USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 14 ASN : amide:sc= 1.19 X(o=4.4,f=4) USER MOD Set 1.2: A 15 ASN : amide:sc= 1.51 X(o=4.4,f=4) USER MOD Set 1.3: A 26 SER OG : rot -53:sc= 1.66 USER MOD Set 2.1: A 2 GLN : amide:sc= 0.575 K(o=3.3,f=-8.2!) USER MOD Set 2.2: A 10 LYS NZ :NH3+ -143:sc= 2.68 (180deg=1.53) USER MOD Single : A 6 GLN : amide:sc= 2.26 K(o=2.3,f=-18!) USER MOD Single : A 19 SER OG : rot 180:sc= 1.53 USER MOD Single : A 20 GLN : amide:sc= 1.21! C(o=1.2!,f=-5.2!) USER MOD Single : A 27 THR OG1 : rot 152:sc= 1.19 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 100:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.577 2.691 2.927 1.00 0.00 N ATOM 19 CA GLN A 2 4.689 1.892 2.398 1.00 0.00 C ATOM 20 C GLN A 2 4.419 1.322 0.994 1.00 0.00 C ATOM 21 O GLN A 2 5.341 0.810 0.362 1.00 0.00 O ATOM 22 CB GLN A 2 5.022 0.784 3.422 1.00 0.00 C ATOM 23 CG GLN A 2 6.522 0.472 3.583 1.00 0.00 C ATOM 24 CD GLN A 2 7.039 -0.659 2.698 1.00 0.00 C ATOM 25 OE1 GLN A 2 7.729 -0.450 1.709 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.787 -1.905 3.038 1.00 0.00 N ATOM 0 HA GLN A 2 5.551 2.545 2.265 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.621 1.076 4.393 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.507 -0.130 3.126 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.092 1.375 3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.716 0.217 4.625 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.214 -2.104 3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.164 -2.672 2.481 1.00 0.00 H new ATOM 35 N CYS A 3 3.194 1.416 0.463 1.00 0.00 N ATOM 36 CA CYS A 3 2.854 0.870 -0.851 1.00 0.00 C ATOM 37 C CYS A 3 1.577 1.509 -1.418 1.00 0.00 C ATOM 38 O CYS A 3 0.951 2.351 -0.775 1.00 0.00 O ATOM 39 CB CYS A 3 2.693 -0.649 -0.712 1.00 0.00 C ATOM 40 SG CYS A 3 1.250 -1.138 0.265 1.00 0.00 S ATOM 0 H CYS A 3 2.413 1.873 0.934 1.00 0.00 H new ATOM 0 HA CYS A 3 3.654 1.099 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.615 -1.090 -1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.591 -1.060 -0.250 1.00 0.00 H new ATOM 45 N GLY A 4 1.164 1.085 -2.614 1.00 0.00 N ATOM 46 CA GLY A 4 -0.136 1.433 -3.175 1.00 0.00 C ATOM 47 C GLY A 4 -0.223 2.893 -3.604 1.00 0.00 C ATOM 48 O GLY A 4 0.781 3.600 -3.663 1.00 0.00 O ATOM 0 H GLY A 4 1.727 0.488 -3.220 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.338 0.794 -4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.911 1.229 -2.437 1.00 0.00 H new ATOM 52 N ARG A 5 -1.434 3.353 -3.935 1.00 0.00 N ATOM 53 CA ARG A 5 -1.708 4.706 -4.435 1.00 0.00 C ATOM 54 C ARG A 5 -1.027 5.785 -3.584 1.00 0.00 C ATOM 55 O ARG A 5 -0.350 6.665 -4.106 1.00 0.00 O ATOM 56 CB ARG A 5 -3.229 4.950 -4.520 1.00 0.00 C ATOM 57 CG ARG A 5 -4.042 3.770 -5.091 1.00 0.00 C ATOM 58 CD ARG A 5 -4.883 3.025 -4.036 1.00 0.00 C ATOM 59 NE ARG A 5 -4.133 2.750 -2.800 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.965 1.614 -2.141 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.498 0.470 -2.492 1.00 0.00 N ATOM 62 NH2 ARG A 5 -3.208 1.613 -1.080 1.00 0.00 N ATOM 0 H ARG A 5 -2.274 2.779 -3.861 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.284 4.777 -5.437 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.602 5.181 -3.522 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.408 5.829 -5.139 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.704 4.142 -5.873 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.358 3.064 -5.562 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.765 3.618 -3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.237 2.084 -4.458 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.671 3.560 -2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.087 0.415 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.324 -0.366 -1.934 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.759 2.476 -0.773 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.064 0.749 -0.557 1.00 0.00 H new ATOM 76 N GLN A 6 -1.138 5.656 -2.262 1.00 0.00 N ATOM 77 CA GLN A 6 -0.561 6.567 -1.277 1.00 0.00 C ATOM 78 C GLN A 6 0.978 6.552 -1.278 1.00 0.00 C ATOM 79 O GLN A 6 1.597 7.468 -0.745 1.00 0.00 O ATOM 80 CB GLN A 6 -1.112 6.235 0.121 1.00 0.00 C ATOM 81 CG GLN A 6 -2.641 6.391 0.250 1.00 0.00 C ATOM 82 CD GLN A 6 -3.449 5.159 -0.166 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.969 4.259 -0.850 1.00 0.00 O ATOM 84 NE2 GLN A 6 -4.706 5.066 0.224 1.00 0.00 N ATOM 0 H GLN A 6 -1.651 4.886 -1.833 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.855 7.579 -1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.840 5.210 0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.629 6.882 0.853 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.881 6.633 1.285 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.958 7.238 -0.358 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.120 5.805 0.793 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.264 4.255 -0.043 1.00 0.00 H new ATOM 93 N ALA A 7 1.600 5.565 -1.930 1.00 0.00 N ATOM 94 CA ALA A 7 3.015 5.559 -2.276 1.00 0.00 C ATOM 95 C ALA A 7 3.189 5.439 -3.802 1.00 0.00 C ATOM 96 O ALA A 7 4.028 4.679 -4.291 1.00 0.00 O ATOM 97 CB ALA A 7 3.709 4.428 -1.511 1.00 0.00 C ATOM 0 H ALA A 7 1.113 4.724 -2.239 1.00 0.00 H new ATOM 0 HA ALA A 7 3.484 6.498 -1.983 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.769 4.415 -1.763 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.593 4.589 -0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.259 3.474 -1.785 1.00 0.00 H new ATOM 103 N GLY A 8 2.352 6.140 -4.578 1.00 0.00 N ATOM 104 CA GLY A 8 2.524 6.283 -6.025 1.00 0.00 C ATOM 105 C GLY A 8 2.334 4.993 -6.824 1.00 0.00 C ATOM 106 O GLY A 8 2.669 4.953 -8.003 1.00 0.00 O ATOM 0 H GLY A 8 1.532 6.626 -4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.816 7.027 -6.389 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.523 6.672 -6.221 1.00 0.00 H new ATOM 110 N GLY A 9 1.828 3.930 -6.195 1.00 0.00 N ATOM 111 CA GLY A 9 1.710 2.610 -6.806 1.00 0.00 C ATOM 112 C GLY A 9 2.824 1.646 -6.394 1.00 0.00 C ATOM 113 O GLY A 9 2.854 0.524 -6.893 1.00 0.00 O ATOM 0 H GLY A 9 1.485 3.965 -5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.747 2.177 -6.535 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.717 2.718 -7.891 1.00 0.00 H new ATOM 117 N LYS A 10 3.741 2.042 -5.498 1.00 0.00 N ATOM 118 CA LYS A 10 4.819 1.159 -5.040 1.00 0.00 C ATOM 119 C LYS A 10 4.284 -0.176 -4.493 1.00 0.00 C ATOM 120 O LYS A 10 3.217 -0.229 -3.884 1.00 0.00 O ATOM 121 CB LYS A 10 5.655 1.918 -3.996 1.00 0.00 C ATOM 122 CG LYS A 10 6.659 0.992 -3.310 1.00 0.00 C ATOM 123 CD LYS A 10 7.531 1.715 -2.283 1.00 0.00 C ATOM 124 CE LYS A 10 8.381 0.698 -1.513 1.00 0.00 C ATOM 125 NZ LYS A 10 7.540 -0.320 -0.843 1.00 0.00 N ATOM 0 H LYS A 10 3.755 2.971 -5.077 1.00 0.00 H new ATOM 0 HA LYS A 10 5.451 0.892 -5.887 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.185 2.739 -4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.995 2.360 -3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.121 0.183 -2.816 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.299 0.535 -4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.176 2.436 -2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.903 2.276 -1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.071 0.206 -2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.986 1.217 -0.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.957 -0.564 0.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.583 0.060 -0.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.488 -1.173 -1.436 1.00 0.00 H new ATOM 139 N LEU A 11 5.066 -1.249 -4.650 1.00 0.00 N ATOM 140 CA LEU A 11 4.710 -2.602 -4.220 1.00 0.00 C ATOM 141 C LEU A 11 5.381 -3.008 -2.892 1.00 0.00 C ATOM 142 O LEU A 11 6.131 -2.238 -2.282 1.00 0.00 O ATOM 143 CB LEU A 11 5.048 -3.585 -5.354 1.00 0.00 C ATOM 144 CG LEU A 11 4.401 -3.223 -6.701 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.758 -4.293 -7.730 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.880 -3.144 -6.601 1.00 0.00 C ATOM 0 H LEU A 11 5.985 -1.198 -5.090 1.00 0.00 H new ATOM 0 HA LEU A 11 3.639 -2.628 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.130 -3.622 -5.479 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.726 -4.585 -5.064 1.00 0.00 H new ATOM 0 HG LEU A 11 4.779 -2.245 -6.997 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.302 -4.043 -8.688 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.841 -4.341 -7.845 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.386 -5.260 -7.393 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.464 -2.886 -7.575 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.486 -4.109 -6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.602 -2.381 -5.874 1.00 0.00 H new ATOM 158 N CYS A 12 5.086 -4.231 -2.442 1.00 0.00 N ATOM 159 CA CYS A 12 5.501 -4.786 -1.158 1.00 0.00 C ATOM 160 C CYS A 12 6.496 -5.948 -1.315 1.00 0.00 C ATOM 161 O CYS A 12 6.627 -6.506 -2.403 1.00 0.00 O ATOM 162 CB CYS A 12 4.232 -5.283 -0.467 1.00 0.00 C ATOM 163 SG CYS A 12 3.134 -3.961 0.081 1.00 0.00 S ATOM 0 H CYS A 12 4.527 -4.886 -2.989 1.00 0.00 H new ATOM 0 HA CYS A 12 6.013 -4.019 -0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.688 -5.934 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.512 -5.890 0.394 1.00 0.00 H new ATOM 168 N PRO A 13 7.192 -6.331 -0.231 1.00 0.00 N ATOM 169 CA PRO A 13 8.228 -7.356 -0.267 1.00 0.00 C ATOM 170 C PRO A 13 7.704 -8.777 0.008 1.00 0.00 C ATOM 171 O PRO A 13 6.526 -8.995 0.305 1.00 0.00 O ATOM 172 CB PRO A 13 9.219 -6.917 0.818 1.00 0.00 C ATOM 173 CG PRO A 13 8.298 -6.317 1.879 1.00 0.00 C ATOM 174 CD PRO A 13 7.239 -5.610 1.033 1.00 0.00 C ATOM 0 HA PRO A 13 8.670 -7.428 -1.261 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.794 -7.757 1.207 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.936 -6.187 0.442 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.861 -7.084 2.519 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.828 -5.622 2.531 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.268 -5.626 1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.499 -4.563 0.876 1.00 0.00 H new ATOM 182 N ASN A 14 8.635 -9.739 -0.056 1.00 0.00 N ATOM 183 CA ASN A 14 8.516 -11.150 0.326 1.00 0.00 C ATOM 184 C ASN A 14 7.423 -11.912 -0.430 1.00 0.00 C ATOM 185 O ASN A 14 7.713 -12.775 -1.253 1.00 0.00 O ATOM 186 CB ASN A 14 8.360 -11.258 1.853 1.00 0.00 C ATOM 187 CG ASN A 14 8.653 -12.671 2.331 1.00 0.00 C ATOM 188 OD1 ASN A 14 9.802 -13.059 2.450 1.00 0.00 O ATOM 189 ND2 ASN A 14 7.653 -13.480 2.617 1.00 0.00 N ATOM 0 H ASN A 14 9.570 -9.530 -0.407 1.00 0.00 H new ATOM 0 HA ASN A 14 9.439 -11.646 0.026 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.037 -10.557 2.342 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.347 -10.976 2.140 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.841 -14.430 2.938 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.691 -13.156 2.518 1.00 0.00 H new ATOM 196 N ASN A 15 6.168 -11.598 -0.127 1.00 0.00 N ATOM 197 CA ASN A 15 4.987 -12.227 -0.711 1.00 0.00 C ATOM 198 C ASN A 15 3.729 -11.353 -0.601 1.00 0.00 C ATOM 199 O ASN A 15 2.623 -11.877 -0.761 1.00 0.00 O ATOM 200 CB ASN A 15 4.760 -13.580 -0.012 1.00 0.00 C ATOM 201 CG ASN A 15 4.190 -13.444 1.397 1.00 0.00 C ATOM 202 OD1 ASN A 15 4.921 -13.449 2.377 1.00 0.00 O ATOM 203 ND2 ASN A 15 2.882 -13.304 1.504 1.00 0.00 N ATOM 0 H ASN A 15 5.936 -10.875 0.554 1.00 0.00 H new ATOM 0 HA ASN A 15 5.168 -12.367 -1.777 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.081 -14.183 -0.615 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.706 -14.119 0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.454 -13.196 2.424 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.299 -13.304 0.667 1.00 0.00 H new ATOM 210 N LEU A 16 3.848 -10.092 -0.172 1.00 0.00 N ATOM 211 CA LEU A 16 2.726 -9.446 0.485 1.00 0.00 C ATOM 212 C LEU A 16 1.842 -8.662 -0.484 1.00 0.00 C ATOM 213 O LEU A 16 2.283 -8.136 -1.504 1.00 0.00 O ATOM 214 CB LEU A 16 3.259 -8.524 1.584 1.00 0.00 C ATOM 215 CG LEU A 16 4.181 -9.192 2.614 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.787 -8.122 3.516 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.424 -10.172 3.501 1.00 0.00 C ATOM 0 H LEU A 16 4.687 -9.519 -0.267 1.00 0.00 H new ATOM 0 HA LEU A 16 2.095 -10.225 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.801 -7.703 1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.411 -8.086 2.111 1.00 0.00 H new ATOM 0 HG LEU A 16 4.949 -9.733 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.442 -8.592 4.249 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.362 -7.420 2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.990 -7.587 4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.113 -10.623 4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.638 -9.643 4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.979 -10.953 2.884 1.00 0.00 H new ATOM 229 N CYS A 17 0.590 -8.525 -0.070 1.00 0.00 N ATOM 230 CA CYS A 17 -0.393 -7.614 -0.612 1.00 0.00 C ATOM 231 C CYS A 17 -0.184 -6.202 -0.046 1.00 0.00 C ATOM 232 O CYS A 17 0.668 -5.969 0.816 1.00 0.00 O ATOM 233 CB CYS A 17 -1.783 -8.127 -0.227 1.00 0.00 C ATOM 234 SG CYS A 17 -2.278 -9.748 -0.851 1.00 0.00 S ATOM 0 H CYS A 17 0.217 -9.082 0.699 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.293 -7.564 -1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.842 -8.153 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.517 -7.397 -0.568 1.00 0.00 H new ATOM 239 N CYS A 18 -1.005 -5.268 -0.523 1.00 0.00 N ATOM 240 CA CYS A 18 -0.946 -3.850 -0.219 1.00 0.00 C ATOM 241 C CYS A 18 -2.359 -3.324 0.048 1.00 0.00 C ATOM 242 O CYS A 18 -3.246 -3.468 -0.791 1.00 0.00 O ATOM 243 CB CYS A 18 -0.334 -3.096 -1.398 1.00 0.00 C ATOM 244 SG CYS A 18 -0.254 -1.316 -1.092 1.00 0.00 S ATOM 0 H CYS A 18 -1.765 -5.497 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.329 -3.697 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.669 -3.477 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.924 -3.284 -2.295 1.00 0.00 H new ATOM 249 N SER A 19 -2.549 -2.706 1.211 1.00 0.00 N ATOM 250 CA SER A 19 -3.836 -2.282 1.739 1.00 0.00 C ATOM 251 C SER A 19 -4.532 -1.237 0.878 1.00 0.00 C ATOM 252 O SER A 19 -4.007 -0.726 -0.114 1.00 0.00 O ATOM 253 CB SER A 19 -3.652 -1.742 3.163 1.00 0.00 C ATOM 254 OG SER A 19 -3.109 -0.439 3.181 1.00 0.00 O ATOM 0 H SER A 19 -1.775 -2.479 1.835 1.00 0.00 H new ATOM 0 HA SER A 19 -4.481 -3.161 1.739 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.615 -1.738 3.674 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.998 -2.412 3.721 1.00 0.00 H new ATOM 0 HG SER A 19 -3.012 -0.138 4.109 1.00 0.00 H new ATOM 260 N GLN A 20 -5.722 -0.849 1.320 1.00 0.00 N ATOM 261 CA GLN A 20 -6.504 0.243 0.757 1.00 0.00 C ATOM 262 C GLN A 20 -5.832 1.583 1.093 1.00 0.00 C ATOM 263 O GLN A 20 -5.897 2.542 0.320 1.00 0.00 O ATOM 264 CB GLN A 20 -7.942 0.194 1.318 1.00 0.00 C ATOM 265 CG GLN A 20 -8.595 -1.207 1.359 1.00 0.00 C ATOM 266 CD GLN A 20 -8.060 -2.099 2.484 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.342 -1.641 3.364 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.280 -3.396 2.440 1.00 0.00 N ATOM 0 H GLN A 20 -6.185 -1.302 2.108 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.552 0.141 -0.327 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.932 0.601 2.329 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.570 0.851 0.716 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.673 -1.093 1.478 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.430 -1.704 0.403 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.876 -3.788 1.711 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.854 -4.009 3.135 1.00 0.00 H new ATOM 277 N TRP A 21 -5.121 1.630 2.227 1.00 0.00 N ATOM 278 CA TRP A 21 -4.468 2.841 2.711 1.00 0.00 C ATOM 279 C TRP A 21 -2.992 2.947 2.332 1.00 0.00 C ATOM 280 O TRP A 21 -2.440 4.040 2.367 1.00 0.00 O ATOM 281 CB TRP A 21 -4.713 3.018 4.215 1.00 0.00 C ATOM 282 CG TRP A 21 -5.529 4.241 4.460 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.866 4.277 4.652 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.095 5.627 4.358 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.290 5.593 4.648 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.245 6.465 4.423 1.00 0.00 C ATOM 287 CE3 TRP A 21 -3.845 6.258 4.195 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.164 7.858 4.288 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -3.752 7.655 4.058 1.00 0.00 C ATOM 290 CH2 TRP A 21 -4.906 8.455 4.104 1.00 0.00 C ATOM 0 H TRP A 21 -4.985 0.821 2.834 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.934 3.679 2.191 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.226 2.143 4.613 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.761 3.095 4.740 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.502 3.415 4.787 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.257 5.883 4.794 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.946 5.660 4.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.057 8.464 4.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.786 8.116 3.916 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -4.826 9.527 3.998 1.00 0.00 H new ATOM 301 N GLY A 22 -2.362 1.855 1.898 1.00 0.00 N ATOM 302 CA GLY A 22 -0.996 1.894 1.375 1.00 0.00 C ATOM 303 C GLY A 22 0.013 1.173 2.247 1.00 0.00 C ATOM 304 O GLY A 22 1.154 1.622 2.351 1.00 0.00 O ATOM 0 H GLY A 22 -2.780 0.925 1.899 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.985 1.450 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.689 2.934 1.264 1.00 0.00 H new ATOM 308 N TRP A 23 -0.381 0.072 2.886 1.00 0.00 N ATOM 309 CA TRP A 23 0.509 -0.646 3.792 1.00 0.00 C ATOM 310 C TRP A 23 0.590 -2.121 3.423 1.00 0.00 C ATOM 311 O TRP A 23 -0.292 -2.627 2.744 1.00 0.00 O ATOM 312 CB TRP A 23 -0.028 -0.412 5.191 1.00 0.00 C ATOM 313 CG TRP A 23 0.027 1.024 5.591 1.00 0.00 C ATOM 314 CD1 TRP A 23 -0.971 1.932 5.493 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.163 1.739 6.139 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.582 3.081 6.149 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.727 3.021 6.565 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.522 1.428 6.313 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.584 3.930 7.202 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.390 2.317 6.976 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.908 3.541 7.472 1.00 0.00 C ATOM 0 H TRP A 23 -1.309 -0.340 2.792 1.00 0.00 H new ATOM 0 HA TRP A 23 1.535 -0.283 3.726 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.059 -0.761 5.244 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.547 -1.006 5.901 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.913 1.782 4.987 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.194 3.882 6.307 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.907 0.493 5.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.233 4.913 7.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.430 2.057 7.104 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.552 4.180 8.058 1.00 0.00 H new ATOM 332 N CYS A 24 1.637 -2.831 3.835 1.00 0.00 N ATOM 333 CA CYS A 24 1.901 -4.162 3.293 1.00 0.00 C ATOM 334 C CYS A 24 1.372 -5.253 4.223 1.00 0.00 C ATOM 335 O CYS A 24 1.493 -5.131 5.442 1.00 0.00 O ATOM 336 CB CYS A 24 3.406 -4.308 3.067 1.00 0.00 C ATOM 337 SG CYS A 24 4.052 -3.244 1.750 1.00 0.00 S ATOM 0 H CYS A 24 2.309 -2.513 4.533 1.00 0.00 H new ATOM 0 HA CYS A 24 1.379 -4.278 2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.928 -4.078 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.629 -5.347 2.825 1.00 0.00 H new ATOM 342 N GLY A 25 0.815 -6.332 3.668 1.00 0.00 N ATOM 343 CA GLY A 25 0.268 -7.408 4.494 1.00 0.00 C ATOM 344 C GLY A 25 0.078 -8.709 3.729 1.00 0.00 C ATOM 345 O GLY A 25 -0.097 -8.689 2.518 1.00 0.00 O ATOM 0 H GLY A 25 0.732 -6.482 2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.934 -7.584 5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.691 -7.091 4.905 1.00 0.00 H new ATOM 349 N SER A 26 0.078 -9.854 4.413 1.00 0.00 N ATOM 350 CA SER A 26 -0.037 -11.157 3.743 1.00 0.00 C ATOM 351 C SER A 26 -1.468 -11.692 3.731 1.00 0.00 C ATOM 352 O SER A 26 -1.655 -12.893 3.532 1.00 0.00 O ATOM 353 CB SER A 26 0.867 -12.199 4.410 1.00 0.00 C ATOM 354 OG SER A 26 0.981 -13.298 3.530 1.00 0.00 O ATOM 0 H SER A 26 0.156 -9.909 5.429 1.00 0.00 H new ATOM 0 HA SER A 26 0.276 -10.989 2.712 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.849 -11.775 4.620 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.446 -12.516 5.364 1.00 0.00 H new ATOM 0 HG SER A 26 0.087 -13.606 3.274 1.00 0.00 H new ATOM 360 N THR A 27 -2.443 -10.843 4.056 1.00 0.00 N ATOM 361 CA THR A 27 -3.739 -11.225 4.601 1.00 0.00 C ATOM 362 C THR A 27 -4.869 -10.476 3.896 1.00 0.00 C ATOM 363 O THR A 27 -4.649 -9.414 3.313 1.00 0.00 O ATOM 364 CB THR A 27 -3.724 -10.851 6.085 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.253 -9.529 6.208 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.745 -11.722 6.870 1.00 0.00 C ATOM 0 H THR A 27 -2.345 -9.834 3.941 1.00 0.00 H new ATOM 0 HA THR A 27 -3.910 -12.292 4.457 1.00 0.00 H new ATOM 0 HB THR A 27 -4.735 -10.981 6.471 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.630 -9.121 7.015 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.759 -11.430 7.920 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.037 -12.768 6.780 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.740 -11.590 6.470 1.00 0.00 H new ATOM 374 N ASP A 28 -6.090 -11.017 3.928 1.00 0.00 N ATOM 375 CA ASP A 28 -7.176 -10.530 3.073 1.00 0.00 C ATOM 376 C ASP A 28 -7.458 -9.038 3.264 1.00 0.00 C ATOM 377 O ASP A 28 -7.550 -8.296 2.292 1.00 0.00 O ATOM 378 CB ASP A 28 -8.443 -11.360 3.298 1.00 0.00 C ATOM 379 CG ASP A 28 -9.566 -10.930 2.350 1.00 0.00 C ATOM 380 OD1 ASP A 28 -9.239 -10.476 1.227 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.739 -11.046 2.757 1.00 0.00 O ATOM 0 H ASP A 28 -6.351 -11.793 4.537 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.849 -10.651 2.040 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.220 -12.416 3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.774 -11.250 4.331 1.00 0.00 H new ATOM 386 N GLU A 29 -7.486 -8.545 4.500 1.00 0.00 N ATOM 387 CA GLU A 29 -7.701 -7.125 4.766 1.00 0.00 C ATOM 388 C GLU A 29 -6.573 -6.224 4.228 1.00 0.00 C ATOM 389 O GLU A 29 -6.771 -5.016 4.105 1.00 0.00 O ATOM 390 CB GLU A 29 -8.009 -6.904 6.257 1.00 0.00 C ATOM 391 CG GLU A 29 -6.832 -7.021 7.239 1.00 0.00 C ATOM 392 CD GLU A 29 -6.167 -8.403 7.305 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.784 -9.398 6.862 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.003 -8.457 7.759 1.00 0.00 O ATOM 0 H GLU A 29 -7.362 -9.113 5.338 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.578 -6.810 4.201 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.446 -5.912 6.369 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.772 -7.623 6.555 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.076 -6.285 6.964 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.185 -6.758 8.236 1.00 0.00 H new ATOM 401 N TYR A 30 -5.437 -6.800 3.814 1.00 0.00 N ATOM 402 CA TYR A 30 -4.391 -6.111 3.058 1.00 0.00 C ATOM 403 C TYR A 30 -4.371 -6.502 1.569 1.00 0.00 C ATOM 404 O TYR A 30 -3.587 -5.927 0.819 1.00 0.00 O ATOM 405 CB TYR A 30 -3.024 -6.379 3.702 1.00 0.00 C ATOM 406 CG TYR A 30 -2.786 -5.605 4.984 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.380 -6.026 6.183 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.932 -4.487 4.990 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.207 -5.277 7.361 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.730 -3.756 6.177 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.397 -4.133 7.352 1.00 0.00 C ATOM 412 OH TYR A 30 -2.311 -3.357 8.465 1.00 0.00 O ATOM 0 H TYR A 30 -5.218 -7.779 4.001 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.615 -5.045 3.094 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.935 -7.445 3.911 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.241 -6.128 2.987 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.972 -6.929 6.202 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.430 -4.188 4.082 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.698 -5.583 8.273 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.063 -2.907 6.182 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.708 -2.604 8.293 1.00 0.00 H new ATOM 422 N CYS A 31 -5.210 -7.439 1.116 1.00 0.00 N ATOM 423 CA CYS A 31 -5.330 -7.838 -0.283 1.00 0.00 C ATOM 424 C CYS A 31 -6.603 -7.268 -0.922 1.00 0.00 C ATOM 425 O CYS A 31 -6.539 -6.617 -1.961 1.00 0.00 O ATOM 426 CB CYS A 31 -5.323 -9.368 -0.355 1.00 0.00 C ATOM 427 SG CYS A 31 -3.873 -10.225 0.334 1.00 0.00 S ATOM 0 H CYS A 31 -5.840 -7.953 1.732 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.487 -7.436 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.210 -9.735 0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.421 -9.658 -1.401 1.00 0.00 H new ATOM 432 N SER A 32 -7.766 -7.478 -0.303 1.00 0.00 N ATOM 433 CA SER A 32 -9.032 -6.915 -0.762 1.00 0.00 C ATOM 434 C SER A 32 -8.997 -5.388 -0.715 1.00 0.00 C ATOM 435 O SER A 32 -9.350 -4.766 0.291 1.00 0.00 O ATOM 436 CB SER A 32 -10.189 -7.474 0.071 1.00 0.00 C ATOM 437 OG SER A 32 -10.449 -8.799 -0.341 1.00 0.00 O ATOM 0 H SER A 32 -7.854 -8.049 0.538 1.00 0.00 H new ATOM 0 HA SER A 32 -9.189 -7.205 -1.801 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.936 -7.451 1.131 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.079 -6.858 -0.058 1.00 0.00 H new ATOM 0 HG SER A 32 -10.026 -9.425 0.284 1.00 0.00 H new