USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 Set 1.1: A 9 THR OG1 : rot 180:sc= 0.0282 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.028 K(o=0.00022,f=-1.3!) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0384 USER MOD Single : A 20 HIS : +bothHN:sc= -0.309! C(o=-0.31!,f=-10!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -50:sc= 0.495 USER MOD Single : A 33 ASN : amide:sc= 1.13 K(o=1.1,f=-0.041) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -17.183 -4.286 -16.917 1.00 0.00 N ATOM 2 CA ASP A 1 -16.901 -4.895 -15.598 1.00 0.00 C ATOM 3 C ASP A 1 -15.491 -4.538 -15.149 1.00 0.00 C ATOM 4 O ASP A 1 -14.541 -4.664 -15.920 1.00 0.00 O ATOM 5 CB ASP A 1 -17.064 -6.416 -15.666 1.00 0.00 C ATOM 6 CG ASP A 1 -16.813 -7.085 -14.331 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.673 -6.972 -13.433 1.00 0.00 O ATOM 8 OD2 ASP A 1 -15.757 -7.728 -14.173 1.00 0.00 O ATOM 0 H1 ASP A 1 -18.148 -4.535 -17.215 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.098 -3.252 -16.847 1.00 0.00 H new ATOM 0 H3 ASP A 1 -16.501 -4.643 -17.617 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.613 -4.502 -14.873 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -18.072 -6.656 -16.005 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.374 -6.820 -16.407 1.00 0.00 H new ATOM 15 N GLU A 2 -15.362 -4.076 -13.912 1.00 0.00 N ATOM 16 CA GLU A 2 -14.070 -3.662 -13.380 1.00 0.00 C ATOM 17 C GLU A 2 -13.997 -3.930 -11.880 1.00 0.00 C ATOM 18 O GLU A 2 -13.022 -4.510 -11.399 1.00 0.00 O ATOM 19 CB GLU A 2 -13.838 -2.176 -13.669 1.00 0.00 C ATOM 20 CG GLU A 2 -12.510 -1.642 -13.154 1.00 0.00 C ATOM 21 CD GLU A 2 -12.258 -0.211 -13.580 1.00 0.00 C ATOM 22 OE1 GLU A 2 -12.816 0.712 -12.949 1.00 0.00 O ATOM 23 OE2 GLU A 2 -11.503 0.000 -14.556 1.00 0.00 O ATOM 0 H GLU A 2 -16.138 -3.978 -13.257 1.00 0.00 H new ATOM 0 HA GLU A 2 -13.288 -4.243 -13.869 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.889 -2.014 -14.746 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.647 -1.599 -13.221 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.495 -1.702 -12.066 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -11.701 -2.275 -13.519 1.00 0.00 H new ATOM 30 N THR A 3 -15.035 -3.519 -11.155 1.00 0.00 N ATOM 31 CA THR A 3 -15.110 -3.733 -9.707 1.00 0.00 C ATOM 32 C THR A 3 -13.951 -3.029 -8.985 1.00 0.00 C ATOM 33 O THR A 3 -12.966 -3.666 -8.597 1.00 0.00 O ATOM 34 CB THR A 3 -15.097 -5.241 -9.369 1.00 0.00 C ATOM 35 OG1 THR A 3 -16.049 -5.930 -10.197 1.00 0.00 O ATOM 36 CG2 THR A 3 -15.438 -5.487 -7.901 1.00 0.00 C ATOM 0 H THR A 3 -15.841 -3.033 -11.547 1.00 0.00 H new ATOM 0 HA THR A 3 -16.050 -3.304 -9.361 1.00 0.00 H new ATOM 0 HB THR A 3 -14.092 -5.618 -9.556 1.00 0.00 H new ATOM 0 HG1 THR A 3 -16.038 -6.886 -9.982 1.00 0.00 H new ATOM 0 HG21 THR A 3 -15.420 -6.558 -7.698 1.00 0.00 H new ATOM 0 HG22 THR A 3 -14.706 -4.985 -7.268 1.00 0.00 H new ATOM 0 HG23 THR A 3 -16.432 -5.094 -7.688 1.00 0.00 H new ATOM 44 N PRO A 4 -14.042 -1.696 -8.825 1.00 0.00 N ATOM 45 CA PRO A 4 -13.028 -0.903 -8.128 1.00 0.00 C ATOM 46 C PRO A 4 -13.163 -0.999 -6.611 1.00 0.00 C ATOM 47 O PRO A 4 -13.903 -1.835 -6.093 1.00 0.00 O ATOM 48 CB PRO A 4 -13.305 0.537 -8.590 1.00 0.00 C ATOM 49 CG PRO A 4 -14.418 0.450 -9.584 1.00 0.00 C ATOM 50 CD PRO A 4 -15.126 -0.844 -9.316 1.00 0.00 C ATOM 0 HA PRO A 4 -12.020 -1.251 -8.356 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -13.585 1.169 -7.747 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -12.416 0.979 -9.039 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.099 1.294 -9.479 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -14.032 0.477 -10.603 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -15.919 -0.728 -8.577 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -15.586 -1.250 -10.217 1.00 0.00 H new ATOM 58 N ASP A 5 -12.443 -0.138 -5.907 1.00 0.00 N ATOM 59 CA ASP A 5 -12.478 -0.112 -4.450 1.00 0.00 C ATOM 60 C ASP A 5 -12.342 1.319 -3.940 1.00 0.00 C ATOM 61 O ASP A 5 -11.747 2.171 -4.602 1.00 0.00 O ATOM 62 CB ASP A 5 -11.366 -0.994 -3.861 1.00 0.00 C ATOM 63 CG ASP A 5 -9.995 -0.718 -4.458 1.00 0.00 C ATOM 64 OD1 ASP A 5 -9.437 0.370 -4.219 1.00 0.00 O ATOM 65 OD2 ASP A 5 -9.463 -1.604 -5.167 1.00 0.00 O ATOM 0 H ASP A 5 -11.823 0.557 -6.324 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.440 -0.510 -4.126 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.322 -0.839 -2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.620 -2.042 -4.022 1.00 0.00 H new ATOM 70 N GLU A 6 -12.934 1.583 -2.776 1.00 0.00 N ATOM 71 CA GLU A 6 -12.837 2.890 -2.136 1.00 0.00 C ATOM 72 C GLU A 6 -11.514 3.016 -1.394 1.00 0.00 C ATOM 73 O GLU A 6 -10.997 4.113 -1.192 1.00 0.00 O ATOM 74 CB GLU A 6 -14.001 3.094 -1.163 1.00 0.00 C ATOM 75 CG GLU A 6 -14.094 2.019 -0.088 1.00 0.00 C ATOM 76 CD GLU A 6 -15.092 2.362 0.998 1.00 0.00 C ATOM 77 OE1 GLU A 6 -16.291 2.067 0.828 1.00 0.00 O ATOM 78 OE2 GLU A 6 -14.682 2.935 2.029 1.00 0.00 O ATOM 0 H GLU A 6 -13.489 0.903 -2.256 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.885 3.658 -2.908 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.896 4.067 -0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.934 3.115 -1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.377 1.073 -0.550 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -13.111 1.874 0.360 1.00 0.00 H new ATOM 85 N CYS A 7 -10.990 1.876 -0.982 1.00 0.00 N ATOM 86 CA CYS A 7 -9.705 1.801 -0.320 1.00 0.00 C ATOM 87 C CYS A 7 -8.912 0.656 -0.925 1.00 0.00 C ATOM 88 O CYS A 7 -9.403 -0.473 -1.004 1.00 0.00 O ATOM 89 CB CYS A 7 -9.894 1.604 1.185 1.00 0.00 C ATOM 90 SG CYS A 7 -11.074 0.279 1.624 1.00 0.00 S ATOM 0 H CYS A 7 -11.448 0.972 -1.099 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.157 2.732 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.927 1.378 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.238 2.541 1.623 1.00 0.00 H new ATOM 95 N VAL A 8 -7.698 0.949 -1.360 1.00 0.00 N ATOM 96 CA VAL A 8 -6.923 -0.003 -2.139 1.00 0.00 C ATOM 97 C VAL A 8 -6.505 -1.206 -1.294 1.00 0.00 C ATOM 98 O VAL A 8 -6.046 -1.070 -0.154 1.00 0.00 O ATOM 99 CB VAL A 8 -5.693 0.667 -2.797 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.742 1.231 -1.761 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.967 -0.308 -3.708 1.00 0.00 C ATOM 0 H VAL A 8 -7.228 1.838 -1.187 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.568 -0.366 -2.939 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.060 1.498 -3.399 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.891 1.693 -2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.260 1.979 -1.161 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.390 0.427 -1.114 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.107 0.187 -4.158 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.629 -1.166 -3.127 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.644 -0.645 -4.493 1.00 0.00 H new ATOM 111 N THR A 9 -6.707 -2.383 -1.864 1.00 0.00 N ATOM 112 CA THR A 9 -6.447 -3.640 -1.189 1.00 0.00 C ATOM 113 C THR A 9 -4.984 -4.063 -1.300 1.00 0.00 C ATOM 114 O THR A 9 -4.193 -3.450 -2.023 1.00 0.00 O ATOM 115 CB THR A 9 -7.362 -4.739 -1.751 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.404 -4.654 -3.182 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.770 -4.601 -1.194 1.00 0.00 C ATOM 0 H THR A 9 -7.059 -2.492 -2.815 1.00 0.00 H new ATOM 0 HA THR A 9 -6.662 -3.493 -0.131 1.00 0.00 H new ATOM 0 HB THR A 9 -6.959 -5.707 -1.454 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.987 -5.358 -3.535 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.402 -5.388 -1.604 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.742 -4.687 -0.108 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.177 -3.628 -1.470 1.00 0.00 H new ATOM 125 N ARG A 10 -4.637 -5.115 -0.567 1.00 0.00 N ATOM 126 CA ARG A 10 -3.262 -5.568 -0.445 1.00 0.00 C ATOM 127 C ARG A 10 -2.713 -6.065 -1.779 1.00 0.00 C ATOM 128 O ARG A 10 -3.402 -6.755 -2.526 1.00 0.00 O ATOM 129 CB ARG A 10 -3.191 -6.683 0.605 1.00 0.00 C ATOM 130 CG ARG A 10 -1.815 -6.854 1.221 1.00 0.00 C ATOM 131 CD ARG A 10 -1.791 -7.959 2.268 1.00 0.00 C ATOM 132 NE ARG A 10 -0.606 -7.871 3.121 1.00 0.00 N ATOM 133 CZ ARG A 10 0.143 -8.912 3.482 1.00 0.00 C ATOM 134 NH1 ARG A 10 -0.173 -10.140 3.084 1.00 0.00 N ATOM 135 NH2 ARG A 10 1.205 -8.720 4.254 1.00 0.00 N ATOM 0 H ARG A 10 -5.305 -5.677 -0.040 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.647 -4.724 -0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.910 -6.471 1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.493 -7.624 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.093 -7.082 0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.503 -5.915 1.678 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.688 -7.896 2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.812 -8.930 1.773 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.334 -6.949 3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.994 -10.291 2.498 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.406 -10.932 3.365 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.444 -7.779 4.568 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.782 -9.513 4.534 1.00 0.00 H new ATOM 149 N GLY A 11 -1.476 -5.689 -2.077 1.00 0.00 N ATOM 150 CA GLY A 11 -0.824 -6.156 -3.285 1.00 0.00 C ATOM 151 C GLY A 11 -0.873 -5.139 -4.407 1.00 0.00 C ATOM 152 O GLY A 11 -0.085 -5.206 -5.355 1.00 0.00 O ATOM 0 H GLY A 11 -0.910 -5.066 -1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.216 -6.395 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.300 -7.079 -3.616 1.00 0.00 H new ATOM 156 N ASN A 12 -1.791 -4.190 -4.305 1.00 0.00 N ATOM 157 CA ASN A 12 -1.949 -3.180 -5.337 1.00 0.00 C ATOM 158 C ASN A 12 -1.044 -1.980 -5.087 1.00 0.00 C ATOM 159 O ASN A 12 -0.553 -1.767 -3.974 1.00 0.00 O ATOM 160 CB ASN A 12 -3.406 -2.739 -5.436 1.00 0.00 C ATOM 161 CG ASN A 12 -4.294 -3.795 -6.066 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.834 -4.620 -6.857 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.571 -3.776 -5.729 1.00 0.00 N ATOM 0 H ASN A 12 -2.436 -4.099 -3.520 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.653 -3.627 -6.286 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.779 -2.504 -4.439 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.465 -1.823 -6.023 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.214 -4.460 -6.127 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.914 -3.077 -5.070 1.00 0.00 H new ATOM 170 N PHE A 13 -0.827 -1.214 -6.149 1.00 0.00 N ATOM 171 CA PHE A 13 0.083 -0.079 -6.130 1.00 0.00 C ATOM 172 C PHE A 13 -0.499 1.088 -5.335 1.00 0.00 C ATOM 173 O PHE A 13 -1.692 1.382 -5.423 1.00 0.00 O ATOM 174 CB PHE A 13 0.380 0.359 -7.571 1.00 0.00 C ATOM 175 CG PHE A 13 1.435 1.423 -7.695 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.094 2.765 -7.663 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.766 1.078 -7.851 1.00 0.00 C ATOM 178 CE1 PHE A 13 2.061 3.744 -7.782 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.738 2.052 -7.972 1.00 0.00 C ATOM 180 CZ PHE A 13 3.386 3.386 -7.937 1.00 0.00 C ATOM 0 H PHE A 13 -1.280 -1.364 -7.051 1.00 0.00 H new ATOM 0 HA PHE A 13 1.007 -0.385 -5.640 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.693 -0.513 -8.145 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.542 0.725 -8.023 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.059 3.050 -7.544 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.048 0.036 -7.878 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.782 4.787 -7.754 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.773 1.770 -8.094 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.145 4.149 -8.031 1.00 0.00 H new ATOM 190 N CYS A 14 0.357 1.746 -4.567 1.00 0.00 N ATOM 191 CA CYS A 14 -0.029 2.927 -3.817 1.00 0.00 C ATOM 192 C CYS A 14 0.784 4.128 -4.285 1.00 0.00 C ATOM 193 O CYS A 14 2.007 4.051 -4.405 1.00 0.00 O ATOM 194 CB CYS A 14 0.174 2.714 -2.310 1.00 0.00 C ATOM 195 SG CYS A 14 -0.099 4.223 -1.316 1.00 0.00 S ATOM 0 H CYS A 14 1.333 1.476 -4.448 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.088 3.114 -3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.506 1.935 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.187 2.352 -2.136 1.00 0.00 H new ATOM 200 N ALA A 15 0.094 5.227 -4.570 1.00 0.00 N ATOM 201 CA ALA A 15 0.742 6.466 -4.984 1.00 0.00 C ATOM 202 C ALA A 15 1.596 7.027 -3.848 1.00 0.00 C ATOM 203 O ALA A 15 1.418 6.623 -2.700 1.00 0.00 O ATOM 204 CB ALA A 15 -0.309 7.480 -5.418 1.00 0.00 C ATOM 0 H ALA A 15 -0.923 5.284 -4.521 1.00 0.00 H new ATOM 0 HA ALA A 15 1.397 6.257 -5.830 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.182 8.403 -5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.881 7.076 -6.254 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.981 7.687 -4.585 1.00 0.00 H new ATOM 210 N THR A 16 2.496 7.961 -4.169 1.00 0.00 N ATOM 211 CA THR A 16 3.435 8.528 -3.198 1.00 0.00 C ATOM 212 C THR A 16 2.786 8.797 -1.836 1.00 0.00 C ATOM 213 O THR A 16 1.931 9.674 -1.699 1.00 0.00 O ATOM 214 CB THR A 16 4.058 9.824 -3.733 1.00 0.00 C ATOM 215 OG1 THR A 16 3.170 10.452 -4.672 1.00 0.00 O ATOM 216 CG2 THR A 16 5.395 9.543 -4.396 1.00 0.00 C ATOM 0 H THR A 16 2.594 8.345 -5.109 1.00 0.00 H new ATOM 0 HA THR A 16 4.214 7.779 -3.053 1.00 0.00 H new ATOM 0 HB THR A 16 4.221 10.497 -2.891 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.578 11.279 -5.005 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.820 10.475 -4.768 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.075 9.099 -3.669 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.251 8.852 -5.227 1.00 0.00 H new ATOM 224 N PRO A 17 3.213 8.036 -0.810 1.00 0.00 N ATOM 225 CA PRO A 17 2.562 8.007 0.506 1.00 0.00 C ATOM 226 C PRO A 17 2.515 9.366 1.191 1.00 0.00 C ATOM 227 O PRO A 17 1.516 9.709 1.814 1.00 0.00 O ATOM 228 CB PRO A 17 3.421 7.035 1.329 1.00 0.00 C ATOM 229 CG PRO A 17 4.181 6.239 0.329 1.00 0.00 C ATOM 230 CD PRO A 17 4.388 7.148 -0.854 1.00 0.00 C ATOM 0 HA PRO A 17 1.519 7.707 0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.094 7.573 1.997 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.800 6.393 1.953 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.135 5.907 0.738 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.629 5.344 0.042 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.319 7.709 -0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.434 6.588 -1.788 1.00 0.00 H new ATOM 238 N GLU A 18 3.576 10.148 1.048 1.00 0.00 N ATOM 239 CA GLU A 18 3.700 11.415 1.766 1.00 0.00 C ATOM 240 C GLU A 18 2.633 12.422 1.323 1.00 0.00 C ATOM 241 O GLU A 18 2.292 13.342 2.068 1.00 0.00 O ATOM 242 CB GLU A 18 5.098 12.002 1.550 1.00 0.00 C ATOM 243 CG GLU A 18 5.413 13.199 2.432 1.00 0.00 C ATOM 244 CD GLU A 18 5.475 12.845 3.904 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.323 12.011 4.285 1.00 0.00 O ATOM 246 OE2 GLU A 18 4.681 13.402 4.688 1.00 0.00 O ATOM 0 H GLU A 18 4.366 9.929 0.441 1.00 0.00 H new ATOM 0 HA GLU A 18 3.548 11.215 2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.839 11.224 1.734 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.199 12.298 0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.367 13.629 2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.654 13.966 2.279 1.00 0.00 H new ATOM 253 N VAL A 19 2.090 12.229 0.126 1.00 0.00 N ATOM 254 CA VAL A 19 1.145 13.191 -0.442 1.00 0.00 C ATOM 255 C VAL A 19 -0.267 13.023 0.132 1.00 0.00 C ATOM 256 O VAL A 19 -1.018 13.992 0.243 1.00 0.00 O ATOM 257 CB VAL A 19 1.083 13.070 -1.989 1.00 0.00 C ATOM 258 CG1 VAL A 19 0.116 14.087 -2.587 1.00 0.00 C ATOM 259 CG2 VAL A 19 2.470 13.242 -2.603 1.00 0.00 C ATOM 0 H VAL A 19 2.284 11.423 -0.468 1.00 0.00 H new ATOM 0 HA VAL A 19 1.513 14.180 -0.169 1.00 0.00 H new ATOM 0 HB VAL A 19 0.716 12.071 -2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.096 13.976 -3.671 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.883 13.918 -2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.444 15.095 -2.331 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.401 13.153 -3.687 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.863 14.225 -2.343 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.137 12.471 -2.217 1.00 0.00 H new ATOM 269 N HIS A 20 -0.626 11.802 0.514 1.00 0.00 N ATOM 270 CA HIS A 20 -1.998 11.528 0.957 1.00 0.00 C ATOM 271 C HIS A 20 -2.048 10.841 2.325 1.00 0.00 C ATOM 272 O HIS A 20 -2.982 11.043 3.100 1.00 0.00 O ATOM 273 CB HIS A 20 -2.720 10.661 -0.091 1.00 0.00 C ATOM 274 CG HIS A 20 -1.952 9.431 -0.483 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.168 8.193 0.079 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.942 9.263 -1.368 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.318 7.320 -0.436 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.569 7.944 -1.315 1.00 0.00 N ATOM 0 H HIS A 20 -0.002 10.995 0.528 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.503 12.489 1.061 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.692 10.363 0.303 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.907 11.262 -0.981 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.874 7.982 0.784 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.510 10.026 -1.999 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.252 6.273 -0.178 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.172 7.516 -1.870 1.00 0.00 H new ATOM 287 N GLY A 21 -1.015 10.054 2.607 1.00 0.00 N ATOM 288 CA GLY A 21 -0.916 9.249 3.825 1.00 0.00 C ATOM 289 C GLY A 21 -2.000 8.183 3.984 1.00 0.00 C ATOM 290 O GLY A 21 -1.716 7.081 4.452 1.00 0.00 O ATOM 0 H GLY A 21 -0.210 9.954 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.058 8.760 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.953 9.915 4.687 1.00 0.00 H new ATOM 294 N ASP A 22 -3.221 8.488 3.576 1.00 0.00 N ATOM 295 CA ASP A 22 -4.310 7.516 3.573 1.00 0.00 C ATOM 296 C ASP A 22 -4.546 6.996 2.165 1.00 0.00 C ATOM 297 O ASP A 22 -4.511 7.781 1.222 1.00 0.00 O ATOM 298 CB ASP A 22 -5.595 8.138 4.124 1.00 0.00 C ATOM 299 CG ASP A 22 -6.774 7.186 4.071 1.00 0.00 C ATOM 300 OD1 ASP A 22 -6.840 6.259 4.907 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.643 7.364 3.195 1.00 0.00 O ATOM 0 H ASP A 22 -3.488 9.413 3.238 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.026 6.683 4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.430 8.449 5.156 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.833 9.036 3.554 1.00 0.00 H new ATOM 306 N TRP A 23 -4.784 5.694 2.026 1.00 0.00 N ATOM 307 CA TRP A 23 -5.097 5.086 0.728 1.00 0.00 C ATOM 308 C TRP A 23 -5.372 3.597 0.883 1.00 0.00 C ATOM 309 O TRP A 23 -6.429 3.104 0.487 1.00 0.00 O ATOM 310 CB TRP A 23 -3.954 5.290 -0.271 1.00 0.00 C ATOM 311 CG TRP A 23 -4.357 6.038 -1.511 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.081 7.194 -1.579 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.036 5.690 -2.861 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.231 7.583 -2.886 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.600 6.674 -3.693 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.330 4.641 -3.445 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.476 6.639 -5.079 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.207 4.602 -4.822 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.778 5.597 -5.626 1.00 0.00 C ATOM 0 H TRP A 23 -4.766 5.032 2.802 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.990 5.580 0.345 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.146 5.831 0.222 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.557 4.316 -0.558 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.478 7.725 -0.727 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.731 8.413 -3.205 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.886 3.870 -2.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.915 7.406 -5.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.662 3.792 -5.285 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.665 5.541 -6.699 1.00 0.00 H new ATOM 330 N CYS A 24 -4.418 2.883 1.467 1.00 0.00 N ATOM 331 CA CYS A 24 -4.540 1.443 1.624 1.00 0.00 C ATOM 332 C CYS A 24 -5.594 1.114 2.668 1.00 0.00 C ATOM 333 O CYS A 24 -5.718 1.807 3.680 1.00 0.00 O ATOM 334 CB CYS A 24 -3.203 0.826 2.036 1.00 0.00 C ATOM 335 SG CYS A 24 -1.777 1.300 1.003 1.00 0.00 S ATOM 0 H CYS A 24 -3.554 3.278 1.838 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.840 1.024 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.994 1.108 3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.301 -0.259 2.016 1.00 0.00 H new ATOM 340 N CYS A 25 -6.358 0.069 2.413 1.00 0.00 N ATOM 341 CA CYS A 25 -7.406 -0.343 3.335 1.00 0.00 C ATOM 342 C CYS A 25 -6.846 -1.261 4.416 1.00 0.00 C ATOM 343 O CYS A 25 -5.761 -1.824 4.267 1.00 0.00 O ATOM 344 CB CYS A 25 -8.530 -1.056 2.583 1.00 0.00 C ATOM 345 SG CYS A 25 -10.197 -0.653 3.198 1.00 0.00 S ATOM 0 H CYS A 25 -6.275 -0.511 1.578 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.807 0.552 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.470 -0.795 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.377 -2.133 2.655 1.00 0.00 H new ATOM 350 N GLY A 26 -7.589 -1.394 5.504 1.00 0.00 N ATOM 351 CA GLY A 26 -7.186 -2.270 6.589 1.00 0.00 C ATOM 352 C GLY A 26 -5.927 -1.799 7.295 1.00 0.00 C ATOM 353 O GLY A 26 -5.717 -0.598 7.471 1.00 0.00 O ATOM 0 H GLY A 26 -8.472 -0.907 5.657 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.998 -2.339 7.313 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.022 -3.274 6.197 1.00 0.00 H new ATOM 357 N SER A 27 -5.084 -2.745 7.682 1.00 0.00 N ATOM 358 CA SER A 27 -3.849 -2.447 8.399 1.00 0.00 C ATOM 359 C SER A 27 -2.675 -2.336 7.430 1.00 0.00 C ATOM 360 O SER A 27 -1.513 -2.453 7.820 1.00 0.00 O ATOM 361 CB SER A 27 -3.574 -3.538 9.434 1.00 0.00 C ATOM 362 OG SER A 27 -4.697 -3.722 10.280 1.00 0.00 O ATOM 0 H SER A 27 -5.234 -3.739 7.509 1.00 0.00 H new ATOM 0 HA SER A 27 -3.965 -1.490 8.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.336 -4.474 8.928 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.703 -3.268 10.031 1.00 0.00 H new ATOM 0 HG SER A 27 -4.502 -4.425 10.934 1.00 0.00 H new ATOM 368 N LEU A 28 -2.992 -2.113 6.164 1.00 0.00 N ATOM 369 CA LEU A 28 -1.984 -2.026 5.121 1.00 0.00 C ATOM 370 C LEU A 28 -1.212 -0.717 5.209 1.00 0.00 C ATOM 371 O LEU A 28 -1.663 0.250 5.826 1.00 0.00 O ATOM 372 CB LEU A 28 -2.642 -2.116 3.745 1.00 0.00 C ATOM 373 CG LEU A 28 -2.913 -3.519 3.181 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.410 -4.490 4.239 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.936 -3.419 2.064 1.00 0.00 C ATOM 0 H LEU A 28 -3.949 -1.988 5.833 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.292 -2.857 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.591 -1.582 3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.010 -1.584 3.034 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.967 -3.909 2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.585 -5.465 3.784 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.662 -4.585 5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.340 -4.117 4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.132 -4.412 1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.862 -2.997 2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.550 -2.776 1.273 1.00 0.00 H new ATOM 387 N LYS A 29 -0.051 -0.701 4.585 1.00 0.00 N ATOM 388 CA LYS A 29 0.756 0.502 4.471 1.00 0.00 C ATOM 389 C LYS A 29 1.468 0.510 3.122 1.00 0.00 C ATOM 390 O LYS A 29 1.782 -0.554 2.579 1.00 0.00 O ATOM 391 CB LYS A 29 1.754 0.587 5.637 1.00 0.00 C ATOM 392 CG LYS A 29 2.534 -0.692 5.888 1.00 0.00 C ATOM 393 CD LYS A 29 3.434 -0.557 7.105 1.00 0.00 C ATOM 394 CE LYS A 29 4.142 -1.865 7.423 1.00 0.00 C ATOM 395 NZ LYS A 29 5.051 -1.736 8.592 1.00 0.00 N ATOM 0 H LYS A 29 0.362 -1.522 4.142 1.00 0.00 H new ATOM 0 HA LYS A 29 0.114 1.381 4.525 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.458 1.395 5.439 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.212 0.852 6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.841 -1.521 6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.136 -0.932 5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.173 0.224 6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.841 -0.245 7.965 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.401 -2.639 7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.714 -2.189 6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.513 -2.649 8.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.774 -1.016 8.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.502 -1.452 9.429 1.00 0.00 H new ATOM 409 N CYS A 30 1.686 1.698 2.567 1.00 0.00 N ATOM 410 CA CYS A 30 2.291 1.827 1.246 1.00 0.00 C ATOM 411 C CYS A 30 3.795 1.599 1.317 1.00 0.00 C ATOM 412 O CYS A 30 4.571 2.530 1.522 1.00 0.00 O ATOM 413 CB CYS A 30 2.007 3.212 0.654 1.00 0.00 C ATOM 414 SG CYS A 30 0.240 3.660 0.606 1.00 0.00 S ATOM 0 H CYS A 30 1.453 2.586 3.012 1.00 0.00 H new ATOM 0 HA CYS A 30 1.849 1.068 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.544 3.960 1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.407 3.250 -0.359 1.00 0.00 H new ATOM 419 N VAL A 31 4.194 0.359 1.127 1.00 0.00 N ATOM 420 CA VAL A 31 5.596 -0.010 1.164 1.00 0.00 C ATOM 421 C VAL A 31 6.080 -0.291 -0.245 1.00 0.00 C ATOM 422 O VAL A 31 5.535 -1.160 -0.924 1.00 0.00 O ATOM 423 CB VAL A 31 5.830 -1.258 2.034 1.00 0.00 C ATOM 424 CG1 VAL A 31 7.310 -1.597 2.101 1.00 0.00 C ATOM 425 CG2 VAL A 31 5.260 -1.056 3.427 1.00 0.00 C ATOM 0 H VAL A 31 3.560 -0.419 0.943 1.00 0.00 H new ATOM 0 HA VAL A 31 6.151 0.821 1.600 1.00 0.00 H new ATOM 0 HB VAL A 31 5.310 -2.098 1.573 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.453 -2.482 2.721 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.684 -1.793 1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.856 -0.759 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.436 -1.950 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.746 -0.202 3.899 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.188 -0.871 3.358 1.00 0.00 H new ATOM 435 N SER A 32 7.086 0.457 -0.685 1.00 0.00 N ATOM 436 CA SER A 32 7.594 0.342 -2.043 1.00 0.00 C ATOM 437 C SER A 32 6.471 0.638 -3.030 1.00 0.00 C ATOM 438 O SER A 32 6.378 0.032 -4.095 1.00 0.00 O ATOM 439 CB SER A 32 8.169 -1.058 -2.265 1.00 0.00 C ATOM 440 OG SER A 32 8.786 -1.181 -3.535 1.00 0.00 O ATOM 0 H SER A 32 7.567 1.153 -0.115 1.00 0.00 H new ATOM 0 HA SER A 32 8.394 1.065 -2.202 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.897 -1.279 -1.485 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.372 -1.796 -2.176 1.00 0.00 H new ATOM 0 HG SER A 32 8.175 -0.855 -4.228 1.00 0.00 H new ATOM 446 N ASN A 33 5.618 1.580 -2.641 1.00 0.00 N ATOM 447 CA ASN A 33 4.449 1.957 -3.423 1.00 0.00 C ATOM 448 C ASN A 33 3.506 0.774 -3.621 1.00 0.00 C ATOM 449 O ASN A 33 2.827 0.672 -4.638 1.00 0.00 O ATOM 450 CB ASN A 33 4.862 2.546 -4.773 1.00 0.00 C ATOM 451 CG ASN A 33 5.446 3.940 -4.642 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.662 4.110 -4.570 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.585 4.944 -4.587 1.00 0.00 N ATOM 0 H ASN A 33 5.719 2.104 -1.772 1.00 0.00 H new ATOM 0 HA ASN A 33 3.913 2.723 -2.863 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.595 1.891 -5.243 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.995 2.579 -5.432 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.923 5.901 -4.481 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.584 4.761 -4.650 1.00 0.00 H new ATOM 460 N SER A 34 3.476 -0.125 -2.652 1.00 0.00 N ATOM 461 CA SER A 34 2.549 -1.244 -2.676 1.00 0.00 C ATOM 462 C SER A 34 1.948 -1.453 -1.291 1.00 0.00 C ATOM 463 O SER A 34 2.658 -1.421 -0.288 1.00 0.00 O ATOM 464 CB SER A 34 3.262 -2.514 -3.143 1.00 0.00 C ATOM 465 OG SER A 34 3.904 -2.306 -4.391 1.00 0.00 O ATOM 0 H SER A 34 4.086 -0.101 -1.835 1.00 0.00 H new ATOM 0 HA SER A 34 1.746 -1.020 -3.378 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.997 -2.818 -2.398 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.542 -3.328 -3.231 1.00 0.00 H new ATOM 0 HG SER A 34 4.354 -3.131 -4.669 1.00 0.00 H new ATOM 471 N CYS A 35 0.641 -1.645 -1.236 1.00 0.00 N ATOM 472 CA CYS A 35 -0.038 -1.848 0.034 1.00 0.00 C ATOM 473 C CYS A 35 0.156 -3.280 0.514 1.00 0.00 C ATOM 474 O CYS A 35 -0.200 -4.229 -0.184 1.00 0.00 O ATOM 475 CB CYS A 35 -1.529 -1.544 -0.104 1.00 0.00 C ATOM 476 SG CYS A 35 -1.904 0.148 -0.668 1.00 0.00 S ATOM 0 H CYS A 35 0.030 -1.665 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 35 0.394 -1.167 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.968 -2.253 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.011 -1.708 0.860 1.00 0.00 H new ATOM 481 N ARG A 36 0.726 -3.435 1.697 1.00 0.00 N ATOM 482 CA ARG A 36 0.968 -4.750 2.258 1.00 0.00 C ATOM 483 C ARG A 36 0.853 -4.714 3.775 1.00 0.00 C ATOM 484 O ARG A 36 1.356 -3.751 4.388 1.00 0.00 O ATOM 485 CB ARG A 36 2.336 -5.296 1.826 1.00 0.00 C ATOM 486 CG ARG A 36 3.510 -4.382 2.139 1.00 0.00 C ATOM 487 CD ARG A 36 4.840 -5.052 1.802 1.00 0.00 C ATOM 488 NE ARG A 36 4.957 -5.377 0.378 1.00 0.00 N ATOM 489 CZ ARG A 36 6.114 -5.582 -0.249 1.00 0.00 C ATOM 490 NH1 ARG A 36 7.263 -5.500 0.414 1.00 0.00 N ATOM 491 NH2 ARG A 36 6.120 -5.875 -1.544 1.00 0.00 N ATOM 492 OXT ARG A 36 0.256 -5.648 4.342 1.00 0.00 O ATOM 0 H ARG A 36 1.030 -2.662 2.288 1.00 0.00 H new ATOM 0 HA ARG A 36 0.205 -5.426 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.500 -6.256 2.315 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.315 -5.484 0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.413 -3.456 1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.493 -4.113 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.659 -4.393 2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.943 -5.964 2.390 1.00 0.00 H new ATOM 0 HE ARG A 36 4.098 -5.451 -0.167 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.263 -5.279 1.410 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.145 -5.658 -0.073 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.240 -5.942 -2.056 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.004 -6.033 -2.027 1.00 0.00 H new TER 506 ARG A 36