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= -1.37 X(o=-1.4,f=-1.3!) USER MOD Single : A 6 GLN : amide:sc= 1.34 K(o=1.3,f=-6.6!) USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= 1.31 (180deg=0.408) USER MOD Single : A 14 ASN : amide:sc= -0.151 K(o=-0.15,f=-2.7!) USER MOD Single : A 15 ASN : amide:sc= -0.0223 X(o=-0.022,f=-0.19) USER MOD Single : A 19 SER OG : rot 110:sc= 1.01 USER MOD Single : A 20 GLN : amide:sc= 0.674 K(o=0.67,f=-8.3!) USER MOD Single : A 26 SER OG : rot -47:sc= 0.989 USER MOD Single : A 27 THR OG1 : rot 114:sc= 1.21 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 22:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.787 1.734 2.558 1.00 0.00 N ATOM 19 CA GLN A 2 4.516 0.912 1.602 1.00 0.00 C ATOM 20 C GLN A 2 4.086 1.195 0.172 1.00 0.00 C ATOM 21 O GLN A 2 4.921 1.596 -0.638 1.00 0.00 O ATOM 22 CB GLN A 2 4.339 -0.580 1.905 1.00 0.00 C ATOM 23 CG GLN A 2 5.135 -1.033 3.133 1.00 0.00 C ATOM 24 CD GLN A 2 4.352 -0.901 4.435 1.00 0.00 C ATOM 25 OE1 GLN A 2 4.182 0.179 4.990 1.00 0.00 O ATOM 26 NE2 GLN A 2 3.964 -2.027 5.005 1.00 0.00 N ATOM 0 HA GLN A 2 5.569 1.173 1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.282 -0.791 2.065 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.653 -1.162 1.039 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.436 -2.072 3.001 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.049 -0.443 3.204 1.00 0.00 H new ATOM 0 HE21 GLN A 2 4.113 -2.917 4.530 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.515 -2.007 5.921 1.00 0.00 H new ATOM 35 N CYS A 3 2.816 0.948 -0.145 1.00 0.00 N ATOM 36 CA CYS A 3 2.397 0.590 -1.497 1.00 0.00 C ATOM 37 C CYS A 3 1.138 1.323 -1.990 1.00 0.00 C ATOM 38 O CYS A 3 0.405 1.929 -1.214 1.00 0.00 O ATOM 39 CB CYS A 3 2.175 -0.928 -1.509 1.00 0.00 C ATOM 40 SG CYS A 3 0.799 -1.462 -0.454 1.00 0.00 S ATOM 0 H CYS A 3 2.050 0.991 0.528 1.00 0.00 H new ATOM 0 HA CYS A 3 3.180 0.900 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.986 -1.252 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.088 -1.424 -1.181 1.00 0.00 H new ATOM 45 N GLY A 4 0.881 1.267 -3.300 1.00 0.00 N ATOM 46 CA GLY A 4 -0.305 1.868 -3.911 1.00 0.00 C ATOM 47 C GLY A 4 -0.133 3.344 -4.299 1.00 0.00 C ATOM 48 O GLY A 4 0.915 3.957 -4.082 1.00 0.00 O ATOM 0 H GLY A 4 1.494 0.801 -3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.570 1.298 -4.802 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.141 1.781 -3.217 1.00 0.00 H new ATOM 52 N ARG A 5 -1.179 3.935 -4.894 1.00 0.00 N ATOM 53 CA ARG A 5 -1.193 5.322 -5.389 1.00 0.00 C ATOM 54 C ARG A 5 -0.667 6.303 -4.346 1.00 0.00 C ATOM 55 O ARG A 5 0.249 7.078 -4.627 1.00 0.00 O ATOM 56 CB ARG A 5 -2.623 5.681 -5.840 1.00 0.00 C ATOM 57 CG ARG A 5 -2.950 7.183 -5.837 1.00 0.00 C ATOM 58 CD ARG A 5 -2.022 8.034 -6.713 1.00 0.00 C ATOM 59 NE ARG A 5 -2.138 9.458 -6.353 1.00 0.00 N ATOM 60 CZ ARG A 5 -1.255 10.209 -5.702 1.00 0.00 C ATOM 61 NH1 ARG A 5 -0.154 9.722 -5.180 1.00 0.00 N ATOM 62 NH2 ARG A 5 -1.479 11.495 -5.550 1.00 0.00 N ATOM 0 H ARG A 5 -2.063 3.450 -5.049 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.520 5.399 -6.243 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.778 5.293 -6.847 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.332 5.169 -5.189 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.977 7.320 -6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.901 7.551 -4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.991 7.704 -6.589 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.276 7.896 -7.764 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.000 9.924 -6.638 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.054 8.727 -5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.494 10.338 -4.689 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.328 11.913 -5.931 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.804 12.075 -5.051 1.00 0.00 H new ATOM 76 N GLN A 6 -1.239 6.278 -3.148 1.00 0.00 N ATOM 77 CA GLN A 6 -0.851 7.154 -2.045 1.00 0.00 C ATOM 78 C GLN A 6 0.609 6.956 -1.618 1.00 0.00 C ATOM 79 O GLN A 6 1.189 7.832 -0.987 1.00 0.00 O ATOM 80 CB GLN A 6 -1.811 6.960 -0.862 1.00 0.00 C ATOM 81 CG GLN A 6 -1.798 5.543 -0.260 1.00 0.00 C ATOM 82 CD GLN A 6 -2.847 4.613 -0.870 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.921 4.424 -2.079 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.672 4.023 -0.033 1.00 0.00 N ATOM 0 H GLN A 6 -1.998 5.639 -2.910 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.925 8.183 -2.398 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.555 7.676 -0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.824 7.193 -1.189 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.810 5.106 -0.401 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.965 5.612 0.815 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.592 4.195 0.969 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.392 3.393 -0.386 1.00 0.00 H new ATOM 93 N ALA A 7 1.224 5.842 -2.021 1.00 0.00 N ATOM 94 CA ALA A 7 2.617 5.529 -1.773 1.00 0.00 C ATOM 95 C ALA A 7 3.481 5.779 -3.016 1.00 0.00 C ATOM 96 O ALA A 7 4.585 5.238 -3.112 1.00 0.00 O ATOM 97 CB ALA A 7 2.667 4.062 -1.364 1.00 0.00 C ATOM 0 H ALA A 7 0.741 5.113 -2.547 1.00 0.00 H new ATOM 0 HA ALA A 7 3.019 6.171 -0.989 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.699 3.775 -1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.069 3.915 -0.464 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.268 3.446 -2.170 1.00 0.00 H new ATOM 103 N GLY A 8 2.967 6.514 -4.010 1.00 0.00 N ATOM 104 CA GLY A 8 3.692 6.793 -5.245 1.00 0.00 C ATOM 105 C GLY A 8 3.634 5.647 -6.255 1.00 0.00 C ATOM 106 O GLY A 8 4.387 5.655 -7.221 1.00 0.00 O ATOM 0 H GLY A 8 2.036 6.930 -3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.281 7.693 -5.703 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.734 7.004 -5.006 1.00 0.00 H new ATOM 110 N GLY A 9 2.778 4.642 -6.038 1.00 0.00 N ATOM 111 CA GLY A 9 2.712 3.470 -6.909 1.00 0.00 C ATOM 112 C GLY A 9 3.660 2.346 -6.484 1.00 0.00 C ATOM 113 O GLY A 9 3.782 1.353 -7.196 1.00 0.00 O ATOM 0 H GLY A 9 2.118 4.620 -5.260 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.690 3.090 -6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.950 3.770 -7.929 1.00 0.00 H new ATOM 117 N LYS A 10 4.329 2.476 -5.329 1.00 0.00 N ATOM 118 CA LYS A 10 5.173 1.411 -4.778 1.00 0.00 C ATOM 119 C LYS A 10 4.378 0.118 -4.526 1.00 0.00 C ATOM 120 O LYS A 10 3.147 0.122 -4.456 1.00 0.00 O ATOM 121 CB LYS A 10 5.835 1.906 -3.484 1.00 0.00 C ATOM 122 CG LYS A 10 7.021 2.855 -3.725 1.00 0.00 C ATOM 123 CD LYS A 10 7.894 3.042 -2.467 1.00 0.00 C ATOM 124 CE LYS A 10 7.477 4.170 -1.511 1.00 0.00 C ATOM 125 NZ LYS A 10 6.065 4.064 -1.097 1.00 0.00 N ATOM 0 H LYS A 10 4.299 3.319 -4.755 1.00 0.00 H new ATOM 0 HA LYS A 10 5.942 1.169 -5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.089 2.417 -2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.179 1.046 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.636 2.464 -4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.645 3.825 -4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.897 2.105 -1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.920 3.226 -2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.114 4.148 -0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.639 5.132 -1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.910 4.637 -0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.452 4.410 -1.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.837 3.070 -0.893 1.00 0.00 H new ATOM 139 N LEU A 11 5.104 -0.985 -4.335 1.00 0.00 N ATOM 140 CA LEU A 11 4.570 -2.329 -4.111 1.00 0.00 C ATOM 141 C LEU A 11 4.962 -2.843 -2.716 1.00 0.00 C ATOM 142 O LEU A 11 5.574 -2.122 -1.933 1.00 0.00 O ATOM 143 CB LEU A 11 5.086 -3.261 -5.222 1.00 0.00 C ATOM 144 CG LEU A 11 4.758 -2.777 -6.644 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.325 -3.771 -7.654 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.251 -2.671 -6.875 1.00 0.00 C ATOM 0 H LEU A 11 6.124 -0.965 -4.332 1.00 0.00 H new ATOM 0 HA LEU A 11 3.481 -2.305 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.167 -3.363 -5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.658 -4.253 -5.079 1.00 0.00 H new ATOM 0 HG LEU A 11 5.200 -1.788 -6.767 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.096 -3.433 -8.665 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.406 -3.839 -7.530 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.879 -4.752 -7.489 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.062 -2.326 -7.892 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.791 -3.649 -6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.823 -1.962 -6.166 1.00 0.00 H new ATOM 158 N CYS A 12 4.593 -4.087 -2.399 1.00 0.00 N ATOM 159 CA CYS A 12 4.949 -4.734 -1.139 1.00 0.00 C ATOM 160 C CYS A 12 6.163 -5.659 -1.282 1.00 0.00 C ATOM 161 O CYS A 12 6.488 -6.089 -2.389 1.00 0.00 O ATOM 162 CB CYS A 12 3.730 -5.514 -0.644 1.00 0.00 C ATOM 163 SG CYS A 12 2.518 -4.447 0.157 1.00 0.00 S ATOM 0 H CYS A 12 4.034 -4.676 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 12 5.233 -3.969 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.262 -6.025 -1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.053 -6.284 0.057 1.00 0.00 H new ATOM 168 N PRO A 13 6.828 -5.994 -0.165 1.00 0.00 N ATOM 169 CA PRO A 13 8.020 -6.823 -0.181 1.00 0.00 C ATOM 170 C PRO A 13 7.690 -8.319 -0.236 1.00 0.00 C ATOM 171 O PRO A 13 6.574 -8.750 0.074 1.00 0.00 O ATOM 172 CB PRO A 13 8.761 -6.459 1.110 1.00 0.00 C ATOM 173 CG PRO A 13 7.618 -6.144 2.074 1.00 0.00 C ATOM 174 CD PRO A 13 6.588 -5.467 1.170 1.00 0.00 C ATOM 0 HA PRO A 13 8.622 -6.641 -1.071 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.378 -7.283 1.469 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.421 -5.603 0.971 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.219 -7.047 2.536 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.940 -5.487 2.882 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.573 -5.686 1.501 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.702 -4.383 1.189 1.00 0.00 H new ATOM 182 N ASN A 14 8.721 -9.099 -0.584 1.00 0.00 N ATOM 183 CA ASN A 14 8.785 -10.560 -0.660 1.00 0.00 C ATOM 184 C ASN A 14 7.648 -11.197 -1.467 1.00 0.00 C ATOM 185 O ASN A 14 7.871 -11.720 -2.555 1.00 0.00 O ATOM 186 CB ASN A 14 8.883 -11.142 0.761 1.00 0.00 C ATOM 187 CG ASN A 14 10.168 -10.734 1.464 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.869 -9.817 1.063 1.00 0.00 O ATOM 189 ND2 ASN A 14 10.517 -11.415 2.537 1.00 0.00 N ATOM 0 H ASN A 14 9.615 -8.681 -0.844 1.00 0.00 H new ATOM 0 HA ASN A 14 9.685 -10.814 -1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.028 -10.807 1.348 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.829 -12.229 0.710 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.375 -11.177 3.035 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.930 -12.180 2.869 1.00 0.00 H new ATOM 196 N ASN A 15 6.442 -11.175 -0.910 1.00 0.00 N ATOM 197 CA ASN A 15 5.251 -11.801 -1.462 1.00 0.00 C ATOM 198 C ASN A 15 3.953 -11.302 -0.798 1.00 0.00 C ATOM 199 O ASN A 15 2.947 -12.011 -0.857 1.00 0.00 O ATOM 200 CB ASN A 15 5.394 -13.329 -1.323 1.00 0.00 C ATOM 201 CG ASN A 15 5.370 -13.792 0.125 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.388 -14.114 0.718 1.00 0.00 O ATOM 203 ND2 ASN A 15 4.199 -13.820 0.732 1.00 0.00 N ATOM 0 H ASN A 15 6.263 -10.700 -0.025 1.00 0.00 H new ATOM 0 HA ASN A 15 5.170 -11.524 -2.513 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.586 -13.816 -1.869 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.329 -13.646 -1.786 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.137 -14.113 1.707 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.356 -13.549 0.226 1.00 0.00 H new ATOM 210 N LEU A 16 3.960 -10.181 -0.063 1.00 0.00 N ATOM 211 CA LEU A 16 2.789 -9.836 0.733 1.00 0.00 C ATOM 212 C LEU A 16 1.716 -9.127 -0.100 1.00 0.00 C ATOM 213 O LEU A 16 2.001 -8.484 -1.107 1.00 0.00 O ATOM 214 CB LEU A 16 3.201 -8.948 1.911 1.00 0.00 C ATOM 215 CG LEU A 16 4.321 -9.498 2.809 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.596 -8.490 3.923 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.937 -10.822 3.467 1.00 0.00 C ATOM 0 H LEU A 16 4.737 -9.523 -0.007 1.00 0.00 H new ATOM 0 HA LEU A 16 2.359 -10.767 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.518 -7.982 1.519 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.322 -8.768 2.530 1.00 0.00 H new ATOM 0 HG LEU A 16 5.195 -9.663 2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.389 -8.868 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.905 -7.540 3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.690 -8.341 4.511 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.760 -11.170 4.091 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.050 -10.678 4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.727 -11.564 2.696 1.00 0.00 H new ATOM 229 N CYS A 17 0.478 -9.170 0.392 1.00 0.00 N ATOM 230 CA CYS A 17 -0.594 -8.331 -0.119 1.00 0.00 C ATOM 231 C CYS A 17 -0.392 -6.879 0.342 1.00 0.00 C ATOM 232 O CYS A 17 0.363 -6.624 1.282 1.00 0.00 O ATOM 233 CB CYS A 17 -1.954 -8.841 0.365 1.00 0.00 C ATOM 234 SG CYS A 17 -2.519 -10.480 -0.146 1.00 0.00 S ATOM 0 H CYS A 17 0.195 -9.787 1.154 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.572 -8.370 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.941 -8.824 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.707 -8.121 0.044 1.00 0.00 H new ATOM 239 N CYS A 18 -1.135 -5.966 -0.285 1.00 0.00 N ATOM 240 CA CYS A 18 -1.011 -4.512 -0.226 1.00 0.00 C ATOM 241 C CYS A 18 -2.386 -3.912 0.062 1.00 0.00 C ATOM 242 O CYS A 18 -3.271 -3.965 -0.791 1.00 0.00 O ATOM 243 CB CYS A 18 -0.504 -3.992 -1.581 1.00 0.00 C ATOM 244 SG CYS A 18 -0.576 -2.185 -1.767 1.00 0.00 S ATOM 0 H CYS A 18 -1.901 -6.249 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.310 -4.229 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.527 -4.318 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.093 -4.451 -2.376 1.00 0.00 H new ATOM 249 N SER A 19 -2.588 -3.361 1.258 1.00 0.00 N ATOM 250 CA SER A 19 -3.882 -2.816 1.638 1.00 0.00 C ATOM 251 C SER A 19 -4.283 -1.636 0.770 1.00 0.00 C ATOM 252 O SER A 19 -3.458 -0.819 0.367 1.00 0.00 O ATOM 253 CB SER A 19 -3.866 -2.385 3.105 1.00 0.00 C ATOM 254 OG SER A 19 -2.885 -1.424 3.371 1.00 0.00 O ATOM 0 H SER A 19 -1.869 -3.282 1.978 1.00 0.00 H new ATOM 0 HA SER A 19 -4.617 -3.607 1.492 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.844 -1.985 3.373 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.695 -3.258 3.735 1.00 0.00 H new ATOM 0 HG SER A 19 -3.313 -0.562 3.556 1.00 0.00 H new ATOM 260 N GLN A 20 -5.594 -1.495 0.577 1.00 0.00 N ATOM 261 CA GLN A 20 -6.224 -0.311 0.002 1.00 0.00 C ATOM 262 C GLN A 20 -5.680 0.998 0.602 1.00 0.00 C ATOM 263 O GLN A 20 -5.539 1.994 -0.110 1.00 0.00 O ATOM 264 CB GLN A 20 -7.755 -0.448 0.142 1.00 0.00 C ATOM 265 CG GLN A 20 -8.328 -0.351 1.570 1.00 0.00 C ATOM 266 CD GLN A 20 -7.614 -1.235 2.588 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.836 -0.742 3.391 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.760 -2.546 2.527 1.00 0.00 N ATOM 0 H GLN A 20 -6.264 -2.223 0.824 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.974 -0.251 -1.057 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.224 0.325 -0.467 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.051 -1.408 -0.280 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.273 0.686 1.903 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.383 -0.622 1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.410 -2.956 1.856 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.223 -3.149 3.151 1.00 0.00 H new ATOM 277 N TRP A 21 -5.306 0.996 1.888 1.00 0.00 N ATOM 278 CA TRP A 21 -4.713 2.167 2.521 1.00 0.00 C ATOM 279 C TRP A 21 -3.199 2.311 2.325 1.00 0.00 C ATOM 280 O TRP A 21 -2.705 3.427 2.487 1.00 0.00 O ATOM 281 CB TRP A 21 -5.110 2.256 3.996 1.00 0.00 C ATOM 282 CG TRP A 21 -5.718 3.581 4.315 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.026 3.882 4.161 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.056 4.825 4.699 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.222 5.222 4.443 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.040 5.854 4.758 1.00 0.00 C ATOM 287 CE3 TRP A 21 -3.721 5.198 4.965 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -5.722 7.184 5.068 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -3.387 6.534 5.261 1.00 0.00 C ATOM 290 CH2 TRP A 21 -4.379 7.529 5.283 1.00 0.00 C ATOM 0 H TRP A 21 -5.407 0.191 2.507 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.134 3.023 1.993 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.818 1.462 4.233 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.232 2.096 4.621 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.797 3.186 3.865 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.131 5.685 4.420 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.944 4.448 4.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -6.499 7.931 5.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.361 6.796 5.473 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -4.108 8.558 5.465 1.00 0.00 H new ATOM 301 N GLY A 22 -2.483 1.283 1.859 1.00 0.00 N ATOM 302 CA GLY A 22 -1.112 1.434 1.360 1.00 0.00 C ATOM 303 C GLY A 22 -0.043 0.700 2.165 1.00 0.00 C ATOM 304 O GLY A 22 1.134 1.066 2.112 1.00 0.00 O ATOM 0 H GLY A 22 -2.835 0.327 1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.076 1.079 0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.864 2.495 1.340 1.00 0.00 H new ATOM 308 N TRP A 23 -0.427 -0.320 2.928 1.00 0.00 N ATOM 309 CA TRP A 23 0.471 -1.037 3.833 1.00 0.00 C ATOM 310 C TRP A 23 0.551 -2.508 3.413 1.00 0.00 C ATOM 311 O TRP A 23 -0.190 -2.926 2.529 1.00 0.00 O ATOM 312 CB TRP A 23 -0.067 -0.864 5.252 1.00 0.00 C ATOM 313 CG TRP A 23 -0.450 0.537 5.637 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.680 1.082 5.500 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.387 1.593 6.192 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.697 2.321 6.103 1.00 0.00 N ATOM 317 CE2 TRP A 23 -0.432 2.723 6.471 1.00 0.00 C ATOM 318 CE3 TRP A 23 1.754 1.704 6.512 1.00 0.00 C ATOM 319 CZ2 TRP A 23 0.083 3.908 7.015 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.272 2.859 7.132 1.00 0.00 C ATOM 321 CH2 TRP A 23 1.443 3.970 7.362 1.00 0.00 C ATOM 0 H TRP A 23 -1.382 -0.677 2.936 1.00 0.00 H new ATOM 0 HA TRP A 23 1.486 -0.641 3.793 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.940 -1.505 5.370 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.688 -1.220 5.953 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.517 0.619 4.998 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.541 2.872 6.258 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.420 0.887 6.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.559 4.764 7.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.309 2.890 7.431 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.850 4.868 7.804 1.00 0.00 H new ATOM 332 N CYS A 24 1.413 -3.327 4.021 1.00 0.00 N ATOM 333 CA CYS A 24 1.629 -4.693 3.530 1.00 0.00 C ATOM 334 C CYS A 24 1.246 -5.750 4.559 1.00 0.00 C ATOM 335 O CYS A 24 1.391 -5.528 5.760 1.00 0.00 O ATOM 336 CB CYS A 24 3.083 -4.859 3.101 1.00 0.00 C ATOM 337 SG CYS A 24 3.533 -3.734 1.765 1.00 0.00 S ATOM 0 H CYS A 24 1.965 -3.075 4.841 1.00 0.00 H new ATOM 0 HA CYS A 24 0.975 -4.844 2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.735 -4.683 3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.250 -5.887 2.780 1.00 0.00 H new ATOM 342 N GLY A 25 0.773 -6.908 4.089 1.00 0.00 N ATOM 343 CA GLY A 25 0.171 -7.880 4.999 1.00 0.00 C ATOM 344 C GLY A 25 0.280 -9.338 4.583 1.00 0.00 C ATOM 345 O GLY A 25 0.857 -10.144 5.301 1.00 0.00 O ATOM 0 H GLY A 25 0.794 -7.189 3.109 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.635 -7.767 5.979 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.884 -7.634 5.116 1.00 0.00 H new ATOM 349 N SER A 26 -0.346 -9.680 3.455 1.00 0.00 N ATOM 350 CA SER A 26 -0.666 -11.060 3.052 1.00 0.00 C ATOM 351 C SER A 26 -1.919 -11.612 3.735 1.00 0.00 C ATOM 352 O SER A 26 -2.164 -12.814 3.645 1.00 0.00 O ATOM 353 CB SER A 26 0.495 -12.038 3.258 1.00 0.00 C ATOM 354 OG SER A 26 0.205 -13.229 2.559 1.00 0.00 O ATOM 0 H SER A 26 -0.655 -8.987 2.773 1.00 0.00 H new ATOM 0 HA SER A 26 -0.862 -10.982 1.983 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.426 -11.603 2.895 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.632 -12.245 4.319 1.00 0.00 H new ATOM 0 HG SER A 26 -0.716 -13.505 2.750 1.00 0.00 H new ATOM 360 N THR A 27 -2.708 -10.765 4.402 1.00 0.00 N ATOM 361 CA THR A 27 -3.966 -11.165 5.029 1.00 0.00 C ATOM 362 C THR A 27 -5.110 -10.303 4.504 1.00 0.00 C ATOM 363 O THR A 27 -4.885 -9.197 4.016 1.00 0.00 O ATOM 364 CB THR A 27 -3.881 -11.041 6.561 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.042 -9.703 6.971 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.534 -11.535 7.096 1.00 0.00 C ATOM 0 H THR A 27 -2.488 -9.776 4.522 1.00 0.00 H new ATOM 0 HA THR A 27 -4.155 -12.209 4.777 1.00 0.00 H new ATOM 0 HB THR A 27 -4.684 -11.659 6.962 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.878 -9.613 7.474 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.513 -11.431 8.181 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.399 -12.583 6.829 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.730 -10.943 6.659 1.00 0.00 H new ATOM 374 N ASP A 28 -6.337 -10.806 4.643 1.00 0.00 N ATOM 375 CA ASP A 28 -7.608 -10.074 4.604 1.00 0.00 C ATOM 376 C ASP A 28 -7.544 -8.559 4.332 1.00 0.00 C ATOM 377 O ASP A 28 -7.715 -8.135 3.189 1.00 0.00 O ATOM 378 CB ASP A 28 -8.343 -10.377 5.923 1.00 0.00 C ATOM 379 CG ASP A 28 -7.359 -10.413 7.100 1.00 0.00 C ATOM 380 OD1 ASP A 28 -6.625 -9.408 7.272 1.00 0.00 O ATOM 381 OD2 ASP A 28 -7.235 -11.492 7.711 1.00 0.00 O ATOM 0 H ASP A 28 -6.481 -11.804 4.796 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.144 -10.432 3.725 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.104 -9.618 6.103 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.859 -11.334 5.845 1.00 0.00 H new ATOM 386 N GLU A 29 -7.317 -7.725 5.349 1.00 0.00 N ATOM 387 CA GLU A 29 -7.425 -6.268 5.214 1.00 0.00 C ATOM 388 C GLU A 29 -6.314 -5.682 4.329 1.00 0.00 C ATOM 389 O GLU A 29 -6.410 -4.543 3.866 1.00 0.00 O ATOM 390 CB GLU A 29 -7.469 -5.624 6.610 1.00 0.00 C ATOM 391 CG GLU A 29 -8.192 -4.270 6.584 1.00 0.00 C ATOM 392 CD GLU A 29 -8.352 -3.686 7.993 1.00 0.00 C ATOM 393 OE1 GLU A 29 -9.101 -4.295 8.785 1.00 0.00 O ATOM 394 OE2 GLU A 29 -7.735 -2.628 8.266 1.00 0.00 O ATOM 0 H GLU A 29 -7.055 -8.036 6.284 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.357 -6.034 4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.975 -6.294 7.305 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.453 -5.488 6.981 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.633 -3.571 5.961 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.174 -4.390 6.126 1.00 0.00 H new ATOM 401 N TYR A 30 -5.297 -6.491 4.015 1.00 0.00 N ATOM 402 CA TYR A 30 -4.237 -6.158 3.077 1.00 0.00 C ATOM 403 C TYR A 30 -4.415 -6.854 1.727 1.00 0.00 C ATOM 404 O TYR A 30 -3.868 -6.377 0.740 1.00 0.00 O ATOM 405 CB TYR A 30 -2.881 -6.509 3.689 1.00 0.00 C ATOM 406 CG TYR A 30 -2.626 -5.875 5.044 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.091 -6.508 6.211 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.838 -4.714 5.146 1.00 0.00 C ATOM 409 CE1 TYR A 30 -2.795 -5.964 7.474 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.508 -4.197 6.414 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.018 -4.802 7.572 1.00 0.00 C ATOM 412 OH TYR A 30 -1.842 -4.206 8.781 1.00 0.00 O ATOM 0 H TYR A 30 -5.192 -7.420 4.422 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.286 -5.086 2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.809 -7.592 3.788 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.094 -6.199 3.002 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.676 -7.413 6.137 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.486 -4.219 4.253 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.167 -6.442 8.368 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.862 -3.335 6.495 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.277 -3.412 8.675 1.00 0.00 H new ATOM 422 N CYS A 31 -5.181 -7.946 1.634 1.00 0.00 N ATOM 423 CA CYS A 31 -5.507 -8.570 0.357 1.00 0.00 C ATOM 424 C CYS A 31 -6.834 -8.040 -0.210 1.00 0.00 C ATOM 425 O CYS A 31 -7.137 -8.259 -1.380 1.00 0.00 O ATOM 426 CB CYS A 31 -5.541 -10.088 0.543 1.00 0.00 C ATOM 427 SG CYS A 31 -4.028 -10.871 1.180 1.00 0.00 S ATOM 0 H CYS A 31 -5.589 -8.417 2.441 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.739 -8.315 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.359 -10.329 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.780 -10.543 -0.418 1.00 0.00 H new ATOM 432 N SER A 32 -7.625 -7.327 0.597 1.00 0.00 N ATOM 433 CA SER A 32 -8.829 -6.601 0.187 1.00 0.00 C ATOM 434 C SER A 32 -9.250 -5.625 1.283 1.00 0.00 C ATOM 435 O SER A 32 -9.163 -4.408 1.104 1.00 0.00 O ATOM 436 CB SER A 32 -9.975 -7.571 -0.113 1.00 0.00 C ATOM 437 OG SER A 32 -9.823 -8.125 -1.403 1.00 0.00 O ATOM 0 H SER A 32 -7.435 -7.237 1.595 1.00 0.00 H new ATOM 0 HA SER A 32 -8.600 -6.045 -0.722 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.992 -8.366 0.632 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.930 -7.049 -0.044 1.00 0.00 H new ATOM 0 HG SER A 32 -8.884 -8.063 -1.677 1.00 0.00 H new