USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 Single : A 1 ASP N :NH3+ -166:sc= -0.321 (180deg=-1.55!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot -40:sc= 1.24 USER MOD Single : A 9 GLN : amide:sc= -0.901 K(o=-0.9,f=-1.5) USER MOD Single : A 11 ASN : amide:sc= -1.56 K(o=-1.6,f=-9.8!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= -1.08 K(o=-1.1,f=-2.3!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.659 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -157:sc= -0.0182 (180deg=-0.785) USER MOD Single : A 33 ASN : amide:sc= -1.56 K(o=-1.6,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.877 -10.882 -2.208 1.00 0.70 N ATOM 2 CA ASP A 1 -0.402 -10.837 -3.597 1.00 0.66 C ATOM 3 C ASP A 1 0.552 -9.670 -3.846 1.00 0.47 C ATOM 4 O ASP A 1 1.215 -9.250 -2.912 1.00 0.65 O ATOM 5 CB ASP A 1 -1.636 -10.723 -4.502 1.00 1.06 C ATOM 6 CG ASP A 1 -2.158 -9.302 -4.345 1.00 3.32 C ATOM 7 OD1 ASP A 1 -2.260 -8.892 -3.163 1.00 4.73 O ATOM 8 OD2 ASP A 1 -2.198 -8.596 -5.372 1.00 4.31 O ATOM 0 H1 ASP A 1 -1.321 -11.804 -2.023 1.00 0.70 H new ATOM 0 H2 ASP A 1 -0.073 -10.749 -1.562 1.00 0.70 H new ATOM 0 H3 ASP A 1 -1.574 -10.125 -2.055 1.00 0.70 H new ATOM 0 HA ASP A 1 0.163 -11.744 -3.814 1.00 0.66 H new ATOM 0 HB2 ASP A 1 -1.376 -10.928 -5.540 1.00 1.06 H new ATOM 0 HB3 ASP A 1 -2.396 -11.449 -4.215 1.00 1.06 H new ATOM 13 N LEU A 2 0.623 -9.150 -5.079 1.00 0.50 N ATOM 14 CA LEU A 2 1.379 -7.952 -5.416 1.00 0.43 C ATOM 15 C LEU A 2 0.837 -6.747 -4.650 1.00 0.37 C ATOM 16 O LEU A 2 1.596 -5.947 -4.102 1.00 0.44 O ATOM 17 CB LEU A 2 1.327 -7.670 -6.928 1.00 0.46 C ATOM 18 CG LEU A 2 1.732 -8.834 -7.845 1.00 0.71 C ATOM 19 CD1 LEU A 2 1.740 -8.330 -9.293 1.00 1.52 C ATOM 20 CD2 LEU A 2 3.116 -9.392 -7.496 1.00 1.33 C ATOM 0 H LEU A 2 0.145 -9.563 -5.880 1.00 0.50 H new ATOM 0 HA LEU A 2 2.417 -8.123 -5.131 1.00 0.43 H new ATOM 0 HB2 LEU A 2 0.312 -7.366 -7.186 1.00 0.46 H new ATOM 0 HB3 LEU A 2 1.978 -6.822 -7.142 1.00 0.46 H new ATOM 0 HG LEU A 2 1.012 -9.641 -7.711 1.00 0.71 H new ATOM 0 HD11 LEU A 2 2.026 -9.144 -9.960 1.00 1.52 H new ATOM 0 HD12 LEU A 2 0.745 -7.974 -9.560 1.00 1.52 H new ATOM 0 HD13 LEU A 2 2.455 -7.513 -9.390 1.00 1.52 H new ATOM 0 HD21 LEU A 2 3.358 -10.213 -8.171 1.00 1.33 H new ATOM 0 HD22 LEU A 2 3.862 -8.605 -7.600 1.00 1.33 H new ATOM 0 HD23 LEU A 2 3.113 -9.756 -6.469 1.00 1.33 H new ATOM 32 N CYS A 3 -0.485 -6.610 -4.632 1.00 0.29 N ATOM 33 CA CYS A 3 -1.163 -5.540 -3.921 1.00 0.25 C ATOM 34 C CYS A 3 -0.813 -5.584 -2.441 1.00 0.29 C ATOM 35 O CYS A 3 -0.191 -4.662 -1.918 1.00 0.33 O ATOM 36 CB CYS A 3 -2.676 -5.641 -4.088 1.00 0.30 C ATOM 37 SG CYS A 3 -3.569 -4.474 -3.030 1.00 0.32 S ATOM 0 H CYS A 3 -1.119 -7.246 -5.116 1.00 0.29 H new ATOM 0 HA CYS A 3 -0.827 -4.594 -4.346 1.00 0.25 H new ATOM 0 HB2 CYS A 3 -2.937 -5.455 -5.130 1.00 0.30 H new ATOM 0 HB3 CYS A 3 -2.997 -6.656 -3.856 1.00 0.30 H new ATOM 42 N GLU A 4 -1.174 -6.682 -1.776 1.00 0.32 N ATOM 43 CA GLU A 4 -0.788 -6.903 -0.383 1.00 0.35 C ATOM 44 C GLU A 4 0.708 -6.628 -0.220 1.00 0.32 C ATOM 45 O GLU A 4 1.100 -5.798 0.596 1.00 0.36 O ATOM 46 CB GLU A 4 -1.137 -8.338 -0.003 1.00 0.40 C ATOM 47 CG GLU A 4 -0.432 -8.933 1.225 1.00 0.40 C ATOM 48 CD GLU A 4 -0.557 -10.448 1.217 1.00 1.12 C ATOM 49 OE1 GLU A 4 -0.109 -11.029 0.201 1.00 2.01 O ATOM 50 OE2 GLU A 4 -1.124 -10.989 2.187 1.00 1.86 O ATOM 0 H GLU A 4 -1.734 -7.433 -2.181 1.00 0.32 H new ATOM 0 HA GLU A 4 -1.327 -6.226 0.280 1.00 0.35 H new ATOM 0 HB2 GLU A 4 -2.212 -8.390 0.167 1.00 0.40 H new ATOM 0 HB3 GLU A 4 -0.919 -8.976 -0.859 1.00 0.40 H new ATOM 0 HG2 GLU A 4 0.620 -8.647 1.224 1.00 0.40 H new ATOM 0 HG3 GLU A 4 -0.871 -8.529 2.137 1.00 0.40 H new ATOM 57 N GLN A 5 1.554 -7.309 -1.002 1.00 0.31 N ATOM 58 CA GLN A 5 2.997 -7.120 -0.923 1.00 0.33 C ATOM 59 C GLN A 5 3.397 -5.639 -0.982 1.00 0.26 C ATOM 60 O GLN A 5 4.273 -5.227 -0.226 1.00 0.35 O ATOM 61 CB GLN A 5 3.685 -7.930 -2.028 1.00 0.46 C ATOM 62 CG GLN A 5 5.207 -7.805 -2.005 1.00 1.75 C ATOM 63 CD GLN A 5 5.835 -8.667 -3.095 1.00 2.34 C ATOM 64 OE1 GLN A 5 5.746 -8.344 -4.275 1.00 3.06 O ATOM 65 NE2 GLN A 5 6.459 -9.779 -2.720 1.00 3.25 N ATOM 0 H GLN A 5 1.258 -7.996 -1.696 1.00 0.31 H new ATOM 0 HA GLN A 5 3.332 -7.486 0.048 1.00 0.33 H new ATOM 0 HB2 GLN A 5 3.411 -8.980 -1.924 1.00 0.46 H new ATOM 0 HB3 GLN A 5 3.314 -7.598 -2.998 1.00 0.46 H new ATOM 0 HG2 GLN A 5 5.494 -6.763 -2.148 1.00 1.75 H new ATOM 0 HG3 GLN A 5 5.587 -8.109 -1.030 1.00 1.75 H new ATOM 0 HE21 GLN A 5 6.517 -10.022 -1.731 1.00 3.25 H new ATOM 0 HE22 GLN A 5 6.879 -10.389 -3.421 1.00 3.25 H new ATOM 74 N SER A 6 2.785 -4.822 -1.848 1.00 0.27 N ATOM 75 CA SER A 6 3.107 -3.398 -1.883 1.00 0.41 C ATOM 76 C SER A 6 2.816 -2.703 -0.556 1.00 0.42 C ATOM 77 O SER A 6 3.561 -1.813 -0.158 1.00 0.53 O ATOM 78 CB SER A 6 2.482 -2.669 -3.067 1.00 0.71 C ATOM 79 OG SER A 6 1.081 -2.554 -3.028 1.00 1.32 O ATOM 0 H SER A 6 2.078 -5.119 -2.520 1.00 0.27 H new ATOM 0 HA SER A 6 4.185 -3.344 -2.036 1.00 0.41 H new ATOM 0 HB2 SER A 6 2.911 -1.669 -3.125 1.00 0.71 H new ATOM 0 HB3 SER A 6 2.762 -3.190 -3.983 1.00 0.71 H new ATOM 0 HG SER A 6 0.694 -3.388 -2.688 1.00 1.32 H new ATOM 85 N ALA A 7 1.776 -3.138 0.153 1.00 0.45 N ATOM 86 CA ALA A 7 1.510 -2.644 1.492 1.00 0.56 C ATOM 87 C ALA A 7 2.631 -3.135 2.392 1.00 0.60 C ATOM 88 O ALA A 7 3.284 -2.359 3.077 1.00 0.75 O ATOM 89 CB ALA A 7 0.143 -3.123 2.003 1.00 0.56 C ATOM 0 H ALA A 7 1.107 -3.831 -0.182 1.00 0.45 H new ATOM 0 HA ALA A 7 1.475 -1.555 1.489 1.00 0.56 H new ATOM 0 HB1 ALA A 7 -0.026 -2.736 3.008 1.00 0.56 H new ATOM 0 HB2 ALA A 7 -0.641 -2.761 1.338 1.00 0.56 H new ATOM 0 HB3 ALA A 7 0.125 -4.213 2.026 1.00 0.56 H new ATOM 95 N LEU A 8 2.861 -4.444 2.352 1.00 0.52 N ATOM 96 CA LEU A 8 3.770 -5.154 3.231 1.00 0.60 C ATOM 97 C LEU A 8 5.182 -4.552 3.184 1.00 0.63 C ATOM 98 O LEU A 8 5.819 -4.378 4.217 1.00 0.70 O ATOM 99 CB LEU A 8 3.773 -6.644 2.840 1.00 0.62 C ATOM 100 CG LEU A 8 3.647 -7.646 3.993 1.00 1.10 C ATOM 101 CD1 LEU A 8 4.086 -9.032 3.509 1.00 1.62 C ATOM 102 CD2 LEU A 8 4.437 -7.287 5.260 1.00 2.28 C ATOM 0 H LEU A 8 2.400 -5.057 1.680 1.00 0.52 H new ATOM 0 HA LEU A 8 3.429 -5.055 4.262 1.00 0.60 H new ATOM 0 HB2 LEU A 8 2.952 -6.817 2.144 1.00 0.62 H new ATOM 0 HB3 LEU A 8 4.697 -6.855 2.302 1.00 0.62 H new ATOM 0 HG LEU A 8 2.596 -7.626 4.282 1.00 1.10 H new ATOM 0 HD11 LEU A 8 3.998 -9.748 4.326 1.00 1.62 H new ATOM 0 HD12 LEU A 8 3.450 -9.347 2.681 1.00 1.62 H new ATOM 0 HD13 LEU A 8 5.123 -8.989 3.175 1.00 1.62 H new ATOM 0 HD21 LEU A 8 4.282 -8.057 6.016 1.00 2.28 H new ATOM 0 HD22 LEU A 8 5.498 -7.222 5.021 1.00 2.28 H new ATOM 0 HD23 LEU A 8 4.092 -6.327 5.644 1.00 2.28 H new ATOM 114 N GLN A 9 5.679 -4.248 1.978 1.00 0.61 N ATOM 115 CA GLN A 9 6.996 -3.650 1.763 1.00 0.62 C ATOM 116 C GLN A 9 6.976 -2.116 1.885 1.00 0.62 C ATOM 117 O GLN A 9 7.985 -1.475 1.603 1.00 0.65 O ATOM 118 CB GLN A 9 7.551 -4.092 0.391 1.00 0.65 C ATOM 119 CG GLN A 9 8.455 -5.332 0.457 1.00 0.84 C ATOM 120 CD GLN A 9 7.722 -6.657 0.286 1.00 0.85 C ATOM 121 OE1 GLN A 9 7.909 -7.352 -0.706 1.00 1.51 O ATOM 122 NE2 GLN A 9 6.907 -7.039 1.261 1.00 1.30 N ATOM 0 H GLN A 9 5.166 -4.415 1.112 1.00 0.61 H new ATOM 0 HA GLN A 9 7.657 -4.010 2.552 1.00 0.62 H new ATOM 0 HB2 GLN A 9 6.716 -4.298 -0.279 1.00 0.65 H new ATOM 0 HB3 GLN A 9 8.114 -3.267 -0.046 1.00 0.65 H new ATOM 0 HG2 GLN A 9 9.219 -5.251 -0.317 1.00 0.84 H new ATOM 0 HG3 GLN A 9 8.972 -5.338 1.416 1.00 0.84 H new ATOM 0 HE21 GLN A 9 6.770 -6.440 2.075 1.00 1.30 H new ATOM 0 HE22 GLN A 9 6.417 -7.931 1.196 1.00 1.30 H new ATOM 131 N CYS A 10 5.852 -1.511 2.280 1.00 0.67 N ATOM 132 CA CYS A 10 5.690 -0.063 2.370 1.00 0.66 C ATOM 133 C CYS A 10 5.966 0.617 1.020 1.00 0.60 C ATOM 134 O CYS A 10 6.440 1.750 0.957 1.00 0.73 O ATOM 135 CB CYS A 10 6.517 0.560 3.514 1.00 0.83 C ATOM 136 SG CYS A 10 6.548 -0.252 5.141 1.00 1.71 S ATOM 0 H CYS A 10 5.015 -2.027 2.551 1.00 0.67 H new ATOM 0 HA CYS A 10 4.645 0.121 2.621 1.00 0.66 H new ATOM 0 HB2 CYS A 10 7.548 0.637 3.168 1.00 0.83 H new ATOM 0 HB3 CYS A 10 6.154 1.577 3.663 1.00 0.83 H new ATOM 141 N ASN A 11 5.655 -0.072 -0.080 1.00 0.56 N ATOM 142 CA ASN A 11 5.911 0.389 -1.435 1.00 0.47 C ATOM 143 C ASN A 11 4.747 1.253 -1.912 1.00 0.43 C ATOM 144 O ASN A 11 3.816 0.750 -2.542 1.00 0.39 O ATOM 145 CB ASN A 11 6.133 -0.809 -2.370 1.00 0.46 C ATOM 146 CG ASN A 11 6.404 -0.383 -3.808 1.00 0.35 C ATOM 147 OD1 ASN A 11 6.437 0.800 -4.128 1.00 1.37 O ATOM 148 ND2 ASN A 11 6.554 -1.340 -4.718 1.00 1.73 N ATOM 0 H ASN A 11 5.207 -0.988 -0.046 1.00 0.56 H new ATOM 0 HA ASN A 11 6.817 0.995 -1.447 1.00 0.47 H new ATOM 0 HB2 ASN A 11 6.973 -1.400 -2.005 1.00 0.46 H new ATOM 0 HB3 ASN A 11 5.254 -1.454 -2.345 1.00 0.46 H new ATOM 0 HD21 ASN A 11 6.699 -1.094 -5.697 1.00 1.73 H new ATOM 0 HD22 ASN A 11 6.524 -2.320 -4.437 1.00 1.73 H new ATOM 155 N GLU A 12 4.839 2.562 -1.661 1.00 0.51 N ATOM 156 CA GLU A 12 3.927 3.576 -2.179 1.00 0.52 C ATOM 157 C GLU A 12 3.590 3.340 -3.661 1.00 0.44 C ATOM 158 O GLU A 12 2.429 3.409 -4.062 1.00 0.46 O ATOM 159 CB GLU A 12 4.572 4.957 -1.999 1.00 0.71 C ATOM 160 CG GLU A 12 3.573 6.084 -2.280 1.00 0.89 C ATOM 161 CD GLU A 12 4.270 7.432 -2.330 1.00 2.12 C ATOM 162 OE1 GLU A 12 4.789 7.760 -3.418 1.00 3.19 O ATOM 163 OE2 GLU A 12 4.277 8.098 -1.273 1.00 2.97 O ATOM 0 H GLU A 12 5.575 2.954 -1.073 1.00 0.51 H new ATOM 0 HA GLU A 12 2.991 3.518 -1.623 1.00 0.52 H new ATOM 0 HB2 GLU A 12 4.953 5.052 -0.982 1.00 0.71 H new ATOM 0 HB3 GLU A 12 5.426 5.051 -2.669 1.00 0.71 H new ATOM 0 HG2 GLU A 12 3.067 5.898 -3.227 1.00 0.89 H new ATOM 0 HG3 GLU A 12 2.806 6.096 -1.505 1.00 0.89 H new ATOM 170 N GLN A 13 4.611 3.070 -4.483 1.00 0.43 N ATOM 171 CA GLN A 13 4.430 2.932 -5.921 1.00 0.43 C ATOM 172 C GLN A 13 3.484 1.775 -6.158 1.00 0.39 C ATOM 173 O GLN A 13 2.429 1.925 -6.765 1.00 0.39 O ATOM 174 CB GLN A 13 5.787 2.725 -6.615 1.00 0.47 C ATOM 175 CG GLN A 13 5.738 1.844 -7.875 1.00 0.49 C ATOM 176 CD GLN A 13 6.931 2.093 -8.793 1.00 1.25 C ATOM 177 OE1 GLN A 13 6.767 2.286 -9.992 1.00 2.20 O ATOM 178 NE2 GLN A 13 8.142 2.105 -8.244 1.00 2.18 N ATOM 0 H GLN A 13 5.573 2.943 -4.169 1.00 0.43 H new ATOM 0 HA GLN A 13 4.001 3.838 -6.349 1.00 0.43 H new ATOM 0 HB2 GLN A 13 6.194 3.700 -6.885 1.00 0.47 H new ATOM 0 HB3 GLN A 13 6.480 2.277 -5.902 1.00 0.47 H new ATOM 0 HG2 GLN A 13 5.718 0.794 -7.583 1.00 0.49 H new ATOM 0 HG3 GLN A 13 4.814 2.041 -8.419 1.00 0.49 H new ATOM 0 HE21 GLN A 13 8.250 1.941 -7.243 1.00 2.18 H new ATOM 0 HE22 GLN A 13 8.963 2.278 -8.824 1.00 2.18 H new ATOM 187 N GLY A 14 3.889 0.620 -5.653 1.00 0.39 N ATOM 188 CA GLY A 14 3.105 -0.601 -5.680 1.00 0.39 C ATOM 189 C GLY A 14 1.665 -0.369 -5.198 1.00 0.36 C ATOM 190 O GLY A 14 0.717 -0.802 -5.849 1.00 0.36 O ATOM 0 H GLY A 14 4.796 0.505 -5.202 1.00 0.39 H new ATOM 0 HA2 GLY A 14 3.088 -0.999 -6.695 1.00 0.39 H new ATOM 0 HA3 GLY A 14 3.582 -1.352 -5.051 1.00 0.39 H new ATOM 194 N CYS A 15 1.483 0.357 -4.093 1.00 0.38 N ATOM 195 CA CYS A 15 0.151 0.721 -3.607 1.00 0.40 C ATOM 196 C CYS A 15 -0.715 1.454 -4.645 1.00 0.42 C ATOM 197 O CYS A 15 -1.936 1.455 -4.520 1.00 0.48 O ATOM 198 CB CYS A 15 0.226 1.562 -2.330 1.00 0.45 C ATOM 199 SG CYS A 15 0.666 0.718 -0.791 1.00 0.37 S ATOM 0 H CYS A 15 2.247 0.706 -3.515 1.00 0.38 H new ATOM 0 HA CYS A 15 -0.334 -0.232 -3.395 1.00 0.40 H new ATOM 0 HB2 CYS A 15 0.952 2.358 -2.495 1.00 0.45 H new ATOM 0 HB3 CYS A 15 -0.743 2.039 -2.185 1.00 0.45 H new ATOM 204 N HIS A 16 -0.117 2.092 -5.651 1.00 0.39 N ATOM 205 CA HIS A 16 -0.836 2.633 -6.805 1.00 0.39 C ATOM 206 C HIS A 16 -0.794 1.702 -8.024 1.00 0.31 C ATOM 207 O HIS A 16 -1.755 1.655 -8.787 1.00 0.38 O ATOM 208 CB HIS A 16 -0.276 4.012 -7.170 1.00 0.42 C ATOM 209 CG HIS A 16 -0.716 5.094 -6.223 1.00 0.34 C ATOM 210 ND1 HIS A 16 -1.981 5.631 -6.165 1.00 0.67 N ATOM 211 CD2 HIS A 16 0.067 5.774 -5.329 1.00 0.86 C ATOM 212 CE1 HIS A 16 -1.962 6.616 -5.253 1.00 0.51 C ATOM 213 NE2 HIS A 16 -0.738 6.746 -4.725 1.00 0.67 N ATOM 0 H HIS A 16 0.890 2.249 -5.688 1.00 0.39 H new ATOM 0 HA HIS A 16 -1.883 2.724 -6.516 1.00 0.39 H new ATOM 0 HB2 HIS A 16 0.813 3.965 -7.179 1.00 0.42 H new ATOM 0 HB3 HIS A 16 -0.592 4.271 -8.181 1.00 0.42 H new ATOM 0 HD1 HIS A 16 -2.787 5.335 -6.715 1.00 0.67 H new ATOM 0 HD2 HIS A 16 1.113 5.593 -5.127 1.00 0.86 H new ATOM 0 HE1 HIS A 16 -2.816 7.220 -4.983 1.00 0.51 H new ATOM 221 N ASN A 17 0.331 1.021 -8.255 1.00 0.21 N ATOM 222 CA ASN A 17 0.588 0.261 -9.476 1.00 0.23 C ATOM 223 C ASN A 17 -0.019 -1.135 -9.382 1.00 0.30 C ATOM 224 O ASN A 17 -0.695 -1.596 -10.295 1.00 0.51 O ATOM 225 CB ASN A 17 2.105 0.153 -9.725 1.00 0.33 C ATOM 226 CG ASN A 17 2.558 0.982 -10.921 1.00 0.57 C ATOM 227 OD1 ASN A 17 2.763 0.451 -12.007 1.00 1.04 O ATOM 228 ND2 ASN A 17 2.738 2.285 -10.732 1.00 1.79 N ATOM 0 H ASN A 17 1.100 0.983 -7.586 1.00 0.21 H new ATOM 0 HA ASN A 17 0.123 0.788 -10.309 1.00 0.23 H new ATOM 0 HB2 ASN A 17 2.641 0.482 -8.835 1.00 0.33 H new ATOM 0 HB3 ASN A 17 2.370 -0.891 -9.889 1.00 0.33 H new ATOM 0 HD21 ASN A 17 3.055 2.873 -11.503 1.00 1.79 H new ATOM 0 HD22 ASN A 17 2.559 2.697 -9.816 1.00 1.79 H new ATOM 235 N PHE A 18 0.302 -1.831 -8.293 1.00 0.21 N ATOM 236 CA PHE A 18 -0.057 -3.215 -8.050 1.00 0.24 C ATOM 237 C PHE A 18 -1.465 -3.284 -7.461 1.00 0.24 C ATOM 238 O PHE A 18 -2.271 -4.103 -7.895 1.00 0.30 O ATOM 239 CB PHE A 18 0.965 -3.863 -7.101 1.00 0.25 C ATOM 240 CG PHE A 18 2.436 -3.825 -7.502 1.00 0.27 C ATOM 241 CD1 PHE A 18 2.849 -3.439 -8.794 1.00 1.33 C ATOM 242 CD2 PHE A 18 3.411 -4.210 -6.562 1.00 1.47 C ATOM 243 CE1 PHE A 18 4.216 -3.293 -9.088 1.00 1.35 C ATOM 244 CE2 PHE A 18 4.779 -4.083 -6.860 1.00 1.49 C ATOM 245 CZ PHE A 18 5.182 -3.594 -8.113 1.00 0.45 C ATOM 0 H PHE A 18 0.841 -1.424 -7.529 1.00 0.21 H new ATOM 0 HA PHE A 18 -0.046 -3.765 -8.991 1.00 0.24 H new ATOM 0 HB2 PHE A 18 0.871 -3.380 -6.128 1.00 0.25 H new ATOM 0 HB3 PHE A 18 0.682 -4.907 -6.967 1.00 0.25 H new ATOM 0 HD1 PHE A 18 2.112 -3.255 -9.561 1.00 1.33 H new ATOM 0 HD2 PHE A 18 3.106 -4.606 -5.605 1.00 1.47 H new ATOM 0 HE1 PHE A 18 4.524 -2.949 -10.064 1.00 1.35 H new ATOM 0 HE2 PHE A 18 5.520 -4.362 -6.125 1.00 1.49 H new ATOM 0 HZ PHE A 18 6.231 -3.450 -8.327 1.00 0.45 H new ATOM 255 N CYS A 19 -1.760 -2.455 -6.453 1.00 0.22 N ATOM 256 CA CYS A 19 -3.090 -2.468 -5.847 1.00 0.24 C ATOM 257 C CYS A 19 -4.143 -1.878 -6.776 1.00 0.19 C ATOM 258 O CYS A 19 -3.856 -1.026 -7.615 1.00 0.22 O ATOM 259 CB CYS A 19 -3.128 -1.764 -4.490 1.00 0.28 C ATOM 260 SG CYS A 19 -2.472 -2.701 -3.100 1.00 0.28 S ATOM 0 H CYS A 19 -1.109 -1.781 -6.049 1.00 0.22 H new ATOM 0 HA CYS A 19 -3.328 -3.518 -5.679 1.00 0.24 H new ATOM 0 HB2 CYS A 19 -2.570 -0.831 -4.570 1.00 0.28 H new ATOM 0 HB3 CYS A 19 -4.162 -1.499 -4.269 1.00 0.28 H new ATOM 265 N SER A 20 -5.384 -2.334 -6.596 1.00 0.33 N ATOM 266 CA SER A 20 -6.542 -1.785 -7.276 1.00 0.36 C ATOM 267 C SER A 20 -6.792 -0.367 -6.752 1.00 0.27 C ATOM 268 O SER A 20 -6.309 -0.021 -5.674 1.00 0.34 O ATOM 269 CB SER A 20 -7.738 -2.703 -6.975 1.00 0.65 C ATOM 270 OG SER A 20 -8.110 -2.571 -5.613 1.00 2.62 O ATOM 0 H SER A 20 -5.608 -3.104 -5.965 1.00 0.33 H new ATOM 0 HA SER A 20 -6.389 -1.731 -8.354 1.00 0.36 H new ATOM 0 HB2 SER A 20 -8.579 -2.444 -7.619 1.00 0.65 H new ATOM 0 HB3 SER A 20 -7.478 -3.739 -7.192 1.00 0.65 H new ATOM 0 HG SER A 20 -8.873 -3.156 -5.424 1.00 2.62 H new ATOM 276 N PRO A 21 -7.600 0.455 -7.438 1.00 0.27 N ATOM 277 CA PRO A 21 -8.084 1.701 -6.866 1.00 0.30 C ATOM 278 C PRO A 21 -8.832 1.501 -5.538 1.00 0.31 C ATOM 279 O PRO A 21 -8.916 2.444 -4.752 1.00 0.36 O ATOM 280 CB PRO A 21 -8.976 2.338 -7.935 1.00 0.40 C ATOM 281 CG PRO A 21 -9.348 1.179 -8.860 1.00 0.42 C ATOM 282 CD PRO A 21 -8.129 0.263 -8.780 1.00 0.30 C ATOM 0 HA PRO A 21 -7.247 2.350 -6.607 1.00 0.30 H new ATOM 0 HB2 PRO A 21 -9.862 2.794 -7.493 1.00 0.40 H new ATOM 0 HB3 PRO A 21 -8.449 3.124 -8.475 1.00 0.40 H new ATOM 0 HG2 PRO A 21 -10.254 0.673 -8.527 1.00 0.42 H new ATOM 0 HG3 PRO A 21 -9.529 1.520 -9.879 1.00 0.42 H new ATOM 0 HD2 PRO A 21 -8.406 -0.778 -8.950 1.00 0.30 H new ATOM 0 HD3 PRO A 21 -7.389 0.524 -9.537 1.00 0.30 H new ATOM 290 N GLU A 22 -9.375 0.304 -5.287 1.00 0.34 N ATOM 291 CA GLU A 22 -10.103 0.009 -4.058 1.00 0.43 C ATOM 292 C GLU A 22 -9.118 -0.220 -2.918 1.00 0.39 C ATOM 293 O GLU A 22 -9.293 0.336 -1.833 1.00 0.41 O ATOM 294 CB GLU A 22 -11.045 -1.194 -4.260 1.00 0.50 C ATOM 295 CG GLU A 22 -12.528 -0.784 -4.207 1.00 0.64 C ATOM 296 CD GLU A 22 -13.352 -1.575 -5.218 1.00 2.42 C ATOM 297 OE1 GLU A 22 -13.055 -1.418 -6.423 1.00 3.76 O ATOM 298 OE2 GLU A 22 -14.255 -2.314 -4.773 1.00 3.65 O ATOM 0 H GLU A 22 -9.319 -0.484 -5.933 1.00 0.34 H new ATOM 0 HA GLU A 22 -10.728 0.862 -3.794 1.00 0.43 H new ATOM 0 HB2 GLU A 22 -10.833 -1.662 -5.221 1.00 0.50 H new ATOM 0 HB3 GLU A 22 -10.848 -1.941 -3.491 1.00 0.50 H new ATOM 0 HG2 GLU A 22 -12.919 -0.951 -3.204 1.00 0.64 H new ATOM 0 HG3 GLU A 22 -12.621 0.283 -4.412 1.00 0.64 H new ATOM 305 N ASP A 23 -8.069 -1.011 -3.163 1.00 0.36 N ATOM 306 CA ASP A 23 -7.091 -1.290 -2.120 1.00 0.36 C ATOM 307 C ASP A 23 -6.133 -0.115 -1.957 1.00 0.34 C ATOM 308 O ASP A 23 -5.631 0.101 -0.863 1.00 0.36 O ATOM 309 CB ASP A 23 -6.351 -2.610 -2.370 1.00 0.45 C ATOM 310 CG ASP A 23 -7.019 -3.797 -1.679 1.00 0.50 C ATOM 311 OD1 ASP A 23 -8.263 -3.773 -1.565 1.00 1.44 O ATOM 312 OD2 ASP A 23 -6.270 -4.720 -1.297 1.00 1.69 O ATOM 0 H ASP A 23 -7.881 -1.460 -4.059 1.00 0.36 H new ATOM 0 HA ASP A 23 -7.627 -1.414 -1.179 1.00 0.36 H new ATOM 0 HB2 ASP A 23 -6.303 -2.798 -3.443 1.00 0.45 H new ATOM 0 HB3 ASP A 23 -5.324 -2.519 -2.016 1.00 0.45 H new ATOM 317 N LYS A 24 -5.900 0.669 -3.016 1.00 0.33 N ATOM 318 CA LYS A 24 -5.088 1.884 -3.020 1.00 0.28 C ATOM 319 C LYS A 24 -5.093 2.650 -1.684 1.00 0.31 C ATOM 320 O LYS A 24 -4.038 2.746 -1.062 1.00 0.28 O ATOM 321 CB LYS A 24 -5.488 2.747 -4.228 1.00 0.35 C ATOM 322 CG LYS A 24 -4.894 4.164 -4.263 1.00 0.50 C ATOM 323 CD LYS A 24 -5.370 4.929 -5.512 1.00 0.53 C ATOM 324 CE LYS A 24 -6.864 5.309 -5.529 1.00 2.16 C ATOM 325 NZ LYS A 24 -7.215 6.322 -4.513 1.00 2.31 N ATOM 0 H LYS A 24 -6.292 0.461 -3.934 1.00 0.33 H new ATOM 0 HA LYS A 24 -4.043 1.594 -3.128 1.00 0.28 H new ATOM 0 HB2 LYS A 24 -5.190 2.226 -5.138 1.00 0.35 H new ATOM 0 HB3 LYS A 24 -6.575 2.828 -4.249 1.00 0.35 H new ATOM 0 HG2 LYS A 24 -5.187 4.708 -3.365 1.00 0.50 H new ATOM 0 HG3 LYS A 24 -3.806 4.107 -4.260 1.00 0.50 H new ATOM 0 HD2 LYS A 24 -4.780 5.841 -5.605 1.00 0.53 H new ATOM 0 HD3 LYS A 24 -5.158 4.321 -6.392 1.00 0.53 H new ATOM 0 HE2 LYS A 24 -7.125 5.688 -6.517 1.00 2.16 H new ATOM 0 HE3 LYS A 24 -7.463 4.413 -5.363 1.00 2.16 H new ATOM 0 HZ1 LYS A 24 -8.231 6.536 -4.573 1.00 2.31 H new ATOM 0 HZ2 LYS A 24 -6.994 5.954 -3.566 1.00 2.31 H new ATOM 0 HZ3 LYS A 24 -6.667 7.189 -4.684 1.00 2.31 H new ATOM 339 N PRO A 25 -6.215 3.224 -1.211 1.00 0.41 N ATOM 340 CA PRO A 25 -6.241 3.925 0.064 1.00 0.48 C ATOM 341 C PRO A 25 -5.905 2.977 1.215 1.00 0.49 C ATOM 342 O PRO A 25 -5.117 3.320 2.089 1.00 0.49 O ATOM 343 CB PRO A 25 -7.655 4.492 0.209 1.00 0.59 C ATOM 344 CG PRO A 25 -8.509 3.583 -0.675 1.00 0.59 C ATOM 345 CD PRO A 25 -7.546 3.174 -1.788 1.00 0.48 C ATOM 0 HA PRO A 25 -5.495 4.720 0.095 1.00 0.48 H new ATOM 0 HB2 PRO A 25 -7.990 4.470 1.246 1.00 0.59 H new ATOM 0 HB3 PRO A 25 -7.705 5.530 -0.120 1.00 0.59 H new ATOM 0 HG2 PRO A 25 -8.879 2.718 -0.125 1.00 0.59 H new ATOM 0 HG3 PRO A 25 -9.380 4.107 -1.069 1.00 0.59 H new ATOM 0 HD2 PRO A 25 -7.775 2.172 -2.152 1.00 0.48 H new ATOM 0 HD3 PRO A 25 -7.627 3.849 -2.640 1.00 0.48 H new ATOM 353 N GLY A 26 -6.487 1.779 1.208 1.00 0.52 N ATOM 354 CA GLY A 26 -6.185 0.754 2.197 1.00 0.56 C ATOM 355 C GLY A 26 -4.682 0.475 2.311 1.00 0.51 C ATOM 356 O GLY A 26 -4.195 0.110 3.374 1.00 0.58 O ATOM 0 H GLY A 26 -7.180 1.495 0.516 1.00 0.52 H new ATOM 0 HA2 GLY A 26 -6.568 1.066 3.168 1.00 0.56 H new ATOM 0 HA3 GLY A 26 -6.703 -0.167 1.931 1.00 0.56 H new ATOM 360 N CYS A 27 -3.958 0.555 1.197 1.00 0.41 N ATOM 361 CA CYS A 27 -2.548 0.227 1.099 1.00 0.37 C ATOM 362 C CYS A 27 -1.741 1.476 1.430 1.00 0.32 C ATOM 363 O CYS A 27 -1.082 1.565 2.458 1.00 0.37 O ATOM 364 CB CYS A 27 -2.280 -0.298 -0.318 1.00 0.32 C ATOM 365 SG CYS A 27 -0.619 -0.914 -0.682 1.00 0.31 S ATOM 0 H CYS A 27 -4.356 0.861 0.309 1.00 0.41 H new ATOM 0 HA CYS A 27 -2.253 -0.550 1.804 1.00 0.37 H new ATOM 0 HB2 CYS A 27 -2.988 -1.102 -0.518 1.00 0.32 H new ATOM 0 HB3 CYS A 27 -2.502 0.504 -1.021 1.00 0.32 H new ATOM 370 N LEU A 28 -1.819 2.471 0.546 1.00 0.26 N ATOM 371 CA LEU A 28 -1.045 3.699 0.627 1.00 0.22 C ATOM 372 C LEU A 28 -1.480 4.507 1.807 1.00 0.20 C ATOM 373 O LEU A 28 -0.649 4.956 2.566 1.00 0.25 O ATOM 374 CB LEU A 28 -1.133 4.508 -0.667 1.00 0.20 C ATOM 375 CG LEU A 28 -1.243 6.049 -0.581 1.00 0.26 C ATOM 376 CD1 LEU A 28 -0.127 6.704 -1.392 1.00 0.35 C ATOM 377 CD2 LEU A 28 -2.611 6.492 -1.098 1.00 0.35 C ATOM 0 H LEU A 28 -2.438 2.440 -0.264 1.00 0.26 H new ATOM 0 HA LEU A 28 0.003 3.431 0.761 1.00 0.22 H new ATOM 0 HB2 LEU A 28 -0.251 4.274 -1.262 1.00 0.20 H new ATOM 0 HB3 LEU A 28 -1.998 4.147 -1.223 1.00 0.20 H new ATOM 0 HG LEU A 28 -1.138 6.360 0.458 1.00 0.26 H new ATOM 0 HD11 LEU A 28 -0.216 7.788 -1.323 1.00 0.35 H new ATOM 0 HD12 LEU A 28 0.840 6.393 -0.997 1.00 0.35 H new ATOM 0 HD13 LEU A 28 -0.208 6.399 -2.435 1.00 0.35 H new ATOM 0 HD21 LEU A 28 -2.689 7.578 -1.037 1.00 0.35 H new ATOM 0 HD22 LEU A 28 -2.727 6.177 -2.135 1.00 0.35 H new ATOM 0 HD23 LEU A 28 -3.394 6.038 -0.491 1.00 0.35 H new ATOM 389 N GLY A 29 -2.770 4.746 1.938 1.00 0.21 N ATOM 390 CA GLY A 29 -3.290 5.461 3.098 1.00 0.25 C ATOM 391 C GLY A 29 -2.770 4.836 4.398 1.00 0.28 C ATOM 392 O GLY A 29 -2.442 5.558 5.338 1.00 0.33 O ATOM 0 H GLY A 29 -3.478 4.459 1.262 1.00 0.21 H new ATOM 0 HA2 GLY A 29 -2.994 6.509 3.048 1.00 0.25 H new ATOM 0 HA3 GLY A 29 -4.380 5.437 3.088 1.00 0.25 H new ATOM 396 N MET A 30 -2.642 3.504 4.445 1.00 0.33 N ATOM 397 CA MET A 30 -1.973 2.845 5.558 1.00 0.44 C ATOM 398 C MET A 30 -0.481 3.196 5.582 1.00 0.46 C ATOM 399 O MET A 30 0.001 3.690 6.595 1.00 0.50 O ATOM 400 CB MET A 30 -2.228 1.335 5.556 1.00 0.63 C ATOM 401 CG MET A 30 -3.559 0.916 6.211 1.00 0.99 C ATOM 402 SD MET A 30 -5.117 1.729 5.740 1.00 2.45 S ATOM 403 CE MET A 30 -5.208 3.127 6.884 1.00 3.66 C ATOM 0 H MET A 30 -2.993 2.870 3.727 1.00 0.33 H new ATOM 0 HA MET A 30 -2.403 3.222 6.486 1.00 0.44 H new ATOM 0 HB2 MET A 30 -2.215 0.977 4.526 1.00 0.63 H new ATOM 0 HB3 MET A 30 -1.408 0.839 6.076 1.00 0.63 H new ATOM 0 HG2 MET A 30 -3.685 -0.151 6.029 1.00 0.99 H new ATOM 0 HG3 MET A 30 -3.442 1.044 7.287 1.00 0.99 H new ATOM 0 HE1 MET A 30 -6.245 3.445 6.988 1.00 3.66 H new ATOM 0 HE2 MET A 30 -4.821 2.826 7.858 1.00 3.66 H new ATOM 0 HE3 MET A 30 -4.613 3.954 6.496 1.00 3.66 H new ATOM 413 N VAL A 31 0.262 2.969 4.497 1.00 0.49 N ATOM 414 CA VAL A 31 1.692 3.278 4.439 1.00 0.62 C ATOM 415 C VAL A 31 1.985 4.724 4.880 1.00 0.59 C ATOM 416 O VAL A 31 2.896 4.971 5.664 1.00 0.71 O ATOM 417 CB VAL A 31 2.256 2.938 3.042 1.00 0.72 C ATOM 418 CG1 VAL A 31 3.717 3.382 2.892 1.00 0.79 C ATOM 419 CG2 VAL A 31 2.192 1.428 2.764 1.00 0.79 C ATOM 0 H VAL A 31 -0.109 2.567 3.636 1.00 0.49 H new ATOM 0 HA VAL A 31 2.215 2.647 5.158 1.00 0.62 H new ATOM 0 HB VAL A 31 1.634 3.478 2.328 1.00 0.72 H new ATOM 0 HG11 VAL A 31 4.075 3.124 1.895 1.00 0.79 H new ATOM 0 HG12 VAL A 31 3.786 4.460 3.035 1.00 0.79 H new ATOM 0 HG13 VAL A 31 4.329 2.877 3.639 1.00 0.79 H new ATOM 0 HG21 VAL A 31 2.597 1.223 1.773 1.00 0.79 H new ATOM 0 HG22 VAL A 31 2.778 0.895 3.513 1.00 0.79 H new ATOM 0 HG23 VAL A 31 1.156 1.093 2.809 1.00 0.79 H new ATOM 429 N TRP A 32 1.206 5.689 4.388 1.00 0.49 N ATOM 430 CA TRP A 32 1.378 7.109 4.657 1.00 0.54 C ATOM 431 C TRP A 32 1.098 7.424 6.126 1.00 0.62 C ATOM 432 O TRP A 32 1.544 8.459 6.616 1.00 0.73 O ATOM 433 CB TRP A 32 0.487 7.944 3.716 1.00 0.50 C ATOM 434 CG TRP A 32 1.085 8.398 2.410 1.00 0.48 C ATOM 435 CD1 TRP A 32 2.133 7.821 1.771 1.00 0.44 C ATOM 436 CD2 TRP A 32 0.536 9.358 1.450 1.00 0.51 C ATOM 437 NE1 TRP A 32 2.356 8.458 0.569 1.00 0.44 N ATOM 438 CE2 TRP A 32 1.374 9.379 0.295 1.00 0.49 C ATOM 439 CE3 TRP A 32 -0.614 10.176 1.414 1.00 0.61 C ATOM 440 CZ2 TRP A 32 1.107 10.189 -0.819 1.00 0.58 C ATOM 441 CZ3 TRP A 32 -0.912 10.968 0.288 1.00 0.70 C ATOM 442 CH2 TRP A 32 -0.049 10.984 -0.823 1.00 0.69 C ATOM 0 H TRP A 32 0.416 5.493 3.774 1.00 0.49 H new ATOM 0 HA TRP A 32 2.416 7.378 4.461 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -0.405 7.359 3.492 1.00 0.50 H new ATOM 0 HB3 TRP A 32 0.159 8.829 4.261 1.00 0.50 H new ATOM 0 HD1 TRP A 32 2.707 6.987 2.148 1.00 0.44 H new ATOM 0 HE1 TRP A 32 3.151 8.269 -0.041 1.00 0.44 H new ATOM 0 HE3 TRP A 32 -1.278 10.195 2.266 1.00 0.61 H new ATOM 0 HZ2 TRP A 32 1.782 10.200 -1.662 1.00 0.58 H new ATOM 0 HZ3 TRP A 32 -1.810 11.568 0.277 1.00 0.70 H new ATOM 0 HH2 TRP A 32 -0.276 11.606 -1.676 1.00 0.69 H new ATOM 453 N ASN A 33 0.379 6.553 6.837 1.00 0.57 N ATOM 454 CA ASN A 33 0.256 6.652 8.280 1.00 0.56 C ATOM 455 C ASN A 33 1.516 6.019 8.889 1.00 0.49 C ATOM 456 O ASN A 33 1.699 4.810 8.730 1.00 0.56 O ATOM 457 CB ASN A 33 -0.980 5.865 8.728 1.00 0.59 C ATOM 458 CG ASN A 33 -1.290 6.029 10.206 1.00 0.63 C ATOM 459 OD1 ASN A 33 -0.512 6.595 10.962 1.00 1.05 O ATOM 460 ND2 ASN A 33 -2.437 5.502 10.621 1.00 1.25 N ATOM 0 H ASN A 33 -0.128 5.768 6.427 1.00 0.57 H new ATOM 0 HA ASN A 33 0.153 7.689 8.599 1.00 0.56 H new ATOM 0 HB2 ASN A 33 -1.841 6.190 8.144 1.00 0.59 H new ATOM 0 HB3 ASN A 33 -0.828 4.808 8.510 1.00 0.59 H new ATOM 0 HD21 ASN A 33 -2.699 5.561 11.605 1.00 1.25 H new ATOM 0 HD22 ASN A 33 -3.056 5.039 9.955 1.00 1.25 H new ATOM 467 N PRO A 34 2.388 6.769 9.585 1.00 0.44 N ATOM 468 CA PRO A 34 3.626 6.236 10.146 1.00 0.46 C ATOM 469 C PRO A 34 3.346 5.418 11.420 1.00 0.52 C ATOM 470 O PRO A 34 3.885 5.705 12.486 1.00 1.51 O ATOM 471 CB PRO A 34 4.489 7.476 10.403 1.00 0.63 C ATOM 472 CG PRO A 34 3.451 8.535 10.773 1.00 0.65 C ATOM 473 CD PRO A 34 2.282 8.196 9.846 1.00 0.51 C ATOM 0 HA PRO A 34 4.134 5.537 9.482 1.00 0.46 H new ATOM 0 HB2 PRO A 34 5.205 7.312 11.208 1.00 0.63 H new ATOM 0 HB3 PRO A 34 5.062 7.761 9.521 1.00 0.63 H new ATOM 0 HG2 PRO A 34 3.166 8.474 11.823 1.00 0.65 H new ATOM 0 HG3 PRO A 34 3.824 9.545 10.602 1.00 0.65 H new ATOM 0 HD2 PRO A 34 1.328 8.439 10.314 1.00 0.51 H new ATOM 0 HD3 PRO A 34 2.338 8.769 8.920 1.00 0.51 H new ATOM 481 N GLU A 35 2.504 4.392 11.280 1.00 0.97 N ATOM 482 CA GLU A 35 2.012 3.491 12.312 1.00 0.91 C ATOM 483 C GLU A 35 1.869 2.101 11.688 1.00 0.95 C ATOM 484 O GLU A 35 2.372 1.117 12.224 1.00 1.13 O ATOM 485 CB GLU A 35 0.641 3.966 12.823 1.00 0.92 C ATOM 486 CG GLU A 35 0.686 5.251 13.664 1.00 1.80 C ATOM 487 CD GLU A 35 1.290 5.056 15.052 1.00 2.39 C ATOM 488 OE1 GLU A 35 1.439 3.883 15.460 1.00 3.19 O ATOM 489 OE2 GLU A 35 1.547 6.091 15.704 1.00 3.61 O ATOM 0 H GLU A 35 2.120 4.155 10.365 1.00 0.97 H new ATOM 0 HA GLU A 35 2.705 3.470 13.153 1.00 0.91 H new ATOM 0 HB2 GLU A 35 -0.015 4.129 11.968 1.00 0.92 H new ATOM 0 HB3 GLU A 35 0.194 3.171 13.420 1.00 0.92 H new ATOM 0 HG2 GLU A 35 1.264 6.005 13.129 1.00 1.80 H new ATOM 0 HG3 GLU A 35 -0.326 5.641 13.770 1.00 1.80 H new ATOM 496 N LEU A 36 1.192 2.015 10.533 1.00 0.97 N ATOM 497 CA LEU A 36 0.886 0.734 9.910 1.00 1.19 C ATOM 498 C LEU A 36 2.073 0.215 9.098 1.00 1.42 C ATOM 499 O LEU A 36 2.396 -0.967 9.194 1.00 1.75 O ATOM 500 CB LEU A 36 -0.376 0.809 9.044 1.00 1.22 C ATOM 501 CG LEU A 36 -1.656 1.299 9.749 1.00 1.33 C ATOM 502 CD1 LEU A 36 -1.760 1.047 11.246 1.00 1.94 C ATOM 503 CD2 LEU A 36 -1.905 2.775 9.546 1.00 3.59 C ATOM 0 H LEU A 36 0.848 2.824 10.016 1.00 0.97 H new ATOM 0 HA LEU A 36 0.690 0.025 10.715 1.00 1.19 H new ATOM 0 HB2 LEU A 36 -0.174 1.470 8.201 1.00 1.22 H new ATOM 0 HB3 LEU A 36 -0.569 -0.182 8.633 1.00 1.22 H new ATOM 0 HG LEU A 36 -2.406 0.679 9.257 1.00 1.33 H new ATOM 0 HD11 LEU A 36 -2.707 1.440 11.616 1.00 1.94 H new ATOM 0 HD12 LEU A 36 -1.712 -0.025 11.439 1.00 1.94 H new ATOM 0 HD13 LEU A 36 -0.936 1.545 11.757 1.00 1.94 H new ATOM 0 HD21 LEU A 36 -2.819 3.064 10.064 1.00 3.59 H new ATOM 0 HD22 LEU A 36 -1.066 3.344 9.946 1.00 3.59 H new ATOM 0 HD23 LEU A 36 -2.010 2.983 8.481 1.00 3.59 H new ATOM 515 N CYS A 37 2.724 1.076 8.311 1.00 1.31 N ATOM 516 CA CYS A 37 3.947 0.706 7.586 1.00 1.54 C ATOM 517 C CYS A 37 4.974 1.842 7.659 1.00 1.61 C ATOM 518 O CYS A 37 5.007 2.683 6.763 1.00 1.83 O ATOM 519 CB CYS A 37 3.615 0.304 6.144 1.00 1.75 C ATOM 520 SG CYS A 37 4.640 -1.011 5.449 1.00 2.37 S ATOM 0 H CYS A 37 2.424 2.039 8.158 1.00 1.31 H new ATOM 0 HA CYS A 37 4.399 -0.164 8.062 1.00 1.54 H new ATOM 0 HB2 CYS A 37 2.573 -0.012 6.104 1.00 1.75 H new ATOM 0 HB3 CYS A 37 3.706 1.186 5.509 1.00 1.75 H new ATOM 525 N PRO A 38 5.759 1.920 8.744 1.00 1.61 N ATOM 526 CA PRO A 38 6.734 2.981 8.938 1.00 1.73 C ATOM 527 C PRO A 38 7.979 2.738 8.081 1.00 2.00 C ATOM 528 O PRO A 38 8.266 1.582 7.772 1.00 3.56 O ATOM 529 CB PRO A 38 7.068 2.937 10.431 1.00 1.82 C ATOM 530 CG PRO A 38 6.938 1.449 10.758 1.00 1.91 C ATOM 531 CD PRO A 38 5.775 1.000 9.872 1.00 1.69 C ATOM 0 HA PRO A 38 6.350 3.956 8.638 1.00 1.73 H new ATOM 0 HB2 PRO A 38 8.072 3.310 10.633 1.00 1.82 H new ATOM 0 HB3 PRO A 38 6.378 3.543 11.019 1.00 1.82 H new ATOM 0 HG2 PRO A 38 7.854 0.904 10.528 1.00 1.91 H new ATOM 0 HG3 PRO A 38 6.726 1.285 11.815 1.00 1.91 H new ATOM 0 HD2 PRO A 38 5.913 -0.028 9.537 1.00 1.69 H new ATOM 0 HD3 PRO A 38 4.832 1.033 10.418 1.00 1.69 H new TER 539 PRO A 38