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=-0.00289 K(o=-0.0029,f=-1.2!) USER MOD Single : A 4 GLN : amide:sc= -0.0177 K(o=-0.018,f=-1.3!) USER MOD Single : A 5 HIS : no HD1:sc= -0.994 K(o=-0.99,f=-2.2!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 165:sc= -0.0418 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 129:sc= -0.0293 (180deg=-0.856) USER MOD Single : A 30 THR OG1 : rot 80:sc= 0.0714 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= -1.88! C(o=-1.9!,f=-4.9!) USER MOD Single : A 47 THR OG1 : rot 89:sc= 0.00934 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= -0.947 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.095) USER MOD Single : A 57 ASN : amide:sc= -1.14 K(o=-1.1,f=-2.5!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -1.97 K(o=-2,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -19.902 -3.637 -3.353 1.00 4.65 N ATOM 2 CA PHE A 1 -18.957 -2.807 -4.155 1.00 4.11 C ATOM 3 C PHE A 1 -19.515 -1.393 -4.325 1.00 3.83 C ATOM 4 O PHE A 1 -20.657 -1.209 -4.703 1.00 3.99 O ATOM 5 CB PHE A 1 -18.858 -3.519 -5.505 1.00 4.01 C ATOM 6 CG PHE A 1 -17.851 -2.813 -6.381 1.00 3.74 C ATOM 7 CD1 PHE A 1 -16.497 -3.160 -6.305 1.00 4.02 C ATOM 8 CD2 PHE A 1 -18.269 -1.820 -7.276 1.00 3.61 C ATOM 9 CE1 PHE A 1 -15.561 -2.514 -7.121 1.00 4.07 C ATOM 10 CE2 PHE A 1 -17.332 -1.173 -8.092 1.00 3.71 C ATOM 11 CZ PHE A 1 -15.978 -1.520 -8.014 1.00 3.89 C ATOM 0 H1 PHE A 1 -19.514 -4.596 -3.243 1.00 4.65 H new ATOM 0 H2 PHE A 1 -20.032 -3.206 -2.415 1.00 4.65 H new ATOM 0 H3 PHE A 1 -20.819 -3.688 -3.841 1.00 4.65 H new ATOM 0 HA PHE A 1 -17.982 -2.705 -3.679 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -18.562 -4.558 -5.358 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -19.833 -3.532 -5.993 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -16.174 -3.927 -5.616 1.00 4.02 H new ATOM 0 HD2 PHE A 1 -19.314 -1.553 -7.337 1.00 3.61 H new ATOM 0 HE1 PHE A 1 -14.517 -2.783 -7.062 1.00 4.07 H new ATOM 0 HE2 PHE A 1 -17.654 -0.407 -8.781 1.00 3.71 H new ATOM 0 HZ PHE A 1 -15.255 -1.021 -8.643 1.00 3.89 H new ATOM 23 N VAL A 2 -18.717 -0.396 -4.043 1.00 3.54 N ATOM 24 CA VAL A 2 -19.178 1.002 -4.173 1.00 3.29 C ATOM 25 C VAL A 2 -18.169 1.819 -4.982 1.00 2.82 C ATOM 26 O VAL A 2 -17.017 1.453 -5.114 1.00 2.82 O ATOM 27 CB VAL A 2 -19.274 1.528 -2.736 1.00 3.58 C ATOM 28 CG1 VAL A 2 -20.295 0.701 -1.952 1.00 4.16 C ATOM 29 CG2 VAL A 2 -17.907 1.423 -2.046 1.00 3.64 C ATOM 0 H VAL A 2 -17.754 -0.501 -3.724 1.00 3.54 H new ATOM 0 HA VAL A 2 -20.133 1.074 -4.694 1.00 3.29 H new ATOM 0 HB VAL A 2 -19.587 2.572 -2.763 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -20.361 1.077 -0.931 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -21.271 0.779 -2.431 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -19.981 -0.343 -1.934 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -17.985 1.799 -1.026 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -17.589 0.381 -2.026 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -17.175 2.015 -2.596 1.00 3.64 H new ATOM 39 N ASN A 3 -18.605 2.923 -5.515 1.00 2.55 N ATOM 40 CA ASN A 3 -17.701 3.792 -6.317 1.00 2.20 C ATOM 41 C ASN A 3 -18.234 5.219 -6.268 1.00 1.96 C ATOM 42 O ASN A 3 -18.914 5.673 -7.168 1.00 2.06 O ATOM 43 CB ASN A 3 -17.767 3.232 -7.739 1.00 2.31 C ATOM 44 CG ASN A 3 -16.767 3.971 -8.630 1.00 2.76 C ATOM 45 OD1 ASN A 3 -15.746 4.436 -8.163 1.00 3.19 O ATOM 46 ND2 ASN A 3 -17.021 4.100 -9.904 1.00 3.31 N ATOM 0 H ASN A 3 -19.562 3.266 -5.428 1.00 2.55 H new ATOM 0 HA ASN A 3 -16.675 3.806 -5.949 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -17.543 2.165 -7.731 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -18.775 3.343 -8.138 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -16.362 4.591 -10.508 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -17.878 3.709 -10.295 1.00 3.31 H new ATOM 53 N GLN A 4 -17.946 5.917 -5.201 1.00 1.80 N ATOM 54 CA GLN A 4 -18.450 7.312 -5.052 1.00 1.63 C ATOM 55 C GLN A 4 -17.453 8.131 -4.232 1.00 1.33 C ATOM 56 O GLN A 4 -16.550 7.591 -3.621 1.00 1.28 O ATOM 57 CB GLN A 4 -19.770 7.193 -4.275 1.00 1.77 C ATOM 58 CG GLN A 4 -20.737 6.231 -4.980 1.00 2.12 C ATOM 59 CD GLN A 4 -22.075 6.229 -4.238 1.00 2.39 C ATOM 60 OE1 GLN A 4 -22.463 7.225 -3.659 1.00 2.69 O ATOM 61 NE2 GLN A 4 -22.803 5.146 -4.229 1.00 2.99 N ATOM 0 H GLN A 4 -17.380 5.578 -4.423 1.00 1.80 H new ATOM 0 HA GLN A 4 -18.584 7.801 -6.017 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -19.571 6.838 -3.264 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -20.232 8.176 -4.182 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -20.883 6.537 -6.016 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -20.318 5.225 -5.001 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.479 4.310 -4.714 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -23.696 5.136 -3.737 1.00 2.99 H new ATOM 70 N HIS A 5 -17.616 9.427 -4.208 1.00 1.23 N ATOM 71 CA HIS A 5 -16.684 10.287 -3.420 1.00 1.02 C ATOM 72 C HIS A 5 -17.015 10.177 -1.930 1.00 0.99 C ATOM 73 O HIS A 5 -18.170 10.113 -1.549 1.00 1.10 O ATOM 74 CB HIS A 5 -16.931 11.709 -3.924 1.00 1.09 C ATOM 75 CG HIS A 5 -16.515 11.804 -5.365 1.00 1.18 C ATOM 76 ND1 HIS A 5 -15.191 11.700 -5.759 1.00 1.08 N ATOM 77 CD2 HIS A 5 -17.236 11.995 -6.518 1.00 1.56 C ATOM 78 CE1 HIS A 5 -15.155 11.829 -7.098 1.00 1.19 C ATOM 79 NE2 HIS A 5 -16.375 12.011 -7.611 1.00 1.50 N ATOM 0 H HIS A 5 -18.355 9.928 -4.701 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.641 9.993 -3.541 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -17.985 11.966 -3.820 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.368 12.423 -3.323 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -18.308 12.115 -6.569 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -14.250 11.790 -7.686 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -16.622 12.135 -8.593 1.00 1.50 H new ATOM 87 N LEU A 6 -16.014 10.147 -1.085 1.00 0.97 N ATOM 88 CA LEU A 6 -16.271 10.033 0.376 1.00 1.05 C ATOM 89 C LEU A 6 -16.502 11.418 0.982 1.00 1.12 C ATOM 90 O LEU A 6 -15.591 12.215 1.106 1.00 1.57 O ATOM 91 CB LEU A 6 -15.011 9.395 0.958 1.00 1.22 C ATOM 92 CG LEU A 6 -14.909 7.944 0.485 1.00 1.33 C ATOM 93 CD1 LEU A 6 -13.549 7.369 0.888 1.00 1.83 C ATOM 94 CD2 LEU A 6 -16.028 7.116 1.125 1.00 1.84 C ATOM 0 H LEU A 6 -15.030 10.197 -1.349 1.00 0.97 H new ATOM 0 HA LEU A 6 -17.160 9.440 0.591 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -14.129 9.954 0.644 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -15.041 9.432 2.047 1.00 1.22 H new ATOM 0 HG LEU A 6 -15.009 7.908 -0.600 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -13.477 6.335 0.551 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -12.755 7.957 0.428 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -13.446 7.405 1.972 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -15.954 6.082 0.787 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -15.931 7.151 2.210 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -16.995 7.525 0.834 1.00 1.84 H new ATOM 106 N CYS A 7 -17.720 11.702 1.355 1.00 1.04 N ATOM 107 CA CYS A 7 -18.042 13.029 1.954 1.00 1.19 C ATOM 108 C CYS A 7 -19.220 12.886 2.922 1.00 1.16 C ATOM 109 O CYS A 7 -19.860 11.853 2.985 1.00 1.02 O ATOM 110 CB CYS A 7 -18.424 13.911 0.761 1.00 1.38 C ATOM 111 SG CYS A 7 -18.092 15.652 1.143 1.00 1.25 S ATOM 0 H CYS A 7 -18.513 11.066 1.270 1.00 1.04 H new ATOM 0 HA CYS A 7 -17.212 13.451 2.521 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -17.858 13.609 -0.120 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -19.479 13.777 0.523 1.00 1.38 H new ATOM 116 N GLY A 8 -19.543 13.933 3.637 1.00 1.38 N ATOM 117 CA GLY A 8 -20.719 13.892 4.563 1.00 1.50 C ATOM 118 C GLY A 8 -20.568 12.727 5.555 1.00 1.35 C ATOM 119 O GLY A 8 -19.523 12.547 6.152 1.00 1.29 O ATOM 0 H GLY A 8 -19.041 14.821 3.620 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.798 14.834 5.105 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.639 13.776 3.990 1.00 1.50 H new ATOM 123 N SER A 9 -21.603 11.948 5.744 1.00 1.36 N ATOM 124 CA SER A 9 -21.529 10.802 6.711 1.00 1.26 C ATOM 125 C SER A 9 -20.646 9.669 6.167 1.00 1.03 C ATOM 126 O SER A 9 -19.973 8.980 6.916 1.00 0.94 O ATOM 127 CB SER A 9 -22.972 10.322 6.871 1.00 1.43 C ATOM 128 OG SER A 9 -23.039 9.376 7.930 1.00 2.26 O ATOM 0 H SER A 9 -22.500 12.054 5.270 1.00 1.36 H new ATOM 0 HA SER A 9 -21.086 11.108 7.659 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.627 11.167 7.082 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.322 9.871 5.943 1.00 1.43 H new ATOM 0 HG SER A 9 -23.963 9.068 8.036 1.00 2.26 H new ATOM 134 N HIS A 10 -20.656 9.463 4.877 1.00 0.97 N ATOM 135 CA HIS A 10 -19.835 8.365 4.277 1.00 0.82 C ATOM 136 C HIS A 10 -18.348 8.571 4.577 1.00 0.71 C ATOM 137 O HIS A 10 -17.625 7.626 4.829 1.00 0.62 O ATOM 138 CB HIS A 10 -20.095 8.429 2.770 1.00 0.92 C ATOM 139 CG HIS A 10 -21.500 7.970 2.481 1.00 1.35 C ATOM 140 ND1 HIS A 10 -22.130 8.232 1.274 1.00 2.09 N ATOM 141 CD2 HIS A 10 -22.410 7.266 3.232 1.00 2.08 C ATOM 142 CE1 HIS A 10 -23.362 7.693 1.334 1.00 2.63 C ATOM 143 NE2 HIS A 10 -23.584 7.092 2.506 1.00 2.61 N ATOM 0 H HIS A 10 -21.199 10.009 4.208 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.105 7.393 4.691 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -19.953 9.448 2.409 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.380 7.800 2.240 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -22.240 6.903 4.235 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -24.083 7.741 0.532 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -24.432 6.609 2.804 1.00 2.61 H new ATOM 151 N LEU A 11 -17.886 9.793 4.538 1.00 0.85 N ATOM 152 CA LEU A 11 -16.436 10.056 4.808 1.00 0.96 C ATOM 153 C LEU A 11 -16.055 9.580 6.217 1.00 0.88 C ATOM 154 O LEU A 11 -15.028 8.957 6.410 1.00 0.84 O ATOM 155 CB LEU A 11 -16.276 11.576 4.698 1.00 1.26 C ATOM 156 CG LEU A 11 -14.816 11.963 4.958 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.933 11.404 3.841 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.690 13.487 4.992 1.00 2.00 C ATOM 0 H LEU A 11 -18.446 10.620 4.332 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.790 9.524 4.109 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.580 11.912 3.707 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.927 12.073 5.417 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.497 11.550 5.915 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.895 11.679 4.026 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -14.022 10.318 3.816 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -14.253 11.816 2.884 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.652 13.762 5.177 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -15.010 13.900 4.035 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -15.318 13.886 5.788 1.00 2.00 H new ATOM 170 N VAL A 12 -16.870 9.872 7.199 1.00 0.95 N ATOM 171 CA VAL A 12 -16.553 9.442 8.599 1.00 0.99 C ATOM 172 C VAL A 12 -16.450 7.914 8.669 1.00 0.79 C ATOM 173 O VAL A 12 -15.567 7.370 9.305 1.00 0.75 O ATOM 174 CB VAL A 12 -17.729 9.958 9.449 1.00 1.19 C ATOM 175 CG1 VAL A 12 -17.652 9.400 10.877 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.681 11.485 9.504 1.00 1.43 C ATOM 0 H VAL A 12 -17.742 10.390 7.094 1.00 0.95 H new ATOM 0 HA VAL A 12 -15.600 9.835 8.952 1.00 0.99 H new ATOM 0 HB VAL A 12 -18.661 9.627 8.992 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -18.492 9.777 11.461 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -17.692 8.311 10.845 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -16.717 9.715 11.341 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.512 11.854 10.105 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -16.740 11.804 9.952 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.757 11.888 8.494 1.00 1.43 H new ATOM 186 N GLU A 13 -17.362 7.228 8.037 1.00 0.74 N ATOM 187 CA GLU A 13 -17.342 5.734 8.078 1.00 0.69 C ATOM 188 C GLU A 13 -16.036 5.180 7.495 1.00 0.52 C ATOM 189 O GLU A 13 -15.421 4.295 8.064 1.00 0.55 O ATOM 190 CB GLU A 13 -18.539 5.299 7.230 1.00 0.81 C ATOM 191 CG GLU A 13 -19.834 5.650 7.971 1.00 1.18 C ATOM 192 CD GLU A 13 -21.058 5.226 7.145 1.00 1.56 C ATOM 193 OE1 GLU A 13 -20.887 4.863 5.991 1.00 2.23 O ATOM 194 OE2 GLU A 13 -22.150 5.269 7.687 1.00 2.03 O ATOM 0 H GLU A 13 -18.122 7.636 7.493 1.00 0.74 H new ATOM 0 HA GLU A 13 -17.401 5.358 9.099 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -18.514 5.797 6.261 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -18.494 4.227 7.039 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -19.852 5.152 8.940 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -19.871 6.722 8.163 1.00 1.18 H new ATOM 201 N ALA A 14 -15.615 5.686 6.366 1.00 0.47 N ATOM 202 CA ALA A 14 -14.354 5.185 5.738 1.00 0.50 C ATOM 203 C ALA A 14 -13.138 5.500 6.618 1.00 0.53 C ATOM 204 O ALA A 14 -12.248 4.684 6.773 1.00 0.60 O ATOM 205 CB ALA A 14 -14.248 5.914 4.393 1.00 0.64 C ATOM 0 H ALA A 14 -16.090 6.426 5.850 1.00 0.47 H new ATOM 0 HA ALA A 14 -14.374 4.102 5.614 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -13.343 5.594 3.876 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -15.118 5.677 3.781 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -14.207 6.990 4.564 1.00 0.64 H new ATOM 211 N LEU A 15 -13.087 6.682 7.176 1.00 0.60 N ATOM 212 CA LEU A 15 -11.919 7.065 8.031 1.00 0.75 C ATOM 213 C LEU A 15 -11.783 6.117 9.228 1.00 0.69 C ATOM 214 O LEU A 15 -10.700 5.658 9.540 1.00 0.76 O ATOM 215 CB LEU A 15 -12.216 8.490 8.502 1.00 0.93 C ATOM 216 CG LEU A 15 -12.153 9.442 7.304 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.628 10.832 7.728 1.00 1.31 C ATOM 218 CD2 LEU A 15 -10.713 9.528 6.794 1.00 1.28 C ATOM 0 H LEU A 15 -13.804 7.401 7.077 1.00 0.60 H new ATOM 0 HA LEU A 15 -10.979 7.004 7.482 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -13.202 8.534 8.965 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -11.494 8.793 9.260 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.798 9.066 6.510 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -12.582 11.508 6.874 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.655 10.771 8.089 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -11.986 11.209 8.524 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.669 10.206 5.941 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -10.067 9.902 7.589 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -10.376 8.538 6.488 1.00 1.28 H new ATOM 230 N TYR A 16 -12.868 5.824 9.901 1.00 0.65 N ATOM 231 CA TYR A 16 -12.795 4.905 11.082 1.00 0.75 C ATOM 232 C TYR A 16 -12.303 3.521 10.651 1.00 0.75 C ATOM 233 O TYR A 16 -11.516 2.893 11.336 1.00 0.87 O ATOM 234 CB TYR A 16 -14.223 4.825 11.625 1.00 0.86 C ATOM 235 CG TYR A 16 -14.467 5.973 12.576 1.00 1.08 C ATOM 236 CD1 TYR A 16 -14.255 7.293 12.159 1.00 1.83 C ATOM 237 CD2 TYR A 16 -14.904 5.714 13.881 1.00 1.70 C ATOM 238 CE1 TYR A 16 -14.480 8.352 13.047 1.00 2.37 C ATOM 239 CE2 TYR A 16 -15.128 6.772 14.768 1.00 2.32 C ATOM 240 CZ TYR A 16 -14.917 8.092 14.352 1.00 2.43 C ATOM 241 OH TYR A 16 -15.138 9.136 15.226 1.00 3.19 O ATOM 0 H TYR A 16 -13.799 6.180 9.686 1.00 0.65 H new ATOM 0 HA TYR A 16 -12.097 5.267 11.837 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -14.938 4.862 10.803 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -14.375 3.875 12.138 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -13.918 7.494 11.153 1.00 1.83 H new ATOM 0 HD2 TYR A 16 -15.068 4.696 14.203 1.00 1.70 H new ATOM 0 HE1 TYR A 16 -14.316 9.370 12.725 1.00 2.37 H new ATOM 0 HE2 TYR A 16 -15.464 6.571 15.774 1.00 2.32 H new ATOM 0 HH TYR A 16 -15.439 8.782 16.089 1.00 3.19 H new ATOM 251 N LEU A 17 -12.758 3.044 9.521 1.00 0.72 N ATOM 252 CA LEU A 17 -12.318 1.703 9.035 1.00 0.88 C ATOM 253 C LEU A 17 -10.800 1.675 8.835 1.00 0.93 C ATOM 254 O LEU A 17 -10.145 0.690 9.119 1.00 1.11 O ATOM 255 CB LEU A 17 -13.033 1.491 7.704 1.00 0.92 C ATOM 256 CG LEU A 17 -14.533 1.282 7.935 1.00 1.02 C ATOM 257 CD1 LEU A 17 -15.262 1.322 6.590 1.00 1.29 C ATOM 258 CD2 LEU A 17 -14.771 -0.084 8.593 1.00 1.38 C ATOM 0 H LEU A 17 -13.418 3.528 8.912 1.00 0.72 H new ATOM 0 HA LEU A 17 -12.559 0.918 9.752 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -12.874 2.353 7.057 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -12.613 0.626 7.191 1.00 0.92 H new ATOM 0 HG LEU A 17 -14.910 2.071 8.586 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -16.330 1.174 6.750 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -15.097 2.289 6.116 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -14.879 0.532 5.945 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -15.839 -0.228 8.755 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -14.393 -0.872 7.942 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -14.250 -0.123 9.550 1.00 1.38 H new ATOM 270 N VAL A 18 -10.244 2.743 8.322 1.00 0.85 N ATOM 271 CA VAL A 18 -8.769 2.781 8.069 1.00 1.03 C ATOM 272 C VAL A 18 -7.987 2.779 9.386 1.00 1.05 C ATOM 273 O VAL A 18 -7.038 2.035 9.549 1.00 1.22 O ATOM 274 CB VAL A 18 -8.517 4.086 7.313 1.00 1.07 C ATOM 275 CG1 VAL A 18 -7.038 4.177 6.926 1.00 1.30 C ATOM 276 CG2 VAL A 18 -9.390 4.153 6.048 1.00 1.09 C ATOM 0 H VAL A 18 -10.748 3.592 8.067 1.00 0.85 H new ATOM 0 HA VAL A 18 -8.442 1.908 7.505 1.00 1.03 H new ATOM 0 HB VAL A 18 -8.777 4.923 7.961 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -6.859 5.108 6.387 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -6.424 4.156 7.827 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -6.776 3.333 6.288 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -9.198 5.088 5.522 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -9.150 3.314 5.395 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -10.442 4.104 6.329 1.00 1.09 H new ATOM 286 N CYS A 19 -8.370 3.612 10.319 1.00 0.93 N ATOM 287 CA CYS A 19 -7.636 3.665 11.623 1.00 0.99 C ATOM 288 C CYS A 19 -7.893 2.393 12.433 1.00 1.04 C ATOM 289 O CYS A 19 -6.986 1.810 12.996 1.00 1.27 O ATOM 290 CB CYS A 19 -8.200 4.880 12.349 1.00 0.93 C ATOM 291 SG CYS A 19 -7.608 6.391 11.550 1.00 1.05 S ATOM 0 H CYS A 19 -9.156 4.257 10.237 1.00 0.93 H new ATOM 0 HA CYS A 19 -6.558 3.738 11.481 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -9.290 4.852 12.335 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -7.894 4.866 13.395 1.00 0.93 H new ATOM 296 N GLY A 20 -9.124 1.953 12.480 1.00 1.09 N ATOM 297 CA GLY A 20 -9.463 0.710 13.231 1.00 1.26 C ATOM 298 C GLY A 20 -9.014 0.809 14.697 1.00 1.30 C ATOM 299 O GLY A 20 -8.878 -0.196 15.370 1.00 1.50 O ATOM 0 H GLY A 20 -9.916 2.407 12.025 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -10.538 0.537 13.188 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -8.983 -0.147 12.758 1.00 1.26 H new ATOM 303 N GLU A 21 -8.784 2.000 15.201 1.00 1.60 N ATOM 304 CA GLU A 21 -8.350 2.135 16.620 1.00 1.74 C ATOM 305 C GLU A 21 -9.163 3.218 17.337 1.00 1.67 C ATOM 306 O GLU A 21 -9.362 4.302 16.824 1.00 1.99 O ATOM 307 CB GLU A 21 -6.870 2.519 16.561 1.00 2.08 C ATOM 308 CG GLU A 21 -6.049 1.321 16.068 1.00 2.54 C ATOM 309 CD GLU A 21 -4.558 1.685 16.000 1.00 3.22 C ATOM 310 OE1 GLU A 21 -4.232 2.851 16.167 1.00 3.49 O ATOM 311 OE2 GLU A 21 -3.764 0.786 15.776 1.00 3.90 O ATOM 0 H GLU A 21 -8.879 2.878 14.690 1.00 1.60 H new ATOM 0 HA GLU A 21 -8.505 1.211 17.177 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -6.730 3.369 15.893 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -6.524 2.829 17.547 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -6.193 0.473 16.738 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -6.400 1.012 15.083 1.00 2.54 H new ATOM 318 N ARG A 22 -9.636 2.920 18.521 1.00 1.74 N ATOM 319 CA ARG A 22 -10.444 3.915 19.289 1.00 1.98 C ATOM 320 C ARG A 22 -9.605 5.150 19.641 1.00 2.07 C ATOM 321 O ARG A 22 -10.088 6.266 19.601 1.00 2.34 O ATOM 322 CB ARG A 22 -10.903 3.184 20.559 1.00 2.24 C ATOM 323 CG ARG A 22 -9.694 2.748 21.397 1.00 2.68 C ATOM 324 CD ARG A 22 -10.168 1.824 22.521 1.00 3.12 C ATOM 325 NE ARG A 22 -8.988 0.973 22.847 1.00 3.76 N ATOM 326 CZ ARG A 22 -9.020 -0.315 22.616 1.00 4.38 C ATOM 327 NH1 ARG A 22 -9.646 -0.781 21.567 1.00 5.04 N ATOM 328 NH2 ARG A 22 -8.424 -1.137 23.435 1.00 4.68 N ATOM 0 H ARG A 22 -9.496 2.025 18.991 1.00 1.74 H new ATOM 0 HA ARG A 22 -11.291 4.277 18.706 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -11.545 3.838 21.149 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -11.498 2.312 20.288 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -8.968 2.233 20.769 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -9.192 3.621 21.815 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -10.494 2.395 23.390 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -11.016 1.217 22.202 1.00 3.12 H new ATOM 0 HE ARG A 22 -8.153 1.396 23.252 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -10.112 -0.140 20.925 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -9.668 -1.785 21.391 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -7.934 -0.776 24.254 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -8.448 -2.141 23.257 1.00 4.68 H new ATOM 342 N GLY A 23 -8.357 4.960 19.988 1.00 2.11 N ATOM 343 CA GLY A 23 -7.487 6.122 20.347 1.00 2.42 C ATOM 344 C GLY A 23 -6.749 6.619 19.100 1.00 2.30 C ATOM 345 O GLY A 23 -5.557 6.859 19.132 1.00 2.34 O ATOM 0 H GLY A 23 -7.902 4.049 20.038 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -8.092 6.925 20.768 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -6.769 5.828 21.113 1.00 2.42 H new ATOM 349 N PHE A 24 -7.450 6.771 18.004 1.00 2.29 N ATOM 350 CA PHE A 24 -6.797 7.248 16.747 1.00 2.27 C ATOM 351 C PHE A 24 -6.573 8.767 16.806 1.00 2.05 C ATOM 352 O PHE A 24 -7.453 9.511 17.198 1.00 2.01 O ATOM 353 CB PHE A 24 -7.769 6.857 15.614 1.00 2.47 C ATOM 354 CG PHE A 24 -9.024 7.715 15.638 1.00 2.21 C ATOM 355 CD1 PHE A 24 -10.134 7.333 16.404 1.00 2.15 C ATOM 356 CD2 PHE A 24 -9.070 8.894 14.882 1.00 2.54 C ATOM 357 CE1 PHE A 24 -11.286 8.132 16.413 1.00 2.24 C ATOM 358 CE2 PHE A 24 -10.222 9.690 14.892 1.00 2.65 C ATOM 359 CZ PHE A 24 -11.329 9.309 15.657 1.00 2.41 C ATOM 0 H PHE A 24 -8.450 6.584 17.926 1.00 2.29 H new ATOM 0 HA PHE A 24 -5.814 6.804 16.592 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -7.270 6.966 14.651 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -8.043 5.807 15.714 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -10.102 6.424 16.987 1.00 2.15 H new ATOM 0 HD2 PHE A 24 -8.216 9.189 14.291 1.00 2.54 H new ATOM 0 HE1 PHE A 24 -12.141 7.839 17.004 1.00 2.24 H new ATOM 0 HE2 PHE A 24 -10.256 10.598 14.309 1.00 2.65 H new ATOM 0 HZ PHE A 24 -12.217 9.923 15.664 1.00 2.41 H new ATOM 369 N PHE A 25 -5.409 9.230 16.418 1.00 2.09 N ATOM 370 CA PHE A 25 -5.138 10.690 16.450 1.00 2.06 C ATOM 371 C PHE A 25 -5.760 11.365 15.227 1.00 1.84 C ATOM 372 O PHE A 25 -6.665 12.168 15.344 1.00 1.94 O ATOM 373 CB PHE A 25 -3.612 10.822 16.419 1.00 2.36 C ATOM 374 CG PHE A 25 -3.017 10.148 17.634 1.00 2.71 C ATOM 375 CD1 PHE A 25 -3.369 10.582 18.918 1.00 3.27 C ATOM 376 CD2 PHE A 25 -2.110 9.093 17.476 1.00 3.31 C ATOM 377 CE1 PHE A 25 -2.815 9.960 20.043 1.00 4.14 C ATOM 378 CE2 PHE A 25 -1.556 8.471 18.601 1.00 4.18 C ATOM 379 CZ PHE A 25 -1.909 8.905 19.885 1.00 4.50 C ATOM 0 H PHE A 25 -4.638 8.654 16.081 1.00 2.09 H new ATOM 0 HA PHE A 25 -5.564 11.167 17.332 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -3.217 10.369 15.510 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -3.329 11.874 16.400 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -4.068 11.396 19.040 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -1.838 8.759 16.486 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -3.087 10.294 21.033 1.00 4.14 H new ATOM 0 HE2 PHE A 25 -0.857 7.657 18.479 1.00 4.18 H new ATOM 0 HZ PHE A 25 -1.482 8.425 20.753 1.00 4.50 H new ATOM 389 N TYR A 26 -5.273 11.043 14.051 1.00 1.73 N ATOM 390 CA TYR A 26 -5.817 11.657 12.796 1.00 1.67 C ATOM 391 C TYR A 26 -5.881 13.184 12.929 1.00 1.87 C ATOM 392 O TYR A 26 -6.860 13.811 12.573 1.00 2.01 O ATOM 393 CB TYR A 26 -7.216 11.063 12.617 1.00 1.64 C ATOM 394 CG TYR A 26 -7.692 11.341 11.209 1.00 1.64 C ATOM 395 CD1 TYR A 26 -7.269 10.523 10.154 1.00 1.89 C ATOM 396 CD2 TYR A 26 -8.544 12.423 10.955 1.00 2.15 C ATOM 397 CE1 TYR A 26 -7.699 10.786 8.848 1.00 2.02 C ATOM 398 CE2 TYR A 26 -8.971 12.688 9.649 1.00 2.38 C ATOM 399 CZ TYR A 26 -8.549 11.869 8.595 1.00 2.05 C ATOM 400 OH TYR A 26 -8.968 12.131 7.306 1.00 2.39 O ATOM 0 H TYR A 26 -4.516 10.375 13.906 1.00 1.73 H new ATOM 0 HA TYR A 26 -5.184 11.446 11.934 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -7.196 9.989 12.802 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -7.905 11.498 13.340 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -6.611 9.689 10.348 1.00 1.89 H new ATOM 0 HD2 TYR A 26 -8.872 13.054 11.768 1.00 2.15 H new ATOM 0 HE1 TYR A 26 -7.375 10.153 8.035 1.00 2.02 H new ATOM 0 HE2 TYR A 26 -9.626 13.524 9.454 1.00 2.38 H new ATOM 0 HH TYR A 26 -9.725 12.752 7.328 1.00 2.39 H new ATOM 410 N THR A 27 -4.844 13.776 13.458 1.00 2.11 N ATOM 411 CA THR A 27 -4.835 15.257 13.637 1.00 2.44 C ATOM 412 C THR A 27 -4.614 15.959 12.281 1.00 2.63 C ATOM 413 O THR A 27 -3.751 15.562 11.524 1.00 2.92 O ATOM 414 CB THR A 27 -3.662 15.536 14.585 1.00 2.86 C ATOM 415 OG1 THR A 27 -3.887 14.866 15.817 1.00 3.33 O ATOM 416 CG2 THR A 27 -3.534 17.042 14.841 1.00 3.59 C ATOM 0 H THR A 27 -4.001 13.297 13.775 1.00 2.11 H new ATOM 0 HA THR A 27 -5.779 15.629 14.035 1.00 2.44 H new ATOM 0 HB THR A 27 -2.740 15.175 14.128 1.00 2.86 H new ATOM 0 HG1 THR A 27 -3.139 15.040 16.425 1.00 3.33 H new ATOM 0 HG21 THR A 27 -2.698 17.227 15.515 1.00 3.59 H new ATOM 0 HG22 THR A 27 -3.360 17.558 13.897 1.00 3.59 H new ATOM 0 HG23 THR A 27 -4.454 17.414 15.293 1.00 3.59 H new ATOM 424 N PRO A 28 -5.398 16.987 12.013 1.00 2.83 N ATOM 425 CA PRO A 28 -5.253 17.724 10.737 1.00 3.27 C ATOM 426 C PRO A 28 -4.095 18.723 10.828 1.00 3.39 C ATOM 427 O PRO A 28 -3.756 19.193 11.898 1.00 3.34 O ATOM 428 CB PRO A 28 -6.581 18.463 10.596 1.00 3.69 C ATOM 429 CG PRO A 28 -7.105 18.620 11.990 1.00 3.60 C ATOM 430 CD PRO A 28 -6.474 17.550 12.847 1.00 3.06 C ATOM 0 HA PRO A 28 -5.036 17.072 9.891 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -6.441 19.433 10.118 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -7.279 17.900 9.976 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -6.866 19.610 12.378 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -8.191 18.527 12.002 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -6.079 17.967 13.774 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -7.200 16.786 13.125 1.00 3.06 H new ATOM 438 N LYS A 29 -3.499 19.058 9.713 1.00 3.87 N ATOM 439 CA LYS A 29 -2.374 20.038 9.725 1.00 4.17 C ATOM 440 C LYS A 29 -2.889 21.404 10.187 1.00 3.92 C ATOM 441 O LYS A 29 -2.218 22.116 10.907 1.00 4.24 O ATOM 442 CB LYS A 29 -1.863 20.099 8.274 1.00 4.89 C ATOM 443 CG LYS A 29 -0.844 21.240 8.113 1.00 5.31 C ATOM 444 CD LYS A 29 0.361 21.001 9.026 1.00 6.11 C ATOM 445 CE LYS A 29 1.307 22.208 8.950 1.00 6.67 C ATOM 446 NZ LYS A 29 0.585 23.346 9.610 1.00 7.38 N ATOM 0 H LYS A 29 -3.744 18.694 8.792 1.00 3.87 H new ATOM 0 HA LYS A 29 -1.575 19.749 10.408 1.00 4.17 H new ATOM 0 HB2 LYS A 29 -1.401 19.149 8.004 1.00 4.89 H new ATOM 0 HB3 LYS A 29 -2.700 20.251 7.593 1.00 4.89 H new ATOM 0 HG2 LYS A 29 -0.517 21.302 7.075 1.00 5.31 H new ATOM 0 HG3 LYS A 29 -1.312 22.193 8.358 1.00 5.31 H new ATOM 0 HD2 LYS A 29 0.029 20.850 10.053 1.00 6.11 H new ATOM 0 HD3 LYS A 29 0.886 20.094 8.724 1.00 6.11 H new ATOM 0 HE2 LYS A 29 2.249 21.998 9.457 1.00 6.67 H new ATOM 0 HE3 LYS A 29 1.549 22.448 7.915 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 1.204 23.783 10.323 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 0.327 24.055 8.894 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 -0.277 22.990 10.071 1.00 7.38 H new ATOM 460 N THR A 30 -4.072 21.775 9.760 1.00 3.73 N ATOM 461 CA THR A 30 -4.649 23.100 10.150 1.00 3.92 C ATOM 462 C THR A 30 -3.726 24.231 9.692 1.00 4.29 C ATOM 463 O THR A 30 -3.022 24.826 10.486 1.00 4.57 O ATOM 464 CB THR A 30 -4.778 23.079 11.681 1.00 3.99 C ATOM 465 OG1 THR A 30 -5.484 21.912 12.079 1.00 4.20 O ATOM 466 CG2 THR A 30 -5.535 24.322 12.152 1.00 4.44 C ATOM 0 H THR A 30 -4.667 21.212 9.153 1.00 3.73 H new ATOM 0 HA THR A 30 -5.619 23.271 9.682 1.00 3.92 H new ATOM 0 HB THR A 30 -3.784 23.074 12.128 1.00 3.99 H new ATOM 0 HG1 THR A 30 -4.876 21.144 12.072 1.00 4.20 H new ATOM 0 HG21 THR A 30 -5.625 24.304 13.238 1.00 4.44 H new ATOM 0 HG22 THR A 30 -4.991 25.216 11.848 1.00 4.44 H new ATOM 0 HG23 THR A 30 -6.530 24.333 11.706 1.00 4.44 H new ATOM 474 N ARG A 31 -3.725 24.531 8.414 1.00 4.63 N ATOM 475 CA ARG A 31 -2.848 25.622 7.904 1.00 5.24 C ATOM 476 C ARG A 31 -3.330 26.954 8.472 1.00 5.26 C ATOM 477 O ARG A 31 -2.545 27.802 8.851 1.00 5.68 O ATOM 478 CB ARG A 31 -3.005 25.617 6.379 1.00 5.68 C ATOM 479 CG ARG A 31 -2.423 24.327 5.790 1.00 6.06 C ATOM 480 CD ARG A 31 -2.273 24.467 4.266 1.00 6.74 C ATOM 481 NE ARG A 31 -3.618 24.873 3.759 1.00 7.24 N ATOM 482 CZ ARG A 31 -4.255 24.117 2.908 1.00 8.20 C ATOM 483 NH1 ARG A 31 -4.541 22.882 3.217 1.00 8.82 N ATOM 484 NH2 ARG A 31 -4.610 24.598 1.747 1.00 8.74 N ATOM 0 H ARG A 31 -4.294 24.066 7.707 1.00 4.63 H new ATOM 0 HA ARG A 31 -1.807 25.480 8.194 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -4.059 25.703 6.115 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -2.498 26.482 5.951 1.00 5.68 H new ATOM 0 HG2 ARG A 31 -1.454 24.116 6.241 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -3.074 23.484 6.024 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -1.519 25.213 4.014 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -1.953 23.527 3.817 1.00 6.74 H new ATOM 0 HE ARG A 31 -4.040 25.745 4.079 1.00 7.24 H new ATOM 0 HH11 ARG A 31 -4.266 22.507 4.125 1.00 8.82 H new ATOM 0 HH12 ARG A 31 -5.039 22.292 2.551 1.00 8.82 H new ATOM 0 HH21 ARG A 31 -4.389 25.564 1.506 1.00 8.74 H new ATOM 0 HH22 ARG A 31 -5.108 24.007 1.081 1.00 8.74 H new ATOM 498 N ARG A 32 -4.622 27.132 8.538 1.00 5.15 N ATOM 499 CA ARG A 32 -5.186 28.389 9.086 1.00 5.44 C ATOM 500 C ARG A 32 -5.523 28.200 10.568 1.00 5.23 C ATOM 501 O ARG A 32 -6.085 27.194 10.960 1.00 5.46 O ATOM 502 CB ARG A 32 -6.450 28.635 8.264 1.00 5.71 C ATOM 503 CG ARG A 32 -6.060 29.022 6.831 1.00 6.10 C ATOM 504 CD ARG A 32 -7.301 29.031 5.927 1.00 6.55 C ATOM 505 NE ARG A 32 -8.276 29.941 6.595 1.00 6.95 N ATOM 506 CZ ARG A 32 -8.550 31.104 6.074 1.00 7.33 C ATOM 507 NH1 ARG A 32 -7.800 32.135 6.353 1.00 7.51 N ATOM 508 NH2 ARG A 32 -9.574 31.237 5.277 1.00 7.82 N ATOM 0 H ARG A 32 -5.315 26.449 8.231 1.00 5.15 H new ATOM 0 HA ARG A 32 -4.494 29.229 9.024 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -7.071 27.739 8.254 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -7.043 29.429 8.718 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -5.591 30.006 6.827 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -5.324 28.317 6.444 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -7.055 29.387 4.926 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -7.713 28.028 5.816 1.00 6.55 H new ATOM 0 HE ARG A 32 -8.730 29.652 7.462 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -7.001 32.030 6.978 1.00 7.51 H new ATOM 0 HH12 ARG A 32 -8.013 33.046 5.946 1.00 7.51 H new ATOM 0 HH21 ARG A 32 -10.161 30.431 5.061 1.00 7.82 H new ATOM 0 HH22 ARG A 32 -9.788 32.147 4.869 1.00 7.82 H new ATOM 522 N TYR A 33 -5.175 29.154 11.393 1.00 5.08 N ATOM 523 CA TYR A 33 -5.461 29.029 12.856 1.00 5.04 C ATOM 524 C TYR A 33 -6.939 29.334 13.158 1.00 5.16 C ATOM 525 O TYR A 33 -7.608 28.525 13.771 1.00 5.30 O ATOM 526 CB TYR A 33 -4.546 30.053 13.537 1.00 5.17 C ATOM 527 CG TYR A 33 -3.482 29.334 14.336 1.00 5.45 C ATOM 528 CD1 TYR A 33 -2.386 28.755 13.685 1.00 5.86 C ATOM 529 CD2 TYR A 33 -3.598 29.244 15.728 1.00 5.78 C ATOM 530 CE1 TYR A 33 -1.406 28.086 14.427 1.00 6.49 C ATOM 531 CE2 TYR A 33 -2.617 28.576 16.470 1.00 6.42 C ATOM 532 CZ TYR A 33 -1.522 27.997 15.819 1.00 6.74 C ATOM 533 OH TYR A 33 -0.556 27.337 16.551 1.00 7.61 O ATOM 0 H TYR A 33 -4.704 30.016 11.117 1.00 5.08 H new ATOM 0 HA TYR A 33 -5.277 28.017 13.216 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -4.081 30.694 12.788 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -5.131 30.699 14.191 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -2.297 28.825 12.611 1.00 5.86 H new ATOM 0 HD2 TYR A 33 -4.444 29.690 16.229 1.00 5.78 H new ATOM 0 HE1 TYR A 33 -0.560 27.639 13.926 1.00 6.49 H new ATOM 0 HE2 TYR A 33 -2.705 28.507 17.544 1.00 6.42 H new ATOM 0 HH TYR A 33 -0.788 27.369 17.503 1.00 7.61 H new ATOM 592 N LYS A 38 -12.421 23.252 8.185 1.00 2.51 N ATOM 593 CA LYS A 38 -13.832 22.763 8.239 1.00 2.08 C ATOM 594 C LYS A 38 -13.900 21.518 9.121 1.00 1.89 C ATOM 595 O LYS A 38 -14.815 21.344 9.903 1.00 2.21 O ATOM 596 CB LYS A 38 -14.197 22.422 6.796 1.00 2.37 C ATOM 597 CG LYS A 38 -15.686 22.089 6.715 1.00 2.95 C ATOM 598 CD LYS A 38 -16.102 21.982 5.248 1.00 3.66 C ATOM 599 CE LYS A 38 -17.609 22.216 5.129 1.00 4.47 C ATOM 600 NZ LYS A 38 -17.847 22.485 3.682 1.00 5.23 N ATOM 0 HA LYS A 38 -14.517 23.500 8.657 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -13.965 23.263 6.142 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -13.604 21.575 6.450 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -15.889 21.151 7.232 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -16.271 22.861 7.215 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -15.561 22.716 4.651 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -15.843 20.998 4.856 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -18.171 21.345 5.466 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -17.927 23.058 5.744 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -18.861 22.655 3.523 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -17.305 23.324 3.391 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -17.542 21.664 3.121 1.00 5.23 H new ATOM 614 N ARG A 39 -12.920 20.664 9.007 1.00 1.82 N ATOM 615 CA ARG A 39 -12.886 19.433 9.837 1.00 2.18 C ATOM 616 C ARG A 39 -11.460 18.874 9.874 1.00 2.05 C ATOM 617 O ARG A 39 -10.986 18.435 10.905 1.00 2.60 O ATOM 618 CB ARG A 39 -13.848 18.461 9.153 1.00 2.64 C ATOM 619 CG ARG A 39 -14.286 17.388 10.153 1.00 3.18 C ATOM 620 CD ARG A 39 -15.362 16.500 9.519 1.00 3.80 C ATOM 621 NE ARG A 39 -16.482 17.426 9.186 1.00 4.27 N ATOM 622 CZ ARG A 39 -17.469 17.586 10.026 1.00 4.66 C ATOM 623 NH1 ARG A 39 -18.448 16.724 10.054 1.00 4.95 N ATOM 624 NH2 ARG A 39 -17.476 18.608 10.838 1.00 5.15 N ATOM 0 H ARG A 39 -12.134 20.771 8.366 1.00 1.82 H new ATOM 0 HA ARG A 39 -13.179 19.614 10.871 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -14.718 18.999 8.776 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -13.363 17.997 8.294 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -13.430 16.783 10.450 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -14.674 17.857 11.057 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -14.985 16.000 8.627 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -15.686 15.720 10.208 1.00 3.80 H new ATOM 0 HE ARG A 39 -16.477 17.935 8.302 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -18.442 15.925 9.420 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -19.219 16.849 10.710 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -16.711 19.282 10.816 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -18.247 18.733 11.494 1.00 5.15 H new ATOM 638 N GLY A 40 -10.771 18.900 8.760 1.00 1.61 N ATOM 639 CA GLY A 40 -9.372 18.385 8.728 1.00 1.60 C ATOM 640 C GLY A 40 -8.993 18.013 7.295 1.00 1.44 C ATOM 641 O GLY A 40 -8.271 18.728 6.625 1.00 1.40 O ATOM 0 H GLY A 40 -11.120 19.257 7.871 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -8.687 19.141 9.111 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -9.280 17.514 9.377 1.00 1.60 H new ATOM 645 N ILE A 41 -9.469 16.890 6.830 1.00 1.46 N ATOM 646 CA ILE A 41 -9.141 16.441 5.442 1.00 1.41 C ATOM 647 C ILE A 41 -10.423 16.142 4.640 1.00 1.15 C ATOM 648 O ILE A 41 -10.362 15.597 3.553 1.00 1.07 O ATOM 649 CB ILE A 41 -8.311 15.167 5.647 1.00 1.67 C ATOM 650 CG1 ILE A 41 -7.031 15.515 6.413 1.00 2.11 C ATOM 651 CG2 ILE A 41 -7.939 14.555 4.293 1.00 1.90 C ATOM 652 CD1 ILE A 41 -6.322 14.228 6.839 1.00 2.49 C ATOM 0 H ILE A 41 -10.075 16.259 7.354 1.00 1.46 H new ATOM 0 HA ILE A 41 -8.605 17.201 4.873 1.00 1.41 H new ATOM 0 HB ILE A 41 -8.900 14.446 6.214 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -6.372 16.115 5.786 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -7.272 16.117 7.289 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -7.350 13.652 4.452 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -8.847 14.305 3.745 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -7.354 15.273 3.718 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -5.411 14.477 7.384 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -6.981 13.645 7.482 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -6.067 13.643 5.955 1.00 2.49 H new ATOM 664 N VAL A 42 -11.577 16.484 5.164 1.00 1.09 N ATOM 665 CA VAL A 42 -12.851 16.204 4.427 1.00 0.95 C ATOM 666 C VAL A 42 -12.879 16.930 3.076 1.00 0.76 C ATOM 667 O VAL A 42 -13.315 16.383 2.080 1.00 0.70 O ATOM 668 CB VAL A 42 -13.973 16.709 5.351 1.00 1.06 C ATOM 669 CG1 VAL A 42 -13.840 18.222 5.570 1.00 1.33 C ATOM 670 CG2 VAL A 42 -15.339 16.403 4.718 1.00 1.72 C ATOM 0 H VAL A 42 -11.691 16.944 6.067 1.00 1.09 H new ATOM 0 HA VAL A 42 -12.961 15.144 4.200 1.00 0.95 H new ATOM 0 HB VAL A 42 -13.892 16.202 6.313 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -14.640 18.566 6.225 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -12.876 18.440 6.029 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -13.910 18.736 4.611 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -16.132 16.761 5.374 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -15.413 16.903 3.752 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -15.442 15.327 4.578 1.00 1.72 H new ATOM 680 N GLU A 43 -12.425 18.155 3.038 1.00 0.80 N ATOM 681 CA GLU A 43 -12.430 18.925 1.756 1.00 0.81 C ATOM 682 C GLU A 43 -11.582 18.221 0.690 1.00 0.77 C ATOM 683 O GLU A 43 -11.936 18.189 -0.474 1.00 0.77 O ATOM 684 CB GLU A 43 -11.833 20.292 2.103 1.00 1.09 C ATOM 685 CG GLU A 43 -12.820 21.072 2.974 1.00 1.81 C ATOM 686 CD GLU A 43 -12.216 22.426 3.350 1.00 2.31 C ATOM 687 OE1 GLU A 43 -11.489 22.477 4.328 1.00 2.70 O ATOM 688 OE2 GLU A 43 -12.491 23.389 2.654 1.00 2.92 O ATOM 0 H GLU A 43 -12.049 18.658 3.842 1.00 0.80 H new ATOM 0 HA GLU A 43 -13.435 19.012 1.343 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -10.888 20.165 2.630 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -11.617 20.849 1.191 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -13.758 21.217 2.437 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -13.053 20.504 3.875 1.00 1.81 H new ATOM 695 N GLN A 44 -10.455 17.679 1.077 1.00 0.82 N ATOM 696 CA GLN A 44 -9.562 16.996 0.085 1.00 0.88 C ATOM 697 C GLN A 44 -10.195 15.704 -0.451 1.00 0.72 C ATOM 698 O GLN A 44 -10.069 15.387 -1.618 1.00 0.77 O ATOM 699 CB GLN A 44 -8.287 16.654 0.860 1.00 1.02 C ATOM 700 CG GLN A 44 -7.551 17.937 1.256 1.00 1.35 C ATOM 701 CD GLN A 44 -6.320 17.583 2.101 1.00 1.58 C ATOM 702 OE1 GLN A 44 -6.132 16.443 2.483 1.00 1.78 O ATOM 703 NE2 GLN A 44 -5.469 18.519 2.418 1.00 2.25 N ATOM 0 H GLN A 44 -10.112 17.679 2.038 1.00 0.82 H new ATOM 0 HA GLN A 44 -9.378 17.637 -0.777 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -8.537 16.079 1.752 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -7.638 16.027 0.249 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -7.247 18.484 0.364 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -8.216 18.591 1.820 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -5.622 19.476 2.100 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -4.651 18.294 2.984 1.00 2.25 H new ATOM 712 N CYS A 45 -10.842 14.942 0.397 1.00 0.61 N ATOM 713 CA CYS A 45 -11.447 13.650 -0.061 1.00 0.57 C ATOM 714 C CYS A 45 -12.824 13.852 -0.706 1.00 0.57 C ATOM 715 O CYS A 45 -13.260 13.038 -1.498 1.00 0.88 O ATOM 716 CB CYS A 45 -11.569 12.793 1.202 1.00 0.65 C ATOM 717 SG CYS A 45 -9.930 12.217 1.732 1.00 0.80 S ATOM 0 H CYS A 45 -10.978 15.157 1.385 1.00 0.61 H new ATOM 0 HA CYS A 45 -10.828 13.182 -0.827 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -12.034 13.372 2.000 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -12.218 11.939 1.009 1.00 0.65 H new ATOM 722 N CYS A 46 -13.520 14.908 -0.377 1.00 0.61 N ATOM 723 CA CYS A 46 -14.869 15.122 -0.988 1.00 0.71 C ATOM 724 C CYS A 46 -14.732 15.402 -2.489 1.00 0.74 C ATOM 725 O CYS A 46 -15.537 14.955 -3.284 1.00 0.85 O ATOM 726 CB CYS A 46 -15.472 16.316 -0.248 1.00 0.81 C ATOM 727 SG CYS A 46 -16.085 15.760 1.364 1.00 1.17 S ATOM 0 H CYS A 46 -13.219 15.626 0.281 1.00 0.61 H new ATOM 0 HA CYS A 46 -15.507 14.243 -0.895 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -14.722 17.096 -0.117 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -16.285 16.749 -0.831 1.00 0.81 H new ATOM 732 N THR A 47 -13.718 16.135 -2.882 1.00 0.72 N ATOM 733 CA THR A 47 -13.530 16.439 -4.337 1.00 0.83 C ATOM 734 C THR A 47 -13.076 15.181 -5.093 1.00 0.77 C ATOM 735 O THR A 47 -13.525 14.915 -6.192 1.00 0.89 O ATOM 736 CB THR A 47 -12.440 17.515 -4.384 1.00 0.92 C ATOM 737 OG1 THR A 47 -12.861 18.646 -3.636 1.00 1.23 O ATOM 738 CG2 THR A 47 -12.194 17.932 -5.836 1.00 1.59 C ATOM 0 H THR A 47 -13.014 16.535 -2.261 1.00 0.72 H new ATOM 0 HA THR A 47 -14.454 16.774 -4.807 1.00 0.83 H new ATOM 0 HB THR A 47 -11.519 17.116 -3.959 1.00 0.92 H new ATOM 0 HG1 THR A 47 -12.586 18.541 -2.701 1.00 1.23 H new ATOM 0 HG21 THR A 47 -11.419 18.697 -5.868 1.00 1.59 H new ATOM 0 HG22 THR A 47 -11.873 17.065 -6.414 1.00 1.59 H new ATOM 0 HG23 THR A 47 -13.115 18.331 -6.261 1.00 1.59 H new ATOM 746 N SER A 48 -12.190 14.410 -4.511 1.00 0.65 N ATOM 747 CA SER A 48 -11.702 13.168 -5.190 1.00 0.67 C ATOM 748 C SER A 48 -11.774 11.980 -4.229 1.00 0.57 C ATOM 749 O SER A 48 -11.586 12.128 -3.038 1.00 0.52 O ATOM 750 CB SER A 48 -10.251 13.461 -5.569 1.00 0.77 C ATOM 751 OG SER A 48 -10.209 14.581 -6.442 1.00 1.19 O ATOM 0 H SER A 48 -11.783 14.587 -3.593 1.00 0.65 H new ATOM 0 HA SER A 48 -12.305 12.912 -6.061 1.00 0.67 H new ATOM 0 HB2 SER A 48 -9.663 13.662 -4.673 1.00 0.77 H new ATOM 0 HB3 SER A 48 -9.807 12.591 -6.054 1.00 0.77 H new ATOM 0 HG SER A 48 -9.279 14.772 -6.685 1.00 1.19 H new ATOM 757 N ILE A 49 -12.036 10.802 -4.738 1.00 0.67 N ATOM 758 CA ILE A 49 -12.117 9.604 -3.846 1.00 0.66 C ATOM 759 C ILE A 49 -10.759 9.355 -3.184 1.00 0.64 C ATOM 760 O ILE A 49 -9.739 9.295 -3.844 1.00 0.74 O ATOM 761 CB ILE A 49 -12.495 8.432 -4.764 1.00 0.80 C ATOM 762 CG1 ILE A 49 -13.851 8.711 -5.423 1.00 0.94 C ATOM 763 CG2 ILE A 49 -12.591 7.142 -3.941 1.00 1.19 C ATOM 764 CD1 ILE A 49 -14.112 7.673 -6.519 1.00 0.99 C ATOM 0 H ILE A 49 -12.197 10.618 -5.728 1.00 0.67 H new ATOM 0 HA ILE A 49 -12.846 9.735 -3.047 1.00 0.66 H new ATOM 0 HB ILE A 49 -11.730 8.319 -5.533 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -14.644 8.674 -4.676 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -13.861 9.714 -5.849 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.859 6.312 -4.595 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -11.629 6.937 -3.472 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -13.353 7.258 -3.171 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -15.076 7.872 -6.987 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -13.325 7.732 -7.271 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -14.121 6.675 -6.080 1.00 0.99 H new ATOM 776 N CYS A 50 -10.747 9.199 -1.884 1.00 0.63 N ATOM 777 CA CYS A 50 -9.463 8.941 -1.170 1.00 0.71 C ATOM 778 C CYS A 50 -9.253 7.432 -1.041 1.00 0.76 C ATOM 779 O CYS A 50 -10.122 6.714 -0.584 1.00 0.85 O ATOM 780 CB CYS A 50 -9.630 9.597 0.205 1.00 0.74 C ATOM 781 SG CYS A 50 -9.119 11.332 0.102 1.00 0.90 S ATOM 0 H CYS A 50 -11.573 9.240 -1.287 1.00 0.63 H new ATOM 0 HA CYS A 50 -8.596 9.343 -1.694 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -10.668 9.530 0.530 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -9.029 9.072 0.947 1.00 0.74 H new ATOM 786 N SER A 51 -8.111 6.947 -1.458 1.00 0.79 N ATOM 787 CA SER A 51 -7.845 5.479 -1.383 1.00 0.89 C ATOM 788 C SER A 51 -7.492 5.066 0.047 1.00 0.76 C ATOM 789 O SER A 51 -7.117 5.879 0.869 1.00 0.66 O ATOM 790 CB SER A 51 -6.665 5.238 -2.323 1.00 1.04 C ATOM 791 OG SER A 51 -5.541 5.978 -1.866 1.00 1.01 O ATOM 0 H SER A 51 -7.351 7.505 -1.847 1.00 0.79 H new ATOM 0 HA SER A 51 -8.718 4.892 -1.668 1.00 0.89 H new ATOM 0 HB2 SER A 51 -6.425 4.175 -2.359 1.00 1.04 H new ATOM 0 HB3 SER A 51 -6.926 5.540 -3.337 1.00 1.04 H new ATOM 0 HG SER A 51 -4.782 5.824 -2.466 1.00 1.01 H new ATOM 797 N LEU A 52 -7.629 3.801 0.342 1.00 0.80 N ATOM 798 CA LEU A 52 -7.327 3.298 1.715 1.00 0.76 C ATOM 799 C LEU A 52 -5.870 3.587 2.095 1.00 0.65 C ATOM 800 O LEU A 52 -5.578 3.932 3.222 1.00 0.59 O ATOM 801 CB LEU A 52 -7.574 1.785 1.646 1.00 0.92 C ATOM 802 CG LEU A 52 -7.294 1.145 3.010 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.374 1.572 4.010 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.303 -0.379 2.865 1.00 1.25 C ATOM 0 H LEU A 52 -7.940 3.087 -0.316 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.946 3.783 2.470 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -8.604 1.590 1.348 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.932 1.338 0.887 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.319 1.472 3.373 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.173 1.116 4.979 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.367 2.657 4.111 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.351 1.247 3.652 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.104 -0.838 3.834 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -8.278 -0.704 2.503 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.533 -0.682 2.155 1.00 1.25 H new ATOM 816 N TYR A 53 -4.958 3.429 1.173 1.00 0.69 N ATOM 817 CA TYR A 53 -3.515 3.668 1.494 1.00 0.69 C ATOM 818 C TYR A 53 -3.293 5.113 1.959 1.00 0.61 C ATOM 819 O TYR A 53 -2.526 5.364 2.873 1.00 0.60 O ATOM 820 CB TYR A 53 -2.765 3.402 0.191 1.00 0.85 C ATOM 821 CG TYR A 53 -1.279 3.561 0.414 1.00 0.95 C ATOM 822 CD1 TYR A 53 -0.679 4.819 0.278 1.00 1.02 C ATOM 823 CD2 TYR A 53 -0.502 2.448 0.757 1.00 1.06 C ATOM 824 CE1 TYR A 53 0.698 4.963 0.486 1.00 1.19 C ATOM 825 CE2 TYR A 53 0.874 2.592 0.964 1.00 1.19 C ATOM 826 CZ TYR A 53 1.474 3.850 0.829 1.00 1.25 C ATOM 827 OH TYR A 53 2.831 3.991 1.035 1.00 1.43 O ATOM 0 H TYR A 53 -5.147 3.145 0.212 1.00 0.69 H new ATOM 0 HA TYR A 53 -3.168 3.025 2.303 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.983 2.395 -0.166 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -3.102 4.094 -0.581 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -1.278 5.678 0.013 1.00 1.02 H new ATOM 0 HD2 TYR A 53 -0.965 1.478 0.862 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.161 5.933 0.382 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.473 1.733 1.228 1.00 1.19 H new ATOM 0 HH TYR A 53 3.219 3.121 1.267 1.00 1.43 H new ATOM 837 N GLN A 54 -3.947 6.062 1.338 1.00 0.62 N ATOM 838 CA GLN A 54 -3.758 7.490 1.746 1.00 0.64 C ATOM 839 C GLN A 54 -4.354 7.732 3.137 1.00 0.52 C ATOM 840 O GLN A 54 -3.777 8.426 3.957 1.00 0.57 O ATOM 841 CB GLN A 54 -4.516 8.307 0.699 1.00 0.77 C ATOM 842 CG GLN A 54 -3.859 8.125 -0.671 1.00 0.95 C ATOM 843 CD GLN A 54 -2.452 8.725 -0.649 1.00 1.21 C ATOM 844 OE1 GLN A 54 -1.500 8.083 -1.047 1.00 1.48 O ATOM 845 NE2 GLN A 54 -2.279 9.936 -0.197 1.00 1.58 N ATOM 0 H GLN A 54 -4.601 5.912 0.570 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.704 7.763 1.798 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -5.558 7.988 0.659 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -4.516 9.361 0.976 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -3.810 7.066 -0.924 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -4.460 8.609 -1.441 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -3.078 10.475 0.137 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -1.345 10.344 -0.178 1.00 1.58 H new ATOM 854 N LEU A 55 -5.500 7.157 3.412 1.00 0.47 N ATOM 855 CA LEU A 55 -6.128 7.347 4.756 1.00 0.50 C ATOM 856 C LEU A 55 -5.214 6.767 5.834 1.00 0.49 C ATOM 857 O LEU A 55 -5.037 7.341 6.892 1.00 0.58 O ATOM 858 CB LEU A 55 -7.447 6.575 4.698 1.00 0.60 C ATOM 859 CG LEU A 55 -8.392 7.251 3.700 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.633 6.377 3.505 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.807 8.631 4.232 1.00 0.80 C ATOM 0 H LEU A 55 -6.025 6.567 2.767 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.290 8.398 4.996 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.264 5.543 4.399 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -7.906 6.544 5.686 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.883 7.376 2.745 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.307 6.856 2.795 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -9.334 5.402 3.121 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.142 6.250 4.460 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.479 9.109 3.519 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.316 8.514 5.189 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -7.921 9.251 4.366 1.00 0.80 H new ATOM 873 N GLU A 56 -4.625 5.635 5.557 1.00 0.47 N ATOM 874 CA GLU A 56 -3.700 4.995 6.542 1.00 0.57 C ATOM 875 C GLU A 56 -2.531 5.932 6.847 1.00 0.60 C ATOM 876 O GLU A 56 -2.085 6.035 7.975 1.00 0.71 O ATOM 877 CB GLU A 56 -3.202 3.718 5.861 1.00 0.64 C ATOM 878 CG GLU A 56 -4.349 2.704 5.768 1.00 1.05 C ATOM 879 CD GLU A 56 -3.885 1.438 5.031 1.00 1.42 C ATOM 880 OE1 GLU A 56 -2.803 1.456 4.462 1.00 1.92 O ATOM 881 OE2 GLU A 56 -4.628 0.470 5.042 1.00 2.07 O ATOM 0 H GLU A 56 -4.745 5.121 4.684 1.00 0.47 H new ATOM 0 HA GLU A 56 -4.194 4.779 7.489 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -2.825 3.948 4.865 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -2.372 3.293 6.425 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -4.695 2.444 6.768 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.195 3.149 5.243 1.00 1.05 H new ATOM 888 N ASN A 57 -2.025 6.601 5.843 1.00 0.60 N ATOM 889 CA ASN A 57 -0.868 7.522 6.063 1.00 0.75 C ATOM 890 C ASN A 57 -1.249 8.643 7.037 1.00 0.82 C ATOM 891 O ASN A 57 -0.491 8.966 7.932 1.00 0.93 O ATOM 892 CB ASN A 57 -0.540 8.088 4.680 1.00 0.83 C ATOM 893 CG ASN A 57 -0.051 6.956 3.772 1.00 1.27 C ATOM 894 OD1 ASN A 57 -0.503 6.822 2.653 1.00 1.69 O ATOM 895 ND2 ASN A 57 0.860 6.128 4.210 1.00 1.93 N ATOM 0 H ASN A 57 -2.362 6.550 4.882 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.013 7.009 6.503 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -1.423 8.560 4.249 1.00 0.83 H new ATOM 0 HB3 ASN A 57 0.225 8.860 4.763 1.00 0.83 H new ATOM 0 HD21 ASN A 57 1.190 5.370 3.612 1.00 1.93 H new ATOM 0 HD22 ASN A 57 1.241 6.239 5.150 1.00 1.93 H new ATOM 902 N TYR A 58 -2.416 9.227 6.891 1.00 0.81 N ATOM 903 CA TYR A 58 -2.825 10.310 7.844 1.00 0.94 C ATOM 904 C TYR A 58 -3.041 9.726 9.241 1.00 0.94 C ATOM 905 O TYR A 58 -2.817 10.384 10.240 1.00 1.06 O ATOM 906 CB TYR A 58 -4.137 10.885 7.311 1.00 0.98 C ATOM 907 CG TYR A 58 -3.883 11.687 6.057 1.00 1.09 C ATOM 908 CD1 TYR A 58 -3.022 12.792 6.094 1.00 1.72 C ATOM 909 CD2 TYR A 58 -4.519 11.336 4.860 1.00 1.52 C ATOM 910 CE1 TYR A 58 -2.798 13.544 4.934 1.00 1.87 C ATOM 911 CE2 TYR A 58 -4.292 12.087 3.701 1.00 1.65 C ATOM 912 CZ TYR A 58 -3.432 13.192 3.738 1.00 1.46 C ATOM 913 OH TYR A 58 -3.212 13.933 2.595 1.00 1.68 O ATOM 0 H TYR A 58 -3.095 9.005 6.163 1.00 0.81 H new ATOM 0 HA TYR A 58 -2.057 11.079 7.919 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -4.837 10.077 7.099 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -4.600 11.517 8.069 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -2.531 13.064 7.017 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -5.185 10.486 4.831 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -2.135 14.396 4.963 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -4.780 11.814 2.777 1.00 1.65 H new ATOM 0 HH TYR A 58 -3.728 13.552 1.854 1.00 1.68 H new ATOM 923 N CYS A 59 -3.485 8.497 9.314 1.00 0.86 N ATOM 924 CA CYS A 59 -3.731 7.863 10.642 1.00 0.93 C ATOM 925 C CYS A 59 -2.469 7.152 11.136 1.00 0.96 C ATOM 926 O CYS A 59 -2.483 5.970 11.428 1.00 1.24 O ATOM 927 CB CYS A 59 -4.854 6.856 10.394 1.00 0.92 C ATOM 928 SG CYS A 59 -5.633 6.425 11.969 1.00 1.04 S ATOM 0 H CYS A 59 -3.688 7.905 8.509 1.00 0.86 H new ATOM 0 HA CYS A 59 -3.998 8.594 11.405 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -5.593 7.279 9.714 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -4.456 5.961 9.916 1.00 0.92 H new ATOM 933 N ASN A 60 -1.382 7.872 11.238 1.00 1.04 N ATOM 934 CA ASN A 60 -0.110 7.250 11.723 1.00 1.11 C ATOM 935 C ASN A 60 -0.217 6.927 13.216 1.00 1.36 C ATOM 936 O ASN A 60 -0.954 7.617 13.900 1.00 1.95 O ATOM 937 CB ASN A 60 0.975 8.299 11.473 1.00 1.58 C ATOM 938 CG ASN A 60 1.246 8.403 9.971 1.00 1.94 C ATOM 939 OD1 ASN A 60 1.087 7.440 9.246 1.00 2.08 O ATOM 940 ND2 ASN A 60 1.649 9.537 9.468 1.00 2.56 N ATOM 941 OXT ASN A 60 0.440 5.994 13.648 1.00 1.82 O ATOM 0 H ASN A 60 -1.318 8.863 11.007 1.00 1.04 H new ATOM 0 HA ASN A 60 0.111 6.314 11.210 1.00 1.11 H new ATOM 0 HB2 ASN A 60 0.658 9.266 11.864 1.00 1.58 H new ATOM 0 HB3 ASN A 60 1.889 8.026 12.000 1.00 1.58 H new ATOM 0 HD21 ASN A 60 1.830 9.615 8.467 1.00 2.56 H new ATOM 0 HD22 ASN A 60 1.783 10.345 10.075 1.00 2.56 H new