USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 164 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 1 GLU N :NH3+ -168:sc= 0.655 (180deg=0.213) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -132:sc= -0.0847 (180deg=-0.502) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.356 USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.488 (180deg=-1.48!) USER MOD Single : A 22 THR OG1 : rot 45:sc= 0.433 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.632 8.428 11.735 1.00 7.99 N ATOM 2 CA GLU A 1 -13.809 7.530 10.573 1.00 7.84 C ATOM 3 C GLU A 1 -12.614 6.602 10.435 1.00 7.02 C ATOM 4 O GLU A 1 -11.684 6.653 11.243 1.00 7.04 O ATOM 5 CB GLU A 1 -13.984 8.345 9.289 1.00 8.47 C ATOM 6 CG GLU A 1 -15.042 9.430 9.402 1.00 8.83 C ATOM 7 CD GLU A 1 -16.269 8.959 10.153 1.00 9.37 C ATOM 8 OE1 GLU A 1 -17.142 8.320 9.538 1.00 9.68 O ATOM 9 OE2 GLU A 1 -16.341 9.200 11.378 1.00 9.69 O ATOM 0 H1 GLU A 1 -14.530 8.911 11.941 1.00 7.99 H new ATOM 0 H2 GLU A 1 -13.341 7.871 12.563 1.00 7.99 H new ATOM 0 H3 GLU A 1 -12.901 9.135 11.519 1.00 7.99 H new ATOM 0 HA GLU A 1 -14.705 6.932 10.736 1.00 7.84 H new ATOM 0 HB2 GLU A 1 -13.031 8.803 9.026 1.00 8.47 H new ATOM 0 HB3 GLU A 1 -14.250 7.672 8.474 1.00 8.47 H new ATOM 0 HG2 GLU A 1 -14.618 10.296 9.910 1.00 8.83 H new ATOM 0 HG3 GLU A 1 -15.333 9.756 8.404 1.00 8.83 H new ATOM 18 N ASN A 2 -12.639 5.764 9.408 1.00 6.60 N ATOM 19 CA ASN A 2 -11.562 4.816 9.162 1.00 6.12 C ATOM 20 C ASN A 2 -10.942 5.061 7.798 1.00 5.40 C ATOM 21 O ASN A 2 -11.588 5.602 6.899 1.00 5.43 O ATOM 22 CB ASN A 2 -12.067 3.372 9.252 1.00 6.69 C ATOM 23 CG ASN A 2 -12.398 2.961 10.671 1.00 7.19 C ATOM 24 OD1 ASN A 2 -13.529 3.108 11.132 1.00 7.33 O ATOM 25 ND2 ASN A 2 -11.407 2.437 11.371 1.00 7.77 N ATOM 0 H ASN A 2 -13.398 5.722 8.728 1.00 6.60 H new ATOM 0 HA ASN A 2 -10.804 4.965 9.931 1.00 6.12 H new ATOM 0 HB2 ASN A 2 -12.954 3.261 8.629 1.00 6.69 H new ATOM 0 HB3 ASN A 2 -11.309 2.700 8.850 1.00 6.69 H new ATOM 0 HD21 ASN A 2 -11.565 2.136 12.333 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -10.484 2.333 10.949 1.00 7.77 H new ATOM 32 N PHE A 3 -9.691 4.656 7.644 1.00 5.12 N ATOM 33 CA PHE A 3 -8.963 4.846 6.393 1.00 4.84 C ATOM 34 C PHE A 3 -8.251 3.562 6.007 1.00 4.30 C ATOM 35 O PHE A 3 -7.944 2.732 6.867 1.00 4.34 O ATOM 36 CB PHE A 3 -7.965 6.010 6.509 1.00 5.46 C ATOM 37 CG PHE A 3 -6.973 5.872 7.638 1.00 6.08 C ATOM 38 CD1 PHE A 3 -7.269 6.357 8.902 1.00 6.50 C ATOM 39 CD2 PHE A 3 -5.745 5.259 7.435 1.00 6.60 C ATOM 40 CE1 PHE A 3 -6.365 6.232 9.942 1.00 7.33 C ATOM 41 CE2 PHE A 3 -4.839 5.132 8.469 1.00 7.48 C ATOM 42 CZ PHE A 3 -5.149 5.619 9.724 1.00 7.81 C ATOM 0 H PHE A 3 -9.153 4.190 8.374 1.00 5.12 H new ATOM 0 HA PHE A 3 -9.678 5.099 5.610 1.00 4.84 H new ATOM 0 HB2 PHE A 3 -7.418 6.098 5.570 1.00 5.46 H new ATOM 0 HB3 PHE A 3 -8.522 6.938 6.642 1.00 5.46 H new ATOM 0 HD1 PHE A 3 -8.219 6.840 9.078 1.00 6.50 H new ATOM 0 HD2 PHE A 3 -5.495 4.877 6.456 1.00 6.60 H new ATOM 0 HE1 PHE A 3 -6.611 6.613 10.922 1.00 7.33 H new ATOM 0 HE2 PHE A 3 -3.887 4.652 8.297 1.00 7.48 H new ATOM 0 HZ PHE A 3 -4.440 5.520 10.533 1.00 7.81 H new ATOM 52 N ALA A 4 -8.005 3.393 4.716 1.00 4.02 N ATOM 53 CA ALA A 4 -7.364 2.192 4.217 1.00 3.62 C ATOM 54 C ALA A 4 -5.848 2.350 4.194 1.00 3.11 C ATOM 55 O ALA A 4 -5.294 3.089 3.377 1.00 3.43 O ATOM 56 CB ALA A 4 -7.887 1.840 2.832 1.00 3.79 C ATOM 0 H ALA A 4 -8.241 4.076 3.996 1.00 4.02 H new ATOM 0 HA ALA A 4 -7.608 1.374 4.895 1.00 3.62 H new ATOM 0 HB1 ALA A 4 -7.393 0.936 2.476 1.00 3.79 H new ATOM 0 HB2 ALA A 4 -8.963 1.671 2.881 1.00 3.79 H new ATOM 0 HB3 ALA A 4 -7.680 2.661 2.145 1.00 3.79 H new ATOM 62 N GLY A 5 -5.185 1.650 5.103 1.00 2.87 N ATOM 63 CA GLY A 5 -3.736 1.652 5.145 1.00 2.68 C ATOM 64 C GLY A 5 -3.163 0.511 4.335 1.00 2.13 C ATOM 65 O GLY A 5 -2.002 0.131 4.498 1.00 2.52 O ATOM 0 H GLY A 5 -5.629 1.075 5.819 1.00 2.87 H new ATOM 0 HA2 GLY A 5 -3.360 2.600 4.760 1.00 2.68 H new ATOM 0 HA3 GLY A 5 -3.400 1.572 6.179 1.00 2.68 H new ATOM 69 N GLY A 6 -3.993 -0.043 3.464 1.00 1.72 N ATOM 70 CA GLY A 6 -3.578 -1.151 2.641 1.00 1.49 C ATOM 71 C GLY A 6 -3.446 -0.758 1.190 1.00 1.14 C ATOM 72 O GLY A 6 -4.373 -0.205 0.601 1.00 1.29 O ATOM 0 H GLY A 6 -4.955 0.261 3.315 1.00 1.72 H new ATOM 0 HA2 GLY A 6 -2.623 -1.533 3.002 1.00 1.49 H new ATOM 0 HA3 GLY A 6 -4.301 -1.962 2.733 1.00 1.49 H new ATOM 76 N CYS A 7 -2.276 -1.010 0.627 1.00 0.79 N ATOM 77 CA CYS A 7 -2.044 -0.786 -0.795 1.00 0.57 C ATOM 78 C CYS A 7 -2.641 -1.940 -1.608 1.00 0.39 C ATOM 79 O CYS A 7 -3.847 -1.966 -1.841 1.00 0.42 O ATOM 80 CB CYS A 7 -0.541 -0.646 -1.049 1.00 0.53 C ATOM 81 SG CYS A 7 -0.097 0.051 -2.666 1.00 0.84 S ATOM 0 H CYS A 7 -1.468 -1.371 1.133 1.00 0.79 H new ATOM 0 HA CYS A 7 -2.534 0.135 -1.110 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.113 -0.016 -0.269 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.079 -1.629 -0.955 1.00 0.53 H new ATOM 86 N LEU A 8 -1.818 -2.887 -2.040 1.00 0.39 N ATOM 87 CA LEU A 8 -2.325 -4.108 -2.651 1.00 0.33 C ATOM 88 C LEU A 8 -2.478 -5.192 -1.590 1.00 0.26 C ATOM 89 O LEU A 8 -2.475 -4.892 -0.395 1.00 0.31 O ATOM 90 CB LEU A 8 -1.409 -4.588 -3.780 1.00 0.51 C ATOM 91 CG LEU A 8 -1.427 -3.727 -5.048 1.00 0.80 C ATOM 92 CD1 LEU A 8 -0.557 -2.500 -4.893 1.00 1.33 C ATOM 93 CD2 LEU A 8 -0.984 -4.527 -6.253 1.00 1.36 C ATOM 0 H LEU A 8 -0.801 -2.833 -1.979 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.301 -3.893 -3.087 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.387 -4.630 -3.404 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.692 -5.606 -4.048 1.00 0.51 H new ATOM 0 HG LEU A 8 -2.455 -3.401 -5.204 1.00 0.80 H new ATOM 0 HD11 LEU A 8 -0.592 -1.911 -5.810 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -0.922 -1.898 -4.061 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.471 -2.805 -4.697 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.006 -3.893 -7.139 1.00 1.36 H new ATOM 0 HD22 LEU A 8 0.030 -4.893 -6.094 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -1.657 -5.373 -6.396 1.00 1.36 H new ATOM 105 N THR A 9 -2.587 -6.442 -2.022 1.00 0.32 N ATOM 106 CA THR A 9 -2.772 -7.560 -1.100 1.00 0.43 C ATOM 107 C THR A 9 -1.534 -7.776 -0.215 1.00 0.57 C ATOM 108 O THR A 9 -0.484 -8.232 -0.674 1.00 1.35 O ATOM 109 CB THR A 9 -3.114 -8.864 -1.862 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.208 -9.969 -0.951 1.00 0.68 O ATOM 111 CG2 THR A 9 -2.084 -9.163 -2.941 1.00 0.65 C ATOM 0 H THR A 9 -2.551 -6.709 -3.006 1.00 0.32 H new ATOM 0 HA THR A 9 -3.612 -7.303 -0.454 1.00 0.43 H new ATOM 0 HB THR A 9 -4.080 -8.720 -2.346 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.426 -10.785 -1.448 1.00 0.68 H new ATOM 0 HG21 THR A 9 -2.354 -10.085 -3.456 1.00 0.65 H new ATOM 0 HG22 THR A 9 -2.058 -8.341 -3.657 1.00 0.65 H new ATOM 0 HG23 THR A 9 -1.101 -9.278 -2.484 1.00 0.65 H new ATOM 119 N GLY A 10 -1.660 -7.429 1.060 1.00 0.36 N ATOM 120 CA GLY A 10 -0.568 -7.621 1.992 1.00 0.30 C ATOM 121 C GLY A 10 0.419 -6.476 1.947 1.00 0.20 C ATOM 122 O GLY A 10 1.539 -6.590 2.444 1.00 0.29 O ATOM 0 H GLY A 10 -2.501 -7.017 1.465 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.966 -7.718 3.002 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.053 -8.554 1.761 1.00 0.30 H new ATOM 126 N PHE A 11 0.006 -5.369 1.348 1.00 0.18 N ATOM 127 CA PHE A 11 0.866 -4.202 1.222 1.00 0.15 C ATOM 128 C PHE A 11 0.440 -3.108 2.183 1.00 0.21 C ATOM 129 O PHE A 11 -0.681 -2.608 2.114 1.00 0.35 O ATOM 130 CB PHE A 11 0.821 -3.647 -0.201 1.00 0.20 C ATOM 131 CG PHE A 11 1.574 -4.455 -1.219 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.274 -5.790 -1.434 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.573 -3.865 -1.977 1.00 0.33 C ATOM 134 CE1 PHE A 11 1.956 -6.526 -2.381 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.263 -4.597 -2.928 1.00 0.42 C ATOM 136 CZ PHE A 11 2.955 -5.931 -3.129 1.00 0.42 C ATOM 0 H PHE A 11 -0.922 -5.254 0.941 1.00 0.18 H new ATOM 0 HA PHE A 11 1.881 -4.520 1.460 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.220 -3.574 -0.514 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.223 -2.634 -0.193 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.496 -6.261 -0.852 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.816 -2.824 -1.824 1.00 0.33 H new ATOM 0 HE1 PHE A 11 1.710 -7.566 -2.538 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.041 -4.128 -3.512 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.493 -6.506 -3.868 1.00 0.42 H new ATOM 146 N MET A 12 1.333 -2.723 3.074 1.00 0.22 N ATOM 147 CA MET A 12 1.067 -1.604 3.957 1.00 0.32 C ATOM 148 C MET A 12 1.344 -0.299 3.229 1.00 0.28 C ATOM 149 O MET A 12 2.502 0.066 3.004 1.00 0.28 O ATOM 150 CB MET A 12 1.925 -1.693 5.216 1.00 0.46 C ATOM 151 CG MET A 12 1.785 -0.488 6.135 1.00 1.00 C ATOM 152 SD MET A 12 2.802 -0.619 7.616 1.00 1.85 S ATOM 153 CE MET A 12 2.019 -1.998 8.449 1.00 2.55 C ATOM 0 H MET A 12 2.243 -3.165 3.205 1.00 0.22 H new ATOM 0 HA MET A 12 0.019 -1.636 4.254 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.654 -2.593 5.767 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.970 -1.799 4.926 1.00 0.46 H new ATOM 0 HG2 MET A 12 2.061 0.414 5.589 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.740 -0.378 6.426 1.00 1.00 H new ATOM 0 HE1 MET A 12 1.848 -1.742 9.495 1.00 2.55 H new ATOM 0 HE2 MET A 12 1.066 -2.219 7.969 1.00 2.55 H new ATOM 0 HE3 MET A 12 2.666 -2.873 8.391 1.00 2.55 H new ATOM 163 N ARG A 13 0.283 0.370 2.815 1.00 0.30 N ATOM 164 CA ARG A 13 0.411 1.676 2.196 1.00 0.30 C ATOM 165 C ARG A 13 0.301 2.755 3.252 1.00 0.29 C ATOM 166 O ARG A 13 -0.609 2.747 4.075 1.00 0.46 O ATOM 167 CB ARG A 13 -0.656 1.911 1.132 1.00 0.43 C ATOM 168 CG ARG A 13 -0.493 3.241 0.408 1.00 0.53 C ATOM 169 CD ARG A 13 -1.720 3.588 -0.414 1.00 0.67 C ATOM 170 NE ARG A 13 -2.908 3.702 0.425 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.140 3.894 -0.049 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.330 4.119 -1.344 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.178 3.895 0.778 1.00 1.65 N ATOM 0 H ARG A 13 -0.675 0.031 2.896 1.00 0.30 H new ATOM 0 HA ARG A 13 1.387 1.714 1.712 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -0.620 1.101 0.404 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.640 1.876 1.599 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.308 4.031 1.136 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.380 3.196 -0.243 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.553 4.528 -0.941 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -1.880 2.822 -1.172 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.789 3.631 1.436 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.533 4.145 -1.979 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.273 4.265 -1.703 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.034 3.749 1.777 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.120 4.042 0.414 1.00 1.65 H new ATOM 187 N THR A 14 1.217 3.687 3.205 1.00 0.20 N ATOM 188 CA THR A 14 1.240 4.776 4.160 1.00 0.24 C ATOM 189 C THR A 14 0.779 6.069 3.501 1.00 0.19 C ATOM 190 O THR A 14 0.787 6.175 2.271 1.00 0.20 O ATOM 191 CB THR A 14 2.659 4.968 4.729 1.00 0.34 C ATOM 192 OG1 THR A 14 3.613 5.011 3.660 1.00 0.72 O ATOM 193 CG2 THR A 14 3.008 3.844 5.687 1.00 0.72 C ATOM 0 H THR A 14 1.964 3.718 2.512 1.00 0.20 H new ATOM 0 HA THR A 14 0.561 4.526 4.975 1.00 0.24 H new ATOM 0 HB THR A 14 2.688 5.911 5.275 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.512 5.135 4.029 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.014 3.998 6.078 1.00 0.72 H new ATOM 0 HG22 THR A 14 2.296 3.835 6.512 1.00 0.72 H new ATOM 0 HG23 THR A 14 2.965 2.891 5.160 1.00 0.72 H new ATOM 201 N PRO A 15 0.368 7.071 4.307 1.00 0.27 N ATOM 202 CA PRO A 15 0.029 8.415 3.808 1.00 0.29 C ATOM 203 C PRO A 15 1.249 9.123 3.219 1.00 0.29 C ATOM 204 O PRO A 15 1.169 10.260 2.754 1.00 0.46 O ATOM 205 CB PRO A 15 -0.464 9.158 5.054 1.00 0.45 C ATOM 206 CG PRO A 15 -0.774 8.096 6.051 1.00 0.75 C ATOM 207 CD PRO A 15 0.174 6.970 5.763 1.00 0.42 C ATOM 0 HA PRO A 15 -0.709 8.378 3.007 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.297 9.841 5.431 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -1.347 9.757 4.831 1.00 0.45 H new ATOM 0 HG2 PRO A 15 -0.644 8.466 7.068 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -1.809 7.767 5.962 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.113 7.083 6.305 1.00 0.42 H new ATOM 0 HD3 PRO A 15 -0.245 6.005 6.049 1.00 0.42 H new ATOM 215 N ASP A 16 2.374 8.424 3.259 1.00 0.29 N ATOM 216 CA ASP A 16 3.612 8.879 2.653 1.00 0.42 C ATOM 217 C ASP A 16 3.549 8.624 1.150 1.00 0.37 C ATOM 218 O ASP A 16 4.320 9.187 0.377 1.00 0.60 O ATOM 219 CB ASP A 16 4.794 8.127 3.286 1.00 0.64 C ATOM 220 CG ASP A 16 6.148 8.565 2.756 1.00 1.29 C ATOM 221 OD1 ASP A 16 6.645 9.634 3.178 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.736 7.827 1.935 1.00 1.99 O ATOM 0 H ASP A 16 2.451 7.516 3.718 1.00 0.29 H new ATOM 0 HA ASP A 16 3.750 9.947 2.825 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.771 8.274 4.366 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.672 7.059 3.107 1.00 0.64 H new ATOM 227 N GLY A 17 2.592 7.784 0.746 1.00 0.27 N ATOM 228 CA GLY A 17 2.392 7.498 -0.663 1.00 0.34 C ATOM 229 C GLY A 17 3.235 6.338 -1.135 1.00 0.35 C ATOM 230 O GLY A 17 3.607 6.259 -2.303 1.00 0.66 O ATOM 0 H GLY A 17 1.952 7.298 1.374 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.340 7.276 -0.841 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.635 8.384 -1.250 1.00 0.34 H new ATOM 234 N ARG A 18 3.525 5.427 -0.220 1.00 0.26 N ATOM 235 CA ARG A 18 4.417 4.317 -0.506 1.00 0.27 C ATOM 236 C ARG A 18 3.841 3.005 0.027 1.00 0.25 C ATOM 237 O ARG A 18 3.175 2.985 1.063 1.00 0.46 O ATOM 238 CB ARG A 18 5.787 4.620 0.103 1.00 0.41 C ATOM 239 CG ARG A 18 6.814 3.505 -0.020 1.00 1.37 C ATOM 240 CD ARG A 18 8.194 4.005 0.373 1.00 1.54 C ATOM 241 NE ARG A 18 8.110 5.114 1.328 1.00 1.94 N ATOM 242 CZ ARG A 18 8.973 5.331 2.316 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.013 4.521 2.500 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.800 6.380 3.110 1.00 3.54 N ATOM 0 H ARG A 18 3.154 5.435 0.730 1.00 0.26 H new ATOM 0 HA ARG A 18 4.526 4.198 -1.584 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.188 5.515 -0.373 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.653 4.853 1.159 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.529 2.668 0.618 1.00 1.37 H new ATOM 0 HG3 ARG A 18 6.834 3.133 -1.044 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.767 3.188 0.811 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.732 4.330 -0.518 1.00 1.54 H new ATOM 0 HE ARG A 18 7.333 5.767 1.227 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.155 3.724 1.880 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.668 4.697 3.261 1.00 2.99 H new ATOM 0 HH21 ARG A 18 8.012 7.009 2.959 1.00 3.54 H new ATOM 0 HH22 ARG A 18 9.455 6.557 3.871 1.00 3.54 H new ATOM 258 N CYS A 19 4.086 1.921 -0.696 1.00 0.27 N ATOM 259 CA CYS A 19 3.531 0.619 -0.350 1.00 0.38 C ATOM 260 C CYS A 19 4.641 -0.365 0.027 1.00 0.30 C ATOM 261 O CYS A 19 5.548 -0.617 -0.765 1.00 0.38 O ATOM 262 CB CYS A 19 2.732 0.068 -1.539 1.00 0.57 C ATOM 263 SG CYS A 19 1.496 1.229 -2.230 1.00 0.70 S ATOM 0 H CYS A 19 4.670 1.918 -1.532 1.00 0.27 H new ATOM 0 HA CYS A 19 2.873 0.741 0.510 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.428 -0.213 -2.329 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.221 -0.842 -1.226 1.00 0.57 H new ATOM 268 N LYS A 20 4.576 -0.907 1.234 1.00 0.29 N ATOM 269 CA LYS A 20 5.521 -1.930 1.663 1.00 0.35 C ATOM 270 C LYS A 20 4.776 -3.167 2.144 1.00 0.25 C ATOM 271 O LYS A 20 4.031 -3.103 3.123 1.00 0.32 O ATOM 272 CB LYS A 20 6.425 -1.405 2.785 1.00 0.57 C ATOM 273 CG LYS A 20 7.534 -2.379 3.164 1.00 1.23 C ATOM 274 CD LYS A 20 8.370 -1.897 4.341 1.00 1.33 C ATOM 275 CE LYS A 20 7.784 -2.334 5.680 1.00 1.62 C ATOM 276 NZ LYS A 20 6.518 -1.628 6.013 1.00 1.70 N ATOM 0 H LYS A 20 3.879 -0.656 1.935 1.00 0.29 H new ATOM 0 HA LYS A 20 6.144 -2.193 0.808 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.870 -0.460 2.473 1.00 0.57 H new ATOM 0 HB3 LYS A 20 5.817 -1.195 3.665 1.00 0.57 H new ATOM 0 HG2 LYS A 20 7.094 -3.345 3.409 1.00 1.23 H new ATOM 0 HG3 LYS A 20 8.184 -2.534 2.303 1.00 1.23 H new ATOM 0 HD2 LYS A 20 9.385 -2.284 4.247 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.440 -0.810 4.314 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.601 -3.408 5.658 1.00 1.62 H new ATOM 0 HE3 LYS A 20 8.515 -2.151 6.468 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.395 -1.605 7.045 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.556 -0.655 5.647 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 5.716 -2.130 5.580 1.00 1.70 H new ATOM 290 N PRO A 21 4.941 -4.301 1.450 1.00 0.24 N ATOM 291 CA PRO A 21 4.346 -5.570 1.872 1.00 0.30 C ATOM 292 C PRO A 21 4.721 -5.939 3.301 1.00 0.39 C ATOM 293 O PRO A 21 5.851 -5.717 3.738 1.00 0.50 O ATOM 294 CB PRO A 21 4.937 -6.588 0.897 1.00 0.46 C ATOM 295 CG PRO A 21 5.287 -5.794 -0.312 1.00 0.47 C ATOM 296 CD PRO A 21 5.699 -4.438 0.193 1.00 0.35 C ATOM 0 HA PRO A 21 3.257 -5.527 1.859 1.00 0.30 H new ATOM 0 HB2 PRO A 21 5.816 -7.076 1.318 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.219 -7.373 0.661 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.096 -6.266 -0.869 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.436 -5.717 -0.989 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.774 -4.381 0.363 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.447 -3.650 -0.517 1.00 0.35 H new ATOM 304 N THR A 22 3.762 -6.487 4.024 1.00 0.47 N ATOM 305 CA THR A 22 4.000 -6.946 5.378 1.00 0.67 C ATOM 306 C THR A 22 4.470 -8.397 5.359 1.00 1.03 C ATOM 307 O THR A 22 3.675 -9.314 5.153 1.00 1.75 O ATOM 308 CB THR A 22 2.731 -6.804 6.246 1.00 0.97 C ATOM 309 OG1 THR A 22 1.621 -7.438 5.595 1.00 1.67 O ATOM 310 CG2 THR A 22 2.419 -5.335 6.493 1.00 0.83 C ATOM 0 H THR A 22 2.807 -6.625 3.693 1.00 0.47 H new ATOM 0 HA THR A 22 4.778 -6.323 5.819 1.00 0.67 H new ATOM 0 HB THR A 22 2.907 -7.289 7.206 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.898 -8.314 5.254 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.522 -5.252 7.106 1.00 0.83 H new ATOM 0 HG22 THR A 22 3.257 -4.867 7.010 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.255 -4.833 5.540 1.00 0.83 H new ATOM 318 N PHE A 23 5.766 -8.593 5.540 1.00 1.36 N ATOM 319 CA PHE A 23 6.347 -9.923 5.494 1.00 1.80 C ATOM 320 C PHE A 23 7.061 -10.249 6.801 1.00 2.57 C ATOM 321 O PHE A 23 6.705 -11.267 7.429 1.00 3.05 O ATOM 322 CB PHE A 23 7.294 -10.064 4.293 1.00 2.15 C ATOM 323 CG PHE A 23 8.442 -9.088 4.267 1.00 2.77 C ATOM 324 CD1 PHE A 23 8.263 -7.793 3.799 1.00 3.48 C ATOM 325 CD2 PHE A 23 9.704 -9.467 4.694 1.00 3.25 C ATOM 326 CE1 PHE A 23 9.315 -6.900 3.763 1.00 4.57 C ATOM 327 CE2 PHE A 23 10.761 -8.578 4.661 1.00 4.37 C ATOM 328 CZ PHE A 23 10.565 -7.293 4.195 1.00 5.00 C ATOM 329 OXT PHE A 23 7.947 -9.475 7.217 1.00 3.31 O ATOM 0 H PHE A 23 6.436 -7.845 5.720 1.00 1.36 H new ATOM 0 HA PHE A 23 5.539 -10.643 5.368 1.00 1.80 H new ATOM 0 HB2 PHE A 23 7.698 -11.076 4.285 1.00 2.15 H new ATOM 0 HB3 PHE A 23 6.715 -9.945 3.377 1.00 2.15 H new ATOM 0 HD1 PHE A 23 7.287 -7.480 3.458 1.00 3.48 H new ATOM 0 HD2 PHE A 23 9.864 -10.471 5.058 1.00 3.25 H new ATOM 0 HE1 PHE A 23 9.160 -5.896 3.397 1.00 4.57 H new ATOM 0 HE2 PHE A 23 11.739 -8.888 4.999 1.00 4.37 H new ATOM 0 HZ PHE A 23 11.390 -6.596 4.169 1.00 5.00 H new TER 339 PHE A 23