USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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 10 TYR OH : rot 60:sc= -1.61 USER MOD Set 1.2: A 19 SER OG : rot -117:sc= -0.122 USER MOD Set 2.1: A 5 HIS : no HD1:sc= -0.0249 X(o=-0.05,f=0) USER MOD Set 2.2: A 44 GLN : amide:sc= -0.0248 K(o=-0.05,f=-0.74) USER MOD Single : A 1 LYS N :NH3+ -118:sc= 0.0788 (180deg=-0.0994) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 47:sc= 0.101 USER MOD Single : A 9 THR OG1 : rot 53:sc= -1.04 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -9.9! C(o=-9.9!,f=-8.5!) USER MOD Single : A 25 LYS NZ :NH3+ -139:sc= -0.799 (180deg=-2.11!) USER MOD Single : A 26 ASN : amide:sc= 0.122 X(o=0.12,f=-0.19) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc=-0.00107 (180deg=-0.109) USER MOD Single : A 29 HIS : no HD1:sc= -0.822 K(o=-0.82,f=-0.25) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -4.31! K(o=-4.3!,f=0.72) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -108:sc= 0.878 (180deg=-0.652) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0918 USER MOD Single : A 45 ASN : amide:sc= -0.0119 X(o=-0.012,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.454 -5.141 14.672 1.00 0.00 N ATOM 2 CA LYS A 1 -10.213 -5.345 13.213 1.00 0.00 C ATOM 3 C LYS A 1 -9.551 -4.117 12.581 1.00 0.00 C ATOM 4 O LYS A 1 -9.458 -3.067 13.212 1.00 0.00 O ATOM 5 CB LYS A 1 -11.555 -5.642 12.525 1.00 0.00 C ATOM 6 CG LYS A 1 -12.178 -6.972 12.927 1.00 0.00 C ATOM 7 CD LYS A 1 -13.493 -7.212 12.197 1.00 0.00 C ATOM 8 CE LYS A 1 -14.083 -8.578 12.525 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.377 -8.812 11.813 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.914 -5.845 15.215 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.148 -4.185 14.944 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.468 -5.251 14.875 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.533 -6.186 13.081 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.256 -4.840 12.757 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.407 -5.634 11.445 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.484 -7.783 12.705 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.350 -6.985 14.003 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.206 -6.434 12.468 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.331 -7.135 11.122 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.371 -9.356 12.250 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.241 -8.656 13.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.746 -9.752 12.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.065 -8.084 12.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.222 -8.763 10.786 1.00 0.00 H new ATOM 25 N THR A 2 -9.097 -4.258 11.333 1.00 0.00 N ATOM 26 CA THR A 2 -8.450 -3.153 10.615 1.00 0.00 C ATOM 27 C THR A 2 -8.953 -3.053 9.184 1.00 0.00 C ATOM 28 O THR A 2 -9.511 -4.004 8.637 1.00 0.00 O ATOM 29 CB THR A 2 -6.926 -3.311 10.603 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.313 -2.306 9.808 1.00 0.00 O ATOM 31 CG2 THR A 2 -6.460 -4.655 10.086 1.00 0.00 C ATOM 0 H THR A 2 -9.165 -5.124 10.798 1.00 0.00 H new ATOM 0 HA THR A 2 -8.708 -2.238 11.148 1.00 0.00 H new ATOM 0 HB THR A 2 -6.628 -3.221 11.647 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.695 -1.432 10.033 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.371 -4.695 10.106 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.864 -5.447 10.716 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.809 -4.792 9.063 1.00 0.00 H new ATOM 39 N CYS A 3 -8.735 -1.893 8.584 1.00 0.00 N ATOM 40 CA CYS A 3 -9.150 -1.645 7.204 1.00 0.00 C ATOM 41 C CYS A 3 -7.974 -1.187 6.346 1.00 0.00 C ATOM 42 O CYS A 3 -7.095 -0.462 6.814 1.00 0.00 O ATOM 43 CB CYS A 3 -10.275 -0.607 7.174 1.00 0.00 C ATOM 44 SG CYS A 3 -9.953 0.842 8.198 1.00 0.00 S ATOM 0 H CYS A 3 -8.271 -1.102 9.030 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.520 -2.581 6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.433 -0.285 6.145 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.200 -1.077 7.507 1.00 0.00 H new ATOM 49 N GLU A 4 -7.964 -1.618 5.088 1.00 0.00 N ATOM 50 CA GLU A 4 -6.895 -1.253 4.160 1.00 0.00 C ATOM 51 C GLU A 4 -7.400 -0.271 3.106 1.00 0.00 C ATOM 52 O GLU A 4 -8.582 -0.268 2.755 1.00 0.00 O ATOM 53 CB GLU A 4 -6.313 -2.494 3.470 1.00 0.00 C ATOM 54 CG GLU A 4 -5.614 -3.467 4.413 1.00 0.00 C ATOM 55 CD GLU A 4 -5.009 -4.656 3.685 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.171 -4.443 2.778 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.371 -5.801 4.021 1.00 0.00 O ATOM 0 H GLU A 4 -8.683 -2.220 4.687 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.108 -0.774 4.743 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.117 -3.020 2.955 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.603 -2.172 2.708 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.829 -2.940 4.955 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.328 -3.825 5.154 1.00 0.00 H new ATOM 64 N HIS A 5 -6.491 0.557 2.601 1.00 0.00 N ATOM 65 CA HIS A 5 -6.833 1.544 1.582 1.00 0.00 C ATOM 66 C HIS A 5 -5.800 1.540 0.453 1.00 0.00 C ATOM 67 O HIS A 5 -4.593 1.491 0.706 1.00 0.00 O ATOM 68 CB HIS A 5 -6.924 2.947 2.199 1.00 0.00 C ATOM 69 CG HIS A 5 -7.953 3.078 3.281 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.286 2.783 3.096 1.00 0.00 N ATOM 71 CD2 HIS A 5 -7.839 3.496 4.563 1.00 0.00 C ATOM 72 CE1 HIS A 5 -9.949 3.017 4.216 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.091 3.450 5.121 1.00 0.00 N ATOM 0 H HIS A 5 -5.510 0.564 2.881 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.805 1.276 1.168 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.949 3.216 2.606 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.150 3.664 1.410 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.930 3.808 5.056 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.010 2.878 4.365 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.322 3.709 6.080 1.00 0.00 H new ATOM 82 N LEU A 6 -6.280 1.600 -0.789 1.00 0.00 N ATOM 83 CA LEU A 6 -5.398 1.620 -1.955 1.00 0.00 C ATOM 84 C LEU A 6 -5.026 3.064 -2.293 1.00 0.00 C ATOM 85 O LEU A 6 -5.899 3.918 -2.466 1.00 0.00 O ATOM 86 CB LEU A 6 -6.078 0.912 -3.144 1.00 0.00 C ATOM 87 CG LEU A 6 -5.289 0.844 -4.459 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.978 -0.111 -5.418 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.173 2.212 -5.117 1.00 0.00 C ATOM 0 H LEU A 6 -7.274 1.636 -1.013 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.479 1.079 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.317 -0.107 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.024 1.416 -3.342 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.285 0.490 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.416 -0.158 -6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.024 -1.104 -4.972 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.989 0.243 -5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.608 2.123 -6.045 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.169 2.597 -5.334 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.658 2.897 -4.443 1.00 0.00 H new ATOM 101 N ALA A 7 -3.724 3.332 -2.377 1.00 0.00 N ATOM 102 CA ALA A 7 -3.230 4.676 -2.683 1.00 0.00 C ATOM 103 C ALA A 7 -3.130 4.910 -4.197 1.00 0.00 C ATOM 104 O ALA A 7 -2.418 4.190 -4.901 1.00 0.00 O ATOM 105 CB ALA A 7 -1.886 4.909 -2.000 1.00 0.00 C ATOM 0 H ALA A 7 -2.991 2.637 -2.238 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.948 5.398 -2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.528 5.911 -2.234 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.004 4.809 -0.921 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.165 4.174 -2.356 1.00 0.00 H new ATOM 111 N ASP A 8 -3.867 5.914 -4.684 1.00 0.00 N ATOM 112 CA ASP A 8 -3.904 6.253 -6.115 1.00 0.00 C ATOM 113 C ASP A 8 -2.581 6.819 -6.653 1.00 0.00 C ATOM 114 O ASP A 8 -2.420 6.959 -7.866 1.00 0.00 O ATOM 115 CB ASP A 8 -5.027 7.257 -6.379 1.00 0.00 C ATOM 116 CG ASP A 8 -6.388 6.719 -5.994 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.803 5.690 -6.564 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.035 7.324 -5.116 1.00 0.00 O ATOM 0 H ASP A 8 -4.453 6.513 -4.103 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.083 5.317 -6.645 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.830 8.172 -5.820 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.031 7.523 -7.436 1.00 0.00 H new ATOM 123 N THR A 9 -1.632 7.139 -5.774 1.00 0.00 N ATOM 124 CA THR A 9 -0.348 7.681 -6.223 1.00 0.00 C ATOM 125 C THR A 9 0.752 6.635 -6.092 1.00 0.00 C ATOM 126 O THR A 9 1.717 6.804 -5.344 1.00 0.00 O ATOM 127 CB THR A 9 0.023 8.947 -5.443 1.00 0.00 C ATOM 128 OG1 THR A 9 0.091 8.685 -4.049 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.945 10.091 -5.660 1.00 0.00 C ATOM 0 H THR A 9 -1.724 7.035 -4.763 1.00 0.00 H new ATOM 0 HA THR A 9 -0.450 7.950 -7.274 1.00 0.00 H new ATOM 0 HB THR A 9 0.998 9.245 -5.828 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.681 7.919 -3.888 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.623 10.955 -5.079 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.967 10.353 -6.718 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.942 9.790 -5.340 1.00 0.00 H new ATOM 137 N TYR A 10 0.594 5.557 -6.853 1.00 0.00 N ATOM 138 CA TYR A 10 1.548 4.454 -6.864 1.00 0.00 C ATOM 139 C TYR A 10 2.367 4.491 -8.177 1.00 0.00 C ATOM 140 O TYR A 10 2.263 5.450 -8.944 1.00 0.00 O ATOM 141 CB TYR A 10 0.776 3.127 -6.679 1.00 0.00 C ATOM 142 CG TYR A 10 1.645 1.890 -6.666 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.771 1.809 -5.852 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.359 0.818 -7.499 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.585 0.693 -5.873 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.172 -0.295 -7.530 1.00 0.00 C ATOM 147 CZ TYR A 10 3.280 -0.353 -6.716 1.00 0.00 C ATOM 148 OH TYR A 10 4.096 -1.453 -6.763 1.00 0.00 O ATOM 0 H TYR A 10 -0.200 5.423 -7.480 1.00 0.00 H new ATOM 0 HA TYR A 10 2.259 4.543 -6.043 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.219 3.173 -5.743 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.044 3.033 -7.481 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.012 2.631 -5.194 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.486 0.856 -8.133 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.454 0.641 -5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.940 -1.118 -8.190 1.00 0.00 H new ATOM 0 HH TYR A 10 4.138 -1.867 -5.876 1.00 0.00 H new ATOM 158 N ARG A 11 3.218 3.489 -8.411 1.00 0.00 N ATOM 159 CA ARG A 11 4.081 3.460 -9.585 1.00 0.00 C ATOM 160 C ARG A 11 3.605 2.421 -10.618 1.00 0.00 C ATOM 161 O ARG A 11 4.417 1.808 -11.314 1.00 0.00 O ATOM 162 CB ARG A 11 5.507 3.116 -9.130 1.00 0.00 C ATOM 163 CG ARG A 11 5.880 3.684 -7.761 1.00 0.00 C ATOM 164 CD ARG A 11 7.336 3.389 -7.408 1.00 0.00 C ATOM 165 NE ARG A 11 7.615 1.948 -7.330 1.00 0.00 N ATOM 166 CZ ARG A 11 8.827 1.431 -7.152 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.883 2.216 -7.068 1.00 0.00 N ATOM 168 NH2 ARG A 11 8.980 0.124 -7.075 1.00 0.00 N ATOM 0 H ARG A 11 3.325 2.683 -7.795 1.00 0.00 H new ATOM 0 HA ARG A 11 4.051 4.438 -10.065 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.617 2.032 -9.104 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.213 3.490 -9.871 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.715 4.761 -7.756 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.227 3.258 -6.999 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.987 3.842 -8.156 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.576 3.855 -6.452 1.00 0.00 H new ATOM 0 HE ARG A 11 6.829 1.304 -7.418 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.773 3.228 -7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.809 1.812 -6.931 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.169 -0.490 -7.152 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.909 -0.274 -6.938 1.00 0.00 H new ATOM 182 N GLY A 12 2.286 2.241 -10.725 1.00 0.00 N ATOM 183 CA GLY A 12 1.732 1.291 -11.684 1.00 0.00 C ATOM 184 C GLY A 12 1.703 -0.142 -11.167 1.00 0.00 C ATOM 185 O GLY A 12 0.922 -0.470 -10.275 1.00 0.00 O ATOM 0 H GLY A 12 1.592 2.736 -10.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.718 1.597 -11.943 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.320 1.327 -12.601 1.00 0.00 H new ATOM 189 N VAL A 13 2.553 -0.997 -11.737 1.00 0.00 N ATOM 190 CA VAL A 13 2.626 -2.413 -11.342 1.00 0.00 C ATOM 191 C VAL A 13 3.601 -2.636 -10.175 1.00 0.00 C ATOM 192 O VAL A 13 4.553 -1.874 -9.990 1.00 0.00 O ATOM 193 CB VAL A 13 3.079 -3.295 -12.531 1.00 0.00 C ATOM 194 CG1 VAL A 13 3.158 -4.764 -12.129 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.152 -3.112 -13.725 1.00 0.00 C ATOM 0 H VAL A 13 3.205 -0.737 -12.477 1.00 0.00 H new ATOM 0 HA VAL A 13 1.622 -2.696 -11.025 1.00 0.00 H new ATOM 0 HB VAL A 13 4.079 -2.973 -12.822 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.479 -5.359 -12.984 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.875 -4.881 -11.317 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.177 -5.104 -11.798 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.490 -3.742 -14.548 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.137 -3.395 -13.445 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.164 -2.068 -14.038 1.00 0.00 H new ATOM 205 N CYS A 14 3.375 -3.703 -9.398 1.00 0.00 N ATOM 206 CA CYS A 14 4.268 -4.027 -8.271 1.00 0.00 C ATOM 207 C CYS A 14 5.200 -5.193 -8.599 1.00 0.00 C ATOM 208 O CYS A 14 4.845 -6.097 -9.355 1.00 0.00 O ATOM 209 CB CYS A 14 3.498 -4.349 -6.988 1.00 0.00 C ATOM 210 SG CYS A 14 4.573 -4.996 -5.662 1.00 0.00 S ATOM 0 H CYS A 14 2.596 -4.349 -9.523 1.00 0.00 H new ATOM 0 HA CYS A 14 4.863 -3.129 -8.103 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.996 -3.448 -6.635 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.721 -5.081 -7.210 1.00 0.00 H new ATOM 215 N PHE A 15 6.393 -5.157 -8.004 1.00 0.00 N ATOM 216 CA PHE A 15 7.397 -6.201 -8.203 1.00 0.00 C ATOM 217 C PHE A 15 7.782 -6.851 -6.868 1.00 0.00 C ATOM 218 O PHE A 15 7.744 -8.075 -6.733 1.00 0.00 O ATOM 219 CB PHE A 15 8.643 -5.628 -8.897 1.00 0.00 C ATOM 220 CG PHE A 15 8.365 -5.001 -10.242 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.502 -3.920 -10.362 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.962 -5.501 -11.388 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.244 -3.351 -11.594 1.00 0.00 C ATOM 224 CE2 PHE A 15 8.706 -4.935 -12.624 1.00 0.00 C ATOM 225 CZ PHE A 15 7.847 -3.859 -12.726 1.00 0.00 C ATOM 0 H PHE A 15 6.688 -4.410 -7.376 1.00 0.00 H new ATOM 0 HA PHE A 15 6.963 -6.968 -8.845 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.097 -4.880 -8.246 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.374 -6.426 -9.024 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.026 -3.518 -9.480 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.635 -6.342 -11.315 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.571 -2.510 -11.671 1.00 0.00 H new ATOM 0 HE2 PHE A 15 9.178 -5.335 -13.509 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.647 -3.416 -13.690 1.00 0.00 H new ATOM 235 N THR A 16 8.145 -6.025 -5.881 1.00 0.00 N ATOM 236 CA THR A 16 8.530 -6.525 -4.556 1.00 0.00 C ATOM 237 C THR A 16 7.718 -5.837 -3.456 1.00 0.00 C ATOM 238 O THR A 16 7.260 -4.706 -3.629 1.00 0.00 O ATOM 239 CB THR A 16 10.024 -6.297 -4.317 1.00 0.00 C ATOM 240 OG1 THR A 16 10.316 -4.913 -4.257 1.00 0.00 O ATOM 241 CG2 THR A 16 10.896 -6.895 -5.397 1.00 0.00 C ATOM 0 H THR A 16 8.180 -5.010 -5.974 1.00 0.00 H new ATOM 0 HA THR A 16 8.321 -7.594 -4.524 1.00 0.00 H new ATOM 0 HB THR A 16 10.245 -6.791 -3.371 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.275 -4.788 -4.102 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.944 -6.699 -5.169 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.730 -7.971 -5.444 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.644 -6.447 -6.358 1.00 0.00 H new ATOM 249 N ASN A 17 7.539 -6.523 -2.326 1.00 0.00 N ATOM 250 CA ASN A 17 6.780 -5.982 -1.194 1.00 0.00 C ATOM 251 C ASN A 17 7.293 -4.602 -0.751 1.00 0.00 C ATOM 252 O ASN A 17 6.506 -3.750 -0.329 1.00 0.00 O ATOM 253 CB ASN A 17 6.827 -6.964 -0.020 1.00 0.00 C ATOM 254 CG ASN A 17 6.145 -8.280 -0.342 1.00 0.00 C ATOM 255 OD1 ASN A 17 4.961 -8.309 -0.668 1.00 0.00 O ATOM 256 ND2 ASN A 17 6.886 -9.377 -0.251 1.00 0.00 N ATOM 0 H ASN A 17 7.911 -7.460 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 17 5.750 -5.850 -1.524 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.866 -7.153 0.252 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.348 -6.512 0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.476 -10.288 -0.455 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.866 -9.309 0.023 1.00 0.00 H new ATOM 263 N ALA A 18 8.607 -4.382 -0.855 1.00 0.00 N ATOM 264 CA ALA A 18 9.208 -3.102 -0.471 1.00 0.00 C ATOM 265 C ALA A 18 8.555 -1.932 -1.213 1.00 0.00 C ATOM 266 O ALA A 18 8.456 -0.828 -0.677 1.00 0.00 O ATOM 267 CB ALA A 18 10.712 -3.130 -0.726 1.00 0.00 C ATOM 0 H ALA A 18 9.273 -5.072 -1.201 1.00 0.00 H new ATOM 0 HA ALA A 18 9.034 -2.953 0.595 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.148 -2.174 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.166 -3.928 -0.138 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.898 -3.308 -1.785 1.00 0.00 H new ATOM 273 N SER A 19 8.100 -2.185 -2.441 1.00 0.00 N ATOM 274 CA SER A 19 7.439 -1.162 -3.255 1.00 0.00 C ATOM 275 C SER A 19 6.319 -0.479 -2.469 1.00 0.00 C ATOM 276 O SER A 19 6.448 0.677 -2.056 1.00 0.00 O ATOM 277 CB SER A 19 6.866 -1.800 -4.522 1.00 0.00 C ATOM 278 OG SER A 19 5.922 -2.809 -4.193 1.00 0.00 O ATOM 0 H SER A 19 8.178 -3.094 -2.896 1.00 0.00 H new ATOM 0 HA SER A 19 8.178 -0.408 -3.527 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.390 -1.036 -5.137 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.673 -2.230 -5.116 1.00 0.00 H new ATOM 0 HG SER A 19 6.246 -3.677 -4.513 1.00 0.00 H new ATOM 284 N CYS A 20 5.219 -1.208 -2.270 1.00 0.00 N ATOM 285 CA CYS A 20 4.063 -0.701 -1.537 1.00 0.00 C ATOM 286 C CYS A 20 4.444 -0.175 -0.155 1.00 0.00 C ATOM 287 O CYS A 20 3.922 0.857 0.270 1.00 0.00 O ATOM 288 CB CYS A 20 3.004 -1.792 -1.388 1.00 0.00 C ATOM 289 SG CYS A 20 2.187 -2.279 -2.944 1.00 0.00 S ATOM 0 H CYS A 20 5.107 -2.162 -2.612 1.00 0.00 H new ATOM 0 HA CYS A 20 3.660 0.129 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.470 -2.673 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.244 -1.448 -0.687 1.00 0.00 H new ATOM 294 N ASP A 21 5.327 -0.884 0.557 1.00 0.00 N ATOM 295 CA ASP A 21 5.722 -0.452 1.900 1.00 0.00 C ATOM 296 C ASP A 21 6.256 0.987 1.866 1.00 0.00 C ATOM 297 O ASP A 21 5.634 1.893 2.436 1.00 0.00 O ATOM 298 CB ASP A 21 6.749 -1.407 2.509 1.00 0.00 C ATOM 299 CG ASP A 21 6.866 -1.211 4.006 1.00 0.00 C ATOM 300 OD1 ASP A 21 5.831 -1.338 4.698 1.00 0.00 O ATOM 301 OD2 ASP A 21 7.981 -0.921 4.492 1.00 0.00 O ATOM 0 H ASP A 21 5.773 -1.742 0.233 1.00 0.00 H new ATOM 0 HA ASP A 21 4.838 -0.473 2.537 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.461 -2.437 2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.721 -1.245 2.042 1.00 0.00 H new ATOM 306 N ASP A 22 7.377 1.207 1.159 1.00 0.00 N ATOM 307 CA ASP A 22 7.939 2.559 1.014 1.00 0.00 C ATOM 308 C ASP A 22 6.826 3.507 0.601 1.00 0.00 C ATOM 309 O ASP A 22 6.516 4.487 1.287 1.00 0.00 O ATOM 310 CB ASP A 22 9.049 2.561 -0.049 1.00 0.00 C ATOM 311 CG ASP A 22 9.532 3.955 -0.413 1.00 0.00 C ATOM 312 OD1 ASP A 22 8.734 4.737 -0.975 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.703 4.270 -0.130 1.00 0.00 O ATOM 0 H ASP A 22 7.906 0.475 0.684 1.00 0.00 H new ATOM 0 HA ASP A 22 8.369 2.881 1.962 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.893 1.976 0.316 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.682 2.065 -0.948 1.00 0.00 H new ATOM 318 N HIS A 23 6.214 3.160 -0.521 1.00 0.00 N ATOM 319 CA HIS A 23 5.096 3.902 -1.080 1.00 0.00 C ATOM 320 C HIS A 23 4.121 4.308 0.015 1.00 0.00 C ATOM 321 O HIS A 23 3.921 5.495 0.261 1.00 0.00 O ATOM 322 CB HIS A 23 4.431 3.020 -2.139 1.00 0.00 C ATOM 323 CG HIS A 23 3.112 3.505 -2.642 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.842 4.812 -2.927 1.00 0.00 N ATOM 325 CD2 HIS A 23 1.986 2.826 -2.913 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.589 4.924 -3.335 1.00 0.00 C ATOM 327 NE2 HIS A 23 1.048 3.727 -3.335 1.00 0.00 N ATOM 0 H HIS A 23 6.483 2.346 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 23 5.441 4.826 -1.544 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.110 2.924 -2.986 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.297 2.021 -1.723 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.846 1.760 -2.815 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.096 5.842 -3.619 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.089 3.507 -3.605 1.00 0.00 H new ATOM 336 N CYS A 24 3.544 3.321 0.687 1.00 0.00 N ATOM 337 CA CYS A 24 2.615 3.583 1.783 1.00 0.00 C ATOM 338 C CYS A 24 3.205 4.558 2.800 1.00 0.00 C ATOM 339 O CYS A 24 2.619 5.606 3.067 1.00 0.00 O ATOM 340 CB CYS A 24 2.220 2.284 2.481 1.00 0.00 C ATOM 341 SG CYS A 24 0.952 1.320 1.601 1.00 0.00 S ATOM 0 H CYS A 24 3.701 2.332 0.494 1.00 0.00 H new ATOM 0 HA CYS A 24 1.725 4.040 1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.109 1.666 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.853 2.519 3.480 1.00 0.00 H new ATOM 346 N LYS A 25 4.361 4.213 3.365 1.00 0.00 N ATOM 347 CA LYS A 25 5.022 5.070 4.356 1.00 0.00 C ATOM 348 C LYS A 25 5.222 6.499 3.853 1.00 0.00 C ATOM 349 O LYS A 25 4.973 7.460 4.583 1.00 0.00 O ATOM 350 CB LYS A 25 6.374 4.478 4.768 1.00 0.00 C ATOM 351 CG LYS A 25 6.261 3.221 5.612 1.00 0.00 C ATOM 352 CD LYS A 25 7.634 2.711 6.033 1.00 0.00 C ATOM 353 CE LYS A 25 7.534 1.570 7.034 1.00 0.00 C ATOM 354 NZ LYS A 25 6.767 0.411 6.497 1.00 0.00 N ATOM 0 H LYS A 25 4.861 3.349 3.156 1.00 0.00 H new ATOM 0 HA LYS A 25 4.360 5.111 5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.949 4.251 3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.934 5.229 5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.660 3.428 6.498 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.741 2.447 5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.182 2.374 5.153 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.206 3.529 6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.537 1.243 7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.054 1.930 7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.148 0.030 7.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.188 0.721 5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.428 -0.328 6.184 1.00 0.00 H new ATOM 368 N ASN A 26 5.696 6.636 2.619 1.00 0.00 N ATOM 369 CA ASN A 26 5.963 7.952 2.037 1.00 0.00 C ATOM 370 C ASN A 26 4.715 8.639 1.464 1.00 0.00 C ATOM 371 O ASN A 26 4.620 9.865 1.499 1.00 0.00 O ATOM 372 CB ASN A 26 7.053 7.823 0.972 1.00 0.00 C ATOM 373 CG ASN A 26 8.400 7.556 1.573 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.865 8.279 2.450 1.00 0.00 O ATOM 375 ND2 ASN A 26 9.047 6.542 1.078 1.00 0.00 N ATOM 0 H ASN A 26 5.904 5.853 2.000 1.00 0.00 H new ATOM 0 HA ASN A 26 6.303 8.598 2.846 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.796 7.015 0.287 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.094 8.739 0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.982 6.319 1.418 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.619 5.970 0.350 1.00 0.00 H new ATOM 382 N LYS A 27 3.765 7.868 0.935 1.00 0.00 N ATOM 383 CA LYS A 27 2.541 8.446 0.361 1.00 0.00 C ATOM 384 C LYS A 27 1.458 8.682 1.412 1.00 0.00 C ATOM 385 O LYS A 27 0.895 9.773 1.493 1.00 0.00 O ATOM 386 CB LYS A 27 2.003 7.555 -0.763 1.00 0.00 C ATOM 387 CG LYS A 27 2.830 7.627 -2.032 1.00 0.00 C ATOM 388 CD LYS A 27 2.823 9.037 -2.613 1.00 0.00 C ATOM 389 CE LYS A 27 3.665 9.143 -3.876 1.00 0.00 C ATOM 390 NZ LYS A 27 5.110 8.894 -3.601 1.00 0.00 N ATOM 0 H LYS A 27 3.814 6.850 0.890 1.00 0.00 H new ATOM 0 HA LYS A 27 2.811 9.419 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.972 6.522 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.977 7.846 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.855 7.323 -1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.435 6.926 -2.767 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.797 9.331 -2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.200 9.737 -1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.306 8.425 -4.613 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.544 10.135 -4.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.671 9.139 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.416 9.479 -2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.252 7.890 -3.371 1.00 0.00 H new ATOM 404 N ALA A 28 1.177 7.668 2.222 1.00 0.00 N ATOM 405 CA ALA A 28 0.168 7.781 3.269 1.00 0.00 C ATOM 406 C ALA A 28 0.737 7.326 4.607 1.00 0.00 C ATOM 407 O ALA A 28 0.576 6.174 4.985 1.00 0.00 O ATOM 408 CB ALA A 28 -1.078 6.983 2.903 1.00 0.00 C ATOM 0 H ALA A 28 1.634 6.757 2.174 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.120 8.828 3.362 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.819 7.080 3.697 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.494 7.365 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.814 5.933 2.780 1.00 0.00 H new ATOM 414 N HIS A 29 1.427 8.258 5.273 1.00 0.00 N ATOM 415 CA HIS A 29 2.094 8.062 6.572 1.00 0.00 C ATOM 416 C HIS A 29 1.392 7.046 7.484 1.00 0.00 C ATOM 417 O HIS A 29 0.778 7.402 8.492 1.00 0.00 O ATOM 418 CB HIS A 29 2.219 9.411 7.291 1.00 0.00 C ATOM 419 CG HIS A 29 3.029 9.366 8.549 1.00 0.00 C ATOM 420 ND1 HIS A 29 3.296 10.481 9.312 1.00 0.00 N ATOM 421 CD2 HIS A 29 3.623 8.332 9.178 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.025 10.134 10.357 1.00 0.00 C ATOM 423 NE2 HIS A 29 4.238 8.833 10.300 1.00 0.00 N ATOM 0 H HIS A 29 1.543 9.205 4.912 1.00 0.00 H new ATOM 0 HA HIS A 29 3.078 7.645 6.357 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.669 10.133 6.609 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.220 9.777 7.529 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.617 7.300 8.859 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.385 10.801 11.126 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.772 8.289 10.978 1.00 0.00 H new ATOM 432 N LEU A 30 1.521 5.788 7.119 1.00 0.00 N ATOM 433 CA LEU A 30 0.947 4.674 7.880 1.00 0.00 C ATOM 434 C LEU A 30 2.057 3.720 8.343 1.00 0.00 C ATOM 435 O LEU A 30 3.241 4.050 8.246 1.00 0.00 O ATOM 436 CB LEU A 30 -0.122 3.930 7.057 1.00 0.00 C ATOM 437 CG LEU A 30 -1.554 4.484 7.152 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.066 4.419 8.582 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.632 5.909 6.633 1.00 0.00 C ATOM 0 H LEU A 30 2.028 5.497 6.283 1.00 0.00 H new ATOM 0 HA LEU A 30 0.453 5.079 8.763 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.182 3.941 6.010 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.135 2.887 7.374 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.188 3.858 6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.080 4.816 8.624 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.068 3.383 8.921 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.418 5.011 9.228 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.657 6.270 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.974 6.548 7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.320 5.933 5.589 1.00 0.00 H new ATOM 451 N ILE A 31 1.682 2.557 8.874 1.00 0.00 N ATOM 452 CA ILE A 31 2.662 1.600 9.377 1.00 0.00 C ATOM 453 C ILE A 31 3.258 0.691 8.287 1.00 0.00 C ATOM 454 O ILE A 31 4.483 0.547 8.205 1.00 0.00 O ATOM 455 CB ILE A 31 2.070 0.753 10.521 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.843 -0.022 10.056 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.718 1.638 11.707 1.00 0.00 C ATOM 458 CD1 ILE A 31 0.237 -0.900 11.132 1.00 0.00 C ATOM 0 H ILE A 31 0.711 2.257 8.966 1.00 0.00 H new ATOM 0 HA ILE A 31 3.488 2.198 9.761 1.00 0.00 H new ATOM 0 HB ILE A 31 2.826 0.032 10.831 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.089 0.683 9.707 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.117 -0.643 9.204 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.301 1.026 12.507 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.616 2.140 12.065 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.984 2.383 11.400 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.632 -1.421 10.730 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.975 -1.629 11.465 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.069 -0.282 11.976 1.00 0.00 H new ATOM 470 N SER A 32 2.414 0.065 7.460 1.00 0.00 N ATOM 471 CA SER A 32 2.921 -0.837 6.410 1.00 0.00 C ATOM 472 C SER A 32 2.110 -0.770 5.108 1.00 0.00 C ATOM 473 O SER A 32 1.048 -0.145 5.044 1.00 0.00 O ATOM 474 CB SER A 32 2.941 -2.277 6.932 1.00 0.00 C ATOM 475 OG SER A 32 3.810 -2.401 8.047 1.00 0.00 O ATOM 0 H SER A 32 1.399 0.160 7.491 1.00 0.00 H new ATOM 0 HA SER A 32 3.930 -0.503 6.169 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.933 -2.579 7.217 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.263 -2.951 6.138 1.00 0.00 H new ATOM 0 HG SER A 32 3.805 -3.328 8.364 1.00 0.00 H new ATOM 481 N GLY A 33 2.636 -1.435 4.072 1.00 0.00 N ATOM 482 CA GLY A 33 1.982 -1.473 2.766 1.00 0.00 C ATOM 483 C GLY A 33 2.312 -2.748 2.003 1.00 0.00 C ATOM 484 O GLY A 33 3.483 -3.071 1.811 1.00 0.00 O ATOM 0 H GLY A 33 3.513 -1.953 4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.903 -1.398 2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.292 -0.608 2.179 1.00 0.00 H new ATOM 488 N THR A 34 1.284 -3.480 1.577 1.00 0.00 N ATOM 489 CA THR A 34 1.490 -4.739 0.851 1.00 0.00 C ATOM 490 C THR A 34 1.021 -4.650 -0.600 1.00 0.00 C ATOM 491 O THR A 34 0.158 -3.837 -0.941 1.00 0.00 O ATOM 492 CB THR A 34 0.752 -5.880 1.563 1.00 0.00 C ATOM 493 OG1 THR A 34 1.185 -5.994 2.907 1.00 0.00 O ATOM 494 CG2 THR A 34 0.953 -7.234 0.913 1.00 0.00 C ATOM 0 H THR A 34 0.306 -3.228 1.719 1.00 0.00 H new ATOM 0 HA THR A 34 2.562 -4.938 0.841 1.00 0.00 H new ATOM 0 HB THR A 34 -0.304 -5.616 1.499 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.702 -6.726 3.345 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.402 -7.991 1.471 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.588 -7.203 -0.114 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.014 -7.484 0.913 1.00 0.00 H new ATOM 502 N CYS A 35 1.587 -5.509 -1.447 1.00 0.00 N ATOM 503 CA CYS A 35 1.219 -5.545 -2.861 1.00 0.00 C ATOM 504 C CYS A 35 0.111 -6.549 -3.138 1.00 0.00 C ATOM 505 O CYS A 35 0.177 -7.706 -2.722 1.00 0.00 O ATOM 506 CB CYS A 35 2.419 -5.886 -3.744 1.00 0.00 C ATOM 507 SG CYS A 35 3.624 -4.538 -3.929 1.00 0.00 S ATOM 0 H CYS A 35 2.300 -6.187 -1.179 1.00 0.00 H new ATOM 0 HA CYS A 35 0.860 -4.545 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.926 -6.755 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.058 -6.172 -4.732 1.00 0.00 H new ATOM 512 N HIS A 36 -0.881 -6.097 -3.889 1.00 0.00 N ATOM 513 CA HIS A 36 -2.001 -6.936 -4.294 1.00 0.00 C ATOM 514 C HIS A 36 -1.998 -7.053 -5.827 1.00 0.00 C ATOM 515 O HIS A 36 -0.943 -6.910 -6.447 1.00 0.00 O ATOM 516 CB HIS A 36 -3.315 -6.360 -3.736 1.00 0.00 C ATOM 517 CG HIS A 36 -3.456 -6.519 -2.245 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.604 -7.743 -1.627 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.472 -5.600 -1.249 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.712 -7.568 -0.320 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.635 -6.276 -0.062 1.00 0.00 N ATOM 0 H HIS A 36 -0.934 -5.139 -4.235 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.906 -7.941 -3.884 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.374 -5.301 -3.988 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.155 -6.851 -4.227 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.374 -4.531 -1.366 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.841 -8.351 0.413 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.688 -5.850 0.863 1.00 0.00 H new ATOM 530 N ASN A 37 -3.150 -7.321 -6.439 1.00 0.00 N ATOM 531 CA ASN A 37 -3.236 -7.459 -7.900 1.00 0.00 C ATOM 532 C ASN A 37 -2.812 -6.168 -8.616 1.00 0.00 C ATOM 533 O ASN A 37 -3.653 -5.363 -9.036 1.00 0.00 O ATOM 534 CB ASN A 37 -4.653 -7.866 -8.324 1.00 0.00 C ATOM 535 CG ASN A 37 -5.072 -9.200 -7.739 1.00 0.00 C ATOM 536 OD1 ASN A 37 -4.421 -10.217 -7.954 1.00 0.00 O ATOM 537 ND2 ASN A 37 -6.168 -9.205 -6.998 1.00 0.00 N ATOM 0 H ASN A 37 -4.037 -7.447 -5.952 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.543 -8.246 -8.196 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.358 -7.097 -8.009 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.703 -7.918 -9.412 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.499 -10.076 -6.582 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.682 -8.338 -6.842 1.00 0.00 H new ATOM 544 N TRP A 38 -1.494 -5.982 -8.728 1.00 0.00 N ATOM 545 CA TRP A 38 -0.909 -4.796 -9.370 1.00 0.00 C ATOM 546 C TRP A 38 -1.368 -3.514 -8.678 1.00 0.00 C ATOM 547 O TRP A 38 -1.587 -2.491 -9.329 1.00 0.00 O ATOM 548 CB TRP A 38 -1.278 -4.724 -10.862 1.00 0.00 C ATOM 549 CG TRP A 38 -0.509 -5.644 -11.767 1.00 0.00 C ATOM 550 CD1 TRP A 38 0.156 -5.274 -12.898 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.344 -7.067 -11.657 1.00 0.00 C ATOM 552 NE1 TRP A 38 0.744 -6.365 -13.485 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.451 -7.476 -12.746 1.00 0.00 C ATOM 554 CE3 TRP A 38 -0.780 -8.032 -10.746 1.00 0.00 C ATOM 555 CZ2 TRP A 38 0.816 -8.801 -12.945 1.00 0.00 C ATOM 556 CZ3 TRP A 38 -0.418 -9.348 -10.948 1.00 0.00 C ATOM 557 CH2 TRP A 38 0.375 -9.723 -12.038 1.00 0.00 C ATOM 0 H TRP A 38 -0.802 -6.645 -8.378 1.00 0.00 H new ATOM 0 HA TRP A 38 0.173 -4.887 -9.278 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.340 -4.946 -10.966 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.131 -3.700 -11.205 1.00 0.00 H new ATOM 0 HD1 TRP A 38 0.212 -4.265 -13.278 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.308 -6.349 -14.335 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.389 -7.753 -9.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.427 -9.092 -13.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -0.753 -10.103 -10.252 1.00 0.00 H new ATOM 0 HH2 TRP A 38 0.644 -10.761 -12.165 1.00 0.00 H new ATOM 568 N LYS A 39 -1.532 -3.574 -7.359 1.00 0.00 N ATOM 569 CA LYS A 39 -1.992 -2.414 -6.601 1.00 0.00 C ATOM 570 C LYS A 39 -1.353 -2.362 -5.213 1.00 0.00 C ATOM 571 O LYS A 39 -0.878 -3.378 -4.696 1.00 0.00 O ATOM 572 CB LYS A 39 -3.517 -2.458 -6.494 1.00 0.00 C ATOM 573 CG LYS A 39 -4.208 -2.444 -7.847 1.00 0.00 C ATOM 574 CD LYS A 39 -5.710 -2.651 -7.724 1.00 0.00 C ATOM 575 CE LYS A 39 -6.373 -2.726 -9.091 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.819 -3.844 -9.913 1.00 0.00 N ATOM 0 H LYS A 39 -1.355 -4.406 -6.797 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.689 -1.509 -7.127 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.812 -3.356 -5.951 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.859 -1.605 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.013 -1.493 -8.344 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.785 -3.226 -8.478 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.908 -3.569 -7.171 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.146 -1.833 -7.151 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.447 -2.863 -8.967 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.230 -1.782 -9.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.229 -3.455 -10.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.241 -4.464 -9.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.601 -4.392 -10.325 1.00 0.00 H new ATOM 590 N CYS A 40 -1.339 -1.172 -4.614 1.00 0.00 N ATOM 591 CA CYS A 40 -0.756 -0.986 -3.293 1.00 0.00 C ATOM 592 C CYS A 40 -1.789 -0.615 -2.248 1.00 0.00 C ATOM 593 O CYS A 40 -2.400 0.454 -2.307 1.00 0.00 O ATOM 594 CB CYS A 40 0.333 0.076 -3.326 1.00 0.00 C ATOM 595 SG CYS A 40 1.925 -0.535 -3.947 1.00 0.00 S ATOM 0 H CYS A 40 -1.726 -0.323 -5.026 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.324 -1.946 -3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.002 0.905 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.473 0.473 -2.320 1.00 0.00 H new ATOM 600 N PHE A 41 -1.948 -1.497 -1.271 1.00 0.00 N ATOM 601 CA PHE A 41 -2.873 -1.269 -0.176 1.00 0.00 C ATOM 602 C PHE A 41 -2.085 -1.059 1.107 1.00 0.00 C ATOM 603 O PHE A 41 -1.109 -1.768 1.368 1.00 0.00 O ATOM 604 CB PHE A 41 -3.840 -2.446 -0.011 1.00 0.00 C ATOM 605 CG PHE A 41 -4.747 -2.668 -1.190 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.237 -2.806 -2.472 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.115 -2.758 -1.008 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.075 -3.024 -3.545 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.959 -2.978 -2.081 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.437 -3.112 -3.350 1.00 0.00 C ATOM 0 H PHE A 41 -1.443 -2.382 -1.217 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.465 -0.381 -0.398 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.263 -3.354 0.165 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.450 -2.279 0.876 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.171 -2.742 -2.632 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.529 -2.655 -0.016 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.664 -3.126 -4.539 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.026 -3.045 -1.925 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.094 -3.286 -4.190 1.00 0.00 H new ATOM 620 N CYS A 42 -2.502 -0.083 1.897 1.00 0.00 N ATOM 621 CA CYS A 42 -1.826 0.225 3.141 1.00 0.00 C ATOM 622 C CYS A 42 -2.674 -0.261 4.317 1.00 0.00 C ATOM 623 O CYS A 42 -3.860 -0.554 4.151 1.00 0.00 O ATOM 624 CB CYS A 42 -1.602 1.735 3.232 1.00 0.00 C ATOM 625 SG CYS A 42 -0.721 2.455 1.804 1.00 0.00 S ATOM 0 H CYS A 42 -3.308 0.509 1.696 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.860 -0.280 3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.569 2.228 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.037 1.952 4.139 1.00 0.00 H new ATOM 630 N THR A 43 -2.071 -0.357 5.497 1.00 0.00 N ATOM 631 CA THR A 43 -2.785 -0.824 6.677 1.00 0.00 C ATOM 632 C THR A 43 -3.064 0.331 7.628 1.00 0.00 C ATOM 633 O THR A 43 -2.187 1.153 7.903 1.00 0.00 O ATOM 634 CB THR A 43 -1.977 -1.906 7.389 1.00 0.00 C ATOM 635 OG1 THR A 43 -0.679 -1.439 7.703 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.821 -3.179 6.588 1.00 0.00 C ATOM 0 H THR A 43 -1.093 -0.118 5.660 1.00 0.00 H new ATOM 0 HA THR A 43 -3.738 -1.246 6.357 1.00 0.00 H new ATOM 0 HB THR A 43 -2.548 -2.135 8.289 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.178 -2.147 8.160 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.236 -3.899 7.160 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.805 -3.598 6.375 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.310 -2.959 5.651 1.00 0.00 H new ATOM 644 N GLN A 44 -4.305 0.401 8.105 1.00 0.00 N ATOM 645 CA GLN A 44 -4.727 1.471 9.003 1.00 0.00 C ATOM 646 C GLN A 44 -5.792 0.990 9.987 1.00 0.00 C ATOM 647 O GLN A 44 -6.873 0.551 9.584 1.00 0.00 O ATOM 648 CB GLN A 44 -5.258 2.644 8.173 1.00 0.00 C ATOM 649 CG GLN A 44 -5.843 3.778 9.003 1.00 0.00 C ATOM 650 CD GLN A 44 -6.351 4.926 8.154 1.00 0.00 C ATOM 651 OE1 GLN A 44 -7.192 4.743 7.274 1.00 0.00 O ATOM 652 NE2 GLN A 44 -5.853 6.124 8.421 1.00 0.00 N ATOM 0 H GLN A 44 -5.037 -0.274 7.883 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.866 1.793 9.589 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.447 3.038 7.560 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.024 2.275 7.491 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.661 3.392 9.611 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.082 4.149 9.690 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.157 6.234 9.159 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.165 6.936 7.889 1.00 0.00 H new ATOM 661 N ASN A 45 -5.482 1.081 11.279 1.00 0.00 N ATOM 662 CA ASN A 45 -6.417 0.660 12.321 1.00 0.00 C ATOM 663 C ASN A 45 -7.700 1.493 12.277 1.00 0.00 C ATOM 664 O ASN A 45 -7.657 2.716 12.123 1.00 0.00 O ATOM 665 CB ASN A 45 -5.773 0.786 13.703 1.00 0.00 C ATOM 666 CG ASN A 45 -4.482 0.004 13.821 1.00 0.00 C ATOM 667 OD1 ASN A 45 -4.450 -1.203 13.604 1.00 0.00 O ATOM 668 ND2 ASN A 45 -3.410 0.692 14.176 1.00 0.00 N ATOM 0 H ASN A 45 -4.594 1.441 11.629 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.671 -0.384 12.136 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.576 1.837 13.913 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.475 0.436 14.460 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.512 0.220 14.279 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.481 1.695 14.347 1.00 0.00 H new ATOM 675 N CYS A 46 -8.841 0.825 12.417 1.00 0.00 N ATOM 676 CA CYS A 46 -10.139 1.501 12.395 1.00 0.00 C ATOM 677 C CYS A 46 -11.204 0.683 13.125 1.00 0.00 C ATOM 678 O CYS A 46 -11.165 -0.564 13.036 1.00 0.00 O ATOM 679 CB CYS A 46 -10.584 1.762 10.953 1.00 0.00 C ATOM 680 SG CYS A 46 -10.785 0.276 9.951 1.00 0.00 S ATOM 681 OXT CYS A 46 -12.068 1.300 13.779 1.00 0.00 O ATOM 0 H CYS A 46 -8.896 -0.185 12.547 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.023 2.453 12.912 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.530 2.304 10.971 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.853 2.412 10.473 1.00 0.00 H new TER 686 CYS A 46