USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 187 hydrogens (37 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 NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 TYR C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 HIS C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 22 HYP H : A 22 HYP N : A 21 HYP C :(H bumps) USER MOD NoAdj-H: A 27 HYP H : A 27 HYP N : A 26 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HYP OD1 : rot -90:sc= 0 USER MOD Single : A 22 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -42:sc= 0.0494 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.676 -7.421 1.196 1.00 0.00 N ATOM 2 CA GLY A 1 6.738 -8.556 1.106 1.00 0.00 C ATOM 3 C GLY A 1 5.290 -8.107 1.348 1.00 0.00 C ATOM 4 O GLY A 1 4.868 -7.986 2.503 1.00 0.00 O ATOM 0 H1 GLY A 1 8.646 -7.758 1.028 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.428 -6.708 0.481 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.617 -6.996 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.817 -9.018 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.012 -9.315 1.838 1.00 0.00 H new ATOM 9 N CYS A 2 4.541 -7.871 0.254 1.00 0.00 N ATOM 10 CA CYS A 2 3.126 -7.430 0.306 1.00 0.00 C ATOM 11 C CYS A 2 2.290 -8.535 -0.414 1.00 0.00 C ATOM 12 O CYS A 2 2.318 -9.696 0.012 1.00 0.00 O ATOM 13 CB CYS A 2 3.130 -5.980 -0.256 1.00 0.00 C ATOM 14 SG CYS A 2 1.496 -5.270 -0.421 1.00 0.00 S ATOM 0 H CYS A 2 4.897 -7.980 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 2 2.647 -7.347 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.727 -5.347 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.618 -5.979 -1.231 1.00 0.00 H new ATOM 19 N CYS A 3 1.523 -8.184 -1.460 1.00 0.00 N ATOM 20 CA CYS A 3 0.856 -9.163 -2.356 1.00 0.00 C ATOM 21 C CYS A 3 0.724 -8.514 -3.759 1.00 0.00 C ATOM 22 O CYS A 3 1.553 -8.815 -4.624 1.00 0.00 O ATOM 23 CB CYS A 3 -0.463 -9.722 -1.780 1.00 0.00 C ATOM 24 SG CYS A 3 -1.131 -10.955 -2.917 1.00 0.00 S ATOM 0 H CYS A 3 1.343 -7.213 -1.714 1.00 0.00 H new ATOM 0 HA CYS A 3 1.470 -10.059 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.286 -10.170 -0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.182 -8.915 -1.636 1.00 0.00 H new ATOM 29 N GLY A 4 -0.279 -7.629 -3.986 1.00 0.00 N ATOM 30 CA GLY A 4 -0.428 -6.920 -5.284 1.00 0.00 C ATOM 31 C GLY A 4 -1.520 -7.502 -6.231 1.00 0.00 C ATOM 32 O GLY A 4 -2.558 -7.943 -5.727 1.00 0.00 O ATOM 0 H GLY A 4 -0.991 -7.390 -3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.661 -5.874 -5.085 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.530 -6.940 -5.804 1.00 0.00 H new ATOM 36 N PRO A 5 -1.336 -7.519 -7.589 1.00 0.00 N ATOM 37 CA PRO A 5 -2.304 -8.120 -8.554 1.00 0.00 C ATOM 38 C PRO A 5 -2.246 -9.683 -8.628 1.00 0.00 C ATOM 39 O PRO A 5 -1.696 -10.286 -9.555 1.00 0.00 O ATOM 40 CB PRO A 5 -1.949 -7.413 -9.880 1.00 0.00 C ATOM 41 CG PRO A 5 -0.483 -7.011 -9.739 1.00 0.00 C ATOM 42 CD PRO A 5 -0.350 -6.660 -8.260 1.00 0.00 C ATOM 0 HA PRO A 5 -3.342 -7.964 -8.259 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.095 -8.077 -10.732 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.582 -6.541 -10.043 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.185 -7.825 -10.020 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.237 -6.162 -10.377 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.659 -6.853 -7.895 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.556 -5.605 -8.082 1.00 0.00 H new ATOM 50 N TYR A 6 -2.805 -10.301 -7.581 1.00 0.00 N ATOM 51 CA TYR A 6 -2.730 -11.770 -7.305 1.00 0.00 C ATOM 52 C TYR A 6 -4.033 -12.220 -6.533 1.00 0.00 C ATOM 53 O TYR A 6 -4.703 -11.345 -5.980 1.00 0.00 O ATOM 54 CB TYR A 6 -1.425 -12.069 -6.489 1.00 0.00 C ATOM 55 CG TYR A 6 -0.104 -12.018 -7.279 1.00 0.00 C ATOM 56 CD1 TYR A 6 0.296 -13.103 -8.066 1.00 0.00 C ATOM 57 CD2 TYR A 6 0.704 -10.875 -7.227 1.00 0.00 C ATOM 58 CE1 TYR A 6 1.484 -13.044 -8.794 1.00 0.00 C ATOM 59 CE2 TYR A 6 1.887 -10.816 -7.958 1.00 0.00 C ATOM 60 CZ TYR A 6 2.278 -11.901 -8.740 1.00 0.00 C ATOM 61 OH TYR A 6 3.445 -11.843 -9.460 1.00 0.00 O ATOM 0 H TYR A 6 -3.339 -9.795 -6.875 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.682 -12.340 -8.233 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.362 -11.354 -5.669 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.519 -13.059 -6.042 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.318 -13.990 -8.110 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.407 -10.035 -6.616 1.00 0.00 H new ATOM 0 HE1 TYR A 6 1.788 -13.885 -9.400 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.502 -9.929 -7.919 1.00 0.00 H new ATOM 0 HH TYR A 6 3.878 -10.976 -9.312 1.00 0.00 H new HETATM 71 N HYP A 7 -4.455 -13.532 -6.461 1.00 0.00 N HETATM 72 CA HYP A 7 -5.548 -14.062 -5.575 1.00 0.00 C HETATM 73 C HYP A 7 -6.669 -13.157 -4.957 1.00 0.00 C HETATM 74 O HYP A 7 -7.207 -12.304 -5.670 1.00 0.00 O HETATM 75 CB HYP A 7 -4.663 -14.909 -4.631 1.00 0.00 C HETATM 76 CG HYP A 7 -3.567 -15.507 -5.534 1.00 0.00 C HETATM 77 CD HYP A 7 -3.614 -14.688 -6.835 1.00 0.00 C HETATM 78 OD1 HYP A 7 -3.823 -16.882 -5.803 1.00 0.00 O HETATM 0 HD23 HYP A 7 -4.050 -15.257 -7.656 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -2.619 -14.378 -7.155 1.00 0.00 H new HETATM 0 HG HYP A 7 -2.588 -15.459 -5.057 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -3.116 -17.240 -6.379 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -4.231 -14.295 -3.841 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -5.244 -15.693 -4.145 1.00 0.00 H new HETATM 0 HA HYP A 7 -6.332 -14.575 -6.132 1.00 0.00 H new ATOM 86 N ASN A 8 -7.126 -13.445 -3.721 1.00 0.00 N ATOM 87 CA ASN A 8 -8.487 -13.028 -3.251 1.00 0.00 C ATOM 88 C ASN A 8 -8.540 -12.379 -1.832 1.00 0.00 C ATOM 89 O ASN A 8 -9.146 -11.310 -1.710 1.00 0.00 O ATOM 90 CB ASN A 8 -9.479 -14.230 -3.321 1.00 0.00 C ATOM 91 CG ASN A 8 -9.850 -14.710 -4.741 1.00 0.00 C ATOM 92 OD1 ASN A 8 -10.550 -14.023 -5.485 1.00 0.00 O ATOM 93 ND2 ASN A 8 -9.393 -15.887 -5.143 1.00 0.00 N ATOM 0 H ASN A 8 -6.586 -13.960 -3.026 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.785 -12.237 -3.939 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.045 -15.068 -2.776 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -10.395 -13.952 -2.800 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.621 -16.231 -6.076 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.814 -16.449 -4.520 1.00 0.00 H new ATOM 100 N ALA A 9 -7.980 -13.003 -0.770 1.00 0.00 N ATOM 101 CA ALA A 9 -8.199 -12.560 0.638 1.00 0.00 C ATOM 102 C ALA A 9 -7.494 -11.222 1.020 1.00 0.00 C ATOM 103 O ALA A 9 -8.138 -10.170 0.936 1.00 0.00 O ATOM 104 CB ALA A 9 -7.870 -13.753 1.563 1.00 0.00 C ATOM 0 H ALA A 9 -7.371 -13.817 -0.856 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.246 -12.287 0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.021 -13.460 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.525 -14.591 1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.832 -14.051 1.417 1.00 0.00 H new ATOM 110 N ALA A 10 -6.203 -11.236 1.407 1.00 0.00 N ATOM 111 CA ALA A 10 -5.409 -9.988 1.621 1.00 0.00 C ATOM 112 C ALA A 10 -4.905 -9.223 0.362 1.00 0.00 C ATOM 113 O ALA A 10 -4.459 -8.079 0.493 1.00 0.00 O ATOM 114 CB ALA A 10 -4.138 -10.356 2.415 1.00 0.00 C ATOM 0 H ALA A 10 -5.679 -12.094 1.580 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.113 -9.323 2.121 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.542 -9.459 2.583 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.421 -10.789 3.374 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.552 -11.080 1.849 1.00 0.00 H new ATOM 120 N CYS A 11 -4.956 -9.846 -0.829 1.00 0.00 N ATOM 121 CA CYS A 11 -4.287 -9.330 -2.031 1.00 0.00 C ATOM 122 C CYS A 11 -4.976 -8.102 -2.679 1.00 0.00 C ATOM 123 O CYS A 11 -6.137 -8.161 -3.100 1.00 0.00 O ATOM 124 CB CYS A 11 -4.151 -10.498 -3.017 1.00 0.00 C ATOM 125 SG CYS A 11 -2.662 -10.200 -3.965 1.00 0.00 S ATOM 0 H CYS A 11 -5.461 -10.719 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.310 -8.945 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.088 -11.448 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.021 -10.556 -3.671 1.00 0.00 H new ATOM 130 N HIS A 12 -4.224 -6.989 -2.715 1.00 0.00 N ATOM 131 CA HIS A 12 -4.714 -5.674 -3.196 1.00 0.00 C ATOM 132 C HIS A 12 -3.500 -4.907 -3.819 1.00 0.00 C ATOM 133 O HIS A 12 -2.464 -4.815 -3.148 1.00 0.00 O ATOM 134 CB HIS A 12 -5.328 -4.831 -2.039 1.00 0.00 C ATOM 135 CG HIS A 12 -6.683 -5.312 -1.510 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.878 -5.224 -2.212 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.907 -5.917 -0.256 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.731 -5.805 -1.311 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.243 -6.250 -0.113 1.00 0.00 N ATOM 0 H HIS A 12 -3.251 -6.970 -2.410 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.500 -5.834 -3.935 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.620 -4.816 -1.210 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.438 -3.802 -2.383 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.144 -6.095 0.488 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.780 -5.911 -1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.726 -6.699 0.665 1.00 0.00 H new HETATM 148 N HYP A 13 -3.570 -4.285 -5.038 1.00 0.00 N HETATM 149 CA HYP A 13 -2.512 -3.370 -5.560 1.00 0.00 C HETATM 150 C HYP A 13 -2.070 -2.190 -4.633 1.00 0.00 C HETATM 151 O HYP A 13 -0.879 -2.056 -4.340 1.00 0.00 O HETATM 152 CB HYP A 13 -3.090 -2.900 -6.912 1.00 0.00 C HETATM 153 CG HYP A 13 -4.107 -3.962 -7.331 1.00 0.00 C HETATM 154 CD HYP A 13 -4.666 -4.489 -6.006 1.00 0.00 C HETATM 155 OD1 HYP A 13 -3.457 -5.005 -8.047 1.00 0.00 O HETATM 0 HD23 HYP A 13 -4.939 -5.542 -6.081 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.564 -3.947 -5.710 1.00 0.00 H new HETATM 0 HG HYP A 13 -4.885 -3.568 -7.985 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -4.116 -5.681 -8.310 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.564 -1.923 -6.815 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.302 -2.799 -7.659 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.562 -3.899 -5.639 1.00 0.00 H new ATOM 163 N CYS A 14 -3.040 -1.395 -4.138 1.00 0.00 N ATOM 164 CA CYS A 14 -2.822 -0.386 -3.065 1.00 0.00 C ATOM 165 C CYS A 14 -2.918 -0.920 -1.593 1.00 0.00 C ATOM 166 O CYS A 14 -2.992 -0.109 -0.665 1.00 0.00 O ATOM 167 CB CYS A 14 -3.862 0.723 -3.352 1.00 0.00 C ATOM 168 SG CYS A 14 -3.658 2.163 -2.288 1.00 0.00 S ATOM 0 H CYS A 14 -4.004 -1.430 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.791 -0.033 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.779 1.032 -4.394 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.865 0.318 -3.219 1.00 0.00 H new ATOM 173 N GLY A 15 -2.851 -2.250 -1.346 1.00 0.00 N ATOM 174 CA GLY A 15 -2.708 -2.812 0.020 1.00 0.00 C ATOM 175 C GLY A 15 -1.376 -2.509 0.760 1.00 0.00 C ATOM 176 O GLY A 15 -1.386 -2.344 1.982 1.00 0.00 O ATOM 0 H GLY A 15 -2.894 -2.958 -2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.530 -2.438 0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.825 -3.894 -0.043 1.00 0.00 H new ATOM 180 N CYS A 16 -0.253 -2.426 0.017 1.00 0.00 N ATOM 181 CA CYS A 16 1.093 -2.131 0.564 1.00 0.00 C ATOM 182 C CYS A 16 1.250 -0.734 1.232 1.00 0.00 C ATOM 183 O CYS A 16 0.527 0.220 0.923 1.00 0.00 O ATOM 184 CB CYS A 16 2.091 -2.247 -0.614 1.00 0.00 C ATOM 185 SG CYS A 16 1.729 -3.697 -1.628 1.00 0.00 S ATOM 0 H CYS A 16 -0.253 -2.563 -0.994 1.00 0.00 H new ATOM 0 HA CYS A 16 1.279 -2.845 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.041 -1.348 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.108 -2.313 -0.228 1.00 0.00 H new ATOM 190 N LYS A 17 2.250 -0.635 2.123 1.00 0.00 N ATOM 191 CA LYS A 17 2.696 0.657 2.699 1.00 0.00 C ATOM 192 C LYS A 17 3.626 1.422 1.744 1.00 0.00 C ATOM 193 O LYS A 17 3.251 2.443 1.163 1.00 0.00 O ATOM 194 CB LYS A 17 3.442 0.391 4.011 1.00 0.00 C ATOM 195 CG LYS A 17 2.508 -0.181 5.092 1.00 0.00 C ATOM 196 CD LYS A 17 3.180 -0.511 6.444 1.00 0.00 C ATOM 197 CE LYS A 17 3.554 0.713 7.306 1.00 0.00 C ATOM 198 NZ LYS A 17 4.154 0.308 8.590 1.00 0.00 N ATOM 0 H LYS A 17 2.774 -1.440 2.467 1.00 0.00 H new ATOM 0 HA LYS A 17 1.811 1.269 2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.259 -0.307 3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.889 1.318 4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.705 0.535 5.270 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.045 -1.089 4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.509 -1.149 7.019 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.083 -1.090 6.251 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.255 1.344 6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.664 1.313 7.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.393 1.155 9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.476 -0.274 9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.017 -0.244 8.411 1.00 0.00 H new ATOM 212 N VAL A 18 4.835 0.871 1.619 1.00 0.00 N ATOM 213 CA VAL A 18 5.891 1.355 0.691 1.00 0.00 C ATOM 214 C VAL A 18 5.906 0.474 -0.599 1.00 0.00 C ATOM 215 O VAL A 18 5.877 -0.761 -0.528 1.00 0.00 O ATOM 216 CB VAL A 18 7.263 1.428 1.451 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.841 0.076 1.937 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.337 2.198 0.652 1.00 0.00 C ATOM 0 H VAL A 18 5.125 0.060 2.165 1.00 0.00 H new ATOM 0 HA VAL A 18 5.683 2.369 0.351 1.00 0.00 H new ATOM 0 HB VAL A 18 7.007 1.981 2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.789 0.248 2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.138 -0.394 2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.003 -0.579 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.267 2.220 1.220 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.507 1.700 -0.303 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.996 3.218 0.474 1.00 0.00 H new ATOM 228 N GLY A 19 5.978 1.129 -1.773 1.00 0.00 N ATOM 229 CA GLY A 19 6.108 0.432 -3.076 1.00 0.00 C ATOM 230 C GLY A 19 4.746 0.025 -3.670 1.00 0.00 C ATOM 231 O GLY A 19 4.267 -1.081 -3.403 1.00 0.00 O ATOM 0 H GLY A 19 5.949 2.146 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.628 1.081 -3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.725 -0.458 -2.948 1.00 0.00 H new ATOM 235 N ARG A 20 4.140 0.933 -4.452 1.00 0.00 N ATOM 236 CA ARG A 20 2.738 0.774 -4.909 1.00 0.00 C ATOM 237 C ARG A 20 2.348 1.639 -6.152 1.00 0.00 C ATOM 238 O ARG A 20 3.135 2.478 -6.602 1.00 0.00 O ATOM 239 CB ARG A 20 1.759 1.025 -3.744 1.00 0.00 C ATOM 240 CG ARG A 20 1.613 2.449 -3.190 1.00 0.00 C ATOM 241 CD ARG A 20 2.761 2.933 -2.287 1.00 0.00 C ATOM 242 NE ARG A 20 2.360 4.151 -1.545 1.00 0.00 N ATOM 243 CZ ARG A 20 3.202 4.953 -0.866 1.00 0.00 C ATOM 244 NH1 ARG A 20 4.513 4.741 -0.763 1.00 0.00 N ATOM 245 NH2 ARG A 20 2.697 6.013 -0.262 1.00 0.00 N ATOM 0 H ARG A 20 4.592 1.785 -4.784 1.00 0.00 H new ATOM 0 HA ARG A 20 2.661 -0.260 -5.246 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.772 0.694 -4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.057 0.379 -2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.520 3.138 -4.029 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.682 2.506 -2.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.035 2.146 -1.585 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.643 3.142 -2.892 1.00 0.00 H new ATOM 0 HE ARG A 20 1.371 4.401 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.936 3.930 -1.215 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.094 5.390 -0.232 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.697 6.204 -0.318 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.307 6.641 0.261 1.00 0.00 H new HETATM 259 N HYP A 21 1.114 1.448 -6.709 1.00 0.00 N HETATM 260 CA HYP A 21 0.621 2.129 -7.939 1.00 0.00 C HETATM 261 C HYP A 21 0.759 3.682 -8.114 1.00 0.00 C HETATM 262 O HYP A 21 0.927 4.369 -7.104 1.00 0.00 O HETATM 263 CB HYP A 21 -0.879 1.769 -7.892 1.00 0.00 C HETATM 264 CG HYP A 21 -0.991 0.401 -7.224 1.00 0.00 C HETATM 265 CD HYP A 21 0.243 0.320 -6.324 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.945 -0.617 -8.217 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.758 -0.631 -6.456 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.038 0.387 -5.273 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.919 0.271 -6.668 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -1.854 -0.816 -8.524 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.438 2.518 -7.331 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.301 1.743 -8.897 1.00 0.00 H new HETATM 0 HA HYP A 21 1.240 1.794 -8.772 1.00 0.00 H new HETATM 274 N HYP A 22 0.625 4.279 -9.339 1.00 0.00 N HETATM 275 CA HYP A 22 0.555 5.757 -9.542 1.00 0.00 C HETATM 276 C HYP A 22 -0.506 6.581 -8.747 1.00 0.00 C HETATM 277 O HYP A 22 -0.190 7.668 -8.259 1.00 0.00 O HETATM 278 CB HYP A 22 0.337 5.875 -11.066 1.00 0.00 C HETATM 279 CG HYP A 22 0.907 4.599 -11.679 1.00 0.00 C HETATM 280 CD HYP A 22 0.598 3.540 -10.619 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.314 4.725 -11.871 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.337 2.739 -10.631 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.374 3.079 -10.791 1.00 0.00 H new HETATM 0 HG HYP A 22 0.488 4.362 -12.657 1.00 0.00 H new HETATM 0 HD1 HYP A 22 2.666 3.899 -12.263 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.722 5.980 -11.300 1.00 0.00 H new HETATM 0 HB2 HYP A 22 0.840 6.756 -11.464 1.00 0.00 H new HETATM 0 HA HYP A 22 1.462 6.209 -9.141 1.00 0.00 H new ATOM 289 N TYR A 23 -1.741 6.059 -8.622 1.00 0.00 N ATOM 290 CA TYR A 23 -2.808 6.640 -7.755 1.00 0.00 C ATOM 291 C TYR A 23 -2.619 6.483 -6.211 1.00 0.00 C ATOM 292 O TYR A 23 -3.087 7.331 -5.448 1.00 0.00 O ATOM 293 CB TYR A 23 -4.194 6.087 -8.224 1.00 0.00 C ATOM 294 CG TYR A 23 -4.444 4.561 -8.093 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.084 3.694 -9.132 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.965 4.026 -6.908 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.219 2.316 -8.978 1.00 0.00 C ATOM 298 CE2 TYR A 23 -5.088 2.647 -6.753 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.713 1.792 -7.786 1.00 0.00 C ATOM 300 OH TYR A 23 -4.803 0.434 -7.617 1.00 0.00 O ATOM 0 H TYR A 23 -2.037 5.218 -9.118 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.744 7.719 -7.892 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.970 6.604 -7.659 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.327 6.360 -9.271 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.700 4.096 -10.058 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.273 4.686 -6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.940 1.653 -9.784 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.475 2.241 -5.830 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.167 0.238 -6.728 1.00 0.00 H new ATOM 310 N CYS A 24 -1.978 5.385 -5.777 1.00 0.00 N ATOM 311 CA CYS A 24 -1.754 5.050 -4.343 1.00 0.00 C ATOM 312 C CYS A 24 -0.448 5.624 -3.712 1.00 0.00 C ATOM 313 O CYS A 24 -0.384 5.824 -2.497 1.00 0.00 O ATOM 314 CB CYS A 24 -1.813 3.511 -4.282 1.00 0.00 C ATOM 315 SG CYS A 24 -1.829 2.884 -2.599 1.00 0.00 S ATOM 0 H CYS A 24 -1.592 4.689 -6.415 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.519 5.528 -3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.706 3.165 -4.803 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.955 3.097 -4.811 1.00 0.00 H new ATOM 320 N ASP A 25 0.556 5.907 -4.554 1.00 0.00 N ATOM 321 CA ASP A 25 1.784 6.656 -4.194 1.00 0.00 C ATOM 322 C ASP A 25 1.610 8.194 -4.403 1.00 0.00 C ATOM 323 O ASP A 25 2.110 8.962 -3.575 1.00 0.00 O ATOM 324 CB ASP A 25 2.970 6.059 -5.002 1.00 0.00 C ATOM 325 CG ASP A 25 4.364 6.488 -4.520 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.842 7.601 -4.736 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.010 5.489 -3.838 1.00 0.00 O ATOM 0 H ASP A 25 0.543 5.617 -5.532 1.00 0.00 H new ATOM 0 HA ASP A 25 1.993 6.543 -3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.907 4.972 -4.962 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.859 6.346 -6.048 1.00 0.00 H new ATOM 333 N ARG A 26 0.902 8.641 -5.468 1.00 0.00 N ATOM 334 CA ARG A 26 0.494 10.060 -5.624 1.00 0.00 C ATOM 335 C ARG A 26 -0.563 10.475 -4.543 1.00 0.00 C ATOM 336 O ARG A 26 -1.444 9.649 -4.276 1.00 0.00 O ATOM 337 CB ARG A 26 -0.084 10.197 -7.034 1.00 0.00 C ATOM 338 CG ARG A 26 -0.392 11.654 -7.409 1.00 0.00 C ATOM 339 CD ARG A 26 -0.904 11.803 -8.854 1.00 0.00 C ATOM 340 NE ARG A 26 -1.166 13.223 -9.194 1.00 0.00 N ATOM 341 CZ ARG A 26 -1.624 13.650 -10.386 1.00 0.00 C ATOM 342 NH1 ARG A 26 -1.900 12.844 -11.410 1.00 0.00 N ATOM 343 NH2 ARG A 26 -1.813 14.947 -10.551 1.00 0.00 N ATOM 0 H ARG A 26 0.601 8.038 -6.234 1.00 0.00 H new ATOM 0 HA ARG A 26 1.349 10.722 -5.484 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.622 9.782 -7.754 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.997 9.606 -7.107 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.138 12.051 -6.721 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.509 12.255 -7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.169 11.392 -9.546 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.818 11.223 -8.979 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.987 13.924 -8.475 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.767 11.837 -11.317 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.245 13.234 -12.287 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.613 15.593 -9.787 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.159 15.303 -11.442 1.00 0.00 H new HETATM 357 N HYP A 27 -0.533 11.687 -3.904 1.00 0.00 N HETATM 358 CA HYP A 27 -1.380 12.026 -2.723 1.00 0.00 C HETATM 359 C HYP A 27 -2.911 11.752 -2.826 1.00 0.00 C HETATM 360 O HYP A 27 -3.637 12.430 -3.560 1.00 0.00 O HETATM 361 CB HYP A 27 -1.064 13.519 -2.504 1.00 0.00 C HETATM 362 CG HYP A 27 0.372 13.704 -2.991 1.00 0.00 C HETATM 363 CD HYP A 27 0.472 12.738 -4.177 1.00 0.00 C HETATM 364 OD1 HYP A 27 1.293 13.335 -1.967 1.00 0.00 O HETATM 0 HD23 HYP A 27 1.473 12.315 -4.257 1.00 0.00 H new HETATM 0 HD22 HYP A 27 0.265 13.247 -5.118 1.00 0.00 H new HETATM 0 HG HYP A 27 0.605 14.734 -3.260 1.00 0.00 H new HETATM 0 HD1 HYP A 27 2.210 13.456 -2.292 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -1.753 14.153 -3.062 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -1.161 13.791 -1.453 1.00 0.00 H new HETATM 0 HA HYP A 27 -1.136 11.367 -1.890 1.00 0.00 H new ATOM 372 N SER A 28 -3.361 10.713 -2.096 1.00 0.00 N ATOM 373 CA SER A 28 -4.746 10.187 -2.197 1.00 0.00 C ATOM 374 C SER A 28 -5.786 11.039 -1.409 1.00 0.00 C ATOM 375 O SER A 28 -6.668 11.630 -2.039 1.00 0.00 O ATOM 376 CB SER A 28 -4.768 8.690 -1.800 1.00 0.00 C ATOM 377 OG SER A 28 -3.956 7.905 -2.669 1.00 0.00 O ATOM 0 H SER A 28 -2.782 10.213 -1.421 1.00 0.00 H new ATOM 0 HA SER A 28 -5.061 10.269 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.416 8.580 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.793 8.321 -1.827 1.00 0.00 H new ATOM 0 HG SER A 28 -4.096 8.192 -3.595 1.00 0.00 H new ATOM 383 N GLY A 29 -5.687 11.110 -0.065 1.00 0.00 N ATOM 384 CA GLY A 29 -6.628 11.900 0.755 1.00 0.00 C ATOM 385 C GLY A 29 -6.250 11.830 2.243 1.00 0.00 C ATOM 386 O GLY A 29 -5.379 12.580 2.693 1.00 0.00 O ATOM 0 H GLY A 29 -4.966 10.631 0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.623 12.938 0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.642 11.525 0.615 1.00 0.00 H new ATOM 390 N GLY A 30 -6.916 10.938 2.992 1.00 0.00 N ATOM 391 CA GLY A 30 -6.651 10.770 4.437 1.00 0.00 C ATOM 392 C GLY A 30 -7.531 9.661 5.032 1.00 0.00 C ATOM 393 O GLY A 30 -7.226 8.473 4.920 1.00 0.00 O ATOM 0 H GLY A 30 -7.641 10.321 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.600 10.527 4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.842 11.709 4.957 1.00 0.00 H new HETATM 397 N NH2 A 31 -8.629 10.014 5.685 1.00 0.00 N TER 400 NH2 A 31