USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=9 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= 0.0243 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0581 K(o=-0.034,f=-1.4!) USER MOD Single : A 1 ASP N :NH3+ 141:sc= 0.39 (180deg=0.0173) USER MOD Single : A 3 THR OG1 : rot 54:sc= 0.0818 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : +bothHN:sc= -1.2 K(o=-1.2,f=-5.1!) USER MOD Single : A 27 SER OG : rot -41:sc= 0.683 USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= -1.05 (180deg=-2.64!) USER MOD Single : A 32 SER OG : rot -53:sc= 0.141 USER MOD Single : A 33 ASN : amide:sc= 1.12 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 -15.610 -4.809 5.112 1.00 0.00 N ATOM 2 CA ASP A 1 -15.034 -4.907 6.472 1.00 0.00 C ATOM 3 C ASP A 1 -15.623 -3.831 7.375 1.00 0.00 C ATOM 4 O ASP A 1 -16.483 -4.112 8.209 1.00 0.00 O ATOM 5 CB ASP A 1 -13.510 -4.767 6.428 1.00 0.00 C ATOM 6 CG ASP A 1 -12.852 -5.811 5.553 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.003 -5.733 4.320 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.177 -6.712 6.091 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.868 -4.993 4.407 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.371 -5.510 5.006 1.00 0.00 H new ATOM 0 H3 ASP A 1 -15.997 -3.855 4.967 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.283 -5.889 6.875 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.251 -3.774 6.059 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.113 -4.845 7.440 1.00 0.00 H new ATOM 15 N GLU A 2 -15.175 -2.592 7.195 1.00 0.00 N ATOM 16 CA GLU A 2 -15.649 -1.486 8.021 1.00 0.00 C ATOM 17 C GLU A 2 -15.603 -0.163 7.260 1.00 0.00 C ATOM 18 O GLU A 2 -16.572 0.595 7.266 1.00 0.00 O ATOM 19 CB GLU A 2 -14.829 -1.391 9.316 1.00 0.00 C ATOM 20 CG GLU A 2 -13.327 -1.293 9.101 1.00 0.00 C ATOM 21 CD GLU A 2 -12.559 -1.219 10.403 1.00 0.00 C ATOM 22 OE1 GLU A 2 -12.278 -2.282 10.992 1.00 0.00 O ATOM 23 OE2 GLU A 2 -12.239 -0.097 10.850 1.00 0.00 O ATOM 0 H GLU A 2 -14.488 -2.329 6.488 1.00 0.00 H new ATOM 0 HA GLU A 2 -16.689 -1.685 8.280 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.161 -0.519 9.879 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -15.040 -2.266 9.930 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.988 -2.158 8.531 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.106 -0.410 8.502 1.00 0.00 H new ATOM 30 N THR A 3 -14.488 0.106 6.594 1.00 0.00 N ATOM 31 CA THR A 3 -14.319 1.356 5.873 1.00 0.00 C ATOM 32 C THR A 3 -13.859 1.113 4.435 1.00 0.00 C ATOM 33 O THR A 3 -12.670 1.202 4.130 1.00 0.00 O ATOM 34 CB THR A 3 -13.308 2.276 6.594 1.00 0.00 C ATOM 35 OG1 THR A 3 -12.141 1.529 6.970 1.00 0.00 O ATOM 36 CG2 THR A 3 -13.924 2.909 7.834 1.00 0.00 C ATOM 0 H THR A 3 -13.689 -0.525 6.539 1.00 0.00 H new ATOM 0 HA THR A 3 -15.291 1.848 5.847 1.00 0.00 H new ATOM 0 HB THR A 3 -13.029 3.070 5.902 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.779 1.070 6.183 1.00 0.00 H new ATOM 0 HG21 THR A 3 -13.188 3.550 8.319 1.00 0.00 H new ATOM 0 HG22 THR A 3 -14.791 3.504 7.546 1.00 0.00 H new ATOM 0 HG23 THR A 3 -14.235 2.126 8.526 1.00 0.00 H new ATOM 44 N PRO A 4 -14.796 0.789 3.526 1.00 0.00 N ATOM 45 CA PRO A 4 -14.484 0.588 2.120 1.00 0.00 C ATOM 46 C PRO A 4 -14.535 1.899 1.343 1.00 0.00 C ATOM 47 O PRO A 4 -15.330 2.060 0.417 1.00 0.00 O ATOM 48 CB PRO A 4 -15.587 -0.363 1.660 1.00 0.00 C ATOM 49 CG PRO A 4 -16.763 -0.045 2.526 1.00 0.00 C ATOM 50 CD PRO A 4 -16.233 0.589 3.794 1.00 0.00 C ATOM 0 HA PRO A 4 -13.479 0.199 1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.822 -0.214 0.606 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -15.283 -1.404 1.774 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.445 0.634 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.326 -0.949 2.756 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -16.734 1.534 4.006 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -16.391 -0.057 4.658 1.00 0.00 H new ATOM 58 N ASP A 5 -13.676 2.833 1.727 1.00 0.00 N ATOM 59 CA ASP A 5 -13.662 4.165 1.126 1.00 0.00 C ATOM 60 C ASP A 5 -12.827 4.184 -0.153 1.00 0.00 C ATOM 61 O ASP A 5 -12.015 5.084 -0.363 1.00 0.00 O ATOM 62 CB ASP A 5 -13.124 5.202 2.126 1.00 0.00 C ATOM 63 CG ASP A 5 -11.695 4.925 2.568 1.00 0.00 C ATOM 64 OD1 ASP A 5 -11.474 3.942 3.306 1.00 0.00 O ATOM 65 OD2 ASP A 5 -10.787 5.696 2.187 1.00 0.00 O ATOM 0 H ASP A 5 -12.975 2.694 2.455 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.688 4.425 0.867 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.172 6.192 1.673 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.771 5.221 3.003 1.00 0.00 H new ATOM 70 N GLU A 6 -13.059 3.199 -1.020 1.00 0.00 N ATOM 71 CA GLU A 6 -12.302 3.058 -2.267 1.00 0.00 C ATOM 72 C GLU A 6 -10.817 2.898 -1.974 1.00 0.00 C ATOM 73 O GLU A 6 -9.969 3.497 -2.639 1.00 0.00 O ATOM 74 CB GLU A 6 -12.520 4.255 -3.202 1.00 0.00 C ATOM 75 CG GLU A 6 -13.877 4.276 -3.890 1.00 0.00 C ATOM 76 CD GLU A 6 -15.020 4.591 -2.955 1.00 0.00 C ATOM 77 OE1 GLU A 6 -15.218 5.783 -2.638 1.00 0.00 O ATOM 78 OE2 GLU A 6 -15.732 3.654 -2.545 1.00 0.00 O ATOM 0 H GLU A 6 -13.770 2.481 -0.881 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.670 2.164 -2.770 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.403 5.175 -2.629 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.740 4.252 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.858 5.015 -4.691 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.055 3.307 -4.355 1.00 0.00 H new ATOM 85 N CYS A 7 -10.509 2.088 -0.979 1.00 0.00 N ATOM 86 CA CYS A 7 -9.130 1.875 -0.580 1.00 0.00 C ATOM 87 C CYS A 7 -8.479 0.827 -1.473 1.00 0.00 C ATOM 88 O CYS A 7 -9.155 -0.048 -2.017 1.00 0.00 O ATOM 89 CB CYS A 7 -9.065 1.446 0.888 1.00 0.00 C ATOM 90 SG CYS A 7 -10.007 -0.068 1.271 1.00 0.00 S ATOM 0 H CYS A 7 -11.194 1.567 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.583 2.811 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.022 1.290 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.440 2.260 1.509 1.00 0.00 H new ATOM 95 N VAL A 8 -7.176 0.940 -1.643 1.00 0.00 N ATOM 96 CA VAL A 8 -6.431 0.004 -2.465 1.00 0.00 C ATOM 97 C VAL A 8 -6.014 -1.214 -1.640 1.00 0.00 C ATOM 98 O VAL A 8 -5.476 -1.085 -0.536 1.00 0.00 O ATOM 99 CB VAL A 8 -5.208 0.686 -3.127 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.377 1.443 -2.111 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.347 -0.326 -3.864 1.00 0.00 C ATOM 0 H VAL A 8 -6.608 1.675 -1.221 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.082 -0.338 -3.269 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.593 1.403 -3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.527 1.909 -2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.989 2.213 -1.642 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.016 0.752 -1.349 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.496 0.182 -4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.988 -1.078 -3.162 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.939 -0.809 -4.642 1.00 0.00 H new ATOM 111 N THR A 9 -6.300 -2.391 -2.176 1.00 0.00 N ATOM 112 CA THR A 9 -6.072 -3.643 -1.471 1.00 0.00 C ATOM 113 C THR A 9 -4.623 -4.118 -1.578 1.00 0.00 C ATOM 114 O THR A 9 -3.820 -3.554 -2.327 1.00 0.00 O ATOM 115 CB THR A 9 -7.016 -4.737 -1.995 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.019 -4.744 -3.432 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.428 -4.516 -1.483 1.00 0.00 C ATOM 0 H THR A 9 -6.696 -2.505 -3.109 1.00 0.00 H new ATOM 0 HA THR A 9 -6.280 -3.453 -0.418 1.00 0.00 H new ATOM 0 HB THR A 9 -6.657 -5.700 -1.632 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.622 -5.446 -3.754 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.081 -5.301 -1.865 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.428 -4.543 -0.393 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.790 -3.546 -1.822 1.00 0.00 H new ATOM 125 N ARG A 10 -4.304 -5.157 -0.813 1.00 0.00 N ATOM 126 CA ARG A 10 -2.952 -5.687 -0.729 1.00 0.00 C ATOM 127 C ARG A 10 -2.464 -6.196 -2.082 1.00 0.00 C ATOM 128 O ARG A 10 -3.185 -6.892 -2.797 1.00 0.00 O ATOM 129 CB ARG A 10 -2.902 -6.811 0.311 1.00 0.00 C ATOM 130 CG ARG A 10 -1.538 -7.467 0.446 1.00 0.00 C ATOM 131 CD ARG A 10 -1.522 -8.495 1.571 1.00 0.00 C ATOM 132 NE ARG A 10 -2.434 -9.605 1.310 1.00 0.00 N ATOM 133 CZ ARG A 10 -2.917 -10.405 2.259 1.00 0.00 C ATOM 134 NH1 ARG A 10 -2.571 -10.223 3.530 1.00 0.00 N ATOM 135 NH2 ARG A 10 -3.742 -11.392 1.935 1.00 0.00 N ATOM 0 H ARG A 10 -4.979 -5.655 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.288 -4.878 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.198 -6.409 1.280 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.635 -7.572 0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.271 -7.950 -0.494 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.783 -6.704 0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.510 -8.879 1.697 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.798 -8.011 2.508 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.717 -9.778 0.346 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.933 -9.468 3.782 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.944 -10.838 4.253 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.005 -11.537 0.960 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.113 -12.006 2.660 1.00 0.00 H new ATOM 149 N GLY A 11 -1.239 -5.827 -2.427 1.00 0.00 N ATOM 150 CA GLY A 11 -0.640 -6.285 -3.666 1.00 0.00 C ATOM 151 C GLY A 11 -0.745 -5.263 -4.778 1.00 0.00 C ATOM 152 O GLY A 11 0.001 -5.321 -5.757 1.00 0.00 O ATOM 0 H GLY A 11 -0.645 -5.215 -1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.410 -6.520 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.126 -7.209 -3.980 1.00 0.00 H new ATOM 156 N ASN A 12 -1.662 -4.319 -4.633 1.00 0.00 N ATOM 157 CA ASN A 12 -1.862 -3.293 -5.642 1.00 0.00 C ATOM 158 C ASN A 12 -0.982 -2.077 -5.377 1.00 0.00 C ATOM 159 O ASN A 12 -0.471 -1.883 -4.268 1.00 0.00 O ATOM 160 CB ASN A 12 -3.335 -2.894 -5.718 1.00 0.00 C ATOM 161 CG ASN A 12 -4.179 -3.921 -6.453 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.697 -4.612 -7.353 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.444 -4.033 -6.079 1.00 0.00 N ATOM 0 H ASN A 12 -2.280 -4.243 -3.825 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.569 -3.708 -6.606 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.725 -2.763 -4.709 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.422 -1.931 -6.221 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.054 -4.708 -6.540 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.808 -3.444 -5.330 1.00 0.00 H new ATOM 170 N PHE A 13 -0.806 -1.279 -6.420 1.00 0.00 N ATOM 171 CA PHE A 13 0.098 -0.137 -6.407 1.00 0.00 C ATOM 172 C PHE A 13 -0.499 1.042 -5.644 1.00 0.00 C ATOM 173 O PHE A 13 -1.675 1.369 -5.803 1.00 0.00 O ATOM 174 CB PHE A 13 0.403 0.271 -7.855 1.00 0.00 C ATOM 175 CG PHE A 13 1.433 1.357 -8.005 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.060 2.691 -8.002 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.772 1.039 -8.160 1.00 0.00 C ATOM 178 CE1 PHE A 13 2.002 3.689 -8.151 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.720 2.033 -8.309 1.00 0.00 C ATOM 180 CZ PHE A 13 3.334 3.360 -8.303 1.00 0.00 C ATOM 0 H PHE A 13 -1.291 -1.407 -7.308 1.00 0.00 H new ATOM 0 HA PHE A 13 1.017 -0.424 -5.896 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.743 -0.609 -8.401 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.523 0.601 -8.326 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.019 2.954 -7.882 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.078 0.003 -8.164 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.697 4.725 -8.149 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.761 1.773 -8.430 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.074 4.139 -8.417 1.00 0.00 H new ATOM 190 N CYS A 14 0.325 1.679 -4.827 1.00 0.00 N ATOM 191 CA CYS A 14 -0.069 2.885 -4.121 1.00 0.00 C ATOM 192 C CYS A 14 0.791 4.056 -4.579 1.00 0.00 C ATOM 193 O CYS A 14 2.010 3.927 -4.716 1.00 0.00 O ATOM 194 CB CYS A 14 0.057 2.708 -2.601 1.00 0.00 C ATOM 195 SG CYS A 14 -0.282 4.237 -1.656 1.00 0.00 S ATOM 0 H CYS A 14 1.280 1.376 -4.636 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.115 3.087 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.633 1.929 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.063 2.361 -2.366 1.00 0.00 H new ATOM 200 N ALA A 15 0.146 5.188 -4.840 1.00 0.00 N ATOM 201 CA ALA A 15 0.845 6.407 -5.233 1.00 0.00 C ATOM 202 C ALA A 15 1.670 6.945 -4.064 1.00 0.00 C ATOM 203 O ALA A 15 1.486 6.489 -2.933 1.00 0.00 O ATOM 204 CB ALA A 15 -0.157 7.449 -5.720 1.00 0.00 C ATOM 0 H ALA A 15 -0.868 5.287 -4.786 1.00 0.00 H new ATOM 0 HA ALA A 15 1.528 6.178 -6.051 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.373 8.356 -6.011 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.702 7.056 -6.578 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.859 7.681 -4.919 1.00 0.00 H new ATOM 210 N THR A 16 2.544 7.922 -4.335 1.00 0.00 N ATOM 211 CA THR A 16 3.476 8.457 -3.337 1.00 0.00 C ATOM 212 C THR A 16 2.842 8.580 -1.953 1.00 0.00 C ATOM 213 O THR A 16 1.861 9.297 -1.751 1.00 0.00 O ATOM 214 CB THR A 16 4.010 9.829 -3.774 1.00 0.00 C ATOM 215 OG1 THR A 16 2.964 10.588 -4.401 1.00 0.00 O ATOM 216 CG2 THR A 16 5.187 9.683 -4.730 1.00 0.00 C ATOM 0 H THR A 16 2.624 8.363 -5.251 1.00 0.00 H new ATOM 0 HA THR A 16 4.298 7.745 -3.268 1.00 0.00 H new ATOM 0 HB THR A 16 4.356 10.355 -2.884 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.313 11.462 -4.675 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.543 10.671 -5.022 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.992 9.138 -4.236 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.869 9.135 -5.617 1.00 0.00 H new ATOM 224 N PRO A 17 3.409 7.854 -0.984 1.00 0.00 N ATOM 225 CA PRO A 17 2.797 7.651 0.329 1.00 0.00 C ATOM 226 C PRO A 17 2.712 8.922 1.163 1.00 0.00 C ATOM 227 O PRO A 17 1.678 9.195 1.767 1.00 0.00 O ATOM 228 CB PRO A 17 3.724 6.630 1.006 1.00 0.00 C ATOM 229 CG PRO A 17 5.035 6.794 0.323 1.00 0.00 C ATOM 230 CD PRO A 17 4.714 7.177 -1.099 1.00 0.00 C ATOM 0 HA PRO A 17 1.763 7.320 0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.809 6.821 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.344 5.615 0.893 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.635 7.563 0.809 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.612 5.870 0.358 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.473 7.837 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.657 6.303 -1.748 1.00 0.00 H new ATOM 238 N GLU A 18 3.775 9.714 1.155 1.00 0.00 N ATOM 239 CA GLU A 18 3.916 10.817 2.101 1.00 0.00 C ATOM 240 C GLU A 18 2.838 11.884 1.918 1.00 0.00 C ATOM 241 O GLU A 18 2.417 12.516 2.885 1.00 0.00 O ATOM 242 CB GLU A 18 5.300 11.457 1.976 1.00 0.00 C ATOM 243 CG GLU A 18 5.652 12.371 3.137 1.00 0.00 C ATOM 244 CD GLU A 18 5.809 11.611 4.437 1.00 0.00 C ATOM 245 OE1 GLU A 18 4.786 11.311 5.091 1.00 0.00 O ATOM 246 OE2 GLU A 18 6.959 11.298 4.808 1.00 0.00 O ATOM 0 H GLU A 18 4.554 9.615 0.504 1.00 0.00 H new ATOM 0 HA GLU A 18 3.796 10.393 3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.050 10.670 1.903 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.345 12.027 1.048 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.579 12.899 2.913 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.874 13.126 3.251 1.00 0.00 H new ATOM 253 N VAL A 19 2.375 12.076 0.691 1.00 0.00 N ATOM 254 CA VAL A 19 1.453 13.171 0.407 1.00 0.00 C ATOM 255 C VAL A 19 0.036 12.902 0.932 1.00 0.00 C ATOM 256 O VAL A 19 -0.709 13.842 1.205 1.00 0.00 O ATOM 257 CB VAL A 19 1.394 13.510 -1.102 1.00 0.00 C ATOM 258 CG1 VAL A 19 2.742 14.027 -1.594 1.00 0.00 C ATOM 259 CG2 VAL A 19 0.963 12.302 -1.913 1.00 0.00 C ATOM 0 H VAL A 19 2.617 11.499 -0.114 1.00 0.00 H new ATOM 0 HA VAL A 19 1.855 14.032 0.941 1.00 0.00 H new ATOM 0 HB VAL A 19 0.652 14.297 -1.239 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.677 14.259 -2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.010 14.928 -1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.504 13.264 -1.435 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.929 12.566 -2.970 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.676 11.491 -1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.026 11.980 -1.588 1.00 0.00 H new ATOM 269 N HIS A 20 -0.340 11.636 1.096 1.00 0.00 N ATOM 270 CA HIS A 20 -1.698 11.324 1.559 1.00 0.00 C ATOM 271 C HIS A 20 -1.700 10.424 2.797 1.00 0.00 C ATOM 272 O HIS A 20 -2.569 10.546 3.652 1.00 0.00 O ATOM 273 CB HIS A 20 -2.529 10.678 0.433 1.00 0.00 C ATOM 274 CG HIS A 20 -1.874 9.498 -0.232 1.00 0.00 C ATOM 275 ND1 HIS A 20 -1.999 8.204 0.225 1.00 0.00 N ATOM 276 CD2 HIS A 20 -1.075 9.428 -1.323 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.299 7.396 -0.550 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.729 8.111 -1.498 1.00 0.00 N ATOM 0 H HIS A 20 0.255 10.826 0.922 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.156 12.272 1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.488 10.361 0.843 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.740 11.434 -0.324 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.547 7.915 1.036 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.766 10.257 -1.943 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.209 6.327 -0.427 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.130 7.747 -2.239 1.00 0.00 H new ATOM 287 N GLY A 21 -0.693 9.568 2.897 1.00 0.00 N ATOM 288 CA GLY A 21 -0.546 8.616 4.002 1.00 0.00 C ATOM 289 C GLY A 21 -1.662 7.580 4.127 1.00 0.00 C ATOM 290 O GLY A 21 -1.396 6.425 4.460 1.00 0.00 O ATOM 0 H GLY A 21 0.057 9.510 2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.402 8.091 3.884 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.486 9.175 4.936 1.00 0.00 H new ATOM 294 N ASP A 22 -2.896 7.968 3.844 1.00 0.00 N ATOM 295 CA ASP A 22 -4.011 7.031 3.808 1.00 0.00 C ATOM 296 C ASP A 22 -4.330 6.661 2.370 1.00 0.00 C ATOM 297 O ASP A 22 -4.290 7.524 1.491 1.00 0.00 O ATOM 298 CB ASP A 22 -5.252 7.618 4.498 1.00 0.00 C ATOM 299 CG ASP A 22 -5.772 8.878 3.832 1.00 0.00 C ATOM 300 OD1 ASP A 22 -5.270 9.973 4.152 1.00 0.00 O ATOM 301 OD2 ASP A 22 -6.695 8.783 2.996 1.00 0.00 O ATOM 0 H ASP A 22 -3.153 8.933 3.634 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.721 6.132 4.352 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.043 6.868 4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.010 7.839 5.538 1.00 0.00 H new ATOM 306 N TRP A 23 -4.623 5.384 2.134 1.00 0.00 N ATOM 307 CA TRP A 23 -4.990 4.898 0.804 1.00 0.00 C ATOM 308 C TRP A 23 -5.229 3.392 0.817 1.00 0.00 C ATOM 309 O TRP A 23 -6.206 2.906 0.248 1.00 0.00 O ATOM 310 CB TRP A 23 -3.906 5.231 -0.223 1.00 0.00 C ATOM 311 CG TRP A 23 -4.433 5.995 -1.400 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.265 7.075 -1.365 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.159 5.745 -2.781 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.528 7.510 -2.637 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.863 6.709 -3.526 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.391 4.800 -3.459 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.817 6.752 -4.916 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.345 4.843 -4.840 1.00 0.00 C ATOM 319 CH2 TRP A 23 -4.056 5.814 -5.555 1.00 0.00 C ATOM 0 H TRP A 23 -4.613 4.661 2.853 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.914 5.402 0.520 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.121 5.813 0.260 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.447 4.306 -0.572 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.659 7.523 -0.465 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.123 8.302 -2.882 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.841 4.047 -2.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.364 7.500 -5.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.752 4.117 -5.375 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.002 5.822 -6.634 1.00 0.00 H new ATOM 330 N CYS A 24 -4.336 2.656 1.460 1.00 0.00 N ATOM 331 CA CYS A 24 -4.447 1.206 1.505 1.00 0.00 C ATOM 332 C CYS A 24 -5.496 0.776 2.523 1.00 0.00 C ATOM 333 O CYS A 24 -5.705 1.448 3.535 1.00 0.00 O ATOM 334 CB CYS A 24 -3.103 0.581 1.863 1.00 0.00 C ATOM 335 SG CYS A 24 -1.698 1.138 0.844 1.00 0.00 S ATOM 0 H CYS A 24 -3.530 3.036 1.956 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.752 0.861 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.884 0.801 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.188 -0.502 1.776 1.00 0.00 H new ATOM 340 N CYS A 25 -6.161 -0.337 2.235 1.00 0.00 N ATOM 341 CA CYS A 25 -7.197 -0.869 3.117 1.00 0.00 C ATOM 342 C CYS A 25 -6.613 -1.401 4.424 1.00 0.00 C ATOM 343 O CYS A 25 -5.621 -2.127 4.420 1.00 0.00 O ATOM 344 CB CYS A 25 -7.957 -2.004 2.429 1.00 0.00 C ATOM 345 SG CYS A 25 -8.707 -1.563 0.827 1.00 0.00 S ATOM 0 H CYS A 25 -6.001 -0.892 1.394 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.873 -0.044 3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.274 -2.839 2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.743 -2.354 3.098 1.00 0.00 H new ATOM 350 N GLY A 26 -7.239 -1.026 5.528 1.00 0.00 N ATOM 351 CA GLY A 26 -6.906 -1.590 6.823 1.00 0.00 C ATOM 352 C GLY A 26 -5.491 -1.304 7.284 1.00 0.00 C ATOM 353 O GLY A 26 -5.011 -0.172 7.202 1.00 0.00 O ATOM 0 H GLY A 26 -7.984 -0.330 5.551 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.603 -1.201 7.565 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.052 -2.670 6.784 1.00 0.00 H new ATOM 357 N SER A 27 -4.819 -2.349 7.756 1.00 0.00 N ATOM 358 CA SER A 27 -3.487 -2.222 8.342 1.00 0.00 C ATOM 359 C SER A 27 -2.415 -2.205 7.254 1.00 0.00 C ATOM 360 O SER A 27 -1.215 -2.266 7.542 1.00 0.00 O ATOM 361 CB SER A 27 -3.231 -3.373 9.329 1.00 0.00 C ATOM 362 OG SER A 27 -1.978 -3.232 9.982 1.00 0.00 O ATOM 0 H SER A 27 -5.179 -3.303 7.744 1.00 0.00 H new ATOM 0 HA SER A 27 -3.437 -1.277 8.883 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.028 -3.400 10.072 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.259 -4.323 8.796 1.00 0.00 H new ATOM 0 HG SER A 27 -1.304 -2.935 9.336 1.00 0.00 H new ATOM 368 N LEU A 28 -2.849 -2.131 6.007 1.00 0.00 N ATOM 369 CA LEU A 28 -1.933 -2.050 4.885 1.00 0.00 C ATOM 370 C LEU A 28 -1.266 -0.684 4.849 1.00 0.00 C ATOM 371 O LEU A 28 -1.875 0.327 5.207 1.00 0.00 O ATOM 372 CB LEU A 28 -2.666 -2.270 3.567 1.00 0.00 C ATOM 373 CG LEU A 28 -2.888 -3.717 3.112 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.361 -4.621 4.239 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.898 -3.731 1.983 1.00 0.00 C ATOM 0 H LEU A 28 -3.835 -2.125 5.747 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.181 -2.829 5.013 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.641 -1.787 3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.112 -1.753 2.784 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.928 -4.109 2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.502 -5.633 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.615 -4.632 5.034 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.306 -4.247 4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.061 -4.757 1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.840 -3.308 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.521 -3.138 1.150 1.00 0.00 H new ATOM 387 N LYS A 29 -0.024 -0.661 4.406 1.00 0.00 N ATOM 388 CA LYS A 29 0.723 0.581 4.276 1.00 0.00 C ATOM 389 C LYS A 29 1.393 0.639 2.913 1.00 0.00 C ATOM 390 O LYS A 29 1.823 -0.389 2.387 1.00 0.00 O ATOM 391 CB LYS A 29 1.773 0.691 5.388 1.00 0.00 C ATOM 392 CG LYS A 29 1.177 0.743 6.787 1.00 0.00 C ATOM 393 CD LYS A 29 2.245 0.891 7.864 1.00 0.00 C ATOM 394 CE LYS A 29 2.685 2.341 8.053 1.00 0.00 C ATOM 395 NZ LYS A 29 3.461 2.872 6.900 1.00 0.00 N ATOM 0 H LYS A 29 0.495 -1.494 4.127 1.00 0.00 H new ATOM 0 HA LYS A 29 0.033 1.419 4.369 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.450 -0.161 5.322 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.371 1.587 5.224 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.480 1.578 6.852 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.603 -0.166 6.969 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.861 0.505 8.808 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.110 0.283 7.600 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.804 2.964 8.208 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.291 2.415 8.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.158 3.565 7.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.954 2.090 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.814 3.333 6.229 1.00 0.00 H new ATOM 409 N CYS A 30 1.453 1.831 2.331 1.00 0.00 N ATOM 410 CA CYS A 30 2.093 2.022 1.037 1.00 0.00 C ATOM 411 C CYS A 30 3.605 1.881 1.163 1.00 0.00 C ATOM 412 O CYS A 30 4.307 2.839 1.490 1.00 0.00 O ATOM 413 CB CYS A 30 1.750 3.399 0.464 1.00 0.00 C ATOM 414 SG CYS A 30 -0.035 3.723 0.294 1.00 0.00 S ATOM 0 H CYS A 30 1.064 2.682 2.737 1.00 0.00 H new ATOM 0 HA CYS A 30 1.720 1.254 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.186 4.165 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.219 3.499 -0.515 1.00 0.00 H new ATOM 419 N VAL A 31 4.094 0.679 0.919 1.00 0.00 N ATOM 420 CA VAL A 31 5.517 0.399 0.987 1.00 0.00 C ATOM 421 C VAL A 31 5.999 -0.132 -0.356 1.00 0.00 C ATOM 422 O VAL A 31 5.398 -1.047 -0.923 1.00 0.00 O ATOM 423 CB VAL A 31 5.847 -0.600 2.119 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.114 -1.915 1.920 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.349 -0.829 2.220 1.00 0.00 C ATOM 0 H VAL A 31 3.520 -0.127 0.670 1.00 0.00 H new ATOM 0 HA VAL A 31 6.038 1.329 1.215 1.00 0.00 H new ATOM 0 HB VAL A 31 5.505 -0.164 3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.365 -2.598 2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.039 -1.735 1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.411 -2.357 0.969 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.556 -1.536 3.024 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.720 -1.232 1.278 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.848 0.117 2.431 1.00 0.00 H new ATOM 435 N SER A 32 7.058 0.476 -0.879 1.00 0.00 N ATOM 436 CA SER A 32 7.546 0.170 -2.217 1.00 0.00 C ATOM 437 C SER A 32 6.425 0.414 -3.227 1.00 0.00 C ATOM 438 O SER A 32 6.309 -0.271 -4.246 1.00 0.00 O ATOM 439 CB SER A 32 8.042 -1.277 -2.279 1.00 0.00 C ATOM 440 OG SER A 32 8.797 -1.521 -3.452 1.00 0.00 O ATOM 0 H SER A 32 7.599 1.190 -0.391 1.00 0.00 H new ATOM 0 HA SER A 32 8.386 0.820 -2.462 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.653 -1.490 -1.402 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.190 -1.956 -2.247 1.00 0.00 H new ATOM 0 HG SER A 32 8.282 -1.240 -4.237 1.00 0.00 H new ATOM 446 N ASN A 33 5.592 1.403 -2.903 1.00 0.00 N ATOM 447 CA ASN A 33 4.432 1.758 -3.709 1.00 0.00 C ATOM 448 C ASN A 33 3.476 0.580 -3.851 1.00 0.00 C ATOM 449 O ASN A 33 2.754 0.467 -4.836 1.00 0.00 O ATOM 450 CB ASN A 33 4.858 2.273 -5.083 1.00 0.00 C ATOM 451 CG ASN A 33 5.493 3.648 -5.012 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.713 3.773 -4.907 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.673 4.688 -5.045 1.00 0.00 N ATOM 0 H ASN A 33 5.706 1.981 -2.070 1.00 0.00 H new ATOM 0 HA ASN A 33 3.904 2.559 -3.192 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.564 1.572 -5.528 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.989 2.310 -5.740 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.047 5.635 -4.982 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.667 4.542 -5.133 1.00 0.00 H new ATOM 460 N SER A 34 3.484 -0.298 -2.862 1.00 0.00 N ATOM 461 CA SER A 34 2.577 -1.430 -2.831 1.00 0.00 C ATOM 462 C SER A 34 1.920 -1.524 -1.461 1.00 0.00 C ATOM 463 O SER A 34 2.554 -1.253 -0.443 1.00 0.00 O ATOM 464 CB SER A 34 3.334 -2.720 -3.144 1.00 0.00 C ATOM 465 OG SER A 34 4.085 -2.589 -4.343 1.00 0.00 O ATOM 0 H SER A 34 4.116 -0.246 -2.063 1.00 0.00 H new ATOM 0 HA SER A 34 1.804 -1.289 -3.587 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.001 -2.965 -2.317 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.629 -3.546 -3.240 1.00 0.00 H new ATOM 0 HG SER A 34 4.562 -3.426 -4.523 1.00 0.00 H new ATOM 471 N CYS A 35 0.651 -1.876 -1.438 1.00 0.00 N ATOM 472 CA CYS A 35 -0.071 -2.001 -0.184 1.00 0.00 C ATOM 473 C CYS A 35 0.050 -3.406 0.379 1.00 0.00 C ATOM 474 O CYS A 35 -0.184 -4.387 -0.326 1.00 0.00 O ATOM 475 CB CYS A 35 -1.540 -1.651 -0.380 1.00 0.00 C ATOM 476 SG CYS A 35 -1.827 0.072 -0.881 1.00 0.00 S ATOM 0 H CYS A 35 0.097 -2.081 -2.270 1.00 0.00 H new ATOM 0 HA CYS A 35 0.373 -1.304 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.964 -2.314 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.076 -1.843 0.550 1.00 0.00 H new ATOM 481 N ARG A 36 0.425 -3.489 1.646 1.00 0.00 N ATOM 482 CA ARG A 36 0.484 -4.751 2.361 1.00 0.00 C ATOM 483 C ARG A 36 0.577 -4.480 3.856 1.00 0.00 C ATOM 484 O ARG A 36 0.333 -5.408 4.654 1.00 0.00 O ATOM 485 CB ARG A 36 1.653 -5.624 1.868 1.00 0.00 C ATOM 486 CG ARG A 36 3.041 -5.006 2.004 1.00 0.00 C ATOM 487 CD ARG A 36 3.578 -5.116 3.429 1.00 0.00 C ATOM 488 NE ARG A 36 4.991 -4.747 3.531 1.00 0.00 N ATOM 489 CZ ARG A 36 5.522 -4.106 4.571 1.00 0.00 C ATOM 490 NH1 ARG A 36 4.765 -3.756 5.604 1.00 0.00 N ATOM 491 NH2 ARG A 36 6.817 -3.823 4.581 1.00 0.00 N ATOM 492 OXT ARG A 36 0.875 -3.323 4.224 1.00 0.00 O ATOM 0 H ARG A 36 0.697 -2.681 2.207 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.428 -5.313 2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.638 -6.564 2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.484 -5.867 0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.728 -5.502 1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.001 -3.957 1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.991 -4.473 4.085 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.447 -6.138 3.784 1.00 0.00 H new ATOM 0 HE ARG A 36 5.607 -4.996 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.769 -3.978 5.605 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.179 -3.265 6.397 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.405 -4.096 3.793 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.226 -3.332 5.376 1.00 0.00 H new TER 506 ARG A 36