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= 0.00409 USER MOD Set 1.2: A 12 ASN : amide:sc= 0.0035 X(o=0.0076,f=0) USER MOD Single : A 1 ASP N :NH3+ 163:sc= 2.45 (180deg=2.29) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -2.72 K(o=-2.7,f=-3.8!) 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 -54:sc= 0.443 USER MOD Single : A 33 ASN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.002 6.675 -3.947 1.00 0.00 N ATOM 2 CA ASP A 1 -8.825 6.872 -4.824 1.00 0.00 C ATOM 3 C ASP A 1 -8.941 8.195 -5.573 1.00 0.00 C ATOM 4 O ASP A 1 -9.588 9.121 -5.089 1.00 0.00 O ATOM 5 CB ASP A 1 -8.696 5.709 -5.812 1.00 0.00 C ATOM 6 CG ASP A 1 -9.905 5.565 -6.707 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.871 4.897 -6.289 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.892 6.116 -7.830 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.064 5.675 -3.669 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.904 7.265 -3.096 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.866 6.946 -4.459 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.929 6.900 -4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.809 5.858 -6.428 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.547 4.782 -5.258 1.00 0.00 H new ATOM 15 N GLU A 2 -8.329 8.272 -6.753 1.00 0.00 N ATOM 16 CA GLU A 2 -8.266 9.512 -7.521 1.00 0.00 C ATOM 17 C GLU A 2 -9.654 10.087 -7.829 1.00 0.00 C ATOM 18 O GLU A 2 -9.808 11.300 -7.961 1.00 0.00 O ATOM 19 CB GLU A 2 -7.491 9.290 -8.824 1.00 0.00 C ATOM 20 CG GLU A 2 -8.062 8.184 -9.694 1.00 0.00 C ATOM 21 CD GLU A 2 -7.388 8.097 -11.046 1.00 0.00 C ATOM 22 OE1 GLU A 2 -6.361 7.392 -11.163 1.00 0.00 O ATOM 23 OE2 GLU A 2 -7.890 8.725 -12.002 1.00 0.00 O ATOM 0 H GLU A 2 -7.866 7.481 -7.201 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.745 10.242 -6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.481 10.219 -9.393 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -6.455 9.053 -8.584 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.956 7.230 -9.178 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.130 8.353 -9.835 1.00 0.00 H new ATOM 30 N THR A 3 -10.665 9.236 -7.954 1.00 0.00 N ATOM 31 CA THR A 3 -12.009 9.732 -8.232 1.00 0.00 C ATOM 32 C THR A 3 -13.075 9.010 -7.391 1.00 0.00 C ATOM 33 O THR A 3 -13.692 9.639 -6.528 1.00 0.00 O ATOM 34 CB THR A 3 -12.337 9.672 -9.744 1.00 0.00 C ATOM 35 OG1 THR A 3 -11.320 10.362 -10.482 1.00 0.00 O ATOM 36 CG2 THR A 3 -13.695 10.300 -10.041 1.00 0.00 C ATOM 0 H THR A 3 -10.586 8.223 -7.870 1.00 0.00 H new ATOM 0 HA THR A 3 -12.029 10.781 -7.936 1.00 0.00 H new ATOM 0 HB THR A 3 -12.372 8.625 -10.044 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.527 10.323 -11.439 1.00 0.00 H new ATOM 0 HG21 THR A 3 -13.896 10.242 -11.111 1.00 0.00 H new ATOM 0 HG22 THR A 3 -14.471 9.763 -9.496 1.00 0.00 H new ATOM 0 HG23 THR A 3 -13.689 11.344 -9.729 1.00 0.00 H new ATOM 44 N PRO A 4 -13.331 7.697 -7.605 1.00 0.00 N ATOM 45 CA PRO A 4 -14.273 6.953 -6.765 1.00 0.00 C ATOM 46 C PRO A 4 -13.748 6.767 -5.341 1.00 0.00 C ATOM 47 O PRO A 4 -12.563 6.983 -5.061 1.00 0.00 O ATOM 48 CB PRO A 4 -14.408 5.600 -7.469 1.00 0.00 C ATOM 49 CG PRO A 4 -13.160 5.456 -8.263 1.00 0.00 C ATOM 50 CD PRO A 4 -12.769 6.847 -8.674 1.00 0.00 C ATOM 0 HA PRO A 4 -15.222 7.479 -6.657 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -14.514 4.789 -6.749 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -15.289 5.574 -8.110 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.373 4.988 -7.672 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -13.323 4.823 -9.135 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.687 6.955 -8.744 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -13.179 7.107 -9.650 1.00 0.00 H new ATOM 58 N ASP A 5 -14.633 6.362 -4.444 1.00 0.00 N ATOM 59 CA ASP A 5 -14.273 6.189 -3.041 1.00 0.00 C ATOM 60 C ASP A 5 -13.829 4.760 -2.775 1.00 0.00 C ATOM 61 O ASP A 5 -14.363 4.081 -1.894 1.00 0.00 O ATOM 62 CB ASP A 5 -15.444 6.550 -2.116 1.00 0.00 C ATOM 63 CG ASP A 5 -15.833 8.010 -2.205 1.00 0.00 C ATOM 64 OD1 ASP A 5 -16.681 8.353 -3.053 1.00 0.00 O ATOM 65 OD2 ASP A 5 -15.296 8.825 -1.426 1.00 0.00 O ATOM 0 H ASP A 5 -15.606 6.146 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.445 6.866 -2.828 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -16.306 5.933 -2.371 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -15.175 6.313 -1.087 1.00 0.00 H new ATOM 70 N GLU A 6 -12.867 4.296 -3.554 1.00 0.00 N ATOM 71 CA GLU A 6 -12.302 2.978 -3.352 1.00 0.00 C ATOM 72 C GLU A 6 -10.891 3.095 -2.800 1.00 0.00 C ATOM 73 O GLU A 6 -10.141 4.003 -3.165 1.00 0.00 O ATOM 74 CB GLU A 6 -12.290 2.190 -4.660 1.00 0.00 C ATOM 75 CG GLU A 6 -13.669 1.978 -5.259 1.00 0.00 C ATOM 76 CD GLU A 6 -13.635 1.088 -6.481 1.00 0.00 C ATOM 77 OE1 GLU A 6 -13.337 1.591 -7.582 1.00 0.00 O ATOM 78 OE2 GLU A 6 -13.900 -0.125 -6.345 1.00 0.00 O ATOM 0 H GLU A 6 -12.462 4.815 -4.333 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.922 2.443 -2.633 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -11.666 2.714 -5.384 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.827 1.219 -4.484 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.324 1.536 -4.509 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.098 2.943 -5.528 1.00 0.00 H new ATOM 85 N CYS A 7 -10.545 2.190 -1.907 1.00 0.00 N ATOM 86 CA CYS A 7 -9.217 2.160 -1.327 1.00 0.00 C ATOM 87 C CYS A 7 -8.414 1.029 -1.949 1.00 0.00 C ATOM 88 O CYS A 7 -8.978 0.042 -2.422 1.00 0.00 O ATOM 89 CB CYS A 7 -9.308 1.979 0.187 1.00 0.00 C ATOM 90 SG CYS A 7 -10.209 0.485 0.702 1.00 0.00 S ATOM 0 H CYS A 7 -11.170 1.460 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.714 3.105 -1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.300 1.943 0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.797 2.852 0.618 1.00 0.00 H new ATOM 95 N VAL A 8 -7.102 1.174 -1.948 1.00 0.00 N ATOM 96 CA VAL A 8 -6.230 0.204 -2.590 1.00 0.00 C ATOM 97 C VAL A 8 -5.918 -0.962 -1.650 1.00 0.00 C ATOM 98 O VAL A 8 -5.560 -0.768 -0.485 1.00 0.00 O ATOM 99 CB VAL A 8 -4.931 0.875 -3.114 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.278 1.742 -2.053 1.00 0.00 C ATOM 101 CG2 VAL A 8 -3.948 -0.165 -3.624 1.00 0.00 C ATOM 0 H VAL A 8 -6.615 1.955 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.759 -0.201 -3.453 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.216 1.521 -3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.373 2.193 -2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.970 2.527 -1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.022 1.129 -1.189 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.047 0.332 -3.985 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.687 -0.847 -2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.404 -0.727 -4.439 1.00 0.00 H new ATOM 111 N THR A 9 -6.097 -2.174 -2.166 1.00 0.00 N ATOM 112 CA THR A 9 -5.930 -3.388 -1.381 1.00 0.00 C ATOM 113 C THR A 9 -4.496 -3.908 -1.438 1.00 0.00 C ATOM 114 O THR A 9 -3.667 -3.399 -2.199 1.00 0.00 O ATOM 115 CB THR A 9 -6.887 -4.493 -1.863 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.697 -4.735 -3.263 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.332 -4.101 -1.603 1.00 0.00 C ATOM 0 H THR A 9 -6.361 -2.340 -3.137 1.00 0.00 H new ATOM 0 HA THR A 9 -6.165 -3.128 -0.349 1.00 0.00 H new ATOM 0 HB THR A 9 -6.665 -5.404 -1.307 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.309 -5.441 -3.559 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.993 -4.895 -1.951 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.481 -3.947 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.561 -3.179 -2.137 1.00 0.00 H new ATOM 125 N ARG A 10 -4.213 -4.921 -0.622 1.00 0.00 N ATOM 126 CA ARG A 10 -2.886 -5.510 -0.546 1.00 0.00 C ATOM 127 C ARG A 10 -2.444 -6.048 -1.904 1.00 0.00 C ATOM 128 O ARG A 10 -3.204 -6.728 -2.591 1.00 0.00 O ATOM 129 CB ARG A 10 -2.875 -6.638 0.491 1.00 0.00 C ATOM 130 CG ARG A 10 -1.539 -7.360 0.595 1.00 0.00 C ATOM 131 CD ARG A 10 -1.514 -8.381 1.727 1.00 0.00 C ATOM 132 NE ARG A 10 -0.155 -8.854 1.998 1.00 0.00 N ATOM 133 CZ ARG A 10 0.246 -9.359 3.167 1.00 0.00 C ATOM 134 NH1 ARG A 10 -0.619 -9.522 4.161 1.00 0.00 N ATOM 135 NH2 ARG A 10 1.512 -9.715 3.333 1.00 0.00 N ATOM 0 H ARG A 10 -4.896 -5.352 0.001 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.185 -4.732 -0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.132 -6.225 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.650 -7.361 0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.327 -7.863 -0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.746 -6.629 0.752 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.931 -7.934 2.630 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.149 -9.228 1.468 1.00 0.00 H new ATOM 0 HE ARG A 10 0.530 -8.794 1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.597 -9.261 4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.306 -9.908 5.051 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.178 -9.603 2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.820 -10.101 4.225 1.00 0.00 H new ATOM 149 N GLY A 11 -1.219 -5.722 -2.290 1.00 0.00 N ATOM 150 CA GLY A 11 -0.676 -6.236 -3.533 1.00 0.00 C ATOM 151 C GLY A 11 -0.891 -5.303 -4.707 1.00 0.00 C ATOM 152 O GLY A 11 -0.353 -5.529 -5.790 1.00 0.00 O ATOM 0 H GLY A 11 -0.591 -5.112 -1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.392 -6.414 -3.409 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.137 -7.199 -3.753 1.00 0.00 H new ATOM 156 N ASN A 12 -1.677 -4.258 -4.503 1.00 0.00 N ATOM 157 CA ASN A 12 -1.929 -3.281 -5.550 1.00 0.00 C ATOM 158 C ASN A 12 -1.021 -2.072 -5.386 1.00 0.00 C ATOM 159 O ASN A 12 -0.459 -1.844 -4.311 1.00 0.00 O ATOM 160 CB ASN A 12 -3.390 -2.839 -5.542 1.00 0.00 C ATOM 161 CG ASN A 12 -4.300 -3.770 -6.316 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.461 -3.625 -7.526 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.925 -4.711 -5.630 1.00 0.00 N ATOM 0 H ASN A 12 -2.152 -4.065 -3.621 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.714 -3.755 -6.508 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.738 -2.776 -4.511 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.462 -1.837 -5.965 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.566 -5.347 -6.104 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.766 -4.801 -4.626 1.00 0.00 H new ATOM 170 N PHE A 13 -0.878 -1.312 -6.466 1.00 0.00 N ATOM 171 CA PHE A 13 -0.030 -0.129 -6.474 1.00 0.00 C ATOM 172 C PHE A 13 -0.555 0.931 -5.513 1.00 0.00 C ATOM 173 O PHE A 13 -1.707 1.358 -5.602 1.00 0.00 O ATOM 174 CB PHE A 13 0.070 0.448 -7.890 1.00 0.00 C ATOM 175 CG PHE A 13 0.942 1.671 -7.982 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.319 1.550 -8.052 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.383 2.939 -7.998 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.123 2.670 -8.134 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.181 4.063 -8.080 1.00 0.00 C ATOM 180 CZ PHE A 13 2.554 3.928 -8.148 1.00 0.00 C ATOM 0 H PHE A 13 -1.344 -1.498 -7.354 1.00 0.00 H new ATOM 0 HA PHE A 13 0.964 -0.428 -6.142 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.462 -0.318 -8.559 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.931 0.698 -8.243 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.770 0.569 -8.042 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.690 3.049 -7.946 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.196 2.562 -8.187 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.733 5.045 -8.091 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.181 4.805 -8.212 1.00 0.00 H new ATOM 190 N CYS A 14 0.306 1.353 -4.608 1.00 0.00 N ATOM 191 CA CYS A 14 -0.026 2.374 -3.635 1.00 0.00 C ATOM 192 C CYS A 14 0.592 3.705 -4.043 1.00 0.00 C ATOM 193 O CYS A 14 1.810 3.811 -4.213 1.00 0.00 O ATOM 194 CB CYS A 14 0.467 1.950 -2.251 1.00 0.00 C ATOM 195 SG CYS A 14 0.520 3.293 -1.022 1.00 0.00 S ATOM 0 H CYS A 14 1.258 0.996 -4.527 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.108 2.496 -3.596 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.180 1.157 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.466 1.526 -2.350 1.00 0.00 H new ATOM 200 N ALA A 15 -0.253 4.706 -4.238 1.00 0.00 N ATOM 201 CA ALA A 15 0.211 6.045 -4.558 1.00 0.00 C ATOM 202 C ALA A 15 0.628 6.754 -3.276 1.00 0.00 C ATOM 203 O ALA A 15 -0.034 6.598 -2.244 1.00 0.00 O ATOM 204 CB ALA A 15 -0.880 6.824 -5.283 1.00 0.00 C ATOM 0 H ALA A 15 -1.267 4.614 -4.180 1.00 0.00 H new ATOM 0 HA ALA A 15 1.073 5.983 -5.222 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.518 7.825 -5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.142 6.308 -6.207 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.761 6.896 -4.645 1.00 0.00 H new ATOM 210 N THR A 16 1.710 7.539 -3.361 1.00 0.00 N ATOM 211 CA THR A 16 2.332 8.164 -2.194 1.00 0.00 C ATOM 212 C THR A 16 1.304 8.706 -1.205 1.00 0.00 C ATOM 213 O THR A 16 0.514 9.596 -1.518 1.00 0.00 O ATOM 214 CB THR A 16 3.288 9.297 -2.605 1.00 0.00 C ATOM 215 OG1 THR A 16 2.680 10.131 -3.600 1.00 0.00 O ATOM 216 CG2 THR A 16 4.602 8.740 -3.133 1.00 0.00 C ATOM 0 H THR A 16 2.176 7.757 -4.242 1.00 0.00 H new ATOM 0 HA THR A 16 2.899 7.375 -1.699 1.00 0.00 H new ATOM 0 HB THR A 16 3.497 9.894 -1.717 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.300 10.848 -3.849 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.258 9.563 -3.416 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.082 8.143 -2.357 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.408 8.114 -4.004 1.00 0.00 H new ATOM 224 N PRO A 17 1.312 8.148 0.012 1.00 0.00 N ATOM 225 CA PRO A 17 0.317 8.446 1.046 1.00 0.00 C ATOM 226 C PRO A 17 0.208 9.932 1.361 1.00 0.00 C ATOM 227 O PRO A 17 -0.879 10.429 1.647 1.00 0.00 O ATOM 228 CB PRO A 17 0.839 7.693 2.276 1.00 0.00 C ATOM 229 CG PRO A 17 1.688 6.605 1.725 1.00 0.00 C ATOM 230 CD PRO A 17 2.311 7.169 0.476 1.00 0.00 C ATOM 0 HA PRO A 17 -0.682 8.149 0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.414 8.351 2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.019 7.291 2.871 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.452 6.303 2.442 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.093 5.719 1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.271 7.641 0.683 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.491 6.394 -0.269 1.00 0.00 H new ATOM 238 N GLU A 18 1.326 10.635 1.269 1.00 0.00 N ATOM 239 CA GLU A 18 1.404 12.012 1.731 1.00 0.00 C ATOM 240 C GLU A 18 0.599 12.973 0.847 1.00 0.00 C ATOM 241 O GLU A 18 0.172 14.031 1.307 1.00 0.00 O ATOM 242 CB GLU A 18 2.868 12.450 1.799 1.00 0.00 C ATOM 243 CG GLU A 18 3.114 13.615 2.741 1.00 0.00 C ATOM 244 CD GLU A 18 2.603 13.338 4.139 1.00 0.00 C ATOM 245 OE1 GLU A 18 3.044 12.349 4.756 1.00 0.00 O ATOM 246 OE2 GLU A 18 1.738 14.097 4.622 1.00 0.00 O ATOM 0 H GLU A 18 2.195 10.273 0.877 1.00 0.00 H new ATOM 0 HA GLU A 18 0.960 12.052 2.726 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.477 11.603 2.116 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.202 12.726 0.799 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.182 13.828 2.782 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.626 14.507 2.348 1.00 0.00 H new ATOM 253 N VAL A 19 0.370 12.606 -0.412 1.00 0.00 N ATOM 254 CA VAL A 19 -0.310 13.517 -1.333 1.00 0.00 C ATOM 255 C VAL A 19 -1.832 13.469 -1.186 1.00 0.00 C ATOM 256 O VAL A 19 -2.517 14.429 -1.527 1.00 0.00 O ATOM 257 CB VAL A 19 0.063 13.256 -2.814 1.00 0.00 C ATOM 258 CG1 VAL A 19 1.561 13.425 -3.035 1.00 0.00 C ATOM 259 CG2 VAL A 19 -0.394 11.875 -3.264 1.00 0.00 C ATOM 0 H VAL A 19 0.637 11.707 -0.812 1.00 0.00 H new ATOM 0 HA VAL A 19 0.040 14.511 -1.055 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.458 13.996 -3.421 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.798 13.237 -4.082 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.855 14.442 -2.774 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.103 12.718 -2.407 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.118 11.722 -4.307 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.084 11.114 -2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.476 11.798 -3.160 1.00 0.00 H new ATOM 269 N HIS A 20 -2.370 12.366 -0.678 1.00 0.00 N ATOM 270 CA HIS A 20 -3.826 12.234 -0.587 1.00 0.00 C ATOM 271 C HIS A 20 -4.310 11.898 0.821 1.00 0.00 C ATOM 272 O HIS A 20 -5.417 12.265 1.201 1.00 0.00 O ATOM 273 CB HIS A 20 -4.379 11.216 -1.611 1.00 0.00 C ATOM 274 CG HIS A 20 -3.658 9.897 -1.718 1.00 0.00 C ATOM 275 ND1 HIS A 20 -3.993 8.949 -2.659 1.00 0.00 N ATOM 276 CD2 HIS A 20 -2.620 9.371 -1.022 1.00 0.00 C ATOM 277 CE1 HIS A 20 -3.198 7.906 -2.541 1.00 0.00 C ATOM 278 NE2 HIS A 20 -2.351 8.132 -1.556 1.00 0.00 N ATOM 0 H HIS A 20 -1.840 11.567 -0.330 1.00 0.00 H new ATOM 0 HA HIS A 20 -4.224 13.218 -0.834 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -5.420 11.014 -1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.373 11.687 -2.594 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.100 9.839 -0.199 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.234 7.014 -3.149 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.619 7.495 -1.242 1.00 0.00 H new ATOM 287 N GLY A 21 -3.477 11.228 1.600 1.00 0.00 N ATOM 288 CA GLY A 21 -3.860 10.813 2.943 1.00 0.00 C ATOM 289 C GLY A 21 -4.822 9.633 2.957 1.00 0.00 C ATOM 290 O GLY A 21 -4.781 8.809 3.867 1.00 0.00 O ATOM 0 H GLY A 21 -2.532 10.959 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.963 10.549 3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.321 11.655 3.458 1.00 0.00 H new ATOM 294 N ASP A 22 -5.679 9.543 1.948 1.00 0.00 N ATOM 295 CA ASP A 22 -6.539 8.380 1.762 1.00 0.00 C ATOM 296 C ASP A 22 -5.931 7.448 0.719 1.00 0.00 C ATOM 297 O ASP A 22 -5.670 7.857 -0.410 1.00 0.00 O ATOM 298 CB ASP A 22 -7.954 8.808 1.344 1.00 0.00 C ATOM 299 CG ASP A 22 -8.004 9.501 -0.008 1.00 0.00 C ATOM 300 OD1 ASP A 22 -7.528 10.650 -0.113 1.00 0.00 O ATOM 301 OD2 ASP A 22 -8.524 8.898 -0.974 1.00 0.00 O ATOM 0 H ASP A 22 -5.798 10.268 1.240 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.616 7.848 2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.598 7.929 1.317 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.361 9.478 2.102 1.00 0.00 H new ATOM 306 N TRP A 23 -5.673 6.203 1.092 1.00 0.00 N ATOM 307 CA TRP A 23 -5.066 5.259 0.168 1.00 0.00 C ATOM 308 C TRP A 23 -5.470 3.818 0.480 1.00 0.00 C ATOM 309 O TRP A 23 -6.515 3.353 0.027 1.00 0.00 O ATOM 310 CB TRP A 23 -3.529 5.429 0.128 1.00 0.00 C ATOM 311 CG TRP A 23 -2.901 5.791 1.451 1.00 0.00 C ATOM 312 CD1 TRP A 23 -2.982 6.995 2.088 1.00 0.00 C ATOM 313 CD2 TRP A 23 -2.072 4.964 2.278 1.00 0.00 C ATOM 314 NE1 TRP A 23 -2.294 6.957 3.270 1.00 0.00 N ATOM 315 CE2 TRP A 23 -1.721 5.723 3.410 1.00 0.00 C ATOM 316 CE3 TRP A 23 -1.604 3.653 2.179 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -0.925 5.213 4.433 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -0.812 3.149 3.193 1.00 0.00 C ATOM 319 CH2 TRP A 23 -0.480 3.926 4.307 1.00 0.00 C ATOM 0 H TRP A 23 -5.872 5.826 2.019 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.448 5.483 -0.828 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.083 4.500 -0.228 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.281 6.201 -0.600 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.514 7.856 1.712 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.220 7.724 3.938 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.857 3.043 1.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.669 5.812 5.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.443 2.136 3.124 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.140 3.502 5.083 1.00 0.00 H new ATOM 330 N CYS A 24 -4.643 3.114 1.229 1.00 0.00 N ATOM 331 CA CYS A 24 -4.873 1.704 1.512 1.00 0.00 C ATOM 332 C CYS A 24 -5.848 1.503 2.661 1.00 0.00 C ATOM 333 O CYS A 24 -5.938 2.329 3.569 1.00 0.00 O ATOM 334 CB CYS A 24 -3.549 1.005 1.797 1.00 0.00 C ATOM 335 SG CYS A 24 -2.405 1.050 0.381 1.00 0.00 S ATOM 0 H CYS A 24 -3.799 3.496 1.657 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.328 1.258 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.073 1.476 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.743 -0.033 2.068 1.00 0.00 H new ATOM 340 N CYS A 25 -6.578 0.401 2.605 1.00 0.00 N ATOM 341 CA CYS A 25 -7.495 0.038 3.679 1.00 0.00 C ATOM 342 C CYS A 25 -6.836 -0.899 4.675 1.00 0.00 C ATOM 343 O CYS A 25 -5.826 -1.540 4.378 1.00 0.00 O ATOM 344 CB CYS A 25 -8.758 -0.621 3.125 1.00 0.00 C ATOM 345 SG CYS A 25 -10.093 0.550 2.722 1.00 0.00 S ATOM 0 H CYS A 25 -6.555 -0.259 1.828 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.768 0.961 4.190 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.498 -1.182 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -9.129 -1.341 3.854 1.00 0.00 H new ATOM 350 N GLY A 26 -7.417 -0.963 5.861 1.00 0.00 N ATOM 351 CA GLY A 26 -6.966 -1.892 6.871 1.00 0.00 C ATOM 352 C GLY A 26 -5.643 -1.505 7.500 1.00 0.00 C ATOM 353 O GLY A 26 -5.339 -0.323 7.675 1.00 0.00 O ATOM 0 H GLY A 26 -8.204 -0.379 6.144 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.723 -1.964 7.652 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.872 -2.883 6.426 1.00 0.00 H new ATOM 357 N SER A 27 -4.855 -2.513 7.832 1.00 0.00 N ATOM 358 CA SER A 27 -3.580 -2.310 8.498 1.00 0.00 C ATOM 359 C SER A 27 -2.435 -2.321 7.487 1.00 0.00 C ATOM 360 O SER A 27 -1.274 -2.525 7.844 1.00 0.00 O ATOM 361 CB SER A 27 -3.372 -3.409 9.543 1.00 0.00 C ATOM 362 OG SER A 27 -4.534 -3.572 10.348 1.00 0.00 O ATOM 0 H SER A 27 -5.079 -3.491 7.649 1.00 0.00 H new ATOM 0 HA SER A 27 -3.589 -1.337 8.990 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.135 -4.349 9.045 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.520 -3.159 10.175 1.00 0.00 H new ATOM 0 HG SER A 27 -4.379 -4.280 11.007 1.00 0.00 H new ATOM 368 N LEU A 28 -2.778 -2.105 6.223 1.00 0.00 N ATOM 369 CA LEU A 28 -1.805 -2.127 5.140 1.00 0.00 C ATOM 370 C LEU A 28 -0.798 -0.997 5.265 1.00 0.00 C ATOM 371 O LEU A 28 -1.122 0.102 5.722 1.00 0.00 O ATOM 372 CB LEU A 28 -2.515 -2.024 3.788 1.00 0.00 C ATOM 373 CG LEU A 28 -2.856 -3.350 3.096 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.404 -4.380 4.072 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.862 -3.106 1.986 1.00 0.00 C ATOM 0 H LEU A 28 -3.733 -1.911 5.922 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.268 -3.073 5.206 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.440 -1.464 3.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.887 -1.439 3.116 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.932 -3.751 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.631 -5.303 3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.661 -4.581 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.313 -3.995 4.535 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.101 -4.051 1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.770 -2.675 2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.438 -2.417 1.256 1.00 0.00 H new ATOM 387 N LYS A 29 0.426 -1.281 4.858 1.00 0.00 N ATOM 388 CA LYS A 29 1.484 -0.289 4.853 1.00 0.00 C ATOM 389 C LYS A 29 2.009 -0.104 3.437 1.00 0.00 C ATOM 390 O LYS A 29 2.196 -1.079 2.706 1.00 0.00 O ATOM 391 CB LYS A 29 2.617 -0.713 5.790 1.00 0.00 C ATOM 392 CG LYS A 29 2.197 -0.812 7.248 1.00 0.00 C ATOM 393 CD LYS A 29 3.333 -1.297 8.132 1.00 0.00 C ATOM 394 CE LYS A 29 4.505 -0.330 8.126 1.00 0.00 C ATOM 395 NZ LYS A 29 5.592 -0.778 9.031 1.00 0.00 N ATOM 0 H LYS A 29 0.713 -2.201 4.523 1.00 0.00 H new ATOM 0 HA LYS A 29 1.082 0.660 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.003 -1.679 5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.435 0.002 5.704 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.858 0.164 7.595 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.351 -1.494 7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.971 -1.423 9.152 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.668 -2.276 7.789 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.892 -0.234 7.112 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.162 0.659 8.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.374 -0.093 9.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.229 -0.845 10.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.936 -1.710 8.725 1.00 0.00 H new ATOM 409 N CYS A 30 2.224 1.143 3.051 1.00 0.00 N ATOM 410 CA CYS A 30 2.698 1.459 1.714 1.00 0.00 C ATOM 411 C CYS A 30 4.203 1.245 1.632 1.00 0.00 C ATOM 412 O CYS A 30 4.987 2.106 2.036 1.00 0.00 O ATOM 413 CB CYS A 30 2.349 2.907 1.358 1.00 0.00 C ATOM 414 SG CYS A 30 2.458 3.293 -0.418 1.00 0.00 S ATOM 0 H CYS A 30 2.077 1.957 3.648 1.00 0.00 H new ATOM 0 HA CYS A 30 2.208 0.797 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.337 3.119 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.017 3.573 1.904 1.00 0.00 H new ATOM 419 N VAL A 31 4.600 0.086 1.129 1.00 0.00 N ATOM 420 CA VAL A 31 6.007 -0.264 1.031 1.00 0.00 C ATOM 421 C VAL A 31 6.404 -0.426 -0.428 1.00 0.00 C ATOM 422 O VAL A 31 5.877 -1.296 -1.121 1.00 0.00 O ATOM 423 CB VAL A 31 6.320 -1.579 1.774 1.00 0.00 C ATOM 424 CG1 VAL A 31 7.823 -1.810 1.847 1.00 0.00 C ATOM 425 CG2 VAL A 31 5.704 -1.585 3.165 1.00 0.00 C ATOM 0 H VAL A 31 3.963 -0.631 0.781 1.00 0.00 H new ATOM 0 HA VAL A 31 6.574 0.544 1.493 1.00 0.00 H new ATOM 0 HB VAL A 31 5.874 -2.398 1.209 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.023 -2.743 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.231 -1.869 0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 31 8.293 -0.984 2.380 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.942 -2.524 3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.106 -0.754 3.745 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.622 -1.481 3.084 1.00 0.00 H new ATOM 435 N SER A 32 7.324 0.414 -0.888 1.00 0.00 N ATOM 436 CA SER A 32 7.776 0.388 -2.276 1.00 0.00 C ATOM 437 C SER A 32 6.592 0.597 -3.221 1.00 0.00 C ATOM 438 O SER A 32 6.492 -0.033 -4.278 1.00 0.00 O ATOM 439 CB SER A 32 8.485 -0.939 -2.558 1.00 0.00 C ATOM 440 OG SER A 32 9.062 -0.966 -3.854 1.00 0.00 O ATOM 0 H SER A 32 7.775 1.127 -0.315 1.00 0.00 H new ATOM 0 HA SER A 32 8.483 1.200 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.262 -1.101 -1.811 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.773 -1.759 -2.460 1.00 0.00 H new ATOM 0 HG SER A 32 8.378 -0.749 -4.521 1.00 0.00 H new ATOM 446 N ASN A 33 5.692 1.487 -2.811 1.00 0.00 N ATOM 447 CA ASN A 33 4.483 1.796 -3.571 1.00 0.00 C ATOM 448 C ASN A 33 3.590 0.570 -3.721 1.00 0.00 C ATOM 449 O ASN A 33 2.832 0.452 -4.681 1.00 0.00 O ATOM 450 CB ASN A 33 4.826 2.375 -4.948 1.00 0.00 C ATOM 451 CG ASN A 33 5.315 3.809 -4.875 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.519 4.073 -4.874 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.385 4.745 -4.782 1.00 0.00 N ATOM 0 H ASN A 33 5.780 2.015 -1.942 1.00 0.00 H new ATOM 0 HA ASN A 33 3.933 2.550 -3.008 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.592 1.758 -5.417 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.944 2.328 -5.587 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.654 5.726 -4.706 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.398 4.486 -4.786 1.00 0.00 H new ATOM 460 N SER A 34 3.694 -0.345 -2.772 1.00 0.00 N ATOM 461 CA SER A 34 2.836 -1.517 -2.732 1.00 0.00 C ATOM 462 C SER A 34 2.386 -1.770 -1.301 1.00 0.00 C ATOM 463 O SER A 34 3.201 -1.771 -0.382 1.00 0.00 O ATOM 464 CB SER A 34 3.577 -2.737 -3.276 1.00 0.00 C ATOM 465 OG SER A 34 4.115 -2.476 -4.562 1.00 0.00 O ATOM 0 H SER A 34 4.372 -0.297 -2.011 1.00 0.00 H new ATOM 0 HA SER A 34 1.961 -1.339 -3.357 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.379 -3.014 -2.592 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.896 -3.586 -3.329 1.00 0.00 H new ATOM 0 HG SER A 34 4.586 -3.272 -4.887 1.00 0.00 H new ATOM 471 N CYS A 35 1.096 -1.969 -1.104 1.00 0.00 N ATOM 472 CA CYS A 35 0.573 -2.149 0.242 1.00 0.00 C ATOM 473 C CYS A 35 0.510 -3.605 0.648 1.00 0.00 C ATOM 474 O CYS A 35 0.191 -4.483 -0.156 1.00 0.00 O ATOM 475 CB CYS A 35 -0.794 -1.507 0.392 1.00 0.00 C ATOM 476 SG CYS A 35 -0.714 0.182 1.061 1.00 0.00 S ATOM 0 H CYS A 35 0.397 -2.010 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 35 1.273 -1.650 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.288 -1.484 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.409 -2.123 1.048 1.00 0.00 H new ATOM 481 N ARG A 36 0.822 -3.835 1.912 1.00 0.00 N ATOM 482 CA ARG A 36 0.824 -5.157 2.494 1.00 0.00 C ATOM 483 C ARG A 36 0.805 -5.047 4.009 1.00 0.00 C ATOM 484 O ARG A 36 1.162 -3.965 4.525 1.00 0.00 O ATOM 485 CB ARG A 36 2.046 -5.946 2.024 1.00 0.00 C ATOM 486 CG ARG A 36 3.355 -5.185 2.164 1.00 0.00 C ATOM 487 CD ARG A 36 4.527 -5.988 1.622 1.00 0.00 C ATOM 488 NE ARG A 36 4.319 -6.406 0.231 1.00 0.00 N ATOM 489 CZ ARG A 36 5.214 -7.086 -0.485 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.383 -7.409 0.045 1.00 0.00 N ATOM 491 NH2 ARG A 36 4.934 -7.442 -1.733 1.00 0.00 N ATOM 492 OXT ARG A 36 0.435 -6.030 4.678 1.00 0.00 O ATOM 0 H ARG A 36 1.083 -3.098 2.566 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.068 -5.692 2.168 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.111 -6.872 2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.908 -6.225 0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.285 -4.237 1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.529 -4.948 3.214 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.436 -5.390 1.687 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.680 -6.869 2.245 1.00 0.00 H new ATOM 0 HE ARG A 36 3.435 -6.161 -0.215 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.601 -7.137 1.004 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.066 -7.930 -0.505 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.034 -7.195 -2.144 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.619 -7.962 -2.281 1.00 0.00 H new TER 506 ARG A 36