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= -0.0023 X(o=-0.0023,f=-0.0023) 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 180: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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.477 -7.121 2.352 1.00 0.00 N ATOM 2 CA GLY A 1 6.596 -8.302 2.281 1.00 0.00 C ATOM 3 C GLY A 1 5.118 -7.908 2.431 1.00 0.00 C ATOM 4 O GLY A 1 4.637 -7.745 3.556 1.00 0.00 O ATOM 0 H1 GLY A 1 8.468 -7.420 2.248 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.233 -6.459 1.588 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.353 -6.650 3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.744 -8.811 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.867 -9.008 3.066 1.00 0.00 H new ATOM 9 N CYS A 2 4.415 -7.766 1.293 1.00 0.00 N ATOM 10 CA CYS A 2 2.981 -7.392 1.256 1.00 0.00 C ATOM 11 C CYS A 2 2.254 -8.514 0.449 1.00 0.00 C ATOM 12 O CYS A 2 2.290 -9.674 0.876 1.00 0.00 O ATOM 13 CB CYS A 2 2.940 -5.919 0.759 1.00 0.00 C ATOM 14 SG CYS A 2 1.306 -5.333 0.335 1.00 0.00 S ATOM 0 H CYS A 2 4.822 -7.907 0.368 1.00 0.00 H new ATOM 0 HA CYS A 2 2.430 -7.365 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.355 -5.274 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.586 -5.824 -0.114 1.00 0.00 H new ATOM 19 N CYS A 3 1.568 -8.195 -0.665 1.00 0.00 N ATOM 20 CA CYS A 3 0.993 -9.210 -1.587 1.00 0.00 C ATOM 21 C CYS A 3 0.963 -8.599 -3.014 1.00 0.00 C ATOM 22 O CYS A 3 1.934 -8.807 -3.750 1.00 0.00 O ATOM 23 CB CYS A 3 -0.349 -9.782 -1.078 1.00 0.00 C ATOM 24 SG CYS A 3 -0.907 -11.080 -2.201 1.00 0.00 S ATOM 0 H CYS A 3 1.394 -7.233 -0.956 1.00 0.00 H new ATOM 0 HA CYS A 3 1.624 -10.098 -1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.229 -10.183 -0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.096 -8.990 -1.019 1.00 0.00 H new ATOM 29 N GLY A 4 -0.102 -7.855 -3.405 1.00 0.00 N ATOM 30 CA GLY A 4 -0.153 -7.178 -4.728 1.00 0.00 C ATOM 31 C GLY A 4 -1.427 -7.413 -5.597 1.00 0.00 C ATOM 32 O GLY A 4 -2.422 -7.944 -5.096 1.00 0.00 O ATOM 0 H GLY A 4 -0.931 -7.709 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.049 -6.106 -4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.714 -7.498 -5.306 1.00 0.00 H new ATOM 36 N PRO A 5 -1.428 -7.030 -6.910 1.00 0.00 N ATOM 37 CA PRO A 5 -2.584 -7.199 -7.842 1.00 0.00 C ATOM 38 C PRO A 5 -3.289 -8.573 -8.084 1.00 0.00 C ATOM 39 O PRO A 5 -4.363 -8.585 -8.695 1.00 0.00 O ATOM 40 CB PRO A 5 -1.998 -6.701 -9.180 1.00 0.00 C ATOM 41 CG PRO A 5 -0.942 -5.667 -8.810 1.00 0.00 C ATOM 42 CD PRO A 5 -0.374 -6.172 -7.486 1.00 0.00 C ATOM 0 HA PRO A 5 -3.415 -6.674 -7.371 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.559 -7.523 -9.745 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.773 -6.261 -9.807 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.168 -5.596 -9.575 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.377 -4.673 -8.704 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.548 -6.733 -7.642 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.134 -5.343 -6.820 1.00 0.00 H new ATOM 50 N TYR A 6 -2.714 -9.702 -7.637 1.00 0.00 N ATOM 51 CA TYR A 6 -3.184 -11.069 -8.007 1.00 0.00 C ATOM 52 C TYR A 6 -4.270 -11.540 -6.987 1.00 0.00 C ATOM 53 O TYR A 6 -4.043 -11.403 -5.783 1.00 0.00 O ATOM 54 CB TYR A 6 -1.959 -12.030 -8.038 1.00 0.00 C ATOM 55 CG TYR A 6 -0.953 -11.764 -9.178 1.00 0.00 C ATOM 56 CD1 TYR A 6 -1.180 -12.283 -10.457 1.00 0.00 C ATOM 57 CD2 TYR A 6 0.176 -10.966 -8.951 1.00 0.00 C ATOM 58 CE1 TYR A 6 -0.292 -12.004 -11.496 1.00 0.00 C ATOM 59 CE2 TYR A 6 1.059 -10.687 -9.991 1.00 0.00 C ATOM 60 CZ TYR A 6 0.827 -11.208 -11.262 1.00 0.00 C ATOM 61 OH TYR A 6 1.697 -10.930 -12.287 1.00 0.00 O ATOM 0 H TYR A 6 -1.910 -9.704 -7.009 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.641 -11.066 -8.997 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.434 -11.957 -7.085 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.321 -13.054 -8.124 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.046 -12.902 -10.641 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.362 -10.566 -7.965 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.472 -12.405 -12.482 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.924 -10.066 -9.812 1.00 0.00 H new ATOM 0 HH TYR A 6 2.423 -10.361 -11.955 1.00 0.00 H new HETATM 71 N HYP A 7 -5.453 -12.074 -7.433 1.00 0.00 N HETATM 72 CA HYP A 7 -6.648 -12.343 -6.566 1.00 0.00 C HETATM 73 C HYP A 7 -7.028 -11.360 -5.408 1.00 0.00 C HETATM 74 O HYP A 7 -6.529 -10.231 -5.370 1.00 0.00 O HETATM 75 CB HYP A 7 -6.432 -13.830 -6.236 1.00 0.00 C HETATM 76 CG HYP A 7 -5.896 -14.412 -7.559 1.00 0.00 C HETATM 77 CD HYP A 7 -5.425 -13.200 -8.394 1.00 0.00 C HETATM 78 OD1 HYP A 7 -6.918 -15.121 -8.251 1.00 0.00 O HETATM 0 HD23 HYP A 7 -6.085 -13.018 -9.242 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -4.424 -13.357 -8.797 1.00 0.00 H new HETATM 0 HG HYP A 7 -5.086 -15.119 -7.380 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -6.557 -15.481 -9.088 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -5.721 -13.962 -5.421 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -7.360 -14.313 -5.931 1.00 0.00 H new HETATM 0 HA HYP A 7 -7.587 -12.127 -7.075 1.00 0.00 H new ATOM 86 N ASN A 8 -8.048 -11.707 -4.590 1.00 0.00 N ATOM 87 CA ASN A 8 -8.850 -10.689 -3.829 1.00 0.00 C ATOM 88 C ASN A 8 -9.294 -11.125 -2.387 1.00 0.00 C ATOM 89 O ASN A 8 -10.394 -10.770 -1.947 1.00 0.00 O ATOM 90 CB ASN A 8 -10.070 -10.238 -4.703 1.00 0.00 C ATOM 91 CG ASN A 8 -9.747 -9.414 -5.970 1.00 0.00 C ATOM 92 OD1 ASN A 8 -9.261 -8.286 -5.890 1.00 0.00 O ATOM 93 ND2 ASN A 8 -10.006 -9.955 -7.151 1.00 0.00 N ATOM 0 H ASN A 8 -8.342 -12.671 -4.433 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.184 -9.846 -3.645 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.619 -11.129 -5.007 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -10.740 -9.650 -4.076 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.803 -9.436 -8.005 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.409 -10.890 -7.206 1.00 0.00 H new ATOM 100 N ALA A 9 -8.438 -11.830 -1.612 1.00 0.00 N ATOM 101 CA ALA A 9 -8.675 -12.081 -0.158 1.00 0.00 C ATOM 102 C ALA A 9 -7.997 -10.890 0.587 1.00 0.00 C ATOM 103 O ALA A 9 -8.636 -9.848 0.759 1.00 0.00 O ATOM 104 CB ALA A 9 -8.215 -13.512 0.198 1.00 0.00 C ATOM 0 H ALA A 9 -7.572 -12.239 -1.964 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.720 -12.087 0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.387 -13.696 1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.780 -14.233 -0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.152 -13.618 -0.021 1.00 0.00 H new ATOM 110 N ALA A 10 -6.719 -11.028 0.989 1.00 0.00 N ATOM 111 CA ALA A 10 -5.890 -9.884 1.471 1.00 0.00 C ATOM 112 C ALA A 10 -5.097 -9.134 0.344 1.00 0.00 C ATOM 113 O ALA A 10 -4.509 -8.083 0.617 1.00 0.00 O ATOM 114 CB ALA A 10 -4.831 -10.428 2.451 1.00 0.00 C ATOM 0 H ALA A 10 -6.228 -11.922 0.993 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.591 -9.179 1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.215 -9.606 2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.328 -10.909 3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.201 -11.155 1.939 1.00 0.00 H new ATOM 120 N CYS A 11 -5.061 -9.672 -0.894 1.00 0.00 N ATOM 121 CA CYS A 11 -4.173 -9.208 -1.971 1.00 0.00 C ATOM 122 C CYS A 11 -4.827 -8.071 -2.793 1.00 0.00 C ATOM 123 O CYS A 11 -5.874 -8.256 -3.423 1.00 0.00 O ATOM 124 CB CYS A 11 -3.845 -10.469 -2.798 1.00 0.00 C ATOM 125 SG CYS A 11 -2.208 -10.332 -3.524 1.00 0.00 S ATOM 0 H CYS A 11 -5.658 -10.451 -1.173 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.255 -8.759 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.895 -11.352 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.589 -10.600 -3.584 1.00 0.00 H new ATOM 130 N HIS A 12 -4.207 -6.883 -2.729 1.00 0.00 N ATOM 131 CA HIS A 12 -4.743 -5.637 -3.346 1.00 0.00 C ATOM 132 C HIS A 12 -3.598 -4.884 -4.102 1.00 0.00 C ATOM 133 O HIS A 12 -2.467 -4.895 -3.600 1.00 0.00 O ATOM 134 CB HIS A 12 -5.353 -4.713 -2.252 1.00 0.00 C ATOM 135 CG HIS A 12 -6.643 -5.229 -1.602 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.881 -5.260 -2.231 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.749 -5.766 -0.304 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.636 -5.836 -1.243 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.048 -6.171 -0.053 1.00 0.00 N ATOM 0 H HIS A 12 -3.317 -6.748 -2.249 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.526 -5.904 -4.056 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.608 -4.561 -1.471 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.554 -3.737 -2.695 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.931 -5.850 0.397 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.687 -6.024 -1.402 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.452 -6.597 0.781 1.00 0.00 H new HETATM 148 N HYP A 13 -3.824 -4.172 -5.254 1.00 0.00 N HETATM 149 CA HYP A 13 -2.790 -3.336 -5.925 1.00 0.00 C HETATM 150 C HYP A 13 -1.952 -2.379 -5.032 1.00 0.00 C HETATM 151 O HYP A 13 -0.725 -2.517 -5.012 1.00 0.00 O HETATM 152 CB HYP A 13 -3.571 -2.594 -7.025 1.00 0.00 C HETATM 153 CG HYP A 13 -4.787 -3.470 -7.332 1.00 0.00 C HETATM 154 CD HYP A 13 -5.099 -4.173 -6.001 1.00 0.00 C HETATM 155 OD1 HYP A 13 -4.464 -4.419 -8.342 1.00 0.00 O HETATM 0 HD23 HYP A 13 -5.457 -5.189 -6.167 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.878 -3.646 -5.451 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.637 -2.897 -7.702 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -5.248 -4.976 -8.530 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.877 -1.604 -6.688 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.956 -2.452 -7.914 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.994 -3.981 -6.298 1.00 0.00 H new ATOM 163 N CYS A 14 -2.609 -1.478 -4.267 1.00 0.00 N ATOM 164 CA CYS A 14 -1.943 -0.691 -3.207 1.00 0.00 C ATOM 165 C CYS A 14 -2.498 -0.991 -1.782 1.00 0.00 C ATOM 166 O CYS A 14 -2.913 -0.085 -1.049 1.00 0.00 O ATOM 167 CB CYS A 14 -2.007 0.800 -3.580 1.00 0.00 C ATOM 168 SG CYS A 14 -0.919 1.724 -2.481 1.00 0.00 S ATOM 0 H CYS A 14 -3.604 -1.278 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.897 -0.993 -3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.704 0.942 -4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.030 1.167 -3.493 1.00 0.00 H new ATOM 173 N GLY A 15 -2.467 -2.276 -1.377 1.00 0.00 N ATOM 174 CA GLY A 15 -2.710 -2.662 0.041 1.00 0.00 C ATOM 175 C GLY A 15 -1.479 -2.441 0.989 1.00 0.00 C ATOM 176 O GLY A 15 -1.641 -2.385 2.210 1.00 0.00 O ATOM 0 H GLY A 15 -2.279 -3.062 -1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.555 -2.089 0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.997 -3.713 0.075 1.00 0.00 H new ATOM 180 N CYS A 16 -0.271 -2.305 0.404 1.00 0.00 N ATOM 181 CA CYS A 16 1.019 -2.108 1.092 1.00 0.00 C ATOM 182 C CYS A 16 1.242 -0.680 1.668 1.00 0.00 C ATOM 183 O CYS A 16 0.483 0.262 1.407 1.00 0.00 O ATOM 184 CB CYS A 16 2.067 -2.388 -0.021 1.00 0.00 C ATOM 185 SG CYS A 16 1.651 -3.870 -0.972 1.00 0.00 S ATOM 0 H CYS A 16 -0.165 -2.331 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 16 1.080 -2.757 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.125 -1.530 -0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.053 -2.509 0.429 1.00 0.00 H new ATOM 190 N LYS A 17 2.343 -0.537 2.428 1.00 0.00 N ATOM 191 CA LYS A 17 2.852 0.782 2.875 1.00 0.00 C ATOM 192 C LYS A 17 3.659 1.472 1.763 1.00 0.00 C ATOM 193 O LYS A 17 3.181 2.388 1.092 1.00 0.00 O ATOM 194 CB LYS A 17 3.777 0.575 4.076 1.00 0.00 C ATOM 195 CG LYS A 17 3.009 0.122 5.329 1.00 0.00 C ATOM 196 CD LYS A 17 3.917 -0.031 6.571 1.00 0.00 C ATOM 197 CE LYS A 17 3.190 -0.407 7.878 1.00 0.00 C ATOM 198 NZ LYS A 17 2.670 -1.789 7.880 1.00 0.00 N ATOM 0 H LYS A 17 2.905 -1.325 2.750 1.00 0.00 H new ATOM 0 HA LYS A 17 1.998 1.408 3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.533 -0.170 3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.304 1.505 4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.223 0.844 5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.519 -0.830 5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.667 -0.793 6.360 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.450 0.907 6.728 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.876 -0.283 8.716 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.363 0.285 8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.193 -1.979 8.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.992 -1.906 7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.458 -2.457 7.757 1.00 0.00 H new ATOM 212 N VAL A 18 4.887 0.973 1.613 1.00 0.00 N ATOM 213 CA VAL A 18 5.847 1.402 0.557 1.00 0.00 C ATOM 214 C VAL A 18 5.774 0.447 -0.677 1.00 0.00 C ATOM 215 O VAL A 18 5.641 -0.774 -0.535 1.00 0.00 O ATOM 216 CB VAL A 18 7.305 1.528 1.123 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.459 2.707 2.111 1.00 0.00 C ATOM 218 CG2 VAL A 18 7.907 0.241 1.743 1.00 0.00 C ATOM 0 H VAL A 18 5.262 0.247 2.224 1.00 0.00 H new ATOM 0 HA VAL A 18 5.558 2.397 0.218 1.00 0.00 H new ATOM 0 HB VAL A 18 7.890 1.724 0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.487 2.748 2.472 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.215 3.641 1.604 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.784 2.565 2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.916 0.447 2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.286 -0.086 2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.943 -0.544 0.988 1.00 0.00 H new ATOM 228 N GLY A 19 5.895 1.021 -1.890 1.00 0.00 N ATOM 229 CA GLY A 19 5.940 0.241 -3.151 1.00 0.00 C ATOM 230 C GLY A 19 4.542 -0.108 -3.693 1.00 0.00 C ATOM 231 O GLY A 19 4.028 -1.194 -3.409 1.00 0.00 O ATOM 0 H GLY A 19 5.964 2.029 -2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.484 0.810 -3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.498 -0.680 -2.982 1.00 0.00 H new ATOM 235 N ARG A 20 3.942 0.824 -4.455 1.00 0.00 N ATOM 236 CA ARG A 20 2.517 0.725 -4.857 1.00 0.00 C ATOM 237 C ARG A 20 2.119 1.662 -6.047 1.00 0.00 C ATOM 238 O ARG A 20 2.811 2.657 -6.287 1.00 0.00 O ATOM 239 CB ARG A 20 1.604 0.955 -3.629 1.00 0.00 C ATOM 240 CG ARG A 20 1.485 2.354 -2.995 1.00 0.00 C ATOM 241 CD ARG A 20 2.752 2.940 -2.349 1.00 0.00 C ATOM 242 NE ARG A 20 2.433 4.180 -1.600 1.00 0.00 N ATOM 243 CZ ARG A 20 3.342 4.954 -0.978 1.00 0.00 C ATOM 244 NH1 ARG A 20 4.650 4.707 -0.972 1.00 0.00 N ATOM 245 NH2 ARG A 20 2.909 6.023 -0.335 1.00 0.00 N ATOM 0 H ARG A 20 4.417 1.655 -4.807 1.00 0.00 H new ATOM 0 HA ARG A 20 2.373 -0.287 -5.236 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.599 0.644 -3.913 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.940 0.274 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.146 3.047 -3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.704 2.316 -2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.196 2.206 -1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.493 3.155 -3.119 1.00 0.00 H new ATOM 0 HE ARG A 20 1.455 4.467 -1.553 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.017 3.889 -1.459 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.285 5.335 -0.480 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.913 6.241 -0.320 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.571 6.631 0.147 1.00 0.00 H new HETATM 259 N HYP A 21 0.993 1.397 -6.779 1.00 0.00 N HETATM 260 CA HYP A 21 0.515 2.200 -7.941 1.00 0.00 C HETATM 261 C HYP A 21 0.545 3.773 -7.942 1.00 0.00 C HETATM 262 O HYP A 21 0.548 4.359 -6.856 1.00 0.00 O HETATM 263 CB HYP A 21 -0.949 1.728 -8.024 1.00 0.00 C HETATM 264 CG HYP A 21 -0.949 0.254 -7.625 1.00 0.00 C HETATM 265 CD HYP A 21 0.258 0.117 -6.692 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.785 -0.567 -8.777 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.891 -0.717 -6.994 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.061 -0.080 -5.669 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.880 -0.055 -7.150 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.785 -1.510 -8.509 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.584 2.311 -7.357 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.342 1.858 -9.032 1.00 0.00 H new HETATM 0 HA HYP A 21 1.208 2.024 -8.764 1.00 0.00 H new HETATM 274 N HYP A 22 0.517 4.481 -9.118 1.00 0.00 N HETATM 275 CA HYP A 22 0.516 5.971 -9.198 1.00 0.00 C HETATM 276 C HYP A 22 -0.528 6.800 -8.392 1.00 0.00 C HETATM 277 O HYP A 22 -0.151 7.813 -7.806 1.00 0.00 O HETATM 278 CB HYP A 22 0.379 6.233 -10.712 1.00 0.00 C HETATM 279 CG HYP A 22 0.993 5.017 -11.400 1.00 0.00 C HETATM 280 CD HYP A 22 0.628 3.864 -10.461 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.409 5.162 -11.489 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.392 3.086 -10.476 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.310 3.395 -10.758 1.00 0.00 H new HETATM 0 HG HYP A 22 0.635 4.869 -12.419 1.00 0.00 H new HETATM 0 HD1 HYP A 22 2.791 4.375 -11.931 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.666 6.356 -10.995 1.00 0.00 H new HETATM 0 HB2 HYP A 22 0.897 7.148 -10.999 1.00 0.00 H new HETATM 0 HA HYP A 22 1.422 6.326 -8.707 1.00 0.00 H new ATOM 289 N TYR A 23 -1.805 6.379 -8.364 1.00 0.00 N ATOM 290 CA TYR A 23 -2.879 7.021 -7.545 1.00 0.00 C ATOM 291 C TYR A 23 -2.709 6.978 -5.989 1.00 0.00 C ATOM 292 O TYR A 23 -3.147 7.898 -5.293 1.00 0.00 O ATOM 293 CB TYR A 23 -4.263 6.443 -7.987 1.00 0.00 C ATOM 294 CG TYR A 23 -4.504 4.921 -7.804 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.981 4.416 -6.589 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.174 4.028 -8.831 1.00 0.00 C ATOM 297 CE1 TYR A 23 -5.088 3.040 -6.391 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.297 2.655 -8.637 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.747 2.160 -7.415 1.00 0.00 C ATOM 300 OH TYR A 23 -4.829 0.806 -7.211 1.00 0.00 O ATOM 0 H TYR A 23 -2.135 5.581 -8.907 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.804 8.088 -7.756 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.039 6.974 -7.435 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.403 6.680 -9.042 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.268 5.096 -5.800 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.822 4.407 -9.779 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.435 2.656 -5.443 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.043 1.973 -9.435 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.556 0.335 -8.026 1.00 0.00 H new ATOM 310 N CYS A 24 -2.106 5.896 -5.473 1.00 0.00 N ATOM 311 CA CYS A 24 -1.890 5.649 -4.024 1.00 0.00 C ATOM 312 C CYS A 24 -0.634 6.314 -3.386 1.00 0.00 C ATOM 313 O CYS A 24 -0.620 6.582 -2.181 1.00 0.00 O ATOM 314 CB CYS A 24 -1.845 4.119 -3.941 1.00 0.00 C ATOM 315 SG CYS A 24 -1.745 3.512 -2.262 1.00 0.00 S ATOM 0 H CYS A 24 -1.743 5.145 -6.060 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.682 6.114 -3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.735 3.709 -4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.986 3.755 -4.505 1.00 0.00 H new ATOM 320 N ASP A 25 0.382 6.592 -4.213 1.00 0.00 N ATOM 321 CA ASP A 25 1.553 7.429 -3.849 1.00 0.00 C ATOM 322 C ASP A 25 1.296 8.945 -4.156 1.00 0.00 C ATOM 323 O ASP A 25 1.847 9.792 -3.447 1.00 0.00 O ATOM 324 CB ASP A 25 2.791 6.859 -4.591 1.00 0.00 C ATOM 325 CG ASP A 25 4.140 7.448 -4.149 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.792 7.017 -3.199 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.525 8.506 -4.934 1.00 0.00 O ATOM 0 H ASP A 25 0.423 6.241 -5.170 1.00 0.00 H new ATOM 0 HA ASP A 25 1.734 7.387 -2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.818 5.779 -4.446 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.668 7.034 -5.660 1.00 0.00 H new ATOM 333 N ARG A 26 0.456 9.289 -5.163 1.00 0.00 N ATOM 334 CA ARG A 26 -0.033 10.675 -5.386 1.00 0.00 C ATOM 335 C ARG A 26 -0.971 11.168 -4.224 1.00 0.00 C ATOM 336 O ARG A 26 -1.626 10.315 -3.613 1.00 0.00 O ATOM 337 CB ARG A 26 -0.767 10.614 -6.734 1.00 0.00 C ATOM 338 CG ARG A 26 -1.453 11.908 -7.211 1.00 0.00 C ATOM 339 CD ARG A 26 -2.032 11.820 -8.641 1.00 0.00 C ATOM 340 NE ARG A 26 -3.178 10.878 -8.766 1.00 0.00 N ATOM 341 CZ ARG A 26 -3.780 10.560 -9.928 1.00 0.00 C ATOM 342 NH1 ARG A 26 -3.421 11.052 -11.113 1.00 0.00 N ATOM 343 NH2 ARG A 26 -4.790 9.710 -9.891 1.00 0.00 N ATOM 0 H ARG A 26 0.099 8.617 -5.842 1.00 0.00 H new ATOM 0 HA ARG A 26 0.784 11.397 -5.398 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.051 10.308 -7.497 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.523 9.831 -6.674 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.257 12.158 -6.519 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.733 12.725 -7.171 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.354 12.813 -8.955 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.242 11.510 -9.325 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.531 10.444 -7.913 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.646 11.712 -11.178 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.921 10.768 -11.956 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.092 9.316 -9.000 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.268 9.448 -10.753 1.00 0.00 H new HETATM 357 N HYP A 27 -1.084 12.490 -3.883 1.00 0.00 N HETATM 358 CA HYP A 27 -1.790 12.962 -2.656 1.00 0.00 C HETATM 359 C HYP A 27 -3.287 12.548 -2.506 1.00 0.00 C HETATM 360 O HYP A 27 -4.162 13.049 -3.222 1.00 0.00 O HETATM 361 CB HYP A 27 -1.609 14.494 -2.724 1.00 0.00 C HETATM 362 CG HYP A 27 -0.324 14.722 -3.517 1.00 0.00 C HETATM 363 CD HYP A 27 -0.333 13.583 -4.541 1.00 0.00 C HETATM 364 OD1 HYP A 27 0.812 14.617 -2.661 1.00 0.00 O HETATM 0 HD23 HYP A 27 0.680 13.270 -4.794 1.00 0.00 H new HETATM 0 HD22 HYP A 27 -0.813 13.890 -5.470 1.00 0.00 H new HETATM 0 HG HYP A 27 -0.272 15.709 -3.977 1.00 0.00 H new HETATM 0 HD1 HYP A 27 1.629 14.764 -3.182 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -2.460 14.968 -3.213 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -1.535 14.924 -1.725 1.00 0.00 H new HETATM 0 HA HYP A 27 -1.365 12.490 -1.770 1.00 0.00 H new ATOM 372 N SER A 28 -3.548 11.613 -1.573 1.00 0.00 N ATOM 373 CA SER A 28 -4.902 11.045 -1.350 1.00 0.00 C ATOM 374 C SER A 28 -5.832 11.995 -0.533 1.00 0.00 C ATOM 375 O SER A 28 -6.822 12.480 -1.093 1.00 0.00 O ATOM 376 CB SER A 28 -4.756 9.629 -0.740 1.00 0.00 C ATOM 377 OG SER A 28 -6.020 8.985 -0.647 1.00 0.00 O ATOM 0 H SER A 28 -2.835 11.228 -0.953 1.00 0.00 H new ATOM 0 HA SER A 28 -5.414 10.949 -2.308 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.083 9.031 -1.355 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.305 9.700 0.250 1.00 0.00 H new ATOM 0 HG SER A 28 -5.904 8.092 -0.261 1.00 0.00 H new ATOM 383 N GLY A 29 -5.527 12.260 0.753 1.00 0.00 N ATOM 384 CA GLY A 29 -6.354 13.150 1.593 1.00 0.00 C ATOM 385 C GLY A 29 -5.769 13.263 3.010 1.00 0.00 C ATOM 386 O GLY A 29 -4.860 14.068 3.237 1.00 0.00 O ATOM 0 H GLY A 29 -4.715 11.871 1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.409 14.139 1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.373 12.765 1.645 1.00 0.00 H new ATOM 390 N GLY A 30 -6.298 12.456 3.946 1.00 0.00 N ATOM 391 CA GLY A 30 -5.839 12.452 5.353 1.00 0.00 C ATOM 392 C GLY A 30 -4.718 11.427 5.599 1.00 0.00 C ATOM 393 O GLY A 30 -3.545 11.691 5.332 1.00 0.00 O ATOM 0 H GLY A 30 -7.049 11.793 3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.483 13.447 5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.682 12.229 6.007 1.00 0.00 H new HETATM 397 N NH2 A 31 -5.042 10.251 6.116 1.00 0.00 N TER 400 NH2 A 31