USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 475 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 2 SER OG : rot -2:sc= 0.87 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= -1.22 (180deg=-1.23) USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= -0.131 (180deg=-1.48!) USER MOD Single : A 13 ASN : amide:sc= -1.65! C(o=-1.7!,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 121:sc= 0.796 USER MOD Single : A 36 GLN : amide:sc= -10.2! C(o=-10!,f=-12!) USER MOD Single : A 41 LYS NZ :NH3+ 162:sc= -0.0413 (180deg=-0.403) USER MOD Single : A 51 ASN :FLIP amide:sc= -2.55! C(o=-14!,f=-2.6!) USER MOD Single : A 55 ASN : amide:sc= -5.87! C(o=-5.9!,f=-6.3!) USER MOD Single : A 60 THR OG1 : rot -54:sc= 0.999 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 CYS SG : rot -81:sc= 0.181 USER MOD ----------------------------------------------------------------- ATOM 11 N SER A 2 -8.427 -9.706 1.828 1.00 0.00 N ATOM 12 CA SER A 2 -8.664 -8.475 2.632 1.00 0.00 C ATOM 13 C SER A 2 -7.747 -7.362 2.138 1.00 0.00 C ATOM 14 O SER A 2 -7.397 -6.465 2.879 1.00 0.00 O ATOM 15 CB SER A 2 -8.355 -8.754 4.106 1.00 0.00 C ATOM 16 OG SER A 2 -8.049 -10.133 4.267 1.00 0.00 O ATOM 0 HA SER A 2 -9.706 -8.173 2.525 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.516 -8.142 4.436 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.210 -8.484 4.726 1.00 0.00 H new ATOM 0 HG SER A 2 -8.140 -10.591 3.405 1.00 0.00 H new ATOM 22 N ALA A 3 -7.345 -7.403 0.905 1.00 0.00 N ATOM 23 CA ALA A 3 -6.443 -6.338 0.405 1.00 0.00 C ATOM 24 C ALA A 3 -7.244 -5.067 0.145 1.00 0.00 C ATOM 25 O ALA A 3 -6.767 -3.966 0.346 1.00 0.00 O ATOM 26 CB ALA A 3 -5.784 -6.791 -0.891 1.00 0.00 C ATOM 0 H ALA A 3 -7.599 -8.121 0.226 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.676 -6.139 1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.122 -6.006 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.207 -7.697 -0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.552 -6.994 -1.638 1.00 0.00 H new ATOM 32 N LYS A 4 -8.467 -5.204 -0.279 1.00 0.00 N ATOM 33 CA LYS A 4 -9.296 -3.997 -0.526 1.00 0.00 C ATOM 34 C LYS A 4 -9.825 -3.515 0.823 1.00 0.00 C ATOM 35 O LYS A 4 -9.909 -2.332 1.087 1.00 0.00 O ATOM 36 CB LYS A 4 -10.452 -4.348 -1.471 1.00 0.00 C ATOM 37 CG LYS A 4 -11.509 -3.233 -1.441 1.00 0.00 C ATOM 38 CD LYS A 4 -12.200 -3.130 -2.810 1.00 0.00 C ATOM 39 CE LYS A 4 -11.380 -2.230 -3.744 1.00 0.00 C ATOM 40 NZ LYS A 4 -12.125 -2.031 -5.019 1.00 0.00 N ATOM 0 H LYS A 4 -8.926 -6.096 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.708 -3.209 -0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.077 -4.478 -2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.902 -5.295 -1.174 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.247 -3.440 -0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.040 -2.282 -1.188 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.307 -4.122 -3.248 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.205 -2.725 -2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.191 -1.269 -3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.409 -2.683 -3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.571 -1.421 -5.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.284 -2.952 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.041 -1.581 -4.819 1.00 0.00 H new ATOM 54 N ARG A 5 -10.159 -4.434 1.686 1.00 0.00 N ATOM 55 CA ARG A 5 -10.658 -4.056 3.036 1.00 0.00 C ATOM 56 C ARG A 5 -9.579 -3.247 3.750 1.00 0.00 C ATOM 57 O ARG A 5 -9.820 -2.171 4.262 1.00 0.00 O ATOM 58 CB ARG A 5 -10.919 -5.324 3.840 1.00 0.00 C ATOM 59 CG ARG A 5 -11.742 -4.981 5.085 1.00 0.00 C ATOM 60 CD ARG A 5 -12.092 -6.264 5.842 1.00 0.00 C ATOM 61 NE ARG A 5 -10.908 -6.723 6.619 1.00 0.00 N ATOM 62 CZ ARG A 5 -11.056 -7.598 7.576 1.00 0.00 C ATOM 63 NH1 ARG A 5 -12.242 -8.063 7.857 1.00 0.00 N ATOM 64 NH2 ARG A 5 -10.017 -8.007 8.252 1.00 0.00 N ATOM 0 H ARG A 5 -10.107 -5.438 1.512 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.574 -3.472 2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.452 -6.052 3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.974 -5.783 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.178 -4.308 5.731 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.653 -4.457 4.797 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.933 -6.085 6.512 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.403 -7.039 5.141 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.982 -6.354 6.404 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.054 -7.743 7.329 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.358 -8.747 8.605 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.090 -7.643 8.032 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.132 -8.691 9.000 1.00 0.00 H new ATOM 78 N VAL A 6 -8.387 -3.772 3.786 1.00 0.00 N ATOM 79 CA VAL A 6 -7.279 -3.058 4.464 1.00 0.00 C ATOM 80 C VAL A 6 -7.102 -1.700 3.778 1.00 0.00 C ATOM 81 O VAL A 6 -6.919 -0.683 4.417 1.00 0.00 O ATOM 82 CB VAL A 6 -6.002 -3.923 4.350 1.00 0.00 C ATOM 83 CG1 VAL A 6 -5.086 -3.409 3.240 1.00 0.00 C ATOM 84 CG2 VAL A 6 -5.249 -3.929 5.689 1.00 0.00 C ATOM 0 H VAL A 6 -8.135 -4.669 3.372 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.488 -2.891 5.521 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.303 -4.940 4.100 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.196 -4.036 3.183 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.615 -3.442 2.287 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.793 -2.382 3.457 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.351 -4.541 5.599 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.968 -2.909 5.953 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.892 -4.341 6.466 1.00 0.00 H new ATOM 94 N PHE A 7 -7.176 -1.688 2.477 1.00 0.00 N ATOM 95 CA PHE A 7 -7.035 -0.400 1.744 1.00 0.00 C ATOM 96 C PHE A 7 -8.145 0.551 2.212 1.00 0.00 C ATOM 97 O PHE A 7 -7.894 1.693 2.536 1.00 0.00 O ATOM 98 CB PHE A 7 -7.127 -0.643 0.230 1.00 0.00 C ATOM 99 CG PHE A 7 -7.364 0.651 -0.536 1.00 0.00 C ATOM 100 CD1 PHE A 7 -7.201 1.910 0.069 1.00 0.00 C ATOM 101 CD2 PHE A 7 -7.765 0.588 -1.875 1.00 0.00 C ATOM 102 CE1 PHE A 7 -7.442 3.075 -0.658 1.00 0.00 C ATOM 103 CE2 PHE A 7 -8.010 1.762 -2.588 1.00 0.00 C ATOM 104 CZ PHE A 7 -7.849 3.002 -1.976 1.00 0.00 C ATOM 0 H PHE A 7 -7.327 -2.510 1.892 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.063 0.047 1.952 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.206 -1.109 -0.120 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.937 -1.342 0.022 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.888 1.975 1.101 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.885 -0.371 -2.357 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.310 4.039 -0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.326 1.709 -3.619 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.042 3.907 -2.532 1.00 0.00 H new ATOM 114 N GLU A 8 -9.365 0.101 2.283 1.00 0.00 N ATOM 115 CA GLU A 8 -10.442 1.019 2.751 1.00 0.00 C ATOM 116 C GLU A 8 -9.979 1.690 4.044 1.00 0.00 C ATOM 117 O GLU A 8 -10.011 2.893 4.181 1.00 0.00 O ATOM 118 CB GLU A 8 -11.722 0.224 3.014 1.00 0.00 C ATOM 119 CG GLU A 8 -12.353 -0.185 1.681 1.00 0.00 C ATOM 120 CD GLU A 8 -13.517 -1.144 1.942 1.00 0.00 C ATOM 121 OE1 GLU A 8 -13.987 -1.181 3.067 1.00 0.00 O ATOM 122 OE2 GLU A 8 -13.918 -1.823 1.011 1.00 0.00 O ATOM 0 H GLU A 8 -9.662 -0.845 2.042 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.646 1.772 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.497 -0.661 3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -12.424 0.826 3.591 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.707 0.697 1.148 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.608 -0.664 1.045 1.00 0.00 H new ATOM 129 N LYS A 9 -9.551 0.915 4.994 1.00 0.00 N ATOM 130 CA LYS A 9 -9.086 1.501 6.282 1.00 0.00 C ATOM 131 C LYS A 9 -7.992 2.541 6.007 1.00 0.00 C ATOM 132 O LYS A 9 -7.893 3.542 6.688 1.00 0.00 O ATOM 133 CB LYS A 9 -8.529 0.384 7.174 1.00 0.00 C ATOM 134 CG LYS A 9 -9.551 0.029 8.263 1.00 0.00 C ATOM 135 CD LYS A 9 -10.839 -0.510 7.622 1.00 0.00 C ATOM 136 CE LYS A 9 -10.804 -2.039 7.591 1.00 0.00 C ATOM 137 NZ LYS A 9 -9.486 -2.499 7.067 1.00 0.00 N ATOM 0 H LYS A 9 -9.502 -0.102 4.937 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.921 1.986 6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.305 -0.497 6.572 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.593 0.704 7.632 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.131 -0.717 8.937 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.776 0.911 8.863 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.707 -0.169 8.186 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.943 -0.119 6.610 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.967 -2.437 8.593 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.609 -2.419 6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.477 -3.538 7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.333 -2.103 6.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.728 -2.178 7.703 1.00 0.00 H new ATOM 151 N PHE A 10 -7.164 2.309 5.023 1.00 0.00 N ATOM 152 CA PHE A 10 -6.076 3.279 4.720 1.00 0.00 C ATOM 153 C PHE A 10 -6.550 4.324 3.727 1.00 0.00 C ATOM 154 O PHE A 10 -5.947 5.372 3.621 1.00 0.00 O ATOM 155 CB PHE A 10 -4.885 2.525 4.156 1.00 0.00 C ATOM 156 CG PHE A 10 -4.586 1.336 5.046 1.00 0.00 C ATOM 157 CD1 PHE A 10 -4.601 1.484 6.442 1.00 0.00 C ATOM 158 CD2 PHE A 10 -4.278 0.091 4.481 1.00 0.00 C ATOM 159 CE1 PHE A 10 -4.313 0.393 7.267 1.00 0.00 C ATOM 160 CE2 PHE A 10 -3.988 -1.000 5.314 1.00 0.00 C ATOM 161 CZ PHE A 10 -4.006 -0.848 6.703 1.00 0.00 C ATOM 0 H PHE A 10 -7.196 1.489 4.417 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.787 3.792 5.638 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.098 2.191 3.141 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.016 3.181 4.100 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.836 2.443 6.880 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.264 -0.028 3.408 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.328 0.509 8.341 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.750 -1.960 4.880 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.782 -1.690 7.341 1.00 0.00 H new ATOM 171 N ASP A 11 -7.611 4.089 3.003 1.00 0.00 N ATOM 172 CA ASP A 11 -8.068 5.137 2.052 1.00 0.00 C ATOM 173 C ASP A 11 -8.172 6.449 2.817 1.00 0.00 C ATOM 174 O ASP A 11 -9.231 6.914 3.186 1.00 0.00 O ATOM 175 CB ASP A 11 -9.420 4.755 1.439 1.00 0.00 C ATOM 176 CG ASP A 11 -10.520 4.816 2.502 1.00 0.00 C ATOM 177 OD1 ASP A 11 -10.192 5.017 3.659 1.00 0.00 O ATOM 178 OD2 ASP A 11 -11.675 4.662 2.140 1.00 0.00 O ATOM 0 H ASP A 11 -8.169 3.236 3.028 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.357 5.239 1.232 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.659 5.432 0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.366 3.751 1.019 1.00 0.00 H new ATOM 183 N LYS A 12 -7.048 7.039 3.037 1.00 0.00 N ATOM 184 CA LYS A 12 -6.974 8.324 3.761 1.00 0.00 C ATOM 185 C LYS A 12 -7.297 9.444 2.777 1.00 0.00 C ATOM 186 O LYS A 12 -7.522 10.579 3.146 1.00 0.00 O ATOM 187 CB LYS A 12 -5.553 8.442 4.304 1.00 0.00 C ATOM 188 CG LYS A 12 -4.895 9.751 3.872 1.00 0.00 C ATOM 189 CD LYS A 12 -3.499 9.813 4.492 1.00 0.00 C ATOM 190 CE LYS A 12 -2.520 10.471 3.513 1.00 0.00 C ATOM 191 NZ LYS A 12 -3.193 11.606 2.821 1.00 0.00 N ATOM 0 H LYS A 12 -6.145 6.673 2.736 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.683 8.386 4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.573 8.385 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.957 7.600 3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.831 9.803 2.785 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.493 10.602 4.197 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.530 10.379 5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.157 8.808 4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.640 10.828 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.174 9.740 2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.482 12.308 2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.691 11.253 1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.876 12.050 3.467 1.00 0.00 H new ATOM 205 N ASN A 13 -7.362 9.099 1.527 1.00 0.00 N ATOM 206 CA ASN A 13 -7.718 10.090 0.469 1.00 0.00 C ATOM 207 C ASN A 13 -9.018 9.634 -0.215 1.00 0.00 C ATOM 208 O ASN A 13 -9.375 10.117 -1.271 1.00 0.00 O ATOM 209 CB ASN A 13 -6.582 10.173 -0.557 1.00 0.00 C ATOM 210 CG ASN A 13 -5.987 8.782 -0.793 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.894 7.983 0.117 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.572 8.460 -1.986 1.00 0.00 N ATOM 0 H ASN A 13 -7.181 8.156 1.183 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.864 11.076 0.910 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.958 10.581 -1.495 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.808 10.853 -0.201 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.170 7.538 -2.154 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.650 9.130 -2.751 1.00 0.00 H new ATOM 219 N LYS A 14 -9.719 8.702 0.395 1.00 0.00 N ATOM 220 CA LYS A 14 -11.002 8.186 -0.193 1.00 0.00 C ATOM 221 C LYS A 14 -10.948 8.389 -1.706 1.00 0.00 C ATOM 222 O LYS A 14 -11.818 8.983 -2.314 1.00 0.00 O ATOM 223 CB LYS A 14 -12.190 8.952 0.393 1.00 0.00 C ATOM 224 CG LYS A 14 -11.965 9.195 1.895 1.00 0.00 C ATOM 225 CD LYS A 14 -11.465 10.627 2.125 1.00 0.00 C ATOM 226 CE LYS A 14 -12.580 11.634 1.803 1.00 0.00 C ATOM 227 NZ LYS A 14 -12.538 12.749 2.790 1.00 0.00 N ATOM 0 H LYS A 14 -9.455 8.274 1.282 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.124 7.128 0.041 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.311 9.904 -0.124 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.109 8.387 0.241 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.894 9.033 2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.239 8.481 2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.144 10.747 3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.596 10.822 1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.454 12.023 0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.551 11.141 1.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.292 13.432 2.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.678 12.370 3.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.615 13.224 2.738 1.00 0.00 H new ATOM 241 N ASP A 15 -9.882 7.931 -2.285 1.00 0.00 N ATOM 242 CA ASP A 15 -9.675 8.117 -3.737 1.00 0.00 C ATOM 243 C ASP A 15 -9.731 6.787 -4.467 1.00 0.00 C ATOM 244 O ASP A 15 -10.030 6.753 -5.643 1.00 0.00 O ATOM 245 CB ASP A 15 -8.307 8.773 -3.973 1.00 0.00 C ATOM 246 CG ASP A 15 -8.485 10.281 -4.189 1.00 0.00 C ATOM 247 OD1 ASP A 15 -8.457 11.009 -3.211 1.00 0.00 O ATOM 248 OD2 ASP A 15 -8.648 10.679 -5.331 1.00 0.00 O ATOM 0 H ASP A 15 -9.135 7.428 -1.806 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.469 8.756 -4.124 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.655 8.593 -3.118 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.824 8.326 -4.842 1.00 0.00 H new ATOM 253 N GLY A 16 -9.398 5.689 -3.838 1.00 0.00 N ATOM 254 CA GLY A 16 -9.393 4.412 -4.593 1.00 0.00 C ATOM 255 C GLY A 16 -7.950 4.174 -4.955 1.00 0.00 C ATOM 256 O GLY A 16 -7.613 3.311 -5.739 1.00 0.00 O ATOM 0 H GLY A 16 -9.135 5.626 -2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.787 3.595 -3.988 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.017 4.479 -5.484 1.00 0.00 H new ATOM 260 N LYS A 17 -7.096 4.938 -4.326 1.00 0.00 N ATOM 261 CA LYS A 17 -5.648 4.803 -4.532 1.00 0.00 C ATOM 262 C LYS A 17 -4.909 5.253 -3.291 1.00 0.00 C ATOM 263 O LYS A 17 -5.312 6.155 -2.584 1.00 0.00 O ATOM 264 CB LYS A 17 -5.160 5.650 -5.684 1.00 0.00 C ATOM 265 CG LYS A 17 -5.904 5.308 -6.984 1.00 0.00 C ATOM 266 CD LYS A 17 -7.082 6.270 -7.171 1.00 0.00 C ATOM 267 CE LYS A 17 -6.564 7.614 -7.693 1.00 0.00 C ATOM 268 NZ LYS A 17 -6.567 7.602 -9.183 1.00 0.00 N ATOM 0 H LYS A 17 -7.362 5.666 -3.663 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.455 3.753 -4.751 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.302 6.705 -5.448 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.090 5.496 -5.824 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.225 5.380 -7.833 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.263 4.280 -6.949 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.802 5.848 -7.872 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.604 6.412 -6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.191 8.426 -7.324 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.555 7.796 -7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.215 8.514 -9.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.952 6.837 -9.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.536 7.447 -9.527 1.00 0.00 H new ATOM 282 N LEU A 18 -3.811 4.626 -3.053 1.00 0.00 N ATOM 283 CA LEU A 18 -2.967 4.967 -1.893 1.00 0.00 C ATOM 284 C LEU A 18 -1.646 5.499 -2.351 1.00 0.00 C ATOM 285 O LEU A 18 -1.180 5.212 -3.420 1.00 0.00 O ATOM 286 CB LEU A 18 -2.696 3.754 -1.082 1.00 0.00 C ATOM 287 CG LEU A 18 -3.503 3.807 0.184 1.00 0.00 C ATOM 288 CD1 LEU A 18 -4.977 3.707 -0.105 1.00 0.00 C ATOM 289 CD2 LEU A 18 -3.062 2.651 1.043 1.00 0.00 C ATOM 0 H LEU A 18 -3.450 3.867 -3.631 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.499 5.714 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.950 2.859 -1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.634 3.691 -0.846 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.340 4.758 0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.535 3.748 0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.279 4.536 -0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.186 2.764 -0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.627 2.654 1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.241 1.715 0.514 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.999 2.746 1.263 1.00 0.00 H new ATOM 301 N SER A 19 -1.025 6.227 -1.505 1.00 0.00 N ATOM 302 CA SER A 19 0.303 6.772 -1.810 1.00 0.00 C ATOM 303 C SER A 19 1.302 5.964 -1.019 1.00 0.00 C ATOM 304 O SER A 19 0.981 5.422 0.020 1.00 0.00 O ATOM 305 CB SER A 19 0.368 8.214 -1.347 1.00 0.00 C ATOM 306 OG SER A 19 -0.826 8.887 -1.724 1.00 0.00 O ATOM 0 H SER A 19 -1.389 6.478 -0.586 1.00 0.00 H new ATOM 0 HA SER A 19 0.509 6.726 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.495 8.254 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.233 8.710 -1.788 1.00 0.00 H new ATOM 0 HG SER A 19 -0.785 9.819 -1.423 1.00 0.00 H new ATOM 312 N LEU A 20 2.505 5.884 -1.468 1.00 0.00 N ATOM 313 CA LEU A 20 3.494 5.122 -0.696 1.00 0.00 C ATOM 314 C LEU A 20 3.424 5.643 0.716 1.00 0.00 C ATOM 315 O LEU A 20 3.738 4.982 1.680 1.00 0.00 O ATOM 316 CB LEU A 20 4.865 5.395 -1.287 1.00 0.00 C ATOM 317 CG LEU A 20 5.902 4.422 -0.746 1.00 0.00 C ATOM 318 CD1 LEU A 20 6.615 5.051 0.434 1.00 0.00 C ATOM 319 CD2 LEU A 20 5.261 3.106 -0.298 1.00 0.00 C ATOM 0 H LEU A 20 2.845 6.310 -2.330 1.00 0.00 H new ATOM 0 HA LEU A 20 3.306 4.049 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.818 5.314 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.166 6.417 -1.056 1.00 0.00 H new ATOM 0 HG LEU A 20 6.607 4.204 -1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.358 4.355 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.109 5.968 0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.891 5.283 1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.032 2.436 0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.533 3.305 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.760 2.638 -1.146 1.00 0.00 H new ATOM 331 N ASP A 21 2.947 6.827 0.807 1.00 0.00 N ATOM 332 CA ASP A 21 2.760 7.469 2.125 1.00 0.00 C ATOM 333 C ASP A 21 1.695 6.688 2.906 1.00 0.00 C ATOM 334 O ASP A 21 1.875 6.407 4.074 1.00 0.00 O ATOM 335 CB ASP A 21 2.308 8.922 1.938 1.00 0.00 C ATOM 336 CG ASP A 21 2.624 9.722 3.201 1.00 0.00 C ATOM 337 OD1 ASP A 21 3.734 10.220 3.303 1.00 0.00 O ATOM 338 OD2 ASP A 21 1.750 9.827 4.047 1.00 0.00 O ATOM 0 H ASP A 21 2.669 7.399 0.009 1.00 0.00 H new ATOM 0 HA ASP A 21 3.701 7.464 2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.814 9.363 1.079 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.238 8.957 1.731 1.00 0.00 H new ATOM 343 N GLU A 22 0.575 6.335 2.299 1.00 0.00 N ATOM 344 CA GLU A 22 -0.458 5.590 3.059 1.00 0.00 C ATOM 345 C GLU A 22 0.007 4.150 3.279 1.00 0.00 C ATOM 346 O GLU A 22 -0.143 3.594 4.345 1.00 0.00 O ATOM 347 CB GLU A 22 -1.760 5.570 2.268 1.00 0.00 C ATOM 348 CG GLU A 22 -2.884 6.226 3.068 1.00 0.00 C ATOM 349 CD GLU A 22 -3.033 5.535 4.425 1.00 0.00 C ATOM 350 OE1 GLU A 22 -2.275 4.614 4.686 1.00 0.00 O ATOM 351 OE2 GLU A 22 -3.901 5.937 5.181 1.00 0.00 O ATOM 0 H GLU A 22 0.347 6.533 1.325 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.616 6.080 4.020 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.625 6.094 1.322 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.030 4.542 2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.669 7.285 3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.821 6.163 2.514 1.00 0.00 H new ATOM 358 N PHE A 23 0.584 3.561 2.270 1.00 0.00 N ATOM 359 CA PHE A 23 1.086 2.171 2.369 1.00 0.00 C ATOM 360 C PHE A 23 2.336 2.156 3.262 1.00 0.00 C ATOM 361 O PHE A 23 2.655 1.159 3.872 1.00 0.00 O ATOM 362 CB PHE A 23 1.450 1.686 0.985 1.00 0.00 C ATOM 363 CG PHE A 23 1.967 0.267 1.033 1.00 0.00 C ATOM 364 CD1 PHE A 23 1.147 -0.767 1.492 1.00 0.00 C ATOM 365 CD2 PHE A 23 3.271 -0.010 0.610 1.00 0.00 C ATOM 366 CE1 PHE A 23 1.631 -2.080 1.533 1.00 0.00 C ATOM 367 CE2 PHE A 23 3.756 -1.321 0.649 1.00 0.00 C ATOM 368 CZ PHE A 23 2.937 -2.357 1.111 1.00 0.00 C ATOM 0 H PHE A 23 0.730 3.999 1.361 1.00 0.00 H new ATOM 0 HA PHE A 23 0.322 1.522 2.798 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.577 1.738 0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.208 2.340 0.553 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.139 -0.553 1.815 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.904 0.789 0.253 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.998 -2.879 1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.763 -1.534 0.322 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.312 -3.369 1.142 1.00 0.00 H new ATOM 378 N ARG A 24 3.026 3.272 3.369 1.00 0.00 N ATOM 379 CA ARG A 24 4.228 3.345 4.259 1.00 0.00 C ATOM 380 C ARG A 24 3.735 3.550 5.687 1.00 0.00 C ATOM 381 O ARG A 24 4.290 3.045 6.636 1.00 0.00 O ATOM 382 CB ARG A 24 5.103 4.522 3.832 1.00 0.00 C ATOM 383 CG ARG A 24 6.209 4.738 4.855 1.00 0.00 C ATOM 384 CD ARG A 24 7.076 5.914 4.419 1.00 0.00 C ATOM 385 NE ARG A 24 6.218 7.110 4.189 1.00 0.00 N ATOM 386 CZ ARG A 24 6.761 8.294 4.095 1.00 0.00 C ATOM 387 NH1 ARG A 24 8.055 8.427 4.198 1.00 0.00 N ATOM 388 NH2 ARG A 24 6.010 9.342 3.898 1.00 0.00 N ATOM 0 H ARG A 24 2.805 4.137 2.875 1.00 0.00 H new ATOM 0 HA ARG A 24 4.818 2.431 4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.535 4.329 2.850 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.497 5.424 3.741 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.779 4.933 5.837 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.817 3.838 4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.823 6.131 5.183 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.617 5.661 3.507 1.00 0.00 H new ATOM 0 HE ARG A 24 5.207 7.004 4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.641 7.607 4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.480 9.351 4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.999 9.237 3.817 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.434 10.267 3.825 1.00 0.00 H new ATOM 402 N GLU A 25 2.643 4.240 5.819 1.00 0.00 N ATOM 403 CA GLU A 25 2.040 4.427 7.165 1.00 0.00 C ATOM 404 C GLU A 25 1.412 3.082 7.495 1.00 0.00 C ATOM 405 O GLU A 25 1.441 2.594 8.606 1.00 0.00 O ATOM 406 CB GLU A 25 0.965 5.519 7.115 1.00 0.00 C ATOM 407 CG GLU A 25 0.647 5.988 8.535 1.00 0.00 C ATOM 408 CD GLU A 25 -0.273 7.208 8.476 1.00 0.00 C ATOM 409 OE1 GLU A 25 -0.505 7.699 7.382 1.00 0.00 O ATOM 410 OE2 GLU A 25 -0.729 7.633 9.524 1.00 0.00 O ATOM 0 H GLU A 25 2.139 4.685 5.052 1.00 0.00 H new ATOM 0 HA GLU A 25 2.773 4.735 7.911 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.312 6.359 6.513 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.064 5.135 6.637 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.168 5.185 9.096 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.568 6.239 9.061 1.00 0.00 H new ATOM 417 N VAL A 26 0.882 2.485 6.473 1.00 0.00 N ATOM 418 CA VAL A 26 0.250 1.143 6.544 1.00 0.00 C ATOM 419 C VAL A 26 1.309 0.112 6.893 1.00 0.00 C ATOM 420 O VAL A 26 1.119 -0.773 7.705 1.00 0.00 O ATOM 421 CB VAL A 26 -0.218 0.853 5.115 1.00 0.00 C ATOM 422 CG1 VAL A 26 -0.007 -0.605 4.716 1.00 0.00 C ATOM 423 CG2 VAL A 26 -1.668 1.201 4.928 1.00 0.00 C ATOM 0 H VAL A 26 0.860 2.896 5.540 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.552 1.108 7.281 1.00 0.00 H new ATOM 0 HB VAL A 26 0.396 1.482 4.470 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.355 -0.757 3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.053 -0.849 4.778 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.568 -1.252 5.391 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.965 0.982 3.902 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.275 0.612 5.615 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.817 2.262 5.130 1.00 0.00 H new ATOM 433 N ALA A 27 2.405 0.211 6.216 1.00 0.00 N ATOM 434 CA ALA A 27 3.506 -0.756 6.394 1.00 0.00 C ATOM 435 C ALA A 27 4.230 -0.488 7.710 1.00 0.00 C ATOM 436 O ALA A 27 4.584 -1.391 8.437 1.00 0.00 O ATOM 437 CB ALA A 27 4.475 -0.610 5.217 1.00 0.00 C ATOM 0 H ALA A 27 2.589 0.941 5.528 1.00 0.00 H new ATOM 0 HA ALA A 27 3.110 -1.771 6.423 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.296 -1.318 5.332 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.948 -0.813 4.285 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.871 0.405 5.196 1.00 0.00 H new ATOM 443 N LEU A 28 4.453 0.751 8.012 1.00 0.00 N ATOM 444 CA LEU A 28 5.159 1.096 9.275 1.00 0.00 C ATOM 445 C LEU A 28 4.221 0.877 10.459 1.00 0.00 C ATOM 446 O LEU A 28 4.653 0.590 11.557 1.00 0.00 O ATOM 447 CB LEU A 28 5.583 2.564 9.244 1.00 0.00 C ATOM 448 CG LEU A 28 6.913 2.733 8.485 1.00 0.00 C ATOM 449 CD1 LEU A 28 7.005 1.756 7.302 1.00 0.00 C ATOM 450 CD2 LEU A 28 7.014 4.169 7.962 1.00 0.00 C ATOM 0 H LEU A 28 4.177 1.548 7.438 1.00 0.00 H new ATOM 0 HA LEU A 28 6.039 0.461 9.377 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.807 3.161 8.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.690 2.938 10.262 1.00 0.00 H new ATOM 0 HG LEU A 28 7.732 2.520 9.172 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.954 1.899 6.785 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.942 0.732 7.670 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.184 1.944 6.610 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.953 4.295 7.424 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.180 4.371 7.289 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.980 4.865 8.800 1.00 0.00 H new ATOM 462 N ALA A 29 2.945 1.035 10.256 1.00 0.00 N ATOM 463 CA ALA A 29 1.977 0.867 11.374 1.00 0.00 C ATOM 464 C ALA A 29 1.745 -0.614 11.715 1.00 0.00 C ATOM 465 O ALA A 29 1.962 -1.041 12.832 1.00 0.00 O ATOM 466 CB ALA A 29 0.650 1.490 10.945 1.00 0.00 C ATOM 0 H ALA A 29 2.527 1.275 9.357 1.00 0.00 H new ATOM 0 HA ALA A 29 2.382 1.352 12.262 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.080 1.381 11.747 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.798 2.548 10.730 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.284 0.986 10.051 1.00 0.00 H new ATOM 472 N PHE A 30 1.263 -1.390 10.778 1.00 0.00 N ATOM 473 CA PHE A 30 0.974 -2.828 11.071 1.00 0.00 C ATOM 474 C PHE A 30 2.219 -3.695 10.871 1.00 0.00 C ATOM 475 O PHE A 30 2.515 -4.556 11.676 1.00 0.00 O ATOM 476 CB PHE A 30 -0.137 -3.319 10.136 1.00 0.00 C ATOM 477 CG PHE A 30 -1.477 -2.838 10.646 1.00 0.00 C ATOM 478 CD1 PHE A 30 -1.780 -1.471 10.631 1.00 0.00 C ATOM 479 CD2 PHE A 30 -2.415 -3.757 11.131 1.00 0.00 C ATOM 480 CE1 PHE A 30 -3.021 -1.023 11.101 1.00 0.00 C ATOM 481 CE2 PHE A 30 -3.655 -3.310 11.602 1.00 0.00 C ATOM 482 CZ PHE A 30 -3.958 -1.943 11.587 1.00 0.00 C ATOM 0 H PHE A 30 1.057 -1.092 9.825 1.00 0.00 H new ATOM 0 HA PHE A 30 0.661 -2.911 12.112 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.034 -2.948 9.125 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.126 -4.408 10.082 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.056 -0.762 10.257 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.182 -4.811 11.142 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.255 0.031 11.089 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.378 -4.019 11.977 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.915 -1.598 11.950 1.00 0.00 H new ATOM 492 N SER A 31 2.943 -3.490 9.806 1.00 0.00 N ATOM 493 CA SER A 31 4.162 -4.317 9.554 1.00 0.00 C ATOM 494 C SER A 31 5.407 -3.433 9.655 1.00 0.00 C ATOM 495 O SER A 31 6.050 -3.147 8.665 1.00 0.00 O ATOM 496 CB SER A 31 4.079 -4.917 8.151 1.00 0.00 C ATOM 497 OG SER A 31 2.762 -5.402 7.926 1.00 0.00 O ATOM 0 H SER A 31 2.745 -2.785 9.096 1.00 0.00 H new ATOM 0 HA SER A 31 4.223 -5.116 10.293 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.334 -4.164 7.405 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.800 -5.727 8.046 1.00 0.00 H new ATOM 0 HG SER A 31 2.704 -5.786 7.026 1.00 0.00 H new ATOM 503 N PRO A 32 5.742 -2.993 10.841 1.00 0.00 N ATOM 504 CA PRO A 32 6.923 -2.112 11.061 1.00 0.00 C ATOM 505 C PRO A 32 8.216 -2.743 10.547 1.00 0.00 C ATOM 506 O PRO A 32 9.199 -2.062 10.328 1.00 0.00 O ATOM 507 CB PRO A 32 6.978 -1.916 12.586 1.00 0.00 C ATOM 508 CG PRO A 32 6.091 -2.971 13.164 1.00 0.00 C ATOM 509 CD PRO A 32 5.043 -3.288 12.100 1.00 0.00 C ATOM 0 HA PRO A 32 6.827 -1.172 10.517 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.998 -2.017 12.957 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.634 -0.920 12.865 1.00 0.00 H new ATOM 0 HG2 PRO A 32 6.664 -3.862 13.421 1.00 0.00 H new ATOM 0 HG3 PRO A 32 5.618 -2.620 14.082 1.00 0.00 H new ATOM 0 HD2 PRO A 32 4.722 -4.329 12.148 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.150 -2.674 12.218 1.00 0.00 H new ATOM 517 N TYR A 33 8.236 -4.033 10.350 1.00 0.00 N ATOM 518 CA TYR A 33 9.475 -4.682 9.854 1.00 0.00 C ATOM 519 C TYR A 33 9.696 -4.327 8.382 1.00 0.00 C ATOM 520 O TYR A 33 10.771 -4.514 7.850 1.00 0.00 O ATOM 521 CB TYR A 33 9.342 -6.199 10.000 1.00 0.00 C ATOM 522 CG TYR A 33 8.733 -6.520 11.345 1.00 0.00 C ATOM 523 CD1 TYR A 33 9.502 -6.393 12.509 1.00 0.00 C ATOM 524 CD2 TYR A 33 7.400 -6.944 11.430 1.00 0.00 C ATOM 525 CE1 TYR A 33 8.939 -6.690 13.756 1.00 0.00 C ATOM 526 CE2 TYR A 33 6.838 -7.240 12.676 1.00 0.00 C ATOM 527 CZ TYR A 33 7.607 -7.113 13.839 1.00 0.00 C ATOM 528 OH TYR A 33 7.052 -7.406 15.070 1.00 0.00 O ATOM 0 H TYR A 33 7.449 -4.661 10.511 1.00 0.00 H new ATOM 0 HA TYR A 33 10.326 -4.329 10.437 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.718 -6.599 9.201 1.00 0.00 H new ATOM 0 HB3 TYR A 33 10.320 -6.672 9.909 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.529 -6.066 12.444 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.807 -7.042 10.533 1.00 0.00 H new ATOM 0 HE1 TYR A 33 9.532 -6.593 14.653 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.811 -7.567 12.741 1.00 0.00 H new ATOM 0 HH TYR A 33 6.120 -7.684 14.951 1.00 0.00 H new ATOM 538 N PHE A 34 8.697 -3.807 7.714 1.00 0.00 N ATOM 539 CA PHE A 34 8.897 -3.448 6.280 1.00 0.00 C ATOM 540 C PHE A 34 9.894 -2.320 6.203 1.00 0.00 C ATOM 541 O PHE A 34 9.696 -1.250 6.741 1.00 0.00 O ATOM 542 CB PHE A 34 7.582 -2.983 5.623 1.00 0.00 C ATOM 543 CG PHE A 34 7.046 -4.043 4.687 1.00 0.00 C ATOM 544 CD1 PHE A 34 6.262 -5.082 5.193 1.00 0.00 C ATOM 545 CD2 PHE A 34 7.327 -3.982 3.314 1.00 0.00 C ATOM 546 CE1 PHE A 34 5.758 -6.064 4.333 1.00 0.00 C ATOM 547 CE2 PHE A 34 6.823 -4.963 2.453 1.00 0.00 C ATOM 548 CZ PHE A 34 6.039 -6.005 2.963 1.00 0.00 C ATOM 0 H PHE A 34 7.769 -3.619 8.092 1.00 0.00 H new ATOM 0 HA PHE A 34 9.253 -4.332 5.751 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.843 -2.764 6.393 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.752 -2.058 5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.044 -5.128 6.250 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.932 -3.178 2.922 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.152 -6.867 4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.039 -4.917 1.396 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.651 -6.763 2.299 1.00 0.00 H new ATOM 558 N THR A 35 10.969 -2.551 5.528 1.00 0.00 N ATOM 559 CA THR A 35 11.977 -1.494 5.412 1.00 0.00 C ATOM 560 C THR A 35 11.518 -0.496 4.375 1.00 0.00 C ATOM 561 O THR A 35 10.937 -0.838 3.369 1.00 0.00 O ATOM 562 CB THR A 35 13.314 -2.097 5.011 1.00 0.00 C ATOM 563 OG1 THR A 35 13.160 -3.490 4.776 1.00 0.00 O ATOM 564 CG2 THR A 35 14.280 -1.870 6.152 1.00 0.00 C ATOM 0 H THR A 35 11.190 -3.426 5.053 1.00 0.00 H new ATOM 0 HA THR A 35 12.101 -0.991 6.371 1.00 0.00 H new ATOM 0 HB THR A 35 13.687 -1.633 4.098 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.419 -3.697 3.854 1.00 0.00 H new ATOM 0 HG21 THR A 35 15.252 -2.292 5.896 1.00 0.00 H new ATOM 0 HG22 THR A 35 14.385 -0.800 6.332 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.900 -2.354 7.052 1.00 0.00 H new ATOM 572 N GLN A 36 11.770 0.740 4.628 1.00 0.00 N ATOM 573 CA GLN A 36 11.349 1.791 3.688 1.00 0.00 C ATOM 574 C GLN A 36 11.832 1.462 2.282 1.00 0.00 C ATOM 575 O GLN A 36 11.196 1.803 1.313 1.00 0.00 O ATOM 576 CB GLN A 36 11.965 3.096 4.154 1.00 0.00 C ATOM 577 CG GLN A 36 11.247 4.268 3.481 1.00 0.00 C ATOM 578 CD GLN A 36 9.739 4.148 3.695 1.00 0.00 C ATOM 579 OE1 GLN A 36 9.238 4.437 4.762 1.00 0.00 O ATOM 580 NE2 GLN A 36 8.992 3.721 2.717 1.00 0.00 N ATOM 0 H GLN A 36 12.258 1.074 5.459 1.00 0.00 H new ATOM 0 HA GLN A 36 10.262 1.866 3.664 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.886 3.181 5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 36 13.027 3.117 3.909 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.607 5.211 3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.472 4.279 2.414 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.415 3.479 1.821 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.985 3.629 2.847 1.00 0.00 H new ATOM 589 N GLU A 37 12.942 0.791 2.172 1.00 0.00 N ATOM 590 CA GLU A 37 13.464 0.430 0.825 1.00 0.00 C ATOM 591 C GLU A 37 12.594 -0.683 0.236 1.00 0.00 C ATOM 592 O GLU A 37 12.318 -0.709 -0.944 1.00 0.00 O ATOM 593 CB GLU A 37 14.912 -0.055 0.944 1.00 0.00 C ATOM 594 CG GLU A 37 15.814 1.127 1.305 1.00 0.00 C ATOM 595 CD GLU A 37 17.259 0.643 1.440 1.00 0.00 C ATOM 596 OE1 GLU A 37 17.603 0.156 2.505 1.00 0.00 O ATOM 597 OE2 GLU A 37 17.997 0.765 0.476 1.00 0.00 O ATOM 0 H GLU A 37 13.512 0.476 2.957 1.00 0.00 H new ATOM 0 HA GLU A 37 13.435 1.304 0.174 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.986 -0.830 1.707 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.237 -0.501 0.004 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.747 1.897 0.536 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.482 1.580 2.239 1.00 0.00 H new ATOM 604 N ASP A 38 12.148 -1.596 1.054 1.00 0.00 N ATOM 605 CA ASP A 38 11.283 -2.693 0.536 1.00 0.00 C ATOM 606 C ASP A 38 9.895 -2.126 0.231 1.00 0.00 C ATOM 607 O ASP A 38 9.238 -2.526 -0.709 1.00 0.00 O ATOM 608 CB ASP A 38 11.166 -3.794 1.592 1.00 0.00 C ATOM 609 CG ASP A 38 12.518 -4.492 1.753 1.00 0.00 C ATOM 610 OD1 ASP A 38 13.491 -3.804 2.015 1.00 0.00 O ATOM 611 OD2 ASP A 38 12.557 -5.704 1.613 1.00 0.00 O ATOM 0 H ASP A 38 12.344 -1.630 2.054 1.00 0.00 H new ATOM 0 HA ASP A 38 11.719 -3.112 -0.371 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.849 -3.368 2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.405 -4.516 1.297 1.00 0.00 H new ATOM 616 N ILE A 39 9.448 -1.190 1.025 1.00 0.00 N ATOM 617 CA ILE A 39 8.107 -0.582 0.797 1.00 0.00 C ATOM 618 C ILE A 39 8.155 0.289 -0.456 1.00 0.00 C ATOM 619 O ILE A 39 7.283 0.244 -1.293 1.00 0.00 O ATOM 620 CB ILE A 39 7.736 0.296 1.998 1.00 0.00 C ATOM 621 CG1 ILE A 39 7.898 -0.502 3.288 1.00 0.00 C ATOM 622 CG2 ILE A 39 6.279 0.747 1.887 1.00 0.00 C ATOM 623 CD1 ILE A 39 8.032 0.450 4.488 1.00 0.00 C ATOM 0 H ILE A 39 9.958 -0.819 1.826 1.00 0.00 H new ATOM 0 HA ILE A 39 7.366 -1.372 0.673 1.00 0.00 H new ATOM 0 HB ILE A 39 8.393 1.166 2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 39 7.039 -1.158 3.429 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.779 -1.141 3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.025 1.370 2.744 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.144 1.320 0.969 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.628 -0.127 1.868 1.00 0.00 H new ATOM 0 HD11 ILE A 39 8.147 -0.132 5.403 1.00 0.00 H new ATOM 0 HD12 ILE A 39 8.906 1.087 4.351 1.00 0.00 H new ATOM 0 HD13 ILE A 39 7.139 1.070 4.562 1.00 0.00 H new ATOM 635 N VAL A 40 9.169 1.096 -0.569 1.00 0.00 N ATOM 636 CA VAL A 40 9.300 1.988 -1.746 1.00 0.00 C ATOM 637 C VAL A 40 9.754 1.203 -2.956 1.00 0.00 C ATOM 638 O VAL A 40 9.271 1.414 -4.043 1.00 0.00 O ATOM 639 CB VAL A 40 10.301 3.064 -1.426 1.00 0.00 C ATOM 640 CG1 VAL A 40 9.753 3.873 -0.260 1.00 0.00 C ATOM 641 CG2 VAL A 40 11.632 2.426 -1.069 1.00 0.00 C ATOM 0 H VAL A 40 9.922 1.175 0.115 1.00 0.00 H new ATOM 0 HA VAL A 40 8.332 2.435 -1.974 1.00 0.00 H new ATOM 0 HB VAL A 40 10.463 3.719 -2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.458 4.664 -0.003 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.798 4.316 -0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.611 3.220 0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 40 12.358 3.205 -0.837 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.504 1.779 -0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.990 1.836 -1.912 1.00 0.00 H new ATOM 651 N LYS A 41 10.652 0.276 -2.805 1.00 0.00 N ATOM 652 CA LYS A 41 11.049 -0.498 -4.000 1.00 0.00 C ATOM 653 C LYS A 41 9.776 -1.128 -4.527 1.00 0.00 C ATOM 654 O LYS A 41 9.387 -0.937 -5.659 1.00 0.00 O ATOM 655 CB LYS A 41 12.030 -1.605 -3.603 1.00 0.00 C ATOM 656 CG LYS A 41 12.499 -2.345 -4.858 1.00 0.00 C ATOM 657 CD LYS A 41 13.456 -3.470 -4.459 1.00 0.00 C ATOM 658 CE LYS A 41 13.900 -4.233 -5.709 1.00 0.00 C ATOM 659 NZ LYS A 41 14.712 -3.334 -6.577 1.00 0.00 N ATOM 0 H LYS A 41 11.116 0.027 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 41 11.532 0.137 -4.743 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.885 -1.177 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.550 -2.301 -2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.642 -2.755 -5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.997 -1.653 -5.537 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.324 -3.058 -3.945 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.965 -4.149 -3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.485 -5.108 -5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.029 -4.595 -6.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.260 -3.905 -7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.081 -2.693 -7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.362 -2.776 -5.987 1.00 0.00 H new ATOM 673 N PHE A 42 9.129 -1.881 -3.686 1.00 0.00 N ATOM 674 CA PHE A 42 7.874 -2.562 -4.073 1.00 0.00 C ATOM 675 C PHE A 42 6.780 -1.551 -4.437 1.00 0.00 C ATOM 676 O PHE A 42 6.151 -1.670 -5.468 1.00 0.00 O ATOM 677 CB PHE A 42 7.421 -3.418 -2.895 1.00 0.00 C ATOM 678 CG PHE A 42 6.167 -4.162 -3.265 1.00 0.00 C ATOM 679 CD1 PHE A 42 6.139 -4.970 -4.411 1.00 0.00 C ATOM 680 CD2 PHE A 42 5.032 -4.053 -2.459 1.00 0.00 C ATOM 681 CE1 PHE A 42 4.975 -5.667 -4.744 1.00 0.00 C ATOM 682 CE2 PHE A 42 3.869 -4.749 -2.793 1.00 0.00 C ATOM 683 CZ PHE A 42 3.840 -5.557 -3.935 1.00 0.00 C ATOM 0 H PHE A 42 9.427 -2.054 -2.726 1.00 0.00 H new ATOM 0 HA PHE A 42 8.053 -3.179 -4.953 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.206 -4.122 -2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 42 7.239 -2.789 -2.024 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.016 -5.053 -5.035 1.00 0.00 H new ATOM 0 HD2 PHE A 42 5.054 -3.430 -1.577 1.00 0.00 H new ATOM 0 HE1 PHE A 42 4.952 -6.290 -5.626 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.991 -4.664 -2.170 1.00 0.00 H new ATOM 0 HZ PHE A 42 2.940 -6.096 -4.192 1.00 0.00 H new ATOM 693 N PHE A 43 6.540 -0.553 -3.624 1.00 0.00 N ATOM 694 CA PHE A 43 5.486 0.437 -3.987 1.00 0.00 C ATOM 695 C PHE A 43 5.881 1.071 -5.312 1.00 0.00 C ATOM 696 O PHE A 43 5.120 1.120 -6.255 1.00 0.00 O ATOM 697 CB PHE A 43 5.427 1.495 -2.900 1.00 0.00 C ATOM 698 CG PHE A 43 4.558 2.652 -3.324 1.00 0.00 C ATOM 699 CD1 PHE A 43 5.034 3.597 -4.236 1.00 0.00 C ATOM 700 CD2 PHE A 43 3.294 2.809 -2.760 1.00 0.00 C ATOM 701 CE1 PHE A 43 4.237 4.686 -4.585 1.00 0.00 C ATOM 702 CE2 PHE A 43 2.504 3.905 -3.103 1.00 0.00 C ATOM 703 CZ PHE A 43 2.975 4.840 -4.018 1.00 0.00 C ATOM 0 H PHE A 43 7.020 -0.384 -2.740 1.00 0.00 H new ATOM 0 HA PHE A 43 4.509 -0.037 -4.080 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.035 1.058 -1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.433 1.852 -2.679 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.017 3.484 -4.669 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.925 2.079 -2.055 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.600 5.412 -5.297 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.527 4.028 -2.659 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.361 5.686 -4.289 1.00 0.00 H new ATOM 713 N GLU A 44 7.101 1.508 -5.386 1.00 0.00 N ATOM 714 CA GLU A 44 7.591 2.088 -6.661 1.00 0.00 C ATOM 715 C GLU A 44 7.393 1.015 -7.738 1.00 0.00 C ATOM 716 O GLU A 44 7.119 1.301 -8.887 1.00 0.00 O ATOM 717 CB GLU A 44 9.074 2.449 -6.542 1.00 0.00 C ATOM 718 CG GLU A 44 9.252 3.572 -5.511 1.00 0.00 C ATOM 719 CD GLU A 44 9.067 4.930 -6.195 1.00 0.00 C ATOM 720 OE1 GLU A 44 7.957 5.215 -6.611 1.00 0.00 O ATOM 721 OE2 GLU A 44 10.040 5.661 -6.285 1.00 0.00 O ATOM 0 H GLU A 44 7.778 1.489 -4.623 1.00 0.00 H new ATOM 0 HA GLU A 44 7.048 2.999 -6.911 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.649 1.573 -6.242 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.460 2.767 -7.511 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.527 3.458 -4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.243 3.512 -5.060 1.00 0.00 H new ATOM 728 N GLU A 45 7.525 -0.227 -7.346 1.00 0.00 N ATOM 729 CA GLU A 45 7.349 -1.367 -8.288 1.00 0.00 C ATOM 730 C GLU A 45 5.867 -1.633 -8.557 1.00 0.00 C ATOM 731 O GLU A 45 5.479 -1.984 -9.654 1.00 0.00 O ATOM 732 CB GLU A 45 7.930 -2.623 -7.643 1.00 0.00 C ATOM 733 CG GLU A 45 8.478 -3.547 -8.723 1.00 0.00 C ATOM 734 CD GLU A 45 7.359 -3.922 -9.696 1.00 0.00 C ATOM 735 OE1 GLU A 45 6.512 -4.713 -9.316 1.00 0.00 O ATOM 736 OE2 GLU A 45 7.368 -3.411 -10.804 1.00 0.00 O ATOM 0 H GLU A 45 7.753 -0.501 -6.390 1.00 0.00 H new ATOM 0 HA GLU A 45 7.850 -1.121 -9.224 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.723 -2.352 -6.946 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.161 -3.137 -7.067 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.290 -3.055 -9.259 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.895 -4.446 -8.269 1.00 0.00 H new ATOM 743 N ILE A 46 5.038 -1.509 -7.557 1.00 0.00 N ATOM 744 CA ILE A 46 3.593 -1.799 -7.756 1.00 0.00 C ATOM 745 C ILE A 46 2.884 -0.564 -8.305 1.00 0.00 C ATOM 746 O ILE A 46 1.982 -0.671 -9.111 1.00 0.00 O ATOM 747 CB ILE A 46 2.966 -2.255 -6.427 1.00 0.00 C ATOM 748 CG1 ILE A 46 2.026 -3.434 -6.695 1.00 0.00 C ATOM 749 CG2 ILE A 46 2.175 -1.125 -5.790 1.00 0.00 C ATOM 750 CD1 ILE A 46 2.834 -4.690 -7.053 1.00 0.00 C ATOM 0 H ILE A 46 5.299 -1.220 -6.614 1.00 0.00 H new ATOM 0 HA ILE A 46 3.480 -2.604 -8.482 1.00 0.00 H new ATOM 0 HB ILE A 46 3.764 -2.552 -5.747 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.413 -3.626 -5.814 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.345 -3.187 -7.510 1.00 0.00 H new ATOM 0 HG21 ILE A 46 1.740 -1.469 -4.852 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.838 -0.282 -5.595 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.379 -0.812 -6.466 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.153 -5.520 -7.241 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.427 -4.498 -7.947 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.496 -4.945 -6.226 1.00 0.00 H new ATOM 762 N ASP A 47 3.303 0.611 -7.923 1.00 0.00 N ATOM 763 CA ASP A 47 2.658 1.822 -8.491 1.00 0.00 C ATOM 764 C ASP A 47 2.983 1.804 -9.973 1.00 0.00 C ATOM 765 O ASP A 47 3.940 2.409 -10.416 1.00 0.00 O ATOM 766 CB ASP A 47 3.247 3.075 -7.850 1.00 0.00 C ATOM 767 CG ASP A 47 2.714 3.214 -6.431 1.00 0.00 C ATOM 768 OD1 ASP A 47 3.148 2.454 -5.581 1.00 0.00 O ATOM 769 OD2 ASP A 47 1.884 4.079 -6.215 1.00 0.00 O ATOM 0 H ASP A 47 4.052 0.782 -7.253 1.00 0.00 H new ATOM 0 HA ASP A 47 1.583 1.828 -8.310 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.335 3.013 -7.837 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.984 3.955 -8.437 1.00 0.00 H new ATOM 774 N VAL A 48 2.242 1.061 -10.738 1.00 0.00 N ATOM 775 CA VAL A 48 2.539 0.924 -12.197 1.00 0.00 C ATOM 776 C VAL A 48 2.034 2.089 -13.036 1.00 0.00 C ATOM 777 O VAL A 48 2.564 2.381 -14.089 1.00 0.00 O ATOM 778 CB VAL A 48 1.793 -0.312 -12.688 1.00 0.00 C ATOM 779 CG1 VAL A 48 0.289 -0.135 -12.433 1.00 0.00 C ATOM 780 CG2 VAL A 48 2.027 -0.484 -14.188 1.00 0.00 C ATOM 0 H VAL A 48 1.431 0.533 -10.416 1.00 0.00 H new ATOM 0 HA VAL A 48 3.622 0.875 -12.306 1.00 0.00 H new ATOM 0 HB VAL A 48 2.157 -1.190 -12.155 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.246 -1.018 -12.783 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.114 -0.005 -11.365 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.070 0.743 -12.969 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.494 -1.367 -14.540 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.660 0.396 -14.717 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.094 -0.604 -14.379 1.00 0.00 H new ATOM 790 N ASP A 49 0.988 2.716 -12.625 1.00 0.00 N ATOM 791 CA ASP A 49 0.425 3.809 -13.454 1.00 0.00 C ATOM 792 C ASP A 49 1.277 5.053 -13.270 1.00 0.00 C ATOM 793 O ASP A 49 1.218 5.986 -14.045 1.00 0.00 O ATOM 794 CB ASP A 49 -1.028 4.041 -13.036 1.00 0.00 C ATOM 795 CG ASP A 49 -1.322 5.538 -12.904 1.00 0.00 C ATOM 796 OD1 ASP A 49 -0.715 6.166 -12.058 1.00 0.00 O ATOM 797 OD2 ASP A 49 -2.151 6.027 -13.654 1.00 0.00 O ATOM 0 H ASP A 49 0.493 2.525 -11.754 1.00 0.00 H new ATOM 0 HA ASP A 49 0.435 3.550 -14.513 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.698 3.597 -13.772 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.222 3.542 -12.086 1.00 0.00 H new ATOM 802 N GLY A 50 2.106 5.051 -12.273 1.00 0.00 N ATOM 803 CA GLY A 50 3.009 6.196 -12.049 1.00 0.00 C ATOM 804 C GLY A 50 2.276 7.383 -11.421 1.00 0.00 C ATOM 805 O GLY A 50 2.814 8.469 -11.338 1.00 0.00 O ATOM 0 H GLY A 50 2.195 4.293 -11.596 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.829 5.890 -11.400 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.450 6.502 -12.998 1.00 0.00 H new ATOM 809 N ASN A 51 1.073 7.202 -10.954 1.00 0.00 N ATOM 810 CA ASN A 51 0.362 8.343 -10.319 1.00 0.00 C ATOM 811 C ASN A 51 0.971 8.546 -8.940 1.00 0.00 C ATOM 812 O ASN A 51 0.612 9.446 -8.208 1.00 0.00 O ATOM 813 CB ASN A 51 -1.129 8.026 -10.179 1.00 0.00 C ATOM 814 CG ASN A 51 -1.301 6.625 -9.594 1.00 0.00 C ATOM 815 OD1 ASN A 51 -0.255 5.980 -9.157 1.00 0.00 O flip ATOM 816 ND2 ASN A 51 -2.400 6.109 -9.535 1.00 0.00 N flip ATOM 0 H ASN A 51 0.556 6.323 -10.984 1.00 0.00 H new ATOM 0 HA ASN A 51 0.464 9.241 -10.929 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.609 8.762 -9.534 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.617 8.088 -11.152 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -3.219 6.612 -9.876 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.503 5.173 -9.144 1.00 0.00 H new ATOM 823 N GLY A 52 1.899 7.700 -8.591 1.00 0.00 N ATOM 824 CA GLY A 52 2.551 7.818 -7.265 1.00 0.00 C ATOM 825 C GLY A 52 1.620 7.260 -6.192 1.00 0.00 C ATOM 826 O GLY A 52 1.729 7.599 -5.030 1.00 0.00 O ATOM 0 H GLY A 52 2.233 6.930 -9.171 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.495 7.274 -7.262 1.00 0.00 H new ATOM 0 HA3 GLY A 52 2.784 8.862 -7.053 1.00 0.00 H new ATOM 830 N GLU A 53 0.687 6.425 -6.573 1.00 0.00 N ATOM 831 CA GLU A 53 -0.265 5.865 -5.569 1.00 0.00 C ATOM 832 C GLU A 53 -0.641 4.432 -5.933 1.00 0.00 C ATOM 833 O GLU A 53 -0.564 4.025 -7.075 1.00 0.00 O ATOM 834 CB GLU A 53 -1.538 6.731 -5.528 1.00 0.00 C ATOM 835 CG GLU A 53 -1.220 8.151 -6.005 1.00 0.00 C ATOM 836 CD GLU A 53 -2.473 9.021 -5.884 1.00 0.00 C ATOM 837 OE1 GLU A 53 -3.300 8.963 -6.779 1.00 0.00 O ATOM 838 OE2 GLU A 53 -2.584 9.730 -4.897 1.00 0.00 O ATOM 0 H GLU A 53 0.544 6.108 -7.532 1.00 0.00 H new ATOM 0 HA GLU A 53 0.216 5.867 -4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.309 6.290 -6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.936 6.760 -4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.411 8.574 -5.409 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.877 8.131 -7.039 1.00 0.00 H new ATOM 845 N LEU A 54 -1.055 3.661 -4.961 1.00 0.00 N ATOM 846 CA LEU A 54 -1.440 2.266 -5.241 1.00 0.00 C ATOM 847 C LEU A 54 -2.837 2.228 -5.823 1.00 0.00 C ATOM 848 O LEU A 54 -3.797 2.621 -5.202 1.00 0.00 O ATOM 849 CB LEU A 54 -1.478 1.494 -3.940 1.00 0.00 C ATOM 850 CG LEU A 54 -0.096 1.344 -3.318 1.00 0.00 C ATOM 851 CD1 LEU A 54 1.037 1.538 -4.344 1.00 0.00 C ATOM 852 CD2 LEU A 54 -0.011 2.362 -2.211 1.00 0.00 C ATOM 0 H LEU A 54 -1.140 3.948 -3.986 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.721 1.835 -5.938 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.137 2.003 -3.237 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -1.903 0.506 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 54 0.034 0.331 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.001 1.421 -3.848 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.943 0.794 -5.135 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.970 2.537 -4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.965 2.296 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.145 3.361 -2.625 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.792 2.166 -1.476 1.00 0.00 H new ATOM 864 N ASN A 55 -2.946 1.750 -7.011 1.00 0.00 N ATOM 865 CA ASN A 55 -4.289 1.672 -7.657 1.00 0.00 C ATOM 866 C ASN A 55 -5.038 0.453 -7.129 1.00 0.00 C ATOM 867 O ASN A 55 -4.531 -0.304 -6.326 1.00 0.00 O ATOM 868 CB ASN A 55 -4.167 1.567 -9.179 1.00 0.00 C ATOM 869 CG ASN A 55 -2.722 1.268 -9.572 1.00 0.00 C ATOM 870 OD1 ASN A 55 -1.810 1.946 -9.147 1.00 0.00 O ATOM 871 ND2 ASN A 55 -2.480 0.271 -10.373 1.00 0.00 N ATOM 0 H ASN A 55 -2.170 1.405 -7.576 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.835 2.584 -7.416 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.823 0.780 -9.550 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.493 2.498 -9.643 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.521 0.057 -10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.250 -0.296 -10.728 1.00 0.00 H new ATOM 878 N ALA A 56 -6.251 0.275 -7.572 1.00 0.00 N ATOM 879 CA ALA A 56 -7.084 -0.872 -7.096 1.00 0.00 C ATOM 880 C ALA A 56 -6.462 -2.229 -7.492 1.00 0.00 C ATOM 881 O ALA A 56 -6.170 -3.051 -6.642 1.00 0.00 O ATOM 882 CB ALA A 56 -8.493 -0.703 -7.666 1.00 0.00 C ATOM 0 H ALA A 56 -6.709 0.882 -8.252 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.128 -0.871 -6.007 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.122 -1.529 -7.333 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.916 0.239 -7.317 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.447 -0.699 -8.755 1.00 0.00 H new ATOM 888 N ASP A 57 -6.264 -2.505 -8.751 1.00 0.00 N ATOM 889 CA ASP A 57 -5.676 -3.831 -9.117 1.00 0.00 C ATOM 890 C ASP A 57 -4.291 -3.993 -8.474 1.00 0.00 C ATOM 891 O ASP A 57 -3.958 -5.031 -7.916 1.00 0.00 O ATOM 892 CB ASP A 57 -5.542 -3.920 -10.639 1.00 0.00 C ATOM 893 CG ASP A 57 -5.249 -5.366 -11.041 1.00 0.00 C ATOM 894 OD1 ASP A 57 -4.690 -6.085 -10.229 1.00 0.00 O ATOM 895 OD2 ASP A 57 -5.589 -5.731 -12.155 1.00 0.00 O ATOM 0 H ASP A 57 -6.478 -1.885 -9.532 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.330 -4.624 -8.754 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.460 -3.577 -11.116 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.741 -3.266 -10.983 1.00 0.00 H new ATOM 900 N GLU A 58 -3.482 -2.973 -8.528 1.00 0.00 N ATOM 901 CA GLU A 58 -2.132 -3.070 -7.915 1.00 0.00 C ATOM 902 C GLU A 58 -2.309 -3.155 -6.406 1.00 0.00 C ATOM 903 O GLU A 58 -1.521 -3.759 -5.706 1.00 0.00 O ATOM 904 CB GLU A 58 -1.293 -1.840 -8.280 1.00 0.00 C ATOM 905 CG GLU A 58 -0.843 -1.927 -9.741 1.00 0.00 C ATOM 906 CD GLU A 58 0.080 -3.134 -9.937 1.00 0.00 C ATOM 907 OE1 GLU A 58 -0.429 -4.204 -10.225 1.00 0.00 O ATOM 908 OE2 GLU A 58 1.279 -2.963 -9.804 1.00 0.00 O ATOM 0 H GLU A 58 -3.698 -2.079 -8.969 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.612 -3.953 -8.286 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.876 -0.933 -8.124 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.423 -1.776 -7.626 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.712 -2.015 -10.393 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.323 -1.012 -10.025 1.00 0.00 H new ATOM 915 N PHE A 59 -3.352 -2.561 -5.907 1.00 0.00 N ATOM 916 CA PHE A 59 -3.616 -2.599 -4.447 1.00 0.00 C ATOM 917 C PHE A 59 -3.655 -4.048 -3.984 1.00 0.00 C ATOM 918 O PHE A 59 -3.067 -4.413 -2.990 1.00 0.00 O ATOM 919 CB PHE A 59 -5.012 -2.038 -4.188 1.00 0.00 C ATOM 920 CG PHE A 59 -4.962 -0.654 -3.644 1.00 0.00 C ATOM 921 CD1 PHE A 59 -4.172 -0.358 -2.540 1.00 0.00 C ATOM 922 CD2 PHE A 59 -5.723 0.338 -4.249 1.00 0.00 C ATOM 923 CE1 PHE A 59 -4.150 0.939 -2.053 1.00 0.00 C ATOM 924 CE2 PHE A 59 -5.697 1.619 -3.770 1.00 0.00 C ATOM 925 CZ PHE A 59 -4.916 1.930 -2.678 1.00 0.00 C ATOM 0 H PHE A 59 -4.040 -2.045 -6.455 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.842 -2.032 -3.930 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -5.583 -2.043 -5.116 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -5.539 -2.685 -3.487 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.582 -1.129 -2.067 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -6.339 0.097 -5.103 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.544 1.185 -1.194 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -6.288 2.386 -4.247 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.895 2.943 -2.303 1.00 0.00 H new ATOM 935 N THR A 60 -4.361 -4.877 -4.702 1.00 0.00 N ATOM 936 CA THR A 60 -4.455 -6.302 -4.300 1.00 0.00 C ATOM 937 C THR A 60 -3.090 -6.940 -4.448 1.00 0.00 C ATOM 938 O THR A 60 -2.660 -7.706 -3.614 1.00 0.00 O ATOM 939 CB THR A 60 -5.473 -7.013 -5.183 1.00 0.00 C ATOM 940 OG1 THR A 60 -4.938 -7.175 -6.491 1.00 0.00 O ATOM 941 CG2 THR A 60 -6.738 -6.163 -5.244 1.00 0.00 C ATOM 0 H THR A 60 -4.875 -4.627 -5.547 1.00 0.00 H new ATOM 0 HA THR A 60 -4.780 -6.381 -3.263 1.00 0.00 H new ATOM 0 HB THR A 60 -5.705 -7.996 -4.773 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.643 -6.306 -6.834 1.00 0.00 H new ATOM 0 HG21 THR A 60 -7.479 -6.657 -5.873 1.00 0.00 H new ATOM 0 HG22 THR A 60 -7.141 -6.038 -4.239 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.500 -5.186 -5.664 1.00 0.00 H new ATOM 949 N SER A 61 -2.391 -6.611 -5.490 1.00 0.00 N ATOM 950 CA SER A 61 -1.033 -7.182 -5.660 1.00 0.00 C ATOM 951 C SER A 61 -0.093 -6.483 -4.676 1.00 0.00 C ATOM 952 O SER A 61 0.938 -7.024 -4.259 1.00 0.00 O ATOM 953 CB SER A 61 -0.547 -6.919 -7.088 1.00 0.00 C ATOM 954 OG SER A 61 0.493 -7.834 -7.406 1.00 0.00 O ATOM 0 H SER A 61 -2.697 -5.976 -6.227 1.00 0.00 H new ATOM 0 HA SER A 61 -1.050 -8.256 -5.475 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.372 -7.030 -7.791 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.186 -5.895 -7.179 1.00 0.00 H new ATOM 0 HG SER A 61 0.805 -7.669 -8.320 1.00 0.00 H new ATOM 960 N CYS A 62 -0.494 -5.326 -4.207 1.00 0.00 N ATOM 961 CA CYS A 62 0.336 -4.611 -3.208 1.00 0.00 C ATOM 962 C CYS A 62 0.245 -5.382 -1.915 1.00 0.00 C ATOM 963 O CYS A 62 1.184 -5.481 -1.152 1.00 0.00 O ATOM 964 CB CYS A 62 -0.199 -3.191 -3.005 1.00 0.00 C ATOM 965 SG CYS A 62 1.002 -2.226 -2.053 1.00 0.00 S ATOM 0 H CYS A 62 -1.357 -4.854 -4.476 1.00 0.00 H new ATOM 0 HA CYS A 62 1.370 -4.541 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -0.380 -2.717 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.154 -3.222 -2.481 1.00 0.00 H new ATOM 0 HG CYS A 62 0.867 -2.492 -0.788 1.00 0.00 H new ATOM 971 N ILE A 63 -0.890 -5.956 -1.681 1.00 0.00 N ATOM 972 CA ILE A 63 -1.069 -6.755 -0.462 1.00 0.00 C ATOM 973 C ILE A 63 -0.643 -8.176 -0.769 1.00 0.00 C ATOM 974 O ILE A 63 -0.082 -8.845 0.076 1.00 0.00 O ATOM 975 CB ILE A 63 -2.530 -6.703 -0.024 1.00 0.00 C ATOM 976 CG1 ILE A 63 -2.969 -5.237 0.095 1.00 0.00 C ATOM 977 CG2 ILE A 63 -2.695 -7.400 1.329 1.00 0.00 C ATOM 978 CD1 ILE A 63 -1.875 -4.419 0.776 1.00 0.00 C ATOM 0 H ILE A 63 -1.706 -5.903 -2.290 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.463 -6.361 0.354 1.00 0.00 H new ATOM 0 HB ILE A 63 -3.148 -7.213 -0.763 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.177 -4.829 -0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -3.894 -5.171 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.740 -7.359 1.635 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.383 -8.441 1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.079 -6.898 2.075 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.194 -3.380 0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.688 -4.819 1.772 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.960 -4.473 0.186 1.00 0.00 H new