.945 1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.052 8.446 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.282 7.639 -1.887 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.529 7.202 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.738 5.934 -1.660 1.00 0.00 H new ATOM 180 N LYS A 15 4.730 6.147 3.833 1.00 0.00 N ATOM 181 CA LYS A 15 4.244 6.686 5.092 1.00 0.00 C ATOM 182 C LYS A 15 2.978 5.933 5.509 1.00 0.00 C ATOM 183 O LYS A 15 1.882 6.258 5.058 1.00 0.00 O ATOM 184 CB LYS A 15 4.052 8.200 4.989 1.00 0.00 C ATOM 185 CG LYS A 15 3.261 8.569 3.732 1.00 0.00 C ATOM 186 CD LYS A 15 2.477 9.866 3.939 1.00 0.00 C ATOM 187 CE LYS A 15 1.061 9.576 4.443 1.00 0.00 C ATOM 188 NZ LYS A 15 0.315 10.838 4.645 1.00 0.00 N ATOM 0 H LYS A 15 4.270 5.289 3.530 1.00 0.00 H new ATOM 0 HA LYS A 15 4.981 6.535 5.881 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.528 8.565 5.873 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.024 8.693 4.969 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.943 8.683 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.574 7.761 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.999 10.500 4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.427 10.419 3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.535 8.946 3.725 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.108 9.021 5.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.644 10.624 4.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.810 11.425 5.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.254 11.353 3.744 1.00 0.00 H new ATOM 197 N GLU A 16 3.174 4.941 6.365 1.00 0.00 N ATOM 198 CA GLU A 16 2.062 4.140 6.848 1.00 0.00 C ATOM 199 C GLU A 16 0.732 4.772 6.433 1.00 0.00 C ATOM 200 O GLU A 16 0.146 5.545 7.190 1.00 0.00 O ATOM 201 CB GLU A 16 2.135 3.960 8.365 1.00 0.00 C ATOM 202 CG GLU A 16 2.973 2.734 8.733 1.00 0.00 C ATOM 203 CD GLU A 16 2.822 2.390 10.217 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.813 2.406 10.961 1.00 0.00 O ATOM 205 OE2 GLU A 16 1.621 2.102 10.589 1.00 0.00 O ATOM 0 H GLU A 16 4.086 4.674 6.736 1.00 0.00 H new ATOM 0 HA GLU A 16 2.128 3.151 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.568 4.851 8.820 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.129 3.852 8.771 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.665 1.883 8.126 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.022 2.925 8.505 1.00 0.00 H new ATOM 211 N GLY A 17 0.295 4.421 5.232 1.00 0.00 N ATOM 212 CA GLY A 17 -0.955 4.945 4.709 1.00 0.00 C ATOM 213 C GLY A 17 -0.865 5.169 3.198 1.00 0.00 C ATOM 214 O GLY A 17 -0.981 6.299 2.726 1.00 0.00 O ATOM 0 H GLY A 17 0.784 3.781 4.607 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.766 4.250 4.930 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.196 5.885 5.206 1.00 0.00 H new ATOM 218 N THR A 18 -0.658 4.074 2.481 1.00 0.00 N ATOM 219 CA THR A 18 -0.550 4.137 1.033 1.00 0.00 C ATOM 220 C THR A 18 -1.269 2.947 0.393 1.00 0.00 C ATOM 221 O THR A 18 -0.686 1.875 0.240 1.00 0.00 O ATOM 222 CB THR A 18 0.934 4.217 0.672 1.00 0.00 C ATOM 223 OG1 THR A 18 1.604 4.079 1.922 1.00 0.00 O ATOM 224 CG2 THR A 18 1.344 5.606 0.181 1.00 0.00 C ATOM 0 H THR A 18 -0.562 3.138 2.876 1.00 0.00 H new ATOM 0 HA THR A 18 -1.043 5.025 0.638 1.00 0.00 H new ATOM 0 HB THR A 18 1.160 3.479 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.017 4.933 2.168 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.407 5.607 -0.061 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.769 5.862 -0.709 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.149 6.340 0.963 1.00 0.00 H new ATOM 232 N ILE A 19 -2.524 3.177 0.037 1.00 0.00 N ATOM 233 CA ILE A 19 -3.328 2.138 -0.583 1.00 0.00 C ATOM 234 C ILE A 19 -2.529 1.488 -1.715 1.00 0.00 C ATOM 235 O ILE A 19 -1.464 1.978 -2.088 1.00 0.00 O ATOM 236 CB ILE A 19 -4.681 2.699 -1.027 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.774 1.634 -0.933 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.588 3.303 -2.430 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.636 1.619 -2.197 1.00 0.00 C ATOM 0 H ILE A 19 -3.004 4.068 0.166 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.557 1.353 0.138 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.958 3.504 -0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.320 0.654 -0.787 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.401 1.828 -0.063 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.562 3.695 -2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.857 4.111 -2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.279 2.534 -3.138 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.405 0.853 -2.104 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.108 2.593 -2.327 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.010 1.401 -3.062 1.00 0.00 H new ATOM 250 N CYS A 20 -3.075 0.396 -2.230 1.00 0.00 N ATOM 251 CA CYS A 20 -2.427 -0.325 -3.313 1.00 0.00 C ATOM 252 C CYS A 20 -3.348 -0.288 -4.533 1.00 0.00 C ATOM 253 O CYS A 20 -2.877 -0.273 -5.669 1.00 0.00 O ATOM 254 CB CYS A 20 -2.075 -1.757 -2.906 1.00 0.00 C ATOM 255 SG CYS A 20 -0.894 -2.603 -4.019 1.00 0.00 S ATOM 0 H CYS A 20 -3.958 -0.007 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.481 0.156 -3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.657 -1.741 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.993 -2.343 -2.860 1.00 0.00 H new ATOM 259 N LYS A 21 -4.644 -0.274 -4.258 1.00 0.00 N ATOM 260 CA LYS A 21 -5.634 -0.239 -5.320 1.00 0.00 C ATOM 261 C LYS A 21 -6.967 0.255 -4.753 1.00 0.00 C ATOM 262 O LYS A 21 -7.643 -0.470 -4.024 1.00 0.00 O ATOM 263 CB LYS A 21 -5.727 -1.601 -6.011 1.00 0.00 C ATOM 264 CG LYS A 21 -4.494 -1.863 -6.877 1.00 0.00 C ATOM 265 CD LYS A 21 -4.698 -1.332 -8.297 1.00 0.00 C ATOM 266 CE LYS A 21 -3.402 -1.417 -9.106 1.00 0.00 C ATOM 267 NZ LYS A 21 -3.406 -0.418 -10.197 1.00 0.00 N ATOM 0 H LYS A 21 -5.031 -0.286 -3.314 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.336 0.467 -6.095 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.823 -2.387 -5.262 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.624 -1.639 -6.629 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.622 -1.386 -6.429 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.290 -2.933 -6.911 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.480 -1.906 -8.795 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.038 -0.297 -8.257 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.546 -1.247 -8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.291 -2.418 -9.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.519 -0.489 -10.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.211 -0.598 -10.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.490 0.537 -9.793 1.00 0.00 H new ATOM 276 N ARG A 22 -7.304 1.487 -5.108 1.00 0.00 N ATOM 277 CA ARG A 22 -8.543 2.086 -4.643 1.00 0.00 C ATOM 278 C ARG A 22 -9.719 1.139 -4.894 1.00 0.00 C ATOM 279 O ARG A 22 -10.311 1.150 -5.973 1.00 0.00 O ATOM 280 CB ARG A 22 -8.810 3.417 -5.350 1.00 0.00 C ATOM 281 CG ARG A 22 -10.311 3.700 -5.436 1.00 0.00 C ATOM 282 CD ARG A 22 -10.928 3.821 -4.041 1.00 0.00 C ATOM 283 NE ARG A 22 -10.126 4.749 -3.213 1.00 0.00 N ATOM 284 CZ ARG A 22 -10.165 6.093 -3.330 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.968 6.679 -4.243 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.406 6.828 -2.536 1.00 0.00 N ATOM 0 H ARG A 22 -6.741 2.086 -5.712 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.441 2.269 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.314 4.225 -4.812 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.383 3.393 -6.352 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.479 4.622 -5.993 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.804 2.900 -5.987 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.953 4.182 -4.118 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.970 2.841 -3.566 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.505 4.348 -2.510 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.552 6.105 -4.852 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.991 7.695 -4.324 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.802 6.378 -1.848 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.424 7.845 -2.612 1.00 0.00 H new ATOM 296 N ALA A 23 -10.020 0.341 -3.880 1.00 0.00 N ATOM 297 CA ALA A 23 -11.114 -0.611 -3.977 1.00 0.00 C ATOM 298 C ALA A 23 -12.443 0.126 -3.803 1.00 0.00 C ATOM 299 O ALA A 23 -12.694 1.128 -4.472 1.00 0.00 O ATOM 300 CB ALA A 23 -10.921 -1.718 -2.940 1.00 0.00 C ATOM 0 H ALA A 23 -9.526 0.334 -2.988 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.126 -1.083 -4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.741 -2.432 -3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.977 -2.230 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.907 -1.282 -1.941 1.00 0.00 H new ATOM 306 N ARG A 24 -13.261 -0.397 -2.901 1.00 0.00 N ATOM 307 CA ARG A 24 -14.557 0.200 -2.630 1.00 0.00 C ATOM 308 C ARG A 24 -14.466 1.725 -2.702 1.00 0.00 C ATOM 309 O ARG A 24 -15.170 2.356 -3.488 1.00 0.00 O ATOM 310 CB ARG A 24 -15.074 -0.209 -1.249 1.00 0.00 C ATOM 311 CG ARG A 24 -14.021 0.051 -0.171 1.00 0.00 C ATOM 312 CD ARG A 24 -14.367 1.300 0.643 1.00 0.00 C ATOM 313 NE ARG A 24 -13.167 1.788 1.357 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.153 2.146 2.658 1.00 0.00 C ATOM 315 NH1 ARG A 24 -14.278 2.073 3.402 1.00 0.00 N ATOM 316 NH2 ARG A 24 -12.022 2.569 3.194 1.00 0.00 N ATOM 0 H ARG A 24 -13.051 -1.228 -2.348 1.00 0.00 H new ATOM 0 HA ARG A 24 -15.252 -0.161 -3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.982 0.347 -1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.341 -1.266 -1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.953 -0.812 0.491 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.043 0.175 -0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.750 2.079 -0.016 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.157 1.071 1.358 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.295 1.858 0.833 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.147 1.745 2.981 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.258 2.346 4.385 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.177 2.621 2.626 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.994 2.843 4.176 1.00 0.00 H new ATOM 326 N GLY A 25 -13.592 2.273 -1.870 1.00 0.00 N ATOM 327 CA GLY A 25 -13.399 3.712 -1.828 1.00 0.00 C ATOM 328 C GLY A 25 -12.546 4.118 -0.625 1.00 0.00 C ATOM 329 O GLY A 25 -12.990 4.017 0.518 1.00 0.00 O ATOM 0 H GLY A 25 -13.010 1.746 -1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.918 4.045 -2.748 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.367 4.211 -1.776 1.00 0.00 H new ATOM 333 N ASP A 26 -11.336 4.566 -0.923 1.00 0.00 N ATOM 334 CA ASP A 26 -10.416 4.987 0.120 1.00 0.00 C ATOM 335 C ASP A 26 -9.002 4.523 -0.235 1.00 0.00 C ATOM 336 O ASP A 26 -8.443 3.654 0.433 1.00 0.00 O ATOM 337 CB ASP A 26 -10.792 4.369 1.468 1.00 0.00 C ATOM 338 CG ASP A 26 -9.658 4.318 2.495 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.032 3.269 2.704 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.424 5.432 3.103 1.00 0.00 O ATOM 0 H ASP A 26 -10.971 4.647 -1.872 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.465 6.073 0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.621 4.936 1.892 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.154 3.355 1.298 1.00 0.00 H new ATOM 345 N ASP A 27 -8.463 5.121 -1.287 1.00 0.00 N ATOM 346 CA ASP A 27 -7.125 4.780 -1.739 1.00 0.00 C ATOM 347 C ASP A 27 -6.148 5.872 -1.299 1.00 0.00 C ATOM 348 O ASP A 27 -6.564 6.960 -0.905 1.00 0.00 O ATOM 349 CB ASP A 27 -7.068 4.681 -3.264 1.00 0.00 C ATOM 350 CG ASP A 27 -5.895 5.416 -3.917 1.00 0.00 C ATOM 351 OD1 ASP A 27 -5.053 4.806 -4.591 1.00 0.00 O ATOM 352 OD2 ASP A 27 -5.865 6.689 -3.707 1.00 0.00 O ATOM 0 H ASP A 27 -8.929 5.840 -1.840 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.858 3.817 -1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.018 3.628 -3.543 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.998 5.076 -3.674 1.00 0.00 H new ATOM 357 N MET A 28 -4.868 5.543 -1.379 1.00 0.00 N ATOM 358 CA MET A 28 -3.828 6.483 -0.994 1.00 0.00 C ATOM 359 C MET A 28 -2.671 6.461 -1.995 1.00 0.00 C ATOM 360 O MET A 28 -2.394 7.464 -2.651 1.00 0.00 O ATOM 361 CB MET A 28 -3.306 6.124 0.398 1.00 0.00 C ATOM 362 CG MET A 28 -4.428 5.570 1.278 1.00 0.00 C ATOM 363 SD MET A 28 -4.427 6.396 2.860 1.00 0.00 S ATOM 364 CE MET A 28 -5.287 7.898 2.426 1.00 0.00 C ATOM 0 H MET A 28 -4.526 4.639 -1.705 1.00 0.00 H new ATOM 0 HA MET A 28 -4.256 7.486 -0.984 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.508 5.386 0.312 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.874 7.008 0.867 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.390 5.710 0.786 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.295 4.497 1.418 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.374 8.535 3.306 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.730 8.425 1.651 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.282 7.653 2.055 1.00 0.00 H new ATOM 372 N ASP A 29 -2.026 5.307 -2.080 1.00 0.00 N ATOM 373 CA ASP A 29 -0.904 5.141 -2.989 1.00 0.00 C ATOM 374 C ASP A 29 -0.364 3.715 -2.870 1.00 0.00 C ATOM 375 O ASP A 29 -0.842 2.807 -3.549 1.00 0.00 O ATOM 376 CB ASP A 29 0.231 6.107 -2.646 1.00 0.00 C ATOM 377 CG ASP A 29 0.410 7.268 -3.626 1.00 0.00 C ATOM 378 OD1 ASP A 29 0.428 7.073 -4.851 1.00 0.00 O ATOM 379 OD2 ASP A 29 0.540 8.429 -3.080 1.00 0.00 O ATOM 0 H ASP A 29 -2.259 4.477 -1.534 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.256 5.344 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.052 6.515 -1.651 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.164 5.545 -2.597 1.00 0.00 H new ATOM 384 N ASP A 30 0.627 3.562 -2.003 1.00 0.00 N ATOM 385 CA ASP A 30 1.237 2.261 -1.786 1.00 0.00 C ATOM 386 C ASP A 30 1.922 2.246 -0.418 1.00 0.00 C ATOM 387 O ASP A 30 2.985 2.840 -0.245 1.00 0.00 O ATOM 388 CB ASP A 30 2.298 1.967 -2.849 1.00 0.00 C ATOM 389 CG ASP A 30 2.008 2.555 -4.232 1.00 0.00 C ATOM 390 OD1 ASP A 30 1.601 3.719 -4.358 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.220 1.753 -5.220 1.00 0.00 O ATOM 0 H ASP A 30 1.022 4.317 -1.443 1.00 0.00 H new ATOM 0 HA ASP A 30 0.452 1.507 -1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.256 2.352 -2.501 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.405 0.887 -2.945 1.00 0.00 H new ATOM 396 N TYR A 31 1.284 1.560 0.519 1.00 0.00 N ATOM 397 CA TYR A 31 1.818 1.460 1.867 1.00 0.00 C ATOM 398 C TYR A 31 2.268 0.030 2.173 1.00 0.00 C ATOM 399 O TYR A 31 1.993 -0.889 1.403 1.00 0.00 O ATOM 400 CB TYR A 31 0.669 1.832 2.805 1.00 0.00 C ATOM 401 CG TYR A 31 0.256 0.709 3.760 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.564 -0.307 3.315 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.705 0.713 5.065 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.952 -1.365 4.214 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.317 -0.343 5.963 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.492 -1.330 5.493 1.00 0.00 C ATOM 407 OH TYR A 31 -0.859 -2.327 6.342 1.00 0.00 O ATOM 0 H TYR A 31 0.403 1.068 0.372 1.00 0.00 H new ATOM 0 HA TYR A 31 2.683 2.113 1.987 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.960 2.704 3.390 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.195 2.123 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.915 -0.310 2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.348 1.508 5.413 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.593 -2.167 3.879 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.661 -0.351 6.987 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.455 -2.173 7.222 1.00 0.00 H new ATOM 416 N CYS A 32 2.953 -0.113 3.299 1.00 0.00 N ATOM 417 CA CYS A 32 3.444 -1.415 3.715 1.00 0.00 C ATOM 418 C CYS A 32 2.242 -2.343 3.907 1.00 0.00 C ATOM 419 O CYS A 32 1.207 -2.164 3.266 1.00 0.00 O ATOM 420 CB CYS A 32 4.298 -1.319 4.982 1.00 0.00 C ATOM 421 SG CYS A 32 4.056 0.212 5.956 1.00 0.00 S ATOM 0 H CYS A 32 3.179 0.652 3.935 1.00 0.00 H new ATOM 0 HA CYS A 32 4.098 -1.823 2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.077 -2.176 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.349 -1.392 4.702 1.00 0.00 H new ATOM 425 N ASN A 33 2.419 -3.314 4.790 1.00 0.00 N ATOM 426 CA ASN A 33 1.363 -4.270 5.073 1.00 0.00 C ATOM 427 C ASN A 33 1.985 -5.599 5.509 1.00 0.00 C ATOM 428 O ASN A 33 1.506 -6.666 5.130 1.00 0.00 O ATOM 429 CB ASN A 33 0.510 -4.533 3.831 1.00 0.00 C ATOM 430 CG ASN A 33 1.171 -5.571 2.922 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.383 -5.648 2.803 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.309 -6.364 2.290 1.00 0.00 N ATOM 0 H ASN A 33 3.279 -3.459 5.319 1.00 0.00 H new ATOM 0 HA ASN A 33 0.735 -3.853 5.861 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.478 -4.883 4.131 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.365 -3.603 3.281 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.651 -7.090 1.661 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.694 -6.245 2.435 1.00 0.00 H new ATOM 438 N GLY A 34 3.044 -5.488 6.299 1.00 0.00 N ATOM 439 CA GLY A 34 3.737 -6.666 6.789 1.00 0.00 C ATOM 440 C GLY A 34 3.551 -7.849 5.837 1.00 0.00 C ATOM 441 O GLY A 34 2.812 -8.785 6.140 1.00 0.00 O ATOM 0 H GLY A 34 3.438 -4.600 6.611 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.799 -6.447 6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.361 -6.928 7.778 1.00 0.00 H new ATOM 445 N LYS A 35 4.233 -7.768 4.704 1.00 0.00 N ATOM 446 CA LYS A 35 4.152 -8.821 3.705 1.00 0.00 C ATOM 447 C LYS A 35 4.925 -8.392 2.457 1.00 0.00 C ATOM 448 O LYS A 35 5.563 -9.218 1.803 1.00 0.00 O ATOM 449 CB LYS A 35 2.692 -9.186 3.429 1.00 0.00 C ATOM 450 CG LYS A 35 2.582 -10.594 2.841 1.00 0.00 C ATOM 451 CD LYS A 35 1.153 -11.128 2.959 1.00 0.00 C ATOM 452 CE LYS A 35 0.961 -12.378 2.100 1.00 0.00 C ATOM 453 NZ LYS A 35 -0.349 -13.007 2.384 1.00 0.00 N ATOM 0 H LYS A 35 4.844 -6.990 4.455 1.00 0.00 H new ATOM 0 HA LYS A 35 4.620 -9.734 4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.118 -9.128 4.354 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.257 -8.464 2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.883 -10.579 1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.268 -11.263 3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.933 -11.361 4.001 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.447 -10.358 2.649 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.023 -12.114 1.044 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.763 -13.089 2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.463 -13.854 1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.394 -13.277 3.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.111 -12.332 2.172 1.00 0.00 H new ATOM 462 N THR A 36 4.844 -7.103 2.162 1.00 0.00 N ATOM 463 CA THR A 36 5.529 -6.555 1.003 1.00 0.00 C ATOM 464 C THR A 36 5.064 -5.122 0.738 1.00 0.00 C ATOM 465 O THR A 36 3.890 -4.803 0.917 1.00 0.00 O ATOM 466 CB THR A 36 5.290 -7.500 -0.177 1.00 0.00 C ATOM 467 OG1 THR A 36 6.534 -8.174 -0.339 1.00 0.00 O ATOM 468 CG2 THR A 36 5.097 -6.751 -1.497 1.00 0.00 C ATOM 0 H THR A 36 4.314 -6.422 2.706 1.00 0.00 H new ATOM 0 HA THR A 36 6.604 -6.488 1.172 1.00 0.00 H new ATOM 0 HB THR A 36 4.413 -8.115 0.023 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.831 -8.524 0.527 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.931 -7.468 -2.301 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.235 -6.089 -1.417 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.988 -6.161 -1.714 1.00 0.00 H new ATOM 476 N CYS A 37 6.010 -4.297 0.313 1.00 0.00 N ATOM 477 CA CYS A 37 5.713 -2.905 0.022 1.00 0.00 C ATOM 478 C CYS A 37 5.360 -2.790 -1.463 1.00 0.00 C ATOM 479 O CYS A 37 6.207 -2.432 -2.280 1.00 0.00 O ATOM 480 CB CYS A 37 6.874 -1.986 0.405 1.00 0.00 C ATOM 481 SG CYS A 37 8.498 -2.475 -0.280 1.00 0.00 S ATOM 0 H CYS A 37 6.982 -4.566 0.163 1.00 0.00 H new ATOM 0 HA CYS A 37 4.865 -2.578 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.644 -0.975 0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.949 -1.953 1.492 1.00 0.00 H new ATOM 485 N ASP A 38 4.109 -3.101 -1.767 1.00 0.00 N ATOM 486 CA ASP A 38 3.633 -3.037 -3.138 1.00 0.00 C ATOM 487 C ASP A 38 2.401 -2.132 -3.205 1.00 0.00 C ATOM 488 O ASP A 38 1.724 -2.074 -4.230 1.00 0.00 O ATOM 489 CB ASP A 38 3.230 -4.422 -3.646 1.00 0.00 C ATOM 490 CG ASP A 38 2.927 -4.498 -5.144 1.00 0.00 C ATOM 491 OD1 ASP A 38 2.744 -3.469 -5.812 1.00 0.00 O ATOM 492 OD2 ASP A 38 2.880 -5.692 -5.631 1.00 0.00 O ATOM 0 H ASP A 38 3.410 -3.398 -1.087 1.00 0.00 H new ATOM 0 HA ASP A 38 4.441 -2.646 -3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.032 -5.124 -3.417 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.349 -4.753 -3.095 1.00 0.00 H new ATOM 497 N CYS A 39 2.147 -1.448 -2.099 1.00 0.00 N ATOM 498 CA CYS A 39 1.009 -0.550 -2.019 1.00 0.00 C ATOM 499 C CYS A 39 -0.158 -1.307 -1.380 1.00 0.00 C ATOM 500 O CYS A 39 -1.317 -1.065 -1.714 1.00 0.00 O ATOM 501 CB CYS A 39 0.638 0.017 -3.390 1.00 0.00 C ATOM 502 SG CYS A 39 -0.232 -1.153 -4.496 1.00 0.00 S ATOM 0 H CYS A 39 2.711 -1.498 -1.250 1.00 0.00 H new ATOM 0 HA CYS A 39 1.265 0.310 -1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.008 0.895 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.548 0.355 -3.886 1.00 0.00 H new ATOM 506 N PRO A 40 0.199 -2.233 -0.450 1.00 0.00 N ATOM 507 CA PRO A 40 -0.805 -3.028 0.237 1.00 0.00 C ATOM 508 C PRO A 40 -1.533 -2.196 1.294 1.00 0.00 C ATOM 509 O PRO A 40 -1.351 -2.410 2.492 1.00 0.00 O ATOM 510 CB PRO A 40 -0.040 -4.201 0.827 1.00 0.00 C ATOM 511 CG PRO A 40 1.420 -3.781 0.846 1.00 0.00 C ATOM 512 CD PRO A 40 1.561 -2.548 -0.031 1.00 0.00 C ATOM 0 HA PRO A 40 -1.594 -3.378 -0.429 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.393 -4.431 1.832 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.180 -5.100 0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.742 -3.564 1.865 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.054 -4.587 0.476 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.007 -1.720 0.519 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.204 -2.744 -0.889 1.00 0.00 H new ATOM 517 N ARG A 41 -2.342 -1.264 0.814 1.00 0.00 N ATOM 518 CA ARG A 41 -3.098 -0.398 1.702 1.00 0.00 C ATOM 519 C ARG A 41 -4.464 -0.074 1.093 1.00 0.00 C ATOM 520 O ARG A 41 -4.963 1.041 1.238 1.00 0.00 O ATOM 521 CB ARG A 41 -2.346 0.906 1.974 1.00 0.00 C ATOM 522 CG ARG A 41 -3.278 1.963 2.569 1.00 0.00 C ATOM 523 CD ARG A 41 -2.654 2.610 3.807 1.00 0.00 C ATOM 524 NE ARG A 41 -3.334 2.125 5.029 1.00 0.00 N ATOM 525 CZ ARG A 41 -4.622 2.390 5.333 1.00 0.00 C ATOM 526 NH1 ARG A 41 -5.382 3.138 4.505 1.00 0.00 N ATOM 527 NH2 ARG A 41 -5.129 1.906 6.452 1.00 0.00 N ATOM 0 H ARG A 41 -2.491 -1.089 -0.180 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.233 -0.929 2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.520 0.717 2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.912 1.280 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.490 2.728 1.822 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.231 1.505 2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.591 2.374 3.854 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.737 3.695 3.741 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.796 1.555 5.682 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.984 3.508 3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.355 3.333 4.743 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.549 1.341 7.072 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.101 2.097 6.696 1.00 0.00 H new ATOM 537 N ASN A 42 -5.029 -1.069 0.424 1.00 0.00 N ATOM 538 CA ASN A 42 -6.327 -0.903 -0.208 1.00 0.00 C ATOM 539 C ASN A 42 -7.337 -1.839 0.459 1.00 0.00 C ATOM 540 O ASN A 42 -7.853 -2.757 -0.178 1.00 0.00 O ATOM 541 CB ASN A 42 -6.264 -1.257 -1.695 1.00 0.00 C ATOM 542 CG ASN A 42 -5.221 -2.345 -1.956 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.123 -2.231 -1.215 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.401 -3.230 -2.777 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.612 -1.992 0.306 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.626 0.139 -0.098 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -7.243 -1.598 -2.033 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.019 -0.367 -2.274 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.268 -3.259 -3.313 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.684 -3.940 -2.927 1.00 0.00 H new ATOM 550 N PRO A 43 -7.596 -1.568 1.766 1.00 0.00 N ATOM 551 CA PRO A 43 -8.535 -2.375 2.526 1.00 0.00 C ATOM 552 C PRO A 43 -9.979 -2.050 2.135 1.00 0.00 C ATOM 553 O PRO A 43 -10.894 -2.206 2.942 1.00 0.00 O ATOM 554 CB PRO A 43 -8.230 -2.068 3.982 1.00 0.00 C ATOM 555 CG PRO A 43 -7.454 -0.761 3.979 1.00 0.00 C ATOM 556 CD PRO A 43 -7.004 -0.490 2.552 1.00 0.00 C ATOM 0 HA PRO A 43 -8.429 -3.442 2.328 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.148 -1.976 4.562 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.645 -2.868 4.436 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.078 0.055 4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.594 -0.826 4.645 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.347 0.486 2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.917 -0.493 2.472 1.00 0.00 H new ATOM 561 N HIS A 44 -10.138 -1.603 0.898 1.00 0.00 N ATOM 562 CA HIS A 44 -11.454 -1.255 0.391 1.00 0.00 C ATOM 563 C HIS A 44 -12.094 -2.481 -0.262 1.00 0.00 C ATOM 564 O HIS A 44 -11.771 -3.614 0.087 1.00 0.00 O ATOM 565 CB HIS A 44 -11.371 -0.053 -0.553 1.00 0.00 C ATOM 566 CG HIS A 44 -10.071 0.708 -0.467 1.00 0.00 C ATOM 567 ND1 HIS A 44 -9.179 0.552 0.580 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.521 1.630 -1.308 1.00 0.00 C ATOM 569 CE1 HIS A 44 -8.143 1.351 0.369 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.357 2.018 -0.801 1.00 0.00 N ATOM 0 H HIS A 44 -9.377 -1.474 0.232 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.098 -0.951 1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.510 -0.399 -1.577 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -12.193 0.627 -0.331 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -9.299 -0.072 1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.958 1.984 -2.230 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.281 1.456 1.011 1.00 0.00 H new ATOM 577 N LYS A 45 -12.990 -2.211 -1.200 1.00 0.00 N ATOM 578 CA LYS A 45 -13.678 -3.279 -1.906 1.00 0.00 C ATOM 579 C LYS A 45 -13.170 -4.630 -1.399 1.00 0.00 C ATOM 580 O LYS A 45 -13.854 -5.306 -0.631 1.00 0.00 O ATOM 581 CB LYS A 45 -13.539 -3.098 -3.419 1.00 0.00 C ATOM 582 CG LYS A 45 -14.313 -1.868 -3.898 1.00 0.00 C ATOM 583 CD LYS A 45 -14.938 -2.115 -5.272 1.00 0.00 C ATOM 584 CE LYS A 45 -13.859 -2.346 -6.331 1.00 0.00 C ATOM 585 NZ LYS A 45 -14.354 -3.261 -7.384 1.00 0.00 N ATOM 0 H LYS A 45 -13.255 -1.269 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.748 -3.243 -1.701 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.486 -2.994 -3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.909 -3.987 -3.931 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -15.094 -1.622 -3.178 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.644 -1.009 -3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.598 -2.981 -5.225 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.553 -1.261 -5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.568 -1.394 -6.775 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.968 -2.766 -5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.609 -3.407 -8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.610 -4.174 -6.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.191 -2.845 -7.840 1.00 0.00 H new ATOM 594 N GLY A 46 -11.976 -4.984 -1.849 1.00 0.00 N ATOM 595 CA GLY A 46 -11.368 -6.242 -1.450 1.00 0.00 C ATOM 596 C GLY A 46 -10.042 -6.467 -2.180 1.00 0.00 C ATOM 597 O GLY A 46 -9.724 -7.590 -2.566 1.00 0.00 O ATOM 0 H GLY A 46 -11.413 -4.421 -2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.199 -6.243 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.050 -7.064 -1.666 1.00 0.00 H new ATOM 601 N PRO A 47 -9.285 -5.350 -2.352 1.00 0.00 N ATOM 602 CA PRO A 47 -8.001 -5.413 -3.029 1.00 0.00 C ATOM 603 C PRO A 47 -6.936 -6.038 -2.126 1.00 0.00 C ATOM 604 O PRO A 47 -6.781 -7.258 -2.095 1.00 0.00 O ATOM 605 CB PRO A 47 -7.687 -3.977 -3.412 1.00 0.00 C ATOM 606 CG PRO A 47 -8.572 -3.108 -2.534 1.00 0.00 C ATOM 607 CD PRO A 47 -9.631 -4.002 -1.909 1.00 0.00 C ATOM 0 HA PRO A 47 -8.022 -6.051 -3.913 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.633 -3.751 -3.249 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.891 -3.801 -4.468 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.980 -2.619 -1.760 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.038 -2.319 -3.124 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.621 -3.928 -0.822 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.631 -3.721 -2.238 1.00 0.00 H new ATOM 612 N ALA A 48 -6.229 -5.173 -1.413 1.00 0.00 N ATOM 613 CA ALA A 48 -5.183 -5.626 -0.512 1.00 0.00 C ATOM 614 C ALA A 48 -4.009 -6.168 -1.330 1.00 0.00 C ATOM 615 O ALA A 48 -4.204 -6.962 -2.249 1.00 0.00 O ATOM 616 CB ALA A 48 -5.754 -6.668 0.452 1.00 0.00 C ATOM 0 H ALA A 48 -6.360 -4.162 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.810 -4.797 0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.969 -7.007 1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.564 -6.223 1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.137 -7.517 -0.115 1.00 0.00 H new ATOM 622 N THR A 49 -2.818 -5.719 -0.966 1.00 0.00 N ATOM 623 CA THR A 49 -1.614 -6.150 -1.655 1.00 0.00 C ATOM 624 C THR A 49 -0.522 -6.510 -0.645 1.00 0.00 C ATOM 625 O THR A 49 0.407 -7.251 -0.967 1.00 0.00 O ATOM 626 CB THR A 49 -1.201 -5.041 -2.625 1.00 0.00 C ATOM 627 OG1 THR A 49 -2.170 -5.115 -3.668 1.00 0.00 O ATOM 628 CG2 THR A 49 0.125 -5.340 -3.327 1.00 0.00 C ATOM 0 H THR A 49 -2.661 -5.061 -0.203 1.00 0.00 H new ATOM 0 HA THR A 49 -1.792 -7.057 -2.232 1.00 0.00 H new ATOM 0 HB THR A 49 -1.121 -4.098 -2.085 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.234 -4.246 -4.117 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.371 -4.522 -4.004 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.915 -5.446 -2.583 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.035 -6.266 -3.895 1.00 0.00 H new