USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= 0 K(o=0,f=-3.2!) USER MOD Set 1.2: A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.000722 USER MOD Single : A 4 ASN : amide:sc= -1.12 K(o=-1.1,f=-3.9!) USER MOD Single : A 5 MET CE :methyl -172:sc= -0.453 (180deg=-0.682) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -155:sc= 1.27 (180deg=0.53) USER MOD Single : A 13 TYR OH : rot -127:sc= 0.274 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0259 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -59:sc= 1.18 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -150:sc= -0.431 (180deg=-2.19!) USER MOD Single : A 34 LYS NZ :NH3+ -176:sc= 1.1 (180deg=1.01) USER MOD Single : A 35 CYS SG : rot 172:sc= -0.358 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -1.26 USER MOD Single : A 45 ASN : amide:sc= -0.0274 X(o=-0.027,f=-0.45) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 SER OG : rot -120:sc= 1.13 USER MOD Single : A 54 ASN : amide:sc= -0.0848 X(o=-0.085,f=-0.05!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot -165:sc= -1.72! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.837 -3.901 3.247 1.00 0.00 N ATOM 2 CA GLY A 1 -17.458 -3.691 3.743 1.00 0.00 C ATOM 3 C GLY A 1 -16.670 -2.755 2.854 1.00 0.00 C ATOM 4 O GLY A 1 -16.253 -3.129 1.759 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.341 -4.549 3.886 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.336 -2.989 3.213 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.804 -4.313 2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.495 -3.285 4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.945 -4.651 3.803 1.00 0.00 H new ATOM 8 N SER A 2 -16.497 -1.525 3.307 1.00 0.00 N ATOM 9 CA SER A 2 -15.683 -0.555 2.599 1.00 0.00 C ATOM 10 C SER A 2 -14.966 0.342 3.599 1.00 0.00 C ATOM 11 O SER A 2 -15.433 1.434 3.923 1.00 0.00 O ATOM 12 CB SER A 2 -16.541 0.277 1.643 1.00 0.00 C ATOM 13 OG SER A 2 -17.268 -0.561 0.758 1.00 0.00 O ATOM 0 H SER A 2 -16.914 -1.174 4.169 1.00 0.00 H new ATOM 0 HA SER A 2 -14.939 -1.085 2.005 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.232 0.897 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.905 0.953 1.071 1.00 0.00 H new ATOM 0 HG SER A 2 -17.811 -0.009 0.157 1.00 0.00 H new ATOM 19 N LEU A 3 -13.856 -0.154 4.127 1.00 0.00 N ATOM 20 CA LEU A 3 -13.072 0.595 5.100 1.00 0.00 C ATOM 21 C LEU A 3 -12.419 1.808 4.451 1.00 0.00 C ATOM 22 O LEU A 3 -12.511 2.925 4.969 1.00 0.00 O ATOM 23 CB LEU A 3 -11.995 -0.296 5.725 1.00 0.00 C ATOM 24 CG LEU A 3 -12.516 -1.518 6.480 1.00 0.00 C ATOM 25 CD1 LEU A 3 -11.358 -2.351 7.009 1.00 0.00 C ATOM 26 CD2 LEU A 3 -13.436 -1.100 7.619 1.00 0.00 C ATOM 0 H LEU A 3 -13.477 -1.073 3.898 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.750 0.937 5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.325 -0.636 4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.400 0.308 6.410 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.092 -2.128 5.784 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.747 -3.217 7.544 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.741 -2.687 6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.755 -1.747 7.687 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.794 -1.987 8.142 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.888 -0.465 8.315 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.286 -0.548 7.217 1.00 0.00 H new ATOM 38 N ASN A 4 -11.764 1.575 3.314 1.00 0.00 N ATOM 39 CA ASN A 4 -11.046 2.625 2.588 1.00 0.00 C ATOM 40 C ASN A 4 -10.110 3.378 3.522 1.00 0.00 C ATOM 41 O ASN A 4 -10.166 4.604 3.628 1.00 0.00 O ATOM 42 CB ASN A 4 -12.016 3.602 1.909 1.00 0.00 C ATOM 43 CG ASN A 4 -12.774 2.973 0.750 1.00 0.00 C ATOM 44 OD1 ASN A 4 -13.086 1.781 0.759 1.00 0.00 O ATOM 45 ND2 ASN A 4 -13.054 3.769 -0.271 1.00 0.00 N ATOM 0 H ASN A 4 -11.715 0.658 2.871 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.455 2.142 1.810 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.729 3.969 2.647 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.459 4.466 1.546 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.544 3.400 -1.086 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -12.780 4.751 -0.242 1.00 0.00 H new ATOM 52 N MET A 5 -9.254 2.630 4.201 1.00 0.00 N ATOM 53 CA MET A 5 -8.347 3.198 5.169 1.00 0.00 C ATOM 54 C MET A 5 -7.171 3.872 4.487 1.00 0.00 C ATOM 55 O MET A 5 -6.460 3.248 3.698 1.00 0.00 O ATOM 56 CB MET A 5 -7.853 2.110 6.117 1.00 0.00 C ATOM 57 CG MET A 5 -8.804 1.837 7.271 1.00 0.00 C ATOM 58 SD MET A 5 -9.116 3.307 8.270 1.00 0.00 S ATOM 59 CE MET A 5 -7.451 3.724 8.786 1.00 0.00 C ATOM 0 H MET A 5 -9.173 1.619 4.093 1.00 0.00 H new ATOM 0 HA MET A 5 -8.885 3.956 5.739 1.00 0.00 H new ATOM 0 HB2 MET A 5 -7.703 1.189 5.554 1.00 0.00 H new ATOM 0 HB3 MET A 5 -6.882 2.401 6.517 1.00 0.00 H new ATOM 0 HG2 MET A 5 -9.749 1.461 6.878 1.00 0.00 H new ATOM 0 HG3 MET A 5 -8.387 1.053 7.904 1.00 0.00 H new ATOM 0 HE1 MET A 5 -7.489 4.525 9.524 1.00 0.00 H new ATOM 0 HE2 MET A 5 -6.976 2.847 9.226 1.00 0.00 H new ATOM 0 HE3 MET A 5 -6.874 4.054 7.922 1.00 0.00 H new ATOM 69 N PRO A 6 -6.959 5.159 4.771 1.00 0.00 N ATOM 70 CA PRO A 6 -5.844 5.905 4.219 1.00 0.00 C ATOM 71 C PRO A 6 -4.546 5.580 4.946 1.00 0.00 C ATOM 72 O PRO A 6 -4.481 5.642 6.173 1.00 0.00 O ATOM 73 CB PRO A 6 -6.224 7.373 4.446 1.00 0.00 C ATOM 74 CG PRO A 6 -7.570 7.368 5.101 1.00 0.00 C ATOM 75 CD PRO A 6 -7.774 5.992 5.660 1.00 0.00 C ATOM 0 HA PRO A 6 -5.673 5.665 3.170 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.488 7.871 5.077 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.254 7.916 3.502 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.618 8.117 5.891 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.351 7.613 4.381 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.443 5.923 6.696 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.824 5.698 5.640 1.00 0.00 H new ATOM 83 N ALA A 7 -3.518 5.241 4.191 1.00 0.00 N ATOM 84 CA ALA A 7 -2.247 4.861 4.776 1.00 0.00 C ATOM 85 C ALA A 7 -1.099 5.583 4.093 1.00 0.00 C ATOM 86 O ALA A 7 -0.976 5.563 2.870 1.00 0.00 O ATOM 87 CB ALA A 7 -2.055 3.354 4.705 1.00 0.00 C ATOM 0 H ALA A 7 -3.539 5.221 3.171 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.254 5.156 5.825 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.096 3.088 5.149 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.857 2.859 5.252 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.074 3.033 3.663 1.00 0.00 H new ATOM 93 N TYR A 8 -0.270 6.225 4.892 1.00 0.00 N ATOM 94 CA TYR A 8 0.883 6.955 4.396 1.00 0.00 C ATOM 95 C TYR A 8 2.005 5.974 4.083 1.00 0.00 C ATOM 96 O TYR A 8 2.170 4.978 4.781 1.00 0.00 O ATOM 97 CB TYR A 8 1.353 7.971 5.447 1.00 0.00 C ATOM 98 CG TYR A 8 0.252 8.857 5.991 1.00 0.00 C ATOM 99 CD1 TYR A 8 -0.779 9.319 5.179 1.00 0.00 C ATOM 100 CD2 TYR A 8 0.243 9.224 7.330 1.00 0.00 C ATOM 101 CE1 TYR A 8 -1.781 10.123 5.688 1.00 0.00 C ATOM 102 CE2 TYR A 8 -0.756 10.026 7.844 1.00 0.00 C ATOM 103 CZ TYR A 8 -1.765 10.473 7.021 1.00 0.00 C ATOM 104 OH TYR A 8 -2.763 11.270 7.533 1.00 0.00 O ATOM 0 H TYR A 8 -0.376 6.256 5.906 1.00 0.00 H new ATOM 0 HA TYR A 8 0.608 7.492 3.488 1.00 0.00 H new ATOM 0 HB2 TYR A 8 1.813 7.433 6.276 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.126 8.601 5.007 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.796 9.045 4.134 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.031 8.876 7.981 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.573 10.476 5.044 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.746 10.302 8.888 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.603 11.421 8.488 1.00 0.00 H new ATOM 114 N VAL A 9 2.765 6.240 3.035 1.00 0.00 N ATOM 115 CA VAL A 9 3.853 5.353 2.660 1.00 0.00 C ATOM 116 C VAL A 9 5.111 5.646 3.474 1.00 0.00 C ATOM 117 O VAL A 9 5.560 6.791 3.562 1.00 0.00 O ATOM 118 CB VAL A 9 4.179 5.441 1.157 1.00 0.00 C ATOM 119 CG1 VAL A 9 5.352 4.547 0.812 1.00 0.00 C ATOM 120 CG2 VAL A 9 2.968 5.065 0.323 1.00 0.00 C ATOM 0 H VAL A 9 2.651 7.055 2.433 1.00 0.00 H new ATOM 0 HA VAL A 9 3.515 4.340 2.877 1.00 0.00 H new ATOM 0 HB VAL A 9 4.450 6.472 0.929 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.566 4.623 -0.254 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.227 4.859 1.382 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.107 3.514 1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.220 5.134 -0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.666 4.044 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.147 5.747 0.546 1.00 0.00 H new ATOM 130 N LYS A 10 5.662 4.594 4.063 1.00 0.00 N ATOM 131 CA LYS A 10 6.864 4.694 4.889 1.00 0.00 C ATOM 132 C LYS A 10 8.116 4.793 4.026 1.00 0.00 C ATOM 133 O LYS A 10 8.924 5.708 4.190 1.00 0.00 O ATOM 134 CB LYS A 10 6.974 3.479 5.816 1.00 0.00 C ATOM 135 CG LYS A 10 5.960 3.476 6.948 1.00 0.00 C ATOM 136 CD LYS A 10 6.403 4.369 8.097 1.00 0.00 C ATOM 137 CE LYS A 10 7.585 3.774 8.848 1.00 0.00 C ATOM 138 NZ LYS A 10 7.939 4.565 10.056 1.00 0.00 N ATOM 0 H LYS A 10 5.291 3.647 3.984 1.00 0.00 H new ATOM 0 HA LYS A 10 6.783 5.601 5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.848 2.571 5.226 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.978 3.447 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.994 3.816 6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.821 2.457 7.310 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.674 5.351 7.711 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.571 4.516 8.786 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.349 2.751 9.142 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.447 3.724 8.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.941 4.411 10.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.778 5.575 9.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.346 4.262 10.855 1.00 0.00 H new ATOM 152 N PHE A 11 8.274 3.845 3.109 1.00 0.00 N ATOM 153 CA PHE A 11 9.458 3.789 2.260 1.00 0.00 C ATOM 154 C PHE A 11 9.066 3.580 0.806 1.00 0.00 C ATOM 155 O PHE A 11 8.014 3.011 0.516 1.00 0.00 O ATOM 156 CB PHE A 11 10.393 2.663 2.711 1.00 0.00 C ATOM 157 CG PHE A 11 10.891 2.810 4.122 1.00 0.00 C ATOM 158 CD1 PHE A 11 11.899 3.712 4.426 1.00 0.00 C ATOM 159 CD2 PHE A 11 10.353 2.041 5.142 1.00 0.00 C ATOM 160 CE1 PHE A 11 12.361 3.846 5.722 1.00 0.00 C ATOM 161 CE2 PHE A 11 10.810 2.170 6.441 1.00 0.00 C ATOM 162 CZ PHE A 11 11.816 3.072 6.731 1.00 0.00 C ATOM 0 H PHE A 11 7.596 3.104 2.934 1.00 0.00 H new ATOM 0 HA PHE A 11 9.982 4.741 2.351 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.870 1.711 2.619 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.249 2.623 2.037 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.328 4.317 3.641 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.568 1.333 4.920 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.146 4.553 5.946 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.381 1.567 7.228 1.00 0.00 H new ATOM 0 HZ PHE A 11 12.176 3.173 7.744 1.00 0.00 H new ATOM 172 N ASN A 12 9.919 4.046 -0.095 1.00 0.00 N ATOM 173 CA ASN A 12 9.695 3.907 -1.529 1.00 0.00 C ATOM 174 C ASN A 12 9.678 2.426 -1.911 1.00 0.00 C ATOM 175 O ASN A 12 10.583 1.670 -1.542 1.00 0.00 O ATOM 176 CB ASN A 12 10.807 4.633 -2.294 1.00 0.00 C ATOM 177 CG ASN A 12 10.421 4.986 -3.719 1.00 0.00 C ATOM 178 OD1 ASN A 12 9.611 4.311 -4.346 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.005 6.055 -4.243 1.00 0.00 N ATOM 0 H ASN A 12 10.784 4.530 0.145 1.00 0.00 H new ATOM 0 HA ASN A 12 8.733 4.349 -1.789 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.071 5.545 -1.759 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.697 4.005 -2.311 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.785 6.340 -5.197 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.674 6.592 -3.692 1.00 0.00 H new ATOM 186 N TYR A 13 8.648 2.017 -2.632 1.00 0.00 N ATOM 187 CA TYR A 13 8.482 0.622 -3.015 1.00 0.00 C ATOM 188 C TYR A 13 8.103 0.518 -4.484 1.00 0.00 C ATOM 189 O TYR A 13 6.956 0.768 -4.860 1.00 0.00 O ATOM 190 CB TYR A 13 7.409 -0.046 -2.142 1.00 0.00 C ATOM 191 CG TYR A 13 7.102 -1.483 -2.512 1.00 0.00 C ATOM 192 CD1 TYR A 13 7.993 -2.502 -2.206 1.00 0.00 C ATOM 193 CD2 TYR A 13 5.915 -1.818 -3.158 1.00 0.00 C ATOM 194 CE1 TYR A 13 7.713 -3.814 -2.536 1.00 0.00 C ATOM 195 CE2 TYR A 13 5.628 -3.131 -3.488 1.00 0.00 C ATOM 196 CZ TYR A 13 6.530 -4.124 -3.175 1.00 0.00 C ATOM 197 OH TYR A 13 6.248 -5.430 -3.496 1.00 0.00 O ATOM 0 H TYR A 13 7.909 2.635 -2.967 1.00 0.00 H new ATOM 0 HA TYR A 13 9.429 0.105 -2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.733 -0.013 -1.102 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.490 0.537 -2.208 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.919 -2.266 -1.703 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.207 -1.041 -3.405 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.418 -4.595 -2.294 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.702 -3.376 -3.988 1.00 0.00 H new ATOM 0 HH TYR A 13 6.018 -5.491 -4.447 1.00 0.00 H new ATOM 207 N MET A 14 9.075 0.172 -5.313 1.00 0.00 N ATOM 208 CA MET A 14 8.825 -0.028 -6.729 1.00 0.00 C ATOM 209 C MET A 14 8.148 -1.371 -6.961 1.00 0.00 C ATOM 210 O MET A 14 8.696 -2.422 -6.631 1.00 0.00 O ATOM 211 CB MET A 14 10.125 0.036 -7.546 1.00 0.00 C ATOM 212 CG MET A 14 10.771 1.413 -7.607 1.00 0.00 C ATOM 213 SD MET A 14 11.559 1.897 -6.059 1.00 0.00 S ATOM 214 CE MET A 14 12.180 3.517 -6.502 1.00 0.00 C ATOM 0 H MET A 14 10.043 0.024 -5.029 1.00 0.00 H new ATOM 0 HA MET A 14 8.169 0.776 -7.062 1.00 0.00 H new ATOM 0 HB2 MET A 14 10.841 -0.667 -7.120 1.00 0.00 H new ATOM 0 HB3 MET A 14 9.916 -0.298 -8.562 1.00 0.00 H new ATOM 0 HG2 MET A 14 11.514 1.424 -8.404 1.00 0.00 H new ATOM 0 HG3 MET A 14 10.013 2.152 -7.868 1.00 0.00 H new ATOM 0 HE1 MET A 14 12.697 3.955 -5.648 1.00 0.00 H new ATOM 0 HE2 MET A 14 12.874 3.425 -7.338 1.00 0.00 H new ATOM 0 HE3 MET A 14 11.348 4.159 -6.790 1.00 0.00 H new ATOM 224 N ALA A 15 6.946 -1.323 -7.506 1.00 0.00 N ATOM 225 CA ALA A 15 6.226 -2.527 -7.876 1.00 0.00 C ATOM 226 C ALA A 15 6.078 -2.589 -9.388 1.00 0.00 C ATOM 227 O ALA A 15 5.285 -1.851 -9.973 1.00 0.00 O ATOM 228 CB ALA A 15 4.866 -2.566 -7.195 1.00 0.00 C ATOM 0 H ALA A 15 6.445 -0.456 -7.703 1.00 0.00 H new ATOM 0 HA ALA A 15 6.791 -3.398 -7.543 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.340 -3.476 -7.484 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.000 -2.553 -6.113 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.282 -1.697 -7.499 1.00 0.00 H new ATOM 234 N GLU A 16 6.877 -3.432 -10.021 1.00 0.00 N ATOM 235 CA GLU A 16 6.868 -3.548 -11.473 1.00 0.00 C ATOM 236 C GLU A 16 5.695 -4.400 -11.936 1.00 0.00 C ATOM 237 O GLU A 16 5.292 -4.341 -13.094 1.00 0.00 O ATOM 238 CB GLU A 16 8.176 -4.169 -11.983 1.00 0.00 C ATOM 239 CG GLU A 16 9.424 -3.694 -11.253 1.00 0.00 C ATOM 240 CD GLU A 16 9.784 -4.586 -10.077 1.00 0.00 C ATOM 241 OE1 GLU A 16 9.045 -4.582 -9.072 1.00 0.00 O ATOM 242 OE2 GLU A 16 10.801 -5.305 -10.165 1.00 0.00 O ATOM 0 H GLU A 16 7.542 -4.048 -9.553 1.00 0.00 H new ATOM 0 HA GLU A 16 6.769 -2.543 -11.882 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.108 -5.253 -11.894 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.282 -3.942 -13.044 1.00 0.00 H new ATOM 0 HG2 GLU A 16 10.260 -3.664 -11.951 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.268 -2.675 -10.898 1.00 0.00 H new ATOM 249 N ARG A 17 5.152 -5.187 -11.021 1.00 0.00 N ATOM 250 CA ARG A 17 4.086 -6.118 -11.353 1.00 0.00 C ATOM 251 C ARG A 17 2.742 -5.415 -11.308 1.00 0.00 C ATOM 252 O ARG A 17 2.482 -4.633 -10.399 1.00 0.00 O ATOM 253 CB ARG A 17 4.081 -7.316 -10.399 1.00 0.00 C ATOM 254 CG ARG A 17 5.414 -8.048 -10.320 1.00 0.00 C ATOM 255 CD ARG A 17 6.395 -7.329 -9.407 1.00 0.00 C ATOM 256 NE ARG A 17 7.705 -7.963 -9.394 1.00 0.00 N ATOM 257 CZ ARG A 17 8.421 -8.168 -8.290 1.00 0.00 C ATOM 258 NH1 ARG A 17 7.929 -7.826 -7.103 1.00 0.00 N ATOM 259 NH2 ARG A 17 9.622 -8.726 -8.374 1.00 0.00 N ATOM 0 H ARG A 17 5.433 -5.199 -10.041 1.00 0.00 H new ATOM 0 HA ARG A 17 4.265 -6.487 -12.363 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.807 -6.972 -9.402 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.310 -8.018 -10.717 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.252 -9.062 -9.954 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.842 -8.134 -11.319 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.498 -6.294 -9.732 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.995 -7.307 -8.393 1.00 0.00 H new ATOM 0 HE ARG A 17 8.098 -8.269 -10.284 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.002 -7.406 -7.037 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.479 -7.984 -6.258 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.996 -8.997 -9.283 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.171 -8.884 -7.529 1.00 0.00 H new ATOM 273 N GLU A 18 1.900 -5.698 -12.292 1.00 0.00 N ATOM 274 CA GLU A 18 0.591 -5.058 -12.405 1.00 0.00 C ATOM 275 C GLU A 18 -0.296 -5.344 -11.189 1.00 0.00 C ATOM 276 O GLU A 18 -1.166 -4.545 -10.850 1.00 0.00 O ATOM 277 CB GLU A 18 -0.136 -5.517 -13.675 1.00 0.00 C ATOM 278 CG GLU A 18 0.650 -5.305 -14.962 1.00 0.00 C ATOM 279 CD GLU A 18 1.620 -6.433 -15.262 1.00 0.00 C ATOM 280 OE1 GLU A 18 2.778 -6.370 -14.810 1.00 0.00 O ATOM 281 OE2 GLU A 18 1.222 -7.397 -15.953 1.00 0.00 O ATOM 0 H GLU A 18 2.100 -6.372 -13.031 1.00 0.00 H new ATOM 0 HA GLU A 18 0.774 -3.985 -12.455 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.374 -6.576 -13.580 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.083 -4.983 -13.750 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.047 -5.203 -15.794 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.202 -4.368 -14.893 1.00 0.00 H new ATOM 288 N ASP A 19 -0.082 -6.488 -10.548 1.00 0.00 N ATOM 289 CA ASP A 19 -0.893 -6.888 -9.397 1.00 0.00 C ATOM 290 C ASP A 19 -0.329 -6.328 -8.095 1.00 0.00 C ATOM 291 O ASP A 19 -0.991 -6.362 -7.055 1.00 0.00 O ATOM 292 CB ASP A 19 -0.986 -8.411 -9.315 1.00 0.00 C ATOM 293 CG ASP A 19 0.372 -9.081 -9.292 1.00 0.00 C ATOM 294 OD1 ASP A 19 0.941 -9.302 -10.384 1.00 0.00 O ATOM 295 OD2 ASP A 19 0.876 -9.397 -8.197 1.00 0.00 O ATOM 0 H ASP A 19 0.645 -7.156 -10.803 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.892 -6.475 -9.537 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.539 -8.689 -8.418 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.555 -8.782 -10.167 1.00 0.00 H new ATOM 300 N GLU A 20 0.885 -5.809 -8.158 1.00 0.00 N ATOM 301 CA GLU A 20 1.524 -5.210 -6.997 1.00 0.00 C ATOM 302 C GLU A 20 1.403 -3.695 -7.059 1.00 0.00 C ATOM 303 O GLU A 20 1.399 -3.104 -8.138 1.00 0.00 O ATOM 304 CB GLU A 20 2.990 -5.644 -6.902 1.00 0.00 C ATOM 305 CG GLU A 20 3.152 -7.072 -6.407 1.00 0.00 C ATOM 306 CD GLU A 20 4.587 -7.557 -6.441 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.488 -6.813 -6.004 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.823 -8.690 -6.912 1.00 0.00 O ATOM 0 H GLU A 20 1.452 -5.790 -9.006 1.00 0.00 H new ATOM 0 HA GLU A 20 1.017 -5.558 -6.097 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.456 -5.549 -7.883 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.521 -4.969 -6.230 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.776 -7.140 -5.386 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.537 -7.733 -7.018 1.00 0.00 H new ATOM 315 N LEU A 21 1.298 -3.071 -5.901 1.00 0.00 N ATOM 316 CA LEU A 21 1.018 -1.649 -5.827 1.00 0.00 C ATOM 317 C LEU A 21 2.271 -0.868 -5.428 1.00 0.00 C ATOM 318 O LEU A 21 2.844 -1.084 -4.359 1.00 0.00 O ATOM 319 CB LEU A 21 -0.132 -1.423 -4.835 1.00 0.00 C ATOM 320 CG LEU A 21 -0.795 -0.038 -4.839 1.00 0.00 C ATOM 321 CD1 LEU A 21 -0.188 0.857 -3.776 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.683 0.614 -6.209 1.00 0.00 C ATOM 0 H LEU A 21 1.403 -3.528 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 21 0.716 -1.280 -6.807 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.902 -2.168 -5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.245 -1.615 -3.830 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.852 -0.174 -4.609 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.675 1.832 -3.800 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.330 0.404 -2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.878 0.979 -3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.160 1.594 -6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.368 0.729 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.177 -0.013 -6.952 1.00 0.00 H new ATOM 334 N SER A 22 2.699 0.024 -6.315 1.00 0.00 N ATOM 335 CA SER A 22 3.888 0.835 -6.099 1.00 0.00 C ATOM 336 C SER A 22 3.645 1.891 -5.028 1.00 0.00 C ATOM 337 O SER A 22 2.610 2.561 -5.025 1.00 0.00 O ATOM 338 CB SER A 22 4.288 1.497 -7.416 1.00 0.00 C ATOM 339 OG SER A 22 3.167 2.112 -8.030 1.00 0.00 O ATOM 0 H SER A 22 2.230 0.204 -7.203 1.00 0.00 H new ATOM 0 HA SER A 22 4.696 0.191 -5.751 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.063 2.242 -7.234 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.714 0.752 -8.088 1.00 0.00 H new ATOM 0 HG SER A 22 3.444 2.532 -8.871 1.00 0.00 H new ATOM 345 N LEU A 23 4.602 2.042 -4.124 1.00 0.00 N ATOM 346 CA LEU A 23 4.476 2.994 -3.031 1.00 0.00 C ATOM 347 C LEU A 23 5.550 4.064 -3.118 1.00 0.00 C ATOM 348 O LEU A 23 6.702 3.778 -3.442 1.00 0.00 O ATOM 349 CB LEU A 23 4.573 2.294 -1.677 1.00 0.00 C ATOM 350 CG LEU A 23 3.538 1.198 -1.426 1.00 0.00 C ATOM 351 CD1 LEU A 23 3.674 0.649 -0.017 1.00 0.00 C ATOM 352 CD2 LEU A 23 2.135 1.732 -1.649 1.00 0.00 C ATOM 0 H LEU A 23 5.476 1.516 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 23 3.495 3.461 -3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.568 1.858 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.479 3.045 -0.892 1.00 0.00 H new ATOM 0 HG LEU A 23 3.719 0.388 -2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.929 -0.130 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.672 0.230 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.519 1.453 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.410 0.939 -1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.948 2.559 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.038 2.082 -2.677 1.00 0.00 H new ATOM 364 N ILE A 24 5.169 5.292 -2.817 1.00 0.00 N ATOM 365 CA ILE A 24 6.094 6.411 -2.819 1.00 0.00 C ATOM 366 C ILE A 24 6.136 7.044 -1.442 1.00 0.00 C ATOM 367 O ILE A 24 5.114 7.512 -0.940 1.00 0.00 O ATOM 368 CB ILE A 24 5.679 7.489 -3.841 1.00 0.00 C ATOM 369 CG1 ILE A 24 5.720 6.927 -5.263 1.00 0.00 C ATOM 370 CG2 ILE A 24 6.565 8.726 -3.716 1.00 0.00 C ATOM 371 CD1 ILE A 24 7.097 6.475 -5.709 1.00 0.00 C ATOM 0 H ILE A 24 4.213 5.542 -2.565 1.00 0.00 H new ATOM 0 HA ILE A 24 7.075 6.025 -3.095 1.00 0.00 H new ATOM 0 HB ILE A 24 4.654 7.789 -3.624 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.033 6.083 -5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.357 7.688 -5.954 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.253 9.472 -4.447 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.472 9.140 -2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.603 8.450 -3.900 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.041 6.090 -6.727 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.785 7.320 -5.678 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.456 5.690 -5.043 1.00 0.00 H new ATOM 383 N LYS A 25 7.303 7.040 -0.825 1.00 0.00 N ATOM 384 CA LYS A 25 7.468 7.691 0.462 1.00 0.00 C ATOM 385 C LYS A 25 7.041 9.149 0.350 1.00 0.00 C ATOM 386 O LYS A 25 7.586 9.908 -0.456 1.00 0.00 O ATOM 387 CB LYS A 25 8.919 7.599 0.939 1.00 0.00 C ATOM 388 CG LYS A 25 9.146 8.274 2.276 1.00 0.00 C ATOM 389 CD LYS A 25 10.589 8.161 2.727 1.00 0.00 C ATOM 390 CE LYS A 25 10.777 8.812 4.084 1.00 0.00 C ATOM 391 NZ LYS A 25 12.180 8.737 4.556 1.00 0.00 N ATOM 0 H LYS A 25 8.146 6.597 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 25 6.841 7.184 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.205 6.550 1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.571 8.054 0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.869 9.326 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.495 7.824 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.879 7.111 2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.242 8.637 1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.470 9.856 4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.125 8.326 4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.258 9.195 5.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.467 7.740 4.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.801 9.223 3.878 1.00 0.00 H new ATOM 405 N GLY A 26 6.066 9.532 1.154 1.00 0.00 N ATOM 406 CA GLY A 26 5.542 10.875 1.075 1.00 0.00 C ATOM 407 C GLY A 26 4.098 10.921 0.610 1.00 0.00 C ATOM 408 O GLY A 26 3.444 11.959 0.707 1.00 0.00 O ATOM 0 H GLY A 26 5.629 8.938 1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.618 11.347 2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.157 11.460 0.391 1.00 0.00 H new ATOM 412 N THR A 27 3.596 9.800 0.104 1.00 0.00 N ATOM 413 CA THR A 27 2.232 9.750 -0.419 1.00 0.00 C ATOM 414 C THR A 27 1.325 8.904 0.474 1.00 0.00 C ATOM 415 O THR A 27 1.777 8.326 1.465 1.00 0.00 O ATOM 416 CB THR A 27 2.198 9.191 -1.857 1.00 0.00 C ATOM 417 OG1 THR A 27 2.705 7.851 -1.877 1.00 0.00 O ATOM 418 CG2 THR A 27 3.025 10.056 -2.794 1.00 0.00 C ATOM 0 H THR A 27 4.107 8.919 0.044 1.00 0.00 H new ATOM 0 HA THR A 27 1.862 10.775 -0.431 1.00 0.00 H new ATOM 0 HB THR A 27 1.162 9.195 -2.196 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.624 7.844 -1.535 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.986 9.642 -3.801 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.624 11.070 -2.802 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.059 10.078 -2.451 1.00 0.00 H new ATOM 426 N LYS A 28 0.049 8.836 0.110 1.00 0.00 N ATOM 427 CA LYS A 28 -0.940 8.097 0.885 1.00 0.00 C ATOM 428 C LYS A 28 -1.743 7.158 -0.017 1.00 0.00 C ATOM 429 O LYS A 28 -2.194 7.563 -1.091 1.00 0.00 O ATOM 430 CB LYS A 28 -1.879 9.085 1.575 1.00 0.00 C ATOM 431 CG LYS A 28 -2.956 8.436 2.425 1.00 0.00 C ATOM 432 CD LYS A 28 -4.035 9.440 2.811 1.00 0.00 C ATOM 433 CE LYS A 28 -4.797 9.948 1.592 1.00 0.00 C ATOM 434 NZ LYS A 28 -5.855 10.930 1.956 1.00 0.00 N ATOM 0 H LYS A 28 -0.326 9.288 -0.724 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.425 7.494 1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.288 9.750 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.356 9.705 0.816 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.406 7.608 1.877 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.508 8.016 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.732 8.975 3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.579 10.282 3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.098 10.412 0.896 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.251 9.104 1.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.346 11.247 1.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.539 10.482 2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.421 11.749 2.428 1.00 0.00 H new ATOM 448 N VAL A 29 -1.924 5.912 0.417 1.00 0.00 N ATOM 449 CA VAL A 29 -2.689 4.933 -0.352 1.00 0.00 C ATOM 450 C VAL A 29 -4.028 4.644 0.325 1.00 0.00 C ATOM 451 O VAL A 29 -4.255 5.061 1.463 1.00 0.00 O ATOM 452 CB VAL A 29 -1.912 3.606 -0.548 1.00 0.00 C ATOM 453 CG1 VAL A 29 -0.464 3.895 -0.904 1.00 0.00 C ATOM 454 CG2 VAL A 29 -1.991 2.712 0.690 1.00 0.00 C ATOM 0 H VAL A 29 -1.551 5.557 1.297 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.862 5.371 -1.335 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.381 3.065 -1.370 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.072 2.956 -1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.425 4.472 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.001 4.466 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.434 1.793 0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.563 3.235 1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.033 2.470 0.898 1.00 0.00 H new ATOM 464 N ILE A 30 -4.906 3.936 -0.376 1.00 0.00 N ATOM 465 CA ILE A 30 -6.222 3.603 0.151 1.00 0.00 C ATOM 466 C ILE A 30 -6.365 2.092 0.311 1.00 0.00 C ATOM 467 O ILE A 30 -6.466 1.367 -0.678 1.00 0.00 O ATOM 468 CB ILE A 30 -7.340 4.111 -0.786 1.00 0.00 C ATOM 469 CG1 ILE A 30 -7.185 5.609 -1.048 1.00 0.00 C ATOM 470 CG2 ILE A 30 -8.713 3.808 -0.196 1.00 0.00 C ATOM 471 CD1 ILE A 30 -7.426 6.477 0.169 1.00 0.00 C ATOM 0 H ILE A 30 -4.728 3.580 -1.315 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.319 4.089 1.122 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.253 3.587 -1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.180 5.799 -1.423 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.880 5.903 -1.834 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.487 4.173 -0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.824 2.731 -0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -8.811 4.302 0.771 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.297 7.525 -0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.441 6.319 0.534 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.714 6.213 0.951 1.00 0.00 H new ATOM 483 N VAL A 31 -6.366 1.616 1.549 1.00 0.00 N ATOM 484 CA VAL A 31 -6.534 0.191 1.809 1.00 0.00 C ATOM 485 C VAL A 31 -8.014 -0.151 1.943 1.00 0.00 C ATOM 486 O VAL A 31 -8.671 0.251 2.906 1.00 0.00 O ATOM 487 CB VAL A 31 -5.818 -0.274 3.093 1.00 0.00 C ATOM 488 CG1 VAL A 31 -5.826 -1.791 3.167 1.00 0.00 C ATOM 489 CG2 VAL A 31 -4.395 0.258 3.169 1.00 0.00 C ATOM 0 H VAL A 31 -6.253 2.190 2.384 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.087 -0.325 0.960 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.360 0.131 3.948 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.319 -2.114 4.076 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.855 -2.149 3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.310 -2.200 2.299 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.924 -0.092 4.088 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.826 -0.100 2.311 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.413 1.348 3.163 1.00 0.00 H new ATOM 499 N MET A 32 -8.536 -0.888 0.979 1.00 0.00 N ATOM 500 CA MET A 32 -9.936 -1.273 0.993 1.00 0.00 C ATOM 501 C MET A 32 -10.109 -2.679 1.548 1.00 0.00 C ATOM 502 O MET A 32 -11.136 -2.993 2.145 1.00 0.00 O ATOM 503 CB MET A 32 -10.513 -1.186 -0.411 1.00 0.00 C ATOM 504 CG MET A 32 -10.681 0.240 -0.896 1.00 0.00 C ATOM 505 SD MET A 32 -10.891 0.332 -2.679 1.00 0.00 S ATOM 506 CE MET A 32 -9.372 -0.460 -3.196 1.00 0.00 C ATOM 0 H MET A 32 -8.011 -1.232 0.175 1.00 0.00 H new ATOM 0 HA MET A 32 -10.475 -0.584 1.643 1.00 0.00 H new ATOM 0 HB2 MET A 32 -9.861 -1.723 -1.100 1.00 0.00 H new ATOM 0 HB3 MET A 32 -11.481 -1.687 -0.432 1.00 0.00 H new ATOM 0 HG2 MET A 32 -11.545 0.689 -0.407 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.810 0.826 -0.604 1.00 0.00 H new ATOM 0 HE1 MET A 32 -9.058 -0.053 -4.157 1.00 0.00 H new ATOM 0 HE2 MET A 32 -8.595 -0.277 -2.454 1.00 0.00 H new ATOM 0 HE3 MET A 32 -9.536 -1.533 -3.293 1.00 0.00 H new ATOM 516 N GLU A 33 -9.101 -3.517 1.357 1.00 0.00 N ATOM 517 CA GLU A 33 -9.155 -4.887 1.842 1.00 0.00 C ATOM 518 C GLU A 33 -7.838 -5.266 2.510 1.00 0.00 C ATOM 519 O GLU A 33 -6.768 -5.145 1.916 1.00 0.00 O ATOM 520 CB GLU A 33 -9.476 -5.838 0.681 1.00 0.00 C ATOM 521 CG GLU A 33 -9.652 -7.294 1.089 1.00 0.00 C ATOM 522 CD GLU A 33 -10.192 -8.154 -0.040 1.00 0.00 C ATOM 523 OE1 GLU A 33 -9.457 -8.393 -1.019 1.00 0.00 O ATOM 524 OE2 GLU A 33 -11.366 -8.586 0.040 1.00 0.00 O ATOM 0 H GLU A 33 -8.238 -3.273 0.871 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.946 -4.971 2.587 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.388 -5.498 0.191 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.676 -5.774 -0.056 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.693 -7.694 1.419 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.331 -7.350 1.940 1.00 0.00 H new ATOM 531 N LYS A 34 -7.920 -5.694 3.758 1.00 0.00 N ATOM 532 CA LYS A 34 -6.742 -6.130 4.487 1.00 0.00 C ATOM 533 C LYS A 34 -6.782 -7.638 4.652 1.00 0.00 C ATOM 534 O LYS A 34 -7.854 -8.225 4.797 1.00 0.00 O ATOM 535 CB LYS A 34 -6.658 -5.448 5.857 1.00 0.00 C ATOM 536 CG LYS A 34 -6.634 -3.935 5.787 1.00 0.00 C ATOM 537 CD LYS A 34 -6.451 -3.338 7.166 1.00 0.00 C ATOM 538 CE LYS A 34 -6.243 -1.843 7.106 1.00 0.00 C ATOM 539 NZ LYS A 34 -6.216 -1.237 8.463 1.00 0.00 N ATOM 0 H LYS A 34 -8.790 -5.749 4.287 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.855 -5.848 3.920 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.510 -5.761 6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.760 -5.793 6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.824 -3.609 5.134 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.563 -3.572 5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.326 -3.559 7.777 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.595 -3.805 7.654 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.307 -1.626 6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.041 -1.388 6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.140 -0.203 8.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.091 -1.480 8.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.398 -1.603 8.991 1.00 0.00 H new ATOM 553 N CYS A 35 -5.624 -8.267 4.606 1.00 0.00 N ATOM 554 CA CYS A 35 -5.544 -9.706 4.742 1.00 0.00 C ATOM 555 C CYS A 35 -4.666 -10.081 5.925 1.00 0.00 C ATOM 556 O CYS A 35 -3.582 -9.521 6.106 1.00 0.00 O ATOM 557 CB CYS A 35 -4.994 -10.329 3.458 1.00 0.00 C ATOM 558 SG CYS A 35 -5.958 -9.940 1.980 1.00 0.00 S ATOM 0 H CYS A 35 -4.725 -7.803 4.475 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.548 -10.093 4.919 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.969 -9.988 3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.955 -11.412 3.579 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.325 -10.362 0.926 1.00 0.00 H new ATOM 564 N SER A 36 -5.134 -11.036 6.717 1.00 0.00 N ATOM 565 CA SER A 36 -4.392 -11.525 7.874 1.00 0.00 C ATOM 566 C SER A 36 -3.248 -12.431 7.416 1.00 0.00 C ATOM 567 O SER A 36 -2.508 -12.993 8.227 1.00 0.00 O ATOM 568 CB SER A 36 -5.338 -12.280 8.810 1.00 0.00 C ATOM 569 OG SER A 36 -6.505 -11.513 9.074 1.00 0.00 O ATOM 0 H SER A 36 -6.035 -11.493 6.578 1.00 0.00 H new ATOM 0 HA SER A 36 -3.966 -10.680 8.415 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.618 -13.233 8.361 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.827 -12.507 9.746 1.00 0.00 H new ATOM 0 HG SER A 36 -7.097 -12.014 9.673 1.00 0.00 H new ATOM 575 N ASP A 37 -3.133 -12.575 6.100 1.00 0.00 N ATOM 576 CA ASP A 37 -2.055 -13.337 5.484 1.00 0.00 C ATOM 577 C ASP A 37 -0.715 -12.629 5.673 1.00 0.00 C ATOM 578 O ASP A 37 0.322 -13.273 5.844 1.00 0.00 O ATOM 579 CB ASP A 37 -2.345 -13.522 3.991 1.00 0.00 C ATOM 580 CG ASP A 37 -1.209 -14.198 3.253 1.00 0.00 C ATOM 581 OD1 ASP A 37 -1.094 -15.439 3.330 1.00 0.00 O ATOM 582 OD2 ASP A 37 -0.433 -13.493 2.580 1.00 0.00 O ATOM 0 H ASP A 37 -3.785 -12.166 5.431 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.997 -14.313 5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.253 -14.114 3.872 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.538 -12.549 3.539 1.00 0.00 H new ATOM 587 N GLY A 38 -0.746 -11.302 5.658 1.00 0.00 N ATOM 588 CA GLY A 38 0.471 -10.538 5.839 1.00 0.00 C ATOM 589 C GLY A 38 0.392 -9.153 5.218 1.00 0.00 C ATOM 590 O GLY A 38 0.441 -8.145 5.925 1.00 0.00 O ATOM 0 H GLY A 38 -1.589 -10.744 5.524 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.680 -10.443 6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.306 -11.082 5.398 1.00 0.00 H new ATOM 594 N TRP A 39 0.263 -9.101 3.900 1.00 0.00 N ATOM 595 CA TRP A 39 0.224 -7.829 3.189 1.00 0.00 C ATOM 596 C TRP A 39 -1.200 -7.465 2.792 1.00 0.00 C ATOM 597 O TRP A 39 -2.090 -8.318 2.790 1.00 0.00 O ATOM 598 CB TRP A 39 1.165 -7.831 1.975 1.00 0.00 C ATOM 599 CG TRP A 39 0.890 -8.874 0.926 1.00 0.00 C ATOM 600 CD1 TRP A 39 0.174 -10.031 1.051 1.00 0.00 C ATOM 601 CD2 TRP A 39 1.366 -8.845 -0.421 1.00 0.00 C ATOM 602 NE1 TRP A 39 0.185 -10.724 -0.136 1.00 0.00 N ATOM 603 CE2 TRP A 39 0.911 -10.012 -1.057 1.00 0.00 C ATOM 604 CE3 TRP A 39 2.137 -7.935 -1.149 1.00 0.00 C ATOM 605 CZ2 TRP A 39 1.207 -10.295 -2.392 1.00 0.00 C ATOM 606 CZ3 TRP A 39 2.428 -8.212 -2.468 1.00 0.00 C ATOM 607 CH2 TRP A 39 1.967 -9.385 -3.079 1.00 0.00 C ATOM 0 H TRP A 39 0.184 -9.923 3.301 1.00 0.00 H new ATOM 0 HA TRP A 39 0.583 -7.059 3.872 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.119 -6.849 1.503 1.00 0.00 H new ATOM 0 HB3 TRP A 39 2.186 -7.965 2.333 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -0.328 -10.354 1.951 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.272 -11.620 -0.304 1.00 0.00 H new ATOM 0 HE3 TRP A 39 2.499 -7.029 -0.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.850 -11.198 -2.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.021 -7.513 -3.039 1.00 0.00 H new ATOM 0 HH2 TRP A 39 2.216 -9.576 -4.112 1.00 0.00 H new ATOM 618 N TRP A 40 -1.410 -6.193 2.481 1.00 0.00 N ATOM 619 CA TRP A 40 -2.749 -5.675 2.265 1.00 0.00 C ATOM 620 C TRP A 40 -3.023 -5.394 0.796 1.00 0.00 C ATOM 621 O TRP A 40 -2.117 -5.413 -0.040 1.00 0.00 O ATOM 622 CB TRP A 40 -2.970 -4.403 3.084 1.00 0.00 C ATOM 623 CG TRP A 40 -3.013 -4.644 4.560 1.00 0.00 C ATOM 624 CD1 TRP A 40 -3.213 -5.837 5.187 1.00 0.00 C ATOM 625 CD2 TRP A 40 -2.877 -3.666 5.592 1.00 0.00 C ATOM 626 NE1 TRP A 40 -3.194 -5.667 6.546 1.00 0.00 N ATOM 627 CE2 TRP A 40 -2.994 -4.343 6.821 1.00 0.00 C ATOM 628 CE3 TRP A 40 -2.663 -2.286 5.600 1.00 0.00 C ATOM 629 CZ2 TRP A 40 -2.907 -3.687 8.040 1.00 0.00 C ATOM 630 CZ3 TRP A 40 -2.580 -1.636 6.814 1.00 0.00 C ATOM 631 CH2 TRP A 40 -2.702 -2.339 8.018 1.00 0.00 C ATOM 0 H TRP A 40 -0.667 -5.502 2.373 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.446 -6.445 2.594 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.172 -3.694 2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -3.905 -3.937 2.772 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.365 -6.781 4.685 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.310 -6.407 7.239 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.564 -1.739 4.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.998 -4.224 8.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.418 -0.568 6.836 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -2.632 -1.801 8.952 1.00 0.00 H new ATOM 642 N ARG A 41 -4.286 -5.119 0.510 1.00 0.00 N ATOM 643 CA ARG A 41 -4.749 -4.853 -0.838 1.00 0.00 C ATOM 644 C ARG A 41 -5.329 -3.440 -0.913 1.00 0.00 C ATOM 645 O ARG A 41 -6.415 -3.166 -0.390 1.00 0.00 O ATOM 646 CB ARG A 41 -5.796 -5.906 -1.212 1.00 0.00 C ATOM 647 CG ARG A 41 -6.288 -5.851 -2.646 1.00 0.00 C ATOM 648 CD ARG A 41 -7.245 -7.000 -2.915 1.00 0.00 C ATOM 649 NE ARG A 41 -7.790 -6.970 -4.266 1.00 0.00 N ATOM 650 CZ ARG A 41 -9.022 -7.365 -4.572 1.00 0.00 C ATOM 651 NH1 ARG A 41 -9.819 -7.860 -3.630 1.00 0.00 N ATOM 652 NH2 ARG A 41 -9.451 -7.289 -5.824 1.00 0.00 N ATOM 0 H ARG A 41 -5.022 -5.074 1.214 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.922 -4.912 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.375 -6.894 -1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.652 -5.795 -0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.788 -4.900 -2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.442 -5.904 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.726 -7.945 -2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.063 -6.962 -2.196 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.193 -6.627 -5.019 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.486 -7.938 -2.669 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.764 -8.162 -3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.836 -6.927 -6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.396 -7.592 -6.058 1.00 0.00 H new ATOM 666 N GLY A 42 -4.591 -2.542 -1.550 1.00 0.00 N ATOM 667 CA GLY A 42 -4.982 -1.149 -1.578 1.00 0.00 C ATOM 668 C GLY A 42 -4.745 -0.506 -2.927 1.00 0.00 C ATOM 669 O GLY A 42 -4.127 -1.103 -3.806 1.00 0.00 O ATOM 0 H GLY A 42 -3.727 -2.755 -2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.038 -1.066 -1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.425 -0.603 -0.816 1.00 0.00 H new ATOM 673 N SER A 43 -5.242 0.712 -3.089 1.00 0.00 N ATOM 674 CA SER A 43 -5.121 1.435 -4.346 1.00 0.00 C ATOM 675 C SER A 43 -4.323 2.724 -4.173 1.00 0.00 C ATOM 676 O SER A 43 -4.386 3.380 -3.127 1.00 0.00 O ATOM 677 CB SER A 43 -6.511 1.739 -4.918 1.00 0.00 C ATOM 678 OG SER A 43 -6.469 2.790 -5.869 1.00 0.00 O ATOM 0 H SER A 43 -5.737 1.223 -2.358 1.00 0.00 H new ATOM 0 HA SER A 43 -4.579 0.801 -5.048 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.916 0.842 -5.385 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.187 2.009 -4.107 1.00 0.00 H new ATOM 0 HG SER A 43 -7.371 2.956 -6.214 1.00 0.00 H new ATOM 684 N TYR A 44 -3.559 3.058 -5.206 1.00 0.00 N ATOM 685 CA TYR A 44 -2.795 4.296 -5.258 1.00 0.00 C ATOM 686 C TYR A 44 -2.676 4.766 -6.707 1.00 0.00 C ATOM 687 O TYR A 44 -2.527 3.945 -7.615 1.00 0.00 O ATOM 688 CB TYR A 44 -1.406 4.092 -4.640 1.00 0.00 C ATOM 689 CG TYR A 44 -0.461 5.257 -4.838 1.00 0.00 C ATOM 690 CD1 TYR A 44 -0.646 6.452 -4.156 1.00 0.00 C ATOM 691 CD2 TYR A 44 0.612 5.159 -5.716 1.00 0.00 C ATOM 692 CE1 TYR A 44 0.208 7.520 -4.348 1.00 0.00 C ATOM 693 CE2 TYR A 44 1.473 6.222 -5.910 1.00 0.00 C ATOM 694 CZ TYR A 44 1.266 7.400 -5.225 1.00 0.00 C ATOM 695 OH TYR A 44 2.110 8.466 -5.426 1.00 0.00 O ATOM 0 H TYR A 44 -3.452 2.474 -6.035 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.314 5.061 -4.681 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.520 3.909 -3.572 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.957 3.197 -5.071 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.470 6.548 -3.465 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.775 4.237 -6.255 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.048 8.445 -3.814 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.303 6.130 -6.594 1.00 0.00 H new ATOM 0 HH TYR A 44 2.803 8.217 -6.072 1.00 0.00 H new ATOM 705 N ASN A 45 -2.758 6.085 -6.913 1.00 0.00 N ATOM 706 CA ASN A 45 -2.688 6.686 -8.250 1.00 0.00 C ATOM 707 C ASN A 45 -3.896 6.289 -9.091 1.00 0.00 C ATOM 708 O ASN A 45 -4.900 7.005 -9.144 1.00 0.00 O ATOM 709 CB ASN A 45 -1.379 6.297 -8.965 1.00 0.00 C ATOM 710 CG ASN A 45 -1.285 6.860 -10.374 1.00 0.00 C ATOM 711 OD1 ASN A 45 -1.798 7.940 -10.664 1.00 0.00 O ATOM 712 ND2 ASN A 45 -0.635 6.124 -11.265 1.00 0.00 N ATOM 0 H ASN A 45 -2.874 6.764 -6.161 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.699 7.769 -8.127 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.531 6.653 -8.380 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.303 5.210 -9.007 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.547 6.448 -12.228 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.223 5.233 -10.987 1.00 0.00 H new ATOM 719 N GLY A 46 -3.783 5.147 -9.728 1.00 0.00 N ATOM 720 CA GLY A 46 -4.863 4.600 -10.523 1.00 0.00 C ATOM 721 C GLY A 46 -4.771 3.094 -10.578 1.00 0.00 C ATOM 722 O GLY A 46 -5.368 2.447 -11.436 1.00 0.00 O ATOM 0 H GLY A 46 -2.942 4.570 -9.711 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.822 4.896 -10.097 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.823 5.010 -11.532 1.00 0.00 H new ATOM 726 N GLN A 47 -4.009 2.538 -9.647 1.00 0.00 N ATOM 727 CA GLN A 47 -3.747 1.112 -9.606 1.00 0.00 C ATOM 728 C GLN A 47 -4.107 0.561 -8.236 1.00 0.00 C ATOM 729 O GLN A 47 -3.730 1.131 -7.214 1.00 0.00 O ATOM 730 CB GLN A 47 -2.270 0.849 -9.897 1.00 0.00 C ATOM 731 CG GLN A 47 -1.918 -0.624 -10.004 1.00 0.00 C ATOM 732 CD GLN A 47 -2.313 -1.230 -11.333 1.00 0.00 C ATOM 733 OE1 GLN A 47 -1.555 -1.180 -12.299 1.00 0.00 O ATOM 734 NE2 GLN A 47 -3.492 -1.826 -11.393 1.00 0.00 N ATOM 0 H GLN A 47 -3.556 3.065 -8.900 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.355 0.615 -10.362 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -1.999 1.346 -10.828 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -1.668 1.300 -9.108 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.845 -0.747 -9.859 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -2.413 -1.170 -9.200 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.095 -1.848 -10.571 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.798 -2.264 -12.262 1.00 0.00 H new ATOM 743 N VAL A 48 -4.857 -0.525 -8.214 1.00 0.00 N ATOM 744 CA VAL A 48 -5.124 -1.226 -6.977 1.00 0.00 C ATOM 745 C VAL A 48 -4.307 -2.507 -6.966 1.00 0.00 C ATOM 746 O VAL A 48 -3.900 -2.993 -8.024 1.00 0.00 O ATOM 747 CB VAL A 48 -6.624 -1.575 -6.817 1.00 0.00 C ATOM 748 CG1 VAL A 48 -6.977 -2.835 -7.598 1.00 0.00 C ATOM 749 CG2 VAL A 48 -6.992 -1.729 -5.347 1.00 0.00 C ATOM 0 H VAL A 48 -5.291 -0.939 -9.039 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.849 -0.575 -6.147 1.00 0.00 H new ATOM 0 HB VAL A 48 -7.206 -0.750 -7.227 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.036 -3.058 -7.469 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -6.765 -2.679 -8.656 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.382 -3.671 -7.229 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.051 -1.974 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -6.397 -2.528 -4.905 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.792 -0.795 -4.822 1.00 0.00 H new ATOM 759 N GLY A 49 -4.044 -3.043 -5.796 1.00 0.00 N ATOM 760 CA GLY A 49 -3.387 -4.321 -5.727 1.00 0.00 C ATOM 761 C GLY A 49 -2.729 -4.567 -4.395 1.00 0.00 C ATOM 762 O GLY A 49 -3.153 -4.021 -3.379 1.00 0.00 O ATOM 0 H GLY A 49 -4.271 -2.621 -4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.115 -5.109 -5.919 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.636 -4.382 -6.515 1.00 0.00 H new ATOM 766 N TRP A 50 -1.690 -5.377 -4.399 1.00 0.00 N ATOM 767 CA TRP A 50 -1.075 -5.837 -3.167 1.00 0.00 C ATOM 768 C TRP A 50 0.182 -5.052 -2.832 1.00 0.00 C ATOM 769 O TRP A 50 1.014 -4.782 -3.700 1.00 0.00 O ATOM 770 CB TRP A 50 -0.737 -7.318 -3.285 1.00 0.00 C ATOM 771 CG TRP A 50 -1.916 -8.167 -3.647 1.00 0.00 C ATOM 772 CD1 TRP A 50 -2.336 -8.498 -4.904 1.00 0.00 C ATOM 773 CD2 TRP A 50 -2.836 -8.785 -2.740 1.00 0.00 C ATOM 774 NE1 TRP A 50 -3.459 -9.287 -4.832 1.00 0.00 N ATOM 775 CE2 TRP A 50 -3.786 -9.476 -3.515 1.00 0.00 C ATOM 776 CE3 TRP A 50 -2.948 -8.824 -1.347 1.00 0.00 C ATOM 777 CZ2 TRP A 50 -4.833 -10.195 -2.942 1.00 0.00 C ATOM 778 CZ3 TRP A 50 -3.986 -9.537 -0.781 1.00 0.00 C ATOM 779 CH2 TRP A 50 -4.918 -10.215 -1.579 1.00 0.00 C ATOM 0 H TRP A 50 -1.250 -5.733 -5.247 1.00 0.00 H new ATOM 0 HA TRP A 50 -1.790 -5.679 -2.360 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.040 -7.447 -4.038 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.324 -7.666 -2.338 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -1.856 -8.186 -5.820 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -3.967 -9.670 -5.630 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.234 -8.305 -0.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -5.552 -10.718 -3.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.082 -9.573 0.294 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -5.719 -10.764 -1.107 1.00 0.00 H new ATOM 790 N PHE A 51 0.309 -4.690 -1.564 1.00 0.00 N ATOM 791 CA PHE A 51 1.514 -4.052 -1.069 1.00 0.00 C ATOM 792 C PHE A 51 1.792 -4.519 0.356 1.00 0.00 C ATOM 793 O PHE A 51 0.863 -4.828 1.111 1.00 0.00 O ATOM 794 CB PHE A 51 1.398 -2.516 -1.126 1.00 0.00 C ATOM 795 CG PHE A 51 0.401 -1.918 -0.161 1.00 0.00 C ATOM 796 CD1 PHE A 51 0.749 -1.699 1.163 1.00 0.00 C ATOM 797 CD2 PHE A 51 -0.880 -1.580 -0.570 1.00 0.00 C ATOM 798 CE1 PHE A 51 -0.154 -1.158 2.055 1.00 0.00 C ATOM 799 CE2 PHE A 51 -1.788 -1.038 0.321 1.00 0.00 C ATOM 800 CZ PHE A 51 -1.422 -0.827 1.635 1.00 0.00 C ATOM 0 H PHE A 51 -0.414 -4.829 -0.858 1.00 0.00 H new ATOM 0 HA PHE A 51 2.347 -4.340 -1.709 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.379 -2.084 -0.927 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.121 -2.224 -2.139 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.742 -1.956 1.501 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -1.172 -1.742 -1.597 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.134 -0.994 3.083 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.783 -0.780 -0.011 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.129 -0.403 2.332 1.00 0.00 H new ATOM 810 N PRO A 52 3.070 -4.606 0.743 1.00 0.00 N ATOM 811 CA PRO A 52 3.454 -5.010 2.093 1.00 0.00 C ATOM 812 C PRO A 52 3.022 -3.988 3.141 1.00 0.00 C ATOM 813 O PRO A 52 3.362 -2.807 3.053 1.00 0.00 O ATOM 814 CB PRO A 52 4.986 -5.101 2.034 1.00 0.00 C ATOM 815 CG PRO A 52 5.327 -5.106 0.582 1.00 0.00 C ATOM 816 CD PRO A 52 4.237 -4.334 -0.102 1.00 0.00 C ATOM 0 HA PRO A 52 2.977 -5.946 2.384 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.450 -4.256 2.543 1.00 0.00 H new ATOM 0 HB3 PRO A 52 5.345 -6.006 2.525 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.299 -4.645 0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 52 5.384 -6.125 0.198 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.463 -3.269 -0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 52 4.083 -4.673 -1.127 1.00 0.00 H new ATOM 824 N SER A 53 2.288 -4.459 4.144 1.00 0.00 N ATOM 825 CA SER A 53 1.775 -3.602 5.208 1.00 0.00 C ATOM 826 C SER A 53 2.910 -3.032 6.058 1.00 0.00 C ATOM 827 O SER A 53 2.712 -2.108 6.845 1.00 0.00 O ATOM 828 CB SER A 53 0.809 -4.404 6.080 1.00 0.00 C ATOM 829 OG SER A 53 1.389 -5.644 6.460 1.00 0.00 O ATOM 0 H SER A 53 2.033 -5.442 4.242 1.00 0.00 H new ATOM 0 HA SER A 53 1.249 -2.761 4.756 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.551 -3.829 6.970 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.118 -4.582 5.536 1.00 0.00 H new ATOM 0 HG SER A 53 0.831 -6.380 6.133 1.00 0.00 H new ATOM 835 N ASN A 54 4.102 -3.583 5.873 1.00 0.00 N ATOM 836 CA ASN A 54 5.288 -3.156 6.607 1.00 0.00 C ATOM 837 C ASN A 54 5.636 -1.702 6.279 1.00 0.00 C ATOM 838 O ASN A 54 6.185 -0.980 7.110 1.00 0.00 O ATOM 839 CB ASN A 54 6.469 -4.062 6.229 1.00 0.00 C ATOM 840 CG ASN A 54 7.630 -3.995 7.210 1.00 0.00 C ATOM 841 OD1 ASN A 54 7.811 -3.013 7.930 1.00 0.00 O ATOM 842 ND2 ASN A 54 8.446 -5.039 7.224 1.00 0.00 N ATOM 0 H ASN A 54 4.275 -4.339 5.210 1.00 0.00 H new ATOM 0 HA ASN A 54 5.085 -3.231 7.675 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.119 -5.092 6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.826 -3.784 5.238 1.00 0.00 H new ATOM 0 HD21 ASN A 54 9.255 -5.046 7.845 1.00 0.00 H new ATOM 0 HD22 ASN A 54 8.265 -5.836 6.614 1.00 0.00 H new ATOM 849 N TYR A 55 5.289 -1.268 5.072 1.00 0.00 N ATOM 850 CA TYR A 55 5.744 0.026 4.570 1.00 0.00 C ATOM 851 C TYR A 55 4.637 1.081 4.572 1.00 0.00 C ATOM 852 O TYR A 55 4.707 2.048 3.810 1.00 0.00 O ATOM 853 CB TYR A 55 6.292 -0.123 3.148 1.00 0.00 C ATOM 854 CG TYR A 55 7.423 -1.121 3.017 1.00 0.00 C ATOM 855 CD1 TYR A 55 8.696 -0.831 3.494 1.00 0.00 C ATOM 856 CD2 TYR A 55 7.217 -2.350 2.408 1.00 0.00 C ATOM 857 CE1 TYR A 55 9.729 -1.742 3.366 1.00 0.00 C ATOM 858 CE2 TYR A 55 8.244 -3.264 2.275 1.00 0.00 C ATOM 859 CZ TYR A 55 9.498 -2.956 2.756 1.00 0.00 C ATOM 860 OH TYR A 55 10.523 -3.866 2.623 1.00 0.00 O ATOM 0 H TYR A 55 4.697 -1.789 4.425 1.00 0.00 H new ATOM 0 HA TYR A 55 6.529 0.366 5.246 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.479 -0.424 2.488 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.640 0.850 2.802 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.881 0.120 3.972 1.00 0.00 H new ATOM 0 HD2 TYR A 55 6.236 -2.597 2.031 1.00 0.00 H new ATOM 0 HE1 TYR A 55 10.713 -1.503 3.743 1.00 0.00 H new ATOM 0 HE2 TYR A 55 8.065 -4.215 1.796 1.00 0.00 H new ATOM 0 HH TYR A 55 10.190 -4.670 2.172 1.00 0.00 H new ATOM 870 N VAL A 56 3.634 0.926 5.429 1.00 0.00 N ATOM 871 CA VAL A 56 2.554 1.905 5.483 1.00 0.00 C ATOM 872 C VAL A 56 2.226 2.349 6.907 1.00 0.00 C ATOM 873 O VAL A 56 2.393 1.601 7.873 1.00 0.00 O ATOM 874 CB VAL A 56 1.268 1.409 4.792 1.00 0.00 C ATOM 875 CG1 VAL A 56 1.459 1.365 3.284 1.00 0.00 C ATOM 876 CG2 VAL A 56 0.845 0.049 5.325 1.00 0.00 C ATOM 0 H VAL A 56 3.545 0.149 6.084 1.00 0.00 H new ATOM 0 HA VAL A 56 2.933 2.767 4.934 1.00 0.00 H new ATOM 0 HB VAL A 56 0.469 2.115 5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.542 1.013 2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.695 2.364 2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 56 2.277 0.686 3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.065 -0.274 4.818 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.638 -0.676 5.143 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.658 0.120 6.396 1.00 0.00 H new ATOM 886 N THR A 57 1.764 3.588 6.996 1.00 0.00 N ATOM 887 CA THR A 57 1.372 4.221 8.245 1.00 0.00 C ATOM 888 C THR A 57 -0.024 4.827 8.103 1.00 0.00 C ATOM 889 O THR A 57 -0.195 5.846 7.444 1.00 0.00 O ATOM 890 CB THR A 57 2.386 5.324 8.618 1.00 0.00 C ATOM 891 OG1 THR A 57 3.600 4.728 9.068 1.00 0.00 O ATOM 892 CG2 THR A 57 1.840 6.270 9.676 1.00 0.00 C ATOM 0 H THR A 57 1.649 4.194 6.183 1.00 0.00 H new ATOM 0 HA THR A 57 1.358 3.470 9.035 1.00 0.00 H new ATOM 0 HB THR A 57 2.577 5.917 7.724 1.00 0.00 H new ATOM 0 HG1 THR A 57 4.144 5.401 9.529 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.588 7.029 9.906 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.937 6.752 9.302 1.00 0.00 H new ATOM 0 HG23 THR A 57 1.603 5.708 10.579 1.00 0.00 H new ATOM 900 N GLU A 58 -1.022 4.198 8.706 1.00 0.00 N ATOM 901 CA GLU A 58 -2.404 4.642 8.544 1.00 0.00 C ATOM 902 C GLU A 58 -2.632 6.028 9.147 1.00 0.00 C ATOM 903 O GLU A 58 -2.775 7.015 8.426 1.00 0.00 O ATOM 904 CB GLU A 58 -3.365 3.631 9.163 1.00 0.00 C ATOM 905 CG GLU A 58 -3.276 2.254 8.529 1.00 0.00 C ATOM 906 CD GLU A 58 -4.352 1.313 9.018 1.00 0.00 C ATOM 907 OE1 GLU A 58 -4.160 0.676 10.074 1.00 0.00 O ATOM 908 OE2 GLU A 58 -5.394 1.196 8.342 1.00 0.00 O ATOM 0 H GLU A 58 -0.905 3.383 9.309 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.600 4.712 7.474 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.156 3.547 10.229 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -4.385 4.003 9.066 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.351 2.352 7.446 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -2.298 1.823 8.743 1.00 0.00 H new ATOM 915 N GLU A 59 -2.660 6.102 10.469 1.00 0.00 N ATOM 916 CA GLU A 59 -2.914 7.362 11.158 1.00 0.00 C ATOM 917 C GLU A 59 -1.916 7.538 12.302 1.00 0.00 C ATOM 918 O GLU A 59 -2.239 8.066 13.366 1.00 0.00 O ATOM 919 CB GLU A 59 -4.362 7.386 11.670 1.00 0.00 C ATOM 920 CG GLU A 59 -4.828 8.745 12.179 1.00 0.00 C ATOM 921 CD GLU A 59 -4.705 9.836 11.136 1.00 0.00 C ATOM 922 OE1 GLU A 59 -5.560 9.891 10.223 1.00 0.00 O ATOM 923 OE2 GLU A 59 -3.762 10.646 11.224 1.00 0.00 O ATOM 0 H GLU A 59 -2.510 5.305 11.088 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.783 8.194 10.466 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -5.024 7.067 10.865 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -4.462 6.657 12.474 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -5.867 8.671 12.500 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.242 9.020 13.056 1.00 0.00 H new ATOM 930 N GLY A 60 -0.698 7.077 12.075 1.00 0.00 N ATOM 931 CA GLY A 60 0.355 7.246 13.055 1.00 0.00 C ATOM 932 C GLY A 60 1.088 5.955 13.347 1.00 0.00 C ATOM 933 O GLY A 60 0.470 4.945 13.688 1.00 0.00 O ATOM 0 H GLY A 60 -0.417 6.586 11.226 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.066 7.990 12.695 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.072 7.634 13.979 1.00 0.00 H new ATOM 937 N ASP A 61 2.405 5.986 13.208 1.00 0.00 N ATOM 938 CA ASP A 61 3.235 4.834 13.513 1.00 0.00 C ATOM 939 C ASP A 61 4.319 5.240 14.490 1.00 0.00 C ATOM 940 O ASP A 61 4.674 4.422 15.357 1.00 0.00 O ATOM 941 CB ASP A 61 3.868 4.236 12.252 1.00 0.00 C ATOM 942 CG ASP A 61 5.073 5.013 11.763 1.00 0.00 C ATOM 943 OD1 ASP A 61 4.891 5.996 11.013 1.00 0.00 O ATOM 944 OD2 ASP A 61 6.213 4.625 12.103 1.00 0.00 O ATOM 0 H ASP A 61 2.923 6.803 12.884 1.00 0.00 H new ATOM 0 HA ASP A 61 2.599 4.068 13.956 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.165 3.207 12.455 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.120 4.201 11.460 1.00 0.00 H new TER 949 ASP A 61