USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 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 51 SER OG : rot 124:sc= -0.508 USER MOD Set 1.2: A 54 GLN : amide:sc= 0 K(o=-0.51,f=-1.1) USER MOD Set 2.1: A 47 THR OG1 : rot -20:sc= -0.242 USER MOD Set 2.2: A 48 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.321 K(o=-0.32,f=-3.5!) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 5 HIS : no HD1:sc= -0.484 X(o=-0.48,f=-0.71) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.983 K(o=-0.98,f=-0.37) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -38:sc= 0.98 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.14) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.354 K(o=-0.35,f=-1.6!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -1.71 K(o=-1.7,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -21.669 -4.931 -5.834 1.00 4.65 N ATOM 2 CA PHE A 1 -20.417 -4.312 -5.309 1.00 4.11 C ATOM 3 C PHE A 1 -20.469 -2.792 -5.491 1.00 3.83 C ATOM 4 O PHE A 1 -20.502 -2.295 -6.601 1.00 3.99 O ATOM 5 CB PHE A 1 -19.292 -4.919 -6.154 1.00 4.01 C ATOM 6 CG PHE A 1 -17.955 -4.386 -5.690 1.00 3.74 C ATOM 7 CD1 PHE A 1 -17.240 -5.057 -4.690 1.00 4.02 C ATOM 8 CD2 PHE A 1 -17.430 -3.221 -6.263 1.00 3.61 C ATOM 9 CE1 PHE A 1 -16.001 -4.562 -4.263 1.00 4.07 C ATOM 10 CE2 PHE A 1 -16.192 -2.727 -5.836 1.00 3.71 C ATOM 11 CZ PHE A 1 -15.477 -3.397 -4.836 1.00 3.89 C ATOM 0 H1 PHE A 1 -21.626 -5.962 -5.707 1.00 4.65 H new ATOM 0 H2 PHE A 1 -22.487 -4.552 -5.316 1.00 4.65 H new ATOM 0 H3 PHE A 1 -21.767 -4.711 -6.846 1.00 4.65 H new ATOM 0 HA PHE A 1 -20.272 -4.501 -4.245 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -19.309 -6.006 -6.071 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -19.444 -4.677 -7.206 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -17.644 -5.956 -4.248 1.00 4.02 H new ATOM 0 HD2 PHE A 1 -17.981 -2.704 -7.035 1.00 3.61 H new ATOM 0 HE1 PHE A 1 -15.450 -5.079 -3.492 1.00 4.07 H new ATOM 0 HE2 PHE A 1 -15.788 -1.828 -6.278 1.00 3.71 H new ATOM 0 HZ PHE A 1 -14.522 -3.015 -4.507 1.00 3.89 H new ATOM 23 N VAL A 2 -20.479 -2.054 -4.409 1.00 3.54 N ATOM 24 CA VAL A 2 -20.532 -0.581 -4.502 1.00 3.29 C ATOM 25 C VAL A 2 -19.440 0.043 -3.629 1.00 2.82 C ATOM 26 O VAL A 2 -18.921 -0.578 -2.722 1.00 2.82 O ATOM 27 CB VAL A 2 -21.927 -0.199 -3.996 1.00 3.58 C ATOM 28 CG1 VAL A 2 -22.989 -0.827 -4.901 1.00 4.16 C ATOM 29 CG2 VAL A 2 -22.127 -0.709 -2.562 1.00 3.64 C ATOM 0 H VAL A 2 -20.452 -2.423 -3.459 1.00 3.54 H new ATOM 0 HA VAL A 2 -20.362 -0.222 -5.517 1.00 3.29 H new ATOM 0 HB VAL A 2 -22.021 0.887 -4.010 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -23.981 -0.555 -4.541 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -22.860 -0.462 -5.920 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -22.883 -1.912 -4.888 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -23.122 -0.432 -2.213 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -22.025 -1.794 -2.544 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -21.376 -0.264 -1.909 1.00 3.64 H new ATOM 39 N ASN A 3 -19.098 1.270 -3.905 1.00 2.55 N ATOM 40 CA ASN A 3 -18.049 1.969 -3.115 1.00 2.20 C ATOM 41 C ASN A 3 -18.261 3.472 -3.264 1.00 1.96 C ATOM 42 O ASN A 3 -17.877 4.074 -4.248 1.00 2.06 O ATOM 43 CB ASN A 3 -16.721 1.536 -3.739 1.00 2.31 C ATOM 44 CG ASN A 3 -15.558 2.029 -2.874 1.00 2.76 C ATOM 45 OD1 ASN A 3 -15.711 2.944 -2.089 1.00 3.19 O ATOM 46 ND2 ASN A 3 -14.392 1.453 -2.983 1.00 3.31 N ATOM 0 H ASN A 3 -19.508 1.826 -4.656 1.00 2.55 H new ATOM 0 HA ASN A 3 -18.074 1.730 -2.052 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -16.687 0.450 -3.827 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -16.633 1.940 -4.747 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -13.611 1.771 -2.410 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -14.262 0.685 -3.641 1.00 3.31 H new ATOM 53 N GLN A 4 -18.907 4.066 -2.302 1.00 1.80 N ATOM 54 CA GLN A 4 -19.205 5.528 -2.374 1.00 1.63 C ATOM 55 C GLN A 4 -17.981 6.355 -1.975 1.00 1.33 C ATOM 56 O GLN A 4 -17.039 5.855 -1.390 1.00 1.28 O ATOM 57 CB GLN A 4 -20.351 5.745 -1.387 1.00 1.77 C ATOM 58 CG GLN A 4 -21.552 4.878 -1.793 1.00 2.12 C ATOM 59 CD GLN A 4 -22.700 5.096 -0.805 1.00 2.39 C ATOM 60 OE1 GLN A 4 -22.474 5.279 0.375 1.00 2.69 O ATOM 61 NE2 GLN A 4 -23.930 5.083 -1.239 1.00 2.99 N ATOM 0 H GLN A 4 -19.246 3.600 -1.460 1.00 1.80 H new ATOM 0 HA GLN A 4 -19.469 5.841 -3.384 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -20.029 5.488 -0.378 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -20.637 6.797 -1.372 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -21.874 5.135 -2.802 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -21.266 3.826 -1.807 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -24.120 4.929 -2.229 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -24.702 5.226 -0.588 1.00 2.99 H new ATOM 70 N HIS A 5 -17.996 7.620 -2.301 1.00 1.23 N ATOM 71 CA HIS A 5 -16.841 8.511 -1.964 1.00 1.02 C ATOM 72 C HIS A 5 -16.831 8.830 -0.468 1.00 0.99 C ATOM 73 O HIS A 5 -17.869 9.009 0.141 1.00 1.10 O ATOM 74 CB HIS A 5 -17.079 9.792 -2.767 1.00 1.09 C ATOM 75 CG HIS A 5 -17.000 9.499 -4.239 1.00 1.18 C ATOM 76 ND1 HIS A 5 -15.801 9.523 -4.935 1.00 1.08 N ATOM 77 CD2 HIS A 5 -17.964 9.187 -5.166 1.00 1.56 C ATOM 78 CE1 HIS A 5 -16.072 9.234 -6.221 1.00 1.19 C ATOM 79 NE2 HIS A 5 -17.376 9.021 -6.416 1.00 1.50 N ATOM 0 H HIS A 5 -18.764 8.080 -2.790 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.885 8.043 -2.201 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -18.057 10.208 -2.523 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.337 10.543 -2.497 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -19.019 9.086 -4.956 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -15.326 9.181 -7.000 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -17.841 8.787 -7.293 1.00 1.50 H new ATOM 87 N LEU A 6 -15.664 8.917 0.123 1.00 0.97 N ATOM 88 CA LEU A 6 -15.585 9.235 1.576 1.00 1.05 C ATOM 89 C LEU A 6 -15.915 10.709 1.802 1.00 1.12 C ATOM 90 O LEU A 6 -15.038 11.545 1.871 1.00 1.57 O ATOM 91 CB LEU A 6 -14.137 8.948 1.986 1.00 1.22 C ATOM 92 CG LEU A 6 -13.868 7.443 1.930 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.400 7.176 2.269 1.00 1.83 C ATOM 94 CD2 LEU A 6 -14.761 6.723 2.944 1.00 1.84 C ATOM 0 H LEU A 6 -14.766 8.781 -0.341 1.00 0.97 H new ATOM 0 HA LEU A 6 -16.291 8.646 2.161 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -13.451 9.474 1.322 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -13.954 9.322 2.994 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.086 7.074 0.928 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -12.207 6.104 2.230 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -11.761 7.687 1.548 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -12.185 7.547 3.271 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -14.568 5.651 2.902 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -14.544 7.092 3.946 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -15.808 6.912 2.706 1.00 1.84 H new ATOM 106 N CYS A 7 -17.176 11.027 1.908 1.00 1.04 N ATOM 107 CA CYS A 7 -17.583 12.445 2.127 1.00 1.19 C ATOM 108 C CYS A 7 -18.890 12.494 2.917 1.00 1.16 C ATOM 109 O CYS A 7 -19.522 11.481 3.149 1.00 1.02 O ATOM 110 CB CYS A 7 -17.776 13.028 0.725 1.00 1.38 C ATOM 111 SG CYS A 7 -16.261 13.873 0.201 1.00 1.25 S ATOM 0 H CYS A 7 -17.947 10.362 1.852 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.843 13.007 2.697 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -18.023 12.233 0.021 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.613 13.727 0.723 1.00 1.38 H new ATOM 116 N GLY A 8 -19.323 13.672 3.292 1.00 1.38 N ATOM 117 CA GLY A 8 -20.622 13.809 4.023 1.00 1.50 C ATOM 118 C GLY A 8 -20.605 12.902 5.265 1.00 1.35 C ATOM 119 O GLY A 8 -19.662 12.918 6.034 1.00 1.29 O ATOM 0 H GLY A 8 -18.831 14.549 3.123 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.778 14.846 4.318 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.451 13.535 3.370 1.00 1.50 H new ATOM 123 N SER A 9 -21.632 12.119 5.465 1.00 1.36 N ATOM 124 CA SER A 9 -21.671 11.213 6.658 1.00 1.26 C ATOM 125 C SER A 9 -20.742 10.004 6.466 1.00 1.03 C ATOM 126 O SER A 9 -20.209 9.458 7.419 1.00 0.94 O ATOM 127 CB SER A 9 -23.127 10.755 6.759 1.00 1.43 C ATOM 128 OG SER A 9 -23.947 11.869 7.089 1.00 2.26 O ATOM 0 H SER A 9 -22.448 12.065 4.855 1.00 1.36 H new ATOM 0 HA SER A 9 -21.332 11.721 7.561 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.450 10.318 5.814 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.225 9.979 7.518 1.00 1.43 H new ATOM 0 HG SER A 9 -24.881 11.580 7.153 1.00 2.26 H new ATOM 134 N HIS A 10 -20.562 9.572 5.244 1.00 0.97 N ATOM 135 CA HIS A 10 -19.692 8.383 4.978 1.00 0.82 C ATOM 136 C HIS A 10 -18.238 8.650 5.385 1.00 0.71 C ATOM 137 O HIS A 10 -17.557 7.765 5.868 1.00 0.62 O ATOM 138 CB HIS A 10 -19.789 8.126 3.474 1.00 0.92 C ATOM 139 CG HIS A 10 -19.075 6.841 3.148 1.00 1.35 C ATOM 140 ND1 HIS A 10 -19.111 5.745 3.995 1.00 2.09 N ATOM 141 CD2 HIS A 10 -18.305 6.461 2.077 1.00 2.08 C ATOM 142 CE1 HIS A 10 -18.383 4.767 3.425 1.00 2.63 C ATOM 143 NE2 HIS A 10 -17.869 5.152 2.254 1.00 2.61 N ATOM 0 H HIS A 10 -20.981 9.992 4.415 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.019 7.521 5.560 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -20.834 8.064 3.170 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.345 8.954 2.921 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -18.073 7.084 1.226 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -18.233 3.790 3.861 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -17.283 4.604 1.625 1.00 2.61 H new ATOM 151 N LEU A 11 -17.752 9.850 5.183 1.00 0.85 N ATOM 152 CA LEU A 11 -16.329 10.151 5.551 1.00 0.96 C ATOM 153 C LEU A 11 -16.103 9.923 7.049 1.00 0.88 C ATOM 154 O LEU A 11 -15.106 9.350 7.448 1.00 0.84 O ATOM 155 CB LEU A 11 -16.112 11.628 5.195 1.00 1.26 C ATOM 156 CG LEU A 11 -14.673 12.038 5.541 1.00 1.47 C ATOM 157 CD1 LEU A 11 -14.136 13.010 4.490 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.656 12.722 6.910 1.00 2.00 C ATOM 0 H LEU A 11 -18.273 10.630 4.782 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.631 9.502 5.021 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.301 11.788 4.133 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.819 12.252 5.742 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.045 11.147 5.561 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -13.115 13.294 4.745 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -14.145 12.530 3.512 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -14.764 13.900 4.463 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.636 13.014 7.158 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -15.290 13.608 6.882 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -15.030 12.032 7.666 1.00 2.00 H new ATOM 170 N VAL A 12 -17.014 10.365 7.877 1.00 0.95 N ATOM 171 CA VAL A 12 -16.842 10.168 9.348 1.00 0.99 C ATOM 172 C VAL A 12 -16.827 8.668 9.666 1.00 0.79 C ATOM 173 O VAL A 12 -16.001 8.191 10.427 1.00 0.75 O ATOM 174 CB VAL A 12 -18.050 10.868 9.989 1.00 1.19 C ATOM 175 CG1 VAL A 12 -18.079 10.606 11.499 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.948 12.375 9.740 1.00 1.43 C ATOM 0 H VAL A 12 -17.866 10.852 7.600 1.00 0.95 H new ATOM 0 HA VAL A 12 -15.906 10.578 9.726 1.00 0.99 H new ATOM 0 HB VAL A 12 -18.965 10.476 9.545 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -18.940 11.108 11.939 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -18.152 9.534 11.681 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -17.165 10.989 11.952 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.803 12.877 10.193 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -17.027 12.755 10.183 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.941 12.567 8.667 1.00 1.43 H new ATOM 186 N GLU A 13 -17.734 7.924 9.085 1.00 0.74 N ATOM 187 CA GLU A 13 -17.781 6.454 9.347 1.00 0.69 C ATOM 188 C GLU A 13 -16.465 5.788 8.928 1.00 0.52 C ATOM 189 O GLU A 13 -15.945 4.931 9.617 1.00 0.55 O ATOM 190 CB GLU A 13 -18.931 5.923 8.485 1.00 0.81 C ATOM 191 CG GLU A 13 -20.271 6.406 9.044 1.00 1.18 C ATOM 192 CD GLU A 13 -21.406 5.870 8.168 1.00 1.56 C ATOM 193 OE1 GLU A 13 -21.775 4.721 8.349 1.00 2.23 O ATOM 194 OE2 GLU A 13 -21.886 6.617 7.331 1.00 2.03 O ATOM 0 H GLU A 13 -18.444 8.271 8.440 1.00 0.74 H new ATOM 0 HA GLU A 13 -17.927 6.241 10.406 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -18.813 6.264 7.456 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -18.908 4.833 8.464 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -20.395 6.062 10.071 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -20.297 7.495 9.067 1.00 1.18 H new ATOM 201 N ALA A 14 -15.938 6.168 7.794 1.00 0.47 N ATOM 202 CA ALA A 14 -14.665 5.555 7.302 1.00 0.50 C ATOM 203 C ALA A 14 -13.495 5.871 8.239 1.00 0.53 C ATOM 204 O ALA A 14 -12.652 5.030 8.492 1.00 0.60 O ATOM 205 CB ALA A 14 -14.423 6.179 5.927 1.00 0.64 C ATOM 0 H ALA A 14 -16.336 6.881 7.182 1.00 0.47 H new ATOM 0 HA ALA A 14 -14.740 4.469 7.258 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -13.504 5.777 5.502 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -15.260 5.945 5.269 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -14.333 7.260 6.029 1.00 0.64 H new ATOM 211 N LEU A 15 -13.430 7.077 8.744 1.00 0.60 N ATOM 212 CA LEU A 15 -12.301 7.451 9.656 1.00 0.75 C ATOM 213 C LEU A 15 -12.294 6.550 10.893 1.00 0.69 C ATOM 214 O LEU A 15 -11.262 6.044 11.293 1.00 0.76 O ATOM 215 CB LEU A 15 -12.570 8.905 10.047 1.00 0.93 C ATOM 216 CG LEU A 15 -12.344 9.804 8.831 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.846 11.215 9.138 1.00 1.31 C ATOM 218 CD2 LEU A 15 -10.848 9.858 8.513 1.00 1.28 C ATOM 0 H LEU A 15 -14.107 7.819 8.566 1.00 0.60 H new ATOM 0 HA LEU A 15 -11.329 7.333 9.177 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -13.592 9.013 10.409 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -11.910 9.203 10.862 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.888 9.402 7.976 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -12.685 11.855 8.271 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.910 11.180 9.370 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -12.301 11.617 9.992 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.683 10.498 7.646 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -10.308 10.261 9.370 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -10.486 8.853 8.296 1.00 1.28 H new ATOM 230 N TYR A 16 -13.437 6.339 11.494 1.00 0.65 N ATOM 231 CA TYR A 16 -13.499 5.458 12.703 1.00 0.75 C ATOM 232 C TYR A 16 -13.013 4.046 12.349 1.00 0.75 C ATOM 233 O TYR A 16 -12.191 3.467 13.033 1.00 0.87 O ATOM 234 CB TYR A 16 -14.976 5.426 13.102 1.00 0.86 C ATOM 235 CG TYR A 16 -15.135 4.656 14.392 1.00 1.08 C ATOM 236 CD1 TYR A 16 -15.309 3.268 14.365 1.00 1.70 C ATOM 237 CD2 TYR A 16 -15.115 5.335 15.615 1.00 1.83 C ATOM 238 CE1 TYR A 16 -15.462 2.559 15.563 1.00 2.32 C ATOM 239 CE2 TYR A 16 -15.267 4.627 16.813 1.00 2.37 C ATOM 240 CZ TYR A 16 -15.440 3.239 16.787 1.00 2.43 C ATOM 241 OH TYR A 16 -15.591 2.540 17.968 1.00 3.19 O ATOM 0 H TYR A 16 -14.329 6.737 11.202 1.00 0.65 H new ATOM 0 HA TYR A 16 -12.867 5.825 13.512 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -15.352 6.442 13.224 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -15.566 4.960 12.313 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -15.325 2.744 13.421 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -14.982 6.407 15.635 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -15.597 1.488 15.543 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -15.251 5.152 17.757 1.00 2.37 H new ATOM 0 HH TYR A 16 -15.551 3.162 18.724 1.00 3.19 H new ATOM 251 N LEU A 17 -13.536 3.493 11.286 1.00 0.72 N ATOM 252 CA LEU A 17 -13.144 2.114 10.863 1.00 0.88 C ATOM 253 C LEU A 17 -11.641 2.022 10.566 1.00 0.93 C ATOM 254 O LEU A 17 -10.981 1.076 10.952 1.00 1.11 O ATOM 255 CB LEU A 17 -13.934 1.864 9.583 1.00 0.92 C ATOM 256 CG LEU A 17 -15.430 1.801 9.896 1.00 1.02 C ATOM 257 CD1 LEU A 17 -16.223 1.845 8.588 1.00 1.29 C ATOM 258 CD2 LEU A 17 -15.744 0.497 10.634 1.00 1.38 C ATOM 0 H LEU A 17 -14.227 3.943 10.685 1.00 0.72 H new ATOM 0 HA LEU A 17 -13.352 1.385 11.646 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -13.738 2.659 8.864 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -13.611 0.930 9.123 1.00 0.92 H new ATOM 0 HG LEU A 17 -15.706 2.649 10.522 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -17.290 1.800 8.808 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -16.000 2.771 8.058 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -15.945 0.995 7.965 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -16.810 0.453 10.857 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -15.469 -0.351 10.007 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -15.177 0.460 11.564 1.00 1.38 H new ATOM 270 N VAL A 18 -11.108 2.987 9.863 1.00 0.85 N ATOM 271 CA VAL A 18 -9.654 2.956 9.507 1.00 1.03 C ATOM 272 C VAL A 18 -8.778 3.183 10.746 1.00 1.05 C ATOM 273 O VAL A 18 -7.739 2.565 10.895 1.00 1.22 O ATOM 274 CB VAL A 18 -9.474 4.074 8.478 1.00 1.07 C ATOM 275 CG1 VAL A 18 -8.000 4.205 8.066 1.00 1.30 C ATOM 276 CG2 VAL A 18 -10.314 3.754 7.239 1.00 1.09 C ATOM 0 H VAL A 18 -11.618 3.800 9.518 1.00 0.85 H new ATOM 0 HA VAL A 18 -9.350 1.989 9.106 1.00 1.03 H new ATOM 0 HB VAL A 18 -9.797 5.015 8.924 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -7.897 5.006 7.334 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -7.396 4.435 8.944 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -7.660 3.267 7.628 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -10.191 4.547 6.501 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -9.986 2.806 6.812 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -11.364 3.681 7.521 1.00 1.09 H new ATOM 286 N CYS A 19 -9.170 4.075 11.620 1.00 0.93 N ATOM 287 CA CYS A 19 -8.334 4.350 12.832 1.00 0.99 C ATOM 288 C CYS A 19 -8.351 3.159 13.794 1.00 1.04 C ATOM 289 O CYS A 19 -7.337 2.804 14.363 1.00 1.27 O ATOM 290 CB CYS A 19 -8.970 5.570 13.488 1.00 0.93 C ATOM 291 SG CYS A 19 -8.403 7.070 12.651 1.00 1.05 S ATOM 0 H CYS A 19 -10.027 4.623 11.549 1.00 0.93 H new ATOM 0 HA CYS A 19 -7.290 4.520 12.568 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -10.056 5.500 13.435 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -8.704 5.608 14.544 1.00 0.93 H new ATOM 296 N GLY A 20 -9.488 2.528 13.969 1.00 1.09 N ATOM 297 CA GLY A 20 -9.575 1.344 14.885 1.00 1.26 C ATOM 298 C GLY A 20 -8.947 1.664 16.251 1.00 1.30 C ATOM 299 O GLY A 20 -8.228 0.858 16.811 1.00 1.50 O ATOM 0 H GLY A 20 -10.365 2.783 13.514 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -10.618 1.057 15.017 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -9.064 0.492 14.435 1.00 1.26 H new ATOM 303 N GLU A 21 -9.210 2.831 16.783 1.00 1.60 N ATOM 304 CA GLU A 21 -8.628 3.204 18.103 1.00 1.74 C ATOM 305 C GLU A 21 -9.597 4.095 18.885 1.00 1.67 C ATOM 306 O GLU A 21 -10.447 4.752 18.314 1.00 1.99 O ATOM 307 CB GLU A 21 -7.345 3.968 17.776 1.00 2.08 C ATOM 308 CG GLU A 21 -6.571 4.236 19.070 1.00 2.54 C ATOM 309 CD GLU A 21 -6.085 2.910 19.663 1.00 3.22 C ATOM 310 OE1 GLU A 21 -5.803 2.005 18.894 1.00 3.49 O ATOM 311 OE2 GLU A 21 -6.009 2.821 20.877 1.00 3.90 O ATOM 0 H GLU A 21 -9.805 3.542 16.357 1.00 1.60 H new ATOM 0 HA GLU A 21 -8.434 2.329 18.723 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -6.731 3.391 17.084 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -7.585 4.909 17.281 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -5.722 4.889 18.869 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -7.209 4.754 19.786 1.00 2.54 H new ATOM 318 N ARG A 22 -9.469 4.124 20.188 1.00 1.74 N ATOM 319 CA ARG A 22 -10.367 4.969 21.016 1.00 1.98 C ATOM 320 C ARG A 22 -9.803 6.388 21.100 1.00 2.07 C ATOM 321 O ARG A 22 -9.383 6.844 22.148 1.00 2.34 O ATOM 322 CB ARG A 22 -10.388 4.308 22.396 1.00 2.24 C ATOM 323 CG ARG A 22 -11.390 5.038 23.295 1.00 2.68 C ATOM 324 CD ARG A 22 -11.527 4.293 24.626 1.00 3.12 C ATOM 325 NE ARG A 22 -10.232 4.508 25.330 1.00 3.76 N ATOM 326 CZ ARG A 22 -9.895 3.731 26.323 1.00 4.38 C ATOM 327 NH1 ARG A 22 -9.325 2.581 26.087 1.00 4.68 N ATOM 328 NH2 ARG A 22 -10.132 4.102 27.552 1.00 5.04 N ATOM 0 H ARG A 22 -8.774 3.593 20.713 1.00 1.74 H new ATOM 0 HA ARG A 22 -11.371 5.045 20.598 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -10.664 3.257 22.304 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -9.394 4.339 22.841 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -11.057 6.061 23.472 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -12.359 5.100 22.800 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -12.362 4.681 25.210 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -11.716 3.232 24.465 1.00 3.12 H new ATOM 0 HE ARG A 22 -9.610 5.261 25.037 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -9.143 2.290 25.127 1.00 4.68 H new ATOM 0 HH12 ARG A 22 -9.062 1.974 26.863 1.00 4.68 H new ATOM 0 HH21 ARG A 22 -10.581 4.999 27.736 1.00 5.04 H new ATOM 0 HH22 ARG A 22 -9.869 3.495 28.328 1.00 5.04 H new ATOM 342 N GLY A 23 -9.792 7.080 19.995 1.00 2.11 N ATOM 343 CA GLY A 23 -9.256 8.473 19.977 1.00 2.42 C ATOM 344 C GLY A 23 -8.986 8.895 18.531 1.00 2.30 C ATOM 345 O GLY A 23 -7.952 9.454 18.222 1.00 2.34 O ATOM 0 H GLY A 23 -10.133 6.739 19.096 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -9.970 9.155 20.439 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -8.337 8.529 20.561 1.00 2.42 H new ATOM 349 N PHE A 24 -9.914 8.629 17.649 1.00 2.29 N ATOM 350 CA PHE A 24 -9.731 9.011 16.213 1.00 2.27 C ATOM 351 C PHE A 24 -9.994 10.513 16.025 1.00 2.05 C ATOM 352 O PHE A 24 -10.696 11.127 16.807 1.00 2.01 O ATOM 353 CB PHE A 24 -10.750 8.165 15.424 1.00 2.47 C ATOM 354 CG PHE A 24 -12.173 8.546 15.793 1.00 2.21 C ATOM 355 CD1 PHE A 24 -12.815 9.585 15.108 1.00 2.54 C ATOM 356 CD2 PHE A 24 -12.851 7.856 16.807 1.00 2.15 C ATOM 357 CE1 PHE A 24 -14.130 9.935 15.439 1.00 2.65 C ATOM 358 CE2 PHE A 24 -14.164 8.207 17.139 1.00 2.24 C ATOM 359 CZ PHE A 24 -14.803 9.247 16.455 1.00 2.41 C ATOM 0 H PHE A 24 -10.796 8.162 17.861 1.00 2.29 H new ATOM 0 HA PHE A 24 -8.714 8.826 15.867 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -10.597 8.308 14.354 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -10.588 7.107 15.630 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -12.296 10.117 14.324 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -12.359 7.052 17.333 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -14.625 10.736 14.910 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -14.684 7.676 17.923 1.00 2.24 H new ATOM 0 HZ PHE A 24 -15.816 9.519 16.711 1.00 2.41 H new ATOM 369 N PHE A 25 -9.437 11.104 14.997 1.00 2.09 N ATOM 370 CA PHE A 25 -9.652 12.561 14.756 1.00 2.06 C ATOM 371 C PHE A 25 -9.345 12.916 13.296 1.00 1.84 C ATOM 372 O PHE A 25 -10.048 13.693 12.679 1.00 1.94 O ATOM 373 CB PHE A 25 -8.691 13.285 15.711 1.00 2.36 C ATOM 374 CG PHE A 25 -7.275 12.790 15.507 1.00 2.71 C ATOM 375 CD1 PHE A 25 -6.804 11.701 16.248 1.00 3.27 C ATOM 376 CD2 PHE A 25 -6.437 13.419 14.581 1.00 3.31 C ATOM 377 CE1 PHE A 25 -5.496 11.240 16.065 1.00 4.14 C ATOM 378 CE2 PHE A 25 -5.128 12.959 14.396 1.00 4.18 C ATOM 379 CZ PHE A 25 -4.657 11.869 15.138 1.00 4.50 C ATOM 0 H PHE A 25 -8.841 10.637 14.313 1.00 2.09 H new ATOM 0 HA PHE A 25 -10.687 12.853 14.936 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -8.736 14.360 15.537 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -8.997 13.116 16.743 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -7.452 11.215 16.963 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -6.800 14.260 14.008 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -5.134 10.400 16.638 1.00 4.14 H new ATOM 0 HE2 PHE A 25 -4.481 13.445 13.681 1.00 4.18 H new ATOM 0 HZ PHE A 25 -3.647 11.514 14.995 1.00 4.50 H new ATOM 389 N TYR A 26 -8.302 12.349 12.740 1.00 1.73 N ATOM 390 CA TYR A 26 -7.935 12.639 11.317 1.00 1.67 C ATOM 391 C TYR A 26 -7.767 14.143 11.085 1.00 1.87 C ATOM 392 O TYR A 26 -8.612 14.789 10.493 1.00 2.01 O ATOM 393 CB TYR A 26 -9.080 12.083 10.466 1.00 1.64 C ATOM 394 CG TYR A 26 -8.677 12.113 9.010 1.00 1.64 C ATOM 395 CD1 TYR A 26 -7.943 11.052 8.467 1.00 2.15 C ATOM 396 CD2 TYR A 26 -9.037 13.200 8.205 1.00 1.89 C ATOM 397 CE1 TYR A 26 -7.567 11.079 7.119 1.00 2.38 C ATOM 398 CE2 TYR A 26 -8.661 13.227 6.856 1.00 2.02 C ATOM 399 CZ TYR A 26 -7.926 12.166 6.312 1.00 2.05 C ATOM 400 OH TYR A 26 -7.554 12.194 4.981 1.00 2.39 O ATOM 0 H TYR A 26 -7.683 11.692 13.215 1.00 1.73 H new ATOM 0 HA TYR A 26 -6.982 12.180 11.055 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -9.313 11.063 10.770 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -9.983 12.675 10.618 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -7.667 10.213 9.088 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -9.605 14.018 8.624 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -6.999 10.261 6.701 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -8.938 14.066 6.235 1.00 2.02 H new ATOM 0 HH TYR A 26 -6.653 11.821 4.885 1.00 2.39 H new ATOM 410 N THR A 27 -6.669 14.694 11.530 1.00 2.11 N ATOM 411 CA THR A 27 -6.414 16.148 11.327 1.00 2.44 C ATOM 412 C THR A 27 -4.912 16.381 11.108 1.00 2.63 C ATOM 413 O THR A 27 -4.105 15.559 11.493 1.00 2.92 O ATOM 414 CB THR A 27 -6.876 16.841 12.611 1.00 2.86 C ATOM 415 OG1 THR A 27 -6.132 16.342 13.713 1.00 3.33 O ATOM 416 CG2 THR A 27 -8.365 16.576 12.835 1.00 3.59 C ATOM 0 H THR A 27 -5.933 14.194 12.029 1.00 2.11 H new ATOM 0 HA THR A 27 -6.942 16.536 10.456 1.00 2.44 H new ATOM 0 HB THR A 27 -6.713 17.915 12.519 1.00 2.86 H new ATOM 0 HG1 THR A 27 -6.427 16.787 14.535 1.00 3.33 H new ATOM 0 HG21 THR A 27 -8.689 17.071 13.750 1.00 3.59 H new ATOM 0 HG22 THR A 27 -8.935 16.964 11.991 1.00 3.59 H new ATOM 0 HG23 THR A 27 -8.534 15.503 12.924 1.00 3.59 H new ATOM 424 N PRO A 28 -4.576 17.490 10.487 1.00 2.83 N ATOM 425 CA PRO A 28 -3.152 17.794 10.221 1.00 3.27 C ATOM 426 C PRO A 28 -2.474 18.353 11.475 1.00 3.39 C ATOM 427 O PRO A 28 -3.013 18.296 12.564 1.00 3.34 O ATOM 428 CB PRO A 28 -3.210 18.853 9.125 1.00 3.69 C ATOM 429 CG PRO A 28 -4.545 19.516 9.278 1.00 3.60 C ATOM 430 CD PRO A 28 -5.467 18.547 9.978 1.00 3.06 C ATOM 0 HA PRO A 28 -2.578 16.914 9.932 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -2.399 19.574 9.233 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -3.107 18.402 8.138 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -4.450 20.436 9.854 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -4.949 19.790 8.303 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -6.011 19.032 10.789 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -6.211 18.142 9.292 1.00 3.06 H new ATOM 438 N LYS A 29 -1.294 18.897 11.320 1.00 3.87 N ATOM 439 CA LYS A 29 -0.562 19.471 12.488 1.00 4.17 C ATOM 440 C LYS A 29 -1.318 20.687 13.027 1.00 3.92 C ATOM 441 O LYS A 29 -1.360 20.924 14.218 1.00 4.24 O ATOM 442 CB LYS A 29 0.813 19.880 11.947 1.00 4.89 C ATOM 443 CG LYS A 29 1.653 20.487 13.074 1.00 5.31 C ATOM 444 CD LYS A 29 3.024 20.893 12.531 1.00 6.11 C ATOM 445 CE LYS A 29 3.845 21.538 13.649 1.00 6.67 C ATOM 446 NZ LYS A 29 5.147 21.890 13.017 1.00 7.38 N ATOM 0 H LYS A 29 -0.804 18.968 10.428 1.00 3.87 H new ATOM 0 HA LYS A 29 -0.470 18.760 13.309 1.00 4.17 H new ATOM 0 HB2 LYS A 29 1.322 19.012 11.528 1.00 4.89 H new ATOM 0 HB3 LYS A 29 0.696 20.602 11.139 1.00 4.89 H new ATOM 0 HG2 LYS A 29 1.145 21.356 13.493 1.00 5.31 H new ATOM 0 HG3 LYS A 29 1.770 19.766 13.883 1.00 5.31 H new ATOM 0 HD2 LYS A 29 3.545 20.019 12.140 1.00 6.11 H new ATOM 0 HD3 LYS A 29 2.907 21.591 11.702 1.00 6.11 H new ATOM 0 HE2 LYS A 29 3.346 22.423 14.045 1.00 6.67 H new ATOM 0 HE3 LYS A 29 3.984 20.851 14.483 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 5.766 22.338 13.723 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 5.602 21.027 12.656 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 4.984 22.551 12.231 1.00 7.38 H new ATOM 460 N THR A 30 -1.913 21.460 12.149 1.00 3.73 N ATOM 461 CA THR A 30 -2.681 22.675 12.576 1.00 3.92 C ATOM 462 C THR A 30 -1.776 23.653 13.329 1.00 4.29 C ATOM 463 O THR A 30 -1.718 23.649 14.545 1.00 4.57 O ATOM 464 CB THR A 30 -3.814 22.172 13.482 1.00 3.99 C ATOM 465 OG1 THR A 30 -4.584 21.206 12.781 1.00 4.20 O ATOM 466 CG2 THR A 30 -4.708 23.347 13.884 1.00 4.44 C ATOM 0 H THR A 30 -1.899 21.299 11.142 1.00 3.73 H new ATOM 0 HA THR A 30 -3.076 23.214 11.715 1.00 3.92 H new ATOM 0 HB THR A 30 -3.390 21.719 14.378 1.00 3.99 H new ATOM 0 HG1 THR A 30 -5.307 20.882 13.358 1.00 4.20 H new ATOM 0 HG21 THR A 30 -5.512 22.989 14.527 1.00 4.44 H new ATOM 0 HG22 THR A 30 -4.116 24.088 14.422 1.00 4.44 H new ATOM 0 HG23 THR A 30 -5.134 23.803 12.990 1.00 4.44 H new ATOM 474 N ARG A 31 -1.078 24.495 12.611 1.00 4.63 N ATOM 475 CA ARG A 31 -0.180 25.486 13.270 1.00 5.24 C ATOM 476 C ARG A 31 -1.013 26.550 13.996 1.00 5.26 C ATOM 477 O ARG A 31 -0.680 26.960 15.092 1.00 5.68 O ATOM 478 CB ARG A 31 0.640 26.108 12.137 1.00 5.68 C ATOM 479 CG ARG A 31 1.622 25.066 11.592 1.00 6.06 C ATOM 480 CD ARG A 31 2.280 25.596 10.316 1.00 6.74 C ATOM 481 NE ARG A 31 1.226 25.481 9.271 1.00 7.24 N ATOM 482 CZ ARG A 31 1.089 24.366 8.606 1.00 8.20 C ATOM 483 NH1 ARG A 31 2.049 23.948 7.827 1.00 8.74 N ATOM 484 NH2 ARG A 31 -0.006 23.666 8.725 1.00 8.82 N ATOM 0 H ARG A 31 -1.093 24.538 11.592 1.00 4.63 H new ATOM 0 HA ARG A 31 0.464 25.026 14.019 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -0.021 26.453 11.342 1.00 5.68 H new ATOM 0 HB3 ARG A 31 1.183 26.980 12.502 1.00 5.68 H new ATOM 0 HG2 ARG A 31 2.383 24.843 12.340 1.00 6.06 H new ATOM 0 HG3 ARG A 31 1.098 24.133 11.382 1.00 6.06 H new ATOM 0 HD2 ARG A 31 2.605 26.629 10.438 1.00 6.74 H new ATOM 0 HD3 ARG A 31 3.163 25.013 10.054 1.00 6.74 H new ATOM 0 HE ARG A 31 0.612 26.272 9.075 1.00 7.24 H new ATOM 0 HH11 ARG A 31 2.907 24.493 7.738 1.00 8.74 H new ATOM 0 HH12 ARG A 31 1.941 23.077 7.308 1.00 8.74 H new ATOM 0 HH21 ARG A 31 -0.754 23.990 9.337 1.00 8.82 H new ATOM 0 HH22 ARG A 31 -0.113 22.795 8.206 1.00 8.82 H new ATOM 498 N ARG A 32 -2.099 26.989 13.402 1.00 5.15 N ATOM 499 CA ARG A 32 -2.958 28.015 14.072 1.00 5.44 C ATOM 500 C ARG A 32 -4.451 27.774 13.775 1.00 5.23 C ATOM 501 O ARG A 32 -5.137 27.133 14.550 1.00 5.46 O ATOM 502 CB ARG A 32 -2.510 29.412 13.579 1.00 5.71 C ATOM 503 CG ARG A 32 -1.961 29.376 12.146 1.00 6.10 C ATOM 504 CD ARG A 32 -1.988 30.792 11.565 1.00 6.55 C ATOM 505 NE ARG A 32 -1.363 30.674 10.220 1.00 6.95 N ATOM 506 CZ ARG A 32 -2.098 30.794 9.150 1.00 7.33 C ATOM 507 NH1 ARG A 32 -2.451 31.979 8.730 1.00 7.51 N ATOM 508 NH2 ARG A 32 -2.484 29.730 8.502 1.00 7.82 N ATOM 0 H ARG A 32 -2.425 26.682 12.486 1.00 5.15 H new ATOM 0 HA ARG A 32 -2.839 27.947 15.153 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -3.355 30.099 13.625 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -1.744 29.803 14.249 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -0.943 28.987 12.143 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -2.560 28.705 11.530 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -3.008 31.169 11.493 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -1.435 31.487 12.197 1.00 6.55 H new ATOM 0 HE ARG A 32 -0.362 30.500 10.135 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -2.152 32.811 9.239 1.00 7.51 H new ATOM 0 HH12 ARG A 32 -3.026 32.073 7.893 1.00 7.51 H new ATOM 0 HH21 ARG A 32 -2.211 28.804 8.832 1.00 7.82 H new ATOM 0 HH22 ARG A 32 -3.059 29.823 7.665 1.00 7.82 H new ATOM 522 N TYR A 33 -4.966 28.290 12.681 1.00 5.08 N ATOM 523 CA TYR A 33 -6.418 28.096 12.367 1.00 5.04 C ATOM 524 C TYR A 33 -6.649 28.084 10.843 1.00 5.16 C ATOM 525 O TYR A 33 -6.766 29.131 10.238 1.00 5.30 O ATOM 526 CB TYR A 33 -7.115 29.311 12.992 1.00 5.17 C ATOM 527 CG TYR A 33 -7.861 28.906 14.244 1.00 5.45 C ATOM 528 CD1 TYR A 33 -9.141 28.348 14.144 1.00 5.78 C ATOM 529 CD2 TYR A 33 -7.279 29.101 15.503 1.00 5.86 C ATOM 530 CE1 TYR A 33 -9.838 27.982 15.301 1.00 6.42 C ATOM 531 CE2 TYR A 33 -7.978 28.737 16.661 1.00 6.49 C ATOM 532 CZ TYR A 33 -9.257 28.177 16.560 1.00 6.74 C ATOM 533 OH TYR A 33 -9.946 27.819 17.701 1.00 7.61 O ATOM 0 H TYR A 33 -4.444 28.835 11.995 1.00 5.08 H new ATOM 0 HA TYR A 33 -6.796 27.149 12.752 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -6.378 30.077 13.232 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -7.808 29.750 12.274 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -9.591 28.200 13.173 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -6.292 29.532 15.581 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -10.824 27.549 15.223 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -7.530 28.888 17.632 1.00 6.49 H new ATOM 0 HH TYR A 33 -9.400 28.020 18.490 1.00 7.61 H new ATOM 592 N LYS A 38 -12.218 25.600 3.105 1.00 2.51 N ATOM 593 CA LYS A 38 -12.346 24.196 3.601 1.00 2.08 C ATOM 594 C LYS A 38 -10.963 23.620 3.908 1.00 1.89 C ATOM 595 O LYS A 38 -9.950 24.239 3.639 1.00 2.21 O ATOM 596 CB LYS A 38 -13.002 23.415 2.457 1.00 2.37 C ATOM 597 CG LYS A 38 -14.447 23.887 2.265 1.00 2.95 C ATOM 598 CD LYS A 38 -15.096 23.103 1.122 1.00 3.66 C ATOM 599 CE LYS A 38 -16.525 23.617 0.892 1.00 4.47 C ATOM 600 NZ LYS A 38 -17.429 22.524 1.358 1.00 5.23 N ATOM 0 HA LYS A 38 -12.933 24.140 4.518 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -12.438 23.560 1.536 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -12.985 22.348 2.677 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -15.013 23.743 3.185 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -14.465 24.954 2.044 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -14.508 23.214 0.211 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -15.115 22.040 1.362 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -16.704 24.537 1.449 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -16.695 23.843 -0.161 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -18.419 22.813 1.227 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -17.244 21.662 0.806 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -17.254 22.334 2.365 1.00 5.23 H new ATOM 614 N ARG A 39 -10.915 22.443 4.479 1.00 1.82 N ATOM 615 CA ARG A 39 -9.602 21.824 4.817 1.00 2.18 C ATOM 616 C ARG A 39 -8.852 21.474 3.532 1.00 2.05 C ATOM 617 O ARG A 39 -7.653 21.654 3.432 1.00 2.60 O ATOM 618 CB ARG A 39 -9.942 20.557 5.606 1.00 2.64 C ATOM 619 CG ARG A 39 -10.516 20.945 6.972 1.00 3.18 C ATOM 620 CD ARG A 39 -10.860 19.682 7.769 1.00 3.80 C ATOM 621 NE ARG A 39 -11.987 19.044 7.031 1.00 4.27 N ATOM 622 CZ ARG A 39 -13.094 18.753 7.658 1.00 4.66 C ATOM 623 NH1 ARG A 39 -13.124 17.754 8.497 1.00 5.15 N ATOM 624 NH2 ARG A 39 -14.171 19.460 7.445 1.00 4.95 N ATOM 0 H ARG A 39 -11.732 21.884 4.725 1.00 1.82 H new ATOM 0 HA ARG A 39 -8.963 22.493 5.393 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -10.664 19.955 5.054 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.049 19.946 5.735 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -9.793 21.548 7.522 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -11.408 21.558 6.841 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -10.003 19.012 7.833 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -11.149 19.928 8.791 1.00 3.80 H new ATOM 0 HE ARG A 39 -11.893 18.835 6.037 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -12.283 17.201 8.662 1.00 5.15 H new ATOM 0 HH12 ARG A 39 -13.989 17.526 8.988 1.00 5.15 H new ATOM 0 HH21 ARG A 39 -14.147 20.240 6.788 1.00 4.95 H new ATOM 0 HH22 ARG A 39 -15.036 19.232 7.935 1.00 4.95 H new ATOM 638 N GLY A 40 -9.557 20.981 2.549 1.00 1.61 N ATOM 639 CA GLY A 40 -8.905 20.619 1.257 1.00 1.60 C ATOM 640 C GLY A 40 -8.857 19.098 1.114 1.00 1.44 C ATOM 641 O GLY A 40 -9.184 18.554 0.076 1.00 1.40 O ATOM 0 H GLY A 40 -10.562 20.813 2.586 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -9.458 21.055 0.425 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -7.896 21.030 1.220 1.00 1.60 H new ATOM 645 N ILE A 41 -8.453 18.409 2.151 1.00 1.46 N ATOM 646 CA ILE A 41 -8.384 16.915 2.084 1.00 1.41 C ATOM 647 C ILE A 41 -9.773 16.337 1.792 1.00 1.15 C ATOM 648 O ILE A 41 -9.941 15.526 0.901 1.00 1.07 O ATOM 649 CB ILE A 41 -7.874 16.464 3.459 1.00 1.67 C ATOM 650 CG1 ILE A 41 -6.477 17.045 3.698 1.00 2.11 C ATOM 651 CG2 ILE A 41 -7.790 14.935 3.508 1.00 1.90 C ATOM 652 CD1 ILE A 41 -6.072 16.808 5.153 1.00 2.49 C ATOM 0 H ILE A 41 -8.168 18.815 3.042 1.00 1.46 H new ATOM 0 HA ILE A 41 -7.726 16.568 1.287 1.00 1.41 H new ATOM 0 HB ILE A 41 -8.562 16.816 4.227 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -5.757 16.577 3.027 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -6.472 18.112 3.477 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -7.427 14.622 4.487 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -8.779 14.511 3.335 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -7.104 14.583 2.737 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -5.078 17.221 5.326 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -6.788 17.297 5.814 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -6.061 15.737 5.358 1.00 2.49 H new ATOM 664 N VAL A 42 -10.767 16.755 2.536 1.00 1.09 N ATOM 665 CA VAL A 42 -12.151 16.236 2.305 1.00 0.95 C ATOM 666 C VAL A 42 -12.598 16.587 0.880 1.00 0.76 C ATOM 667 O VAL A 42 -13.190 15.779 0.189 1.00 0.70 O ATOM 668 CB VAL A 42 -13.025 16.931 3.357 1.00 1.06 C ATOM 669 CG1 VAL A 42 -14.518 16.654 3.096 1.00 1.33 C ATOM 670 CG2 VAL A 42 -12.644 16.416 4.750 1.00 1.72 C ATOM 0 H VAL A 42 -10.680 17.433 3.293 1.00 1.09 H new ATOM 0 HA VAL A 42 -12.218 15.152 2.398 1.00 0.95 H new ATOM 0 HB VAL A 42 -12.858 18.006 3.298 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -15.119 17.156 3.854 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -14.791 17.029 2.109 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -14.702 15.581 3.140 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -13.263 16.907 5.501 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -12.804 15.339 4.796 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -11.594 16.635 4.944 1.00 1.72 H new ATOM 680 N GLU A 43 -12.312 17.787 0.441 1.00 0.80 N ATOM 681 CA GLU A 43 -12.710 18.199 -0.938 1.00 0.81 C ATOM 682 C GLU A 43 -12.037 17.288 -1.973 1.00 0.77 C ATOM 683 O GLU A 43 -12.637 16.902 -2.959 1.00 0.77 O ATOM 684 CB GLU A 43 -12.210 19.639 -1.092 1.00 1.09 C ATOM 685 CG GLU A 43 -13.033 20.570 -0.197 1.00 1.81 C ATOM 686 CD GLU A 43 -14.489 20.590 -0.667 1.00 2.31 C ATOM 687 OE1 GLU A 43 -14.725 21.029 -1.780 1.00 2.70 O ATOM 688 OE2 GLU A 43 -15.342 20.162 0.094 1.00 2.92 O ATOM 0 H GLU A 43 -11.819 18.499 0.980 1.00 0.80 H new ATOM 0 HA GLU A 43 -13.786 18.126 -1.093 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -11.155 19.699 -0.823 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -12.292 19.953 -2.133 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -12.980 20.234 0.838 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -12.618 21.578 -0.226 1.00 1.81 H new ATOM 695 N GLN A 44 -10.792 16.944 -1.749 1.00 0.82 N ATOM 696 CA GLN A 44 -10.062 16.057 -2.709 1.00 0.88 C ATOM 697 C GLN A 44 -10.689 14.661 -2.752 1.00 0.72 C ATOM 698 O GLN A 44 -10.811 14.069 -3.808 1.00 0.77 O ATOM 699 CB GLN A 44 -8.622 15.994 -2.198 1.00 1.02 C ATOM 700 CG GLN A 44 -7.925 17.326 -2.487 1.00 1.35 C ATOM 701 CD GLN A 44 -7.633 17.431 -3.986 1.00 1.58 C ATOM 702 OE1 GLN A 44 -8.302 18.153 -4.699 1.00 1.78 O ATOM 703 NE2 GLN A 44 -6.653 16.737 -4.498 1.00 2.25 N ATOM 0 H GLN A 44 -10.248 17.241 -0.939 1.00 0.82 H new ATOM 0 HA GLN A 44 -10.110 16.444 -3.727 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -8.612 15.790 -1.127 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -8.087 15.177 -2.683 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -8.556 18.156 -2.169 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -6.997 17.395 -1.919 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -6.091 16.131 -3.901 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -6.449 16.801 -5.495 1.00 2.25 H new ATOM 712 N CYS A 45 -11.092 14.128 -1.621 1.00 0.61 N ATOM 713 CA CYS A 45 -11.714 12.768 -1.624 1.00 0.57 C ATOM 714 C CYS A 45 -13.127 12.857 -2.214 1.00 0.57 C ATOM 715 O CYS A 45 -13.643 11.893 -2.748 1.00 0.88 O ATOM 716 CB CYS A 45 -11.764 12.314 -0.159 1.00 0.65 C ATOM 717 SG CYS A 45 -10.091 11.991 0.490 1.00 0.80 S ATOM 0 H CYS A 45 -11.017 14.572 -0.706 1.00 0.61 H new ATOM 0 HA CYS A 45 -11.147 12.060 -2.227 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -12.249 13.080 0.445 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -12.369 11.411 -0.076 1.00 0.65 H new ATOM 722 N CYS A 46 -13.747 14.010 -2.145 1.00 0.61 N ATOM 723 CA CYS A 46 -15.112 14.161 -2.735 1.00 0.71 C ATOM 724 C CYS A 46 -15.005 14.104 -4.262 1.00 0.74 C ATOM 725 O CYS A 46 -15.828 13.509 -4.931 1.00 0.85 O ATOM 726 CB CYS A 46 -15.611 15.536 -2.271 1.00 0.81 C ATOM 727 SG CYS A 46 -16.914 15.346 -1.020 1.00 1.17 S ATOM 0 H CYS A 46 -13.368 14.850 -1.707 1.00 0.61 H new ATOM 0 HA CYS A 46 -15.797 13.372 -2.423 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -14.782 16.111 -1.858 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -15.995 16.097 -3.123 1.00 0.81 H new ATOM 732 N THR A 47 -13.985 14.716 -4.812 1.00 0.72 N ATOM 733 CA THR A 47 -13.799 14.700 -6.295 1.00 0.83 C ATOM 734 C THR A 47 -13.289 13.328 -6.748 1.00 0.77 C ATOM 735 O THR A 47 -13.701 12.809 -7.768 1.00 0.89 O ATOM 736 CB THR A 47 -12.753 15.781 -6.576 1.00 0.92 C ATOM 737 OG1 THR A 47 -11.598 15.534 -5.786 1.00 1.23 O ATOM 738 CG2 THR A 47 -13.329 17.154 -6.228 1.00 1.59 C ATOM 0 H THR A 47 -13.271 15.228 -4.294 1.00 0.72 H new ATOM 0 HA THR A 47 -14.730 14.886 -6.830 1.00 0.83 H new ATOM 0 HB THR A 47 -12.483 15.762 -7.632 1.00 0.92 H new ATOM 0 HG1 THR A 47 -11.833 14.947 -5.037 1.00 1.23 H new ATOM 0 HG21 THR A 47 -12.583 17.923 -6.429 1.00 1.59 H new ATOM 0 HG22 THR A 47 -14.215 17.341 -6.834 1.00 1.59 H new ATOM 0 HG23 THR A 47 -13.600 17.178 -5.173 1.00 1.59 H new ATOM 746 N SER A 48 -12.395 12.742 -5.993 1.00 0.65 N ATOM 747 CA SER A 48 -11.849 11.402 -6.366 1.00 0.67 C ATOM 748 C SER A 48 -11.810 10.498 -5.132 1.00 0.57 C ATOM 749 O SER A 48 -11.744 10.972 -4.017 1.00 0.52 O ATOM 750 CB SER A 48 -10.434 11.676 -6.873 1.00 0.77 C ATOM 751 OG SER A 48 -10.455 12.805 -7.737 1.00 1.19 O ATOM 0 H SER A 48 -12.018 13.136 -5.131 1.00 0.65 H new ATOM 0 HA SER A 48 -12.457 10.898 -7.117 1.00 0.67 H new ATOM 0 HB2 SER A 48 -9.763 11.859 -6.033 1.00 0.77 H new ATOM 0 HB3 SER A 48 -10.050 10.805 -7.404 1.00 0.77 H new ATOM 0 HG SER A 48 -9.548 12.984 -8.063 1.00 1.19 H new ATOM 757 N ILE A 49 -11.849 9.203 -5.321 1.00 0.67 N ATOM 758 CA ILE A 49 -11.816 8.276 -4.147 1.00 0.66 C ATOM 759 C ILE A 49 -10.390 8.174 -3.596 1.00 0.64 C ATOM 760 O ILE A 49 -9.468 7.803 -4.297 1.00 0.74 O ATOM 761 CB ILE A 49 -12.293 6.922 -4.690 1.00 0.80 C ATOM 762 CG1 ILE A 49 -13.718 7.074 -5.237 1.00 0.94 C ATOM 763 CG2 ILE A 49 -12.278 5.868 -3.570 1.00 1.19 C ATOM 764 CD1 ILE A 49 -14.112 5.808 -6.002 1.00 0.99 C ATOM 0 H ILE A 49 -11.902 8.748 -6.233 1.00 0.67 H new ATOM 0 HA ILE A 49 -12.445 8.623 -3.327 1.00 0.66 H new ATOM 0 HB ILE A 49 -11.624 6.597 -5.487 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -14.416 7.248 -4.418 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -13.775 7.941 -5.895 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.618 4.911 -3.966 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -11.264 5.761 -3.184 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -12.941 6.184 -2.765 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -15.125 5.918 -6.390 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -13.421 5.654 -6.831 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -14.071 4.950 -5.331 1.00 0.99 H new ATOM 776 N CYS A 50 -10.213 8.505 -2.342 1.00 0.63 N ATOM 777 CA CYS A 50 -8.854 8.436 -1.725 1.00 0.71 C ATOM 778 C CYS A 50 -8.511 6.978 -1.390 1.00 0.76 C ATOM 779 O CYS A 50 -9.385 6.170 -1.142 1.00 0.85 O ATOM 780 CB CYS A 50 -8.951 9.313 -0.471 1.00 0.74 C ATOM 781 SG CYS A 50 -9.075 11.048 -0.988 1.00 0.90 S ATOM 0 H CYS A 50 -10.954 8.821 -1.717 1.00 0.63 H new ATOM 0 HA CYS A 50 -8.061 8.787 -2.385 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -9.822 9.031 0.121 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -8.075 9.168 0.161 1.00 0.74 H new ATOM 786 N SER A 51 -7.246 6.630 -1.422 1.00 0.79 N ATOM 787 CA SER A 51 -6.843 5.213 -1.150 1.00 0.89 C ATOM 788 C SER A 51 -6.833 4.894 0.349 1.00 0.76 C ATOM 789 O SER A 51 -6.566 5.739 1.181 1.00 0.66 O ATOM 790 CB SER A 51 -5.432 5.088 -1.725 1.00 1.04 C ATOM 791 OG SER A 51 -4.510 5.745 -0.864 1.00 1.01 O ATOM 0 H SER A 51 -6.475 7.266 -1.625 1.00 0.79 H new ATOM 0 HA SER A 51 -7.548 4.513 -1.599 1.00 0.89 H new ATOM 0 HB2 SER A 51 -5.162 4.037 -1.830 1.00 1.04 H new ATOM 0 HB3 SER A 51 -5.393 5.529 -2.721 1.00 1.04 H new ATOM 0 HG SER A 51 -3.810 5.115 -0.592 1.00 1.01 H new ATOM 797 N LEU A 52 -7.111 3.659 0.682 1.00 0.80 N ATOM 798 CA LEU A 52 -7.115 3.224 2.111 1.00 0.76 C ATOM 799 C LEU A 52 -5.733 3.439 2.737 1.00 0.65 C ATOM 800 O LEU A 52 -5.613 3.827 3.884 1.00 0.59 O ATOM 801 CB LEU A 52 -7.461 1.729 2.079 1.00 0.92 C ATOM 802 CG LEU A 52 -7.494 1.170 3.506 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.653 1.802 4.277 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.683 -0.348 3.456 1.00 1.25 C ATOM 0 H LEU A 52 -7.339 2.923 0.013 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.828 3.793 2.708 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -8.428 1.581 1.599 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.724 1.189 1.485 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.555 1.403 4.007 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.675 1.404 5.291 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.518 2.883 4.315 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.593 1.571 3.776 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.706 -0.745 4.471 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -8.621 -0.581 2.953 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.856 -0.800 2.908 1.00 1.25 H new ATOM 816 N TYR A 53 -4.692 3.157 1.996 1.00 0.69 N ATOM 817 CA TYR A 53 -3.307 3.305 2.543 1.00 0.69 C ATOM 818 C TYR A 53 -3.057 4.751 2.990 1.00 0.61 C ATOM 819 O TYR A 53 -2.473 4.988 4.032 1.00 0.60 O ATOM 820 CB TYR A 53 -2.387 2.928 1.383 1.00 0.85 C ATOM 821 CG TYR A 53 -0.940 3.019 1.809 1.00 0.95 C ATOM 822 CD1 TYR A 53 -0.235 4.219 1.656 1.00 1.02 C ATOM 823 CD2 TYR A 53 -0.302 1.897 2.352 1.00 1.06 C ATOM 824 CE1 TYR A 53 1.108 4.296 2.046 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.039 1.974 2.743 1.00 1.19 C ATOM 826 CZ TYR A 53 1.744 3.173 2.590 1.00 1.25 C ATOM 827 OH TYR A 53 3.067 3.249 2.974 1.00 1.43 O ATOM 0 H TYR A 53 -4.741 2.829 1.031 1.00 0.69 H new ATOM 0 HA TYR A 53 -3.139 2.678 3.418 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.611 1.916 1.047 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.566 3.592 0.537 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.727 5.085 1.237 1.00 1.02 H new ATOM 0 HD2 TYR A 53 -0.846 0.971 2.469 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.653 5.221 1.927 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.530 1.108 3.163 1.00 1.19 H new ATOM 0 HH TYR A 53 3.354 2.383 3.332 1.00 1.43 H new ATOM 837 N GLN A 54 -3.503 5.717 2.224 1.00 0.62 N ATOM 838 CA GLN A 54 -3.294 7.140 2.628 1.00 0.64 C ATOM 839 C GLN A 54 -4.164 7.478 3.843 1.00 0.52 C ATOM 840 O GLN A 54 -3.724 8.157 4.752 1.00 0.57 O ATOM 841 CB GLN A 54 -3.693 7.980 1.411 1.00 0.77 C ATOM 842 CG GLN A 54 -2.654 7.785 0.304 1.00 0.95 C ATOM 843 CD GLN A 54 -3.038 8.618 -0.921 1.00 1.21 C ATOM 844 OE1 GLN A 54 -3.515 9.728 -0.790 1.00 1.48 O ATOM 845 NE2 GLN A 54 -2.833 8.132 -2.115 1.00 1.58 N ATOM 0 H GLN A 54 -3.999 5.582 1.343 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.262 7.336 2.918 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -4.680 7.683 1.057 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -3.757 9.033 1.686 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -1.668 8.081 0.662 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.591 6.731 0.033 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -2.433 7.200 -2.225 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -3.073 8.684 -2.938 1.00 1.58 H new ATOM 854 N LEU A 55 -5.384 6.993 3.881 1.00 0.47 N ATOM 855 CA LEU A 55 -6.268 7.276 5.057 1.00 0.50 C ATOM 856 C LEU A 55 -5.621 6.732 6.332 1.00 0.49 C ATOM 857 O LEU A 55 -5.589 7.387 7.357 1.00 0.58 O ATOM 858 CB LEU A 55 -7.581 6.542 4.771 1.00 0.60 C ATOM 859 CG LEU A 55 -8.315 7.236 3.623 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.496 6.373 3.175 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.830 8.599 4.096 1.00 0.80 C ATOM 0 H LEU A 55 -5.804 6.416 3.152 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.430 8.344 5.201 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.380 5.503 4.512 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.207 6.533 5.664 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.630 7.376 2.787 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.019 6.868 2.357 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -9.131 5.403 2.838 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.181 6.232 4.011 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.353 9.094 3.278 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.514 8.459 4.933 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -7.989 9.215 4.414 1.00 0.80 H new ATOM 873 N GLU A 56 -5.101 5.537 6.262 1.00 0.47 N ATOM 874 CA GLU A 56 -4.438 4.922 7.452 1.00 0.57 C ATOM 875 C GLU A 56 -3.256 5.781 7.911 1.00 0.60 C ATOM 876 O GLU A 56 -3.026 5.952 9.093 1.00 0.71 O ATOM 877 CB GLU A 56 -3.956 3.550 6.977 1.00 0.64 C ATOM 878 CG GLU A 56 -5.168 2.640 6.748 1.00 1.05 C ATOM 879 CD GLU A 56 -4.716 1.253 6.266 1.00 1.42 C ATOM 880 OE1 GLU A 56 -3.546 1.097 5.949 1.00 2.07 O ATOM 881 OE2 GLU A 56 -5.554 0.367 6.221 1.00 1.92 O ATOM 0 H GLU A 56 -5.106 4.954 5.425 1.00 0.47 H new ATOM 0 HA GLU A 56 -5.116 4.842 8.302 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -3.384 3.652 6.055 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -3.290 3.109 7.719 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.737 2.543 7.673 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.833 3.089 6.010 1.00 1.05 H new ATOM 888 N ASN A 57 -2.502 6.312 6.981 1.00 0.60 N ATOM 889 CA ASN A 57 -1.319 7.153 7.354 1.00 0.75 C ATOM 890 C ASN A 57 -1.769 8.404 8.112 1.00 0.82 C ATOM 891 O ASN A 57 -1.132 8.826 9.060 1.00 0.93 O ATOM 892 CB ASN A 57 -0.659 7.542 6.028 1.00 0.83 C ATOM 893 CG ASN A 57 0.694 8.211 6.299 1.00 1.27 C ATOM 894 OD1 ASN A 57 0.995 8.578 7.419 1.00 1.69 O ATOM 895 ND2 ASN A 57 1.530 8.385 5.312 1.00 1.93 N ATOM 0 H ASN A 57 -2.653 6.200 5.978 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.631 6.615 8.007 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.520 6.657 5.407 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.307 8.221 5.474 1.00 0.83 H new ATOM 0 HD21 ASN A 57 2.433 8.828 5.481 1.00 1.93 H new ATOM 0 HD22 ASN A 57 1.280 8.078 4.372 1.00 1.93 H new ATOM 902 N TYR A 58 -2.859 9.000 7.701 1.00 0.81 N ATOM 903 CA TYR A 58 -3.357 10.229 8.396 1.00 0.94 C ATOM 904 C TYR A 58 -3.655 9.922 9.864 1.00 0.94 C ATOM 905 O TYR A 58 -3.406 10.730 10.739 1.00 1.06 O ATOM 906 CB TYR A 58 -4.652 10.605 7.681 1.00 0.98 C ATOM 907 CG TYR A 58 -4.344 11.323 6.387 1.00 1.09 C ATOM 908 CD1 TYR A 58 -3.713 12.573 6.404 1.00 1.72 C ATOM 909 CD2 TYR A 58 -4.697 10.737 5.168 1.00 1.52 C ATOM 910 CE1 TYR A 58 -3.436 13.233 5.198 1.00 1.87 C ATOM 911 CE2 TYR A 58 -4.421 11.393 3.966 1.00 1.65 C ATOM 912 CZ TYR A 58 -3.789 12.642 3.978 1.00 1.46 C ATOM 913 OH TYR A 58 -3.513 13.294 2.789 1.00 1.68 O ATOM 0 H TYR A 58 -3.428 8.689 6.913 1.00 0.81 H new ATOM 0 HA TYR A 58 -2.621 11.032 8.368 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.237 9.708 7.477 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -5.259 11.243 8.324 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -3.440 13.028 7.345 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -5.185 9.774 5.155 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -2.950 14.198 5.210 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -4.695 10.936 3.027 1.00 1.65 H new ATOM 0 HH TYR A 58 -3.822 12.747 2.037 1.00 1.68 H new ATOM 923 N CYS A 59 -4.191 8.762 10.132 1.00 0.86 N ATOM 924 CA CYS A 59 -4.517 8.389 11.539 1.00 0.93 C ATOM 925 C CYS A 59 -3.304 7.739 12.215 1.00 0.96 C ATOM 926 O CYS A 59 -3.250 7.630 13.426 1.00 1.24 O ATOM 927 CB CYS A 59 -5.661 7.382 11.419 1.00 0.92 C ATOM 928 SG CYS A 59 -6.422 7.134 13.041 1.00 1.04 S ATOM 0 H CYS A 59 -4.418 8.054 9.434 1.00 0.86 H new ATOM 0 HA CYS A 59 -4.789 9.255 12.143 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -6.404 7.744 10.709 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -5.286 6.434 11.033 1.00 0.92 H new ATOM 933 N ASN A 60 -2.326 7.318 11.447 1.00 1.04 N ATOM 934 CA ASN A 60 -1.114 6.689 12.059 1.00 1.11 C ATOM 935 C ASN A 60 -0.278 7.750 12.779 1.00 1.36 C ATOM 936 O ASN A 60 0.877 7.477 13.059 1.00 1.95 O ATOM 937 CB ASN A 60 -0.329 6.082 10.893 1.00 1.58 C ATOM 938 CG ASN A 60 -0.979 4.762 10.466 1.00 1.94 C ATOM 939 OD1 ASN A 60 -1.722 4.163 11.219 1.00 2.08 O ATOM 940 ND2 ASN A 60 -0.720 4.274 9.284 1.00 2.56 N ATOM 941 OXT ASN A 60 -0.808 8.819 13.037 1.00 1.82 O ATOM 0 H ASN A 60 -2.315 7.383 10.429 1.00 1.04 H new ATOM 0 HA ASN A 60 -1.377 5.932 12.798 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.309 6.777 10.054 1.00 1.58 H new ATOM 0 HB3 ASN A 60 0.706 5.910 11.189 1.00 1.58 H new ATOM 0 HD21 ASN A 60 -1.141 3.391 8.993 1.00 2.56 H new ATOM 0 HD22 ASN A 60 -0.097 4.775 8.651 1.00 2.56 H new