USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.291 K(o=-0.29,f=-1.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 169:sc= 0 (180deg=-0.0664) USER MOD Single : A 19 GLN : amide:sc= -0.061 K(o=-0.061,f=-1.4!) USER MOD Single : A 20 TYR OH : rot -90:sc= 0.307 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl -157:sc= -0.0669 (180deg=-0.448) 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 -12.795 -0.097 18.789 1.00 1.00 N ATOM 2 CA ALA A 1 -11.456 -0.630 18.451 1.00 1.00 C ATOM 3 C ALA A 1 -11.489 -2.164 18.463 1.00 1.00 C ATOM 4 O ALA A 1 -11.295 -2.765 19.518 1.00 1.00 O ATOM 5 CB ALA A 1 -10.383 -0.048 19.386 1.00 1.00 C ATOM 0 H1 ALA A 1 -12.767 0.943 18.780 1.00 1.00 H new ATOM 0 H2 ALA A 1 -13.488 -0.431 18.090 1.00 1.00 H new ATOM 0 H3 ALA A 1 -13.071 -0.427 19.736 1.00 1.00 H new ATOM 0 HA ALA A 1 -11.183 -0.318 17.443 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -9.408 -0.454 19.118 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -10.364 1.037 19.287 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -10.616 -0.314 20.417 1.00 1.00 H new ATOM 13 N PRO A 2 -11.801 -2.801 17.314 1.00 1.00 N ATOM 14 CA PRO A 2 -11.808 -4.254 17.187 1.00 1.00 C ATOM 15 C PRO A 2 -10.385 -4.816 17.064 1.00 1.00 C ATOM 16 O PRO A 2 -9.981 -5.621 17.897 1.00 1.00 O ATOM 17 CB PRO A 2 -12.679 -4.562 15.965 1.00 1.00 C ATOM 18 CG PRO A 2 -12.646 -3.290 15.113 1.00 1.00 C ATOM 19 CD PRO A 2 -12.207 -2.171 16.062 1.00 1.00 C ATOM 0 HA PRO A 2 -12.216 -4.736 18.075 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -12.291 -5.417 15.411 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -13.698 -4.810 16.261 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -11.950 -3.394 14.280 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -13.626 -3.079 14.685 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -11.382 -1.603 15.632 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -13.023 -1.468 16.232 1.00 1.00 H new ATOM 27 N LEU A 3 -9.638 -4.404 16.028 1.00 1.00 N ATOM 28 CA LEU A 3 -8.281 -4.876 15.731 1.00 1.00 C ATOM 29 C LEU A 3 -7.615 -3.964 14.684 1.00 1.00 C ATOM 30 O LEU A 3 -7.345 -4.376 13.562 1.00 1.00 O ATOM 31 CB LEU A 3 -8.342 -6.378 15.331 1.00 1.00 C ATOM 32 CG LEU A 3 -7.576 -7.274 16.323 1.00 1.00 C ATOM 33 CD1 LEU A 3 -8.242 -8.649 16.425 1.00 1.00 C ATOM 34 CD2 LEU A 3 -6.114 -7.439 15.895 1.00 1.00 C ATOM 0 H LEU A 3 -9.973 -3.714 15.356 1.00 1.00 H new ATOM 0 HA LEU A 3 -7.643 -4.814 16.613 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -9.383 -6.698 15.284 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -7.924 -6.504 14.332 1.00 1.00 H new ATOM 0 HG LEU A 3 -7.601 -6.790 17.300 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -7.689 -9.270 17.130 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -9.268 -8.531 16.773 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -8.244 -9.126 15.445 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -5.595 -8.076 16.611 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -6.074 -7.897 14.907 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -5.632 -6.462 15.862 1.00 1.00 H new ATOM 46 N GLU A 4 -7.374 -2.703 15.066 1.00 1.00 N ATOM 47 CA GLU A 4 -6.791 -1.648 14.220 1.00 1.00 C ATOM 48 C GLU A 4 -7.571 -1.436 12.898 1.00 1.00 C ATOM 49 O GLU A 4 -7.147 -1.892 11.835 1.00 1.00 O ATOM 50 CB GLU A 4 -5.279 -1.908 14.024 1.00 1.00 C ATOM 51 CG GLU A 4 -4.465 -0.608 14.017 1.00 1.00 C ATOM 52 CD GLU A 4 -4.182 -0.165 15.462 1.00 1.00 C ATOM 53 OE1 GLU A 4 -5.115 0.361 16.111 1.00 1.00 O ATOM 54 OE2 GLU A 4 -3.065 -0.445 15.955 1.00 1.00 O ATOM 0 H GLU A 4 -7.587 -2.375 16.008 1.00 1.00 H new ATOM 0 HA GLU A 4 -6.891 -0.694 14.737 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -4.917 -2.557 14.821 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -5.122 -2.438 13.085 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -3.527 -0.758 13.482 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -5.012 0.172 13.488 1.00 1.00 H new ATOM 61 N PRO A 5 -8.740 -0.760 12.938 1.00 1.00 N ATOM 62 CA PRO A 5 -9.571 -0.578 11.752 1.00 1.00 C ATOM 63 C PRO A 5 -8.923 0.375 10.736 1.00 1.00 C ATOM 64 O PRO A 5 -8.108 1.230 11.082 1.00 1.00 O ATOM 65 CB PRO A 5 -10.914 -0.050 12.263 1.00 1.00 C ATOM 66 CG PRO A 5 -10.593 0.604 13.608 1.00 1.00 C ATOM 67 CD PRO A 5 -9.289 -0.044 14.078 1.00 1.00 C ATOM 0 HA PRO A 5 -9.698 -1.516 11.211 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -11.347 0.669 11.567 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.638 -0.857 12.379 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -10.479 1.683 13.502 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -11.395 0.437 14.327 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -8.588 0.711 14.434 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -9.473 -0.724 14.909 1.00 1.00 H new ATOM 75 N GLU A 6 -9.336 0.247 9.472 1.00 1.00 N ATOM 76 CA GLU A 6 -8.900 1.114 8.375 1.00 1.00 C ATOM 77 C GLU A 6 -9.816 2.337 8.232 1.00 1.00 C ATOM 78 O GLU A 6 -10.927 2.344 8.760 1.00 1.00 O ATOM 79 CB GLU A 6 -8.786 0.278 7.086 1.00 1.00 C ATOM 80 CG GLU A 6 -10.095 -0.309 6.526 1.00 1.00 C ATOM 81 CD GLU A 6 -10.885 0.643 5.618 1.00 1.00 C ATOM 82 OE1 GLU A 6 -10.326 1.042 4.570 1.00 1.00 O ATOM 83 OE2 GLU A 6 -12.073 0.884 5.932 1.00 1.00 O ATOM 0 H GLU A 6 -9.994 -0.475 9.178 1.00 1.00 H new ATOM 0 HA GLU A 6 -7.912 1.520 8.593 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -8.335 0.902 6.314 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -8.097 -0.545 7.274 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -9.861 -1.214 5.966 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -10.731 -0.606 7.360 1.00 1.00 H new ATOM 90 N TYR A 7 -9.348 3.379 7.536 1.00 1.00 N ATOM 91 CA TYR A 7 -10.078 4.634 7.327 1.00 1.00 C ATOM 92 C TYR A 7 -9.750 5.211 5.939 1.00 1.00 C ATOM 93 O TYR A 7 -8.661 4.949 5.425 1.00 1.00 O ATOM 94 CB TYR A 7 -9.722 5.646 8.443 1.00 1.00 C ATOM 95 CG TYR A 7 -10.912 6.230 9.195 1.00 1.00 C ATOM 96 CD1 TYR A 7 -11.845 5.370 9.805 1.00 1.00 C ATOM 97 CD2 TYR A 7 -11.086 7.627 9.300 1.00 1.00 C ATOM 98 CE1 TYR A 7 -12.954 5.886 10.495 1.00 1.00 C ATOM 99 CE2 TYR A 7 -12.187 8.154 10.007 1.00 1.00 C ATOM 100 CZ TYR A 7 -13.126 7.279 10.605 1.00 1.00 C ATOM 101 OH TYR A 7 -14.184 7.765 11.309 1.00 1.00 O ATOM 0 H TYR A 7 -8.430 3.373 7.092 1.00 1.00 H new ATOM 0 HA TYR A 7 -11.149 4.437 7.371 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -9.065 5.154 9.161 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -9.155 6.465 8.001 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -11.706 4.301 9.742 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -10.374 8.294 8.838 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -13.674 5.215 10.941 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -12.314 9.223 10.092 1.00 1.00 H new ATOM 0 HH TYR A 7 -14.165 8.745 11.294 1.00 1.00 H new ATOM 111 N PRO A 8 -10.639 6.029 5.342 1.00 1.00 N ATOM 112 CA PRO A 8 -10.387 6.640 4.044 1.00 1.00 C ATOM 113 C PRO A 8 -9.305 7.729 4.128 1.00 1.00 C ATOM 114 O PRO A 8 -9.092 8.333 5.178 1.00 1.00 O ATOM 115 CB PRO A 8 -11.738 7.202 3.588 1.00 1.00 C ATOM 116 CG PRO A 8 -12.541 7.412 4.872 1.00 1.00 C ATOM 117 CD PRO A 8 -11.901 6.488 5.905 1.00 1.00 C ATOM 0 HA PRO A 8 -9.999 5.916 3.328 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -11.611 8.139 3.045 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -12.245 6.510 2.915 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -12.500 8.452 5.196 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -13.592 7.166 4.723 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -11.735 7.016 6.844 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -12.555 5.644 6.125 1.00 1.00 H new ATOM 125 N GLY A 9 -8.660 8.002 2.989 1.00 1.00 N ATOM 126 CA GLY A 9 -7.574 8.977 2.846 1.00 1.00 C ATOM 127 C GLY A 9 -6.382 8.390 2.083 1.00 1.00 C ATOM 128 O GLY A 9 -5.967 7.267 2.350 1.00 1.00 O ATOM 0 H GLY A 9 -8.887 7.534 2.112 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -7.943 9.859 2.322 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -7.248 9.306 3.833 1.00 1.00 H new ATOM 132 N ASP A 10 -5.812 9.164 1.153 1.00 1.00 N ATOM 133 CA ASP A 10 -4.647 8.775 0.347 1.00 1.00 C ATOM 134 C ASP A 10 -3.718 9.985 0.173 1.00 1.00 C ATOM 135 O ASP A 10 -3.879 10.777 -0.754 1.00 1.00 O ATOM 136 CB ASP A 10 -5.093 8.182 -1.005 1.00 1.00 C ATOM 137 CG ASP A 10 -3.947 7.516 -1.790 1.00 1.00 C ATOM 138 OD1 ASP A 10 -2.774 7.631 -1.361 1.00 1.00 O ATOM 139 OD2 ASP A 10 -4.249 6.886 -2.830 1.00 1.00 O ATOM 0 H ASP A 10 -6.155 10.099 0.934 1.00 1.00 H new ATOM 0 HA ASP A 10 -4.089 7.994 0.863 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -5.878 7.447 -0.829 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -5.529 8.974 -1.614 1.00 1.00 H new ATOM 144 N ASN A 11 -2.797 10.160 1.129 1.00 1.00 N ATOM 145 CA ASN A 11 -1.788 11.221 1.156 1.00 1.00 C ATOM 146 C ASN A 11 -0.850 10.997 2.349 1.00 1.00 C ATOM 147 O ASN A 11 -1.130 11.425 3.469 1.00 1.00 O ATOM 148 CB ASN A 11 -2.446 12.624 1.208 1.00 1.00 C ATOM 149 CG ASN A 11 -2.237 13.463 -0.048 1.00 1.00 C ATOM 150 OD1 ASN A 11 -1.686 13.050 -1.059 1.00 1.00 O ATOM 151 ND2 ASN A 11 -2.633 14.718 0.010 1.00 1.00 N ATOM 0 H ASN A 11 -2.734 9.540 1.936 1.00 1.00 H new ATOM 0 HA ASN A 11 -1.205 11.181 0.236 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -3.516 12.504 1.377 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -2.047 13.168 2.064 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -2.480 15.338 -0.785 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -3.093 15.069 0.850 1.00 1.00 H new ATOM 158 N ALA A 12 0.257 10.292 2.117 1.00 1.00 N ATOM 159 CA ALA A 12 1.322 10.095 3.091 1.00 1.00 C ATOM 160 C ALA A 12 2.607 9.659 2.374 1.00 1.00 C ATOM 161 O ALA A 12 2.626 9.455 1.158 1.00 1.00 O ATOM 162 CB ALA A 12 0.860 9.082 4.158 1.00 1.00 C ATOM 0 H ALA A 12 0.439 9.833 1.225 1.00 1.00 H new ATOM 0 HA ALA A 12 1.546 11.029 3.606 1.00 1.00 H new ATOM 0 HB1 ALA A 12 1.656 8.934 4.888 1.00 1.00 H new ATOM 0 HB2 ALA A 12 -0.028 9.464 4.662 1.00 1.00 H new ATOM 0 HB3 ALA A 12 0.625 8.131 3.679 1.00 1.00 H new ATOM 168 N THR A 13 3.681 9.530 3.154 1.00 1.00 N ATOM 169 CA THR A 13 4.983 9.011 2.726 1.00 1.00 C ATOM 170 C THR A 13 4.860 7.696 1.928 1.00 1.00 C ATOM 171 O THR A 13 3.962 6.883 2.186 1.00 1.00 O ATOM 172 CB THR A 13 5.888 8.790 3.948 1.00 1.00 C ATOM 173 OG1 THR A 13 5.274 7.875 4.821 1.00 1.00 O ATOM 174 CG2 THR A 13 6.170 10.074 4.733 1.00 1.00 C ATOM 0 H THR A 13 3.669 9.794 4.139 1.00 1.00 H new ATOM 0 HA THR A 13 5.423 9.756 2.064 1.00 1.00 H new ATOM 0 HB THR A 13 6.838 8.416 3.566 1.00 1.00 H new ATOM 0 HG1 THR A 13 5.849 7.730 5.601 1.00 1.00 H new ATOM 0 HG21 THR A 13 6.814 9.847 5.582 1.00 1.00 H new ATOM 0 HG22 THR A 13 6.666 10.796 4.084 1.00 1.00 H new ATOM 0 HG23 THR A 13 5.231 10.494 5.092 1.00 1.00 H new ATOM 182 N PRO A 14 5.783 7.429 0.980 1.00 1.00 N ATOM 183 CA PRO A 14 5.725 6.224 0.155 1.00 1.00 C ATOM 184 C PRO A 14 6.010 4.936 0.950 1.00 1.00 C ATOM 185 O PRO A 14 5.747 3.844 0.448 1.00 1.00 O ATOM 186 CB PRO A 14 6.713 6.462 -0.993 1.00 1.00 C ATOM 187 CG PRO A 14 7.702 7.501 -0.462 1.00 1.00 C ATOM 188 CD PRO A 14 6.959 8.230 0.658 1.00 1.00 C ATOM 0 HA PRO A 14 4.719 6.058 -0.229 1.00 1.00 H new ATOM 0 HB2 PRO A 14 7.223 5.540 -1.272 1.00 1.00 H new ATOM 0 HB3 PRO A 14 6.201 6.825 -1.884 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.609 7.026 -0.088 1.00 1.00 H new ATOM 0 HG3 PRO A 14 8.006 8.193 -1.248 1.00 1.00 H new ATOM 0 HD2 PRO A 14 7.598 8.346 1.533 1.00 1.00 H new ATOM 0 HD3 PRO A 14 6.669 9.231 0.340 1.00 1.00 H new ATOM 196 N GLU A 15 6.478 5.052 2.203 1.00 1.00 N ATOM 197 CA GLU A 15 6.594 3.942 3.152 1.00 1.00 C ATOM 198 C GLU A 15 5.256 3.561 3.813 1.00 1.00 C ATOM 199 O GLU A 15 5.103 2.419 4.243 1.00 1.00 O ATOM 200 CB GLU A 15 7.669 4.249 4.219 1.00 1.00 C ATOM 201 CG GLU A 15 7.331 5.397 5.191 1.00 1.00 C ATOM 202 CD GLU A 15 7.970 5.220 6.581 1.00 1.00 C ATOM 203 OE1 GLU A 15 7.348 4.528 7.420 1.00 1.00 O ATOM 204 OE2 GLU A 15 9.062 5.795 6.803 1.00 1.00 O ATOM 0 H GLU A 15 6.792 5.942 2.590 1.00 1.00 H new ATOM 0 HA GLU A 15 6.904 3.072 2.573 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.847 3.345 4.801 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.602 4.490 3.710 1.00 1.00 H new ATOM 0 HG2 GLU A 15 7.667 6.340 4.761 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.249 5.465 5.301 1.00 1.00 H new ATOM 211 N GLN A 16 4.279 4.481 3.870 1.00 1.00 N ATOM 212 CA GLN A 16 2.987 4.243 4.515 1.00 1.00 C ATOM 213 C GLN A 16 2.024 3.574 3.534 1.00 1.00 C ATOM 214 O GLN A 16 1.448 2.530 3.835 1.00 1.00 O ATOM 215 CB GLN A 16 2.406 5.569 5.039 1.00 1.00 C ATOM 216 CG GLN A 16 1.247 5.351 6.033 1.00 1.00 C ATOM 217 CD GLN A 16 1.634 5.745 7.458 1.00 1.00 C ATOM 218 OE1 GLN A 16 2.429 5.090 8.111 1.00 1.00 O ATOM 219 NE2 GLN A 16 1.087 6.825 7.988 1.00 1.00 N ATOM 0 H GLN A 16 4.368 5.414 3.467 1.00 1.00 H new ATOM 0 HA GLN A 16 3.129 3.573 5.363 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.196 6.141 5.526 1.00 1.00 H new ATOM 0 HB3 GLN A 16 2.052 6.165 4.198 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.383 5.936 5.717 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.946 4.303 6.015 1.00 1.00 H new ATOM 0 HE21 GLN A 16 0.421 7.377 7.447 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.330 7.106 8.938 1.00 1.00 H new ATOM 228 N MET A 17 1.861 4.153 2.337 1.00 1.00 N ATOM 229 CA MET A 17 0.945 3.621 1.321 1.00 1.00 C ATOM 230 C MET A 17 1.351 2.222 0.832 1.00 1.00 C ATOM 231 O MET A 17 0.497 1.462 0.384 1.00 1.00 O ATOM 232 CB MET A 17 0.813 4.617 0.152 1.00 1.00 C ATOM 233 CG MET A 17 -0.637 4.738 -0.341 1.00 1.00 C ATOM 234 SD MET A 17 -0.989 3.889 -1.905 1.00 1.00 S ATOM 235 CE MET A 17 -0.791 5.276 -3.060 1.00 1.00 C ATOM 0 H MET A 17 2.356 4.997 2.048 1.00 1.00 H new ATOM 0 HA MET A 17 -0.032 3.501 1.789 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.171 5.597 0.468 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.450 4.295 -0.672 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.300 4.341 0.428 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.879 5.795 -0.456 1.00 1.00 H new ATOM 0 HE1 MET A 17 -0.779 4.899 -4.083 1.00 1.00 H new ATOM 0 HE2 MET A 17 -1.622 5.971 -2.940 1.00 1.00 H new ATOM 0 HE3 MET A 17 0.147 5.792 -2.852 1.00 1.00 H new ATOM 245 N ALA A 18 2.624 1.841 1.015 1.00 1.00 N ATOM 246 CA ALA A 18 3.129 0.485 0.817 1.00 1.00 C ATOM 247 C ALA A 18 2.316 -0.580 1.583 1.00 1.00 C ATOM 248 O ALA A 18 2.132 -1.680 1.065 1.00 1.00 O ATOM 249 CB ALA A 18 4.609 0.467 1.222 1.00 1.00 C ATOM 0 H ALA A 18 3.349 2.493 1.314 1.00 1.00 H new ATOM 0 HA ALA A 18 3.021 0.219 -0.235 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.012 -0.536 1.084 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.165 1.170 0.601 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.703 0.755 2.269 1.00 1.00 H new ATOM 255 N GLN A 19 1.783 -0.248 2.768 1.00 1.00 N ATOM 256 CA GLN A 19 0.919 -1.126 3.566 1.00 1.00 C ATOM 257 C GLN A 19 -0.440 -1.344 2.878 1.00 1.00 C ATOM 258 O GLN A 19 -0.806 -2.481 2.572 1.00 1.00 O ATOM 259 CB GLN A 19 0.771 -0.525 4.983 1.00 1.00 C ATOM 260 CG GLN A 19 1.323 -1.424 6.101 1.00 1.00 C ATOM 261 CD GLN A 19 0.295 -2.380 6.703 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.907 -2.207 6.608 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.734 -3.411 7.397 1.00 1.00 N ATOM 0 H GLN A 19 1.945 0.659 3.207 1.00 1.00 H new ATOM 0 HA GLN A 19 1.374 -2.112 3.653 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.285 0.436 5.015 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.284 -0.329 5.175 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.155 -2.006 5.706 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.724 -0.793 6.894 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.737 -3.574 7.489 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.071 -4.046 7.842 1.00 1.00 H new ATOM 272 N TYR A 20 -1.157 -0.249 2.583 1.00 1.00 N ATOM 273 CA TYR A 20 -2.425 -0.270 1.847 1.00 1.00 C ATOM 274 C TYR A 20 -2.294 -0.972 0.498 1.00 1.00 C ATOM 275 O TYR A 20 -3.103 -1.845 0.197 1.00 1.00 O ATOM 276 CB TYR A 20 -2.963 1.153 1.636 1.00 1.00 C ATOM 277 CG TYR A 20 -3.967 1.583 2.684 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.266 1.032 2.674 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.606 2.527 3.662 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.198 1.407 3.663 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.535 2.909 4.646 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.826 2.337 4.658 1.00 1.00 C ATOM 283 OH TYR A 20 -6.692 2.668 5.650 1.00 1.00 O ATOM 0 H TYR A 20 -0.865 0.690 2.855 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.130 -0.835 2.457 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.127 1.852 1.637 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.428 1.214 0.652 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.546 0.323 1.909 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.616 2.958 3.657 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.192 0.985 3.660 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.261 3.640 5.393 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.235 3.434 5.368 1.00 1.00 H new ATOM 293 N ALA A 21 -1.280 -0.611 -0.298 1.00 1.00 N ATOM 294 CA ALA A 21 -1.006 -1.207 -1.601 1.00 1.00 C ATOM 295 C ALA A 21 -0.840 -2.732 -1.509 1.00 1.00 C ATOM 296 O ALA A 21 -1.354 -3.457 -2.364 1.00 1.00 O ATOM 297 CB ALA A 21 0.246 -0.547 -2.188 1.00 1.00 C ATOM 0 H ALA A 21 -0.616 0.120 -0.044 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.857 -1.030 -2.259 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.464 -0.983 -3.163 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.075 0.524 -2.299 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.091 -0.712 -1.520 1.00 1.00 H new ATOM 303 N ALA A 22 -0.167 -3.218 -0.452 1.00 1.00 N ATOM 304 CA ALA A 22 -0.049 -4.640 -0.167 1.00 1.00 C ATOM 305 C ALA A 22 -1.431 -5.273 0.017 1.00 1.00 C ATOM 306 O ALA A 22 -1.786 -6.129 -0.791 1.00 1.00 O ATOM 307 CB ALA A 22 0.864 -4.889 1.042 1.00 1.00 C ATOM 0 H ALA A 22 0.310 -2.624 0.226 1.00 1.00 H new ATOM 0 HA ALA A 22 0.419 -5.124 -1.024 1.00 1.00 H new ATOM 0 HB1 ALA A 22 0.933 -5.960 1.231 1.00 1.00 H new ATOM 0 HB2 ALA A 22 1.858 -4.492 0.835 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.450 -4.392 1.919 1.00 1.00 H new ATOM 313 N GLU A 23 -2.209 -4.848 1.031 1.00 1.00 N ATOM 314 CA GLU A 23 -3.567 -5.362 1.279 1.00 1.00 C ATOM 315 C GLU A 23 -4.425 -5.273 0.007 1.00 1.00 C ATOM 316 O GLU A 23 -5.009 -6.279 -0.386 1.00 1.00 O ATOM 317 CB GLU A 23 -4.251 -4.676 2.478 1.00 1.00 C ATOM 318 CG GLU A 23 -5.610 -5.341 2.833 1.00 1.00 C ATOM 319 CD GLU A 23 -5.652 -6.135 4.151 1.00 1.00 C ATOM 320 OE1 GLU A 23 -4.653 -6.844 4.411 1.00 1.00 O ATOM 321 OE2 GLU A 23 -6.730 -6.129 4.805 1.00 1.00 O ATOM 0 H GLU A 23 -1.912 -4.138 1.701 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.468 -6.414 1.548 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.590 -4.717 3.344 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.412 -3.622 2.249 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -6.372 -4.563 2.877 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.887 -6.012 2.020 1.00 1.00 H new ATOM 328 N LEU A 24 -4.442 -4.123 -0.683 1.00 1.00 N ATOM 329 CA LEU A 24 -5.130 -3.909 -1.960 1.00 1.00 C ATOM 330 C LEU A 24 -4.782 -4.980 -2.998 1.00 1.00 C ATOM 331 O LEU A 24 -5.700 -5.556 -3.578 1.00 1.00 O ATOM 332 CB LEU A 24 -4.867 -2.476 -2.467 1.00 1.00 C ATOM 333 CG LEU A 24 -5.038 -2.260 -3.994 1.00 1.00 C ATOM 334 CD1 LEU A 24 -5.853 -1.004 -4.297 1.00 1.00 C ATOM 335 CD2 LEU A 24 -3.673 -2.148 -4.686 1.00 1.00 C ATOM 0 H LEU A 24 -3.959 -3.288 -0.353 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.202 -4.012 -1.792 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.541 -1.796 -1.945 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.851 -2.193 -2.190 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.573 -3.128 -4.378 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.952 -0.886 -5.376 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.843 -1.096 -3.850 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.347 -0.133 -3.881 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -3.819 -1.997 -5.756 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -3.123 -1.303 -4.272 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.106 -3.065 -4.523 1.00 1.00 H new ATOM 347 N ARG A 25 -3.497 -5.270 -3.245 1.00 1.00 N ATOM 348 CA ARG A 25 -3.090 -6.317 -4.195 1.00 1.00 C ATOM 349 C ARG A 25 -3.749 -7.661 -3.859 1.00 1.00 C ATOM 350 O ARG A 25 -4.195 -8.373 -4.759 1.00 1.00 O ATOM 351 CB ARG A 25 -1.550 -6.399 -4.233 1.00 1.00 C ATOM 352 CG ARG A 25 -1.026 -7.714 -4.830 1.00 1.00 C ATOM 353 CD ARG A 25 0.502 -7.724 -4.914 1.00 1.00 C ATOM 354 NE ARG A 25 1.015 -9.103 -5.025 1.00 1.00 N ATOM 355 CZ ARG A 25 2.249 -9.518 -4.771 1.00 1.00 C ATOM 356 NH1 ARG A 25 3.197 -8.683 -4.409 1.00 1.00 N ATOM 357 NH2 ARG A 25 2.554 -10.792 -4.886 1.00 1.00 N ATOM 0 H ARG A 25 -2.716 -4.791 -2.797 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.438 -6.058 -5.195 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.163 -5.564 -4.816 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.162 -6.288 -3.220 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.363 -8.552 -4.219 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.447 -7.856 -5.825 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.826 -7.141 -5.776 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.922 -7.246 -4.029 1.00 1.00 H new ATOM 0 HE ARG A 25 0.349 -9.813 -5.330 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.992 -7.688 -4.317 1.00 1.00 H new ATOM 0 HH12 ARG A 25 4.137 -9.030 -4.220 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.841 -11.463 -5.171 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.504 -11.109 -4.690 1.00 1.00 H new ATOM 371 N ARG A 26 -3.817 -8.001 -2.566 1.00 1.00 N ATOM 372 CA ARG A 26 -4.464 -9.227 -2.071 1.00 1.00 C ATOM 373 C ARG A 26 -5.981 -9.133 -2.250 1.00 1.00 C ATOM 374 O ARG A 26 -6.594 -10.061 -2.773 1.00 1.00 O ATOM 375 CB ARG A 26 -4.095 -9.541 -0.602 1.00 1.00 C ATOM 376 CG ARG A 26 -2.771 -8.922 -0.136 1.00 1.00 C ATOM 377 CD ARG A 26 -2.159 -9.544 1.118 1.00 1.00 C ATOM 378 NE ARG A 26 -1.105 -10.509 0.760 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.538 -11.404 1.554 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.903 -11.541 2.806 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.412 -12.183 1.094 1.00 1.00 N ATOM 0 H ARG A 26 -3.420 -7.426 -1.823 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.088 -10.058 -2.668 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -4.896 -9.185 0.045 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.041 -10.622 -0.477 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.048 -8.999 -0.948 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.932 -7.860 0.048 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.742 -8.761 1.752 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.935 -10.044 1.698 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.776 -10.485 -0.205 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.640 -10.950 3.190 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.450 -12.239 3.396 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.715 -12.100 0.124 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.848 -12.872 1.707 1.00 1.00 H new ATOM 395 N TYR A 27 -6.556 -7.990 -1.857 1.00 1.00 N ATOM 396 CA TYR A 27 -7.967 -7.643 -1.973 1.00 1.00 C ATOM 397 C TYR A 27 -8.447 -7.804 -3.407 1.00 1.00 C ATOM 398 O TYR A 27 -9.401 -8.528 -3.614 1.00 1.00 O ATOM 399 CB TYR A 27 -8.231 -6.218 -1.462 1.00 1.00 C ATOM 400 CG TYR A 27 -9.652 -5.993 -0.979 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.660 -5.577 -1.873 1.00 1.00 C ATOM 402 CD2 TYR A 27 -9.956 -6.181 0.383 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.959 -5.312 -1.393 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.252 -5.918 0.867 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.253 -5.462 -0.020 1.00 1.00 C ATOM 406 OH TYR A 27 -13.492 -5.134 0.440 1.00 1.00 O ATOM 0 H TYR A 27 -6.012 -7.243 -1.425 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.534 -8.331 -1.347 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.541 -6.001 -0.646 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.012 -5.509 -2.261 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.437 -5.462 -2.923 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.190 -6.529 1.061 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.731 -4.993 -2.077 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.480 -6.064 1.912 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.536 -5.295 1.406 1.00 1.00 H new ATOM 416 N ILE A 28 -7.761 -7.208 -4.392 1.00 1.00 N ATOM 417 CA ILE A 28 -8.028 -7.335 -5.830 1.00 1.00 C ATOM 418 C ILE A 28 -8.237 -8.797 -6.237 1.00 1.00 C ATOM 419 O ILE A 28 -9.263 -9.125 -6.837 1.00 1.00 O ATOM 420 CB ILE A 28 -6.892 -6.659 -6.639 1.00 1.00 C ATOM 421 CG1 ILE A 28 -7.142 -5.134 -6.676 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.770 -7.265 -8.048 1.00 1.00 C ATOM 423 CD1 ILE A 28 -6.083 -4.347 -7.459 1.00 1.00 C ATOM 0 H ILE A 28 -6.968 -6.596 -4.198 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.960 -6.818 -6.060 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.936 -6.843 -6.149 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -8.120 -4.947 -7.119 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.178 -4.757 -5.654 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.964 -6.769 -8.589 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.552 -8.330 -7.968 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.708 -7.126 -8.586 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -6.329 -3.285 -7.438 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -5.105 -4.501 -7.004 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -6.062 -4.694 -8.492 1.00 1.00 H new ATOM 435 N ASN A 29 -7.273 -9.666 -5.911 1.00 1.00 N ATOM 436 CA ASN A 29 -7.348 -11.089 -6.219 1.00 1.00 C ATOM 437 C ASN A 29 -8.562 -11.736 -5.527 1.00 1.00 C ATOM 438 O ASN A 29 -9.331 -12.449 -6.164 1.00 1.00 O ATOM 439 CB ASN A 29 -6.015 -11.743 -5.822 1.00 1.00 C ATOM 440 CG ASN A 29 -5.853 -13.107 -6.470 1.00 1.00 C ATOM 441 OD1 ASN A 29 -5.688 -13.222 -7.672 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.870 -14.174 -5.698 1.00 1.00 N ATOM 0 H ASN A 29 -6.418 -9.396 -5.425 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.500 -11.241 -7.288 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.188 -11.097 -6.118 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -5.967 -11.845 -4.738 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.745 -15.101 -6.106 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -6.008 -14.074 -4.692 1.00 1.00 H new ATOM 449 N MET A 30 -8.770 -11.415 -4.244 1.00 1.00 N ATOM 450 CA MET A 30 -9.929 -11.805 -3.427 1.00 1.00 C ATOM 451 C MET A 30 -11.273 -11.185 -3.860 1.00 1.00 C ATOM 452 O MET A 30 -12.324 -11.672 -3.454 1.00 1.00 O ATOM 453 CB MET A 30 -9.618 -11.444 -1.966 1.00 1.00 C ATOM 454 CG MET A 30 -8.946 -12.611 -1.235 1.00 1.00 C ATOM 455 SD MET A 30 -10.094 -13.692 -0.339 1.00 1.00 S ATOM 456 CE MET A 30 -10.622 -12.552 0.972 1.00 1.00 C ATOM 0 H MET A 30 -8.103 -10.848 -3.721 1.00 1.00 H new ATOM 0 HA MET A 30 -10.070 -12.877 -3.563 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.967 -10.570 -1.936 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.540 -11.173 -1.452 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.394 -13.209 -1.960 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.217 -12.211 -0.530 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.987 -13.123 1.826 1.00 1.00 H new ATOM 0 HE2 MET A 30 -9.777 -11.937 1.281 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.420 -11.911 0.597 1.00 1.00 H new ATOM 466 N LEU A 31 -11.248 -10.153 -4.703 1.00 1.00 N ATOM 467 CA LEU A 31 -12.384 -9.436 -5.282 1.00 1.00 C ATOM 468 C LEU A 31 -12.648 -9.923 -6.718 1.00 1.00 C ATOM 469 O LEU A 31 -13.695 -9.623 -7.286 1.00 1.00 O ATOM 470 CB LEU A 31 -12.077 -7.918 -5.146 1.00 1.00 C ATOM 471 CG LEU A 31 -12.656 -6.950 -6.183 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.169 -6.754 -6.080 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.963 -5.583 -6.091 1.00 1.00 C ATOM 0 H LEU A 31 -10.361 -9.766 -5.025 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.319 -9.634 -4.758 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.427 -7.598 -4.165 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -10.994 -7.799 -5.153 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.463 -7.415 -7.150 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.498 -6.055 -6.849 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.670 -7.711 -6.221 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.418 -6.356 -5.096 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.388 -4.909 -6.835 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.113 -5.165 -5.095 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.896 -5.703 -6.277 1.00 1.00 H new ATOM 485 N THR A 32 -11.735 -10.709 -7.310 1.00 1.00 N ATOM 486 CA THR A 32 -11.812 -11.177 -8.706 1.00 1.00 C ATOM 487 C THR A 32 -11.925 -10.001 -9.703 1.00 1.00 C ATOM 488 O THR A 32 -12.415 -10.166 -10.819 1.00 1.00 O ATOM 489 CB THR A 32 -12.941 -12.228 -8.851 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.922 -13.113 -7.751 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.817 -13.141 -10.074 1.00 1.00 C ATOM 0 H THR A 32 -10.904 -11.045 -6.823 1.00 1.00 H new ATOM 0 HA THR A 32 -10.878 -11.675 -8.966 1.00 1.00 H new ATOM 0 HB THR A 32 -13.847 -11.628 -8.932 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.640 -13.773 -7.850 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.651 -13.842 -10.091 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.832 -12.538 -10.982 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.879 -13.694 -10.022 1.00 1.00 H new ATOM 499 N ARG A 33 -11.473 -8.794 -9.313 1.00 1.00 N ATOM 500 CA ARG A 33 -11.567 -7.565 -10.116 1.00 1.00 C ATOM 501 C ARG A 33 -10.212 -6.839 -10.146 1.00 1.00 C ATOM 502 O ARG A 33 -9.924 -6.044 -9.249 1.00 1.00 O ATOM 503 CB ARG A 33 -12.721 -6.660 -9.626 1.00 1.00 C ATOM 504 CG ARG A 33 -13.372 -5.875 -10.775 1.00 1.00 C ATOM 505 CD ARG A 33 -14.739 -6.465 -11.161 1.00 1.00 C ATOM 506 NE ARG A 33 -15.848 -5.750 -10.497 1.00 1.00 N ATOM 507 CZ ARG A 33 -17.139 -5.840 -10.795 1.00 1.00 C ATOM 508 NH1 ARG A 33 -17.591 -6.671 -11.706 1.00 1.00 N ATOM 509 NH2 ARG A 33 -18.008 -5.065 -10.188 1.00 1.00 N ATOM 0 H ARG A 33 -11.023 -8.645 -8.410 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.809 -7.836 -11.144 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.476 -7.272 -9.133 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -12.341 -5.961 -8.881 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -13.495 -4.833 -10.480 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -12.713 -5.885 -11.643 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -14.867 -6.411 -12.242 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -14.771 -7.520 -10.888 1.00 1.00 H new ATOM 0 HE ARG A 33 -15.597 -5.124 -9.732 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -16.943 -7.275 -12.212 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -18.590 -6.712 -11.908 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -17.691 -4.394 -9.488 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -19.000 -5.134 -10.417 1.00 1.00 H new ATOM 523 N PRO A 34 -9.349 -7.126 -11.139 1.00 1.00 N ATOM 524 CA PRO A 34 -8.063 -6.454 -11.281 1.00 1.00 C ATOM 525 C PRO A 34 -8.215 -4.989 -11.698 1.00 1.00 C ATOM 526 O PRO A 34 -9.199 -4.602 -12.327 1.00 1.00 O ATOM 527 CB PRO A 34 -7.263 -7.294 -12.276 1.00 1.00 C ATOM 528 CG PRO A 34 -8.308 -8.064 -13.085 1.00 1.00 C ATOM 529 CD PRO A 34 -9.569 -8.074 -12.220 1.00 1.00 C ATOM 0 HA PRO A 34 -7.535 -6.392 -10.329 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.652 -6.663 -12.922 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.585 -7.974 -11.761 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -8.494 -7.582 -14.045 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -7.970 -9.078 -13.298 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -10.443 -7.793 -12.808 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -9.758 -9.072 -11.825 1.00 1.00 H new ATOM 537 N ARG A 35 -7.206 -4.177 -11.350 1.00 1.00 N ATOM 538 CA ARG A 35 -7.148 -2.745 -11.676 1.00 1.00 C ATOM 539 C ARG A 35 -6.283 -2.447 -12.906 1.00 1.00 C ATOM 540 O ARG A 35 -6.541 -1.461 -13.586 1.00 1.00 O ATOM 541 CB ARG A 35 -6.644 -1.968 -10.450 1.00 1.00 C ATOM 542 CG ARG A 35 -6.992 -0.466 -10.488 1.00 1.00 C ATOM 543 CD ARG A 35 -8.050 -0.063 -9.445 1.00 1.00 C ATOM 544 NE ARG A 35 -9.412 -0.015 -10.012 1.00 1.00 N ATOM 545 CZ ARG A 35 -10.004 1.047 -10.556 1.00 1.00 C ATOM 546 NH1 ARG A 35 -9.370 2.185 -10.735 1.00 1.00 N ATOM 547 NH2 ARG A 35 -11.260 0.978 -10.931 1.00 1.00 N ATOM 0 H ARG A 35 -6.394 -4.503 -10.825 1.00 1.00 H new ATOM 0 HA ARG A 35 -8.156 -2.421 -11.933 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -7.071 -2.409 -9.549 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -5.562 -2.081 -10.378 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -6.085 0.115 -10.320 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -7.355 -0.209 -11.483 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -8.029 -0.773 -8.618 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -7.796 0.914 -9.034 1.00 1.00 H new ATOM 0 HE ARG A 35 -9.953 -0.880 -9.985 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -8.394 2.274 -10.454 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -9.855 2.978 -11.155 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -11.783 0.111 -10.806 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -11.713 1.791 -11.348 1.00 1.00 H new ATOM 561 N TYR A 36 -5.308 -3.322 -13.192 1.00 1.00 N ATOM 562 CA TYR A 36 -4.410 -3.298 -14.352 1.00 1.00 C ATOM 563 C TYR A 36 -3.762 -1.919 -14.603 1.00 1.00 C ATOM 564 O TYR A 36 -4.117 -1.151 -15.488 1.00 1.00 O ATOM 565 CB TYR A 36 -5.139 -3.904 -15.569 1.00 1.00 C ATOM 566 CG TYR A 36 -4.433 -5.099 -16.181 1.00 1.00 C ATOM 567 CD1 TYR A 36 -4.615 -6.380 -15.624 1.00 1.00 C ATOM 568 CD2 TYR A 36 -3.616 -4.936 -17.316 1.00 1.00 C ATOM 569 CE1 TYR A 36 -4.000 -7.501 -16.211 1.00 1.00 C ATOM 570 CE2 TYR A 36 -3.005 -6.055 -17.915 1.00 1.00 C ATOM 571 CZ TYR A 36 -3.204 -7.344 -17.366 1.00 1.00 C ATOM 572 OH TYR A 36 -2.638 -8.438 -17.945 1.00 1.00 O ATOM 0 H TYR A 36 -5.115 -4.115 -12.580 1.00 1.00 H new ATOM 0 HA TYR A 36 -3.545 -3.927 -14.143 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -6.142 -4.204 -15.266 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -5.253 -3.133 -16.331 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -5.229 -6.502 -14.744 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.457 -3.951 -17.728 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -4.137 -8.481 -15.778 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.386 -5.929 -18.791 1.00 1.00 H new ATOM 0 HH TYR A 36 -2.122 -8.162 -18.731 1.00 1.00 H new HETATM 582 N NH2 A 37 -2.754 -1.564 -13.825 1.00 1.00 N TER 585 NH2 A 37