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 Single : A 2 GLN : amide:sc= 0.468 K(o=0.47,f=-7.9!) USER MOD Single : A 6 GLN : amide:sc= 3.2 K(o=3.2,f=-17!) USER MOD Single : A 10 LYS NZ :NH3+ 147:sc= 2.4 (180deg=0.821) USER MOD Single : A 14 ASN : amide:sc= 1.13 K(o=1.1,f=-0.14) USER MOD Single : A 15 ASN : amide:sc= 0.346 X(o=0.35,f=-0.072) USER MOD Single : A 19 SER OG : rot 180:sc= 1.89 USER MOD Single : A 20 GLN : amide:sc= -0.303 K(o=-0.3,f=-6.4!) USER MOD Single : A 26 SER OG : rot 73:sc= 0.505 USER MOD Single : A 27 THR OG1 : rot 148:sc= 1.22 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -92:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.411 2.523 3.064 1.00 0.00 N ATOM 19 CA GLN A 2 4.545 1.853 2.416 1.00 0.00 C ATOM 20 C GLN A 2 4.362 1.797 0.897 1.00 0.00 C ATOM 21 O GLN A 2 5.276 2.106 0.132 1.00 0.00 O ATOM 22 CB GLN A 2 4.663 0.410 2.939 1.00 0.00 C ATOM 23 CG GLN A 2 5.155 0.307 4.392 1.00 0.00 C ATOM 24 CD GLN A 2 4.614 -0.948 5.078 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.429 -1.233 5.021 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.414 -1.721 5.783 1.00 0.00 N ATOM 0 HA GLN A 2 5.444 2.424 2.649 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.689 -0.074 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.346 -0.144 2.295 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.245 0.291 4.408 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.841 1.191 4.947 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.409 -1.503 5.846 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.039 -2.537 6.266 1.00 0.00 H new ATOM 35 N CYS A 3 3.179 1.363 0.467 1.00 0.00 N ATOM 36 CA CYS A 3 2.927 0.826 -0.864 1.00 0.00 C ATOM 37 C CYS A 3 1.636 1.394 -1.462 1.00 0.00 C ATOM 38 O CYS A 3 0.910 2.146 -0.812 1.00 0.00 O ATOM 39 CB CYS A 3 2.835 -0.699 -0.721 1.00 0.00 C ATOM 40 SG CYS A 3 1.292 -1.248 0.056 1.00 0.00 S ATOM 0 H CYS A 3 2.346 1.377 1.055 1.00 0.00 H new ATOM 0 HA CYS A 3 3.732 1.107 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.921 -1.156 -1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.679 -1.054 -0.130 1.00 0.00 H new ATOM 45 N GLY A 4 1.316 0.997 -2.694 1.00 0.00 N ATOM 46 CA GLY A 4 0.025 1.310 -3.289 1.00 0.00 C ATOM 47 C GLY A 4 -0.149 2.799 -3.574 1.00 0.00 C ATOM 48 O GLY A 4 0.769 3.601 -3.401 1.00 0.00 O ATOM 0 H GLY A 4 1.937 0.457 -3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.087 0.751 -4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.769 0.978 -2.620 1.00 0.00 H new ATOM 52 N ARG A 5 -1.331 3.164 -4.074 1.00 0.00 N ATOM 53 CA ARG A 5 -1.666 4.491 -4.602 1.00 0.00 C ATOM 54 C ARG A 5 -1.111 5.623 -3.728 1.00 0.00 C ATOM 55 O ARG A 5 -0.267 6.397 -4.177 1.00 0.00 O ATOM 56 CB ARG A 5 -3.190 4.603 -4.832 1.00 0.00 C ATOM 57 CG ARG A 5 -3.827 3.336 -5.449 1.00 0.00 C ATOM 58 CD ARG A 5 -4.562 2.396 -4.465 1.00 0.00 C ATOM 59 NE ARG A 5 -3.986 2.407 -3.110 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.668 1.415 -2.293 1.00 0.00 C ATOM 61 NH1 ARG A 5 -3.836 0.144 -2.565 1.00 0.00 N ATOM 62 NH2 ARG A 5 -3.132 1.708 -1.142 1.00 0.00 N ATOM 0 H ARG A 5 -2.116 2.515 -4.125 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.176 4.608 -5.569 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.676 4.815 -3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.387 5.452 -5.487 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.533 3.647 -6.219 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.043 2.766 -5.947 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.611 2.688 -4.409 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.535 1.379 -4.856 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.800 3.338 -2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.237 -0.137 -3.460 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.565 -0.564 -1.882 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.967 2.682 -0.889 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.877 0.963 -0.494 1.00 0.00 H new ATOM 76 N GLN A 6 -1.510 5.650 -2.455 1.00 0.00 N ATOM 77 CA GLN A 6 -1.115 6.646 -1.457 1.00 0.00 C ATOM 78 C GLN A 6 0.403 6.732 -1.229 1.00 0.00 C ATOM 79 O GLN A 6 0.870 7.719 -0.668 1.00 0.00 O ATOM 80 CB GLN A 6 -1.812 6.356 -0.113 1.00 0.00 C ATOM 81 CG GLN A 6 -3.348 6.457 -0.127 1.00 0.00 C ATOM 82 CD GLN A 6 -4.047 5.140 -0.460 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.565 4.341 -1.255 1.00 0.00 O ATOM 84 NE2 GLN A 6 -5.194 4.855 0.125 1.00 0.00 N ATOM 0 H GLN A 6 -2.145 4.948 -2.075 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.430 7.609 -1.858 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.534 5.353 0.211 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.427 7.051 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.689 6.803 0.849 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.647 7.211 -0.855 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.605 5.512 0.788 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.670 3.978 -0.086 1.00 0.00 H new ATOM 93 N ALA A 7 1.185 5.746 -1.677 1.00 0.00 N ATOM 94 CA ALA A 7 2.642 5.784 -1.623 1.00 0.00 C ATOM 95 C ALA A 7 3.268 5.543 -3.006 1.00 0.00 C ATOM 96 O ALA A 7 4.360 4.976 -3.099 1.00 0.00 O ATOM 97 CB ALA A 7 3.127 4.783 -0.572 1.00 0.00 C ATOM 0 H ALA A 7 0.816 4.890 -2.092 1.00 0.00 H new ATOM 0 HA ALA A 7 2.969 6.780 -1.325 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.216 4.804 -0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.716 5.050 0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.795 3.781 -0.844 1.00 0.00 H new ATOM 103 N GLY A 8 2.584 5.946 -4.086 1.00 0.00 N ATOM 104 CA GLY A 8 3.177 5.976 -5.426 1.00 0.00 C ATOM 105 C GLY A 8 2.942 4.712 -6.252 1.00 0.00 C ATOM 106 O GLY A 8 3.598 4.512 -7.267 1.00 0.00 O ATOM 0 H GLY A 8 1.613 6.257 -4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.773 6.830 -5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.251 6.138 -5.331 1.00 0.00 H new ATOM 110 N GLY A 9 2.039 3.830 -5.819 1.00 0.00 N ATOM 111 CA GLY A 9 1.684 2.618 -6.560 1.00 0.00 C ATOM 112 C GLY A 9 2.634 1.441 -6.329 1.00 0.00 C ATOM 113 O GLY A 9 2.501 0.415 -6.988 1.00 0.00 O ATOM 0 H GLY A 9 1.531 3.937 -4.941 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.675 2.316 -6.279 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.663 2.850 -7.625 1.00 0.00 H new ATOM 117 N LYS A 10 3.602 1.570 -5.411 1.00 0.00 N ATOM 118 CA LYS A 10 4.634 0.548 -5.204 1.00 0.00 C ATOM 119 C LYS A 10 4.053 -0.769 -4.675 1.00 0.00 C ATOM 120 O LYS A 10 2.989 -0.784 -4.058 1.00 0.00 O ATOM 121 CB LYS A 10 5.704 1.068 -4.235 1.00 0.00 C ATOM 122 CG LYS A 10 6.316 2.405 -4.675 1.00 0.00 C ATOM 123 CD LYS A 10 7.546 2.760 -3.826 1.00 0.00 C ATOM 124 CE LYS A 10 7.286 2.647 -2.319 1.00 0.00 C ATOM 125 NZ LYS A 10 6.334 3.666 -1.824 1.00 0.00 N ATOM 0 H LYS A 10 3.691 2.379 -4.796 1.00 0.00 H new ATOM 0 HA LYS A 10 5.082 0.342 -6.176 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.263 1.185 -3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.496 0.325 -4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.600 2.349 -5.726 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.570 3.195 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.371 2.101 -4.097 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.861 3.777 -4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.897 1.654 -2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.230 2.748 -1.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.775 3.268 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.860 4.497 -1.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.697 3.950 -2.595 1.00 0.00 H new ATOM 139 N LEU A 11 4.805 -1.858 -4.854 1.00 0.00 N ATOM 140 CA LEU A 11 4.497 -3.182 -4.313 1.00 0.00 C ATOM 141 C LEU A 11 5.182 -3.391 -2.954 1.00 0.00 C ATOM 142 O LEU A 11 5.779 -2.467 -2.405 1.00 0.00 O ATOM 143 CB LEU A 11 4.897 -4.253 -5.344 1.00 0.00 C ATOM 144 CG LEU A 11 4.239 -4.055 -6.719 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.646 -5.204 -7.639 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.714 -4.035 -6.625 1.00 0.00 C ATOM 0 H LEU A 11 5.670 -1.841 -5.395 1.00 0.00 H new ATOM 0 HA LEU A 11 3.426 -3.268 -4.132 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.980 -4.244 -5.464 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.627 -5.236 -4.959 1.00 0.00 H new ATOM 0 HG LEU A 11 4.575 -3.095 -7.110 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.182 -5.069 -8.616 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.730 -5.215 -7.750 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.316 -6.149 -7.208 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.290 -3.893 -7.619 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.362 -4.981 -6.212 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.400 -3.217 -5.976 1.00 0.00 H new ATOM 158 N CYS A 12 5.063 -4.597 -2.394 1.00 0.00 N ATOM 159 CA CYS A 12 5.504 -4.910 -1.039 1.00 0.00 C ATOM 160 C CYS A 12 6.604 -5.980 -0.976 1.00 0.00 C ATOM 161 O CYS A 12 6.753 -6.779 -1.903 1.00 0.00 O ATOM 162 CB CYS A 12 4.274 -5.392 -0.278 1.00 0.00 C ATOM 163 SG CYS A 12 3.192 -4.039 0.213 1.00 0.00 S ATOM 0 H CYS A 12 4.651 -5.394 -2.879 1.00 0.00 H new ATOM 0 HA CYS A 12 5.945 -4.014 -0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.716 -6.091 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.591 -5.939 0.610 1.00 0.00 H new ATOM 168 N PRO A 13 7.343 -6.047 0.147 1.00 0.00 N ATOM 169 CA PRO A 13 8.336 -7.085 0.391 1.00 0.00 C ATOM 170 C PRO A 13 7.748 -8.495 0.297 1.00 0.00 C ATOM 171 O PRO A 13 6.548 -8.698 0.476 1.00 0.00 O ATOM 172 CB PRO A 13 8.871 -6.824 1.803 1.00 0.00 C ATOM 173 CG PRO A 13 8.630 -5.331 2.006 1.00 0.00 C ATOM 174 CD PRO A 13 7.323 -5.100 1.252 1.00 0.00 C ATOM 0 HA PRO A 13 9.119 -7.043 -0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.344 -7.420 2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.929 -7.074 1.884 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.540 -5.075 3.062 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.444 -4.730 1.600 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.461 -5.268 1.898 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.254 -4.074 0.890 1.00 0.00 H new ATOM 182 N ASN A 14 8.603 -9.485 0.022 1.00 0.00 N ATOM 183 CA ASN A 14 8.272 -10.913 0.026 1.00 0.00 C ATOM 184 C ASN A 14 7.138 -11.324 -0.944 1.00 0.00 C ATOM 185 O ASN A 14 6.801 -12.508 -0.996 1.00 0.00 O ATOM 186 CB ASN A 14 7.982 -11.337 1.479 1.00 0.00 C ATOM 187 CG ASN A 14 8.402 -12.763 1.804 1.00 0.00 C ATOM 188 OD1 ASN A 14 9.230 -12.998 2.666 1.00 0.00 O ATOM 189 ND2 ASN A 14 7.856 -13.752 1.130 1.00 0.00 N ATOM 0 H ASN A 14 9.578 -9.308 -0.218 1.00 0.00 H new ATOM 0 HA ASN A 14 9.136 -11.452 -0.364 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.497 -10.655 2.155 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.914 -11.231 1.671 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.126 -14.715 1.329 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.163 -13.556 0.408 1.00 0.00 H new ATOM 196 N ASN A 15 6.569 -10.395 -1.726 1.00 0.00 N ATOM 197 CA ASN A 15 5.347 -10.559 -2.518 1.00 0.00 C ATOM 198 C ASN A 15 4.079 -10.475 -1.654 1.00 0.00 C ATOM 199 O ASN A 15 3.045 -11.021 -2.031 1.00 0.00 O ATOM 200 CB ASN A 15 5.351 -11.823 -3.401 1.00 0.00 C ATOM 201 CG ASN A 15 6.641 -12.034 -4.172 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.820 -11.553 -5.278 1.00 0.00 O ATOM 203 ND2 ASN A 15 7.562 -12.783 -3.603 1.00 0.00 N ATOM 0 H ASN A 15 6.971 -9.463 -1.826 1.00 0.00 H new ATOM 0 HA ASN A 15 5.332 -9.713 -3.205 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.170 -12.694 -2.771 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.523 -11.763 -4.108 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.440 -12.968 -4.088 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.398 -13.178 -2.677 1.00 0.00 H new ATOM 210 N LEU A 16 4.136 -9.819 -0.488 1.00 0.00 N ATOM 211 CA LEU A 16 2.933 -9.578 0.298 1.00 0.00 C ATOM 212 C LEU A 16 1.922 -8.696 -0.443 1.00 0.00 C ATOM 213 O LEU A 16 2.238 -8.010 -1.415 1.00 0.00 O ATOM 214 CB LEU A 16 3.309 -8.938 1.644 1.00 0.00 C ATOM 215 CG LEU A 16 4.010 -9.862 2.646 1.00 0.00 C ATOM 216 CD1 LEU A 16 3.827 -9.307 4.059 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.420 -11.268 2.640 1.00 0.00 C ATOM 0 H LEU A 16 4.994 -9.452 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 16 2.454 -10.542 0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.957 -8.083 1.451 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.402 -8.551 2.108 1.00 0.00 H new ATOM 0 HG LEU A 16 5.060 -9.910 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.324 -9.962 4.774 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.262 -8.309 4.117 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.764 -9.254 4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.948 -11.887 3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.364 -11.220 2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.526 -11.703 1.646 1.00 0.00 H new ATOM 229 N CYS A 17 0.697 -8.683 0.076 1.00 0.00 N ATOM 230 CA CYS A 17 -0.352 -7.794 -0.372 1.00 0.00 C ATOM 231 C CYS A 17 -0.096 -6.365 0.116 1.00 0.00 C ATOM 232 O CYS A 17 0.758 -6.113 0.968 1.00 0.00 O ATOM 233 CB CYS A 17 -1.701 -8.303 0.143 1.00 0.00 C ATOM 234 SG CYS A 17 -2.275 -9.881 -0.525 1.00 0.00 S ATOM 0 H CYS A 17 0.408 -9.304 0.832 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.365 -7.778 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.640 -8.393 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.456 -7.547 -0.072 1.00 0.00 H new ATOM 239 N CYS A 18 -0.884 -5.436 -0.418 1.00 0.00 N ATOM 240 CA CYS A 18 -0.706 -4.000 -0.307 1.00 0.00 C ATOM 241 C CYS A 18 -2.073 -3.342 -0.128 1.00 0.00 C ATOM 242 O CYS A 18 -2.848 -3.236 -1.080 1.00 0.00 O ATOM 243 CB CYS A 18 -0.018 -3.454 -1.558 1.00 0.00 C ATOM 244 SG CYS A 18 0.073 -1.648 -1.523 1.00 0.00 S ATOM 0 H CYS A 18 -1.707 -5.683 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.077 -3.777 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.987 -3.869 -1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.563 -3.776 -2.445 1.00 0.00 H new ATOM 249 N SER A 19 -2.372 -2.930 1.101 1.00 0.00 N ATOM 250 CA SER A 19 -3.705 -2.532 1.517 1.00 0.00 C ATOM 251 C SER A 19 -4.298 -1.421 0.662 1.00 0.00 C ATOM 252 O SER A 19 -3.589 -0.628 0.038 1.00 0.00 O ATOM 253 CB SER A 19 -3.664 -2.115 2.989 1.00 0.00 C ATOM 254 OG SER A 19 -3.066 -0.852 3.172 1.00 0.00 O ATOM 0 H SER A 19 -1.679 -2.864 1.846 1.00 0.00 H new ATOM 0 HA SER A 19 -4.361 -3.392 1.383 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.679 -2.095 3.387 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.112 -2.862 3.560 1.00 0.00 H new ATOM 0 HG SER A 19 -3.063 -0.626 4.126 1.00 0.00 H new ATOM 260 N GLN A 20 -5.626 -1.323 0.683 1.00 0.00 N ATOM 261 CA GLN A 20 -6.380 -0.188 0.155 1.00 0.00 C ATOM 262 C GLN A 20 -5.869 1.157 0.698 1.00 0.00 C ATOM 263 O GLN A 20 -5.903 2.165 -0.012 1.00 0.00 O ATOM 264 CB GLN A 20 -7.880 -0.396 0.437 1.00 0.00 C ATOM 265 CG GLN A 20 -8.306 -0.267 1.911 1.00 0.00 C ATOM 266 CD GLN A 20 -7.483 -1.128 2.863 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.645 -0.622 3.595 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.606 -2.442 2.800 1.00 0.00 N ATOM 0 H GLN A 20 -6.223 -2.050 1.078 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.229 -0.143 -0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.445 0.328 -0.150 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.164 -1.386 0.081 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.222 0.777 2.214 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.357 -0.542 2.002 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.307 -2.860 2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.000 -3.039 3.364 1.00 0.00 H new ATOM 277 N TRP A 21 -5.321 1.173 1.919 1.00 0.00 N ATOM 278 CA TRP A 21 -4.701 2.370 2.471 1.00 0.00 C ATOM 279 C TRP A 21 -3.238 2.561 2.072 1.00 0.00 C ATOM 280 O TRP A 21 -2.829 3.697 1.867 1.00 0.00 O ATOM 281 CB TRP A 21 -4.928 2.446 3.985 1.00 0.00 C ATOM 282 CG TRP A 21 -5.982 3.459 4.284 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.260 3.217 4.651 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.890 4.892 4.051 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.964 4.409 4.653 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.178 5.466 4.243 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.846 5.756 3.663 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -7.427 6.830 4.044 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -5.086 7.127 3.450 1.00 0.00 C ATOM 290 CH2 TRP A 21 -6.369 7.667 3.649 1.00 0.00 C ATOM 0 H TRP A 21 -5.298 0.365 2.541 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.205 3.221 2.014 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.229 1.470 4.367 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.999 2.713 4.489 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.667 2.249 4.902 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.943 4.495 4.924 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.850 5.362 3.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.418 7.233 4.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.278 7.769 3.131 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -6.541 8.723 3.499 1.00 0.00 H new ATOM 301 N GLY A 22 -2.465 1.491 1.865 1.00 0.00 N ATOM 302 CA GLY A 22 -1.085 1.612 1.384 1.00 0.00 C ATOM 303 C GLY A 22 -0.047 0.914 2.244 1.00 0.00 C ATOM 304 O GLY A 22 1.078 1.402 2.352 1.00 0.00 O ATOM 0 H GLY A 22 -2.771 0.531 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.031 1.207 0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.830 2.670 1.318 1.00 0.00 H new ATOM 308 N TRP A 23 -0.390 -0.204 2.882 1.00 0.00 N ATOM 309 CA TRP A 23 0.550 -0.872 3.776 1.00 0.00 C ATOM 310 C TRP A 23 0.673 -2.355 3.426 1.00 0.00 C ATOM 311 O TRP A 23 -0.167 -2.890 2.715 1.00 0.00 O ATOM 312 CB TRP A 23 0.077 -0.615 5.203 1.00 0.00 C ATOM 313 CG TRP A 23 -0.070 0.836 5.564 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.192 1.579 5.421 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.920 1.738 6.138 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.018 2.772 6.089 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.278 2.952 6.502 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.294 1.651 6.408 1.00 0.00 C ATOM 319 CZ2 TRP A 23 0.950 4.006 7.135 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.991 2.693 7.048 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.314 3.861 7.439 1.00 0.00 C ATOM 0 H TRP A 23 -1.299 -0.660 2.798 1.00 0.00 H new ATOM 0 HA TRP A 23 1.559 -0.475 3.667 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.883 -1.110 5.348 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.782 -1.078 5.894 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.076 1.286 4.875 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.767 3.444 6.257 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.831 0.761 6.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.427 4.917 7.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.049 2.595 7.239 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.839 4.642 7.970 1.00 0.00 H new ATOM 332 N CYS A 24 1.723 -3.030 3.888 1.00 0.00 N ATOM 333 CA CYS A 24 2.105 -4.342 3.375 1.00 0.00 C ATOM 334 C CYS A 24 1.699 -5.469 4.319 1.00 0.00 C ATOM 335 O CYS A 24 2.113 -5.460 5.481 1.00 0.00 O ATOM 336 CB CYS A 24 3.616 -4.356 3.143 1.00 0.00 C ATOM 337 SG CYS A 24 4.153 -3.247 1.820 1.00 0.00 S ATOM 0 H CYS A 24 2.332 -2.682 4.628 1.00 0.00 H new ATOM 0 HA CYS A 24 1.577 -4.515 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.120 -4.076 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.929 -5.372 2.904 1.00 0.00 H new ATOM 342 N GLY A 25 0.929 -6.444 3.821 1.00 0.00 N ATOM 343 CA GLY A 25 0.350 -7.498 4.658 1.00 0.00 C ATOM 344 C GLY A 25 0.078 -8.800 3.910 1.00 0.00 C ATOM 345 O GLY A 25 0.084 -8.830 2.686 1.00 0.00 O ATOM 0 H GLY A 25 0.692 -6.523 2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.026 -7.702 5.489 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.584 -7.135 5.088 1.00 0.00 H new ATOM 349 N SER A 26 -0.193 -9.893 4.626 1.00 0.00 N ATOM 350 CA SER A 26 -0.432 -11.211 4.024 1.00 0.00 C ATOM 351 C SER A 26 -1.887 -11.652 4.193 1.00 0.00 C ATOM 352 O SER A 26 -2.143 -12.834 4.426 1.00 0.00 O ATOM 353 CB SER A 26 0.510 -12.244 4.657 1.00 0.00 C ATOM 354 OG SER A 26 0.029 -12.629 5.925 1.00 0.00 O ATOM 0 H SER A 26 -0.254 -9.891 5.644 1.00 0.00 H new ATOM 0 HA SER A 26 -0.232 -11.138 2.955 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.591 -13.118 4.010 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.511 -11.824 4.752 1.00 0.00 H new ATOM 0 HG SER A 26 -0.757 -13.204 5.816 1.00 0.00 H new ATOM 360 N THR A 27 -2.816 -10.698 4.246 1.00 0.00 N ATOM 361 CA THR A 27 -4.135 -10.886 4.849 1.00 0.00 C ATOM 362 C THR A 27 -5.174 -10.028 4.124 1.00 0.00 C ATOM 363 O THR A 27 -4.824 -9.064 3.441 1.00 0.00 O ATOM 364 CB THR A 27 -4.049 -10.494 6.329 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.536 -9.192 6.423 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.068 -11.370 7.111 1.00 0.00 C ATOM 0 H THR A 27 -2.672 -9.762 3.867 1.00 0.00 H new ATOM 0 HA THR A 27 -4.443 -11.928 4.762 1.00 0.00 H new ATOM 0 HB THR A 27 -5.054 -10.600 6.738 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.919 -8.745 7.206 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.045 -11.050 8.153 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.387 -12.411 7.058 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.071 -11.274 6.680 1.00 0.00 H new ATOM 374 N ASP A 28 -6.463 -10.366 4.214 1.00 0.00 N ATOM 375 CA ASP A 28 -7.450 -9.799 3.287 1.00 0.00 C ATOM 376 C ASP A 28 -7.674 -8.295 3.489 1.00 0.00 C ATOM 377 O ASP A 28 -7.850 -7.552 2.531 1.00 0.00 O ATOM 378 CB ASP A 28 -8.763 -10.583 3.370 1.00 0.00 C ATOM 379 CG ASP A 28 -9.730 -10.194 2.247 1.00 0.00 C ATOM 380 OD1 ASP A 28 -9.245 -9.750 1.179 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.949 -10.344 2.468 1.00 0.00 O ATOM 0 H ASP A 28 -6.843 -11.015 4.903 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.043 -9.900 2.281 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.553 -11.651 3.315 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.235 -10.401 4.335 1.00 0.00 H new ATOM 386 N GLU A 29 -7.532 -7.780 4.706 1.00 0.00 N ATOM 387 CA GLU A 29 -7.552 -6.339 4.934 1.00 0.00 C ATOM 388 C GLU A 29 -6.319 -5.622 4.343 1.00 0.00 C ATOM 389 O GLU A 29 -6.306 -4.392 4.249 1.00 0.00 O ATOM 390 CB GLU A 29 -7.824 -6.037 6.421 1.00 0.00 C ATOM 391 CG GLU A 29 -6.685 -6.294 7.420 1.00 0.00 C ATOM 392 CD GLU A 29 -6.220 -7.753 7.544 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.939 -8.667 7.084 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.095 -7.955 8.053 1.00 0.00 O ATOM 0 H GLU A 29 -7.402 -8.339 5.549 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.385 -5.910 4.377 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.113 -4.989 6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.684 -6.630 6.732 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.830 -5.683 7.131 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.005 -5.950 8.403 1.00 0.00 H new ATOM 401 N TYR A 30 -5.328 -6.378 3.846 1.00 0.00 N ATOM 402 CA TYR A 30 -4.214 -5.869 3.045 1.00 0.00 C ATOM 403 C TYR A 30 -4.263 -6.339 1.581 1.00 0.00 C ATOM 404 O TYR A 30 -3.664 -5.695 0.725 1.00 0.00 O ATOM 405 CB TYR A 30 -2.879 -6.256 3.693 1.00 0.00 C ATOM 406 CG TYR A 30 -2.638 -5.594 5.036 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.317 -6.051 6.174 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.714 -4.544 5.164 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.138 -5.415 7.414 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.551 -3.888 6.398 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.297 -4.302 7.512 1.00 0.00 C ATOM 412 OH TYR A 30 -2.264 -3.587 8.665 1.00 0.00 O ATOM 0 H TYR A 30 -5.282 -7.386 3.996 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.307 -4.783 3.023 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.847 -7.338 3.821 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.067 -5.991 3.016 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.983 -6.898 6.097 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.126 -4.239 4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.649 -5.785 8.290 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.854 -3.068 6.488 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.629 -2.846 8.572 1.00 0.00 H new ATOM 422 N CYS A 31 -4.981 -7.418 1.250 1.00 0.00 N ATOM 423 CA CYS A 31 -5.194 -7.846 -0.133 1.00 0.00 C ATOM 424 C CYS A 31 -6.433 -7.202 -0.773 1.00 0.00 C ATOM 425 O CYS A 31 -6.538 -7.153 -1.996 1.00 0.00 O ATOM 426 CB CYS A 31 -5.300 -9.371 -0.168 1.00 0.00 C ATOM 427 SG CYS A 31 -3.931 -10.296 0.595 1.00 0.00 S ATOM 0 H CYS A 31 -5.432 -8.020 1.939 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.341 -7.512 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.226 -9.660 0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.385 -9.684 -1.209 1.00 0.00 H new ATOM 432 N SER A 32 -7.355 -6.676 0.035 1.00 0.00 N ATOM 433 CA SER A 32 -8.539 -6.013 -0.482 1.00 0.00 C ATOM 434 C SER A 32 -9.104 -5.043 0.547 1.00 0.00 C ATOM 435 O SER A 32 -8.956 -3.832 0.402 1.00 0.00 O ATOM 436 CB SER A 32 -9.593 -7.041 -0.903 1.00 0.00 C ATOM 437 OG SER A 32 -10.293 -7.584 0.194 1.00 0.00 O ATOM 0 H SER A 32 -7.298 -6.700 1.053 1.00 0.00 H new ATOM 0 HA SER A 32 -8.254 -5.440 -1.365 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.302 -6.570 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.109 -7.847 -1.454 1.00 0.00 H new ATOM 0 HG SER A 32 -9.846 -8.403 0.494 1.00 0.00 H new