USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 2 SER OG : rot -17:sc= 0.919 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.722 K(o=1.6,f=-0.17) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.0108 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0268 X(o=-0.027,f=-0.027) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.654 K(o=-0.65,f=-8.2!) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0809 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.26 K(o=-2.3,f=-2.8) USER MOD Single : A 28 ASN : amide:sc= -0.0565 K(o=-0.056,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 32 HIS : no HD1:sc= -0.309 X(o=-0.31,f=-0.67) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.028 -16.046 5.248 1.00 0.00 N ATOM 2 CA GLY A 1 -0.633 -14.936 4.338 1.00 0.00 C ATOM 3 C GLY A 1 -1.326 -13.631 4.678 1.00 0.00 C ATOM 4 O GLY A 1 -2.478 -13.628 5.112 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.172 -16.914 4.694 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.277 -16.203 5.950 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.912 -15.797 5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.447 -14.795 4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.869 -15.212 3.310 1.00 0.00 H new ATOM 10 N SER A 2 -0.623 -12.521 4.481 1.00 0.00 N ATOM 11 CA SER A 2 -1.177 -11.203 4.771 1.00 0.00 C ATOM 12 C SER A 2 -0.872 -10.223 3.644 1.00 0.00 C ATOM 13 O SER A 2 0.113 -10.377 2.922 1.00 0.00 O ATOM 14 CB SER A 2 -0.619 -10.670 6.091 1.00 0.00 C ATOM 15 OG SER A 2 0.742 -10.299 5.957 1.00 0.00 O ATOM 0 H SER A 2 0.332 -12.507 4.122 1.00 0.00 H new ATOM 0 HA SER A 2 -2.259 -11.304 4.857 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.204 -9.809 6.415 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.717 -11.431 6.865 1.00 0.00 H new ATOM 0 HG SER A 2 1.113 -10.702 5.144 1.00 0.00 H new ATOM 21 N CYS A 3 -1.723 -9.211 3.501 1.00 0.00 N ATOM 22 CA CYS A 3 -1.545 -8.201 2.467 1.00 0.00 C ATOM 23 C CYS A 3 -2.163 -6.876 2.899 1.00 0.00 C ATOM 24 O CYS A 3 -2.904 -6.816 3.881 1.00 0.00 O ATOM 25 CB CYS A 3 -2.170 -8.666 1.148 1.00 0.00 C ATOM 26 SG CYS A 3 -3.953 -9.035 1.247 1.00 0.00 S ATOM 0 H CYS A 3 -2.544 -9.070 4.090 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.476 -8.055 2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.012 -7.895 0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.645 -9.558 0.806 1.00 0.00 H new ATOM 31 N VAL A 4 -1.857 -5.820 2.157 1.00 0.00 N ATOM 32 CA VAL A 4 -2.380 -4.499 2.454 1.00 0.00 C ATOM 33 C VAL A 4 -3.721 -4.278 1.748 1.00 0.00 C ATOM 34 O VAL A 4 -3.835 -4.526 0.553 1.00 0.00 O ATOM 35 CB VAL A 4 -1.381 -3.416 2.010 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.923 -2.021 2.281 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.047 -3.626 2.707 1.00 0.00 C ATOM 0 H VAL A 4 -1.246 -5.856 1.341 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.531 -4.429 3.531 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.232 -3.504 0.934 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.194 -1.278 1.956 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.854 -1.880 1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.109 -1.904 3.349 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.655 -2.856 2.388 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.187 -3.565 3.786 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.349 -4.608 2.447 1.00 0.00 H new ATOM 47 N PRO A 5 -4.757 -3.795 2.460 1.00 0.00 N ATOM 48 CA PRO A 5 -6.063 -3.552 1.849 1.00 0.00 C ATOM 49 C PRO A 5 -6.006 -2.423 0.824 1.00 0.00 C ATOM 50 O PRO A 5 -5.389 -1.378 1.061 1.00 0.00 O ATOM 51 CB PRO A 5 -6.966 -3.160 3.029 1.00 0.00 C ATOM 52 CG PRO A 5 -6.200 -3.519 4.259 1.00 0.00 C ATOM 53 CD PRO A 5 -4.749 -3.440 3.888 1.00 0.00 C ATOM 0 HA PRO A 5 -6.425 -4.426 1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.197 -2.095 3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.916 -3.693 2.989 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.431 -2.834 5.075 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.460 -4.521 4.601 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.343 -2.442 4.054 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.144 -4.132 4.473 1.00 0.00 H new ATOM 61 N VAL A 6 -6.660 -2.625 -0.314 1.00 0.00 N ATOM 62 CA VAL A 6 -6.684 -1.620 -1.358 1.00 0.00 C ATOM 63 C VAL A 6 -7.271 -0.328 -0.820 1.00 0.00 C ATOM 64 O VAL A 6 -8.090 -0.344 0.098 1.00 0.00 O ATOM 65 CB VAL A 6 -7.478 -2.103 -2.587 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.531 -1.032 -3.664 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.852 -3.374 -3.132 1.00 0.00 C ATOM 0 H VAL A 6 -7.178 -3.476 -0.533 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.658 -1.440 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.502 -2.311 -2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.098 -1.403 -4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.015 -0.140 -3.267 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.518 -0.784 -3.981 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.416 -3.713 -4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.820 -3.176 -3.423 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.870 -4.147 -2.364 1.00 0.00 H new ATOM 77 N ASP A 7 -6.811 0.787 -1.371 1.00 0.00 N ATOM 78 CA ASP A 7 -7.242 2.102 -0.939 1.00 0.00 C ATOM 79 C ASP A 7 -6.613 2.465 0.409 1.00 0.00 C ATOM 80 O ASP A 7 -6.924 3.513 0.975 1.00 0.00 O ATOM 81 CB ASP A 7 -8.767 2.185 -0.858 1.00 0.00 C ATOM 82 CG ASP A 7 -9.441 1.676 -2.116 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.451 2.413 -3.125 1.00 0.00 O ATOM 84 OD2 ASP A 7 -9.960 0.540 -2.094 1.00 0.00 O ATOM 0 H ASP A 7 -6.129 0.801 -2.129 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.904 2.823 -1.683 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.115 1.605 -0.003 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.063 3.219 -0.684 1.00 0.00 H new ATOM 89 N GLN A 8 -5.713 1.609 0.922 1.00 0.00 N ATOM 90 CA GLN A 8 -5.054 1.882 2.187 1.00 0.00 C ATOM 91 C GLN A 8 -3.556 2.091 1.975 1.00 0.00 C ATOM 92 O GLN A 8 -2.990 1.599 0.998 1.00 0.00 O ATOM 93 CB GLN A 8 -5.289 0.745 3.182 1.00 0.00 C ATOM 94 CG GLN A 8 -6.754 0.384 3.357 1.00 0.00 C ATOM 95 CD GLN A 8 -7.577 1.537 3.898 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.440 2.077 3.206 1.00 0.00 O ATOM 97 NE2 GLN A 8 -7.312 1.922 5.141 1.00 0.00 N ATOM 0 H GLN A 8 -5.435 0.734 0.477 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.483 2.795 2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.743 -0.137 2.848 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.875 1.029 4.150 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.164 0.068 2.398 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.837 -0.466 4.034 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.588 1.446 5.679 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.833 2.694 5.558 1.00 0.00 H new ATOM 106 N PRO A 9 -2.891 2.836 2.876 1.00 0.00 N ATOM 107 CA PRO A 9 -1.458 3.111 2.755 1.00 0.00 C ATOM 108 C PRO A 9 -0.594 1.865 2.872 1.00 0.00 C ATOM 109 O PRO A 9 -0.861 0.975 3.682 1.00 0.00 O ATOM 110 CB PRO A 9 -1.163 4.067 3.911 1.00 0.00 C ATOM 111 CG PRO A 9 -2.282 3.874 4.877 1.00 0.00 C ATOM 112 CD PRO A 9 -3.480 3.481 4.064 1.00 0.00 C ATOM 0 HA PRO A 9 -1.224 3.521 1.772 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.202 3.841 4.373 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.116 5.100 3.565 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.037 3.102 5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.475 4.790 5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.130 2.798 4.611 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.083 4.347 3.793 1.00 0.00 H new ATOM 120 N CYS A 10 0.453 1.824 2.061 1.00 0.00 N ATOM 121 CA CYS A 10 1.388 0.708 2.060 1.00 0.00 C ATOM 122 C CYS A 10 2.825 1.212 2.132 1.00 0.00 C ATOM 123 O CYS A 10 3.070 2.415 2.217 1.00 0.00 O ATOM 124 CB CYS A 10 1.202 -0.149 0.808 1.00 0.00 C ATOM 125 SG CYS A 10 1.121 0.804 -0.744 1.00 0.00 S ATOM 0 H CYS A 10 0.678 2.558 1.389 1.00 0.00 H new ATOM 0 HA CYS A 10 1.184 0.096 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.026 -0.860 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.286 -0.731 0.912 1.00 0.00 H new ATOM 130 N SER A 11 3.768 0.280 2.097 1.00 0.00 N ATOM 131 CA SER A 11 5.184 0.619 2.155 1.00 0.00 C ATOM 132 C SER A 11 5.989 -0.249 1.193 1.00 0.00 C ATOM 133 O SER A 11 5.537 -1.318 0.780 1.00 0.00 O ATOM 134 CB SER A 11 5.714 0.447 3.580 1.00 0.00 C ATOM 135 OG SER A 11 5.625 1.661 4.307 1.00 0.00 O ATOM 0 H SER A 11 3.577 -0.720 2.029 1.00 0.00 H new ATOM 0 HA SER A 11 5.295 1.662 1.857 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.145 -0.330 4.092 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.751 0.114 3.548 1.00 0.00 H new ATOM 0 HG SER A 11 5.968 1.525 5.215 1.00 0.00 H new ATOM 141 N LEU A 12 7.182 0.217 0.837 1.00 0.00 N ATOM 142 CA LEU A 12 8.047 -0.519 -0.080 1.00 0.00 C ATOM 143 C LEU A 12 8.761 -1.679 0.619 1.00 0.00 C ATOM 144 O LEU A 12 9.298 -2.568 -0.042 1.00 0.00 O ATOM 145 CB LEU A 12 9.078 0.415 -0.726 1.00 0.00 C ATOM 146 CG LEU A 12 9.729 1.439 0.211 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.297 0.758 1.447 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.817 2.203 -0.522 1.00 0.00 C ATOM 0 H LEU A 12 7.572 1.099 1.169 1.00 0.00 H new ATOM 0 HA LEU A 12 7.407 -0.936 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.865 -0.195 -1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.593 0.953 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 12 8.963 2.144 0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.754 1.505 2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.495 0.251 1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.050 0.029 1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.272 2.927 0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.578 1.506 -0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.383 2.725 -1.375 1.00 0.00 H new ATOM 160 N ASN A 13 8.772 -1.671 1.952 1.00 0.00 N ATOM 161 CA ASN A 13 9.427 -2.727 2.714 1.00 0.00 C ATOM 162 C ASN A 13 8.417 -3.615 3.448 1.00 0.00 C ATOM 163 O ASN A 13 8.801 -4.430 4.286 1.00 0.00 O ATOM 164 CB ASN A 13 10.406 -2.119 3.719 1.00 0.00 C ATOM 165 CG ASN A 13 9.719 -1.200 4.711 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.658 -0.644 4.427 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.322 -1.036 5.882 1.00 0.00 N ATOM 0 H ASN A 13 8.336 -0.947 2.522 1.00 0.00 H new ATOM 0 HA ASN A 13 9.968 -3.354 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.912 -2.919 4.259 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.174 -1.561 3.183 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.907 -0.429 6.589 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.201 -1.517 6.075 1.00 0.00 H new ATOM 174 N THR A 14 7.130 -3.459 3.136 1.00 0.00 N ATOM 175 CA THR A 14 6.091 -4.254 3.778 1.00 0.00 C ATOM 176 C THR A 14 5.473 -5.240 2.793 1.00 0.00 C ATOM 177 O THR A 14 5.905 -5.340 1.644 1.00 0.00 O ATOM 178 CB THR A 14 5.009 -3.342 4.357 1.00 0.00 C ATOM 179 OG1 THR A 14 4.407 -2.567 3.335 1.00 0.00 O ATOM 180 CG2 THR A 14 5.531 -2.388 5.410 1.00 0.00 C ATOM 0 H THR A 14 6.786 -2.792 2.445 1.00 0.00 H new ATOM 0 HA THR A 14 6.549 -4.821 4.588 1.00 0.00 H new ATOM 0 HB THR A 14 4.286 -4.011 4.823 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.716 -1.991 3.725 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.712 -1.770 5.779 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.958 -2.956 6.236 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.299 -1.750 4.974 1.00 0.00 H new ATOM 188 N GLN A 15 4.460 -5.965 3.252 1.00 0.00 N ATOM 189 CA GLN A 15 3.776 -6.945 2.419 1.00 0.00 C ATOM 190 C GLN A 15 3.040 -6.267 1.261 1.00 0.00 C ATOM 191 O GLN A 15 2.693 -5.089 1.349 1.00 0.00 O ATOM 192 CB GLN A 15 2.788 -7.747 3.267 1.00 0.00 C ATOM 193 CG GLN A 15 3.439 -8.478 4.431 1.00 0.00 C ATOM 194 CD GLN A 15 3.555 -9.971 4.191 1.00 0.00 C ATOM 195 OE1 GLN A 15 2.555 -10.661 3.996 1.00 0.00 O ATOM 196 NE2 GLN A 15 4.783 -10.479 4.208 1.00 0.00 N ATOM 0 H GLN A 15 4.093 -5.892 4.201 1.00 0.00 H new ATOM 0 HA GLN A 15 4.524 -7.617 1.999 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.023 -7.073 3.654 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.281 -8.473 2.631 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.432 -8.064 4.606 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.857 -8.303 5.336 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.585 -9.870 4.373 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.924 -11.478 4.056 1.00 0.00 H new ATOM 205 N PRO A 16 2.787 -7.000 0.156 1.00 0.00 N ATOM 206 CA PRO A 16 2.084 -6.445 -1.007 1.00 0.00 C ATOM 207 C PRO A 16 0.646 -6.062 -0.679 1.00 0.00 C ATOM 208 O PRO A 16 0.213 -6.170 0.468 1.00 0.00 O ATOM 209 CB PRO A 16 2.114 -7.585 -2.030 1.00 0.00 C ATOM 210 CG PRO A 16 2.309 -8.821 -1.221 1.00 0.00 C ATOM 211 CD PRO A 16 3.154 -8.415 -0.049 1.00 0.00 C ATOM 0 HA PRO A 16 2.553 -5.528 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.186 -7.628 -2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.923 -7.451 -2.748 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.353 -9.227 -0.891 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.800 -9.598 -1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.938 -9.019 0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.217 -8.529 -0.260 1.00 0.00 H new ATOM 219 N CYS A 17 -0.090 -5.615 -1.690 1.00 0.00 N ATOM 220 CA CYS A 17 -1.478 -5.216 -1.502 1.00 0.00 C ATOM 221 C CYS A 17 -2.419 -6.402 -1.686 1.00 0.00 C ATOM 222 O CYS A 17 -1.993 -7.509 -2.017 1.00 0.00 O ATOM 223 CB CYS A 17 -1.852 -4.096 -2.474 1.00 0.00 C ATOM 224 SG CYS A 17 -0.769 -2.634 -2.380 1.00 0.00 S ATOM 0 H CYS A 17 0.251 -5.520 -2.646 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.583 -4.848 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.826 -4.489 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.879 -3.787 -2.277 1.00 0.00 H new ATOM 229 N CYS A 18 -3.702 -6.154 -1.461 1.00 0.00 N ATOM 230 CA CYS A 18 -4.726 -7.182 -1.585 1.00 0.00 C ATOM 231 C CYS A 18 -5.516 -7.000 -2.877 1.00 0.00 C ATOM 232 O CYS A 18 -5.421 -5.964 -3.534 1.00 0.00 O ATOM 233 CB CYS A 18 -5.674 -7.126 -0.385 1.00 0.00 C ATOM 234 SG CYS A 18 -4.837 -7.206 1.232 1.00 0.00 S ATOM 0 H CYS A 18 -4.061 -5.239 -1.189 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.236 -8.155 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.253 -6.204 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.382 -7.952 -0.456 1.00 0.00 H new ATOM 239 N ASP A 19 -6.294 -8.014 -3.238 1.00 0.00 N ATOM 240 CA ASP A 19 -7.103 -7.968 -4.455 1.00 0.00 C ATOM 241 C ASP A 19 -6.241 -7.659 -5.679 1.00 0.00 C ATOM 242 O ASP A 19 -6.707 -7.049 -6.640 1.00 0.00 O ATOM 243 CB ASP A 19 -8.207 -6.918 -4.319 1.00 0.00 C ATOM 244 CG ASP A 19 -9.342 -7.384 -3.428 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.753 -8.557 -3.556 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.819 -6.577 -2.604 1.00 0.00 O ATOM 0 H ASP A 19 -6.383 -8.880 -2.706 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.556 -8.950 -4.593 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.783 -6.000 -3.912 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.600 -6.678 -5.307 1.00 0.00 H new ATOM 251 N ASP A 20 -4.982 -8.086 -5.630 1.00 0.00 N ATOM 252 CA ASP A 20 -4.049 -7.858 -6.728 1.00 0.00 C ATOM 253 C ASP A 20 -3.772 -6.369 -6.912 1.00 0.00 C ATOM 254 O ASP A 20 -3.611 -5.891 -8.035 1.00 0.00 O ATOM 255 CB ASP A 20 -4.589 -8.456 -8.030 1.00 0.00 C ATOM 256 CG ASP A 20 -3.485 -8.802 -9.010 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.714 -7.893 -9.381 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.394 -9.983 -9.407 1.00 0.00 O ATOM 0 H ASP A 20 -4.584 -8.593 -4.839 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.112 -8.354 -6.476 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.164 -9.354 -7.803 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.275 -7.748 -8.495 1.00 0.00 H new ATOM 263 N ALA A 21 -3.711 -5.642 -5.801 1.00 0.00 N ATOM 264 CA ALA A 21 -3.446 -4.209 -5.841 1.00 0.00 C ATOM 265 C ALA A 21 -1.956 -3.936 -6.004 1.00 0.00 C ATOM 266 O ALA A 21 -1.144 -4.862 -6.036 1.00 0.00 O ATOM 267 CB ALA A 21 -3.968 -3.530 -4.582 1.00 0.00 C ATOM 0 H ALA A 21 -3.841 -6.021 -4.863 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.969 -3.796 -6.703 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.760 -2.461 -4.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.044 -3.687 -4.503 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.474 -3.955 -3.708 1.00 0.00 H new ATOM 273 N THR A 22 -1.603 -2.661 -6.105 1.00 0.00 N ATOM 274 CA THR A 22 -0.213 -2.265 -6.261 1.00 0.00 C ATOM 275 C THR A 22 0.096 -1.040 -5.407 1.00 0.00 C ATOM 276 O THR A 22 -0.709 -0.112 -5.319 1.00 0.00 O ATOM 277 CB THR A 22 0.088 -1.967 -7.730 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.201 -3.093 -8.539 1.00 0.00 O ATOM 279 CG2 THR A 22 1.527 -1.581 -7.978 1.00 0.00 C ATOM 0 H THR A 22 -2.263 -1.884 -6.081 1.00 0.00 H new ATOM 0 HA THR A 22 0.419 -3.089 -5.928 1.00 0.00 H new ATOM 0 HB THR A 22 -0.548 -1.121 -7.990 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.003 -2.882 -9.475 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.673 -1.383 -9.040 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.767 -0.685 -7.405 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.181 -2.396 -7.668 1.00 0.00 H new ATOM 287 N CYS A 23 1.270 -1.042 -4.784 1.00 0.00 N ATOM 288 CA CYS A 23 1.689 0.071 -3.944 1.00 0.00 C ATOM 289 C CYS A 23 2.175 1.224 -4.818 1.00 0.00 C ATOM 290 O CYS A 23 3.192 1.109 -5.502 1.00 0.00 O ATOM 291 CB CYS A 23 2.795 -0.384 -2.987 1.00 0.00 C ATOM 292 SG CYS A 23 2.997 0.667 -1.512 1.00 0.00 S ATOM 0 H CYS A 23 1.947 -1.802 -4.846 1.00 0.00 H new ATOM 0 HA CYS A 23 0.841 0.416 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.583 -1.403 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.740 -0.411 -3.530 1.00 0.00 H new ATOM 297 N THR A 24 1.428 2.325 -4.814 1.00 0.00 N ATOM 298 CA THR A 24 1.765 3.483 -5.628 1.00 0.00 C ATOM 299 C THR A 24 1.918 4.748 -4.785 1.00 0.00 C ATOM 300 O THR A 24 1.355 4.867 -3.697 1.00 0.00 O ATOM 301 CB THR A 24 0.683 3.696 -6.697 1.00 0.00 C ATOM 302 OG1 THR A 24 0.699 2.640 -7.639 1.00 0.00 O ATOM 303 CG2 THR A 24 0.827 4.997 -7.464 1.00 0.00 C ATOM 0 H THR A 24 0.583 2.437 -4.253 1.00 0.00 H new ATOM 0 HA THR A 24 2.725 3.287 -6.105 1.00 0.00 H new ATOM 0 HB THR A 24 -0.257 3.728 -6.146 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.002 2.791 -8.312 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.027 5.076 -8.200 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.766 5.836 -6.771 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.791 5.015 -7.972 1.00 0.00 H new ATOM 311 N GLN A 25 2.670 5.693 -5.333 1.00 0.00 N ATOM 312 CA GLN A 25 2.904 6.974 -4.693 1.00 0.00 C ATOM 313 C GLN A 25 1.664 7.860 -4.821 1.00 0.00 C ATOM 314 O GLN A 25 1.140 8.054 -5.919 1.00 0.00 O ATOM 315 CB GLN A 25 4.114 7.657 -5.335 1.00 0.00 C ATOM 316 CG GLN A 25 4.360 9.063 -4.825 1.00 0.00 C ATOM 317 CD GLN A 25 5.768 9.551 -5.103 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.738 8.815 -4.927 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.886 10.800 -5.540 1.00 0.00 N ATOM 0 H GLN A 25 3.134 5.590 -6.235 1.00 0.00 H new ATOM 0 HA GLN A 25 3.108 6.814 -3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.002 7.052 -5.151 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.970 7.691 -6.415 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.646 9.743 -5.290 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.176 9.092 -3.751 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.054 11.375 -5.672 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.809 11.184 -5.744 1.00 0.00 H new ATOM 328 N GLU A 26 1.204 8.393 -3.697 1.00 0.00 N ATOM 329 CA GLU A 26 0.029 9.255 -3.684 1.00 0.00 C ATOM 330 C GLU A 26 0.206 10.402 -2.695 1.00 0.00 C ATOM 331 O GLU A 26 1.257 10.541 -2.071 1.00 0.00 O ATOM 332 CB GLU A 26 -1.219 8.446 -3.329 1.00 0.00 C ATOM 333 CG GLU A 26 -1.466 7.273 -4.261 1.00 0.00 C ATOM 334 CD GLU A 26 -2.806 6.605 -4.021 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.757 7.310 -3.623 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.903 5.378 -4.229 1.00 0.00 O ATOM 0 H GLU A 26 1.627 8.244 -2.781 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.092 9.677 -4.682 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.124 8.075 -2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.087 9.105 -3.349 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.417 7.619 -5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.671 6.539 -4.132 1.00 0.00 H new ATOM 343 N ARG A 27 -0.830 11.220 -2.560 1.00 0.00 N ATOM 344 CA ARG A 27 -0.795 12.359 -1.648 1.00 0.00 C ATOM 345 C ARG A 27 -1.761 12.153 -0.485 1.00 0.00 C ATOM 346 O ARG A 27 -2.810 11.528 -0.642 1.00 0.00 O ATOM 347 CB ARG A 27 -1.144 13.648 -2.395 1.00 0.00 C ATOM 348 CG ARG A 27 0.011 14.214 -3.203 1.00 0.00 C ATOM 349 CD ARG A 27 -0.070 15.728 -3.307 1.00 0.00 C ATOM 350 NE ARG A 27 -0.693 16.160 -4.557 1.00 0.00 N ATOM 351 CZ ARG A 27 -0.756 17.429 -4.962 1.00 0.00 C ATOM 352 NH1 ARG A 27 -0.236 18.403 -4.221 1.00 0.00 N ATOM 353 NH2 ARG A 27 -1.343 17.726 -6.113 1.00 0.00 N ATOM 0 H ARG A 27 -1.707 11.117 -3.071 1.00 0.00 H new ATOM 0 HA ARG A 27 0.215 12.442 -1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.984 13.455 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.475 14.397 -1.675 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.955 13.930 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.005 13.779 -4.202 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.640 16.119 -2.464 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.933 16.150 -3.237 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.105 15.446 -5.157 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.216 18.183 -3.334 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.289 19.370 -4.540 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.745 16.985 -6.687 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.392 18.696 -6.425 1.00 0.00 H new ATOM 367 N ASN A 28 -1.400 12.680 0.681 1.00 0.00 N ATOM 368 CA ASN A 28 -2.238 12.550 1.867 1.00 0.00 C ATOM 369 C ASN A 28 -2.972 13.854 2.164 1.00 0.00 C ATOM 370 O ASN A 28 -2.852 14.829 1.421 1.00 0.00 O ATOM 371 CB ASN A 28 -1.392 12.142 3.074 1.00 0.00 C ATOM 372 CG ASN A 28 -0.341 13.176 3.424 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.166 14.165 2.713 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.366 12.952 4.526 1.00 0.00 N ATOM 0 H ASN A 28 -0.535 13.200 0.829 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.979 11.775 1.672 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.044 11.986 3.934 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.905 11.189 2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.088 13.614 4.812 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.187 12.118 5.086 1.00 0.00 H new ATOM 381 N GLU A 29 -3.728 13.863 3.256 1.00 0.00 N ATOM 382 CA GLU A 29 -4.480 15.045 3.655 1.00 0.00 C ATOM 383 C GLU A 29 -3.544 16.222 3.911 1.00 0.00 C ATOM 384 O GLU A 29 -3.913 17.378 3.701 1.00 0.00 O ATOM 385 CB GLU A 29 -5.301 14.748 4.910 1.00 0.00 C ATOM 386 CG GLU A 29 -4.519 14.021 5.992 1.00 0.00 C ATOM 387 CD GLU A 29 -4.984 14.382 7.389 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.092 13.955 7.776 1.00 0.00 O ATOM 389 OE2 GLU A 29 -4.240 15.095 8.096 1.00 0.00 O ATOM 0 H GLU A 29 -3.836 13.064 3.881 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.155 15.311 2.841 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.681 15.686 5.316 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.167 14.147 4.633 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.618 12.945 5.847 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.460 14.260 5.892 1.00 0.00 H new ATOM 396 N ASN A 30 -2.331 15.920 4.365 1.00 0.00 N ATOM 397 CA ASN A 30 -1.342 16.953 4.648 1.00 0.00 C ATOM 398 C ASN A 30 -0.746 17.507 3.357 1.00 0.00 C ATOM 399 O ASN A 30 -0.339 18.668 3.299 1.00 0.00 O ATOM 400 CB ASN A 30 -0.230 16.393 5.537 1.00 0.00 C ATOM 401 CG ASN A 30 -0.751 15.908 6.876 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.654 16.508 7.458 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.180 14.817 7.374 1.00 0.00 N ATOM 0 H ASN A 30 -2.010 14.969 4.544 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.844 17.766 5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.263 15.569 5.022 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.524 17.163 5.701 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.487 14.445 8.273 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.566 14.351 6.858 1.00 0.00 H new ATOM 410 N GLY A 31 -0.698 16.672 2.322 1.00 0.00 N ATOM 411 CA GLY A 31 -0.149 17.104 1.048 1.00 0.00 C ATOM 412 C GLY A 31 1.220 16.509 0.748 1.00 0.00 C ATOM 413 O GLY A 31 1.778 16.746 -0.323 1.00 0.00 O ATOM 0 H GLY A 31 -1.028 15.707 2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.840 16.829 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.074 18.191 1.043 1.00 0.00 H new ATOM 417 N HIS A 32 1.767 15.735 1.686 1.00 0.00 N ATOM 418 CA HIS A 32 3.073 15.116 1.495 1.00 0.00 C ATOM 419 C HIS A 32 2.942 13.806 0.729 1.00 0.00 C ATOM 420 O HIS A 32 1.875 13.193 0.711 1.00 0.00 O ATOM 421 CB HIS A 32 3.748 14.866 2.845 1.00 0.00 C ATOM 422 CG HIS A 32 5.126 14.291 2.728 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.140 14.904 2.022 1.00 0.00 N ATOM 424 CD2 HIS A 32 5.656 13.152 3.231 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.233 14.165 2.096 1.00 0.00 C ATOM 426 NE2 HIS A 32 6.965 13.098 2.824 1.00 0.00 N ATOM 0 H HIS A 32 1.326 15.524 2.581 1.00 0.00 H new ATOM 0 HA HIS A 32 3.690 15.800 0.912 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.801 15.806 3.395 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.129 14.187 3.432 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.144 12.421 3.840 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.184 14.395 1.638 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.625 12.353 3.048 1.00 0.00 H new ATOM 435 N THR A 33 4.028 13.382 0.093 1.00 0.00 N ATOM 436 CA THR A 33 4.023 12.145 -0.677 1.00 0.00 C ATOM 437 C THR A 33 3.866 10.935 0.237 1.00 0.00 C ATOM 438 O THR A 33 4.400 10.905 1.346 1.00 0.00 O ATOM 439 CB THR A 33 5.309 12.014 -1.492 1.00 0.00 C ATOM 440 OG1 THR A 33 5.498 13.148 -2.319 1.00 0.00 O ATOM 441 CG2 THR A 33 5.327 10.788 -2.381 1.00 0.00 C ATOM 0 H THR A 33 4.921 13.875 0.095 1.00 0.00 H new ATOM 0 HA THR A 33 3.173 12.180 -1.358 1.00 0.00 H new ATOM 0 HB THR A 33 6.110 11.925 -0.758 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.327 13.045 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.266 10.753 -2.933 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.233 9.892 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.495 10.836 -3.083 1.00 0.00 H new ATOM 449 N VAL A 34 3.127 9.940 -0.239 1.00 0.00 N ATOM 450 CA VAL A 34 2.893 8.723 0.526 1.00 0.00 C ATOM 451 C VAL A 34 2.712 7.528 -0.399 1.00 0.00 C ATOM 452 O VAL A 34 2.702 7.671 -1.621 1.00 0.00 O ATOM 453 CB VAL A 34 1.650 8.856 1.426 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.898 9.869 2.533 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.432 9.243 0.603 1.00 0.00 C ATOM 0 H VAL A 34 2.678 9.953 -1.155 1.00 0.00 H new ATOM 0 HA VAL A 34 3.770 8.566 1.155 1.00 0.00 H new ATOM 0 HB VAL A 34 1.454 7.888 1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.009 9.949 3.158 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.742 9.544 3.142 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.121 10.841 2.093 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.436 9.332 1.257 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.614 10.198 0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.243 8.477 -0.149 1.00 0.00 H new ATOM 465 N TYR A 35 2.574 6.351 0.190 1.00 0.00 N ATOM 466 CA TYR A 35 2.394 5.124 -0.578 1.00 0.00 C ATOM 467 C TYR A 35 1.042 4.489 -0.268 1.00 0.00 C ATOM 468 O TYR A 35 0.717 4.242 0.893 1.00 0.00 O ATOM 469 CB TYR A 35 3.521 4.140 -0.264 1.00 0.00 C ATOM 470 CG TYR A 35 4.855 4.539 -0.851 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.558 5.629 -0.350 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.413 3.828 -1.906 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.779 5.997 -0.884 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.633 4.190 -2.445 1.00 0.00 C ATOM 475 CZ TYR A 35 7.312 5.275 -1.931 1.00 0.00 C ATOM 476 OH TYR A 35 8.526 5.639 -2.465 1.00 0.00 O ATOM 0 H TYR A 35 2.583 6.217 1.201 1.00 0.00 H new ATOM 0 HA TYR A 35 2.423 5.372 -1.639 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.622 4.050 0.818 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.247 3.155 -0.642 1.00 0.00 H new ATOM 0 HD1 TYR A 35 5.144 6.197 0.470 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.885 2.978 -2.312 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.313 6.846 -0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.053 3.626 -3.265 1.00 0.00 H new ATOM 0 HH TYR A 35 8.759 5.027 -3.194 1.00 0.00 H new ATOM 486 N TYR A 36 0.250 4.235 -1.309 1.00 0.00 N ATOM 487 CA TYR A 36 -1.070 3.638 -1.126 1.00 0.00 C ATOM 488 C TYR A 36 -1.275 2.428 -2.033 1.00 0.00 C ATOM 489 O TYR A 36 -0.527 2.213 -2.985 1.00 0.00 O ATOM 490 CB TYR A 36 -2.160 4.680 -1.392 1.00 0.00 C ATOM 491 CG TYR A 36 -2.629 5.396 -0.146 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.825 6.339 0.481 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.878 5.129 0.404 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.250 6.997 1.619 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.310 5.783 1.542 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.493 6.716 2.146 1.00 0.00 C ATOM 497 OH TYR A 36 -3.921 7.368 3.279 1.00 0.00 O ATOM 0 H TYR A 36 0.497 4.432 -2.279 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.137 3.295 -0.093 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.783 5.415 -2.103 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.013 4.190 -1.862 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.851 6.562 0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.521 4.399 -0.066 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.612 7.728 2.094 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.283 5.565 1.957 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.818 7.055 3.517 1.00 0.00 H new ATOM 507 N CYS A 37 -2.300 1.640 -1.718 1.00 0.00 N ATOM 508 CA CYS A 37 -2.620 0.440 -2.492 1.00 0.00 C ATOM 509 C CYS A 37 -3.779 0.703 -3.448 1.00 0.00 C ATOM 510 O CYS A 37 -4.787 1.298 -3.070 1.00 0.00 O ATOM 511 CB CYS A 37 -2.979 -0.719 -1.558 1.00 0.00 C ATOM 512 SG CYS A 37 -1.534 -1.559 -0.837 1.00 0.00 S ATOM 0 H CYS A 37 -2.925 1.810 -0.930 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.738 0.172 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.608 -0.342 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.572 -1.448 -2.110 1.00 0.00 H new ATOM 517 N ARG A 38 -3.621 0.255 -4.690 1.00 0.00 N ATOM 518 CA ARG A 38 -4.646 0.440 -5.707 1.00 0.00 C ATOM 519 C ARG A 38 -4.933 -0.869 -6.430 1.00 0.00 C ATOM 520 O ARG A 38 -4.023 -1.525 -6.937 1.00 0.00 O ATOM 521 CB ARG A 38 -4.208 1.505 -6.714 1.00 0.00 C ATOM 522 CG ARG A 38 -3.901 2.851 -6.080 1.00 0.00 C ATOM 523 CD ARG A 38 -5.161 3.512 -5.547 1.00 0.00 C ATOM 524 NE ARG A 38 -5.075 4.970 -5.595 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.009 5.791 -5.115 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.110 5.308 -4.549 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.842 7.104 -5.201 1.00 0.00 N ATOM 0 H ARG A 38 -2.790 -0.240 -5.015 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.559 0.771 -5.212 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.323 1.151 -7.243 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.993 1.634 -7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.186 2.718 -5.268 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.430 3.503 -6.816 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.020 3.180 -6.131 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.331 3.192 -4.519 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.248 5.386 -6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.247 4.300 -4.478 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.818 5.946 -4.185 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.000 7.484 -5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.556 7.734 -4.834 1.00 0.00 H new ATOM 541 N ALA A 39 -6.205 -1.243 -6.473 1.00 0.00 N ATOM 542 CA ALA A 39 -6.617 -2.476 -7.134 1.00 0.00 C ATOM 543 C ALA A 39 -6.433 -2.375 -8.645 1.00 0.00 C ATOM 544 O ALA A 39 -6.906 -1.380 -9.232 1.00 0.00 O ATOM 545 CB ALA A 39 -8.065 -2.798 -6.798 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.817 -3.293 -9.228 1.00 0.00 O ATOM 0 H ALA A 39 -6.970 -0.711 -6.058 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.983 -3.284 -6.769 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.358 -3.721 -7.299 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.170 -2.921 -5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.706 -1.983 -7.134 1.00 0.00 H new TER 552 ALA A 39