USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 444 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 8 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.014) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -30:sc= -0.816 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 26 MET CE :methyl 166:sc= -0.968 (180deg=-1.26) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.021 K(o=-0.021,f=-1.1) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0441) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -1.58 K(o=-1.6,f=-3.7!) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 8 2.515 -10.410 -2.486 1.00 0.00 N ATOM 67 CA ASN A 8 3.333 -9.565 -1.622 1.00 0.00 C ATOM 68 C ASN A 8 2.461 -8.612 -0.811 1.00 0.00 C ATOM 69 O ASN A 8 1.731 -7.792 -1.369 1.00 0.00 O ATOM 70 CB ASN A 8 4.339 -8.770 -2.456 1.00 0.00 C ATOM 71 CG ASN A 8 5.239 -9.665 -3.285 1.00 0.00 C ATOM 72 OD1 ASN A 8 6.401 -9.885 -2.941 1.00 0.00 O ATOM 73 ND2 ASN A 8 4.706 -10.187 -4.383 1.00 0.00 N ATOM 0 HA ASN A 8 3.875 -10.211 -0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.802 -8.089 -3.116 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.951 -8.157 -1.794 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.264 -10.798 -4.980 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.739 -9.978 -4.630 1.00 0.00 H new ATOM 80 N THR A 9 2.542 -8.725 0.511 1.00 0.00 N ATOM 81 CA THR A 9 1.761 -7.874 1.400 1.00 0.00 C ATOM 82 C THR A 9 2.618 -6.758 1.987 1.00 0.00 C ATOM 83 O THR A 9 3.806 -6.947 2.249 1.00 0.00 O ATOM 84 CB THR A 9 1.138 -8.686 2.552 1.00 0.00 C ATOM 85 OG1 THR A 9 0.656 -9.941 2.060 1.00 0.00 O ATOM 86 CG2 THR A 9 -0.002 -7.917 3.201 1.00 0.00 C ATOM 0 H THR A 9 3.141 -9.398 0.990 1.00 0.00 H new ATOM 0 HA THR A 9 0.963 -7.438 0.799 1.00 0.00 H new ATOM 0 HB THR A 9 1.909 -8.862 3.303 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.263 -10.452 2.798 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.426 -8.510 4.011 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.375 -6.975 3.600 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.773 -7.714 2.458 1.00 0.00 H new ATOM 94 N TYR A 10 2.009 -5.595 2.190 1.00 0.00 N ATOM 95 CA TYR A 10 2.717 -4.448 2.744 1.00 0.00 C ATOM 96 C TYR A 10 1.921 -3.813 3.881 1.00 0.00 C ATOM 97 O TYR A 10 0.697 -3.703 3.812 1.00 0.00 O ATOM 98 CB TYR A 10 2.983 -3.410 1.652 1.00 0.00 C ATOM 99 CG TYR A 10 3.999 -3.859 0.626 1.00 0.00 C ATOM 100 CD1 TYR A 10 3.747 -4.946 -0.201 1.00 0.00 C ATOM 101 CD2 TYR A 10 5.211 -3.194 0.483 1.00 0.00 C ATOM 102 CE1 TYR A 10 4.672 -5.360 -1.139 1.00 0.00 C ATOM 103 CE2 TYR A 10 6.142 -3.600 -0.454 1.00 0.00 C ATOM 104 CZ TYR A 10 5.868 -4.684 -1.262 1.00 0.00 C ATOM 105 OH TYR A 10 6.792 -5.092 -2.197 1.00 0.00 O ATOM 0 H TYR A 10 1.026 -5.422 1.979 1.00 0.00 H new ATOM 0 HA TYR A 10 3.669 -4.799 3.143 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.046 -3.179 1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.331 -2.487 2.116 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.811 -5.477 -0.109 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.429 -2.346 1.115 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.460 -6.208 -1.773 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.079 -3.072 -0.553 1.00 0.00 H new ATOM 0 HH TYR A 10 6.712 -6.059 -2.336 1.00 0.00 H new ATOM 115 N VAL A 11 2.627 -3.396 4.928 1.00 0.00 N ATOM 116 CA VAL A 11 1.988 -2.770 6.079 1.00 0.00 C ATOM 117 C VAL A 11 2.316 -1.283 6.149 1.00 0.00 C ATOM 118 O VAL A 11 3.464 -0.900 6.370 1.00 0.00 O ATOM 119 CB VAL A 11 2.422 -3.442 7.396 1.00 0.00 C ATOM 120 CG1 VAL A 11 3.911 -3.242 7.632 1.00 0.00 C ATOM 121 CG2 VAL A 11 1.611 -2.901 8.563 1.00 0.00 C ATOM 0 H VAL A 11 3.641 -3.481 5.002 1.00 0.00 H new ATOM 0 HA VAL A 11 0.913 -2.896 5.951 1.00 0.00 H new ATOM 0 HB VAL A 11 2.232 -4.512 7.317 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.199 -3.723 8.567 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.472 -3.683 6.808 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.130 -2.176 7.690 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.931 -3.387 9.485 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.767 -1.825 8.647 1.00 0.00 H new ATOM 0 HG23 VAL A 11 0.553 -3.102 8.395 1.00 0.00 H new ATOM 131 N ALA A 12 1.299 -0.449 5.959 1.00 0.00 N ATOM 132 CA ALA A 12 1.478 0.997 6.002 1.00 0.00 C ATOM 133 C ALA A 12 2.152 1.428 7.301 1.00 0.00 C ATOM 134 O ALA A 12 1.681 1.107 8.393 1.00 0.00 O ATOM 135 CB ALA A 12 0.138 1.700 5.842 1.00 0.00 C ATOM 0 H ALA A 12 0.342 -0.750 5.774 1.00 0.00 H new ATOM 0 HA ALA A 12 2.127 1.283 5.174 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.287 2.779 5.876 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.305 1.425 4.885 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.529 1.400 6.650 1.00 0.00 H new ATOM 141 N LEU A 13 3.256 2.155 7.176 1.00 0.00 N ATOM 142 CA LEU A 13 3.996 2.629 8.340 1.00 0.00 C ATOM 143 C LEU A 13 3.338 3.871 8.934 1.00 0.00 C ATOM 144 O LEU A 13 3.184 3.982 10.151 1.00 0.00 O ATOM 145 CB LEU A 13 5.444 2.940 7.957 1.00 0.00 C ATOM 146 CG LEU A 13 6.224 1.800 7.302 1.00 0.00 C ATOM 147 CD1 LEU A 13 7.368 2.349 6.463 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.748 0.836 8.356 1.00 0.00 C ATOM 0 H LEU A 13 3.659 2.429 6.280 1.00 0.00 H new ATOM 0 HA LEU A 13 3.987 1.840 9.092 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.444 3.792 7.277 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.978 3.250 8.855 1.00 0.00 H new ATOM 0 HG LEU A 13 5.547 1.254 6.644 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.912 1.523 6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.969 2.998 5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.044 2.920 7.099 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.300 0.031 7.871 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.409 1.369 9.040 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.911 0.416 8.914 1.00 0.00 H new ATOM 160 N TYR A 14 2.950 4.800 8.069 1.00 0.00 N ATOM 161 CA TYR A 14 2.308 6.033 8.508 1.00 0.00 C ATOM 162 C TYR A 14 1.014 6.278 7.738 1.00 0.00 C ATOM 163 O TYR A 14 0.754 5.639 6.718 1.00 0.00 O ATOM 164 CB TYR A 14 3.256 7.220 8.324 1.00 0.00 C ATOM 165 CG TYR A 14 4.714 6.864 8.511 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.272 6.782 9.781 1.00 0.00 C ATOM 167 CD2 TYR A 14 5.533 6.609 7.418 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.604 6.459 9.956 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.865 6.284 7.583 1.00 0.00 C ATOM 170 CZ TYR A 14 7.396 6.210 8.854 1.00 0.00 C ATOM 171 OH TYR A 14 8.722 5.886 9.025 1.00 0.00 O ATOM 0 H TYR A 14 3.069 4.723 7.059 1.00 0.00 H new ATOM 0 HA TYR A 14 2.066 5.930 9.566 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.117 7.634 7.325 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.988 8.002 9.034 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.654 6.974 10.646 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.121 6.666 6.421 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.023 6.402 10.950 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.487 6.089 6.722 1.00 0.00 H new ATOM 0 HH TYR A 14 9.139 5.740 8.150 1.00 0.00 H new ATOM 181 N LYS A 15 0.206 7.210 8.233 1.00 0.00 N ATOM 182 CA LYS A 15 -1.061 7.543 7.593 1.00 0.00 C ATOM 183 C LYS A 15 -0.836 8.420 6.365 1.00 0.00 C ATOM 184 O LYS A 15 -0.047 9.364 6.400 1.00 0.00 O ATOM 185 CB LYS A 15 -1.983 8.259 8.582 1.00 0.00 C ATOM 186 CG LYS A 15 -3.134 8.995 7.918 1.00 0.00 C ATOM 187 CD LYS A 15 -4.069 9.610 8.945 1.00 0.00 C ATOM 188 CE LYS A 15 -4.960 10.674 8.321 1.00 0.00 C ATOM 189 NZ LYS A 15 -6.216 10.093 7.772 1.00 0.00 N ATOM 0 H LYS A 15 0.407 7.748 9.076 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.533 6.614 7.273 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.386 7.529 9.284 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.396 8.970 9.164 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.741 9.777 7.268 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.691 8.305 7.285 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.688 8.830 9.388 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.485 10.051 9.753 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.205 11.427 9.070 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.416 11.182 7.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.796 10.850 7.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.983 9.392 7.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.748 9.630 8.537 1.00 0.00 H new ATOM 203 N PHE A 16 -1.535 8.101 5.280 1.00 0.00 N ATOM 204 CA PHE A 16 -1.411 8.860 4.041 1.00 0.00 C ATOM 205 C PHE A 16 -2.638 9.740 3.818 1.00 0.00 C ATOM 206 O PHE A 16 -3.758 9.362 4.161 1.00 0.00 O ATOM 207 CB PHE A 16 -1.227 7.913 2.854 1.00 0.00 C ATOM 208 CG PHE A 16 -0.894 8.619 1.570 1.00 0.00 C ATOM 209 CD1 PHE A 16 0.424 8.869 1.223 1.00 0.00 C ATOM 210 CD2 PHE A 16 -1.899 9.032 0.711 1.00 0.00 C ATOM 211 CE1 PHE A 16 0.733 9.517 0.042 1.00 0.00 C ATOM 212 CE2 PHE A 16 -1.596 9.681 -0.471 1.00 0.00 C ATOM 213 CZ PHE A 16 -0.278 9.925 -0.805 1.00 0.00 C ATOM 0 H PHE A 16 -2.193 7.323 5.234 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.534 9.502 4.124 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.433 7.203 3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.141 7.335 2.715 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.219 8.554 1.883 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.931 8.845 0.968 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.764 9.704 -0.218 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.389 9.997 -1.133 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.039 10.434 -1.727 1.00 0.00 H new ATOM 223 N VAL A 17 -2.417 10.917 3.241 1.00 0.00 N ATOM 224 CA VAL A 17 -3.503 11.852 2.971 1.00 0.00 C ATOM 225 C VAL A 17 -3.609 12.156 1.481 1.00 0.00 C ATOM 226 O VAL A 17 -2.932 13.039 0.953 1.00 0.00 O ATOM 227 CB VAL A 17 -3.312 13.172 3.741 1.00 0.00 C ATOM 228 CG1 VAL A 17 -4.416 14.159 3.392 1.00 0.00 C ATOM 229 CG2 VAL A 17 -3.272 12.913 5.240 1.00 0.00 C ATOM 0 H VAL A 17 -1.496 11.246 2.952 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.423 11.374 3.307 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.359 13.610 3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.264 15.086 3.946 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.393 14.368 2.322 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.383 13.732 3.658 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.136 13.856 5.769 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.208 12.452 5.555 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.443 12.245 5.472 1.00 0.00 H new ATOM 239 N PRO A 18 -4.479 11.409 0.785 1.00 0.00 N ATOM 240 CA PRO A 18 -4.695 11.581 -0.655 1.00 0.00 C ATOM 241 C PRO A 18 -5.406 12.890 -0.982 1.00 0.00 C ATOM 242 O PRO A 18 -6.498 13.155 -0.480 1.00 0.00 O ATOM 243 CB PRO A 18 -5.576 10.386 -1.027 1.00 0.00 C ATOM 244 CG PRO A 18 -6.280 10.027 0.236 1.00 0.00 C ATOM 245 CD PRO A 18 -5.318 10.340 1.349 1.00 0.00 C ATOM 0 HA PRO A 18 -3.755 11.623 -1.206 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.283 10.646 -1.815 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.978 9.553 -1.397 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.202 10.598 0.345 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.555 8.972 0.243 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.838 10.670 2.248 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.725 9.468 1.625 1.00 0.00 H new ATOM 253 N GLN A 19 -4.780 13.703 -1.827 1.00 0.00 N ATOM 254 CA GLN A 19 -5.355 14.984 -2.220 1.00 0.00 C ATOM 255 C GLN A 19 -6.449 14.792 -3.266 1.00 0.00 C ATOM 256 O GLN A 19 -7.411 15.557 -3.318 1.00 0.00 O ATOM 257 CB GLN A 19 -4.266 15.909 -2.767 1.00 0.00 C ATOM 258 CG GLN A 19 -4.808 17.185 -3.390 1.00 0.00 C ATOM 259 CD GLN A 19 -4.942 18.313 -2.386 1.00 0.00 C ATOM 260 OE1 GLN A 19 -5.708 18.219 -1.427 1.00 0.00 O ATOM 261 NE2 GLN A 19 -4.195 19.390 -2.602 1.00 0.00 N ATOM 0 H GLN A 19 -3.876 13.498 -2.252 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.800 15.441 -1.336 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.584 16.171 -1.958 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.684 15.369 -3.514 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.147 17.499 -4.198 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.782 16.982 -3.835 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.573 19.426 -3.410 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.243 20.181 -1.960 1.00 0.00 H new ATOM 270 N GLU A 20 -6.293 13.766 -4.096 1.00 0.00 N ATOM 271 CA GLU A 20 -7.267 13.476 -5.141 1.00 0.00 C ATOM 272 C GLU A 20 -7.623 11.992 -5.156 1.00 0.00 C ATOM 273 O GLU A 20 -6.851 11.153 -4.694 1.00 0.00 O ATOM 274 CB GLU A 20 -6.723 13.895 -6.509 1.00 0.00 C ATOM 275 CG GLU A 20 -6.405 15.377 -6.609 1.00 0.00 C ATOM 276 CD GLU A 20 -7.644 16.226 -6.821 1.00 0.00 C ATOM 277 OE1 GLU A 20 -8.476 15.859 -7.677 1.00 0.00 O ATOM 278 OE2 GLU A 20 -7.780 17.258 -6.131 1.00 0.00 O ATOM 0 H GLU A 20 -5.502 13.122 -4.065 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.170 14.047 -4.928 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.820 13.323 -6.722 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.453 13.636 -7.276 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.900 15.699 -5.698 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.711 15.541 -7.433 1.00 0.00 H new ATOM 285 N ASN A 21 -8.798 11.676 -5.691 1.00 0.00 N ATOM 286 CA ASN A 21 -9.258 10.294 -5.765 1.00 0.00 C ATOM 287 C ASN A 21 -8.119 9.364 -6.173 1.00 0.00 C ATOM 288 O ASN A 21 -7.855 8.363 -5.508 1.00 0.00 O ATOM 289 CB ASN A 21 -10.413 10.172 -6.761 1.00 0.00 C ATOM 290 CG ASN A 21 -11.739 10.601 -6.164 1.00 0.00 C ATOM 291 OD1 ASN A 21 -11.886 11.730 -5.696 1.00 0.00 O ATOM 292 ND2 ASN A 21 -12.713 9.698 -6.176 1.00 0.00 N ATOM 0 H ASN A 21 -9.449 12.358 -6.080 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.608 9.999 -4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.198 10.782 -7.638 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.488 9.139 -7.101 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.627 9.929 -5.787 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.547 8.774 -6.574 1.00 0.00 H new ATOM 299 N GLU A 22 -7.449 9.703 -7.270 1.00 0.00 N ATOM 300 CA GLU A 22 -6.339 8.898 -7.766 1.00 0.00 C ATOM 301 C GLU A 22 -5.505 8.350 -6.611 1.00 0.00 C ATOM 302 O GLU A 22 -5.113 7.183 -6.613 1.00 0.00 O ATOM 303 CB GLU A 22 -5.455 9.727 -8.699 1.00 0.00 C ATOM 304 CG GLU A 22 -6.210 10.342 -9.866 1.00 0.00 C ATOM 305 CD GLU A 22 -6.918 9.303 -10.714 1.00 0.00 C ATOM 306 OE1 GLU A 22 -6.224 8.472 -11.335 1.00 0.00 O ATOM 307 OE2 GLU A 22 -8.166 9.322 -10.756 1.00 0.00 O ATOM 0 H GLU A 22 -7.655 10.529 -7.832 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.754 8.058 -8.322 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.981 10.523 -8.124 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.657 9.094 -9.087 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.941 11.055 -9.486 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.514 10.902 -10.490 1.00 0.00 H new ATOM 314 N ASP A 23 -5.238 9.202 -5.626 1.00 0.00 N ATOM 315 CA ASP A 23 -4.452 8.804 -4.464 1.00 0.00 C ATOM 316 C ASP A 23 -5.251 7.872 -3.560 1.00 0.00 C ATOM 317 O ASP A 23 -6.482 7.852 -3.603 1.00 0.00 O ATOM 318 CB ASP A 23 -4.005 10.038 -3.678 1.00 0.00 C ATOM 319 CG ASP A 23 -3.137 10.967 -4.504 1.00 0.00 C ATOM 320 OD1 ASP A 23 -1.904 10.768 -4.520 1.00 0.00 O ATOM 321 OD2 ASP A 23 -3.690 11.894 -5.133 1.00 0.00 O ATOM 0 H ASP A 23 -5.554 10.172 -5.610 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.571 8.269 -4.818 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.883 10.581 -3.329 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.453 9.721 -2.793 1.00 0.00 H new ATOM 326 N LEU A 24 -4.545 7.100 -2.742 1.00 0.00 N ATOM 327 CA LEU A 24 -5.188 6.163 -1.827 1.00 0.00 C ATOM 328 C LEU A 24 -4.868 6.511 -0.377 1.00 0.00 C ATOM 329 O LEU A 24 -3.750 6.913 -0.058 1.00 0.00 O ATOM 330 CB LEU A 24 -4.739 4.733 -2.131 1.00 0.00 C ATOM 331 CG LEU A 24 -4.796 3.749 -0.962 1.00 0.00 C ATOM 332 CD1 LEU A 24 -6.233 3.342 -0.675 1.00 0.00 C ATOM 333 CD2 LEU A 24 -3.941 2.524 -1.254 1.00 0.00 C ATOM 0 H LEU A 24 -3.526 7.104 -2.693 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.266 6.237 -1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.358 4.343 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.715 4.766 -2.502 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.397 4.244 -0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.253 2.642 0.160 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.818 4.226 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.660 2.866 -1.558 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.993 1.835 -0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.310 2.028 -2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.906 2.831 -1.408 1.00 0.00 H new ATOM 345 N GLU A 25 -5.857 6.352 0.497 1.00 0.00 N ATOM 346 CA GLU A 25 -5.679 6.649 1.913 1.00 0.00 C ATOM 347 C GLU A 25 -5.324 5.386 2.693 1.00 0.00 C ATOM 348 O GLU A 25 -5.910 4.326 2.477 1.00 0.00 O ATOM 349 CB GLU A 25 -6.950 7.277 2.489 1.00 0.00 C ATOM 350 CG GLU A 25 -6.734 7.977 3.820 1.00 0.00 C ATOM 351 CD GLU A 25 -7.930 8.808 4.243 1.00 0.00 C ATOM 352 OE1 GLU A 25 -8.295 9.743 3.500 1.00 0.00 O ATOM 353 OE2 GLU A 25 -8.500 8.524 5.317 1.00 0.00 O ATOM 0 H GLU A 25 -6.789 6.019 0.249 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.857 7.358 2.009 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.348 7.994 1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.704 6.500 2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.524 7.233 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.856 8.620 3.750 1.00 0.00 H new ATOM 360 N MET A 26 -4.361 5.509 3.600 1.00 0.00 N ATOM 361 CA MET A 26 -3.928 4.378 4.413 1.00 0.00 C ATOM 362 C MET A 26 -3.573 4.829 5.826 1.00 0.00 C ATOM 363 O MET A 26 -3.246 5.994 6.053 1.00 0.00 O ATOM 364 CB MET A 26 -2.724 3.690 3.767 1.00 0.00 C ATOM 365 CG MET A 26 -1.847 4.632 2.958 1.00 0.00 C ATOM 366 SD MET A 26 -0.574 3.764 2.022 1.00 0.00 S ATOM 367 CE MET A 26 0.895 4.639 2.557 1.00 0.00 C ATOM 0 H MET A 26 -3.866 6.380 3.791 1.00 0.00 H new ATOM 0 HA MET A 26 -4.753 3.669 4.474 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.121 3.225 4.546 1.00 0.00 H new ATOM 0 HB3 MET A 26 -3.079 2.890 3.118 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.471 5.203 2.271 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.374 5.348 3.630 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.781 4.073 2.269 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.924 5.622 2.088 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.875 4.755 3.641 1.00 0.00 H new ATOM 377 N ARG A 27 -3.639 3.899 6.773 1.00 0.00 N ATOM 378 CA ARG A 27 -3.327 4.202 8.165 1.00 0.00 C ATOM 379 C ARG A 27 -2.214 3.294 8.682 1.00 0.00 C ATOM 380 O ARG A 27 -1.994 2.192 8.179 1.00 0.00 O ATOM 381 CB ARG A 27 -4.574 4.044 9.036 1.00 0.00 C ATOM 382 CG ARG A 27 -4.743 2.647 9.610 1.00 0.00 C ATOM 383 CD ARG A 27 -5.892 2.588 10.605 1.00 0.00 C ATOM 384 NE ARG A 27 -6.300 1.215 10.890 1.00 0.00 N ATOM 385 CZ ARG A 27 -7.076 0.877 11.913 1.00 0.00 C ATOM 386 NH1 ARG A 27 -7.526 1.806 12.745 1.00 0.00 N ATOM 387 NH2 ARG A 27 -7.404 -0.394 12.106 1.00 0.00 N ATOM 0 H ARG A 27 -3.906 2.929 6.602 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.984 5.235 8.218 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.528 4.761 9.856 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.454 4.293 8.444 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.924 1.940 8.801 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.819 2.340 10.101 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.594 3.077 11.532 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.742 3.144 10.210 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.971 0.475 10.269 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.276 2.784 12.600 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.122 1.542 13.530 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.060 -1.112 11.468 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.000 -0.653 12.892 1.00 0.00 H new ATOM 401 N PRO A 28 -1.493 3.768 9.709 1.00 0.00 N ATOM 402 CA PRO A 28 -0.391 3.015 10.316 1.00 0.00 C ATOM 403 C PRO A 28 -0.880 1.797 11.092 1.00 0.00 C ATOM 404 O PRO A 28 -1.262 1.903 12.257 1.00 0.00 O ATOM 405 CB PRO A 28 0.251 4.031 11.264 1.00 0.00 C ATOM 406 CG PRO A 28 -0.842 4.990 11.590 1.00 0.00 C ATOM 407 CD PRO A 28 -1.699 5.074 10.358 1.00 0.00 C ATOM 0 HA PRO A 28 0.294 2.618 9.567 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.634 3.547 12.163 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.093 4.536 10.791 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.422 4.645 12.446 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.438 5.968 11.852 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.747 5.237 10.608 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.394 5.897 9.711 1.00 0.00 H new ATOM 415 N GLY A 29 -0.864 0.639 10.439 1.00 0.00 N ATOM 416 CA GLY A 29 -1.307 -0.583 11.084 1.00 0.00 C ATOM 417 C GLY A 29 -2.273 -1.375 10.225 1.00 0.00 C ATOM 418 O GLY A 29 -2.868 -2.349 10.684 1.00 0.00 O ATOM 0 H GLY A 29 -0.552 0.525 9.475 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.441 -1.202 11.316 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.786 -0.337 12.032 1.00 0.00 H new ATOM 422 N ASP A 30 -2.430 -0.955 8.974 1.00 0.00 N ATOM 423 CA ASP A 30 -3.331 -1.631 8.048 1.00 0.00 C ATOM 424 C ASP A 30 -2.556 -2.550 7.109 1.00 0.00 C ATOM 425 O ASP A 30 -1.329 -2.483 7.033 1.00 0.00 O ATOM 426 CB ASP A 30 -4.127 -0.607 7.237 1.00 0.00 C ATOM 427 CG ASP A 30 -5.433 -0.227 7.907 1.00 0.00 C ATOM 428 OD1 ASP A 30 -5.702 -0.737 9.015 1.00 0.00 O ATOM 429 OD2 ASP A 30 -6.185 0.581 7.324 1.00 0.00 O ATOM 0 H ASP A 30 -1.945 -0.150 8.578 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.023 -2.238 8.632 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.522 0.288 7.093 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.335 -1.014 6.247 1.00 0.00 H new ATOM 434 N ILE A 31 -3.280 -3.408 6.398 1.00 0.00 N ATOM 435 CA ILE A 31 -2.660 -4.340 5.464 1.00 0.00 C ATOM 436 C ILE A 31 -3.041 -4.011 4.025 1.00 0.00 C ATOM 437 O ILE A 31 -4.211 -4.089 3.649 1.00 0.00 O ATOM 438 CB ILE A 31 -3.061 -5.795 5.771 1.00 0.00 C ATOM 439 CG1 ILE A 31 -2.812 -6.115 7.246 1.00 0.00 C ATOM 440 CG2 ILE A 31 -2.292 -6.756 4.877 1.00 0.00 C ATOM 441 CD1 ILE A 31 -1.346 -6.154 7.617 1.00 0.00 C ATOM 0 H ILE A 31 -4.296 -3.477 6.451 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.582 -4.237 5.584 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.125 -5.914 5.568 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.314 -5.368 7.861 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.264 -7.079 7.482 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.586 -7.780 5.106 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.515 -6.539 3.832 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.222 -6.638 5.051 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.245 -6.386 8.677 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.842 -6.920 7.028 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.893 -5.184 7.413 1.00 0.00 H new ATOM 453 N ILE A 32 -2.046 -3.646 3.224 1.00 0.00 N ATOM 454 CA ILE A 32 -2.277 -3.309 1.824 1.00 0.00 C ATOM 455 C ILE A 32 -1.787 -4.421 0.903 1.00 0.00 C ATOM 456 O ILE A 32 -0.709 -4.981 1.104 1.00 0.00 O ATOM 457 CB ILE A 32 -1.575 -1.993 1.439 1.00 0.00 C ATOM 458 CG1 ILE A 32 -2.122 -0.834 2.276 1.00 0.00 C ATOM 459 CG2 ILE A 32 -1.755 -1.712 -0.045 1.00 0.00 C ATOM 460 CD1 ILE A 32 -1.366 -0.612 3.567 1.00 0.00 C ATOM 0 H ILE A 32 -1.072 -3.576 3.520 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.353 -3.187 1.702 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.509 -2.093 1.644 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.088 0.080 1.683 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.170 -1.026 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.254 -0.779 -0.302 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.323 -2.528 -0.625 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.818 -1.628 -0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.808 0.224 4.108 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.421 -1.511 4.180 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.323 -0.389 3.344 1.00 0.00 H new ATOM 472 N THR A 33 -2.587 -4.737 -0.111 1.00 0.00 N ATOM 473 CA THR A 33 -2.236 -5.782 -1.064 1.00 0.00 C ATOM 474 C THR A 33 -1.607 -5.191 -2.321 1.00 0.00 C ATOM 475 O THR A 33 -2.299 -4.615 -3.162 1.00 0.00 O ATOM 476 CB THR A 33 -3.469 -6.615 -1.464 1.00 0.00 C ATOM 477 OG1 THR A 33 -4.160 -7.060 -0.292 1.00 0.00 O ATOM 478 CG2 THR A 33 -3.061 -7.815 -2.305 1.00 0.00 C ATOM 0 H THR A 33 -3.482 -4.284 -0.293 1.00 0.00 H new ATOM 0 HA THR A 33 -1.513 -6.431 -0.569 1.00 0.00 H new ATOM 0 HB THR A 33 -4.130 -5.984 -2.057 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.943 -7.587 -0.554 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.948 -8.388 -2.576 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.561 -7.472 -3.210 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.382 -8.446 -1.732 1.00 0.00 H new ATOM 486 N LEU A 34 -0.293 -5.336 -2.443 1.00 0.00 N ATOM 487 CA LEU A 34 0.430 -4.817 -3.599 1.00 0.00 C ATOM 488 C LEU A 34 -0.008 -5.523 -4.878 1.00 0.00 C ATOM 489 O LEU A 34 0.240 -6.716 -5.057 1.00 0.00 O ATOM 490 CB LEU A 34 1.938 -4.986 -3.401 1.00 0.00 C ATOM 491 CG LEU A 34 2.833 -4.127 -4.294 1.00 0.00 C ATOM 492 CD1 LEU A 34 2.629 -2.650 -3.993 1.00 0.00 C ATOM 493 CD2 LEU A 34 4.294 -4.513 -4.114 1.00 0.00 C ATOM 0 H LEU A 34 0.294 -5.809 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 34 0.199 -3.756 -3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.175 -4.762 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.191 -6.033 -3.567 1.00 0.00 H new ATOM 0 HG LEU A 34 2.556 -4.306 -5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.275 -2.055 -4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.588 -2.382 -4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.878 -2.453 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.917 -3.891 -4.757 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.584 -4.364 -3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.429 -5.561 -4.381 1.00 0.00 H new ATOM 505 N LEU A 35 -0.659 -4.778 -5.765 1.00 0.00 N ATOM 506 CA LEU A 35 -1.130 -5.332 -7.030 1.00 0.00 C ATOM 507 C LEU A 35 -0.166 -4.999 -8.163 1.00 0.00 C ATOM 508 O LEU A 35 0.288 -5.887 -8.885 1.00 0.00 O ATOM 509 CB LEU A 35 -2.525 -4.794 -7.356 1.00 0.00 C ATOM 510 CG LEU A 35 -3.531 -4.794 -6.205 1.00 0.00 C ATOM 511 CD1 LEU A 35 -4.746 -3.950 -6.558 1.00 0.00 C ATOM 512 CD2 LEU A 35 -3.949 -6.216 -5.862 1.00 0.00 C ATOM 0 H LEU A 35 -0.873 -3.790 -5.632 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.180 -6.416 -6.928 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.422 -3.772 -7.722 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.938 -5.385 -8.173 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.052 -4.356 -5.329 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.451 -3.962 -5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.432 -2.925 -6.753 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.226 -4.358 -7.447 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.665 -6.197 -5.041 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.409 -6.680 -6.734 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.072 -6.791 -5.565 1.00 0.00 H new ATOM 524 N GLU A 36 0.144 -3.715 -8.312 1.00 0.00 N ATOM 525 CA GLU A 36 1.056 -3.266 -9.357 1.00 0.00 C ATOM 526 C GLU A 36 2.364 -2.758 -8.757 1.00 0.00 C ATOM 527 O GLU A 36 2.367 -1.843 -7.934 1.00 0.00 O ATOM 528 CB GLU A 36 0.405 -2.163 -10.195 1.00 0.00 C ATOM 529 CG GLU A 36 0.983 -2.040 -11.594 1.00 0.00 C ATOM 530 CD GLU A 36 2.151 -1.075 -11.659 1.00 0.00 C ATOM 531 OE1 GLU A 36 2.782 -0.834 -10.609 1.00 0.00 O ATOM 532 OE2 GLU A 36 2.435 -0.561 -12.762 1.00 0.00 O ATOM 0 H GLU A 36 -0.223 -2.968 -7.722 1.00 0.00 H new ATOM 0 HA GLU A 36 1.277 -4.118 -10.000 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.665 -2.358 -10.269 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.520 -1.210 -9.678 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.308 -3.022 -11.936 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.202 -1.707 -12.278 1.00 0.00 H new ATOM 539 N ASP A 37 3.472 -3.359 -9.174 1.00 0.00 N ATOM 540 CA ASP A 37 4.787 -2.969 -8.679 1.00 0.00 C ATOM 541 C ASP A 37 5.726 -2.636 -9.834 1.00 0.00 C ATOM 542 O ASP A 37 6.931 -2.876 -9.757 1.00 0.00 O ATOM 543 CB ASP A 37 5.387 -4.087 -7.824 1.00 0.00 C ATOM 544 CG ASP A 37 5.894 -5.245 -8.660 1.00 0.00 C ATOM 545 OD1 ASP A 37 5.058 -6.014 -9.179 1.00 0.00 O ATOM 546 OD2 ASP A 37 7.128 -5.384 -8.794 1.00 0.00 O ATOM 0 H ASP A 37 3.486 -4.119 -9.854 1.00 0.00 H new ATOM 0 HA ASP A 37 4.666 -2.077 -8.064 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.207 -3.685 -7.229 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.634 -4.450 -7.125 1.00 0.00 H new ATOM 551 N SER A 38 5.166 -2.082 -10.905 1.00 0.00 N ATOM 552 CA SER A 38 5.952 -1.720 -12.078 1.00 0.00 C ATOM 553 C SER A 38 6.849 -0.522 -11.783 1.00 0.00 C ATOM 554 O SER A 38 7.992 -0.462 -12.233 1.00 0.00 O ATOM 555 CB SER A 38 5.031 -1.405 -13.258 1.00 0.00 C ATOM 556 OG SER A 38 5.710 -1.562 -14.492 1.00 0.00 O ATOM 0 H SER A 38 4.171 -1.874 -10.984 1.00 0.00 H new ATOM 0 HA SER A 38 6.584 -2.569 -12.337 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.163 -2.063 -13.231 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.660 -0.384 -13.171 1.00 0.00 H new ATOM 0 HG SER A 38 5.099 -1.356 -15.230 1.00 0.00 H new ATOM 562 N ASN A 39 6.320 0.432 -11.024 1.00 0.00 N ATOM 563 CA ASN A 39 7.071 1.631 -10.668 1.00 0.00 C ATOM 564 C ASN A 39 8.115 1.322 -9.600 1.00 0.00 C ATOM 565 O ASN A 39 8.294 0.169 -9.209 1.00 0.00 O ATOM 566 CB ASN A 39 6.122 2.723 -10.169 1.00 0.00 C ATOM 567 CG ASN A 39 5.300 3.331 -11.289 1.00 0.00 C ATOM 568 OD1 ASN A 39 5.749 3.407 -12.433 1.00 0.00 O ATOM 569 ND2 ASN A 39 4.089 3.767 -10.964 1.00 0.00 N ATOM 0 H ASN A 39 5.374 0.398 -10.643 1.00 0.00 H new ATOM 0 HA ASN A 39 7.585 1.986 -11.561 1.00 0.00 H new ATOM 0 HB2 ASN A 39 5.453 2.304 -9.418 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.700 3.507 -9.679 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.490 4.185 -11.675 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.758 3.684 -10.003 1.00 0.00 H new ATOM 576 N GLU A 40 8.801 2.360 -9.133 1.00 0.00 N ATOM 577 CA GLU A 40 9.828 2.198 -8.110 1.00 0.00 C ATOM 578 C GLU A 40 9.598 3.165 -6.951 1.00 0.00 C ATOM 579 O GLU A 40 9.721 2.792 -5.784 1.00 0.00 O ATOM 580 CB GLU A 40 11.217 2.425 -8.710 1.00 0.00 C ATOM 581 CG GLU A 40 11.344 3.732 -9.475 1.00 0.00 C ATOM 582 CD GLU A 40 10.532 3.739 -10.756 1.00 0.00 C ATOM 583 OE1 GLU A 40 10.887 2.986 -11.687 1.00 0.00 O ATOM 584 OE2 GLU A 40 9.542 4.497 -10.827 1.00 0.00 O ATOM 0 H GLU A 40 8.665 3.321 -9.446 1.00 0.00 H new ATOM 0 HA GLU A 40 9.767 1.179 -7.728 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.956 2.409 -7.909 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.454 1.598 -9.379 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.018 4.555 -8.838 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.393 3.909 -9.713 1.00 0.00 H new ATOM 591 N ASP A 41 9.265 4.407 -7.282 1.00 0.00 N ATOM 592 CA ASP A 41 9.017 5.428 -6.270 1.00 0.00 C ATOM 593 C ASP A 41 7.697 5.170 -5.550 1.00 0.00 C ATOM 594 O ASP A 41 7.645 5.142 -4.321 1.00 0.00 O ATOM 595 CB ASP A 41 9.001 6.817 -6.910 1.00 0.00 C ATOM 596 CG ASP A 41 10.274 7.116 -7.678 1.00 0.00 C ATOM 597 OD1 ASP A 41 11.280 7.486 -7.038 1.00 0.00 O ATOM 598 OD2 ASP A 41 10.263 6.978 -8.919 1.00 0.00 O ATOM 0 H ASP A 41 9.160 4.732 -8.243 1.00 0.00 H new ATOM 0 HA ASP A 41 9.824 5.383 -5.538 1.00 0.00 H new ATOM 0 HB2 ASP A 41 8.147 6.894 -7.584 1.00 0.00 H new ATOM 0 HB3 ASP A 41 8.863 7.570 -6.134 1.00 0.00 H new ATOM 603 N TRP A 42 6.634 4.984 -6.324 1.00 0.00 N ATOM 604 CA TRP A 42 5.313 4.731 -5.759 1.00 0.00 C ATOM 605 C TRP A 42 4.745 3.413 -6.275 1.00 0.00 C ATOM 606 O TRP A 42 4.952 3.048 -7.432 1.00 0.00 O ATOM 607 CB TRP A 42 4.362 5.879 -6.099 1.00 0.00 C ATOM 608 CG TRP A 42 4.623 7.122 -5.303 1.00 0.00 C ATOM 609 CD1 TRP A 42 5.833 7.715 -5.082 1.00 0.00 C ATOM 610 CD2 TRP A 42 3.651 7.922 -4.621 1.00 0.00 C ATOM 611 NE1 TRP A 42 5.673 8.836 -4.304 1.00 0.00 N ATOM 612 CE2 TRP A 42 4.344 8.986 -4.009 1.00 0.00 C ATOM 613 CE3 TRP A 42 2.264 7.846 -4.470 1.00 0.00 C ATOM 614 CZ2 TRP A 42 3.694 9.962 -3.257 1.00 0.00 C ATOM 615 CZ3 TRP A 42 1.621 8.815 -3.723 1.00 0.00 C ATOM 616 CH2 TRP A 42 2.336 9.862 -3.126 1.00 0.00 C ATOM 0 H TRP A 42 6.660 5.004 -7.343 1.00 0.00 H new ATOM 0 HA TRP A 42 5.415 4.662 -4.676 1.00 0.00 H new ATOM 0 HB2 TRP A 42 4.449 6.111 -7.160 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.336 5.554 -5.927 1.00 0.00 H new ATOM 0 HD1 TRP A 42 6.777 7.355 -5.463 1.00 0.00 H new ATOM 0 HE1 TRP A 42 6.422 9.456 -3.996 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.704 7.044 -4.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.243 10.769 -2.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.550 8.764 -3.597 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.804 10.605 -2.551 1.00 0.00 H new ATOM 627 N TRP A 43 4.028 2.704 -5.410 1.00 0.00 N ATOM 628 CA TRP A 43 3.430 1.427 -5.780 1.00 0.00 C ATOM 629 C TRP A 43 1.914 1.471 -5.627 1.00 0.00 C ATOM 630 O TRP A 43 1.377 2.313 -4.906 1.00 0.00 O ATOM 631 CB TRP A 43 4.009 0.301 -4.922 1.00 0.00 C ATOM 632 CG TRP A 43 5.468 0.059 -5.165 1.00 0.00 C ATOM 633 CD1 TRP A 43 6.129 0.165 -6.356 1.00 0.00 C ATOM 634 CD2 TRP A 43 6.446 -0.332 -4.195 1.00 0.00 C ATOM 635 NE1 TRP A 43 7.458 -0.136 -6.184 1.00 0.00 N ATOM 636 CE2 TRP A 43 7.678 -0.444 -4.867 1.00 0.00 C ATOM 637 CE3 TRP A 43 6.400 -0.596 -2.823 1.00 0.00 C ATOM 638 CZ2 TRP A 43 8.852 -0.809 -4.213 1.00 0.00 C ATOM 639 CZ3 TRP A 43 7.566 -0.960 -2.176 1.00 0.00 C ATOM 640 CH2 TRP A 43 8.778 -1.063 -2.871 1.00 0.00 C ATOM 0 H TRP A 43 3.847 2.992 -4.448 1.00 0.00 H new ATOM 0 HA TRP A 43 3.665 1.234 -6.827 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.858 0.542 -3.870 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.458 -0.618 -5.121 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.674 0.444 -7.295 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.166 -0.131 -6.918 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.471 -0.517 -2.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 9.788 -0.889 -4.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.542 -1.169 -1.117 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.672 -1.349 -2.336 1.00 0.00 H new ATOM 651 N LYS A 44 1.227 0.560 -6.308 1.00 0.00 N ATOM 652 CA LYS A 44 -0.228 0.493 -6.246 1.00 0.00 C ATOM 653 C LYS A 44 -0.685 -0.784 -5.548 1.00 0.00 C ATOM 654 O LYS A 44 -0.105 -1.851 -5.743 1.00 0.00 O ATOM 655 CB LYS A 44 -0.822 0.558 -7.655 1.00 0.00 C ATOM 656 CG LYS A 44 -2.334 0.705 -7.671 1.00 0.00 C ATOM 657 CD LYS A 44 -2.905 0.439 -9.054 1.00 0.00 C ATOM 658 CE LYS A 44 -4.406 0.681 -9.093 1.00 0.00 C ATOM 659 NZ LYS A 44 -4.904 0.853 -10.486 1.00 0.00 N ATOM 0 H LYS A 44 1.655 -0.143 -6.910 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.582 1.347 -5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.378 1.398 -8.189 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.547 -0.346 -8.198 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.776 0.012 -6.955 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.606 1.711 -7.351 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.412 1.083 -9.782 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.694 -0.590 -9.344 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.921 -0.157 -8.624 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.646 1.570 -8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.931 1.016 -10.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.431 1.668 -10.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.698 -0.005 -11.037 1.00 0.00 H new ATOM 673 N GLY A 45 -1.731 -0.667 -4.735 1.00 0.00 N ATOM 674 CA GLY A 45 -2.249 -1.820 -4.022 1.00 0.00 C ATOM 675 C GLY A 45 -3.753 -1.764 -3.843 1.00 0.00 C ATOM 676 O GLY A 45 -4.426 -0.925 -4.443 1.00 0.00 O ATOM 0 H GLY A 45 -2.229 0.206 -4.558 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.984 -2.728 -4.565 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.772 -1.883 -3.044 1.00 0.00 H new ATOM 680 N LYS A 46 -4.283 -2.659 -3.018 1.00 0.00 N ATOM 681 CA LYS A 46 -5.717 -2.710 -2.761 1.00 0.00 C ATOM 682 C LYS A 46 -5.999 -2.836 -1.268 1.00 0.00 C ATOM 683 O LYS A 46 -5.481 -3.734 -0.603 1.00 0.00 O ATOM 684 CB LYS A 46 -6.349 -3.885 -3.512 1.00 0.00 C ATOM 685 CG LYS A 46 -7.821 -4.087 -3.196 1.00 0.00 C ATOM 686 CD LYS A 46 -8.492 -4.990 -4.217 1.00 0.00 C ATOM 687 CE LYS A 46 -8.367 -6.456 -3.832 1.00 0.00 C ATOM 688 NZ LYS A 46 -9.293 -6.820 -2.725 1.00 0.00 N ATOM 0 H LYS A 46 -3.740 -3.361 -2.515 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.158 -1.779 -3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.235 -3.724 -4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.805 -4.797 -3.267 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.924 -4.521 -2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.326 -3.121 -3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.546 -4.724 -4.303 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.042 -4.830 -5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.578 -7.079 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.341 -6.666 -3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.328 -7.855 -2.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.953 -6.400 -1.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.245 -6.460 -2.936 1.00 0.00 H new ATOM 702 N ILE A 47 -6.824 -1.934 -0.747 1.00 0.00 N ATOM 703 CA ILE A 47 -7.176 -1.947 0.667 1.00 0.00 C ATOM 704 C ILE A 47 -8.593 -2.469 0.876 1.00 0.00 C ATOM 705 O ILE A 47 -9.389 -2.524 -0.062 1.00 0.00 O ATOM 706 CB ILE A 47 -7.061 -0.543 1.289 1.00 0.00 C ATOM 707 CG1 ILE A 47 -5.619 -0.039 1.202 1.00 0.00 C ATOM 708 CG2 ILE A 47 -7.534 -0.563 2.735 1.00 0.00 C ATOM 709 CD1 ILE A 47 -5.363 1.205 2.023 1.00 0.00 C ATOM 0 H ILE A 47 -7.261 -1.185 -1.283 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.469 -2.613 1.162 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.699 0.139 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.946 -0.829 1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.377 0.167 0.159 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.446 0.437 3.160 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.575 -0.884 2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.920 -1.257 3.309 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.321 1.505 1.914 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.011 2.010 1.676 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.573 0.998 3.072 1.00 0.00 H new ATOM 721 N GLN A 48 -8.902 -2.848 2.112 1.00 0.00 N ATOM 722 CA GLN A 48 -10.225 -3.364 2.444 1.00 0.00 C ATOM 723 C GLN A 48 -11.301 -2.686 1.602 1.00 0.00 C ATOM 724 O GLN A 48 -11.835 -3.279 0.664 1.00 0.00 O ATOM 725 CB GLN A 48 -10.518 -3.157 3.931 1.00 0.00 C ATOM 726 CG GLN A 48 -9.621 -3.974 4.847 1.00 0.00 C ATOM 727 CD GLN A 48 -10.246 -4.220 6.206 1.00 0.00 C ATOM 728 OE1 GLN A 48 -9.867 -3.596 7.198 1.00 0.00 O ATOM 729 NE2 GLN A 48 -11.208 -5.133 6.260 1.00 0.00 N ATOM 0 H GLN A 48 -8.255 -2.808 2.899 1.00 0.00 H new ATOM 0 HA GLN A 48 -10.237 -4.432 2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.403 -2.100 4.172 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -11.558 -3.418 4.128 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.400 -4.931 4.374 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.671 -3.455 4.976 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -11.491 -5.626 5.413 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -11.664 -5.341 7.148 1.00 0.00 H new ATOM 738 N ASP A 49 -11.615 -1.441 1.943 1.00 0.00 N ATOM 739 CA ASP A 49 -12.627 -0.682 1.218 1.00 0.00 C ATOM 740 C ASP A 49 -12.006 0.526 0.524 1.00 0.00 C ATOM 741 O ASP A 49 -12.714 1.426 0.072 1.00 0.00 O ATOM 742 CB ASP A 49 -13.733 -0.226 2.172 1.00 0.00 C ATOM 743 CG ASP A 49 -14.804 -1.281 2.362 1.00 0.00 C ATOM 744 OD1 ASP A 49 -15.682 -1.402 1.482 1.00 0.00 O ATOM 745 OD2 ASP A 49 -14.765 -1.986 3.392 1.00 0.00 O ATOM 0 H ASP A 49 -11.183 -0.936 2.717 1.00 0.00 H new ATOM 0 HA ASP A 49 -13.059 -1.332 0.458 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -13.295 0.022 3.139 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -14.189 0.685 1.786 1.00 0.00 H new ATOM 750 N ARG A 50 -10.680 0.540 0.445 1.00 0.00 N ATOM 751 CA ARG A 50 -9.964 1.639 -0.192 1.00 0.00 C ATOM 752 C ARG A 50 -9.049 1.123 -1.298 1.00 0.00 C ATOM 753 O ARG A 50 -8.603 -0.025 -1.263 1.00 0.00 O ATOM 754 CB ARG A 50 -9.144 2.410 0.845 1.00 0.00 C ATOM 755 CG ARG A 50 -9.974 3.357 1.696 1.00 0.00 C ATOM 756 CD ARG A 50 -9.161 4.563 2.141 1.00 0.00 C ATOM 757 NE ARG A 50 -9.251 5.666 1.188 1.00 0.00 N ATOM 758 CZ ARG A 50 -10.344 6.400 1.015 1.00 0.00 C ATOM 759 NH1 ARG A 50 -11.434 6.150 1.727 1.00 0.00 N ATOM 760 NH2 ARG A 50 -10.348 7.387 0.128 1.00 0.00 N ATOM 0 H ARG A 50 -10.079 -0.197 0.814 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.699 2.310 -0.636 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.637 1.699 1.497 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.369 2.980 0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -10.843 3.691 1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.350 2.827 2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.513 4.897 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.117 4.272 2.261 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.429 5.884 0.624 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -11.434 5.392 2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -12.272 6.715 1.592 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.511 7.582 -0.421 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.188 7.950 -0.004 1.00 0.00 H new ATOM 774 N ILE A 51 -8.774 1.977 -2.278 1.00 0.00 N ATOM 775 CA ILE A 51 -7.912 1.607 -3.394 1.00 0.00 C ATOM 776 C ILE A 51 -7.284 2.839 -4.036 1.00 0.00 C ATOM 777 O ILE A 51 -7.826 3.941 -3.950 1.00 0.00 O ATOM 778 CB ILE A 51 -8.688 0.822 -4.468 1.00 0.00 C ATOM 779 CG1 ILE A 51 -9.468 -0.328 -3.827 1.00 0.00 C ATOM 780 CG2 ILE A 51 -7.735 0.294 -5.531 1.00 0.00 C ATOM 781 CD1 ILE A 51 -10.279 -1.134 -4.817 1.00 0.00 C ATOM 0 H ILE A 51 -9.136 2.930 -2.322 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.125 0.971 -2.988 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.398 1.496 -4.947 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.769 -0.991 -3.317 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -10.136 0.076 -3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.299 -0.258 -6.283 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.220 1.129 -6.005 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.003 -0.368 -5.067 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -10.805 -1.932 -4.292 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.003 -0.484 -5.309 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.614 -1.568 -5.564 1.00 0.00 H new ATOM 793 N GLY A 52 -6.138 2.645 -4.681 1.00 0.00 N ATOM 794 CA GLY A 52 -5.455 3.749 -5.329 1.00 0.00 C ATOM 795 C GLY A 52 -3.947 3.623 -5.254 1.00 0.00 C ATOM 796 O GLY A 52 -3.421 2.563 -4.913 1.00 0.00 O ATOM 0 H GLY A 52 -5.670 1.743 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.761 3.798 -6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.762 4.685 -4.863 1.00 0.00 H new ATOM 800 N PHE A 53 -3.247 4.706 -5.576 1.00 0.00 N ATOM 801 CA PHE A 53 -1.789 4.711 -5.546 1.00 0.00 C ATOM 802 C PHE A 53 -1.274 5.221 -4.203 1.00 0.00 C ATOM 803 O PHE A 53 -1.982 5.921 -3.480 1.00 0.00 O ATOM 804 CB PHE A 53 -1.238 5.579 -6.679 1.00 0.00 C ATOM 805 CG PHE A 53 -1.926 5.356 -7.995 1.00 0.00 C ATOM 806 CD1 PHE A 53 -1.608 4.260 -8.781 1.00 0.00 C ATOM 807 CD2 PHE A 53 -2.892 6.241 -8.446 1.00 0.00 C ATOM 808 CE1 PHE A 53 -2.240 4.053 -9.993 1.00 0.00 C ATOM 809 CE2 PHE A 53 -3.527 6.039 -9.657 1.00 0.00 C ATOM 810 CZ PHE A 53 -3.201 4.942 -10.431 1.00 0.00 C ATOM 0 H PHE A 53 -3.666 5.591 -5.861 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.444 3.686 -5.682 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.334 6.629 -6.401 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.173 5.377 -6.796 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.858 3.560 -8.443 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.152 7.099 -7.844 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.982 3.196 -10.597 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.277 6.738 -9.998 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.697 4.780 -11.377 1.00 0.00 H new ATOM 820 N PHE A 54 -0.037 4.863 -3.876 1.00 0.00 N ATOM 821 CA PHE A 54 0.573 5.282 -2.620 1.00 0.00 C ATOM 822 C PHE A 54 2.092 5.142 -2.680 1.00 0.00 C ATOM 823 O PHE A 54 2.636 4.318 -3.415 1.00 0.00 O ATOM 824 CB PHE A 54 0.019 4.455 -1.458 1.00 0.00 C ATOM 825 CG PHE A 54 0.288 2.983 -1.589 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.493 2.445 -1.167 1.00 0.00 C ATOM 827 CD2 PHE A 54 -0.665 2.136 -2.132 1.00 0.00 C ATOM 828 CE1 PHE A 54 1.744 1.091 -1.287 1.00 0.00 C ATOM 829 CE2 PHE A 54 -0.421 0.781 -2.254 1.00 0.00 C ATOM 830 CZ PHE A 54 0.785 0.258 -1.829 1.00 0.00 C ATOM 0 H PHE A 54 0.563 4.284 -4.463 1.00 0.00 H new ATOM 0 HA PHE A 54 0.328 6.332 -2.459 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.455 4.815 -0.526 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.057 4.615 -1.389 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.245 3.091 -0.739 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.610 2.540 -2.464 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.689 0.685 -0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.172 0.132 -2.681 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.978 -0.801 -1.920 1.00 0.00 H new ATOM 840 N PRO A 55 2.793 5.966 -1.887 1.00 0.00 N ATOM 841 CA PRO A 55 4.258 5.955 -1.831 1.00 0.00 C ATOM 842 C PRO A 55 4.802 4.695 -1.167 1.00 0.00 C ATOM 843 O PRO A 55 4.176 4.137 -0.266 1.00 0.00 O ATOM 844 CB PRO A 55 4.590 7.189 -0.990 1.00 0.00 C ATOM 845 CG PRO A 55 3.380 7.413 -0.150 1.00 0.00 C ATOM 846 CD PRO A 55 2.210 6.974 -0.985 1.00 0.00 C ATOM 0 HA PRO A 55 4.705 5.968 -2.825 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.474 7.022 -0.374 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.799 8.053 -1.621 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.436 6.840 0.776 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.288 8.462 0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.414 6.552 -0.371 1.00 0.00 H new ATOM 0 HD3 PRO A 55 1.777 7.807 -1.539 1.00 0.00 H new ATOM 854 N ALA A 56 5.972 4.252 -1.617 1.00 0.00 N ATOM 855 CA ALA A 56 6.601 3.060 -1.064 1.00 0.00 C ATOM 856 C ALA A 56 7.323 3.375 0.241 1.00 0.00 C ATOM 857 O ALA A 56 7.386 2.541 1.144 1.00 0.00 O ATOM 858 CB ALA A 56 7.569 2.458 -2.073 1.00 0.00 C ATOM 0 H ALA A 56 6.503 4.701 -2.363 1.00 0.00 H new ATOM 0 HA ALA A 56 5.818 2.333 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 56 8.032 1.568 -1.647 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.028 2.187 -2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.341 3.188 -2.316 1.00 0.00 H new ATOM 864 N ASN A 57 7.867 4.584 0.334 1.00 0.00 N ATOM 865 CA ASN A 57 8.586 5.009 1.530 1.00 0.00 C ATOM 866 C ASN A 57 7.659 5.035 2.742 1.00 0.00 C ATOM 867 O ASN A 57 8.104 5.227 3.873 1.00 0.00 O ATOM 868 CB ASN A 57 9.201 6.393 1.315 1.00 0.00 C ATOM 869 CG ASN A 57 8.210 7.513 1.569 1.00 0.00 C ATOM 870 OD1 ASN A 57 7.220 7.655 0.853 1.00 0.00 O ATOM 871 ND2 ASN A 57 8.474 8.315 2.594 1.00 0.00 N ATOM 0 H ASN A 57 7.824 5.287 -0.404 1.00 0.00 H new ATOM 0 HA ASN A 57 9.383 4.290 1.720 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.058 6.513 1.977 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.574 6.467 0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.843 9.086 2.814 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.307 8.160 3.161 1.00 0.00 H new ATOM 878 N PHE A 58 6.368 4.839 2.496 1.00 0.00 N ATOM 879 CA PHE A 58 5.377 4.840 3.567 1.00 0.00 C ATOM 880 C PHE A 58 5.107 3.421 4.059 1.00 0.00 C ATOM 881 O PHE A 58 4.814 3.205 5.235 1.00 0.00 O ATOM 882 CB PHE A 58 4.075 5.482 3.085 1.00 0.00 C ATOM 883 CG PHE A 58 4.020 6.967 3.306 1.00 0.00 C ATOM 884 CD1 PHE A 58 5.146 7.751 3.112 1.00 0.00 C ATOM 885 CD2 PHE A 58 2.843 7.578 3.706 1.00 0.00 C ATOM 886 CE1 PHE A 58 5.099 9.117 3.316 1.00 0.00 C ATOM 887 CE2 PHE A 58 2.790 8.944 3.911 1.00 0.00 C ATOM 888 CZ PHE A 58 3.919 9.714 3.714 1.00 0.00 C ATOM 0 H PHE A 58 5.983 4.678 1.565 1.00 0.00 H new ATOM 0 HA PHE A 58 5.776 5.423 4.397 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.950 5.276 2.022 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.236 5.015 3.601 1.00 0.00 H new ATOM 0 HD1 PHE A 58 6.070 7.289 2.798 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.957 6.980 3.859 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.984 9.717 3.164 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.867 9.408 4.225 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.879 10.782 3.871 1.00 0.00 H new ATOM 898 N VAL A 59 5.207 2.457 3.149 1.00 0.00 N ATOM 899 CA VAL A 59 4.974 1.058 3.489 1.00 0.00 C ATOM 900 C VAL A 59 6.284 0.282 3.550 1.00 0.00 C ATOM 901 O VAL A 59 7.334 0.786 3.152 1.00 0.00 O ATOM 902 CB VAL A 59 4.035 0.382 2.472 1.00 0.00 C ATOM 903 CG1 VAL A 59 2.714 1.130 2.385 1.00 0.00 C ATOM 904 CG2 VAL A 59 4.701 0.300 1.107 1.00 0.00 C ATOM 0 H VAL A 59 5.448 2.619 2.171 1.00 0.00 H new ATOM 0 HA VAL A 59 4.502 1.045 4.471 1.00 0.00 H new ATOM 0 HB VAL A 59 3.828 -0.633 2.813 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.064 0.638 1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.232 1.133 3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.897 2.157 2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.024 -0.180 0.400 1.00 0.00 H new ATOM 0 HG22 VAL A 59 4.938 1.305 0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.619 -0.283 1.184 1.00 0.00 H new ATOM 914 N GLN A 60 6.214 -0.948 4.049 1.00 0.00 N ATOM 915 CA GLN A 60 7.396 -1.794 4.162 1.00 0.00 C ATOM 916 C GLN A 60 7.062 -3.244 3.825 1.00 0.00 C ATOM 917 O GLN A 60 6.402 -3.935 4.602 1.00 0.00 O ATOM 918 CB GLN A 60 7.979 -1.707 5.574 1.00 0.00 C ATOM 919 CG GLN A 60 9.275 -2.484 5.746 1.00 0.00 C ATOM 920 CD GLN A 60 10.476 -1.746 5.187 1.00 0.00 C ATOM 921 OE1 GLN A 60 11.027 -2.126 4.154 1.00 0.00 O ATOM 922 NE2 GLN A 60 10.888 -0.684 5.869 1.00 0.00 N ATOM 0 H GLN A 60 5.352 -1.380 4.381 1.00 0.00 H new ATOM 0 HA GLN A 60 8.138 -1.436 3.448 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.157 -0.660 5.821 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.243 -2.082 6.286 1.00 0.00 H new ATOM 0 HG2 GLN A 60 9.437 -2.684 6.805 1.00 0.00 H new ATOM 0 HG3 GLN A 60 9.184 -3.450 5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.401 -0.405 6.721 1.00 0.00 H new ATOM 0 HE22 GLN A 60 11.691 -0.148 5.541 1.00 0.00 H new ATOM 931 N ARG A 61 7.521 -3.697 2.663 1.00 0.00 N ATOM 932 CA ARG A 61 7.269 -5.064 2.224 1.00 0.00 C ATOM 933 C ARG A 61 7.334 -6.034 3.400 1.00 0.00 C ATOM 934 O ARG A 61 8.288 -6.020 4.178 1.00 0.00 O ATOM 935 CB ARG A 61 8.284 -5.474 1.154 1.00 0.00 C ATOM 936 CG ARG A 61 8.085 -6.889 0.637 1.00 0.00 C ATOM 937 CD ARG A 61 8.743 -7.083 -0.721 1.00 0.00 C ATOM 938 NE ARG A 61 10.179 -7.322 -0.604 1.00 0.00 N ATOM 939 CZ ARG A 61 10.914 -7.867 -1.567 1.00 0.00 C ATOM 940 NH1 ARG A 61 10.351 -8.226 -2.712 1.00 0.00 N ATOM 941 NH2 ARG A 61 12.215 -8.053 -1.385 1.00 0.00 N ATOM 0 H ARG A 61 8.069 -3.138 2.009 1.00 0.00 H new ATOM 0 HA ARG A 61 6.266 -5.103 1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 61 8.219 -4.778 0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 61 9.289 -5.385 1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.502 -7.600 1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 61 7.019 -7.103 0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 61 8.276 -7.924 -1.233 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.571 -6.200 -1.336 1.00 0.00 H new ATOM 0 HE ARG A 61 10.643 -7.056 0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.351 -8.084 -2.855 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.918 -8.644 -3.450 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.651 -7.777 -0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 61 12.779 -8.472 -2.125 1.00 0.00 H new ATOM 955 N LEU A 62 6.313 -6.875 3.522 1.00 0.00 N ATOM 956 CA LEU A 62 6.252 -7.853 4.604 1.00 0.00 C ATOM 957 C LEU A 62 6.945 -9.151 4.203 1.00 0.00 C ATOM 958 O LEU A 62 6.412 -9.935 3.418 1.00 0.00 O ATOM 959 CB LEU A 62 4.798 -8.134 4.983 1.00 0.00 C ATOM 960 CG LEU A 62 4.161 -7.156 5.972 1.00 0.00 C ATOM 961 CD1 LEU A 62 2.647 -7.158 5.824 1.00 0.00 C ATOM 962 CD2 LEU A 62 4.560 -7.504 7.398 1.00 0.00 C ATOM 0 H LEU A 62 5.516 -6.900 2.886 1.00 0.00 H new ATOM 0 HA LEU A 62 6.771 -7.436 5.467 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.200 -8.139 4.072 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.741 -9.137 5.407 1.00 0.00 H new ATOM 0 HG LEU A 62 4.526 -6.154 5.749 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.211 -6.457 6.535 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.380 -6.860 4.810 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.264 -8.159 6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.098 -6.798 8.088 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.224 -8.514 7.634 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.644 -7.450 7.496 1.00 0.00 H new