USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0188 K(o=-0.019,f=-1.5!) USER MOD Single : A 4 GLN : amide:sc= -0.0933 K(o=-0.093,f=-0.74) USER MOD Single : A 5 HIS : no HD1:sc= -3.41 K(o=-3.4,f=-4.6!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.0372 X(o=-0.037,f=-0.058) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -20:sc= -0.232 USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= -0.01 (180deg=-0.289) 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 K(o=0,f=-1.2) USER MOD Single : A 47 THR OG1 : rot -100:sc= 1.28 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -160:sc= -0.103 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -2.16 K(o=-2.2,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -21.128 -3.613 -6.776 1.00 4.65 N ATOM 2 CA PHE A 1 -20.130 -3.201 -5.750 1.00 4.11 C ATOM 3 C PHE A 1 -19.593 -1.805 -6.076 1.00 3.83 C ATOM 4 O PHE A 1 -19.289 -1.499 -7.213 1.00 3.99 O ATOM 5 CB PHE A 1 -19.014 -4.240 -5.843 1.00 4.01 C ATOM 6 CG PHE A 1 -18.071 -4.067 -4.678 1.00 3.74 C ATOM 7 CD1 PHE A 1 -17.088 -3.071 -4.714 1.00 3.61 C ATOM 8 CD2 PHE A 1 -18.183 -4.900 -3.559 1.00 4.02 C ATOM 9 CE1 PHE A 1 -16.217 -2.909 -3.630 1.00 3.71 C ATOM 10 CE2 PHE A 1 -17.313 -4.738 -2.476 1.00 4.07 C ATOM 11 CZ PHE A 1 -16.329 -3.743 -2.511 1.00 3.89 C ATOM 0 H1 PHE A 1 -21.488 -4.562 -6.548 1.00 4.65 H new ATOM 0 H2 PHE A 1 -21.917 -2.936 -6.784 1.00 4.65 H new ATOM 0 H3 PHE A 1 -20.676 -3.630 -7.713 1.00 4.65 H new ATOM 0 HA PHE A 1 -20.558 -3.154 -4.749 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -19.436 -5.245 -5.837 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -18.474 -4.126 -6.783 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -17.002 -2.428 -5.577 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -18.942 -5.668 -3.532 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -15.459 -2.141 -3.657 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -17.400 -5.381 -1.612 1.00 4.07 H new ATOM 0 HZ PHE A 1 -15.656 -3.619 -1.675 1.00 3.89 H new ATOM 23 N VAL A 2 -19.481 -0.957 -5.086 1.00 3.54 N ATOM 24 CA VAL A 2 -18.977 0.417 -5.317 1.00 3.29 C ATOM 25 C VAL A 2 -17.863 0.754 -4.323 1.00 2.82 C ATOM 26 O VAL A 2 -17.737 0.137 -3.282 1.00 2.82 O ATOM 27 CB VAL A 2 -20.187 1.331 -5.099 1.00 3.58 C ATOM 28 CG1 VAL A 2 -21.265 1.022 -6.141 1.00 4.16 C ATOM 29 CG2 VAL A 2 -20.762 1.116 -3.689 1.00 3.64 C ATOM 0 H VAL A 2 -19.722 -1.167 -4.117 1.00 3.54 H new ATOM 0 HA VAL A 2 -18.554 0.533 -6.315 1.00 3.29 H new ATOM 0 HB VAL A 2 -19.868 2.368 -5.203 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -22.123 1.675 -5.981 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -20.863 1.189 -7.140 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -21.577 -0.018 -6.044 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -21.622 1.770 -3.543 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -21.073 0.077 -3.577 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -19.999 1.348 -2.946 1.00 3.64 H new ATOM 39 N ASN A 3 -17.061 1.735 -4.641 1.00 2.55 N ATOM 40 CA ASN A 3 -15.950 2.137 -3.728 1.00 2.20 C ATOM 41 C ASN A 3 -15.609 3.608 -3.962 1.00 1.96 C ATOM 42 O ASN A 3 -14.664 3.939 -4.652 1.00 2.06 O ATOM 43 CB ASN A 3 -14.772 1.241 -4.113 1.00 2.31 C ATOM 44 CG ASN A 3 -13.642 1.412 -3.096 1.00 2.76 C ATOM 45 OD1 ASN A 3 -13.884 1.723 -1.946 1.00 3.19 O ATOM 46 ND2 ASN A 3 -12.407 1.222 -3.474 1.00 3.31 N ATOM 0 H ASN A 3 -17.128 2.280 -5.501 1.00 2.55 H new ATOM 0 HA ASN A 3 -16.208 2.026 -2.675 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -15.090 0.199 -4.146 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -14.418 1.498 -5.111 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -11.646 1.334 -2.805 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -12.203 0.961 -4.439 1.00 3.31 H new ATOM 53 N GLN A 4 -16.388 4.489 -3.392 1.00 1.80 N ATOM 54 CA GLN A 4 -16.143 5.950 -3.570 1.00 1.63 C ATOM 55 C GLN A 4 -15.056 6.416 -2.599 1.00 1.33 C ATOM 56 O GLN A 4 -14.652 5.684 -1.715 1.00 1.28 O ATOM 57 CB GLN A 4 -17.479 6.622 -3.244 1.00 1.77 C ATOM 58 CG GLN A 4 -18.560 6.111 -4.204 1.00 2.12 C ATOM 59 CD GLN A 4 -18.231 6.555 -5.631 1.00 2.39 C ATOM 60 OE1 GLN A 4 -17.788 7.665 -5.848 1.00 2.69 O ATOM 61 NE2 GLN A 4 -18.426 5.725 -6.620 1.00 2.99 N ATOM 0 H GLN A 4 -17.190 4.257 -2.806 1.00 1.80 H new ATOM 0 HA GLN A 4 -15.803 6.195 -4.576 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -17.763 6.408 -2.214 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -17.384 7.704 -3.331 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -18.619 5.024 -4.155 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -19.535 6.497 -3.908 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -18.798 4.793 -6.438 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -18.206 6.009 -7.575 1.00 2.99 H new ATOM 70 N HIS A 5 -14.579 7.624 -2.759 1.00 1.23 N ATOM 71 CA HIS A 5 -13.508 8.132 -1.838 1.00 1.02 C ATOM 72 C HIS A 5 -14.077 8.374 -0.440 1.00 0.99 C ATOM 73 O HIS A 5 -15.255 8.624 -0.270 1.00 1.10 O ATOM 74 CB HIS A 5 -12.944 9.443 -2.437 1.00 1.09 C ATOM 75 CG HIS A 5 -14.023 10.344 -2.992 1.00 1.18 C ATOM 76 ND1 HIS A 5 -13.872 10.994 -4.208 1.00 1.08 N ATOM 77 CD2 HIS A 5 -15.255 10.718 -2.518 1.00 1.56 C ATOM 78 CE1 HIS A 5 -14.982 11.719 -4.423 1.00 1.19 C ATOM 79 NE2 HIS A 5 -15.860 11.588 -3.424 1.00 1.50 N ATOM 0 H HIS A 5 -14.880 8.279 -3.481 1.00 1.23 H new ATOM 0 HA HIS A 5 -12.711 7.395 -1.743 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -12.389 9.980 -1.667 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -12.236 9.200 -3.230 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -15.690 10.389 -1.586 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -15.145 12.333 -5.296 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -16.776 12.030 -3.342 1.00 1.50 H new ATOM 87 N LEU A 6 -13.240 8.276 0.563 1.00 0.97 N ATOM 88 CA LEU A 6 -13.712 8.472 1.963 1.00 1.05 C ATOM 89 C LEU A 6 -13.945 9.951 2.248 1.00 1.12 C ATOM 90 O LEU A 6 -13.043 10.676 2.623 1.00 1.57 O ATOM 91 CB LEU A 6 -12.589 7.931 2.843 1.00 1.22 C ATOM 92 CG LEU A 6 -12.759 6.423 3.007 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.047 5.696 1.865 1.00 1.83 C ATOM 94 CD2 LEU A 6 -12.156 5.996 4.344 1.00 1.84 C ATOM 0 H LEU A 6 -12.246 8.068 0.469 1.00 0.97 H new ATOM 0 HA LEU A 6 -14.658 7.963 2.148 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -11.621 8.153 2.394 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -12.608 8.419 3.818 1.00 1.22 H new ATOM 0 HG LEU A 6 -13.819 6.169 2.984 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -12.171 4.620 1.986 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -12.477 6.006 0.912 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -10.986 5.943 1.882 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -12.273 4.920 4.469 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -11.096 6.250 4.363 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -12.668 6.513 5.156 1.00 1.84 H new ATOM 106 N CYS A 7 -15.156 10.396 2.067 1.00 1.04 N ATOM 107 CA CYS A 7 -15.482 11.825 2.320 1.00 1.19 C ATOM 108 C CYS A 7 -16.952 11.971 2.722 1.00 1.16 C ATOM 109 O CYS A 7 -17.729 11.042 2.616 1.00 1.02 O ATOM 110 CB CYS A 7 -15.219 12.526 0.986 1.00 1.38 C ATOM 111 SG CYS A 7 -14.564 14.183 1.291 1.00 1.25 S ATOM 0 H CYS A 7 -15.940 9.825 1.752 1.00 1.04 H new ATOM 0 HA CYS A 7 -14.890 12.249 3.131 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -14.511 11.947 0.393 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -16.141 12.589 0.409 1.00 1.38 H new ATOM 116 N GLY A 8 -17.347 13.153 3.121 1.00 1.38 N ATOM 117 CA GLY A 8 -18.782 13.407 3.463 1.00 1.50 C ATOM 118 C GLY A 8 -19.261 12.393 4.515 1.00 1.35 C ATOM 119 O GLY A 8 -18.570 12.115 5.477 1.00 1.29 O ATOM 0 H GLY A 8 -16.733 13.961 3.226 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -18.899 14.421 3.844 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -19.397 13.331 2.566 1.00 1.50 H new ATOM 123 N SER A 9 -20.440 11.850 4.343 1.00 1.36 N ATOM 124 CA SER A 9 -20.976 10.863 5.337 1.00 1.26 C ATOM 125 C SER A 9 -20.215 9.534 5.258 1.00 1.03 C ATOM 126 O SER A 9 -20.025 8.857 6.253 1.00 0.94 O ATOM 127 CB SER A 9 -22.441 10.661 4.949 1.00 1.43 C ATOM 128 OG SER A 9 -23.161 11.862 5.198 1.00 2.26 O ATOM 0 H SER A 9 -21.058 12.047 3.556 1.00 1.36 H new ATOM 0 HA SER A 9 -20.866 11.223 6.360 1.00 1.26 H new ATOM 0 HB2 SER A 9 -22.517 10.389 3.896 1.00 1.43 H new ATOM 0 HB3 SER A 9 -22.871 9.840 5.522 1.00 1.43 H new ATOM 0 HG SER A 9 -24.101 11.738 4.949 1.00 2.26 H new ATOM 134 N HIS A 10 -19.788 9.155 4.083 1.00 0.97 N ATOM 135 CA HIS A 10 -19.045 7.865 3.923 1.00 0.82 C ATOM 136 C HIS A 10 -17.769 7.877 4.771 1.00 0.71 C ATOM 137 O HIS A 10 -17.359 6.862 5.302 1.00 0.62 O ATOM 138 CB HIS A 10 -18.703 7.773 2.433 1.00 0.92 C ATOM 139 CG HIS A 10 -18.009 6.466 2.154 1.00 1.35 C ATOM 140 ND1 HIS A 10 -18.545 5.247 2.540 1.00 2.09 N ATOM 141 CD2 HIS A 10 -16.820 6.173 1.533 1.00 2.08 C ATOM 142 CE1 HIS A 10 -17.688 4.286 2.152 1.00 2.63 C ATOM 143 NE2 HIS A 10 -16.619 4.795 1.533 1.00 2.61 N ATOM 0 H HIS A 10 -19.921 9.684 3.221 1.00 0.97 H new ATOM 0 HA HIS A 10 -19.636 7.011 4.253 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -19.612 7.849 1.836 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -18.062 8.606 2.145 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -16.144 6.900 1.109 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -17.845 3.231 2.320 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -15.826 4.284 1.144 1.00 2.61 H new ATOM 151 N LEU A 11 -17.137 9.016 4.889 1.00 0.85 N ATOM 152 CA LEU A 11 -15.877 9.098 5.692 1.00 0.96 C ATOM 153 C LEU A 11 -16.135 8.691 7.147 1.00 0.88 C ATOM 154 O LEU A 11 -15.374 7.939 7.725 1.00 0.84 O ATOM 155 CB LEU A 11 -15.445 10.567 5.617 1.00 1.26 C ATOM 156 CG LEU A 11 -14.161 10.782 6.429 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.020 9.956 5.832 1.00 2.07 C ATOM 158 CD2 LEU A 11 -13.788 12.265 6.402 1.00 2.00 C ATOM 0 H LEU A 11 -17.438 9.894 4.465 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.109 8.426 5.309 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -15.280 10.853 4.578 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.239 11.208 6.001 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.329 10.464 7.458 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.112 10.115 6.415 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.286 8.899 5.854 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -12.848 10.265 4.801 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -12.876 12.421 6.978 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -13.625 12.580 5.371 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -14.597 12.852 6.837 1.00 2.00 H new ATOM 170 N VAL A 12 -17.194 9.179 7.743 1.00 0.95 N ATOM 171 CA VAL A 12 -17.481 8.810 9.163 1.00 0.99 C ATOM 172 C VAL A 12 -17.738 7.304 9.256 1.00 0.79 C ATOM 173 O VAL A 12 -17.114 6.603 10.030 1.00 0.75 O ATOM 174 CB VAL A 12 -18.738 9.612 9.536 1.00 1.19 C ATOM 175 CG1 VAL A 12 -19.228 9.223 10.937 1.00 1.33 C ATOM 176 CG2 VAL A 12 -18.408 11.107 9.518 1.00 1.43 C ATOM 0 H VAL A 12 -17.868 9.812 7.312 1.00 0.95 H new ATOM 0 HA VAL A 12 -16.654 9.034 9.837 1.00 0.99 H new ATOM 0 HB VAL A 12 -19.523 9.391 8.812 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -20.119 9.801 11.184 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -19.468 8.160 10.956 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -18.446 9.432 11.667 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -19.297 11.679 9.782 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -17.616 11.314 10.238 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -18.075 11.394 8.521 1.00 1.43 H new ATOM 186 N GLU A 13 -18.651 6.810 8.464 1.00 0.74 N ATOM 187 CA GLU A 13 -18.961 5.349 8.487 1.00 0.69 C ATOM 188 C GLU A 13 -17.712 4.534 8.132 1.00 0.52 C ATOM 189 O GLU A 13 -17.399 3.546 8.769 1.00 0.55 O ATOM 190 CB GLU A 13 -20.060 5.148 7.437 1.00 0.81 C ATOM 191 CG GLU A 13 -20.460 3.666 7.384 1.00 1.18 C ATOM 192 CD GLU A 13 -21.561 3.445 6.336 1.00 1.56 C ATOM 193 OE1 GLU A 13 -22.102 4.423 5.841 1.00 2.03 O ATOM 194 OE2 GLU A 13 -21.849 2.294 6.050 1.00 2.23 O ATOM 0 H GLU A 13 -19.198 7.357 7.799 1.00 0.74 H new ATOM 0 HA GLU A 13 -19.284 5.015 9.473 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -20.928 5.760 7.683 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -19.706 5.474 6.459 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -19.590 3.057 7.140 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -20.812 3.343 8.364 1.00 1.18 H new ATOM 201 N ALA A 14 -17.010 4.939 7.105 1.00 0.47 N ATOM 202 CA ALA A 14 -15.789 4.193 6.677 1.00 0.50 C ATOM 203 C ALA A 14 -14.744 4.153 7.798 1.00 0.53 C ATOM 204 O ALA A 14 -14.181 3.114 8.087 1.00 0.60 O ATOM 205 CB ALA A 14 -15.246 4.960 5.468 1.00 0.64 C ATOM 0 H ALA A 14 -17.232 5.760 6.541 1.00 0.47 H new ATOM 0 HA ALA A 14 -16.022 3.156 6.434 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -14.346 4.468 5.099 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -15.999 4.977 4.680 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -15.006 5.981 5.763 1.00 0.64 H new ATOM 211 N LEU A 15 -14.473 5.273 8.422 1.00 0.60 N ATOM 212 CA LEU A 15 -13.453 5.293 9.518 1.00 0.75 C ATOM 213 C LEU A 15 -13.851 4.354 10.660 1.00 0.69 C ATOM 214 O LEU A 15 -13.014 3.667 11.217 1.00 0.76 O ATOM 215 CB LEU A 15 -13.382 6.744 9.999 1.00 0.93 C ATOM 216 CG LEU A 15 -12.729 7.604 8.914 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.844 9.082 9.291 1.00 1.31 C ATOM 218 CD2 LEU A 15 -11.249 7.222 8.786 1.00 1.28 C ATOM 0 H LEU A 15 -14.912 6.172 8.221 1.00 0.60 H new ATOM 0 HA LEU A 15 -12.483 4.945 9.162 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -14.383 7.115 10.221 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -12.807 6.805 10.923 1.00 0.93 H new ATOM 0 HG LEU A 15 -13.234 7.435 7.963 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -12.378 9.692 8.517 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.896 9.353 9.383 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -12.340 9.255 10.242 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.781 7.833 8.014 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -10.746 7.392 9.738 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -11.167 6.169 8.515 1.00 1.28 H new ATOM 230 N TYR A 16 -15.114 4.307 11.013 1.00 0.65 N ATOM 231 CA TYR A 16 -15.542 3.394 12.121 1.00 0.75 C ATOM 232 C TYR A 16 -15.210 1.942 11.763 1.00 0.75 C ATOM 233 O TYR A 16 -14.635 1.215 12.551 1.00 0.87 O ATOM 234 CB TYR A 16 -17.058 3.575 12.242 1.00 0.86 C ATOM 235 CG TYR A 16 -17.367 4.741 13.152 1.00 1.08 C ATOM 236 CD1 TYR A 16 -16.812 4.794 14.437 1.00 1.70 C ATOM 237 CD2 TYR A 16 -18.219 5.763 12.716 1.00 1.83 C ATOM 238 CE1 TYR A 16 -17.107 5.868 15.284 1.00 2.32 C ATOM 239 CE2 TYR A 16 -18.513 6.838 13.563 1.00 2.37 C ATOM 240 CZ TYR A 16 -17.958 6.890 14.847 1.00 2.43 C ATOM 241 OH TYR A 16 -18.250 7.948 15.683 1.00 3.19 O ATOM 0 H TYR A 16 -15.861 4.856 10.587 1.00 0.65 H new ATOM 0 HA TYR A 16 -15.032 3.624 13.056 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -17.492 3.747 11.257 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -17.511 2.665 12.636 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -16.156 4.005 14.774 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -18.649 5.722 11.726 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -16.678 5.908 16.274 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -19.168 7.628 13.226 1.00 2.37 H new ATOM 0 HH TYR A 16 -18.854 8.570 15.225 1.00 3.19 H new ATOM 251 N LEU A 17 -15.567 1.524 10.576 1.00 0.72 N ATOM 252 CA LEU A 17 -15.274 0.126 10.149 1.00 0.88 C ATOM 253 C LEU A 17 -13.770 -0.067 9.930 1.00 0.93 C ATOM 254 O LEU A 17 -13.210 -1.092 10.268 1.00 1.11 O ATOM 255 CB LEU A 17 -16.018 -0.055 8.831 1.00 0.92 C ATOM 256 CG LEU A 17 -17.526 -0.065 9.083 1.00 1.02 C ATOM 257 CD1 LEU A 17 -18.265 -0.004 7.744 1.00 1.29 C ATOM 258 CD2 LEU A 17 -17.912 -1.348 9.822 1.00 1.38 C ATOM 0 H LEU A 17 -16.051 2.094 9.882 1.00 0.72 H new ATOM 0 HA LEU A 17 -15.584 -0.598 10.902 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -15.760 0.751 8.144 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -15.713 -0.988 8.356 1.00 0.92 H new ATOM 0 HG LEU A 17 -17.800 0.798 9.690 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -19.340 -0.011 7.921 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -17.990 0.910 7.218 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -17.992 -0.868 7.138 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -18.987 -1.355 10.002 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -17.640 -2.213 9.217 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -17.385 -1.392 10.775 1.00 1.38 H new ATOM 270 N VAL A 18 -13.122 0.914 9.354 1.00 0.85 N ATOM 271 CA VAL A 18 -11.657 0.804 9.089 1.00 1.03 C ATOM 272 C VAL A 18 -10.858 1.038 10.374 1.00 1.05 C ATOM 273 O VAL A 18 -10.223 0.140 10.895 1.00 1.22 O ATOM 274 CB VAL A 18 -11.374 1.890 8.040 1.00 1.07 C ATOM 275 CG1 VAL A 18 -9.865 2.099 7.853 1.00 1.30 C ATOM 276 CG2 VAL A 18 -11.989 1.468 6.704 1.00 1.09 C ATOM 0 H VAL A 18 -13.548 1.791 9.055 1.00 0.85 H new ATOM 0 HA VAL A 18 -11.365 -0.185 8.735 1.00 1.03 H new ATOM 0 HB VAL A 18 -11.813 2.826 8.385 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -9.695 2.873 7.105 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -9.420 2.405 8.800 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -9.407 1.167 7.521 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -11.792 2.234 5.954 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -11.548 0.524 6.383 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -13.066 1.344 6.822 1.00 1.09 H new ATOM 286 N CYS A 19 -10.875 2.245 10.870 1.00 0.93 N ATOM 287 CA CYS A 19 -10.102 2.559 12.110 1.00 0.99 C ATOM 288 C CYS A 19 -10.858 2.103 13.360 1.00 1.04 C ATOM 289 O CYS A 19 -10.460 1.165 14.026 1.00 1.27 O ATOM 290 CB CYS A 19 -9.941 4.074 12.103 1.00 0.93 C ATOM 291 SG CYS A 19 -8.637 4.538 10.934 1.00 1.05 S ATOM 0 H CYS A 19 -11.391 3.029 10.471 1.00 0.93 H new ATOM 0 HA CYS A 19 -9.142 2.043 12.129 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -10.881 4.549 11.823 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -9.691 4.428 13.103 1.00 0.93 H new ATOM 296 N GLY A 20 -11.942 2.761 13.683 1.00 1.09 N ATOM 297 CA GLY A 20 -12.727 2.377 14.890 1.00 1.26 C ATOM 298 C GLY A 20 -11.859 2.523 16.147 1.00 1.30 C ATOM 299 O GLY A 20 -12.146 1.935 17.173 1.00 1.50 O ATOM 0 H GLY A 20 -12.317 3.551 13.159 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -13.612 3.007 14.974 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -13.075 1.348 14.796 1.00 1.26 H new ATOM 303 N GLU A 21 -10.798 3.295 16.076 1.00 1.60 N ATOM 304 CA GLU A 21 -9.917 3.466 17.263 1.00 1.74 C ATOM 305 C GLU A 21 -10.498 4.521 18.208 1.00 1.67 C ATOM 306 O GLU A 21 -11.130 5.470 17.785 1.00 1.99 O ATOM 307 CB GLU A 21 -8.568 3.922 16.708 1.00 2.08 C ATOM 308 CG GLU A 21 -7.508 3.819 17.811 1.00 2.54 C ATOM 309 CD GLU A 21 -6.102 4.030 17.228 1.00 3.22 C ATOM 310 OE1 GLU A 21 -5.990 4.243 16.030 1.00 3.90 O ATOM 311 OE2 GLU A 21 -5.156 3.975 17.996 1.00 3.49 O ATOM 0 H GLU A 21 -10.510 3.811 15.245 1.00 1.60 H new ATOM 0 HA GLU A 21 -9.823 2.544 17.837 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -8.284 3.304 15.856 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -8.637 4.949 16.349 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -7.704 4.564 18.582 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -7.567 2.841 18.290 1.00 2.54 H new ATOM 318 N ARG A 22 -10.294 4.346 19.484 1.00 1.74 N ATOM 319 CA ARG A 22 -10.834 5.315 20.484 1.00 1.98 C ATOM 320 C ARG A 22 -10.270 6.723 20.246 1.00 2.07 C ATOM 321 O ARG A 22 -10.974 7.707 20.373 1.00 2.34 O ATOM 322 CB ARG A 22 -10.387 4.770 21.842 1.00 2.24 C ATOM 323 CG ARG A 22 -11.078 3.427 22.088 1.00 2.68 C ATOM 324 CD ARG A 22 -10.647 2.861 23.443 1.00 3.12 C ATOM 325 NE ARG A 22 -11.282 1.514 23.510 1.00 3.76 N ATOM 326 CZ ARG A 22 -10.579 0.477 23.879 1.00 4.38 C ATOM 327 NH1 ARG A 22 -10.193 0.357 25.119 1.00 5.04 N ATOM 328 NH2 ARG A 22 -10.266 -0.442 23.006 1.00 4.68 N ATOM 0 H ARG A 22 -9.771 3.566 19.882 1.00 1.74 H new ATOM 0 HA ARG A 22 -11.918 5.408 20.417 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -9.304 4.646 21.861 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -10.641 5.475 22.633 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -12.160 3.555 22.065 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -10.823 2.726 21.293 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -9.562 2.791 23.516 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -10.981 3.497 24.262 1.00 3.12 H new ATOM 0 HE ARG A 22 -12.266 1.402 23.267 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -10.440 1.073 25.802 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -9.644 -0.453 25.406 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -10.570 -0.350 22.037 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -9.717 -1.252 23.293 1.00 4.68 H new ATOM 342 N GLY A 23 -9.005 6.827 19.916 1.00 2.11 N ATOM 343 CA GLY A 23 -8.389 8.172 19.684 1.00 2.42 C ATOM 344 C GLY A 23 -8.438 8.538 18.194 1.00 2.30 C ATOM 345 O GLY A 23 -7.596 9.265 17.701 1.00 2.34 O ATOM 0 H GLY A 23 -8.371 6.037 19.797 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -8.918 8.926 20.267 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -7.355 8.169 20.030 1.00 2.42 H new ATOM 349 N PHE A 24 -9.409 8.035 17.475 1.00 2.29 N ATOM 350 CA PHE A 24 -9.512 8.344 16.012 1.00 2.27 C ATOM 351 C PHE A 24 -10.036 9.783 15.773 1.00 2.05 C ATOM 352 O PHE A 24 -11.100 9.993 15.222 1.00 2.01 O ATOM 353 CB PHE A 24 -10.458 7.248 15.448 1.00 2.47 C ATOM 354 CG PHE A 24 -11.937 7.555 15.683 1.00 2.21 C ATOM 355 CD1 PHE A 24 -12.369 8.204 16.854 1.00 2.15 C ATOM 356 CD2 PHE A 24 -12.876 7.192 14.708 1.00 2.54 C ATOM 357 CE1 PHE A 24 -13.728 8.483 17.041 1.00 2.24 C ATOM 358 CE2 PHE A 24 -14.235 7.474 14.898 1.00 2.65 C ATOM 359 CZ PHE A 24 -14.660 8.118 16.065 1.00 2.41 C ATOM 0 H PHE A 24 -10.139 7.421 17.837 1.00 2.29 H new ATOM 0 HA PHE A 24 -8.546 8.325 15.507 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -10.281 7.139 14.378 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -10.213 6.292 15.911 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -11.651 8.487 17.610 1.00 2.15 H new ATOM 0 HD2 PHE A 24 -12.551 6.693 13.807 1.00 2.54 H new ATOM 0 HE1 PHE A 24 -14.057 8.981 17.941 1.00 2.24 H new ATOM 0 HE2 PHE A 24 -14.955 7.194 14.143 1.00 2.65 H new ATOM 0 HZ PHE A 24 -15.708 8.333 16.212 1.00 2.41 H new ATOM 369 N PHE A 25 -9.277 10.781 16.162 1.00 2.09 N ATOM 370 CA PHE A 25 -9.728 12.188 15.941 1.00 2.06 C ATOM 371 C PHE A 25 -9.629 12.545 14.453 1.00 1.84 C ATOM 372 O PHE A 25 -10.333 13.409 13.968 1.00 1.94 O ATOM 373 CB PHE A 25 -8.809 13.078 16.794 1.00 2.36 C ATOM 374 CG PHE A 25 -7.356 12.822 16.465 1.00 2.71 C ATOM 375 CD1 PHE A 25 -6.825 13.262 15.251 1.00 3.31 C ATOM 376 CD2 PHE A 25 -6.542 12.144 17.382 1.00 3.27 C ATOM 377 CE1 PHE A 25 -5.479 13.026 14.948 1.00 4.18 C ATOM 378 CE2 PHE A 25 -5.196 11.907 17.081 1.00 4.14 C ATOM 379 CZ PHE A 25 -4.664 12.348 15.864 1.00 4.50 C ATOM 0 H PHE A 25 -8.371 10.681 16.620 1.00 2.09 H new ATOM 0 HA PHE A 25 -10.769 12.329 16.230 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -9.047 14.127 16.619 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -8.987 12.883 17.852 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -7.453 13.785 14.545 1.00 3.31 H new ATOM 0 HD2 PHE A 25 -6.953 11.804 18.321 1.00 3.27 H new ATOM 0 HE1 PHE A 25 -5.069 13.366 14.009 1.00 4.18 H new ATOM 0 HE2 PHE A 25 -4.568 11.384 17.787 1.00 4.14 H new ATOM 0 HZ PHE A 25 -3.625 12.166 15.631 1.00 4.50 H new ATOM 389 N TYR A 26 -8.775 11.866 13.725 1.00 1.73 N ATOM 390 CA TYR A 26 -8.624 12.126 12.256 1.00 1.67 C ATOM 391 C TYR A 26 -8.542 13.626 11.933 1.00 1.87 C ATOM 392 O TYR A 26 -9.459 14.200 11.374 1.00 2.01 O ATOM 393 CB TYR A 26 -9.868 11.512 11.617 1.00 1.64 C ATOM 394 CG TYR A 26 -9.685 11.488 10.120 1.00 1.64 C ATOM 395 CD1 TYR A 26 -8.887 10.501 9.533 1.00 1.89 C ATOM 396 CD2 TYR A 26 -10.302 12.458 9.320 1.00 2.15 C ATOM 397 CE1 TYR A 26 -8.706 10.480 8.147 1.00 2.02 C ATOM 398 CE2 TYR A 26 -10.120 12.436 7.932 1.00 2.38 C ATOM 399 CZ TYR A 26 -9.322 11.447 7.345 1.00 2.05 C ATOM 400 OH TYR A 26 -9.144 11.425 5.977 1.00 2.39 O ATOM 0 H TYR A 26 -8.168 11.133 14.091 1.00 1.73 H new ATOM 0 HA TYR A 26 -7.697 11.695 11.878 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -10.026 10.502 11.994 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -10.753 12.092 11.880 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -8.410 9.754 10.151 1.00 1.89 H new ATOM 0 HD2 TYR A 26 -10.917 13.222 9.773 1.00 2.15 H new ATOM 0 HE1 TYR A 26 -8.090 9.717 7.695 1.00 2.02 H new ATOM 0 HE2 TYR A 26 -10.596 13.183 7.314 1.00 2.38 H new ATOM 0 HH TYR A 26 -9.641 12.165 5.570 1.00 2.39 H new ATOM 410 N THR A 27 -7.445 14.251 12.264 1.00 2.11 N ATOM 411 CA THR A 27 -7.288 15.703 11.964 1.00 2.44 C ATOM 412 C THR A 27 -5.845 16.003 11.533 1.00 2.63 C ATOM 413 O THR A 27 -4.951 15.226 11.804 1.00 2.92 O ATOM 414 CB THR A 27 -7.628 16.437 13.264 1.00 2.86 C ATOM 415 OG1 THR A 27 -6.836 15.920 14.323 1.00 3.33 O ATOM 416 CG2 THR A 27 -9.112 16.255 13.588 1.00 3.59 C ATOM 0 H THR A 27 -6.648 13.817 12.731 1.00 2.11 H new ATOM 0 HA THR A 27 -7.937 16.020 11.148 1.00 2.44 H new ATOM 0 HB THR A 27 -7.418 17.500 13.144 1.00 2.86 H new ATOM 0 HG1 THR A 27 -6.500 15.033 14.077 1.00 3.33 H new ATOM 0 HG21 THR A 27 -9.349 16.779 14.514 1.00 3.59 H new ATOM 0 HG22 THR A 27 -9.714 16.662 12.776 1.00 3.59 H new ATOM 0 HG23 THR A 27 -9.331 15.194 13.705 1.00 3.59 H new ATOM 424 N PRO A 28 -5.657 17.120 10.859 1.00 2.83 N ATOM 425 CA PRO A 28 -4.302 17.489 10.386 1.00 3.27 C ATOM 426 C PRO A 28 -3.431 17.938 11.562 1.00 3.39 C ATOM 427 O PRO A 28 -3.737 17.667 12.708 1.00 3.34 O ATOM 428 CB PRO A 28 -4.560 18.641 9.413 1.00 3.69 C ATOM 429 CG PRO A 28 -5.862 19.233 9.845 1.00 3.60 C ATOM 430 CD PRO A 28 -6.664 18.128 10.481 1.00 3.06 C ATOM 0 HA PRO A 28 -3.769 16.662 9.918 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -3.759 19.379 9.455 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -4.612 18.284 8.384 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -5.699 20.046 10.552 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -6.395 19.654 8.992 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -7.215 18.486 11.351 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -7.397 17.717 9.786 1.00 3.06 H new ATOM 438 N LYS A 29 -2.345 18.612 11.285 1.00 3.87 N ATOM 439 CA LYS A 29 -1.441 19.071 12.381 1.00 4.17 C ATOM 440 C LYS A 29 -2.144 20.109 13.269 1.00 3.92 C ATOM 441 O LYS A 29 -1.778 20.305 14.412 1.00 4.24 O ATOM 442 CB LYS A 29 -0.222 19.687 11.675 1.00 4.89 C ATOM 443 CG LYS A 29 -0.638 20.926 10.870 1.00 5.31 C ATOM 444 CD LYS A 29 0.552 21.417 10.042 1.00 6.11 C ATOM 445 CE LYS A 29 0.228 22.786 9.431 1.00 6.67 C ATOM 446 NZ LYS A 29 0.658 22.689 8.007 1.00 7.38 N ATOM 0 H LYS A 29 -2.045 18.865 10.344 1.00 3.87 H new ATOM 0 HA LYS A 29 -1.153 18.250 13.038 1.00 4.17 H new ATOM 0 HB2 LYS A 29 0.533 19.961 12.412 1.00 4.89 H new ATOM 0 HB3 LYS A 29 0.233 18.951 11.012 1.00 4.89 H new ATOM 0 HG2 LYS A 29 -1.475 20.684 10.216 1.00 5.31 H new ATOM 0 HG3 LYS A 29 -0.977 21.714 11.543 1.00 5.31 H new ATOM 0 HD2 LYS A 29 1.439 21.490 10.671 1.00 6.11 H new ATOM 0 HD3 LYS A 29 0.778 20.700 9.253 1.00 6.11 H new ATOM 0 HE2 LYS A 29 -0.836 23.009 9.507 1.00 6.67 H new ATOM 0 HE3 LYS A 29 0.759 23.584 9.949 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 0.871 23.640 7.643 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 1.508 22.094 7.941 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 -0.106 22.266 7.442 1.00 7.38 H new ATOM 460 N THR A 30 -3.154 20.772 12.753 1.00 3.73 N ATOM 461 CA THR A 30 -3.892 21.799 13.558 1.00 3.92 C ATOM 462 C THR A 30 -2.926 22.850 14.118 1.00 4.29 C ATOM 463 O THR A 30 -2.423 22.718 15.218 1.00 4.57 O ATOM 464 CB THR A 30 -4.561 21.024 14.698 1.00 3.99 C ATOM 465 OG1 THR A 30 -5.116 19.820 14.187 1.00 4.20 O ATOM 466 CG2 THR A 30 -5.669 21.873 15.331 1.00 4.44 C ATOM 0 H THR A 30 -3.501 20.644 11.802 1.00 3.73 H new ATOM 0 HA THR A 30 -4.620 22.336 12.950 1.00 3.92 H new ATOM 0 HB THR A 30 -3.816 20.790 15.458 1.00 3.99 H new ATOM 0 HG1 THR A 30 -5.543 19.322 14.915 1.00 4.20 H new ATOM 0 HG21 THR A 30 -6.139 21.314 16.140 1.00 4.44 H new ATOM 0 HG22 THR A 30 -5.241 22.794 15.727 1.00 4.44 H new ATOM 0 HG23 THR A 30 -6.417 22.116 14.576 1.00 4.44 H new ATOM 474 N ARG A 31 -2.668 23.890 13.368 1.00 4.63 N ATOM 475 CA ARG A 31 -1.743 24.958 13.841 1.00 5.24 C ATOM 476 C ARG A 31 -2.074 26.277 13.141 1.00 5.26 C ATOM 477 O ARG A 31 -2.191 27.314 13.766 1.00 5.68 O ATOM 478 CB ARG A 31 -0.335 24.511 13.431 1.00 5.68 C ATOM 479 CG ARG A 31 0.117 23.307 14.259 1.00 6.06 C ATOM 480 CD ARG A 31 1.570 22.979 13.906 1.00 6.74 C ATOM 481 NE ARG A 31 2.361 24.125 14.444 1.00 7.24 N ATOM 482 CZ ARG A 31 2.936 24.042 15.618 1.00 8.20 C ATOM 483 NH1 ARG A 31 2.410 23.308 16.564 1.00 8.74 N ATOM 484 NH2 ARG A 31 4.039 24.701 15.847 1.00 8.82 N ATOM 0 H ARG A 31 -3.063 24.045 12.440 1.00 4.63 H new ATOM 0 HA ARG A 31 -1.827 25.109 14.917 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -0.325 24.254 12.372 1.00 5.68 H new ATOM 0 HB3 ARG A 31 0.366 25.334 13.566 1.00 5.68 H new ATOM 0 HG2 ARG A 31 0.028 23.527 15.323 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -0.523 22.448 14.056 1.00 6.06 H new ATOM 0 HD2 ARG A 31 1.883 22.037 14.355 1.00 6.74 H new ATOM 0 HD3 ARG A 31 1.702 22.878 12.829 1.00 6.74 H new ATOM 0 HE ARG A 31 2.454 24.979 13.894 1.00 7.24 H new ATOM 0 HH11 ARG A 31 1.546 22.795 16.390 1.00 8.74 H new ATOM 0 HH12 ARG A 31 2.864 23.249 17.475 1.00 8.74 H new ATOM 0 HH21 ARG A 31 4.450 25.278 15.113 1.00 8.82 H new ATOM 0 HH22 ARG A 31 4.490 24.639 16.760 1.00 8.82 H new ATOM 498 N ARG A 32 -2.212 26.237 11.842 1.00 5.15 N ATOM 499 CA ARG A 32 -2.522 27.477 11.073 1.00 5.44 C ATOM 500 C ARG A 32 -3.851 28.078 11.546 1.00 5.23 C ATOM 501 O ARG A 32 -3.949 29.263 11.803 1.00 5.46 O ATOM 502 CB ARG A 32 -2.621 27.015 9.615 1.00 5.71 C ATOM 503 CG ARG A 32 -1.243 26.542 9.143 1.00 6.10 C ATOM 504 CD ARG A 32 -1.362 25.868 7.773 1.00 6.55 C ATOM 505 NE ARG A 32 -1.650 26.974 6.819 1.00 6.95 N ATOM 506 CZ ARG A 32 -2.836 27.089 6.285 1.00 7.33 C ATOM 507 NH1 ARG A 32 -3.341 26.106 5.590 1.00 7.82 N ATOM 508 NH2 ARG A 32 -3.513 28.192 6.443 1.00 7.51 N ATOM 0 H ARG A 32 -2.123 25.392 11.277 1.00 5.15 H new ATOM 0 HA ARG A 32 -1.766 28.251 11.206 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -3.347 26.207 9.525 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -2.974 27.832 8.985 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -0.560 27.389 9.083 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -0.822 25.843 9.866 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -0.441 25.349 7.508 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -2.160 25.125 7.767 1.00 6.55 H new ATOM 0 HE ARG A 32 -0.919 27.644 6.582 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -2.809 25.245 5.463 1.00 7.82 H new ATOM 0 HH12 ARG A 32 -4.268 26.199 5.174 1.00 7.82 H new ATOM 0 HH21 ARG A 32 -3.116 28.961 6.982 1.00 7.51 H new ATOM 0 HH22 ARG A 32 -4.440 28.286 6.027 1.00 7.51 H new ATOM 522 N TYR A 33 -4.871 27.265 11.661 1.00 5.08 N ATOM 523 CA TYR A 33 -6.200 27.775 12.117 1.00 5.04 C ATOM 524 C TYR A 33 -7.072 26.603 12.617 1.00 5.16 C ATOM 525 O TYR A 33 -7.057 25.542 12.026 1.00 5.30 O ATOM 526 CB TYR A 33 -6.795 28.421 10.874 1.00 5.17 C ATOM 527 CG TYR A 33 -7.942 29.331 11.250 1.00 5.45 C ATOM 528 CD1 TYR A 33 -9.187 28.788 11.592 1.00 5.78 C ATOM 529 CD2 TYR A 33 -7.763 30.720 11.242 1.00 5.86 C ATOM 530 CE1 TYR A 33 -10.251 29.635 11.929 1.00 6.42 C ATOM 531 CE2 TYR A 33 -8.828 31.566 11.575 1.00 6.49 C ATOM 532 CZ TYR A 33 -10.071 31.023 11.919 1.00 6.74 C ATOM 533 OH TYR A 33 -11.121 31.858 12.246 1.00 7.61 O ATOM 0 H TYR A 33 -4.840 26.266 11.458 1.00 5.08 H new ATOM 0 HA TYR A 33 -6.131 28.478 12.947 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -6.028 28.990 10.350 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -7.144 27.650 10.188 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -9.327 27.717 11.596 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -6.803 31.139 10.979 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -11.210 29.217 12.197 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -8.690 32.637 11.566 1.00 6.49 H new ATOM 0 HH TYR A 33 -10.826 32.791 12.191 1.00 7.61 H new ATOM 592 N LYS A 38 -13.310 25.522 5.881 1.00 2.51 N ATOM 593 CA LYS A 38 -12.841 24.492 4.908 1.00 2.08 C ATOM 594 C LYS A 38 -11.501 23.923 5.378 1.00 1.89 C ATOM 595 O LYS A 38 -10.502 24.617 5.399 1.00 2.21 O ATOM 596 CB LYS A 38 -12.660 25.238 3.584 1.00 2.37 C ATOM 597 CG LYS A 38 -13.911 25.073 2.718 1.00 2.95 C ATOM 598 CD LYS A 38 -14.896 26.210 3.010 1.00 3.66 C ATOM 599 CE LYS A 38 -15.539 26.684 1.704 1.00 4.47 C ATOM 600 NZ LYS A 38 -16.227 27.957 2.055 1.00 5.23 N ATOM 0 HA LYS A 38 -13.541 23.662 4.811 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -12.476 26.295 3.775 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -11.788 24.853 3.056 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -13.638 25.078 1.663 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -14.381 24.111 2.921 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -15.665 25.869 3.702 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -14.377 27.038 3.493 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -14.789 26.841 0.929 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -16.244 25.947 1.321 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -16.693 28.344 1.210 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -16.940 27.775 2.790 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -15.530 28.642 2.411 1.00 5.23 H new ATOM 614 N ARG A 39 -11.471 22.669 5.751 1.00 1.82 N ATOM 615 CA ARG A 39 -10.194 22.062 6.215 1.00 2.18 C ATOM 616 C ARG A 39 -9.235 21.958 5.029 1.00 2.05 C ATOM 617 O ARG A 39 -8.051 22.208 5.152 1.00 2.60 O ATOM 618 CB ARG A 39 -10.567 20.683 6.766 1.00 2.64 C ATOM 619 CG ARG A 39 -9.311 19.994 7.305 1.00 3.18 C ATOM 620 CD ARG A 39 -9.710 18.841 8.234 1.00 3.80 C ATOM 621 NE ARG A 39 -10.534 17.917 7.404 1.00 4.27 N ATOM 622 CZ ARG A 39 -11.104 16.882 7.959 1.00 4.66 C ATOM 623 NH1 ARG A 39 -11.803 17.030 9.051 1.00 5.15 N ATOM 624 NH2 ARG A 39 -10.976 15.698 7.425 1.00 4.95 N ATOM 0 H ARG A 39 -12.276 22.043 5.753 1.00 1.82 H new ATOM 0 HA ARG A 39 -9.694 22.653 6.982 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -11.308 20.784 7.559 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -11.020 20.076 5.982 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -8.709 19.616 6.479 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -8.695 20.712 7.846 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -8.829 18.333 8.627 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -10.276 19.207 9.091 1.00 3.80 H new ATOM 0 HE ARG A 39 -10.652 18.093 6.406 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -11.904 17.954 9.471 1.00 5.15 H new ATOM 0 HH12 ARG A 39 -12.249 16.221 9.485 1.00 5.15 H new ATOM 0 HH21 ARG A 39 -10.430 15.580 6.572 1.00 4.95 H new ATOM 0 HH22 ARG A 39 -11.422 14.891 7.861 1.00 4.95 H new ATOM 638 N GLY A 40 -9.750 21.613 3.876 1.00 1.61 N ATOM 639 CA GLY A 40 -8.887 21.517 2.662 1.00 1.60 C ATOM 640 C GLY A 40 -8.710 20.056 2.250 1.00 1.44 C ATOM 641 O GLY A 40 -8.879 19.707 1.097 1.00 1.40 O ATOM 0 H GLY A 40 -10.734 21.393 3.724 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -9.335 22.081 1.844 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -7.914 21.966 2.863 1.00 1.60 H new ATOM 645 N ILE A 41 -8.364 19.204 3.179 1.00 1.46 N ATOM 646 CA ILE A 41 -8.167 17.763 2.835 1.00 1.41 C ATOM 647 C ILE A 41 -9.507 17.116 2.468 1.00 1.15 C ATOM 648 O ILE A 41 -9.592 16.323 1.548 1.00 1.07 O ATOM 649 CB ILE A 41 -7.550 17.127 4.092 1.00 1.67 C ATOM 650 CG1 ILE A 41 -7.149 15.682 3.792 1.00 2.11 C ATOM 651 CG2 ILE A 41 -8.549 17.144 5.253 1.00 1.90 C ATOM 652 CD1 ILE A 41 -6.284 15.153 4.937 1.00 2.49 C ATOM 0 H ILE A 41 -8.209 19.442 4.159 1.00 1.46 H new ATOM 0 HA ILE A 41 -7.519 17.625 1.969 1.00 1.41 H new ATOM 0 HB ILE A 41 -6.671 17.705 4.376 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -8.038 15.062 3.675 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -6.600 15.632 2.852 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -8.093 16.690 6.132 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -8.826 18.174 5.479 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -9.440 16.581 4.975 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -5.995 14.123 4.729 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -5.390 15.769 5.032 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -6.850 15.190 5.868 1.00 2.49 H new ATOM 664 N VAL A 42 -10.548 17.454 3.180 1.00 1.09 N ATOM 665 CA VAL A 42 -11.889 16.869 2.880 1.00 0.95 C ATOM 666 C VAL A 42 -12.372 17.306 1.492 1.00 0.76 C ATOM 667 O VAL A 42 -12.944 16.529 0.755 1.00 0.70 O ATOM 668 CB VAL A 42 -12.820 17.394 3.986 1.00 1.06 C ATOM 669 CG1 VAL A 42 -12.948 18.920 3.900 1.00 1.33 C ATOM 670 CG2 VAL A 42 -14.206 16.764 3.821 1.00 1.72 C ATOM 0 H VAL A 42 -10.529 18.112 3.959 1.00 1.09 H new ATOM 0 HA VAL A 42 -11.865 15.779 2.864 1.00 0.95 H new ATOM 0 HB VAL A 42 -12.399 17.128 4.956 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -13.610 19.275 4.690 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -11.965 19.375 4.019 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -13.360 19.196 2.930 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -14.869 17.134 4.603 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -14.613 17.030 2.845 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -14.124 15.680 3.897 1.00 1.72 H new ATOM 680 N GLU A 43 -12.156 18.547 1.139 1.00 0.80 N ATOM 681 CA GLU A 43 -12.619 19.038 -0.194 1.00 0.81 C ATOM 682 C GLU A 43 -11.848 18.353 -1.327 1.00 0.77 C ATOM 683 O GLU A 43 -12.408 18.015 -2.353 1.00 0.77 O ATOM 684 CB GLU A 43 -12.326 20.541 -0.199 1.00 1.09 C ATOM 685 CG GLU A 43 -13.270 21.260 0.772 1.00 1.81 C ATOM 686 CD GLU A 43 -14.705 21.248 0.227 1.00 2.31 C ATOM 687 OE1 GLU A 43 -14.877 20.998 -0.957 1.00 2.92 O ATOM 688 OE2 GLU A 43 -15.610 21.491 1.008 1.00 2.70 O ATOM 0 H GLU A 43 -11.680 19.241 1.715 1.00 0.80 H new ATOM 0 HA GLU A 43 -13.676 18.822 -0.351 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -11.290 20.719 0.088 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -12.451 20.941 -1.205 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -13.240 20.773 1.747 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -12.938 22.288 0.919 1.00 1.81 H new ATOM 695 N GLN A 44 -10.565 18.161 -1.152 1.00 0.82 N ATOM 696 CA GLN A 44 -9.745 17.513 -2.225 1.00 0.88 C ATOM 697 C GLN A 44 -10.250 16.094 -2.530 1.00 0.72 C ATOM 698 O GLN A 44 -10.378 15.713 -3.678 1.00 0.77 O ATOM 699 CB GLN A 44 -8.315 17.475 -1.670 1.00 1.02 C ATOM 700 CG GLN A 44 -7.376 16.835 -2.698 1.00 1.35 C ATOM 701 CD GLN A 44 -5.950 16.812 -2.145 1.00 1.58 C ATOM 702 OE1 GLN A 44 -5.600 17.613 -1.301 1.00 1.78 O ATOM 703 NE2 GLN A 44 -5.107 15.919 -2.586 1.00 2.25 N ATOM 0 H GLN A 44 -10.048 18.424 -0.313 1.00 0.82 H new ATOM 0 HA GLN A 44 -9.805 18.063 -3.164 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -7.979 18.485 -1.436 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -8.291 16.908 -0.739 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -7.705 15.821 -2.925 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -7.406 17.396 -3.632 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -5.401 15.247 -3.294 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -4.154 15.893 -2.222 1.00 2.25 H new ATOM 712 N CYS A 45 -10.515 15.306 -1.516 1.00 0.61 N ATOM 713 CA CYS A 45 -10.985 13.903 -1.758 1.00 0.57 C ATOM 714 C CYS A 45 -12.490 13.859 -2.045 1.00 0.57 C ATOM 715 O CYS A 45 -12.967 12.963 -2.717 1.00 0.88 O ATOM 716 CB CYS A 45 -10.651 13.135 -0.476 1.00 0.65 C ATOM 717 SG CYS A 45 -8.858 13.156 -0.195 1.00 0.80 S ATOM 0 H CYS A 45 -10.427 15.571 -0.535 1.00 0.61 H new ATOM 0 HA CYS A 45 -10.500 13.467 -2.631 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -11.166 13.585 0.373 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -11.004 12.107 -0.555 1.00 0.65 H new ATOM 722 N CYS A 46 -13.242 14.809 -1.554 1.00 0.61 N ATOM 723 CA CYS A 46 -14.714 14.803 -1.824 1.00 0.71 C ATOM 724 C CYS A 46 -14.963 14.988 -3.324 1.00 0.74 C ATOM 725 O CYS A 46 -15.833 14.364 -3.902 1.00 0.85 O ATOM 726 CB CYS A 46 -15.280 15.989 -1.040 1.00 0.81 C ATOM 727 SG CYS A 46 -15.972 15.420 0.536 1.00 1.17 S ATOM 0 H CYS A 46 -12.906 15.584 -0.982 1.00 0.61 H new ATOM 0 HA CYS A 46 -15.184 13.866 -1.526 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -14.495 16.723 -0.858 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -16.052 16.488 -1.626 1.00 0.81 H new ATOM 732 N THR A 47 -14.200 15.845 -3.952 1.00 0.72 N ATOM 733 CA THR A 47 -14.374 16.089 -5.418 1.00 0.83 C ATOM 734 C THR A 47 -13.672 15.005 -6.240 1.00 0.77 C ATOM 735 O THR A 47 -14.209 14.511 -7.214 1.00 0.89 O ATOM 736 CB THR A 47 -13.731 17.453 -5.673 1.00 0.92 C ATOM 737 OG1 THR A 47 -12.512 17.545 -4.950 1.00 1.23 O ATOM 738 CG2 THR A 47 -14.685 18.559 -5.222 1.00 1.59 C ATOM 0 H THR A 47 -13.459 16.390 -3.511 1.00 0.72 H new ATOM 0 HA THR A 47 -15.424 16.067 -5.709 1.00 0.83 H new ATOM 0 HB THR A 47 -13.527 17.567 -6.738 1.00 0.92 H new ATOM 0 HG1 THR A 47 -12.659 18.053 -4.125 1.00 1.23 H new ATOM 0 HG21 THR A 47 -14.227 19.531 -5.404 1.00 1.59 H new ATOM 0 HG22 THR A 47 -15.617 18.487 -5.783 1.00 1.59 H new ATOM 0 HG23 THR A 47 -14.892 18.449 -4.158 1.00 1.59 H new ATOM 746 N SER A 48 -12.475 14.641 -5.858 1.00 0.65 N ATOM 747 CA SER A 48 -11.728 13.596 -6.619 1.00 0.67 C ATOM 748 C SER A 48 -11.287 12.473 -5.682 1.00 0.57 C ATOM 749 O SER A 48 -11.284 12.623 -4.477 1.00 0.52 O ATOM 750 CB SER A 48 -10.520 14.316 -7.214 1.00 0.77 C ATOM 751 OG SER A 48 -10.941 15.103 -8.321 1.00 1.19 O ATOM 0 H SER A 48 -11.982 15.023 -5.051 1.00 0.65 H new ATOM 0 HA SER A 48 -12.340 13.135 -7.394 1.00 0.67 H new ATOM 0 HB2 SER A 48 -10.052 14.949 -6.460 1.00 0.77 H new ATOM 0 HB3 SER A 48 -9.771 13.591 -7.532 1.00 0.77 H new ATOM 0 HG SER A 48 -10.168 15.568 -8.704 1.00 1.19 H new ATOM 757 N ILE A 49 -10.932 11.344 -6.231 1.00 0.67 N ATOM 758 CA ILE A 49 -10.514 10.188 -5.381 1.00 0.66 C ATOM 759 C ILE A 49 -9.069 10.344 -4.896 1.00 0.64 C ATOM 760 O ILE A 49 -8.182 10.711 -5.642 1.00 0.74 O ATOM 761 CB ILE A 49 -10.665 8.958 -6.287 1.00 0.80 C ATOM 762 CG1 ILE A 49 -12.126 8.838 -6.733 1.00 0.94 C ATOM 763 CG2 ILE A 49 -10.265 7.689 -5.525 1.00 1.19 C ATOM 764 CD1 ILE A 49 -12.245 7.775 -7.825 1.00 0.99 C ATOM 0 H ILE A 49 -10.913 11.170 -7.236 1.00 0.67 H new ATOM 0 HA ILE A 49 -11.120 10.109 -4.478 1.00 0.66 H new ATOM 0 HB ILE A 49 -10.017 9.072 -7.156 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -12.755 8.573 -5.883 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -12.483 9.798 -7.106 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -10.376 6.823 -6.177 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -9.227 7.770 -5.203 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -10.907 7.571 -4.652 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -13.285 7.692 -8.140 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -11.629 8.059 -8.678 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -11.906 6.815 -7.436 1.00 0.99 H new ATOM 776 N CYS A 50 -8.839 10.048 -3.641 1.00 0.63 N ATOM 777 CA CYS A 50 -7.464 10.151 -3.070 1.00 0.71 C ATOM 778 C CYS A 50 -6.887 8.749 -2.877 1.00 0.76 C ATOM 779 O CYS A 50 -7.609 7.768 -2.891 1.00 0.85 O ATOM 780 CB CYS A 50 -7.639 10.838 -1.713 1.00 0.74 C ATOM 781 SG CYS A 50 -8.048 12.582 -1.958 1.00 0.90 S ATOM 0 H CYS A 50 -9.553 9.737 -2.983 1.00 0.63 H new ATOM 0 HA CYS A 50 -6.786 10.705 -3.719 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -8.429 10.346 -1.145 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -6.723 10.748 -1.129 1.00 0.74 H new ATOM 786 N SER A 51 -5.596 8.644 -2.691 1.00 0.79 N ATOM 787 CA SER A 51 -4.977 7.301 -2.493 1.00 0.89 C ATOM 788 C SER A 51 -5.212 6.832 -1.055 1.00 0.76 C ATOM 789 O SER A 51 -5.060 7.587 -0.114 1.00 0.66 O ATOM 790 CB SER A 51 -3.488 7.505 -2.761 1.00 1.04 C ATOM 791 OG SER A 51 -2.899 8.180 -1.658 1.00 1.01 O ATOM 0 H SER A 51 -4.946 9.429 -2.668 1.00 0.79 H new ATOM 0 HA SER A 51 -5.401 6.543 -3.151 1.00 0.89 H new ATOM 0 HB2 SER A 51 -3.000 6.543 -2.916 1.00 1.04 H new ATOM 0 HB3 SER A 51 -3.347 8.084 -3.674 1.00 1.04 H new ATOM 0 HG SER A 51 -2.054 8.590 -1.939 1.00 1.01 H new ATOM 797 N LEU A 52 -5.597 5.594 -0.886 1.00 0.80 N ATOM 798 CA LEU A 52 -5.862 5.063 0.483 1.00 0.76 C ATOM 799 C LEU A 52 -4.610 5.167 1.362 1.00 0.65 C ATOM 800 O LEU A 52 -4.704 5.257 2.570 1.00 0.59 O ATOM 801 CB LEU A 52 -6.273 3.597 0.287 1.00 0.92 C ATOM 802 CG LEU A 52 -6.585 2.955 1.647 1.00 0.97 C ATOM 803 CD1 LEU A 52 -7.752 3.690 2.315 1.00 1.16 C ATOM 804 CD2 LEU A 52 -6.966 1.487 1.441 1.00 1.25 C ATOM 0 H LEU A 52 -5.740 4.925 -1.642 1.00 0.80 H new ATOM 0 HA LEU A 52 -6.641 5.633 0.989 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -7.147 3.539 -0.361 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -5.472 3.049 -0.208 1.00 0.92 H new ATOM 0 HG LEU A 52 -5.704 3.022 2.285 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -7.968 3.229 3.279 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -7.485 4.736 2.464 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -8.634 3.628 1.677 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.188 1.030 2.405 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -7.845 1.426 0.800 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.137 0.958 0.971 1.00 1.25 H new ATOM 816 N TYR A 53 -3.440 5.141 0.770 1.00 0.69 N ATOM 817 CA TYR A 53 -2.186 5.220 1.587 1.00 0.69 C ATOM 818 C TYR A 53 -2.156 6.527 2.385 1.00 0.61 C ATOM 819 O TYR A 53 -1.804 6.541 3.552 1.00 0.60 O ATOM 820 CB TYR A 53 -1.041 5.184 0.581 1.00 0.85 C ATOM 821 CG TYR A 53 0.283 5.172 1.313 1.00 0.95 C ATOM 822 CD1 TYR A 53 0.881 6.376 1.705 1.00 1.02 C ATOM 823 CD2 TYR A 53 0.914 3.954 1.595 1.00 1.06 C ATOM 824 CE1 TYR A 53 2.109 6.362 2.380 1.00 1.19 C ATOM 825 CE2 TYR A 53 2.141 3.940 2.270 1.00 1.19 C ATOM 826 CZ TYR A 53 2.738 5.143 2.662 1.00 1.25 C ATOM 827 OH TYR A 53 3.948 5.129 3.328 1.00 1.43 O ATOM 0 H TYR A 53 -3.298 5.069 -0.238 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.117 4.403 2.306 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -1.126 4.299 -0.050 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -1.095 6.051 -0.077 1.00 0.85 H new ATOM 0 HD1 TYR A 53 0.396 7.316 1.487 1.00 1.02 H new ATOM 0 HD2 TYR A 53 0.454 3.025 1.292 1.00 1.06 H new ATOM 0 HE1 TYR A 53 2.570 7.291 2.683 1.00 1.19 H new ATOM 0 HE2 TYR A 53 2.627 3.000 2.488 1.00 1.19 H new ATOM 0 HH TYR A 53 4.246 4.203 3.445 1.00 1.43 H new ATOM 837 N GLN A 54 -2.537 7.621 1.773 1.00 0.62 N ATOM 838 CA GLN A 54 -2.543 8.921 2.507 1.00 0.64 C ATOM 839 C GLN A 54 -3.646 8.900 3.568 1.00 0.52 C ATOM 840 O GLN A 54 -3.462 9.366 4.678 1.00 0.57 O ATOM 841 CB GLN A 54 -2.831 9.988 1.447 1.00 0.77 C ATOM 842 CG GLN A 54 -1.621 10.130 0.519 1.00 0.95 C ATOM 843 CD GLN A 54 -1.910 11.192 -0.546 1.00 1.21 C ATOM 844 OE1 GLN A 54 -3.053 11.492 -0.829 1.00 1.48 O ATOM 845 NE2 GLN A 54 -0.914 11.778 -1.152 1.00 1.58 N ATOM 0 H GLN A 54 -2.843 7.669 0.801 1.00 0.62 H new ATOM 0 HA GLN A 54 -1.600 9.117 3.018 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -3.714 9.713 0.870 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -3.048 10.942 1.927 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -0.739 10.410 1.095 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -1.401 9.174 0.043 1.00 0.95 H new ATOM 0 HE21 GLN A 54 0.046 11.527 -0.915 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -1.095 12.487 -1.862 1.00 1.58 H new ATOM 854 N LEU A 55 -4.787 8.342 3.238 1.00 0.47 N ATOM 855 CA LEU A 55 -5.905 8.269 4.229 1.00 0.50 C ATOM 856 C LEU A 55 -5.459 7.462 5.452 1.00 0.49 C ATOM 857 O LEU A 55 -5.720 7.825 6.583 1.00 0.58 O ATOM 858 CB LEU A 55 -7.043 7.539 3.505 1.00 0.60 C ATOM 859 CG LEU A 55 -7.509 8.351 2.293 1.00 0.68 C ATOM 860 CD1 LEU A 55 -8.583 7.564 1.537 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.096 9.686 2.761 1.00 0.80 C ATOM 0 H LEU A 55 -4.991 7.935 2.325 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.212 9.256 4.577 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -6.706 6.554 3.183 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -7.877 7.383 4.189 1.00 0.60 H new ATOM 0 HG LEU A 55 -6.659 8.539 1.636 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -8.916 8.140 0.674 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -8.169 6.614 1.201 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -9.430 7.377 2.197 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -8.427 10.261 1.896 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -8.945 9.500 3.419 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -7.335 10.249 3.302 1.00 0.80 H new ATOM 873 N GLU A 56 -4.786 6.366 5.219 1.00 0.47 N ATOM 874 CA GLU A 56 -4.306 5.508 6.346 1.00 0.57 C ATOM 875 C GLU A 56 -3.354 6.281 7.261 1.00 0.60 C ATOM 876 O GLU A 56 -3.394 6.136 8.468 1.00 0.71 O ATOM 877 CB GLU A 56 -3.572 4.343 5.677 1.00 0.64 C ATOM 878 CG GLU A 56 -4.584 3.441 4.967 1.00 1.05 C ATOM 879 CD GLU A 56 -3.843 2.425 4.095 1.00 1.42 C ATOM 880 OE1 GLU A 56 -3.581 2.740 2.946 1.00 1.92 O ATOM 881 OE2 GLU A 56 -3.552 1.349 4.590 1.00 2.07 O ATOM 0 H GLU A 56 -4.546 6.024 4.288 1.00 0.47 H new ATOM 0 HA GLU A 56 -5.132 5.172 6.973 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -2.842 4.722 4.962 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -3.020 3.771 6.423 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.202 2.923 5.700 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.254 4.042 4.353 1.00 1.05 H new ATOM 888 N ASN A 57 -2.489 7.087 6.697 1.00 0.60 N ATOM 889 CA ASN A 57 -1.516 7.851 7.542 1.00 0.75 C ATOM 890 C ASN A 57 -2.253 8.817 8.472 1.00 0.82 C ATOM 891 O ASN A 57 -1.903 8.959 9.629 1.00 0.93 O ATOM 892 CB ASN A 57 -0.639 8.625 6.555 1.00 0.83 C ATOM 893 CG ASN A 57 0.664 9.035 7.246 1.00 1.27 C ATOM 894 OD1 ASN A 57 1.409 8.194 7.710 1.00 1.69 O ATOM 895 ND2 ASN A 57 0.972 10.300 7.336 1.00 1.93 N ATOM 0 H ASN A 57 -2.413 7.250 5.693 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.927 7.189 8.177 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.423 8.008 5.683 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.168 9.509 6.197 1.00 0.83 H new ATOM 0 HD21 ASN A 57 1.838 10.583 7.796 1.00 1.93 H new ATOM 0 HD22 ASN A 57 0.347 11.006 6.947 1.00 1.93 H new ATOM 902 N TYR A 58 -3.267 9.483 7.980 1.00 0.81 N ATOM 903 CA TYR A 58 -4.025 10.440 8.846 1.00 0.94 C ATOM 904 C TYR A 58 -4.633 9.715 10.051 1.00 0.94 C ATOM 905 O TYR A 58 -4.641 10.225 11.155 1.00 1.06 O ATOM 906 CB TYR A 58 -5.136 10.996 7.963 1.00 0.98 C ATOM 907 CG TYR A 58 -4.552 11.948 6.946 1.00 1.09 C ATOM 908 CD1 TYR A 58 -3.915 13.122 7.365 1.00 1.72 C ATOM 909 CD2 TYR A 58 -4.651 11.656 5.581 1.00 1.52 C ATOM 910 CE1 TYR A 58 -3.377 14.003 6.419 1.00 1.87 C ATOM 911 CE2 TYR A 58 -4.113 12.535 4.635 1.00 1.65 C ATOM 912 CZ TYR A 58 -3.475 13.709 5.053 1.00 1.46 C ATOM 913 OH TYR A 58 -2.946 14.579 4.120 1.00 1.68 O ATOM 0 H TYR A 58 -3.603 9.407 7.020 1.00 0.81 H new ATOM 0 HA TYR A 58 -3.376 11.224 9.235 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.653 10.181 7.457 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -5.876 11.512 8.575 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -3.839 13.348 8.418 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -5.143 10.751 5.257 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -2.886 14.909 6.743 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -4.190 12.308 3.582 1.00 1.65 H new ATOM 0 HH TYR A 58 -3.099 14.225 3.219 1.00 1.68 H new ATOM 923 N CYS A 59 -5.143 8.529 9.840 1.00 0.86 N ATOM 924 CA CYS A 59 -5.758 7.758 10.962 1.00 0.93 C ATOM 925 C CYS A 59 -4.711 6.882 11.662 1.00 0.96 C ATOM 926 O CYS A 59 -4.994 6.263 12.670 1.00 1.24 O ATOM 927 CB CYS A 59 -6.829 6.885 10.304 1.00 0.92 C ATOM 928 SG CYS A 59 -8.037 6.366 11.551 1.00 1.04 S ATOM 0 H CYS A 59 -5.160 8.059 8.935 1.00 0.86 H new ATOM 0 HA CYS A 59 -6.173 8.416 11.725 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -7.327 7.440 9.509 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -6.368 6.011 9.843 1.00 0.92 H new ATOM 933 N ASN A 60 -3.507 6.821 11.140 1.00 1.04 N ATOM 934 CA ASN A 60 -2.454 5.977 11.788 1.00 1.11 C ATOM 935 C ASN A 60 -2.053 6.576 13.139 1.00 1.36 C ATOM 936 O ASN A 60 -0.946 6.309 13.577 1.00 1.95 O ATOM 937 CB ASN A 60 -1.264 5.988 10.824 1.00 1.58 C ATOM 938 CG ASN A 60 -1.400 4.847 9.809 1.00 1.94 C ATOM 939 OD1 ASN A 60 -2.256 3.993 9.940 1.00 2.08 O ATOM 940 ND2 ASN A 60 -0.581 4.796 8.794 1.00 2.56 N ATOM 941 OXT ASN A 60 -2.860 7.289 13.712 1.00 1.82 O ATOM 0 H ASN A 60 -3.211 7.316 10.299 1.00 1.04 H new ATOM 0 HA ASN A 60 -2.807 4.963 11.978 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -1.216 6.945 10.304 1.00 1.58 H new ATOM 0 HB3 ASN A 60 -0.333 5.881 11.381 1.00 1.58 H new ATOM 0 HD21 ASN A 60 -0.660 4.041 8.113 1.00 2.56 H new ATOM 0 HD22 ASN A 60 0.138 5.511 8.682 1.00 2.56 H new