USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 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+ -127:sc= -0.345 (180deg=-2.18!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0251 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 17 MET CE :methyl 170:sc= 0 (180deg=-0.103) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.777 K(o=-0.78,f=-6!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 55:sc= 0.0548 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -25.634 32.638 -0.310 1.00 0.00 N ATOM 2 CA ALA A 1 -24.289 32.948 -0.861 1.00 0.00 C ATOM 3 C ALA A 1 -23.384 31.720 -0.864 1.00 0.00 C ATOM 4 O ALA A 1 -22.950 31.350 -1.953 1.00 0.00 O ATOM 5 CB ALA A 1 -23.633 34.160 -0.176 1.00 0.00 C ATOM 0 H1 ALA A 1 -26.364 32.942 -0.985 1.00 0.00 H new ATOM 0 H2 ALA A 1 -25.716 31.614 -0.149 1.00 0.00 H new ATOM 0 H3 ALA A 1 -25.765 33.141 0.591 1.00 0.00 H new ATOM 0 HA ALA A 1 -24.435 33.237 -1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -22.653 34.341 -0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -24.261 35.040 -0.314 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -23.519 33.958 0.889 1.00 0.00 H new ATOM 13 N PRO A 2 -23.077 31.092 0.292 1.00 0.00 N ATOM 14 CA PRO A 2 -22.320 29.846 0.307 1.00 0.00 C ATOM 15 C PRO A 2 -23.149 28.685 -0.261 1.00 0.00 C ATOM 16 O PRO A 2 -24.354 28.818 -0.488 1.00 0.00 O ATOM 17 CB PRO A 2 -21.911 29.624 1.766 1.00 0.00 C ATOM 18 CG PRO A 2 -22.896 30.442 2.602 1.00 0.00 C ATOM 19 CD PRO A 2 -23.546 31.418 1.631 1.00 0.00 C ATOM 0 HA PRO A 2 -21.438 29.898 -0.331 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -21.958 28.567 2.029 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -20.886 29.950 1.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.642 29.799 3.069 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.383 30.971 3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.632 31.343 1.684 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -23.284 32.444 1.888 1.00 0.00 H new ATOM 27 N LEU A 3 -22.480 27.551 -0.509 1.00 0.00 N ATOM 28 CA LEU A 3 -23.115 26.314 -0.955 1.00 0.00 C ATOM 29 C LEU A 3 -23.660 25.532 0.250 1.00 0.00 C ATOM 30 O LEU A 3 -22.956 25.351 1.242 1.00 0.00 O ATOM 31 CB LEU A 3 -22.098 25.489 -1.776 1.00 0.00 C ATOM 32 CG LEU A 3 -22.557 25.265 -3.231 1.00 0.00 C ATOM 33 CD1 LEU A 3 -22.618 26.573 -4.040 1.00 0.00 C ATOM 34 CD2 LEU A 3 -21.646 24.255 -3.948 1.00 0.00 C ATOM 0 H LEU A 3 -21.469 27.471 -0.403 1.00 0.00 H new ATOM 0 HA LEU A 3 -23.965 26.539 -1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -21.136 26.001 -1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -21.945 24.523 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 3 -23.568 24.863 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -22.947 26.357 -5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -23.322 27.260 -3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -21.629 27.030 -4.068 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.992 24.116 -4.972 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -20.623 24.631 -3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.676 23.301 -3.422 1.00 0.00 H new ATOM 46 N GLU A 4 -24.908 25.064 0.141 1.00 0.00 N ATOM 47 CA GLU A 4 -25.548 24.185 1.130 1.00 0.00 C ATOM 48 C GLU A 4 -24.888 22.794 1.194 1.00 0.00 C ATOM 49 O GLU A 4 -24.513 22.372 2.291 1.00 0.00 O ATOM 50 CB GLU A 4 -27.061 24.030 0.847 1.00 0.00 C ATOM 51 CG GLU A 4 -27.968 24.688 1.897 1.00 0.00 C ATOM 52 CD GLU A 4 -28.446 26.067 1.437 1.00 0.00 C ATOM 53 OE1 GLU A 4 -27.654 27.029 1.563 1.00 0.00 O ATOM 54 OE2 GLU A 4 -29.591 26.142 0.940 1.00 0.00 O ATOM 0 H GLU A 4 -25.513 25.288 -0.649 1.00 0.00 H new ATOM 0 HA GLU A 4 -25.412 24.666 2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -27.283 24.461 -0.129 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -27.302 22.968 0.789 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -28.829 24.048 2.088 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -27.427 24.784 2.838 1.00 0.00 H new ATOM 61 N PRO A 5 -24.779 22.042 0.075 1.00 0.00 N ATOM 62 CA PRO A 5 -24.115 20.753 0.092 1.00 0.00 C ATOM 63 C PRO A 5 -22.599 20.917 0.223 1.00 0.00 C ATOM 64 O PRO A 5 -22.025 21.979 -0.037 1.00 0.00 O ATOM 65 CB PRO A 5 -24.510 20.048 -1.208 1.00 0.00 C ATOM 66 CG PRO A 5 -24.957 21.161 -2.157 1.00 0.00 C ATOM 67 CD PRO A 5 -25.201 22.387 -1.279 1.00 0.00 C ATOM 0 HA PRO A 5 -24.420 20.158 0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -23.670 19.492 -1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -25.313 19.331 -1.037 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -24.193 21.364 -2.908 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -25.863 20.877 -2.692 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -24.639 23.244 -1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -26.254 22.667 -1.294 1.00 0.00 H new ATOM 75 N VAL A 6 -21.937 19.814 0.597 1.00 0.00 N ATOM 76 CA VAL A 6 -20.480 19.724 0.672 1.00 0.00 C ATOM 77 C VAL A 6 -19.837 19.873 -0.716 1.00 0.00 C ATOM 78 O VAL A 6 -20.511 19.945 -1.747 1.00 0.00 O ATOM 79 CB VAL A 6 -20.036 18.413 1.360 1.00 0.00 C ATOM 80 CG1 VAL A 6 -20.705 18.212 2.736 1.00 0.00 C ATOM 81 CG2 VAL A 6 -20.266 17.184 0.466 1.00 0.00 C ATOM 0 H VAL A 6 -22.409 18.949 0.859 1.00 0.00 H new ATOM 0 HA VAL A 6 -20.129 20.554 1.285 1.00 0.00 H new ATOM 0 HB VAL A 6 -18.963 18.514 1.526 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -20.359 17.277 3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -20.442 19.041 3.393 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -21.787 18.176 2.613 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -19.939 16.286 0.991 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -21.327 17.100 0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.695 17.293 -0.456 1.00 0.00 H new ATOM 91 N TYR A 7 -18.513 19.883 -0.745 1.00 0.00 N ATOM 92 CA TYR A 7 -17.716 20.011 -1.962 1.00 0.00 C ATOM 93 C TYR A 7 -17.370 18.635 -2.568 1.00 0.00 C ATOM 94 O TYR A 7 -17.269 17.652 -1.834 1.00 0.00 O ATOM 95 CB TYR A 7 -16.465 20.819 -1.601 1.00 0.00 C ATOM 96 CG TYR A 7 -15.737 20.346 -0.350 1.00 0.00 C ATOM 97 CD1 TYR A 7 -14.846 19.252 -0.419 1.00 0.00 C ATOM 98 CD2 TYR A 7 -15.957 20.975 0.889 1.00 0.00 C ATOM 99 CE1 TYR A 7 -14.130 18.828 0.713 1.00 0.00 C ATOM 100 CE2 TYR A 7 -15.271 20.542 2.037 1.00 0.00 C ATOM 101 CZ TYR A 7 -14.333 19.489 1.947 1.00 0.00 C ATOM 102 OH TYR A 7 -13.612 19.117 3.041 1.00 0.00 O ATOM 0 H TYR A 7 -17.945 19.800 0.098 1.00 0.00 H new ATOM 0 HA TYR A 7 -18.283 20.529 -2.736 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -15.772 20.785 -2.442 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -16.750 21.862 -1.466 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -14.713 18.733 -1.357 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -16.657 21.795 0.959 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -13.432 18.007 0.642 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -15.461 21.015 2.989 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.871 19.671 3.807 1.00 0.00 H new ATOM 112 N PRO A 8 -17.125 18.550 -3.894 1.00 0.00 N ATOM 113 CA PRO A 8 -16.646 17.329 -4.538 1.00 0.00 C ATOM 114 C PRO A 8 -15.163 17.032 -4.242 1.00 0.00 C ATOM 115 O PRO A 8 -14.704 15.917 -4.467 1.00 0.00 O ATOM 116 CB PRO A 8 -16.890 17.526 -6.038 1.00 0.00 C ATOM 117 CG PRO A 8 -16.994 19.042 -6.238 1.00 0.00 C ATOM 118 CD PRO A 8 -17.279 19.631 -4.857 1.00 0.00 C ATOM 0 HA PRO A 8 -17.180 16.462 -4.149 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -16.074 17.107 -6.627 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.804 17.024 -6.357 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -16.069 19.445 -6.651 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -17.791 19.289 -6.940 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -16.590 20.446 -4.636 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.286 20.045 -4.815 1.00 0.00 H new ATOM 126 N GLY A 9 -14.425 18.017 -3.718 1.00 0.00 N ATOM 127 CA GLY A 9 -13.020 17.905 -3.346 1.00 0.00 C ATOM 128 C GLY A 9 -12.125 18.350 -4.494 1.00 0.00 C ATOM 129 O GLY A 9 -11.802 17.559 -5.379 1.00 0.00 O ATOM 0 H GLY A 9 -14.808 18.945 -3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.822 18.516 -2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.790 16.874 -3.077 1.00 0.00 H new ATOM 133 N ASP A 10 -11.721 19.620 -4.475 1.00 0.00 N ATOM 134 CA ASP A 10 -10.791 20.194 -5.435 1.00 0.00 C ATOM 135 C ASP A 10 -9.450 20.416 -4.764 1.00 0.00 C ATOM 136 O ASP A 10 -9.392 20.757 -3.583 1.00 0.00 O ATOM 137 CB ASP A 10 -11.351 21.517 -5.980 1.00 0.00 C ATOM 138 CG ASP A 10 -11.335 22.652 -4.944 1.00 0.00 C ATOM 139 OD1 ASP A 10 -12.161 22.590 -4.009 1.00 0.00 O ATOM 140 OD2 ASP A 10 -10.515 23.581 -5.116 1.00 0.00 O ATOM 0 H ASP A 10 -12.041 20.289 -3.775 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.658 19.508 -6.272 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.769 21.820 -6.850 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.374 21.358 -6.320 1.00 0.00 H new ATOM 145 N ASN A 11 -8.374 20.254 -5.545 1.00 0.00 N ATOM 146 CA ASN A 11 -6.999 20.350 -5.087 1.00 0.00 C ATOM 147 C ASN A 11 -6.666 19.210 -4.101 1.00 0.00 C ATOM 148 O ASN A 11 -7.300 19.029 -3.057 1.00 0.00 O ATOM 149 CB ASN A 11 -6.720 21.769 -4.546 1.00 0.00 C ATOM 150 CG ASN A 11 -5.380 22.302 -5.013 1.00 0.00 C ATOM 151 OD1 ASN A 11 -4.332 21.945 -4.514 1.00 0.00 O ATOM 152 ND2 ASN A 11 -5.378 23.151 -6.022 1.00 0.00 N ATOM 0 H ASN A 11 -8.448 20.047 -6.541 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.315 20.208 -5.924 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.512 22.443 -4.872 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.744 21.753 -3.456 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.495 23.509 -6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.260 23.449 -6.439 1.00 0.00 H new ATOM 159 N ALA A 12 -5.687 18.378 -4.466 1.00 0.00 N ATOM 160 CA ALA A 12 -5.153 17.388 -3.536 1.00 0.00 C ATOM 161 C ALA A 12 -4.448 18.073 -2.341 1.00 0.00 C ATOM 162 O ALA A 12 -4.562 19.280 -2.113 1.00 0.00 O ATOM 163 CB ALA A 12 -4.269 16.378 -4.287 1.00 0.00 C ATOM 0 H ALA A 12 -5.254 18.372 -5.389 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.972 16.816 -3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.876 15.644 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.862 15.870 -5.047 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.441 16.903 -4.764 1.00 0.00 H new ATOM 169 N THR A 13 -3.751 17.293 -1.526 1.00 0.00 N ATOM 170 CA THR A 13 -3.128 17.775 -0.291 1.00 0.00 C ATOM 171 C THR A 13 -1.740 17.129 -0.116 1.00 0.00 C ATOM 172 O THR A 13 -1.553 15.970 -0.507 1.00 0.00 O ATOM 173 CB THR A 13 -4.095 17.602 0.912 1.00 0.00 C ATOM 174 OG1 THR A 13 -3.429 17.542 2.155 1.00 0.00 O ATOM 175 CG2 THR A 13 -5.038 16.398 0.837 1.00 0.00 C ATOM 0 H THR A 13 -3.598 16.300 -1.701 1.00 0.00 H new ATOM 0 HA THR A 13 -2.944 18.848 -0.347 1.00 0.00 H new ATOM 0 HB THR A 13 -4.699 18.507 0.840 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.087 17.435 2.874 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.668 16.373 1.726 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.666 16.482 -0.050 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.453 15.480 0.781 1.00 0.00 H new ATOM 183 N PRO A 14 -0.761 17.876 0.426 1.00 0.00 N ATOM 184 CA PRO A 14 0.572 17.343 0.667 1.00 0.00 C ATOM 185 C PRO A 14 0.527 16.279 1.768 1.00 0.00 C ATOM 186 O PRO A 14 -0.375 16.287 2.607 1.00 0.00 O ATOM 187 CB PRO A 14 1.447 18.544 1.039 1.00 0.00 C ATOM 188 CG PRO A 14 0.475 19.620 1.523 1.00 0.00 C ATOM 189 CD PRO A 14 -0.887 19.230 0.953 1.00 0.00 C ATOM 0 HA PRO A 14 0.983 16.842 -0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.163 18.282 1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.022 18.892 0.181 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.447 19.662 2.612 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.778 20.607 1.174 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.654 19.272 1.726 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.188 19.923 0.167 1.00 0.00 H new ATOM 197 N GLU A 15 1.469 15.326 1.736 1.00 0.00 N ATOM 198 CA GLU A 15 1.516 14.135 2.601 1.00 0.00 C ATOM 199 C GLU A 15 0.303 13.176 2.457 1.00 0.00 C ATOM 200 O GLU A 15 0.360 12.026 2.893 1.00 0.00 O ATOM 201 CB GLU A 15 1.879 14.585 4.041 1.00 0.00 C ATOM 202 CG GLU A 15 1.622 13.505 5.095 1.00 0.00 C ATOM 203 CD GLU A 15 2.360 13.682 6.427 1.00 0.00 C ATOM 204 OE1 GLU A 15 1.991 14.603 7.190 1.00 0.00 O ATOM 205 OE2 GLU A 15 3.209 12.791 6.702 1.00 0.00 O ATOM 0 H GLU A 15 2.251 15.364 1.082 1.00 0.00 H new ATOM 0 HA GLU A 15 2.312 13.473 2.260 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.931 14.870 4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.301 15.474 4.293 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.551 13.469 5.297 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.900 12.539 4.673 1.00 0.00 H new ATOM 212 N GLN A 16 -0.740 13.569 1.723 1.00 0.00 N ATOM 213 CA GLN A 16 -1.929 12.756 1.472 1.00 0.00 C ATOM 214 C GLN A 16 -1.849 12.022 0.125 1.00 0.00 C ATOM 215 O GLN A 16 -2.332 10.899 0.009 1.00 0.00 O ATOM 216 CB GLN A 16 -3.137 13.685 1.566 1.00 0.00 C ATOM 217 CG GLN A 16 -4.478 13.025 1.207 1.00 0.00 C ATOM 218 CD GLN A 16 -4.822 11.817 2.070 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.404 11.679 3.208 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.625 10.908 1.554 1.00 0.00 N ATOM 0 H GLN A 16 -0.781 14.485 1.276 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.015 11.963 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.200 14.077 2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.977 14.537 0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.273 13.765 1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.452 12.717 0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.977 11.019 0.603 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.895 10.093 2.106 1.00 0.00 H new ATOM 229 N MET A 17 -1.188 12.604 -0.884 1.00 0.00 N ATOM 230 CA MET A 17 -1.039 12.015 -2.212 1.00 0.00 C ATOM 231 C MET A 17 -0.069 10.831 -2.199 1.00 0.00 C ATOM 232 O MET A 17 -0.362 9.779 -2.768 1.00 0.00 O ATOM 233 CB MET A 17 -0.536 13.096 -3.181 1.00 0.00 C ATOM 234 CG MET A 17 -1.672 13.613 -4.060 1.00 0.00 C ATOM 235 SD MET A 17 -2.293 12.367 -5.227 1.00 0.00 S ATOM 236 CE MET A 17 -3.275 13.420 -6.328 1.00 0.00 C ATOM 0 H MET A 17 -0.735 13.514 -0.794 1.00 0.00 H new ATOM 0 HA MET A 17 -2.009 11.639 -2.536 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.103 13.922 -2.617 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.257 12.687 -3.808 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.492 13.947 -3.424 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.325 14.483 -4.617 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.582 12.846 -7.202 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.159 13.775 -5.799 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.675 14.273 -6.646 1.00 0.00 H new ATOM 245 N ALA A 18 1.062 10.969 -1.491 1.00 0.00 N ATOM 246 CA ALA A 18 1.989 9.859 -1.302 1.00 0.00 C ATOM 247 C ALA A 18 1.319 8.699 -0.557 1.00 0.00 C ATOM 248 O ALA A 18 1.598 7.535 -0.845 1.00 0.00 O ATOM 249 CB ALA A 18 3.231 10.367 -0.571 1.00 0.00 C ATOM 0 H ALA A 18 1.350 11.839 -1.043 1.00 0.00 H new ATOM 0 HA ALA A 18 2.291 9.467 -2.273 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.930 9.543 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.708 11.147 -1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.942 10.773 0.398 1.00 0.00 H new ATOM 255 N ARG A 19 0.377 9.017 0.345 1.00 0.00 N ATOM 256 CA ARG A 19 -0.423 8.007 1.043 1.00 0.00 C ATOM 257 C ARG A 19 -1.493 7.387 0.152 1.00 0.00 C ATOM 258 O ARG A 19 -1.737 6.194 0.271 1.00 0.00 O ATOM 259 CB ARG A 19 -1.023 8.564 2.347 1.00 0.00 C ATOM 260 CG ARG A 19 -0.679 7.630 3.521 1.00 0.00 C ATOM 261 CD ARG A 19 0.772 7.812 3.996 1.00 0.00 C ATOM 262 NE ARG A 19 0.893 8.978 4.889 1.00 0.00 N ATOM 263 CZ ARG A 19 2.001 9.523 5.371 1.00 0.00 C ATOM 264 NH1 ARG A 19 3.193 9.080 5.045 1.00 0.00 N ATOM 265 NH2 ARG A 19 1.896 10.526 6.210 1.00 0.00 N ATOM 0 H ARG A 19 0.152 9.977 0.608 1.00 0.00 H new ATOM 0 HA ARG A 19 0.260 7.201 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.633 9.564 2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.105 8.657 2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.359 7.825 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.834 6.595 3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.103 6.914 4.518 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.427 7.940 3.134 1.00 0.00 H new ATOM 0 HE ARG A 19 0.018 9.419 5.170 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.287 8.293 4.402 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.026 9.522 5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.975 10.871 6.479 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.736 10.960 6.593 1.00 0.00 H new ATOM 279 N TYR A 20 -2.086 8.156 -0.764 1.00 0.00 N ATOM 280 CA TYR A 20 -3.115 7.713 -1.712 1.00 0.00 C ATOM 281 C TYR A 20 -2.626 6.516 -2.550 1.00 0.00 C ATOM 282 O TYR A 20 -3.266 5.464 -2.588 1.00 0.00 O ATOM 283 CB TYR A 20 -3.498 8.913 -2.597 1.00 0.00 C ATOM 284 CG TYR A 20 -4.760 8.751 -3.413 1.00 0.00 C ATOM 285 CD1 TYR A 20 -4.699 8.209 -4.713 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.987 9.187 -2.884 1.00 0.00 C ATOM 287 CE1 TYR A 20 -5.876 8.099 -5.481 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.164 9.076 -3.648 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.104 8.530 -4.949 1.00 0.00 C ATOM 290 OH TYR A 20 -8.246 8.418 -5.689 1.00 0.00 O ATOM 0 H TYR A 20 -1.854 9.144 -0.871 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.995 7.365 -1.171 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.610 9.790 -1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.671 9.117 -3.277 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.754 7.879 -5.119 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.027 9.608 -1.890 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.834 7.684 -6.477 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.108 9.407 -3.241 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.005 8.761 -5.173 1.00 0.00 H new ATOM 300 N TYR A 21 -1.460 6.671 -3.188 1.00 0.00 N ATOM 301 CA TYR A 21 -0.838 5.621 -4.000 1.00 0.00 C ATOM 302 C TYR A 21 -0.234 4.496 -3.140 1.00 0.00 C ATOM 303 O TYR A 21 -0.354 3.318 -3.478 1.00 0.00 O ATOM 304 CB TYR A 21 0.224 6.259 -4.898 1.00 0.00 C ATOM 305 CG TYR A 21 -0.321 6.868 -6.177 1.00 0.00 C ATOM 306 CD1 TYR A 21 -1.143 8.015 -6.135 1.00 0.00 C ATOM 307 CD2 TYR A 21 -0.021 6.273 -7.418 1.00 0.00 C ATOM 308 CE1 TYR A 21 -1.699 8.540 -7.319 1.00 0.00 C ATOM 309 CE2 TYR A 21 -0.556 6.805 -8.607 1.00 0.00 C ATOM 310 CZ TYR A 21 -1.403 7.925 -8.558 1.00 0.00 C ATOM 311 OH TYR A 21 -1.963 8.403 -9.701 1.00 0.00 O ATOM 0 H TYR A 21 -0.919 7.535 -3.154 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.609 5.152 -4.612 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.742 7.034 -4.333 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.965 5.503 -5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.347 8.494 -5.189 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.622 5.406 -7.458 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.345 9.404 -7.281 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.315 6.352 -9.557 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.656 7.870 -10.464 1.00 0.00 H new ATOM 321 N SER A 22 0.381 4.843 -2.003 1.00 0.00 N ATOM 322 CA SER A 22 0.938 3.880 -1.042 1.00 0.00 C ATOM 323 C SER A 22 -0.155 2.948 -0.493 1.00 0.00 C ATOM 324 O SER A 22 0.047 1.733 -0.415 1.00 0.00 O ATOM 325 CB SER A 22 1.631 4.661 0.082 1.00 0.00 C ATOM 326 OG SER A 22 2.208 3.841 1.081 1.00 0.00 O ATOM 0 H SER A 22 0.508 5.815 -1.719 1.00 0.00 H new ATOM 0 HA SER A 22 1.668 3.242 -1.541 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.409 5.289 -0.352 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.906 5.328 0.548 1.00 0.00 H new ATOM 0 HG SER A 22 2.632 4.404 1.762 1.00 0.00 H new ATOM 332 N ALA A 23 -1.338 3.494 -0.191 1.00 0.00 N ATOM 333 CA ALA A 23 -2.513 2.717 0.177 1.00 0.00 C ATOM 334 C ALA A 23 -2.939 1.779 -0.947 1.00 0.00 C ATOM 335 O ALA A 23 -3.175 0.615 -0.653 1.00 0.00 O ATOM 336 CB ALA A 23 -3.671 3.637 0.594 1.00 0.00 C ATOM 0 H ALA A 23 -1.502 4.501 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.243 2.100 1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.537 3.032 0.864 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.367 4.239 1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.932 4.293 -0.236 1.00 0.00 H new ATOM 342 N LEU A 24 -2.977 2.223 -2.213 1.00 0.00 N ATOM 343 CA LEU A 24 -3.275 1.354 -3.353 1.00 0.00 C ATOM 344 C LEU A 24 -2.295 0.172 -3.402 1.00 0.00 C ATOM 345 O LEU A 24 -2.725 -0.972 -3.544 1.00 0.00 O ATOM 346 CB LEU A 24 -3.330 2.223 -4.634 1.00 0.00 C ATOM 347 CG LEU A 24 -2.991 1.506 -5.954 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.129 0.586 -6.406 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.694 2.502 -7.079 1.00 0.00 C ATOM 0 H LEU A 24 -2.802 3.194 -2.471 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.255 0.886 -3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.332 2.644 -4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.642 3.059 -4.511 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.101 0.910 -5.754 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.853 0.098 -7.341 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.311 -0.170 -5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.034 1.174 -6.558 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.459 1.958 -7.994 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.567 3.133 -7.246 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.844 3.125 -6.799 1.00 0.00 H new ATOM 361 N ARG A 25 -0.990 0.422 -3.224 1.00 0.00 N ATOM 362 CA ARG A 25 0.033 -0.629 -3.202 1.00 0.00 C ATOM 363 C ARG A 25 -0.225 -1.664 -2.105 1.00 0.00 C ATOM 364 O ARG A 25 -0.245 -2.866 -2.380 1.00 0.00 O ATOM 365 CB ARG A 25 1.440 0.001 -3.062 1.00 0.00 C ATOM 366 CG ARG A 25 2.316 -0.297 -4.278 1.00 0.00 C ATOM 367 CD ARG A 25 2.636 -1.798 -4.432 1.00 0.00 C ATOM 368 NE ARG A 25 4.067 -2.089 -4.248 1.00 0.00 N ATOM 369 CZ ARG A 25 4.676 -3.234 -4.528 1.00 0.00 C ATOM 370 NH1 ARG A 25 4.021 -4.277 -4.983 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.978 -3.349 -4.356 1.00 0.00 N ATOM 0 H ARG A 25 -0.615 1.361 -3.091 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.018 -1.164 -4.150 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.345 1.080 -2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.923 -0.382 -2.163 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.813 0.056 -5.178 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.248 0.262 -4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.056 -2.367 -3.705 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.324 -2.133 -5.421 1.00 0.00 H new ATOM 0 HE ARG A 25 4.645 -1.339 -3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.013 -4.222 -5.131 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.520 -5.143 -5.188 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.518 -2.557 -4.007 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.445 -4.230 -4.572 1.00 0.00 H new ATOM 385 N ARG A 26 -0.421 -1.203 -0.864 1.00 0.00 N ATOM 386 CA ARG A 26 -0.680 -2.094 0.271 1.00 0.00 C ATOM 387 C ARG A 26 -2.030 -2.804 0.148 1.00 0.00 C ATOM 388 O ARG A 26 -2.116 -3.995 0.433 1.00 0.00 O ATOM 389 CB ARG A 26 -0.567 -1.304 1.580 1.00 0.00 C ATOM 390 CG ARG A 26 -0.152 -2.230 2.729 1.00 0.00 C ATOM 391 CD ARG A 26 0.035 -1.418 4.013 1.00 0.00 C ATOM 392 NE ARG A 26 0.104 -2.289 5.201 1.00 0.00 N ATOM 393 CZ ARG A 26 -0.042 -1.901 6.461 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.232 -0.636 6.765 1.00 0.00 N ATOM 395 NH2 ARG A 26 -0.016 -2.777 7.438 1.00 0.00 N ATOM 0 H ARG A 26 -0.405 -0.213 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 26 0.074 -2.881 0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.164 -0.504 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.522 -0.833 1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.911 -2.997 2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.775 -2.745 2.476 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.948 -0.827 3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.791 -0.716 4.124 1.00 0.00 H new ATOM 0 HE ARG A 26 0.280 -3.281 5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.269 0.066 6.026 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.342 -0.357 7.740 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.118 -3.767 7.232 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.129 -2.468 8.403 1.00 0.00 H new ATOM 409 N TYR A 27 -3.064 -2.097 -0.328 1.00 0.00 N ATOM 410 CA TYR A 27 -4.397 -2.614 -0.595 1.00 0.00 C ATOM 411 C TYR A 27 -4.379 -3.762 -1.602 1.00 0.00 C ATOM 412 O TYR A 27 -4.948 -4.815 -1.334 1.00 0.00 O ATOM 413 CB TYR A 27 -5.281 -1.462 -1.097 1.00 0.00 C ATOM 414 CG TYR A 27 -6.709 -1.832 -1.447 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.496 -2.529 -0.514 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.257 -1.444 -2.688 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.838 -2.835 -0.816 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.595 -1.737 -2.990 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.399 -2.427 -2.045 1.00 0.00 C ATOM 420 OH TYR A 27 -10.704 -2.708 -2.298 1.00 0.00 O ATOM 0 H TYR A 27 -2.981 -1.104 -0.545 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.804 -3.022 0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.304 -0.686 -0.332 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.812 -1.026 -1.979 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.073 -2.830 0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.645 -0.920 -3.407 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.439 -3.383 -0.105 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.013 -1.438 -3.940 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.947 -2.364 -3.183 1.00 0.00 H new ATOM 430 N ILE A 28 -3.658 -3.597 -2.720 1.00 0.00 N ATOM 431 CA ILE A 28 -3.418 -4.676 -3.687 1.00 0.00 C ATOM 432 C ILE A 28 -2.771 -5.886 -2.994 1.00 0.00 C ATOM 433 O ILE A 28 -3.244 -7.007 -3.167 1.00 0.00 O ATOM 434 CB ILE A 28 -2.569 -4.171 -4.877 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.396 -3.214 -5.764 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.082 -5.354 -5.741 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.518 -2.356 -6.686 1.00 0.00 C ATOM 0 H ILE A 28 -3.225 -2.711 -2.979 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.377 -5.002 -4.091 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.708 -3.641 -4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.092 -3.795 -6.369 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -3.995 -2.562 -5.128 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.487 -4.977 -6.572 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.473 -6.022 -5.133 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.942 -5.900 -6.129 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.151 -1.702 -7.286 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.840 -1.751 -6.084 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.939 -3.004 -7.344 1.00 0.00 H new ATOM 448 N ASN A 29 -1.729 -5.673 -2.183 1.00 0.00 N ATOM 449 CA ASN A 29 -1.106 -6.763 -1.434 1.00 0.00 C ATOM 450 C ASN A 29 -2.123 -7.457 -0.507 1.00 0.00 C ATOM 451 O ASN A 29 -2.253 -8.674 -0.525 1.00 0.00 O ATOM 452 CB ASN A 29 0.109 -6.223 -0.665 1.00 0.00 C ATOM 453 CG ASN A 29 1.064 -7.327 -0.232 1.00 0.00 C ATOM 454 OD1 ASN A 29 0.701 -8.477 -0.077 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.313 -7.007 0.003 1.00 0.00 N ATOM 0 H ASN A 29 -1.303 -4.759 -2.031 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.758 -7.526 -2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.644 -5.510 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.235 -5.679 0.215 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.973 -7.720 0.313 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.626 -6.044 -0.125 1.00 0.00 H new ATOM 462 N MET A 30 -2.904 -6.702 0.272 1.00 0.00 N ATOM 463 CA MET A 30 -3.958 -7.243 1.142 1.00 0.00 C ATOM 464 C MET A 30 -5.039 -8.020 0.381 1.00 0.00 C ATOM 465 O MET A 30 -5.530 -9.028 0.894 1.00 0.00 O ATOM 466 CB MET A 30 -4.568 -6.095 1.953 1.00 0.00 C ATOM 467 CG MET A 30 -3.638 -5.710 3.110 1.00 0.00 C ATOM 468 SD MET A 30 -3.556 -3.945 3.514 1.00 0.00 S ATOM 469 CE MET A 30 -5.109 -3.735 4.415 1.00 0.00 C ATOM 0 H MET A 30 -2.823 -5.686 0.318 1.00 0.00 H new ATOM 0 HA MET A 30 -3.497 -7.972 1.809 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.734 -5.232 1.308 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.541 -6.393 2.343 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.957 -6.251 4.001 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.632 -6.054 2.871 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.208 -2.697 4.733 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.945 -3.997 3.766 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.112 -4.384 5.290 1.00 0.00 H new ATOM 478 N LEU A 31 -5.387 -7.599 -0.842 1.00 0.00 N ATOM 479 CA LEU A 31 -6.282 -8.329 -1.727 1.00 0.00 C ATOM 480 C LEU A 31 -5.708 -9.696 -2.135 1.00 0.00 C ATOM 481 O LEU A 31 -6.469 -10.655 -2.267 1.00 0.00 O ATOM 482 CB LEU A 31 -6.591 -7.433 -2.942 1.00 0.00 C ATOM 483 CG LEU A 31 -7.622 -6.318 -2.649 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.632 -5.285 -3.780 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.033 -6.890 -2.499 1.00 0.00 C ATOM 0 H LEU A 31 -5.045 -6.726 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.210 -8.558 -1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.664 -6.976 -3.290 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.964 -8.056 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.326 -5.844 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.363 -4.508 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.643 -4.837 -3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.897 -5.774 -4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.734 -6.081 -2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.321 -7.394 -3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.051 -7.603 -1.675 1.00 0.00 H new ATOM 497 N THR A 32 -4.384 -9.798 -2.298 1.00 0.00 N ATOM 498 CA THR A 32 -3.681 -10.989 -2.789 1.00 0.00 C ATOM 499 C THR A 32 -2.277 -11.132 -2.168 1.00 0.00 C ATOM 500 O THR A 32 -1.247 -10.962 -2.826 1.00 0.00 O ATOM 501 CB THR A 32 -3.617 -11.001 -4.334 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.062 -9.811 -4.840 1.00 0.00 O ATOM 503 CG2 THR A 32 -4.998 -11.145 -4.982 1.00 0.00 C ATOM 0 H THR A 32 -3.751 -9.027 -2.084 1.00 0.00 H new ATOM 0 HA THR A 32 -4.258 -11.857 -2.470 1.00 0.00 H new ATOM 0 HB THR A 32 -2.995 -11.862 -4.580 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.187 -9.657 -4.427 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.892 -11.147 -6.067 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.455 -12.081 -4.660 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.630 -10.310 -4.681 1.00 0.00 H new ATOM 511 N ARG A 33 -2.226 -11.494 -0.875 1.00 0.00 N ATOM 512 CA ARG A 33 -0.983 -11.649 -0.096 1.00 0.00 C ATOM 513 C ARG A 33 0.010 -12.630 -0.750 1.00 0.00 C ATOM 514 O ARG A 33 -0.422 -13.600 -1.379 1.00 0.00 O ATOM 515 CB ARG A 33 -1.269 -12.072 1.363 1.00 0.00 C ATOM 516 CG ARG A 33 -2.382 -13.117 1.512 1.00 0.00 C ATOM 517 CD ARG A 33 -3.712 -12.424 1.849 1.00 0.00 C ATOM 518 NE ARG A 33 -4.846 -12.995 1.105 1.00 0.00 N ATOM 519 CZ ARG A 33 -6.114 -12.827 1.424 1.00 0.00 C ATOM 520 NH1 ARG A 33 -6.456 -12.116 2.473 1.00 0.00 N ATOM 521 NH2 ARG A 33 -7.063 -13.385 0.703 1.00 0.00 N ATOM 0 H ARG A 33 -3.065 -11.692 -0.329 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.514 -10.665 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.353 -12.470 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.539 -11.187 1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.483 -13.687 0.588 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.123 -13.827 2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.903 -12.510 2.919 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.632 -11.361 1.624 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.636 -13.562 0.283 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.737 -11.685 3.053 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.441 -11.995 2.708 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.820 -13.952 -0.109 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.042 -13.250 0.956 1.00 0.00 H new ATOM 535 N PRO A 34 1.324 -12.512 -0.476 1.00 0.00 N ATOM 536 CA PRO A 34 2.348 -13.430 -0.988 1.00 0.00 C ATOM 537 C PRO A 34 2.341 -14.801 -0.289 1.00 0.00 C ATOM 538 O PRO A 34 3.280 -15.574 -0.447 1.00 0.00 O ATOM 539 CB PRO A 34 3.680 -12.694 -0.823 1.00 0.00 C ATOM 540 CG PRO A 34 3.459 -11.761 0.365 1.00 0.00 C ATOM 541 CD PRO A 34 1.942 -11.552 0.431 1.00 0.00 C ATOM 0 HA PRO A 34 2.156 -13.677 -2.032 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.497 -13.390 -0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.939 -12.136 -1.723 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.837 -12.201 1.288 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.982 -10.815 0.226 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.579 -11.698 1.448 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.683 -10.533 0.144 1.00 0.00 H new ATOM 549 N ARG A 35 1.256 -15.133 0.443 1.00 0.00 N ATOM 550 CA ARG A 35 0.997 -16.442 1.058 1.00 0.00 C ATOM 551 C ARG A 35 1.161 -17.607 0.068 1.00 0.00 C ATOM 552 O ARG A 35 1.471 -18.723 0.477 1.00 0.00 O ATOM 553 CB ARG A 35 -0.422 -16.413 1.681 1.00 0.00 C ATOM 554 CG ARG A 35 -0.682 -17.618 2.599 1.00 0.00 C ATOM 555 CD ARG A 35 -1.846 -17.365 3.568 1.00 0.00 C ATOM 556 NE ARG A 35 -1.373 -16.874 4.878 1.00 0.00 N ATOM 557 CZ ARG A 35 -2.119 -16.560 5.934 1.00 0.00 C ATOM 558 NH1 ARG A 35 -3.427 -16.568 5.883 1.00 0.00 N ATOM 559 NH2 ARG A 35 -1.550 -16.228 7.069 1.00 0.00 N ATOM 0 H ARG A 35 0.508 -14.464 0.626 1.00 0.00 H new ATOM 0 HA ARG A 35 1.741 -16.621 1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.547 -15.492 2.250 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.166 -16.399 0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.901 -18.496 1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.221 -17.841 3.168 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.530 -16.637 3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.410 -18.287 3.708 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.365 -16.764 4.985 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.902 -16.820 5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.971 -16.322 6.710 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.533 -16.210 7.144 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.125 -15.988 7.877 1.00 0.00 H new ATOM 573 N TYR A 36 0.957 -17.319 -1.222 1.00 0.00 N ATOM 574 CA TYR A 36 1.155 -18.216 -2.358 1.00 0.00 C ATOM 575 C TYR A 36 2.440 -17.904 -3.167 1.00 0.00 C ATOM 576 O TYR A 36 3.209 -18.784 -3.534 1.00 0.00 O ATOM 577 CB TYR A 36 -0.082 -18.115 -3.258 1.00 0.00 C ATOM 578 CG TYR A 36 -0.621 -19.465 -3.661 1.00 0.00 C ATOM 579 CD1 TYR A 36 -1.562 -20.109 -2.831 1.00 0.00 C ATOM 580 CD2 TYR A 36 -0.168 -20.082 -4.839 1.00 0.00 C ATOM 581 CE1 TYR A 36 -2.050 -21.380 -3.178 1.00 0.00 C ATOM 582 CE2 TYR A 36 -0.658 -21.355 -5.191 1.00 0.00 C ATOM 583 CZ TYR A 36 -1.589 -22.007 -4.358 1.00 0.00 C ATOM 584 OH TYR A 36 -2.043 -23.246 -4.673 1.00 0.00 O ATOM 0 H TYR A 36 0.630 -16.398 -1.515 1.00 0.00 H new ATOM 0 HA TYR A 36 1.285 -19.229 -1.977 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.861 -17.558 -2.737 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.171 -17.547 -4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.907 -19.625 -1.929 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.552 -19.583 -5.471 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.773 -21.875 -2.547 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.320 -21.831 -6.099 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.634 -23.540 -5.514 1.00 0.00 H new HETATM 594 N NH2 A 37 2.678 -16.646 -3.506 1.00 0.00 N TER 597 NH2 A 37