USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -147:sc= -0.0241 (180deg=-1.14) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.215 K(o=-0.21,f=-0.98) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0846 X(o=-0.085,f=-0.17) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.614 10.277 12.302 1.00 1.00 N ATOM 2 CA ALA A 1 8.468 9.059 11.477 1.00 1.00 C ATOM 3 C ALA A 1 7.537 8.033 12.140 1.00 1.00 C ATOM 4 O ALA A 1 6.480 7.784 11.573 1.00 1.00 O ATOM 5 CB ALA A 1 9.827 8.461 11.075 1.00 1.00 C ATOM 0 H1 ALA A 1 8.734 11.104 11.682 1.00 1.00 H new ATOM 0 H2 ALA A 1 7.764 10.403 12.888 1.00 1.00 H new ATOM 0 H3 ALA A 1 9.447 10.182 12.917 1.00 1.00 H new ATOM 0 HA ALA A 1 7.987 9.357 10.545 1.00 1.00 H new ATOM 0 HB1 ALA A 1 9.667 7.568 10.470 1.00 1.00 H new ATOM 0 HB2 ALA A 1 10.391 9.194 10.498 1.00 1.00 H new ATOM 0 HB3 ALA A 1 10.388 8.196 11.972 1.00 1.00 H new ATOM 13 N PRO A 2 7.868 7.445 13.314 1.00 1.00 N ATOM 14 CA PRO A 2 6.997 6.456 13.953 1.00 1.00 C ATOM 15 C PRO A 2 5.750 7.097 14.575 1.00 1.00 C ATOM 16 O PRO A 2 4.653 6.552 14.467 1.00 1.00 O ATOM 17 CB PRO A 2 7.856 5.765 15.017 1.00 1.00 C ATOM 18 CG PRO A 2 9.003 6.733 15.313 1.00 1.00 C ATOM 19 CD PRO A 2 9.045 7.705 14.135 1.00 1.00 C ATOM 0 HA PRO A 2 6.618 5.745 13.219 1.00 1.00 H new ATOM 0 HB2 PRO A 2 7.275 5.559 15.916 1.00 1.00 H new ATOM 0 HB3 PRO A 2 8.234 4.809 14.655 1.00 1.00 H new ATOM 0 HG2 PRO A 2 8.835 7.263 16.251 1.00 1.00 H new ATOM 0 HG3 PRO A 2 9.948 6.200 15.413 1.00 1.00 H new ATOM 0 HD2 PRO A 2 9.047 8.736 14.488 1.00 1.00 H new ATOM 0 HD3 PRO A 2 9.957 7.565 13.554 1.00 1.00 H new ATOM 27 N LEU A 3 5.922 8.255 15.223 1.00 1.00 N ATOM 28 CA LEU A 3 4.857 9.012 15.867 1.00 1.00 C ATOM 29 C LEU A 3 4.435 10.164 14.958 1.00 1.00 C ATOM 30 O LEU A 3 5.181 11.132 14.806 1.00 1.00 O ATOM 31 CB LEU A 3 5.322 9.483 17.260 1.00 1.00 C ATOM 32 CG LEU A 3 4.157 9.538 18.274 1.00 1.00 C ATOM 33 CD1 LEU A 3 4.647 9.251 19.699 1.00 1.00 C ATOM 34 CD2 LEU A 3 3.430 10.888 18.248 1.00 1.00 C ATOM 0 H LEU A 3 6.836 8.699 15.313 1.00 1.00 H new ATOM 0 HA LEU A 3 3.979 8.385 16.023 1.00 1.00 H new ATOM 0 HB2 LEU A 3 6.094 8.809 17.631 1.00 1.00 H new ATOM 0 HB3 LEU A 3 5.775 10.471 17.176 1.00 1.00 H new ATOM 0 HG LEU A 3 3.451 8.764 17.973 1.00 1.00 H new ATOM 0 HD11 LEU A 3 3.805 9.297 20.389 1.00 1.00 H new ATOM 0 HD12 LEU A 3 5.094 8.257 19.737 1.00 1.00 H new ATOM 0 HD13 LEU A 3 5.391 9.995 19.985 1.00 1.00 H new ATOM 0 HD21 LEU A 3 2.620 10.879 18.977 1.00 1.00 H new ATOM 0 HD22 LEU A 3 4.132 11.684 18.496 1.00 1.00 H new ATOM 0 HD23 LEU A 3 3.021 11.062 17.253 1.00 1.00 H new ATOM 46 N GLU A 4 3.241 10.022 14.370 1.00 1.00 N ATOM 47 CA GLU A 4 2.633 10.938 13.400 1.00 1.00 C ATOM 48 C GLU A 4 3.409 10.985 12.058 1.00 1.00 C ATOM 49 O GLU A 4 4.618 10.725 12.017 1.00 1.00 O ATOM 50 CB GLU A 4 2.441 12.331 14.054 1.00 1.00 C ATOM 51 CG GLU A 4 1.034 12.935 13.887 1.00 1.00 C ATOM 52 CD GLU A 4 0.422 13.349 15.235 1.00 1.00 C ATOM 53 OE1 GLU A 4 -0.125 12.455 15.923 1.00 1.00 O ATOM 54 OE2 GLU A 4 0.509 14.553 15.563 1.00 1.00 O ATOM 0 H GLU A 4 2.641 9.221 14.570 1.00 1.00 H new ATOM 0 HA GLU A 4 1.648 10.560 13.128 1.00 1.00 H new ATOM 0 HB2 GLU A 4 2.663 12.251 15.118 1.00 1.00 H new ATOM 0 HB3 GLU A 4 3.170 13.020 13.628 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.088 13.804 13.231 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.383 12.209 13.401 1.00 1.00 H new ATOM 61 N PRO A 5 2.741 11.293 10.928 1.00 1.00 N ATOM 62 CA PRO A 5 3.424 11.421 9.649 1.00 1.00 C ATOM 63 C PRO A 5 4.276 12.696 9.613 1.00 1.00 C ATOM 64 O PRO A 5 3.881 13.747 10.119 1.00 1.00 O ATOM 65 CB PRO A 5 2.327 11.410 8.582 1.00 1.00 C ATOM 66 CG PRO A 5 1.034 11.780 9.309 1.00 1.00 C ATOM 67 CD PRO A 5 1.328 11.610 10.799 1.00 1.00 C ATOM 0 HA PRO A 5 4.124 10.604 9.474 1.00 1.00 H new ATOM 0 HB2 PRO A 5 2.547 12.124 7.788 1.00 1.00 H new ATOM 0 HB3 PRO A 5 2.246 10.428 8.115 1.00 1.00 H new ATOM 0 HG2 PRO A 5 0.739 12.805 9.084 1.00 1.00 H new ATOM 0 HG3 PRO A 5 0.212 11.135 8.997 1.00 1.00 H new ATOM 0 HD2 PRO A 5 1.088 12.523 11.345 1.00 1.00 H new ATOM 0 HD3 PRO A 5 0.715 10.814 11.223 1.00 1.00 H new ATOM 75 N GLU A 6 5.440 12.608 8.967 1.00 1.00 N ATOM 76 CA GLU A 6 6.362 13.725 8.767 1.00 1.00 C ATOM 77 C GLU A 6 6.115 14.383 7.400 1.00 1.00 C ATOM 78 O GLU A 6 6.727 14.035 6.395 1.00 1.00 O ATOM 79 CB GLU A 6 7.823 13.282 8.975 1.00 1.00 C ATOM 80 CG GLU A 6 8.244 12.005 8.221 1.00 1.00 C ATOM 81 CD GLU A 6 9.773 11.918 8.095 1.00 1.00 C ATOM 82 OE1 GLU A 6 10.338 12.599 7.209 1.00 1.00 O ATOM 83 OE2 GLU A 6 10.383 11.200 8.923 1.00 1.00 O ATOM 0 H GLU A 6 5.775 11.735 8.559 1.00 1.00 H new ATOM 0 HA GLU A 6 6.170 14.487 9.522 1.00 1.00 H new ATOM 0 HB2 GLU A 6 8.478 14.097 8.668 1.00 1.00 H new ATOM 0 HB3 GLU A 6 7.988 13.125 10.041 1.00 1.00 H new ATOM 0 HG2 GLU A 6 7.868 11.127 8.747 1.00 1.00 H new ATOM 0 HG3 GLU A 6 7.793 11.999 7.229 1.00 1.00 H new ATOM 90 N TYR A 7 5.192 15.347 7.360 1.00 1.00 N ATOM 91 CA TYR A 7 4.810 16.068 6.147 1.00 1.00 C ATOM 92 C TYR A 7 5.218 17.553 6.269 1.00 1.00 C ATOM 93 O TYR A 7 4.431 18.388 6.709 1.00 1.00 O ATOM 94 CB TYR A 7 3.319 15.821 5.840 1.00 1.00 C ATOM 95 CG TYR A 7 2.341 16.343 6.881 1.00 1.00 C ATOM 96 CD1 TYR A 7 2.145 15.643 8.088 1.00 1.00 C ATOM 97 CD2 TYR A 7 1.677 17.566 6.667 1.00 1.00 C ATOM 98 CE1 TYR A 7 1.326 16.180 9.097 1.00 1.00 C ATOM 99 CE2 TYR A 7 0.861 18.112 7.672 1.00 1.00 C ATOM 100 CZ TYR A 7 0.681 17.420 8.887 1.00 1.00 C ATOM 101 OH TYR A 7 -0.139 17.945 9.836 1.00 1.00 O ATOM 0 H TYR A 7 4.680 15.653 8.187 1.00 1.00 H new ATOM 0 HA TYR A 7 5.350 15.691 5.279 1.00 1.00 H new ATOM 0 HB2 TYR A 7 3.082 16.282 4.881 1.00 1.00 H new ATOM 0 HB3 TYR A 7 3.162 14.748 5.725 1.00 1.00 H new ATOM 0 HD1 TYR A 7 2.627 14.688 8.239 1.00 1.00 H new ATOM 0 HD2 TYR A 7 1.795 18.086 5.728 1.00 1.00 H new ATOM 0 HE1 TYR A 7 1.191 15.648 10.027 1.00 1.00 H new ATOM 0 HE2 TYR A 7 0.372 19.062 7.514 1.00 1.00 H new ATOM 0 HH TYR A 7 -0.495 18.803 9.523 1.00 1.00 H new ATOM 111 N PRO A 8 6.457 17.932 5.895 1.00 1.00 N ATOM 112 CA PRO A 8 6.872 19.336 5.890 1.00 1.00 C ATOM 113 C PRO A 8 6.245 20.149 4.735 1.00 1.00 C ATOM 114 O PRO A 8 6.462 21.357 4.640 1.00 1.00 O ATOM 115 CB PRO A 8 8.401 19.303 5.838 1.00 1.00 C ATOM 116 CG PRO A 8 8.761 17.946 5.227 1.00 1.00 C ATOM 117 CD PRO A 8 7.521 17.070 5.400 1.00 1.00 C ATOM 0 HA PRO A 8 6.517 19.856 6.780 1.00 1.00 H new ATOM 0 HB2 PRO A 8 8.791 20.122 5.233 1.00 1.00 H new ATOM 0 HB3 PRO A 8 8.830 19.411 6.834 1.00 1.00 H new ATOM 0 HG2 PRO A 8 9.024 18.048 4.174 1.00 1.00 H new ATOM 0 HG3 PRO A 8 9.623 17.507 5.729 1.00 1.00 H new ATOM 0 HD2 PRO A 8 7.237 16.612 4.453 1.00 1.00 H new ATOM 0 HD3 PRO A 8 7.717 16.258 6.100 1.00 1.00 H new ATOM 125 N GLY A 9 5.458 19.499 3.869 1.00 1.00 N ATOM 126 CA GLY A 9 4.707 20.107 2.779 1.00 1.00 C ATOM 127 C GLY A 9 3.811 19.074 2.093 1.00 1.00 C ATOM 128 O GLY A 9 2.844 18.605 2.690 1.00 1.00 O ATOM 0 H GLY A 9 5.326 18.489 3.917 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.098 20.925 3.163 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.396 20.537 2.052 1.00 1.00 H new ATOM 132 N ASP A 10 4.144 18.717 0.850 1.00 1.00 N ATOM 133 CA ASP A 10 3.366 17.867 -0.050 1.00 1.00 C ATOM 134 C ASP A 10 4.215 16.713 -0.610 1.00 1.00 C ATOM 135 O ASP A 10 4.732 16.770 -1.725 1.00 1.00 O ATOM 136 CB ASP A 10 2.712 18.722 -1.158 1.00 1.00 C ATOM 137 CG ASP A 10 3.531 19.915 -1.699 1.00 1.00 C ATOM 138 OD1 ASP A 10 4.776 19.952 -1.524 1.00 1.00 O ATOM 139 OD2 ASP A 10 2.865 20.846 -2.216 1.00 1.00 O ATOM 0 H ASP A 10 5.014 19.033 0.422 1.00 1.00 H new ATOM 0 HA ASP A 10 2.562 17.399 0.517 1.00 1.00 H new ATOM 0 HB2 ASP A 10 2.475 18.066 -1.996 1.00 1.00 H new ATOM 0 HB3 ASP A 10 1.766 19.106 -0.776 1.00 1.00 H new ATOM 144 N ASN A 11 4.357 15.644 0.185 1.00 1.00 N ATOM 145 CA ASN A 11 5.200 14.490 -0.133 1.00 1.00 C ATOM 146 C ASN A 11 4.946 13.326 0.840 1.00 1.00 C ATOM 147 O ASN A 11 5.727 13.072 1.757 1.00 1.00 O ATOM 148 CB ASN A 11 6.690 14.899 -0.172 1.00 1.00 C ATOM 149 CG ASN A 11 7.215 15.500 1.133 1.00 1.00 C ATOM 150 OD1 ASN A 11 6.785 16.541 1.610 1.00 1.00 O ATOM 151 ND2 ASN A 11 8.190 14.864 1.747 1.00 1.00 N ATOM 0 H ASN A 11 3.880 15.558 1.082 1.00 1.00 H new ATOM 0 HA ASN A 11 4.931 14.133 -1.127 1.00 1.00 H new ATOM 0 HB2 ASN A 11 7.288 14.022 -0.421 1.00 1.00 H new ATOM 0 HB3 ASN A 11 6.835 15.622 -0.975 1.00 1.00 H new ATOM 0 HD21 ASN A 11 8.579 15.240 2.612 1.00 1.00 H new ATOM 0 HD22 ASN A 11 8.556 13.995 1.358 1.00 1.00 H new ATOM 158 N ALA A 12 3.865 12.575 0.622 1.00 1.00 N ATOM 159 CA ALA A 12 3.607 11.341 1.356 1.00 1.00 C ATOM 160 C ALA A 12 4.316 10.190 0.631 1.00 1.00 C ATOM 161 O ALA A 12 3.716 9.462 -0.161 1.00 1.00 O ATOM 162 CB ALA A 12 2.096 11.152 1.542 1.00 1.00 C ATOM 0 H ALA A 12 3.148 12.806 -0.066 1.00 1.00 H new ATOM 0 HA ALA A 12 4.016 11.374 2.366 1.00 1.00 H new ATOM 0 HB1 ALA A 12 1.910 10.229 2.091 1.00 1.00 H new ATOM 0 HB2 ALA A 12 1.690 11.995 2.101 1.00 1.00 H new ATOM 0 HB3 ALA A 12 1.613 11.098 0.566 1.00 1.00 H new ATOM 168 N THR A 13 5.624 10.071 0.890 1.00 1.00 N ATOM 169 CA THR A 13 6.481 8.979 0.414 1.00 1.00 C ATOM 170 C THR A 13 5.835 7.606 0.682 1.00 1.00 C ATOM 171 O THR A 13 5.060 7.458 1.635 1.00 1.00 O ATOM 172 CB THR A 13 7.872 9.058 1.082 1.00 1.00 C ATOM 173 OG1 THR A 13 7.715 9.086 2.483 1.00 1.00 O ATOM 174 CG2 THR A 13 8.639 10.317 0.664 1.00 1.00 C ATOM 0 H THR A 13 6.130 10.753 1.454 1.00 1.00 H new ATOM 0 HA THR A 13 6.600 9.090 -0.664 1.00 1.00 H new ATOM 0 HB THR A 13 8.438 8.183 0.763 1.00 1.00 H new ATOM 0 HG1 THR A 13 8.596 9.134 2.910 1.00 1.00 H new ATOM 0 HG21 THR A 13 9.611 10.331 1.157 1.00 1.00 H new ATOM 0 HG22 THR A 13 8.780 10.315 -0.417 1.00 1.00 H new ATOM 0 HG23 THR A 13 8.072 11.202 0.954 1.00 1.00 H new ATOM 182 N PRO A 14 6.143 6.565 -0.123 1.00 1.00 N ATOM 183 CA PRO A 14 5.583 5.224 0.046 1.00 1.00 C ATOM 184 C PRO A 14 6.215 4.480 1.244 1.00 1.00 C ATOM 185 O PRO A 14 6.707 3.362 1.126 1.00 1.00 O ATOM 186 CB PRO A 14 5.763 4.536 -1.315 1.00 1.00 C ATOM 187 CG PRO A 14 6.949 5.248 -1.966 1.00 1.00 C ATOM 188 CD PRO A 14 7.041 6.607 -1.270 1.00 1.00 C ATOM 0 HA PRO A 14 4.525 5.239 0.310 1.00 1.00 H new ATOM 0 HB2 PRO A 14 5.960 3.471 -1.195 1.00 1.00 H new ATOM 0 HB3 PRO A 14 4.865 4.628 -1.925 1.00 1.00 H new ATOM 0 HG2 PRO A 14 7.869 4.677 -1.836 1.00 1.00 H new ATOM 0 HG3 PRO A 14 6.796 5.366 -3.039 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.064 6.807 -0.951 1.00 1.00 H new ATOM 0 HD3 PRO A 14 6.757 7.409 -1.952 1.00 1.00 H new ATOM 196 N GLU A 15 6.188 5.112 2.420 1.00 1.00 N ATOM 197 CA GLU A 15 6.647 4.574 3.704 1.00 1.00 C ATOM 198 C GLU A 15 5.495 3.994 4.543 1.00 1.00 C ATOM 199 O GLU A 15 5.727 3.153 5.409 1.00 1.00 O ATOM 200 CB GLU A 15 7.417 5.672 4.458 1.00 1.00 C ATOM 201 CG GLU A 15 6.551 6.835 4.984 1.00 1.00 C ATOM 202 CD GLU A 15 6.545 6.892 6.516 1.00 1.00 C ATOM 203 OE1 GLU A 15 7.588 7.291 7.083 1.00 1.00 O ATOM 204 OE2 GLU A 15 5.497 6.525 7.096 1.00 1.00 O ATOM 0 H GLU A 15 5.827 6.062 2.507 1.00 1.00 H new ATOM 0 HA GLU A 15 7.316 3.735 3.514 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.936 5.216 5.301 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.181 6.079 3.795 1.00 1.00 H new ATOM 0 HG2 GLU A 15 6.928 7.777 4.587 1.00 1.00 H new ATOM 0 HG3 GLU A 15 5.530 6.721 4.620 1.00 1.00 H new ATOM 211 N GLN A 16 4.254 4.392 4.223 1.00 1.00 N ATOM 212 CA GLN A 16 3.027 3.975 4.902 1.00 1.00 C ATOM 213 C GLN A 16 2.021 3.385 3.913 1.00 1.00 C ATOM 214 O GLN A 16 1.515 2.283 4.118 1.00 1.00 O ATOM 215 CB GLN A 16 2.411 5.168 5.654 1.00 1.00 C ATOM 216 CG GLN A 16 1.519 4.692 6.809 1.00 1.00 C ATOM 217 CD GLN A 16 2.351 4.163 7.974 1.00 1.00 C ATOM 218 OE1 GLN A 16 2.585 2.971 8.115 1.00 1.00 O ATOM 219 NE2 GLN A 16 2.830 5.036 8.837 1.00 1.00 N ATOM 0 H GLN A 16 4.076 5.038 3.454 1.00 1.00 H new ATOM 0 HA GLN A 16 3.281 3.196 5.621 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.205 5.806 6.043 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.824 5.774 4.963 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.894 5.517 7.151 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.848 3.909 6.454 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.634 6.030 8.719 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.396 4.718 9.623 1.00 1.00 H new ATOM 228 N MET A 17 1.768 4.084 2.797 1.00 1.00 N ATOM 229 CA MET A 17 0.889 3.588 1.738 1.00 1.00 C ATOM 230 C MET A 17 1.367 2.248 1.164 1.00 1.00 C ATOM 231 O MET A 17 0.541 1.460 0.724 1.00 1.00 O ATOM 232 CB MET A 17 0.738 4.635 0.619 1.00 1.00 C ATOM 233 CG MET A 17 -0.735 4.972 0.366 1.00 1.00 C ATOM 234 SD MET A 17 -1.730 3.570 -0.209 1.00 1.00 S ATOM 235 CE MET A 17 -3.213 4.439 -0.769 1.00 1.00 C ATOM 0 H MET A 17 2.166 5.004 2.607 1.00 1.00 H new ATOM 0 HA MET A 17 -0.087 3.414 2.190 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.279 5.541 0.891 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.190 4.257 -0.298 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.171 5.359 1.287 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.792 5.771 -0.374 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.933 3.718 -1.156 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.655 4.980 0.067 1.00 1.00 H new ATOM 0 HE3 MET A 17 -2.946 5.143 -1.557 1.00 1.00 H new ATOM 245 N ALA A 18 2.669 1.942 1.249 1.00 1.00 N ATOM 246 CA ALA A 18 3.233 0.647 0.872 1.00 1.00 C ATOM 247 C ALA A 18 2.542 -0.543 1.568 1.00 1.00 C ATOM 248 O ALA A 18 2.443 -1.617 0.979 1.00 1.00 O ATOM 249 CB ALA A 18 4.736 0.677 1.169 1.00 1.00 C ATOM 0 H ALA A 18 3.369 2.602 1.588 1.00 1.00 H new ATOM 0 HA ALA A 18 3.060 0.489 -0.193 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.180 -0.280 0.896 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.205 1.473 0.591 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.893 0.859 2.232 1.00 1.00 H new ATOM 255 N GLN A 19 2.016 -0.348 2.787 1.00 1.00 N ATOM 256 CA GLN A 19 1.234 -1.347 3.518 1.00 1.00 C ATOM 257 C GLN A 19 -0.175 -1.505 2.923 1.00 1.00 C ATOM 258 O GLN A 19 -0.542 -2.591 2.484 1.00 1.00 O ATOM 259 CB GLN A 19 1.195 -0.966 5.014 1.00 1.00 C ATOM 260 CG GLN A 19 1.959 -1.956 5.908 1.00 1.00 C ATOM 261 CD GLN A 19 1.015 -2.914 6.632 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.797 -4.049 6.235 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.427 -2.463 7.724 1.00 1.00 N ATOM 0 H GLN A 19 2.127 0.527 3.299 1.00 1.00 H new ATOM 0 HA GLN A 19 1.714 -2.321 3.421 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.619 0.030 5.140 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.157 -0.915 5.343 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.660 -2.528 5.300 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.548 -1.404 6.640 1.00 1.00 H new ATOM 0 HE21 GLN A 19 0.614 -1.514 8.049 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.214 -3.063 8.243 1.00 1.00 H new ATOM 272 N TYR A 20 -0.957 -0.420 2.868 1.00 1.00 N ATOM 273 CA TYR A 20 -2.304 -0.401 2.277 1.00 1.00 C ATOM 274 C TYR A 20 -2.317 -0.866 0.808 1.00 1.00 C ATOM 275 O TYR A 20 -3.183 -1.637 0.398 1.00 1.00 O ATOM 276 CB TYR A 20 -2.881 1.018 2.395 1.00 1.00 C ATOM 277 CG TYR A 20 -3.803 1.236 3.580 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.309 1.174 4.899 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.168 1.510 3.355 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.177 1.390 5.987 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.040 1.721 4.440 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.543 1.658 5.761 1.00 1.00 C ATOM 283 OH TYR A 20 -6.379 1.829 6.820 1.00 1.00 O ATOM 0 H TYR A 20 -0.668 0.485 3.239 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.922 -1.109 2.829 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.055 1.726 2.461 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.427 1.250 1.481 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.265 0.961 5.075 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.547 1.558 2.345 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -3.796 1.350 6.997 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.085 1.930 4.263 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.286 2.007 6.495 1.00 1.00 H new ATOM 293 N ALA A 21 -1.334 -0.437 0.013 1.00 1.00 N ATOM 294 CA ALA A 21 -1.142 -0.870 -1.371 1.00 1.00 C ATOM 295 C ALA A 21 -0.902 -2.383 -1.465 1.00 1.00 C ATOM 296 O ALA A 21 -1.549 -3.066 -2.265 1.00 1.00 O ATOM 297 CB ALA A 21 0.026 -0.082 -1.970 1.00 1.00 C ATOM 0 H ALA A 21 -0.634 0.237 0.322 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.050 -0.668 -1.940 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.183 -0.393 -3.003 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.202 0.984 -1.942 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.930 -0.275 -1.392 1.00 1.00 H new ATOM 303 N ALA A 22 -0.021 -2.922 -0.607 1.00 1.00 N ATOM 304 CA ALA A 22 0.184 -4.361 -0.486 1.00 1.00 C ATOM 305 C ALA A 22 -1.090 -5.109 -0.058 1.00 1.00 C ATOM 306 O ALA A 22 -1.190 -6.300 -0.342 1.00 1.00 O ATOM 307 CB ALA A 22 1.341 -4.638 0.483 1.00 1.00 C ATOM 0 H ALA A 22 0.564 -2.368 0.018 1.00 1.00 H new ATOM 0 HA ALA A 22 0.441 -4.743 -1.474 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.492 -5.714 0.571 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.252 -4.174 0.104 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.103 -4.223 1.462 1.00 1.00 H new ATOM 313 N GLU A 23 -2.066 -4.427 0.563 1.00 1.00 N ATOM 314 CA GLU A 23 -3.393 -4.954 0.885 1.00 1.00 C ATOM 315 C GLU A 23 -4.296 -5.014 -0.358 1.00 1.00 C ATOM 316 O GLU A 23 -4.881 -6.062 -0.635 1.00 1.00 O ATOM 317 CB GLU A 23 -4.072 -4.127 1.996 1.00 1.00 C ATOM 318 CG GLU A 23 -4.796 -5.061 2.978 1.00 1.00 C ATOM 319 CD GLU A 23 -5.954 -4.389 3.727 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.934 -4.008 3.050 1.00 1.00 O ATOM 321 OE2 GLU A 23 -5.879 -4.325 4.977 1.00 1.00 O ATOM 0 H GLU A 23 -1.944 -3.460 0.863 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.250 -5.971 1.251 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.327 -3.535 2.527 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.782 -3.426 1.557 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.180 -5.922 2.431 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.076 -5.439 3.704 1.00 1.00 H new ATOM 328 N LEU A 24 -4.378 -3.925 -1.141 1.00 1.00 N ATOM 329 CA LEU A 24 -5.187 -3.870 -2.367 1.00 1.00 C ATOM 330 C LEU A 24 -4.841 -4.996 -3.344 1.00 1.00 C ATOM 331 O LEU A 24 -5.743 -5.609 -3.911 1.00 1.00 O ATOM 332 CB LEU A 24 -5.040 -2.514 -3.084 1.00 1.00 C ATOM 333 CG LEU A 24 -6.354 -1.712 -3.109 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.568 -0.995 -1.775 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.361 -0.706 -4.271 1.00 1.00 C ATOM 0 H LEU A 24 -3.883 -3.056 -0.939 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.221 -3.997 -2.047 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.269 -1.926 -2.586 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.702 -2.683 -4.106 1.00 1.00 H new ATOM 0 HG LEU A 24 -7.176 -2.411 -3.263 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.501 -0.433 -1.810 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.616 -1.729 -0.971 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.739 -0.311 -1.592 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.300 -0.152 -4.267 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -5.529 -0.011 -4.156 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.259 -1.240 -5.216 1.00 1.00 H new ATOM 347 N ARG A 25 -3.545 -5.309 -3.502 1.00 1.00 N ATOM 348 CA ARG A 25 -3.077 -6.471 -4.273 1.00 1.00 C ATOM 349 C ARG A 25 -3.813 -7.760 -3.879 1.00 1.00 C ATOM 350 O ARG A 25 -4.166 -8.564 -4.743 1.00 1.00 O ATOM 351 CB ARG A 25 -1.552 -6.609 -4.101 1.00 1.00 C ATOM 352 CG ARG A 25 -1.037 -7.970 -4.601 1.00 1.00 C ATOM 353 CD ARG A 25 0.488 -8.115 -4.508 1.00 1.00 C ATOM 354 NE ARG A 25 0.873 -9.275 -3.680 1.00 1.00 N ATOM 355 CZ ARG A 25 0.737 -10.561 -3.989 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.256 -10.955 -5.146 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.077 -11.488 -3.125 1.00 1.00 N ATOM 0 H ARG A 25 -2.788 -4.759 -3.096 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.304 -6.307 -5.326 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.052 -5.809 -4.647 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.293 -6.487 -3.049 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.506 -8.764 -4.020 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.345 -8.109 -5.637 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.905 -8.227 -5.509 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.915 -7.206 -4.084 1.00 1.00 H new ATOM 0 HE ARG A 25 1.289 -9.067 -2.772 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -0.027 -10.265 -5.842 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.166 -11.951 -5.348 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.447 -11.223 -2.212 1.00 1.00 H new ATOM 0 HH22 ARG A 25 0.971 -12.473 -3.366 1.00 1.00 H new ATOM 371 N ARG A 26 -4.009 -7.972 -2.574 1.00 1.00 N ATOM 372 CA ARG A 26 -4.674 -9.153 -2.007 1.00 1.00 C ATOM 373 C ARG A 26 -6.176 -9.038 -2.215 1.00 1.00 C ATOM 374 O ARG A 26 -6.804 -9.982 -2.693 1.00 1.00 O ATOM 375 CB ARG A 26 -4.356 -9.331 -0.509 1.00 1.00 C ATOM 376 CG ARG A 26 -2.968 -8.807 -0.122 1.00 1.00 C ATOM 377 CD ARG A 26 -2.392 -9.416 1.159 1.00 1.00 C ATOM 378 NE ARG A 26 -1.092 -10.064 0.893 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.894 -11.237 0.303 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.904 -11.978 -0.092 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.325 -11.694 0.114 1.00 1.00 N ATOM 0 H ARG A 26 -3.702 -7.310 -1.862 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.295 -10.034 -2.525 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.111 -8.812 0.081 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.423 -10.388 -0.253 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.278 -9.002 -0.943 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.023 -7.725 -0.002 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.268 -8.639 1.913 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.091 -10.147 1.566 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.259 -9.558 1.194 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.861 -11.655 0.053 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.732 -12.876 -0.543 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.128 -11.146 0.422 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.467 -12.596 -0.340 1.00 1.00 H new ATOM 395 N TYR A 27 -6.715 -7.852 -1.909 1.00 1.00 N ATOM 396 CA TYR A 27 -8.114 -7.496 -2.102 1.00 1.00 C ATOM 397 C TYR A 27 -8.567 -7.785 -3.533 1.00 1.00 C ATOM 398 O TYR A 27 -9.618 -8.374 -3.715 1.00 1.00 O ATOM 399 CB TYR A 27 -8.339 -6.023 -1.730 1.00 1.00 C ATOM 400 CG TYR A 27 -9.742 -5.726 -1.235 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.192 -6.307 -0.032 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.581 -4.851 -1.952 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.476 -6.010 0.464 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.863 -4.544 -1.456 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.309 -5.115 -0.247 1.00 1.00 C ATOM 406 OH TYR A 27 -13.525 -4.756 0.247 1.00 1.00 O ATOM 0 H TYR A 27 -6.166 -7.092 -1.507 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.723 -8.114 -1.442 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.623 -5.739 -0.958 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.132 -5.402 -2.601 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.549 -6.983 0.512 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.242 -4.416 -2.881 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.822 -6.463 1.381 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.505 -3.870 -2.003 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.959 -4.134 -0.373 1.00 1.00 H new ATOM 416 N ILE A 28 -7.744 -7.464 -4.538 1.00 1.00 N ATOM 417 CA ILE A 28 -7.971 -7.761 -5.956 1.00 1.00 C ATOM 418 C ILE A 28 -8.213 -9.254 -6.204 1.00 1.00 C ATOM 419 O ILE A 28 -9.245 -9.609 -6.776 1.00 1.00 O ATOM 420 CB ILE A 28 -6.790 -7.213 -6.789 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.954 -5.691 -6.986 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.671 -7.934 -8.142 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.645 -5.002 -7.396 1.00 1.00 C ATOM 0 H ILE A 28 -6.866 -6.970 -4.378 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.885 -7.260 -6.276 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.866 -7.403 -6.243 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.711 -5.507 -7.748 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.319 -5.246 -6.060 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.830 -7.523 -8.701 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.509 -8.999 -7.974 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.589 -7.792 -8.712 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.820 -3.933 -7.521 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.893 -5.159 -6.622 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.291 -5.424 -8.337 1.00 1.00 H new ATOM 435 N ASN A 29 -7.281 -10.124 -5.790 1.00 1.00 N ATOM 436 CA ASN A 29 -7.437 -11.578 -5.916 1.00 1.00 C ATOM 437 C ASN A 29 -8.699 -12.054 -5.168 1.00 1.00 C ATOM 438 O ASN A 29 -9.452 -12.882 -5.671 1.00 1.00 O ATOM 439 CB ASN A 29 -6.144 -12.249 -5.409 1.00 1.00 C ATOM 440 CG ASN A 29 -5.989 -13.701 -5.853 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.879 -14.529 -5.758 1.00 1.00 O ATOM 442 ND2 ASN A 29 -4.825 -14.079 -6.336 1.00 1.00 N ATOM 0 H ASN A 29 -6.401 -9.840 -5.360 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.583 -11.864 -6.958 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.286 -11.677 -5.763 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.127 -12.208 -4.320 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -4.682 -15.048 -6.622 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.066 -13.403 -6.425 1.00 1.00 H new ATOM 449 N MET A 30 -8.984 -11.438 -4.015 1.00 1.00 N ATOM 450 CA MET A 30 -10.185 -11.650 -3.199 1.00 1.00 C ATOM 451 C MET A 30 -11.476 -11.039 -3.771 1.00 1.00 C ATOM 452 O MET A 30 -12.555 -11.330 -3.257 1.00 1.00 O ATOM 453 CB MET A 30 -9.900 -11.102 -1.794 1.00 1.00 C ATOM 454 CG MET A 30 -9.138 -12.140 -0.963 1.00 1.00 C ATOM 455 SD MET A 30 -10.203 -13.022 0.209 1.00 1.00 S ATOM 456 CE MET A 30 -10.176 -11.799 1.550 1.00 1.00 C ATOM 0 H MET A 30 -8.355 -10.747 -3.607 1.00 1.00 H new ATOM 0 HA MET A 30 -10.382 -12.722 -3.184 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.317 -10.184 -1.866 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.837 -10.846 -1.299 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.668 -12.860 -1.632 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.337 -11.643 -0.416 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.783 -12.158 2.382 1.00 1.00 H new ATOM 0 HE2 MET A 30 -9.150 -11.651 1.887 1.00 1.00 H new ATOM 0 HE3 MET A 30 -10.579 -10.853 1.188 1.00 1.00 H new ATOM 466 N LEU A 31 -11.385 -10.248 -4.844 1.00 1.00 N ATOM 467 CA LEU A 31 -12.511 -9.626 -5.541 1.00 1.00 C ATOM 468 C LEU A 31 -12.669 -10.176 -6.962 1.00 1.00 C ATOM 469 O LEU A 31 -13.564 -9.744 -7.685 1.00 1.00 O ATOM 470 CB LEU A 31 -12.336 -8.089 -5.526 1.00 1.00 C ATOM 471 CG LEU A 31 -13.671 -7.339 -5.327 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.585 -6.393 -4.118 1.00 1.00 C ATOM 473 CD2 LEU A 31 -14.114 -6.560 -6.574 1.00 1.00 C ATOM 0 H LEU A 31 -10.487 -10.015 -5.267 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.435 -9.874 -5.018 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -11.647 -7.814 -4.728 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.881 -7.770 -6.464 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.428 -8.101 -5.142 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.535 -5.874 -3.994 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.367 -6.970 -3.219 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -12.792 -5.664 -4.282 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -15.058 -6.055 -6.371 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -13.355 -5.821 -6.830 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -14.244 -7.251 -7.407 1.00 1.00 H new ATOM 485 N THR A 32 -11.789 -11.106 -7.367 1.00 1.00 N ATOM 486 CA THR A 32 -11.754 -11.735 -8.695 1.00 1.00 C ATOM 487 C THR A 32 -11.670 -10.686 -9.821 1.00 1.00 C ATOM 488 O THR A 32 -12.024 -10.952 -10.967 1.00 1.00 O ATOM 489 CB THR A 32 -12.922 -12.741 -8.816 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.945 -13.555 -7.661 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.806 -13.735 -9.973 1.00 1.00 C ATOM 0 H THR A 32 -11.053 -11.454 -6.752 1.00 1.00 H new ATOM 0 HA THR A 32 -10.838 -12.314 -8.815 1.00 1.00 H new ATOM 0 HB THR A 32 -13.804 -12.119 -8.967 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.684 -14.196 -7.727 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.672 -14.397 -9.972 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.765 -13.191 -10.917 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.898 -14.326 -9.855 1.00 1.00 H new ATOM 499 N ARG A 33 -11.177 -9.478 -9.496 1.00 1.00 N ATOM 500 CA ARG A 33 -11.148 -8.315 -10.385 1.00 1.00 C ATOM 501 C ARG A 33 -9.722 -7.771 -10.514 1.00 1.00 C ATOM 502 O ARG A 33 -9.365 -6.809 -9.821 1.00 1.00 O ATOM 503 CB ARG A 33 -12.143 -7.245 -9.916 1.00 1.00 C ATOM 504 CG ARG A 33 -12.336 -6.194 -11.027 1.00 1.00 C ATOM 505 CD ARG A 33 -12.283 -4.764 -10.491 1.00 1.00 C ATOM 506 NE ARG A 33 -10.941 -4.438 -9.974 1.00 1.00 N ATOM 507 CZ ARG A 33 -10.629 -3.457 -9.142 1.00 1.00 C ATOM 508 NH1 ARG A 33 -11.547 -2.647 -8.666 1.00 1.00 N ATOM 509 NH2 ARG A 33 -9.387 -3.280 -8.762 1.00 1.00 N ATOM 0 H ARG A 33 -10.777 -9.284 -8.578 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.464 -8.625 -11.381 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.099 -7.707 -9.669 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -11.776 -6.766 -9.008 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -11.563 -6.324 -11.785 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -13.295 -6.360 -11.518 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -12.550 -4.065 -11.284 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -13.021 -4.643 -9.698 1.00 1.00 H new ATOM 0 HE ARG A 33 -10.173 -5.030 -10.291 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -12.523 -2.767 -8.936 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -11.284 -1.898 -8.026 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.655 -3.900 -9.108 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -9.153 -2.522 -8.121 1.00 1.00 H new ATOM 523 N PRO A 34 -8.903 -8.360 -11.406 1.00 1.00 N ATOM 524 CA PRO A 34 -7.536 -7.920 -11.617 1.00 1.00 C ATOM 525 C PRO A 34 -7.487 -6.479 -12.141 1.00 1.00 C ATOM 526 O PRO A 34 -8.479 -5.929 -12.625 1.00 1.00 O ATOM 527 CB PRO A 34 -6.893 -8.955 -12.544 1.00 1.00 C ATOM 528 CG PRO A 34 -8.056 -9.677 -13.228 1.00 1.00 C ATOM 529 CD PRO A 34 -9.293 -9.357 -12.393 1.00 1.00 C ATOM 0 HA PRO A 34 -6.968 -7.874 -10.688 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.245 -8.475 -13.277 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.275 -9.654 -11.981 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -8.179 -9.335 -14.256 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -7.879 -10.752 -13.269 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -10.096 -8.978 -13.025 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -9.669 -10.255 -11.904 1.00 1.00 H new ATOM 537 N ARG A 35 -6.313 -5.853 -12.013 1.00 1.00 N ATOM 538 CA ARG A 35 -6.041 -4.519 -12.557 1.00 1.00 C ATOM 539 C ARG A 35 -6.301 -4.505 -14.067 1.00 1.00 C ATOM 540 O ARG A 35 -5.775 -5.339 -14.805 1.00 1.00 O ATOM 541 CB ARG A 35 -4.613 -4.069 -12.196 1.00 1.00 C ATOM 542 CG ARG A 35 -3.528 -4.910 -12.892 1.00 1.00 C ATOM 543 CD ARG A 35 -2.199 -4.899 -12.129 1.00 1.00 C ATOM 544 NE ARG A 35 -1.306 -5.975 -12.602 1.00 1.00 N ATOM 545 CZ ARG A 35 -1.426 -7.275 -12.343 1.00 1.00 C ATOM 546 NH1 ARG A 35 -2.337 -7.739 -11.519 1.00 1.00 N ATOM 547 NH2 ARG A 35 -0.632 -8.148 -12.918 1.00 1.00 N ATOM 0 H ARG A 35 -5.517 -6.262 -11.524 1.00 1.00 H new ATOM 0 HA ARG A 35 -6.720 -3.796 -12.106 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -4.487 -3.022 -12.471 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -4.479 -4.133 -11.116 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -3.878 -5.938 -12.992 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -3.368 -4.528 -13.900 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -1.710 -3.933 -12.258 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -2.387 -5.021 -11.062 1.00 1.00 H new ATOM 0 HE ARG A 35 -0.518 -5.694 -13.186 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -2.980 -7.097 -11.055 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -2.402 -8.742 -11.343 1.00 1.00 H new ATOM 0 HH21 ARG A 35 0.086 -7.832 -13.570 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -0.733 -9.142 -12.712 1.00 1.00 H new ATOM 561 N TYR A 36 -7.136 -3.566 -14.505 1.00 1.00 N ATOM 562 CA TYR A 36 -7.536 -3.420 -15.898 1.00 1.00 C ATOM 563 C TYR A 36 -6.341 -3.037 -16.788 1.00 1.00 C ATOM 564 O TYR A 36 -5.849 -1.917 -16.778 1.00 1.00 O ATOM 565 CB TYR A 36 -8.684 -2.404 -15.972 1.00 1.00 C ATOM 566 CG TYR A 36 -9.615 -2.628 -17.144 1.00 1.00 C ATOM 567 CD1 TYR A 36 -10.436 -3.773 -17.165 1.00 1.00 C ATOM 568 CD2 TYR A 36 -9.682 -1.690 -18.193 1.00 1.00 C ATOM 569 CE1 TYR A 36 -11.328 -3.986 -18.233 1.00 1.00 C ATOM 570 CE2 TYR A 36 -10.581 -1.893 -19.256 1.00 1.00 C ATOM 571 CZ TYR A 36 -11.404 -3.039 -19.278 1.00 1.00 C ATOM 572 OH TYR A 36 -12.270 -3.219 -20.310 1.00 1.00 O ATOM 0 H TYR A 36 -7.560 -2.873 -13.888 1.00 1.00 H new ATOM 0 HA TYR A 36 -7.893 -4.374 -16.286 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -9.259 -2.450 -15.047 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -8.266 -1.400 -16.037 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -10.381 -4.490 -16.359 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -9.045 -0.818 -18.181 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -11.951 -4.868 -18.253 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -10.641 -1.171 -20.056 1.00 1.00 H new ATOM 0 HH TYR A 36 -12.190 -2.471 -20.938 1.00 1.00 H new HETATM 582 N NH2 A 37 -5.806 -3.963 -17.564 1.00 1.00 N TER 585 NH2 A 37