USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 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= 0.0134 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0893 K(o=-0.076,f=-1.5!) USER MOD Single : A 1 ASP N :NH3+ 148:sc= 0.285 (180deg=0.0243) USER MOD Single : A 3 THR OG1 : rot -73:sc= 1.23 USER MOD Single : A 16 THR OG1 : rot 180:sc=1.98e-06 USER MOD Single : A 20 HIS : +bothHN:sc= 0.16 K(o=0.16,f=-6.1!) USER MOD Single : A 27 SER OG : rot -32:sc= 0.523 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -53:sc= 0.356 USER MOD Single : A 33 ASN : amide:sc= 0.262 X(o=0.26,f=0) USER MOD Single : A 34 SER OG : rot 11:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.927 16.308 -2.424 1.00 0.00 N ATOM 2 CA ASP A 1 -13.012 15.023 -1.692 1.00 0.00 C ATOM 3 C ASP A 1 -14.269 14.980 -0.834 1.00 0.00 C ATOM 4 O ASP A 1 -14.247 15.344 0.342 1.00 0.00 O ATOM 5 CB ASP A 1 -11.776 14.825 -0.809 1.00 0.00 C ATOM 6 CG ASP A 1 -10.496 14.755 -1.613 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.055 15.806 -2.124 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.920 13.652 -1.731 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.929 16.573 -2.546 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.374 16.206 -3.357 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.418 17.049 -1.884 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.056 14.217 -2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.708 15.645 -0.095 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.889 13.908 -0.231 1.00 0.00 H new ATOM 15 N GLU A 2 -15.367 14.546 -1.440 1.00 0.00 N ATOM 16 CA GLU A 2 -16.648 14.438 -0.750 1.00 0.00 C ATOM 17 C GLU A 2 -16.567 13.411 0.376 1.00 0.00 C ATOM 18 O GLU A 2 -16.708 13.745 1.552 1.00 0.00 O ATOM 19 CB GLU A 2 -17.736 14.040 -1.749 1.00 0.00 C ATOM 20 CG GLU A 2 -19.122 13.911 -1.143 1.00 0.00 C ATOM 21 CD GLU A 2 -20.151 13.478 -2.164 1.00 0.00 C ATOM 22 OE1 GLU A 2 -20.572 14.323 -2.979 1.00 0.00 O ATOM 23 OE2 GLU A 2 -20.541 12.287 -2.164 1.00 0.00 O ATOM 0 H GLU A 2 -15.396 14.260 -2.419 1.00 0.00 H new ATOM 0 HA GLU A 2 -16.896 15.405 -0.313 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.769 14.781 -2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -17.462 13.090 -2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.095 13.188 -0.327 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -19.419 14.867 -0.712 1.00 0.00 H new ATOM 30 N THR A 3 -16.334 12.165 0.003 1.00 0.00 N ATOM 31 CA THR A 3 -16.163 11.092 0.965 1.00 0.00 C ATOM 32 C THR A 3 -15.469 9.906 0.287 1.00 0.00 C ATOM 33 O THR A 3 -16.113 8.978 -0.204 1.00 0.00 O ATOM 34 CB THR A 3 -17.516 10.672 1.611 1.00 0.00 C ATOM 35 OG1 THR A 3 -17.324 9.567 2.505 1.00 0.00 O ATOM 36 CG2 THR A 3 -18.571 10.319 0.565 1.00 0.00 C ATOM 0 H THR A 3 -16.258 11.870 -0.970 1.00 0.00 H new ATOM 0 HA THR A 3 -15.533 11.451 1.779 1.00 0.00 H new ATOM 0 HB THR A 3 -17.883 11.532 2.171 1.00 0.00 H new ATOM 0 HG1 THR A 3 -17.158 8.752 1.987 1.00 0.00 H new ATOM 0 HG21 THR A 3 -19.497 10.033 1.064 1.00 0.00 H new ATOM 0 HG22 THR A 3 -18.755 11.184 -0.072 1.00 0.00 H new ATOM 0 HG23 THR A 3 -18.215 9.488 -0.044 1.00 0.00 H new ATOM 44 N PRO A 4 -14.125 9.947 0.207 1.00 0.00 N ATOM 45 CA PRO A 4 -13.338 8.903 -0.453 1.00 0.00 C ATOM 46 C PRO A 4 -13.324 7.595 0.332 1.00 0.00 C ATOM 47 O PRO A 4 -12.324 7.240 0.958 1.00 0.00 O ATOM 48 CB PRO A 4 -11.919 9.491 -0.526 1.00 0.00 C ATOM 49 CG PRO A 4 -12.059 10.930 -0.154 1.00 0.00 C ATOM 50 CD PRO A 4 -13.264 11.014 0.736 1.00 0.00 C ATOM 0 HA PRO A 4 -13.757 8.651 -1.427 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.245 8.974 0.157 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.502 9.384 -1.527 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.168 11.288 0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.185 11.551 -1.041 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.008 10.848 1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -13.745 11.990 0.677 1.00 0.00 H new ATOM 58 N ASP A 5 -14.434 6.876 0.289 1.00 0.00 N ATOM 59 CA ASP A 5 -14.536 5.580 0.954 1.00 0.00 C ATOM 60 C ASP A 5 -13.948 4.492 0.067 1.00 0.00 C ATOM 61 O ASP A 5 -14.595 3.479 -0.208 1.00 0.00 O ATOM 62 CB ASP A 5 -15.991 5.235 1.296 1.00 0.00 C ATOM 63 CG ASP A 5 -16.635 6.241 2.224 1.00 0.00 C ATOM 64 OD1 ASP A 5 -16.311 6.237 3.431 1.00 0.00 O ATOM 65 OD2 ASP A 5 -17.479 7.035 1.756 1.00 0.00 O ATOM 0 H ASP A 5 -15.281 7.166 -0.200 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.973 5.640 1.886 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -16.571 5.176 0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -16.026 4.248 1.758 1.00 0.00 H new ATOM 70 N GLU A 6 -12.726 4.713 -0.388 1.00 0.00 N ATOM 71 CA GLU A 6 -12.035 3.762 -1.234 1.00 0.00 C ATOM 72 C GLU A 6 -10.609 3.579 -0.738 1.00 0.00 C ATOM 73 O GLU A 6 -9.993 4.519 -0.230 1.00 0.00 O ATOM 74 CB GLU A 6 -12.047 4.232 -2.692 1.00 0.00 C ATOM 75 CG GLU A 6 -11.441 5.611 -2.906 1.00 0.00 C ATOM 76 CD GLU A 6 -11.534 6.064 -4.349 1.00 0.00 C ATOM 77 OE1 GLU A 6 -10.618 5.748 -5.138 1.00 0.00 O ATOM 78 OE2 GLU A 6 -12.527 6.733 -4.702 1.00 0.00 O ATOM 0 H GLU A 6 -12.189 5.555 -0.181 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.550 2.803 -1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -11.502 3.509 -3.300 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.076 4.240 -3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -11.951 6.332 -2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -10.395 5.597 -2.599 1.00 0.00 H new ATOM 85 N CYS A 7 -10.096 2.370 -0.865 1.00 0.00 N ATOM 86 CA CYS A 7 -8.758 2.066 -0.396 1.00 0.00 C ATOM 87 C CYS A 7 -8.112 1.011 -1.285 1.00 0.00 C ATOM 88 O CYS A 7 -8.802 0.235 -1.948 1.00 0.00 O ATOM 89 CB CYS A 7 -8.815 1.587 1.057 1.00 0.00 C ATOM 90 SG CYS A 7 -9.888 0.140 1.333 1.00 0.00 S ATOM 0 H CYS A 7 -10.586 1.582 -1.289 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.150 2.969 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.805 1.343 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.164 2.408 1.684 1.00 0.00 H new ATOM 95 N VAL A 8 -6.788 1.007 -1.313 1.00 0.00 N ATOM 96 CA VAL A 8 -6.042 0.048 -2.106 1.00 0.00 C ATOM 97 C VAL A 8 -5.848 -1.243 -1.318 1.00 0.00 C ATOM 98 O VAL A 8 -5.573 -1.223 -0.114 1.00 0.00 O ATOM 99 CB VAL A 8 -4.672 0.621 -2.555 1.00 0.00 C ATOM 100 CG1 VAL A 8 -3.763 0.881 -1.366 1.00 0.00 C ATOM 101 CG2 VAL A 8 -3.990 -0.305 -3.553 1.00 0.00 C ATOM 0 H VAL A 8 -6.207 1.663 -0.791 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.619 -0.166 -3.006 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.865 1.574 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.812 1.282 -1.716 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.236 1.600 -0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.588 -0.052 -0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.032 0.122 -3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.826 -1.279 -3.092 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.623 -0.422 -4.432 1.00 0.00 H new ATOM 111 N THR A 9 -6.034 -2.359 -1.996 1.00 0.00 N ATOM 112 CA THR A 9 -5.892 -3.662 -1.381 1.00 0.00 C ATOM 113 C THR A 9 -4.462 -4.181 -1.501 1.00 0.00 C ATOM 114 O THR A 9 -3.660 -3.659 -2.283 1.00 0.00 O ATOM 115 CB THR A 9 -6.867 -4.665 -2.015 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.773 -4.611 -3.444 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.291 -4.363 -1.589 1.00 0.00 C ATOM 0 H THR A 9 -6.287 -2.387 -2.984 1.00 0.00 H new ATOM 0 HA THR A 9 -6.128 -3.554 -0.322 1.00 0.00 H new ATOM 0 HB THR A 9 -6.599 -5.665 -1.674 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.398 -5.256 -3.838 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.968 -5.083 -2.047 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.368 -4.432 -0.504 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.561 -3.357 -1.909 1.00 0.00 H new ATOM 125 N ARG A 10 -4.155 -5.210 -0.723 1.00 0.00 N ATOM 126 CA ARG A 10 -2.821 -5.781 -0.684 1.00 0.00 C ATOM 127 C ARG A 10 -2.425 -6.338 -2.048 1.00 0.00 C ATOM 128 O ARG A 10 -3.171 -7.102 -2.658 1.00 0.00 O ATOM 129 CB ARG A 10 -2.763 -6.881 0.381 1.00 0.00 C ATOM 130 CG ARG A 10 -1.450 -7.649 0.402 1.00 0.00 C ATOM 131 CD ARG A 10 -1.389 -8.623 1.575 1.00 0.00 C ATOM 132 NE ARG A 10 -1.338 -7.928 2.860 1.00 0.00 N ATOM 133 CZ ARG A 10 -1.979 -8.325 3.959 1.00 0.00 C ATOM 134 NH1 ARG A 10 -2.766 -9.395 3.940 1.00 0.00 N ATOM 135 NH2 ARG A 10 -1.838 -7.634 5.078 1.00 0.00 N ATOM 0 H ARG A 10 -4.823 -5.669 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.112 -4.994 -0.426 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.927 -6.433 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.580 -7.582 0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.333 -8.197 -0.533 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.618 -6.948 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.261 -9.276 1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.511 -9.260 1.472 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.773 -7.081 2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.886 -9.925 3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.250 -9.687 4.789 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.243 -6.806 5.094 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.324 -7.929 5.925 1.00 0.00 H new ATOM 149 N GLY A 11 -1.251 -5.943 -2.522 1.00 0.00 N ATOM 150 CA GLY A 11 -0.758 -6.438 -3.791 1.00 0.00 C ATOM 151 C GLY A 11 -0.901 -5.437 -4.921 1.00 0.00 C ATOM 152 O GLY A 11 -0.235 -5.560 -5.950 1.00 0.00 O ATOM 0 H GLY A 11 -0.630 -5.287 -2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.293 -6.708 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.296 -7.349 -4.052 1.00 0.00 H new ATOM 156 N ASN A 12 -1.765 -4.447 -4.745 1.00 0.00 N ATOM 157 CA ASN A 12 -1.974 -3.437 -5.772 1.00 0.00 C ATOM 158 C ASN A 12 -1.023 -2.260 -5.595 1.00 0.00 C ATOM 159 O ASN A 12 -0.464 -2.045 -4.514 1.00 0.00 O ATOM 160 CB ASN A 12 -3.424 -2.960 -5.770 1.00 0.00 C ATOM 161 CG ASN A 12 -4.347 -3.930 -6.484 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.935 -4.629 -7.412 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.600 -3.982 -6.068 1.00 0.00 N ATOM 0 H ASN A 12 -2.330 -4.322 -3.905 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.760 -3.896 -6.737 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.761 -2.831 -4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.484 -1.983 -6.250 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.261 -4.615 -6.518 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.906 -3.389 -5.297 1.00 0.00 H new ATOM 170 N PHE A 13 -0.846 -1.515 -6.678 1.00 0.00 N ATOM 171 CA PHE A 13 0.090 -0.399 -6.723 1.00 0.00 C ATOM 172 C PHE A 13 -0.467 0.815 -5.982 1.00 0.00 C ATOM 173 O PHE A 13 -1.627 1.188 -6.159 1.00 0.00 O ATOM 174 CB PHE A 13 0.384 -0.040 -8.183 1.00 0.00 C ATOM 175 CG PHE A 13 1.484 0.968 -8.367 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.807 0.563 -8.421 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.194 2.316 -8.494 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.822 1.483 -8.596 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.204 3.243 -8.670 1.00 0.00 C ATOM 180 CZ PHE A 13 3.520 2.826 -8.721 1.00 0.00 C ATOM 0 H PHE A 13 -1.349 -1.668 -7.552 1.00 0.00 H new ATOM 0 HA PHE A 13 1.014 -0.697 -6.228 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.648 -0.950 -8.722 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.527 0.347 -8.639 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.048 -0.485 -8.325 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.167 2.647 -8.455 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.850 1.154 -8.635 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.965 4.292 -8.767 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.311 3.548 -8.858 1.00 0.00 H new ATOM 190 N CYS A 14 0.375 1.434 -5.168 1.00 0.00 N ATOM 191 CA CYS A 14 -0.018 2.606 -4.400 1.00 0.00 C ATOM 192 C CYS A 14 0.915 3.772 -4.709 1.00 0.00 C ATOM 193 O CYS A 14 2.125 3.590 -4.865 1.00 0.00 O ATOM 194 CB CYS A 14 -0.002 2.297 -2.899 1.00 0.00 C ATOM 195 SG CYS A 14 -0.521 3.699 -1.852 1.00 0.00 S ATOM 0 H CYS A 14 1.341 1.142 -5.022 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.034 2.882 -4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.658 1.449 -2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.004 1.994 -2.611 1.00 0.00 H new ATOM 200 N ALA A 15 0.341 4.963 -4.822 1.00 0.00 N ATOM 201 CA ALA A 15 1.110 6.165 -5.103 1.00 0.00 C ATOM 202 C ALA A 15 1.897 6.602 -3.867 1.00 0.00 C ATOM 203 O ALA A 15 1.587 6.165 -2.757 1.00 0.00 O ATOM 204 CB ALA A 15 0.181 7.274 -5.580 1.00 0.00 C ATOM 0 H ALA A 15 -0.662 5.121 -4.722 1.00 0.00 H new ATOM 0 HA ALA A 15 1.828 5.950 -5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.763 8.172 -5.789 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.331 6.954 -6.488 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.555 7.491 -4.805 1.00 0.00 H new ATOM 210 N THR A 16 2.892 7.473 -4.066 1.00 0.00 N ATOM 211 CA THR A 16 3.801 7.911 -3.002 1.00 0.00 C ATOM 212 C THR A 16 3.084 8.160 -1.670 1.00 0.00 C ATOM 213 O THR A 16 2.229 9.040 -1.559 1.00 0.00 O ATOM 214 CB THR A 16 4.538 9.188 -3.419 1.00 0.00 C ATOM 215 OG1 THR A 16 3.655 10.039 -4.163 1.00 0.00 O ATOM 216 CG2 THR A 16 5.765 8.862 -4.253 1.00 0.00 C ATOM 0 H THR A 16 3.090 7.895 -4.973 1.00 0.00 H new ATOM 0 HA THR A 16 4.510 7.097 -2.851 1.00 0.00 H new ATOM 0 HB THR A 16 4.866 9.704 -2.516 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.131 10.855 -4.426 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.269 9.786 -4.535 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.446 8.241 -3.671 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.462 8.325 -5.152 1.00 0.00 H new ATOM 224 N PRO A 17 3.452 7.377 -0.639 1.00 0.00 N ATOM 225 CA PRO A 17 2.758 7.363 0.655 1.00 0.00 C ATOM 226 C PRO A 17 2.794 8.706 1.370 1.00 0.00 C ATOM 227 O PRO A 17 1.793 9.135 1.934 1.00 0.00 O ATOM 228 CB PRO A 17 3.523 6.317 1.480 1.00 0.00 C ATOM 229 CG PRO A 17 4.286 5.514 0.487 1.00 0.00 C ATOM 230 CD PRO A 17 4.590 6.447 -0.655 1.00 0.00 C ATOM 0 HA PRO A 17 1.700 7.138 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.191 6.794 2.197 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.839 5.689 2.051 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.204 5.121 0.925 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.703 4.658 0.147 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.537 6.967 -0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.661 5.914 -1.603 1.00 0.00 H new ATOM 238 N GLU A 18 3.939 9.375 1.320 1.00 0.00 N ATOM 239 CA GLU A 18 4.145 10.614 2.076 1.00 0.00 C ATOM 240 C GLU A 18 3.255 11.753 1.578 1.00 0.00 C ATOM 241 O GLU A 18 3.156 12.794 2.223 1.00 0.00 O ATOM 242 CB GLU A 18 5.616 11.055 2.022 1.00 0.00 C ATOM 243 CG GLU A 18 6.575 10.169 2.812 1.00 0.00 C ATOM 244 CD GLU A 18 6.606 8.732 2.335 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.698 8.508 1.108 1.00 0.00 O ATOM 246 OE2 GLU A 18 6.558 7.818 3.186 1.00 0.00 O ATOM 0 H GLU A 18 4.743 9.084 0.764 1.00 0.00 H new ATOM 0 HA GLU A 18 3.869 10.394 3.107 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.937 11.077 0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.690 12.075 2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.580 10.587 2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.290 10.188 3.864 1.00 0.00 H new ATOM 253 N VAL A 19 2.608 11.558 0.438 1.00 0.00 N ATOM 254 CA VAL A 19 1.754 12.596 -0.128 1.00 0.00 C ATOM 255 C VAL A 19 0.334 12.543 0.451 1.00 0.00 C ATOM 256 O VAL A 19 -0.336 13.567 0.564 1.00 0.00 O ATOM 257 CB VAL A 19 1.685 12.485 -1.672 1.00 0.00 C ATOM 258 CG1 VAL A 19 0.758 13.540 -2.262 1.00 0.00 C ATOM 259 CG2 VAL A 19 3.076 12.609 -2.279 1.00 0.00 C ATOM 0 H VAL A 19 2.656 10.699 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 19 2.203 13.552 0.142 1.00 0.00 H new ATOM 0 HB VAL A 19 1.279 11.503 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.731 13.435 -3.347 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.246 13.408 -1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.125 14.533 -2.002 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.008 12.529 -3.364 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.504 13.575 -2.013 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.713 11.812 -1.895 1.00 0.00 H new ATOM 269 N HIS A 20 -0.120 11.357 0.839 1.00 0.00 N ATOM 270 CA HIS A 20 -1.497 11.207 1.314 1.00 0.00 C ATOM 271 C HIS A 20 -1.579 10.518 2.675 1.00 0.00 C ATOM 272 O HIS A 20 -2.486 10.789 3.459 1.00 0.00 O ATOM 273 CB HIS A 20 -2.341 10.444 0.278 1.00 0.00 C ATOM 274 CG HIS A 20 -1.641 9.270 -0.348 1.00 0.00 C ATOM 275 ND1 HIS A 20 -1.725 7.985 0.139 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.828 9.204 -1.429 1.00 0.00 C ATOM 277 CE1 HIS A 20 -0.992 7.181 -0.611 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.438 7.894 -1.568 1.00 0.00 N ATOM 0 H HIS A 20 0.430 10.498 0.836 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.899 12.212 1.441 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.254 10.093 0.758 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.640 11.136 -0.510 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.269 7.698 0.953 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.540 10.028 -2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.869 6.118 -0.463 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.180 7.533 -2.295 1.00 0.00 H new ATOM 287 N GLY A 21 -0.616 9.648 2.944 1.00 0.00 N ATOM 288 CA GLY A 21 -0.574 8.853 4.172 1.00 0.00 C ATOM 289 C GLY A 21 -1.721 7.856 4.319 1.00 0.00 C ATOM 290 O GLY A 21 -1.518 6.749 4.814 1.00 0.00 O ATOM 0 H GLY A 21 0.166 9.470 2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.370 8.309 4.206 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.584 9.528 5.028 1.00 0.00 H new ATOM 294 N ASP A 22 -2.908 8.227 3.869 1.00 0.00 N ATOM 295 CA ASP A 22 -4.042 7.311 3.810 1.00 0.00 C ATOM 296 C ASP A 22 -4.218 6.800 2.393 1.00 0.00 C ATOM 297 O ASP A 22 -4.077 7.578 1.452 1.00 0.00 O ATOM 298 CB ASP A 22 -5.338 7.992 4.271 1.00 0.00 C ATOM 299 CG ASP A 22 -5.396 8.205 5.769 1.00 0.00 C ATOM 300 OD1 ASP A 22 -4.940 9.267 6.244 1.00 0.00 O ATOM 301 OD2 ASP A 22 -5.912 7.319 6.482 1.00 0.00 O ATOM 0 H ASP A 22 -3.116 9.168 3.535 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.835 6.479 4.483 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.434 8.955 3.769 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.190 7.386 3.963 1.00 0.00 H new ATOM 306 N TRP A 23 -4.524 5.514 2.246 1.00 0.00 N ATOM 307 CA TRP A 23 -4.808 4.917 0.936 1.00 0.00 C ATOM 308 C TRP A 23 -5.077 3.423 1.055 1.00 0.00 C ATOM 309 O TRP A 23 -5.961 2.895 0.390 1.00 0.00 O ATOM 310 CB TRP A 23 -3.662 5.146 -0.053 1.00 0.00 C ATOM 311 CG TRP A 23 -4.095 5.854 -1.306 1.00 0.00 C ATOM 312 CD1 TRP A 23 -4.595 7.123 -1.402 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.060 5.340 -2.644 1.00 0.00 C ATOM 314 NE1 TRP A 23 -4.870 7.426 -2.708 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.554 6.348 -3.492 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.662 4.126 -3.206 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.656 6.178 -4.870 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.765 3.958 -4.574 1.00 0.00 C ATOM 319 CH2 TRP A 23 -4.261 4.979 -5.392 1.00 0.00 C ATOM 0 H TRP A 23 -4.583 4.856 3.024 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.702 5.413 0.557 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.881 5.729 0.435 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.223 4.185 -0.320 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.751 7.790 -0.567 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.249 8.312 -3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.280 3.331 -2.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.034 6.966 -5.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.458 3.023 -5.019 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.333 4.816 -6.457 1.00 0.00 H new ATOM 330 N CYS A 24 -4.310 2.741 1.891 1.00 0.00 N ATOM 331 CA CYS A 24 -4.453 1.297 2.051 1.00 0.00 C ATOM 332 C CYS A 24 -5.640 0.933 2.928 1.00 0.00 C ATOM 333 O CYS A 24 -6.016 1.676 3.835 1.00 0.00 O ATOM 334 CB CYS A 24 -3.188 0.690 2.643 1.00 0.00 C ATOM 335 SG CYS A 24 -1.883 0.338 1.426 1.00 0.00 S ATOM 0 H CYS A 24 -3.582 3.161 2.470 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.625 0.889 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.791 1.370 3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.449 -0.236 3.156 1.00 0.00 H new ATOM 340 N CYS A 25 -6.231 -0.217 2.634 1.00 0.00 N ATOM 341 CA CYS A 25 -7.338 -0.742 3.420 1.00 0.00 C ATOM 342 C CYS A 25 -6.858 -1.267 4.770 1.00 0.00 C ATOM 343 O CYS A 25 -5.896 -2.033 4.844 1.00 0.00 O ATOM 344 CB CYS A 25 -8.032 -1.876 2.667 1.00 0.00 C ATOM 345 SG CYS A 25 -8.653 -1.436 1.009 1.00 0.00 S ATOM 0 H CYS A 25 -5.959 -0.809 1.849 1.00 0.00 H new ATOM 0 HA CYS A 25 -8.038 0.076 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.333 -2.707 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.868 -2.233 3.268 1.00 0.00 H new ATOM 350 N GLY A 26 -7.536 -0.848 5.827 1.00 0.00 N ATOM 351 CA GLY A 26 -7.283 -1.377 7.153 1.00 0.00 C ATOM 352 C GLY A 26 -5.860 -1.176 7.638 1.00 0.00 C ATOM 353 O GLY A 26 -5.353 -0.054 7.657 1.00 0.00 O ATOM 0 H GLY A 26 -8.269 -0.139 5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.966 -0.903 7.858 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.510 -2.443 7.157 1.00 0.00 H new ATOM 357 N SER A 27 -5.217 -2.273 8.020 1.00 0.00 N ATOM 358 CA SER A 27 -3.891 -2.228 8.627 1.00 0.00 C ATOM 359 C SER A 27 -2.794 -2.336 7.565 1.00 0.00 C ATOM 360 O SER A 27 -1.608 -2.430 7.887 1.00 0.00 O ATOM 361 CB SER A 27 -3.762 -3.351 9.669 1.00 0.00 C ATOM 362 OG SER A 27 -2.545 -3.268 10.392 1.00 0.00 O ATOM 0 H SER A 27 -5.597 -3.214 7.919 1.00 0.00 H new ATOM 0 HA SER A 27 -3.766 -1.267 9.126 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.600 -3.299 10.364 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.821 -4.318 9.169 1.00 0.00 H new ATOM 0 HG SER A 27 -1.845 -2.902 9.812 1.00 0.00 H new ATOM 368 N LEU A 28 -3.193 -2.314 6.301 1.00 0.00 N ATOM 369 CA LEU A 28 -2.244 -2.310 5.194 1.00 0.00 C ATOM 370 C LEU A 28 -1.514 -0.975 5.136 1.00 0.00 C ATOM 371 O LEU A 28 -2.039 0.043 5.586 1.00 0.00 O ATOM 372 CB LEU A 28 -2.972 -2.534 3.869 1.00 0.00 C ATOM 373 CG LEU A 28 -3.164 -3.983 3.408 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.672 -4.880 4.520 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.131 -4.014 2.240 1.00 0.00 C ATOM 0 H LEU A 28 -4.172 -2.299 6.015 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.527 -3.115 5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.956 -2.070 3.942 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.426 -2.002 3.090 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.190 -4.366 3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.791 -5.896 4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.957 -4.880 5.343 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.634 -4.510 4.876 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.270 -5.043 1.910 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.090 -3.600 2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.729 -3.421 1.419 1.00 0.00 H new ATOM 387 N LYS A 29 -0.318 -0.975 4.573 1.00 0.00 N ATOM 388 CA LYS A 29 0.446 0.257 4.404 1.00 0.00 C ATOM 389 C LYS A 29 1.105 0.293 3.031 1.00 0.00 C ATOM 390 O LYS A 29 1.584 -0.729 2.533 1.00 0.00 O ATOM 391 CB LYS A 29 1.515 0.400 5.493 1.00 0.00 C ATOM 392 CG LYS A 29 0.956 0.583 6.897 1.00 0.00 C ATOM 393 CD LYS A 29 2.059 0.904 7.892 1.00 0.00 C ATOM 394 CE LYS A 29 1.551 0.900 9.326 1.00 0.00 C ATOM 395 NZ LYS A 29 0.581 1.995 9.585 1.00 0.00 N ATOM 0 H LYS A 29 0.148 -1.812 4.224 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.250 1.091 4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.151 -0.485 5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.150 1.253 5.253 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.219 1.386 6.896 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.437 -0.325 7.206 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.863 0.175 7.790 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.483 1.881 7.660 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.078 -0.059 9.539 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.395 0.997 10.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.264 1.951 10.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.038 2.912 9.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.239 1.889 8.954 1.00 0.00 H new ATOM 409 N CYS A 30 1.108 1.468 2.413 1.00 0.00 N ATOM 410 CA CYS A 30 1.778 1.658 1.138 1.00 0.00 C ATOM 411 C CYS A 30 3.282 1.718 1.345 1.00 0.00 C ATOM 412 O CYS A 30 3.797 2.645 1.970 1.00 0.00 O ATOM 413 CB CYS A 30 1.301 2.941 0.452 1.00 0.00 C ATOM 414 SG CYS A 30 -0.473 2.962 0.039 1.00 0.00 S ATOM 0 H CYS A 30 0.652 2.304 2.778 1.00 0.00 H new ATOM 0 HA CYS A 30 1.532 0.812 0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.520 3.788 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.876 3.084 -0.463 1.00 0.00 H new ATOM 419 N VAL A 31 3.974 0.715 0.838 1.00 0.00 N ATOM 420 CA VAL A 31 5.416 0.647 0.940 1.00 0.00 C ATOM 421 C VAL A 31 6.001 0.142 -0.373 1.00 0.00 C ATOM 422 O VAL A 31 5.501 -0.824 -0.951 1.00 0.00 O ATOM 423 CB VAL A 31 5.861 -0.257 2.114 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.290 -1.660 1.976 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.379 -0.297 2.221 1.00 0.00 C ATOM 0 H VAL A 31 3.552 -0.072 0.346 1.00 0.00 H new ATOM 0 HA VAL A 31 5.791 1.651 1.140 1.00 0.00 H new ATOM 0 HB VAL A 31 5.466 0.173 3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.620 -2.271 2.816 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.201 -1.611 1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.639 -2.105 1.044 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.668 -0.939 3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.799 -0.692 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.758 0.711 2.391 1.00 0.00 H new ATOM 435 N SER A 32 7.030 0.829 -0.857 1.00 0.00 N ATOM 436 CA SER A 32 7.655 0.500 -2.130 1.00 0.00 C ATOM 437 C SER A 32 6.618 0.560 -3.254 1.00 0.00 C ATOM 438 O SER A 32 6.647 -0.232 -4.200 1.00 0.00 O ATOM 439 CB SER A 32 8.306 -0.882 -2.046 1.00 0.00 C ATOM 440 OG SER A 32 9.090 -1.167 -3.192 1.00 0.00 O ATOM 0 H SER A 32 7.452 1.626 -0.380 1.00 0.00 H new ATOM 0 HA SER A 32 8.434 1.229 -2.353 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.932 -0.935 -1.155 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.532 -1.642 -1.937 1.00 0.00 H new ATOM 0 HG SER A 32 8.548 -1.041 -3.999 1.00 0.00 H new ATOM 446 N ASN A 33 5.692 1.505 -3.113 1.00 0.00 N ATOM 447 CA ASN A 33 4.614 1.723 -4.073 1.00 0.00 C ATOM 448 C ASN A 33 3.675 0.525 -4.156 1.00 0.00 C ATOM 449 O ASN A 33 2.929 0.373 -5.121 1.00 0.00 O ATOM 450 CB ASN A 33 5.172 2.061 -5.455 1.00 0.00 C ATOM 451 CG ASN A 33 5.742 3.464 -5.518 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.944 3.669 -5.354 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.876 4.446 -5.717 1.00 0.00 N ATOM 0 H ASN A 33 5.669 2.147 -2.321 1.00 0.00 H new ATOM 0 HA ASN A 33 4.034 2.573 -3.714 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.950 1.343 -5.716 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.382 1.959 -6.198 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.198 5.414 -5.738 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.887 4.235 -5.849 1.00 0.00 H new ATOM 460 N SER A 34 3.702 -0.317 -3.138 1.00 0.00 N ATOM 461 CA SER A 34 2.816 -1.465 -3.081 1.00 0.00 C ATOM 462 C SER A 34 2.118 -1.522 -1.732 1.00 0.00 C ATOM 463 O SER A 34 2.693 -1.146 -0.713 1.00 0.00 O ATOM 464 CB SER A 34 3.602 -2.753 -3.340 1.00 0.00 C ATOM 465 OG SER A 34 4.732 -2.852 -2.486 1.00 0.00 O ATOM 0 H SER A 34 4.329 -0.227 -2.339 1.00 0.00 H new ATOM 0 HA SER A 34 2.057 -1.365 -3.857 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.952 -3.614 -3.187 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.927 -2.780 -4.380 1.00 0.00 H new ATOM 0 HG SER A 34 4.677 -2.164 -1.790 1.00 0.00 H new ATOM 471 N CYS A 35 0.877 -1.971 -1.726 1.00 0.00 N ATOM 472 CA CYS A 35 0.122 -2.071 -0.490 1.00 0.00 C ATOM 473 C CYS A 35 0.240 -3.475 0.083 1.00 0.00 C ATOM 474 O CYS A 35 0.218 -4.460 -0.661 1.00 0.00 O ATOM 475 CB CYS A 35 -1.342 -1.717 -0.733 1.00 0.00 C ATOM 476 SG CYS A 35 -2.322 -1.538 0.784 1.00 0.00 S ATOM 0 H CYS A 35 0.371 -2.271 -2.559 1.00 0.00 H new ATOM 0 HA CYS A 35 0.533 -1.364 0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.391 -0.785 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.793 -2.490 -1.355 1.00 0.00 H new ATOM 481 N ARG A 36 0.378 -3.562 1.399 1.00 0.00 N ATOM 482 CA ARG A 36 0.555 -4.836 2.071 1.00 0.00 C ATOM 483 C ARG A 36 0.235 -4.694 3.552 1.00 0.00 C ATOM 484 O ARG A 36 0.502 -3.614 4.115 1.00 0.00 O ATOM 485 CB ARG A 36 1.984 -5.370 1.858 1.00 0.00 C ATOM 486 CG ARG A 36 3.087 -4.504 2.458 1.00 0.00 C ATOM 487 CD ARG A 36 3.352 -4.867 3.915 1.00 0.00 C ATOM 488 NE ARG A 36 4.237 -3.913 4.583 1.00 0.00 N ATOM 489 CZ ARG A 36 3.823 -3.041 5.504 1.00 0.00 C ATOM 490 NH1 ARG A 36 2.528 -2.905 5.769 1.00 0.00 N ATOM 491 NH2 ARG A 36 4.701 -2.271 6.129 1.00 0.00 N ATOM 492 OXT ARG A 36 -0.266 -5.664 4.148 1.00 0.00 O ATOM 0 H ARG A 36 0.370 -2.756 2.024 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.136 -5.560 1.640 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.051 -6.369 2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.163 -5.471 0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.002 -4.626 1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.804 -3.454 2.389 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.404 -4.914 4.451 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.795 -5.862 3.962 1.00 0.00 H new ATOM 0 HE ARG A 36 5.225 -3.914 4.331 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.843 -3.469 5.267 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.219 -2.236 6.475 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.694 -2.345 5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.384 -1.604 6.833 1.00 0.00 H new TER 506 ARG A 36