USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 400 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 TYR OH : rot 180:sc= 0.085 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -109:sc= -1.68! (180deg=-2.99!) USER MOD Single : A 9 THR OG1 : rot 26:sc= 0.0203 USER MOD Single : A 10 SER OG : rot 74:sc= 0.682 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 153:sc= 0.94 USER MOD Single : A 14 CYS SG : rot -56:sc= 0.739 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 18:sc= 0.178 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -151:sc= -1.69 (180deg=-3.15!) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.103 K(o=-0.1,f=-2!) USER MOD Single : A 39 GLN : amide:sc= 0.035 K(o=0.035,f=-1) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot -34:sc= 1.09 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.42) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 9 4.222 -2.168 7.824 1.00 0.00 N ATOM 77 CA THR A 9 3.256 -3.064 7.202 1.00 0.00 C ATOM 78 C THR A 9 3.653 -3.390 5.767 1.00 0.00 C ATOM 79 O THR A 9 3.948 -2.495 4.976 1.00 0.00 O ATOM 80 CB THR A 9 1.841 -2.454 7.205 1.00 0.00 C ATOM 81 OG1 THR A 9 1.390 -2.270 8.552 1.00 0.00 O ATOM 82 CG2 THR A 9 0.865 -3.348 6.455 1.00 0.00 C ATOM 0 HA THR A 9 3.250 -3.981 7.792 1.00 0.00 H new ATOM 0 HB THR A 9 1.884 -1.488 6.702 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.163 -2.164 9.144 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.127 -2.897 6.470 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.196 -3.462 5.423 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.826 -4.326 6.934 1.00 0.00 H new ATOM 90 N SER A 10 3.657 -4.678 5.437 1.00 0.00 N ATOM 91 CA SER A 10 4.021 -5.122 4.096 1.00 0.00 C ATOM 92 C SER A 10 2.785 -5.250 3.212 1.00 0.00 C ATOM 93 O SER A 10 1.775 -5.826 3.616 1.00 0.00 O ATOM 94 CB SER A 10 4.755 -6.463 4.163 1.00 0.00 C ATOM 95 OG SER A 10 5.137 -6.900 2.869 1.00 0.00 O ATOM 0 H SER A 10 3.413 -5.432 6.079 1.00 0.00 H new ATOM 0 HA SER A 10 4.683 -4.374 3.659 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.639 -6.366 4.793 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.112 -7.210 4.628 1.00 0.00 H new ATOM 0 HG SER A 10 5.890 -6.360 2.550 1.00 0.00 H new ATOM 101 N TYR A 11 2.872 -4.707 2.002 1.00 0.00 N ATOM 102 CA TYR A 11 1.761 -4.758 1.060 1.00 0.00 C ATOM 103 C TYR A 11 2.127 -5.580 -0.172 1.00 0.00 C ATOM 104 O TYR A 11 3.258 -6.047 -0.306 1.00 0.00 O ATOM 105 CB TYR A 11 1.355 -3.343 0.641 1.00 0.00 C ATOM 106 CG TYR A 11 0.782 -2.518 1.771 1.00 0.00 C ATOM 107 CD1 TYR A 11 1.560 -2.171 2.868 1.00 0.00 C ATOM 108 CD2 TYR A 11 -0.538 -2.086 1.741 1.00 0.00 C ATOM 109 CE1 TYR A 11 1.040 -1.418 3.903 1.00 0.00 C ATOM 110 CE2 TYR A 11 -1.066 -1.331 2.770 1.00 0.00 C ATOM 111 CZ TYR A 11 -0.274 -1.000 3.849 1.00 0.00 C ATOM 112 OH TYR A 11 -0.795 -0.248 4.877 1.00 0.00 O ATOM 0 H TYR A 11 3.701 -4.227 1.651 1.00 0.00 H new ATOM 0 HA TYR A 11 0.919 -5.239 1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.226 -2.830 0.233 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.619 -3.407 -0.160 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.589 -2.495 2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.162 -2.345 0.898 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.658 -1.158 4.749 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.094 -1.002 2.730 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.732 -0.035 4.684 1.00 0.00 H new ATOM 122 N MET A 12 1.163 -5.750 -1.070 1.00 0.00 N ATOM 123 CA MET A 12 1.384 -6.514 -2.293 1.00 0.00 C ATOM 124 C MET A 12 1.070 -5.671 -3.524 1.00 0.00 C ATOM 125 O MET A 12 0.015 -5.040 -3.606 1.00 0.00 O ATOM 126 CB MET A 12 0.522 -7.778 -2.292 1.00 0.00 C ATOM 127 CG MET A 12 0.553 -8.535 -3.611 1.00 0.00 C ATOM 128 SD MET A 12 0.230 -10.297 -3.408 1.00 0.00 S ATOM 129 CE MET A 12 1.778 -10.993 -3.978 1.00 0.00 C ATOM 0 H MET A 12 0.221 -5.369 -0.975 1.00 0.00 H new ATOM 0 HA MET A 12 2.435 -6.800 -2.329 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.862 -8.439 -1.495 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.508 -7.505 -2.063 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.188 -8.109 -4.287 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.528 -8.400 -4.080 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.734 -12.080 -3.913 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.950 -10.698 -5.013 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.594 -10.625 -3.355 1.00 0.00 H new ATOM 139 N THR A 13 1.992 -5.664 -4.482 1.00 0.00 N ATOM 140 CA THR A 13 1.814 -4.897 -5.709 1.00 0.00 C ATOM 141 C THR A 13 0.950 -5.655 -6.710 1.00 0.00 C ATOM 142 O THR A 13 1.199 -6.826 -6.998 1.00 0.00 O ATOM 143 CB THR A 13 3.167 -4.564 -6.364 1.00 0.00 C ATOM 144 OG1 THR A 13 3.683 -5.718 -7.037 1.00 0.00 O ATOM 145 CG2 THR A 13 4.169 -4.086 -5.324 1.00 0.00 C ATOM 0 H THR A 13 2.870 -6.181 -4.432 1.00 0.00 H new ATOM 0 HA THR A 13 1.315 -3.968 -5.432 1.00 0.00 H new ATOM 0 HB THR A 13 3.008 -3.764 -7.087 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.263 -5.435 -7.774 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.117 -3.857 -5.811 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.786 -3.190 -4.835 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.323 -4.868 -4.580 1.00 0.00 H new ATOM 153 N CYS A 14 -0.065 -4.980 -7.239 1.00 0.00 N ATOM 154 CA CYS A 14 -0.967 -5.591 -8.209 1.00 0.00 C ATOM 155 C CYS A 14 -0.625 -5.143 -9.626 1.00 0.00 C ATOM 156 O CYS A 14 -1.012 -5.785 -10.602 1.00 0.00 O ATOM 157 CB CYS A 14 -2.418 -5.233 -7.884 1.00 0.00 C ATOM 158 SG CYS A 14 -2.791 -3.469 -8.020 1.00 0.00 S ATOM 0 H CYS A 14 -0.284 -4.010 -7.013 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.846 -6.673 -8.150 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.076 -5.785 -8.555 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.645 -5.564 -6.871 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.980 -2.794 -7.261 1.00 0.00 H new ATOM 164 N SER A 15 0.103 -4.035 -9.732 1.00 0.00 N ATOM 165 CA SER A 15 0.493 -3.497 -11.030 1.00 0.00 C ATOM 166 C SER A 15 1.929 -2.985 -10.996 1.00 0.00 C ATOM 167 O SER A 15 2.472 -2.697 -9.930 1.00 0.00 O ATOM 168 CB SER A 15 -0.454 -2.368 -11.443 1.00 0.00 C ATOM 169 OG SER A 15 -1.565 -2.872 -12.163 1.00 0.00 O ATOM 0 H SER A 15 0.434 -3.493 -8.934 1.00 0.00 H new ATOM 0 HA SER A 15 0.430 -4.301 -11.763 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.802 -1.838 -10.556 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.083 -1.645 -12.057 1.00 0.00 H new ATOM 0 HG SER A 15 -2.156 -2.131 -12.414 1.00 0.00 H new ATOM 175 N ALA A 16 2.539 -2.876 -12.172 1.00 0.00 N ATOM 176 CA ALA A 16 3.912 -2.397 -12.279 1.00 0.00 C ATOM 177 C ALA A 16 3.973 -0.877 -12.173 1.00 0.00 C ATOM 178 O ALA A 16 3.299 -0.166 -12.919 1.00 0.00 O ATOM 179 CB ALA A 16 4.533 -2.863 -13.588 1.00 0.00 C ATOM 0 H ALA A 16 2.104 -3.113 -13.064 1.00 0.00 H new ATOM 0 HA ALA A 16 4.483 -2.816 -11.450 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.558 -2.498 -13.655 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.533 -3.952 -13.623 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.954 -2.473 -14.425 1.00 0.00 H new ATOM 185 N TYR A 17 4.784 -0.385 -11.243 1.00 0.00 N ATOM 186 CA TYR A 17 4.930 1.051 -11.038 1.00 0.00 C ATOM 187 C TYR A 17 6.226 1.561 -11.662 1.00 0.00 C ATOM 188 O TYR A 17 7.273 0.924 -11.551 1.00 0.00 O ATOM 189 CB TYR A 17 4.907 1.379 -9.544 1.00 0.00 C ATOM 190 CG TYR A 17 5.471 2.743 -9.215 1.00 0.00 C ATOM 191 CD1 TYR A 17 4.665 3.874 -9.245 1.00 0.00 C ATOM 192 CD2 TYR A 17 6.808 2.900 -8.875 1.00 0.00 C ATOM 193 CE1 TYR A 17 5.176 5.123 -8.945 1.00 0.00 C ATOM 194 CE2 TYR A 17 7.327 4.144 -8.573 1.00 0.00 C ATOM 195 CZ TYR A 17 6.507 5.252 -8.610 1.00 0.00 C ATOM 196 OH TYR A 17 7.021 6.493 -8.310 1.00 0.00 O ATOM 0 H TYR A 17 5.350 -0.960 -10.619 1.00 0.00 H new ATOM 0 HA TYR A 17 4.092 1.549 -11.526 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.880 1.323 -9.184 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.475 0.621 -9.005 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.622 3.776 -9.507 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.453 2.035 -8.846 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.536 5.993 -8.973 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.369 4.248 -8.309 1.00 0.00 H new ATOM 0 HH TYR A 17 6.288 7.109 -8.101 1.00 0.00 H new ATOM 206 N GLN A 18 6.145 2.714 -12.317 1.00 0.00 N ATOM 207 CA GLN A 18 7.311 3.311 -12.959 1.00 0.00 C ATOM 208 C GLN A 18 7.839 4.486 -12.144 1.00 0.00 C ATOM 209 O GLN A 18 7.122 5.456 -11.895 1.00 0.00 O ATOM 210 CB GLN A 18 6.959 3.773 -14.374 1.00 0.00 C ATOM 211 CG GLN A 18 8.174 4.015 -15.255 1.00 0.00 C ATOM 212 CD GLN A 18 7.929 5.078 -16.308 1.00 0.00 C ATOM 213 OE1 GLN A 18 6.998 4.973 -17.107 1.00 0.00 O ATOM 214 NE2 GLN A 18 8.767 6.108 -16.315 1.00 0.00 N ATOM 0 H GLN A 18 5.285 3.254 -12.417 1.00 0.00 H new ATOM 0 HA GLN A 18 8.092 2.552 -13.016 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.323 3.023 -14.844 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.376 4.692 -14.313 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.016 4.314 -14.631 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.455 3.082 -15.744 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.525 6.154 -15.634 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.653 6.854 -17.002 1.00 0.00 H new ATOM 223 N LYS A 19 9.098 4.394 -11.729 1.00 0.00 N ATOM 224 CA LYS A 19 9.724 5.449 -10.942 1.00 0.00 C ATOM 225 C LYS A 19 9.996 6.680 -11.801 1.00 0.00 C ATOM 226 O LYS A 19 10.222 6.571 -13.006 1.00 0.00 O ATOM 227 CB LYS A 19 11.032 4.947 -10.325 1.00 0.00 C ATOM 228 CG LYS A 19 12.051 4.485 -11.352 1.00 0.00 C ATOM 229 CD LYS A 19 12.940 5.630 -11.809 1.00 0.00 C ATOM 230 CE LYS A 19 14.170 5.767 -10.925 1.00 0.00 C ATOM 231 NZ LYS A 19 15.106 6.807 -11.435 1.00 0.00 N ATOM 0 H LYS A 19 9.705 3.598 -11.925 1.00 0.00 H new ATOM 0 HA LYS A 19 9.036 5.728 -10.144 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.470 5.744 -9.724 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.811 4.122 -9.648 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.666 3.693 -10.925 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.535 4.058 -12.212 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.249 5.463 -12.841 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.373 6.561 -11.793 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.862 6.021 -9.911 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.687 4.809 -10.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.079 6.564 -11.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.041 6.854 -12.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.852 7.731 -11.030 1.00 0.00 H new ATOM 245 N VAL A 20 9.973 7.852 -11.173 1.00 0.00 N ATOM 246 CA VAL A 20 10.220 9.103 -11.879 1.00 0.00 C ATOM 247 C VAL A 20 11.555 9.713 -11.467 1.00 0.00 C ATOM 248 O VAL A 20 12.293 10.235 -12.301 1.00 0.00 O ATOM 249 CB VAL A 20 9.098 10.125 -11.618 1.00 0.00 C ATOM 250 CG1 VAL A 20 9.099 10.559 -10.160 1.00 0.00 C ATOM 251 CG2 VAL A 20 9.247 11.326 -12.540 1.00 0.00 C ATOM 0 H VAL A 20 9.786 7.960 -10.176 1.00 0.00 H new ATOM 0 HA VAL A 20 10.246 8.866 -12.943 1.00 0.00 H new ATOM 0 HB VAL A 20 8.140 9.649 -11.830 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.299 11.281 -9.995 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.941 9.690 -9.522 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.058 11.017 -9.917 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.446 12.038 -12.342 1.00 0.00 H new ATOM 0 HG22 VAL A 20 10.210 11.804 -12.362 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.192 10.997 -13.578 1.00 0.00 H new ATOM 261 N GLN A 21 11.857 9.643 -10.175 1.00 0.00 N ATOM 262 CA GLN A 21 13.104 10.189 -9.652 1.00 0.00 C ATOM 263 C GLN A 21 14.020 9.076 -9.155 1.00 0.00 C ATOM 264 O GLN A 21 13.554 8.023 -8.720 1.00 0.00 O ATOM 265 CB GLN A 21 12.817 11.174 -8.517 1.00 0.00 C ATOM 266 CG GLN A 21 12.456 12.570 -8.999 1.00 0.00 C ATOM 267 CD GLN A 21 12.082 13.501 -7.863 1.00 0.00 C ATOM 268 OE1 GLN A 21 12.367 13.223 -6.698 1.00 0.00 O ATOM 269 NE2 GLN A 21 11.440 14.615 -8.197 1.00 0.00 N ATOM 0 H GLN A 21 11.256 9.214 -9.471 1.00 0.00 H new ATOM 0 HA GLN A 21 13.609 10.715 -10.462 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.000 10.786 -7.909 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.693 11.237 -7.872 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.300 12.991 -9.546 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.623 12.504 -9.699 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.224 14.805 -9.176 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.163 15.280 -7.475 1.00 0.00 H new ATOM 278 N ASP A 22 15.325 9.316 -9.223 1.00 0.00 N ATOM 279 CA ASP A 22 16.307 8.333 -8.780 1.00 0.00 C ATOM 280 C ASP A 22 15.925 7.759 -7.419 1.00 0.00 C ATOM 281 O ASP A 22 16.250 6.614 -7.104 1.00 0.00 O ATOM 282 CB ASP A 22 17.697 8.967 -8.708 1.00 0.00 C ATOM 283 CG ASP A 22 18.180 9.458 -10.059 1.00 0.00 C ATOM 284 OD1 ASP A 22 18.509 8.610 -10.915 1.00 0.00 O ATOM 285 OD2 ASP A 22 18.229 10.690 -10.260 1.00 0.00 O ATOM 0 H ASP A 22 15.727 10.182 -9.581 1.00 0.00 H new ATOM 0 HA ASP A 22 16.324 7.520 -9.505 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.677 9.802 -8.007 1.00 0.00 H new ATOM 0 HB3 ASP A 22 18.406 8.238 -8.315 1.00 0.00 H new ATOM 290 N SER A 23 15.236 8.563 -6.616 1.00 0.00 N ATOM 291 CA SER A 23 14.814 8.136 -5.287 1.00 0.00 C ATOM 292 C SER A 23 13.800 7.000 -5.377 1.00 0.00 C ATOM 293 O SER A 23 13.914 5.996 -4.675 1.00 0.00 O ATOM 294 CB SER A 23 14.212 9.313 -4.517 1.00 0.00 C ATOM 295 OG SER A 23 15.226 10.130 -3.958 1.00 0.00 O ATOM 0 H SER A 23 14.958 9.513 -6.862 1.00 0.00 H new ATOM 0 HA SER A 23 15.693 7.773 -4.753 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.589 9.908 -5.185 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.564 8.939 -3.724 1.00 0.00 H new ATOM 0 HG SER A 23 14.815 10.876 -3.473 1.00 0.00 H new ATOM 301 N GLU A 24 12.808 7.169 -6.246 1.00 0.00 N ATOM 302 CA GLU A 24 11.773 6.158 -6.428 1.00 0.00 C ATOM 303 C GLU A 24 12.324 4.940 -7.164 1.00 0.00 C ATOM 304 O GLU A 24 13.371 5.013 -7.809 1.00 0.00 O ATOM 305 CB GLU A 24 10.588 6.742 -7.200 1.00 0.00 C ATOM 306 CG GLU A 24 9.829 7.811 -6.433 1.00 0.00 C ATOM 307 CD GLU A 24 10.527 9.157 -6.460 1.00 0.00 C ATOM 308 OE1 GLU A 24 11.553 9.306 -5.763 1.00 0.00 O ATOM 309 OE2 GLU A 24 10.049 10.060 -7.177 1.00 0.00 O ATOM 0 H GLU A 24 12.699 7.995 -6.834 1.00 0.00 H new ATOM 0 HA GLU A 24 11.434 5.841 -5.442 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.949 7.166 -8.137 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.901 5.936 -7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.830 7.916 -6.856 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.705 7.491 -5.398 1.00 0.00 H new ATOM 316 N ILE A 25 11.612 3.823 -7.063 1.00 0.00 N ATOM 317 CA ILE A 25 12.029 2.590 -7.720 1.00 0.00 C ATOM 318 C ILE A 25 10.844 1.886 -8.370 1.00 0.00 C ATOM 319 O ILE A 25 9.747 1.849 -7.812 1.00 0.00 O ATOM 320 CB ILE A 25 12.705 1.625 -6.728 1.00 0.00 C ATOM 321 CG1 ILE A 25 12.647 0.191 -7.259 1.00 0.00 C ATOM 322 CG2 ILE A 25 12.040 1.717 -5.363 1.00 0.00 C ATOM 323 CD1 ILE A 25 11.352 -0.520 -6.938 1.00 0.00 C ATOM 0 H ILE A 25 10.744 3.746 -6.533 1.00 0.00 H new ATOM 0 HA ILE A 25 12.749 2.870 -8.490 1.00 0.00 H new ATOM 0 HB ILE A 25 13.751 1.911 -6.621 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.785 0.207 -8.340 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.477 -0.377 -6.840 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.529 1.029 -4.673 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.128 2.735 -4.983 1.00 0.00 H new ATOM 0 HG23 ILE A 25 10.986 1.453 -5.453 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.381 -1.531 -7.345 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.221 -0.568 -5.857 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.518 0.025 -7.381 1.00 0.00 H new ATOM 335 N SER A 26 11.072 1.325 -9.554 1.00 0.00 N ATOM 336 CA SER A 26 10.022 0.622 -10.282 1.00 0.00 C ATOM 337 C SER A 26 10.028 -0.865 -9.943 1.00 0.00 C ATOM 338 O SER A 26 11.073 -1.517 -9.973 1.00 0.00 O ATOM 339 CB SER A 26 10.202 0.814 -11.789 1.00 0.00 C ATOM 340 OG SER A 26 11.285 0.040 -12.276 1.00 0.00 O ATOM 0 H SER A 26 11.974 1.344 -10.029 1.00 0.00 H new ATOM 0 HA SER A 26 9.062 1.041 -9.981 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.286 0.530 -12.307 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.377 1.868 -12.006 1.00 0.00 H new ATOM 0 HG SER A 26 11.378 0.179 -13.242 1.00 0.00 H new ATOM 346 N PHE A 27 8.854 -1.397 -9.619 1.00 0.00 N ATOM 347 CA PHE A 27 8.722 -2.807 -9.272 1.00 0.00 C ATOM 348 C PHE A 27 7.663 -3.483 -10.137 1.00 0.00 C ATOM 349 O PHE A 27 6.673 -2.872 -10.542 1.00 0.00 O ATOM 350 CB PHE A 27 8.362 -2.959 -7.793 1.00 0.00 C ATOM 351 CG PHE A 27 7.310 -1.992 -7.330 1.00 0.00 C ATOM 352 CD1 PHE A 27 5.970 -2.231 -7.586 1.00 0.00 C ATOM 353 CD2 PHE A 27 7.662 -0.844 -6.638 1.00 0.00 C ATOM 354 CE1 PHE A 27 4.999 -1.344 -7.160 1.00 0.00 C ATOM 355 CE2 PHE A 27 6.696 0.046 -6.210 1.00 0.00 C ATOM 356 CZ PHE A 27 5.363 -0.203 -6.472 1.00 0.00 C ATOM 0 H PHE A 27 7.980 -0.872 -9.590 1.00 0.00 H new ATOM 0 HA PHE A 27 9.681 -3.292 -9.457 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.013 -3.976 -7.615 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.261 -2.821 -7.192 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.680 -3.121 -8.125 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.703 -0.643 -6.431 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.957 -1.543 -7.365 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.983 0.936 -5.671 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.607 0.493 -6.140 1.00 0.00 H new ATOM 366 N PRO A 28 7.874 -4.775 -10.429 1.00 0.00 N ATOM 367 CA PRO A 28 6.948 -5.563 -11.249 1.00 0.00 C ATOM 368 C PRO A 28 5.631 -5.839 -10.533 1.00 0.00 C ATOM 369 O PRO A 28 5.493 -5.567 -9.341 1.00 0.00 O ATOM 370 CB PRO A 28 7.710 -6.869 -11.488 1.00 0.00 C ATOM 371 CG PRO A 28 8.649 -6.976 -10.336 1.00 0.00 C ATOM 372 CD PRO A 28 9.032 -5.566 -9.981 1.00 0.00 C ATOM 0 HA PRO A 28 6.670 -5.042 -12.165 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.032 -7.722 -11.527 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.247 -6.846 -12.436 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.175 -7.476 -9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.528 -7.564 -10.602 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.205 -5.454 -8.911 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.948 -5.259 -10.486 1.00 0.00 H new ATOM 380 N ALA A 29 4.665 -6.380 -11.269 1.00 0.00 N ATOM 381 CA ALA A 29 3.359 -6.694 -10.703 1.00 0.00 C ATOM 382 C ALA A 29 3.326 -8.117 -10.155 1.00 0.00 C ATOM 383 O ALA A 29 3.342 -9.085 -10.915 1.00 0.00 O ATOM 384 CB ALA A 29 2.271 -6.504 -11.749 1.00 0.00 C ATOM 0 H ALA A 29 4.763 -6.610 -12.258 1.00 0.00 H new ATOM 0 HA ALA A 29 3.175 -6.009 -9.875 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.301 -6.742 -11.312 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.271 -5.469 -12.090 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.460 -7.165 -12.595 1.00 0.00 H new ATOM 390 N GLY A 30 3.280 -8.236 -8.832 1.00 0.00 N ATOM 391 CA GLY A 30 3.247 -9.545 -8.206 1.00 0.00 C ATOM 392 C GLY A 30 4.387 -9.749 -7.228 1.00 0.00 C ATOM 393 O GLY A 30 4.864 -10.869 -7.044 1.00 0.00 O ATOM 0 H GLY A 30 3.265 -7.450 -8.182 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.298 -9.671 -7.685 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.292 -10.314 -8.977 1.00 0.00 H new ATOM 397 N VAL A 31 4.826 -8.664 -6.599 1.00 0.00 N ATOM 398 CA VAL A 31 5.918 -8.729 -5.634 1.00 0.00 C ATOM 399 C VAL A 31 5.529 -8.063 -4.319 1.00 0.00 C ATOM 400 O VAL A 31 4.715 -7.141 -4.296 1.00 0.00 O ATOM 401 CB VAL A 31 7.191 -8.055 -6.181 1.00 0.00 C ATOM 402 CG1 VAL A 31 7.773 -8.866 -7.329 1.00 0.00 C ATOM 403 CG2 VAL A 31 6.892 -6.630 -6.622 1.00 0.00 C ATOM 0 H VAL A 31 4.443 -7.729 -6.740 1.00 0.00 H new ATOM 0 HA VAL A 31 6.122 -9.785 -5.457 1.00 0.00 H new ATOM 0 HB VAL A 31 7.932 -8.016 -5.383 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.671 -8.375 -7.703 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.026 -9.866 -6.977 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.039 -8.939 -8.132 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.802 -6.169 -7.006 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.134 -6.643 -7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.525 -6.055 -5.772 1.00 0.00 H new ATOM 413 N GLU A 32 6.118 -8.538 -3.225 1.00 0.00 N ATOM 414 CA GLU A 32 5.832 -7.988 -1.905 1.00 0.00 C ATOM 415 C GLU A 32 6.836 -6.898 -1.541 1.00 0.00 C ATOM 416 O GLU A 32 8.015 -6.986 -1.883 1.00 0.00 O ATOM 417 CB GLU A 32 5.859 -9.096 -0.850 1.00 0.00 C ATOM 418 CG GLU A 32 5.220 -8.696 0.469 1.00 0.00 C ATOM 419 CD GLU A 32 4.671 -9.883 1.235 1.00 0.00 C ATOM 420 OE1 GLU A 32 3.893 -10.661 0.644 1.00 0.00 O ATOM 421 OE2 GLU A 32 5.018 -10.035 2.425 1.00 0.00 O ATOM 0 H GLU A 32 6.795 -9.301 -3.227 1.00 0.00 H new ATOM 0 HA GLU A 32 4.836 -7.546 -1.931 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.344 -9.973 -1.243 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.893 -9.389 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.958 -8.181 1.084 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.414 -7.988 0.278 1.00 0.00 H new ATOM 428 N VAL A 33 6.359 -5.871 -0.845 1.00 0.00 N ATOM 429 CA VAL A 33 7.214 -4.764 -0.433 1.00 0.00 C ATOM 430 C VAL A 33 6.972 -4.397 1.027 1.00 0.00 C ATOM 431 O VAL A 33 6.061 -4.922 1.666 1.00 0.00 O ATOM 432 CB VAL A 33 6.981 -3.519 -1.309 1.00 0.00 C ATOM 433 CG1 VAL A 33 7.541 -3.737 -2.706 1.00 0.00 C ATOM 434 CG2 VAL A 33 5.499 -3.178 -1.367 1.00 0.00 C ATOM 0 H VAL A 33 5.385 -5.783 -0.555 1.00 0.00 H new ATOM 0 HA VAL A 33 8.245 -5.097 -0.555 1.00 0.00 H new ATOM 0 HB VAL A 33 7.507 -2.677 -0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.367 -2.847 -3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.612 -3.929 -2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.046 -4.591 -3.167 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.353 -2.296 -1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.949 -4.018 -1.792 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.132 -2.976 -0.361 1.00 0.00 H new ATOM 444 N GLN A 34 7.794 -3.492 1.548 1.00 0.00 N ATOM 445 CA GLN A 34 7.670 -3.054 2.933 1.00 0.00 C ATOM 446 C GLN A 34 7.503 -1.541 3.013 1.00 0.00 C ATOM 447 O GLN A 34 8.361 -0.786 2.555 1.00 0.00 O ATOM 448 CB GLN A 34 8.895 -3.488 3.739 1.00 0.00 C ATOM 449 CG GLN A 34 8.707 -3.371 5.243 1.00 0.00 C ATOM 450 CD GLN A 34 9.625 -4.294 6.020 1.00 0.00 C ATOM 451 OE1 GLN A 34 10.116 -5.291 5.489 1.00 0.00 O ATOM 452 NE2 GLN A 34 9.863 -3.966 7.284 1.00 0.00 N ATOM 0 H GLN A 34 8.553 -3.048 1.032 1.00 0.00 H new ATOM 0 HA GLN A 34 6.781 -3.521 3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.135 -4.522 3.491 1.00 0.00 H new ATOM 0 HB3 GLN A 34 9.750 -2.881 3.440 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.890 -2.341 5.549 1.00 0.00 H new ATOM 0 HG3 GLN A 34 7.671 -3.599 5.495 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.435 -3.131 7.683 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.474 -4.549 7.856 1.00 0.00 H new ATOM 461 N VAL A 35 6.393 -1.103 3.598 1.00 0.00 N ATOM 462 CA VAL A 35 6.113 0.322 3.739 1.00 0.00 C ATOM 463 C VAL A 35 6.829 0.904 4.953 1.00 0.00 C ATOM 464 O VAL A 35 6.475 0.610 6.096 1.00 0.00 O ATOM 465 CB VAL A 35 4.602 0.587 3.871 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.343 2.050 4.195 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.876 0.177 2.599 1.00 0.00 C ATOM 0 H VAL A 35 5.672 -1.714 3.982 1.00 0.00 H new ATOM 0 HA VAL A 35 6.481 0.808 2.836 1.00 0.00 H new ATOM 0 HB VAL A 35 4.215 -0.016 4.693 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.270 2.218 4.285 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.830 2.306 5.136 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.743 2.676 3.397 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.809 0.371 2.710 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.264 0.751 1.758 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.034 -0.886 2.416 1.00 0.00 H new ATOM 477 N LEU A 36 7.836 1.732 4.698 1.00 0.00 N ATOM 478 CA LEU A 36 8.602 2.358 5.770 1.00 0.00 C ATOM 479 C LEU A 36 7.871 3.579 6.320 1.00 0.00 C ATOM 480 O LEU A 36 7.666 3.698 7.528 1.00 0.00 O ATOM 481 CB LEU A 36 9.987 2.763 5.265 1.00 0.00 C ATOM 482 CG LEU A 36 10.813 1.656 4.609 1.00 0.00 C ATOM 483 CD1 LEU A 36 12.071 2.231 3.977 1.00 0.00 C ATOM 484 CD2 LEU A 36 11.169 0.583 5.628 1.00 0.00 C ATOM 0 H LEU A 36 8.141 1.985 3.758 1.00 0.00 H new ATOM 0 HA LEU A 36 8.714 1.632 6.575 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.867 3.573 4.546 1.00 0.00 H new ATOM 0 HB3 LEU A 36 10.555 3.163 6.105 1.00 0.00 H new ATOM 0 HG LEU A 36 10.213 1.199 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 36 12.646 1.428 3.515 1.00 0.00 H new ATOM 0 HD12 LEU A 36 11.795 2.963 3.218 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.675 2.715 4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 36 11.757 -0.197 5.144 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.750 1.027 6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.255 0.150 6.034 1.00 0.00 H new ATOM 496 N GLU A 37 7.480 4.481 5.426 1.00 0.00 N ATOM 497 CA GLU A 37 6.771 5.692 5.823 1.00 0.00 C ATOM 498 C GLU A 37 5.557 5.929 4.930 1.00 0.00 C ATOM 499 O GLU A 37 5.458 5.372 3.836 1.00 0.00 O ATOM 500 CB GLU A 37 7.707 6.901 5.761 1.00 0.00 C ATOM 501 CG GLU A 37 7.222 8.088 6.576 1.00 0.00 C ATOM 502 CD GLU A 37 6.698 7.684 7.940 1.00 0.00 C ATOM 503 OE1 GLU A 37 7.517 7.314 8.806 1.00 0.00 O ATOM 504 OE2 GLU A 37 5.466 7.738 8.141 1.00 0.00 O ATOM 0 H GLU A 37 7.642 4.396 4.422 1.00 0.00 H new ATOM 0 HA GLU A 37 6.426 5.561 6.849 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.694 6.605 6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.823 7.208 4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.040 8.797 6.701 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.434 8.604 6.027 1.00 0.00 H new ATOM 511 N LYS A 38 4.634 6.759 5.404 1.00 0.00 N ATOM 512 CA LYS A 38 3.426 7.071 4.650 1.00 0.00 C ATOM 513 C LYS A 38 3.174 8.575 4.625 1.00 0.00 C ATOM 514 O LYS A 38 3.292 9.250 5.648 1.00 0.00 O ATOM 515 CB LYS A 38 2.220 6.352 5.259 1.00 0.00 C ATOM 516 CG LYS A 38 2.172 4.867 4.939 1.00 0.00 C ATOM 517 CD LYS A 38 0.756 4.324 5.025 1.00 0.00 C ATOM 518 CE LYS A 38 0.748 2.841 5.367 1.00 0.00 C ATOM 519 NZ LYS A 38 1.028 1.996 4.174 1.00 0.00 N ATOM 0 H LYS A 38 4.700 7.228 6.307 1.00 0.00 H new ATOM 0 HA LYS A 38 3.568 6.726 3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.239 6.482 6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.306 6.823 4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.568 4.697 3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.814 4.323 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.199 4.876 5.782 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.246 4.482 4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.494 2.642 6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.222 2.570 5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.160 1.499 3.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.355 2.598 3.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.765 1.300 4.407 1.00 0.00 H new ATOM 533 N GLN A 39 2.825 9.093 3.452 1.00 0.00 N ATOM 534 CA GLN A 39 2.556 10.518 3.296 1.00 0.00 C ATOM 535 C GLN A 39 1.063 10.773 3.113 1.00 0.00 C ATOM 536 O GLN A 39 0.312 9.873 2.738 1.00 0.00 O ATOM 537 CB GLN A 39 3.331 11.077 2.102 1.00 0.00 C ATOM 538 CG GLN A 39 4.840 11.000 2.266 1.00 0.00 C ATOM 539 CD GLN A 39 5.372 12.018 3.255 1.00 0.00 C ATOM 540 OE1 GLN A 39 4.799 13.094 3.424 1.00 0.00 O ATOM 541 NE2 GLN A 39 6.474 11.682 3.915 1.00 0.00 N ATOM 0 H GLN A 39 2.722 8.548 2.596 1.00 0.00 H new ATOM 0 HA GLN A 39 2.884 11.026 4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.043 10.530 1.204 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.043 12.117 1.947 1.00 0.00 H new ATOM 0 HG2 GLN A 39 5.115 9.999 2.598 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.315 11.157 1.298 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.916 10.779 3.743 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.879 12.327 4.594 1.00 0.00 H new ATOM 550 N GLU A 40 0.641 12.004 3.382 1.00 0.00 N ATOM 551 CA GLU A 40 -0.763 12.376 3.248 1.00 0.00 C ATOM 552 C GLU A 40 -1.203 12.323 1.788 1.00 0.00 C ATOM 553 O GLU A 40 -2.108 11.571 1.428 1.00 0.00 O ATOM 554 CB GLU A 40 -0.998 13.779 3.812 1.00 0.00 C ATOM 555 CG GLU A 40 -1.191 13.805 5.319 1.00 0.00 C ATOM 556 CD GLU A 40 -1.039 15.196 5.904 1.00 0.00 C ATOM 557 OE1 GLU A 40 0.071 15.760 5.813 1.00 0.00 O ATOM 558 OE2 GLU A 40 -2.032 15.720 6.451 1.00 0.00 O ATOM 0 H GLU A 40 1.250 12.760 3.694 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.358 11.660 3.815 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.150 14.413 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.877 14.211 3.334 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.181 13.420 5.561 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.466 13.138 5.786 1.00 0.00 H new ATOM 565 N SER A 41 -0.555 13.128 0.951 1.00 0.00 N ATOM 566 CA SER A 41 -0.881 13.177 -0.469 1.00 0.00 C ATOM 567 C SER A 41 -1.277 11.796 -0.983 1.00 0.00 C ATOM 568 O SER A 41 -2.214 11.658 -1.768 1.00 0.00 O ATOM 569 CB SER A 41 0.308 13.710 -1.270 1.00 0.00 C ATOM 570 OG SER A 41 -0.043 13.921 -2.626 1.00 0.00 O ATOM 0 H SER A 41 0.199 13.755 1.232 1.00 0.00 H new ATOM 0 HA SER A 41 -1.728 13.851 -0.599 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.656 14.645 -0.832 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.136 13.003 -1.211 1.00 0.00 H new ATOM 0 HG SER A 41 0.734 14.263 -3.116 1.00 0.00 H new ATOM 576 N GLY A 42 -0.553 10.774 -0.534 1.00 0.00 N ATOM 577 CA GLY A 42 -0.842 9.417 -0.959 1.00 0.00 C ATOM 578 C GLY A 42 0.392 8.689 -1.452 1.00 0.00 C ATOM 579 O GLY A 42 0.290 7.719 -2.204 1.00 0.00 O ATOM 0 H GLY A 42 0.228 10.862 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.278 8.864 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.588 9.439 -1.753 1.00 0.00 H new ATOM 583 N TRP A 43 1.561 9.156 -1.029 1.00 0.00 N ATOM 584 CA TRP A 43 2.821 8.543 -1.434 1.00 0.00 C ATOM 585 C TRP A 43 3.494 7.851 -0.253 1.00 0.00 C ATOM 586 O TRP A 43 3.836 8.493 0.741 1.00 0.00 O ATOM 587 CB TRP A 43 3.758 9.597 -2.025 1.00 0.00 C ATOM 588 CG TRP A 43 3.408 9.982 -3.430 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.456 10.880 -3.821 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.004 9.479 -4.631 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.425 10.966 -5.192 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.365 10.117 -5.712 1.00 0.00 C ATOM 593 CE3 TRP A 43 5.017 8.554 -4.898 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.707 9.856 -7.037 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.354 8.296 -6.213 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.701 8.946 -7.269 1.00 0.00 C ATOM 0 H TRP A 43 1.663 9.957 -0.406 1.00 0.00 H new ATOM 0 HA TRP A 43 2.604 7.793 -2.195 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.735 10.487 -1.396 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.780 9.218 -2.004 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.821 11.440 -3.151 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.803 11.565 -5.734 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.527 8.050 -4.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.205 10.355 -7.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.134 7.581 -6.431 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.988 8.724 -8.286 1.00 0.00 H new ATOM 607 N TRP A 44 3.682 6.542 -0.369 1.00 0.00 N ATOM 608 CA TRP A 44 4.315 5.764 0.691 1.00 0.00 C ATOM 609 C TRP A 44 5.691 5.272 0.256 1.00 0.00 C ATOM 610 O TRP A 44 5.885 4.878 -0.894 1.00 0.00 O ATOM 611 CB TRP A 44 3.432 4.576 1.075 1.00 0.00 C ATOM 612 CG TRP A 44 2.012 4.958 1.361 1.00 0.00 C ATOM 613 CD1 TRP A 44 1.526 6.220 1.554 1.00 0.00 C ATOM 614 CD2 TRP A 44 0.894 4.072 1.488 1.00 0.00 C ATOM 615 NE1 TRP A 44 0.173 6.171 1.793 1.00 0.00 N ATOM 616 CE2 TRP A 44 -0.238 4.865 1.757 1.00 0.00 C ATOM 617 CE3 TRP A 44 0.740 2.686 1.399 1.00 0.00 C ATOM 618 CZ2 TRP A 44 -1.505 4.317 1.939 1.00 0.00 C ATOM 619 CZ3 TRP A 44 -0.518 2.143 1.580 1.00 0.00 C ATOM 620 CH2 TRP A 44 -1.627 2.957 1.846 1.00 0.00 C ATOM 0 H TRP A 44 3.406 5.997 -1.185 1.00 0.00 H new ATOM 0 HA TRP A 44 4.439 6.411 1.560 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.448 3.845 0.267 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.854 4.089 1.954 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.117 7.123 1.523 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.427 6.977 1.969 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.589 2.051 1.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.361 4.943 2.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.648 1.073 1.515 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.597 2.502 1.980 1.00 0.00 H new ATOM 631 N TYR A 45 6.643 5.298 1.183 1.00 0.00 N ATOM 632 CA TYR A 45 8.002 4.856 0.894 1.00 0.00 C ATOM 633 C TYR A 45 8.140 3.350 1.099 1.00 0.00 C ATOM 634 O TYR A 45 8.151 2.864 2.230 1.00 0.00 O ATOM 635 CB TYR A 45 9.001 5.597 1.784 1.00 0.00 C ATOM 636 CG TYR A 45 10.415 5.585 1.247 1.00 0.00 C ATOM 637 CD1 TYR A 45 10.673 5.851 -0.092 1.00 0.00 C ATOM 638 CD2 TYR A 45 11.492 5.307 2.079 1.00 0.00 C ATOM 639 CE1 TYR A 45 11.962 5.840 -0.587 1.00 0.00 C ATOM 640 CE2 TYR A 45 12.785 5.295 1.593 1.00 0.00 C ATOM 641 CZ TYR A 45 13.015 5.562 0.260 1.00 0.00 C ATOM 642 OH TYR A 45 14.302 5.551 -0.229 1.00 0.00 O ATOM 0 H TYR A 45 6.498 5.620 2.140 1.00 0.00 H new ATOM 0 HA TYR A 45 8.217 5.083 -0.150 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.674 6.630 1.901 1.00 0.00 H new ATOM 0 HB3 TYR A 45 8.994 5.147 2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 45 9.851 6.070 -0.757 1.00 0.00 H new ATOM 0 HD2 TYR A 45 11.315 5.097 3.124 1.00 0.00 H new ATOM 0 HE1 TYR A 45 12.145 6.048 -1.631 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.611 5.078 2.254 1.00 0.00 H new ATOM 0 HH TYR A 45 14.299 5.215 -1.150 1.00 0.00 H new ATOM 652 N VAL A 46 8.247 2.617 -0.005 1.00 0.00 N ATOM 653 CA VAL A 46 8.387 1.167 0.051 1.00 0.00 C ATOM 654 C VAL A 46 9.835 0.745 -0.168 1.00 0.00 C ATOM 655 O VAL A 46 10.683 1.564 -0.524 1.00 0.00 O ATOM 656 CB VAL A 46 7.498 0.476 -1.000 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.060 0.391 -0.512 1.00 0.00 C ATOM 658 CG2 VAL A 46 7.576 1.212 -2.329 1.00 0.00 C ATOM 0 H VAL A 46 8.239 3.004 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 46 8.068 0.857 1.046 1.00 0.00 H new ATOM 0 HB VAL A 46 7.865 -0.539 -1.150 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.448 -0.100 -1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.023 -0.183 0.414 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.677 1.395 -0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.942 0.711 -3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.235 2.239 -2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.607 1.215 -2.684 1.00 0.00 H new ATOM 668 N ARG A 47 10.112 -0.536 0.048 1.00 0.00 N ATOM 669 CA ARG A 47 11.459 -1.067 -0.125 1.00 0.00 C ATOM 670 C ARG A 47 11.431 -2.379 -0.903 1.00 0.00 C ATOM 671 O ARG A 47 10.759 -3.332 -0.509 1.00 0.00 O ATOM 672 CB ARG A 47 12.124 -1.283 1.236 1.00 0.00 C ATOM 673 CG ARG A 47 13.397 -2.111 1.167 1.00 0.00 C ATOM 674 CD ARG A 47 14.177 -2.042 2.471 1.00 0.00 C ATOM 675 NE ARG A 47 13.483 -2.723 3.560 1.00 0.00 N ATOM 676 CZ ARG A 47 14.055 -3.027 4.720 1.00 0.00 C ATOM 677 NH1 ARG A 47 15.323 -2.710 4.940 1.00 0.00 N ATOM 678 NH2 ARG A 47 13.358 -3.648 5.663 1.00 0.00 N ATOM 0 H ARG A 47 9.421 -1.226 0.343 1.00 0.00 H new ATOM 0 HA ARG A 47 12.038 -0.340 -0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 47 12.355 -0.313 1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.416 -1.775 1.903 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.146 -3.148 0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 47 14.022 -1.753 0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 47 15.160 -2.492 2.330 1.00 0.00 H new ATOM 0 HD3 ARG A 47 14.340 -0.999 2.741 1.00 0.00 H new ATOM 0 HE ARG A 47 12.505 -2.979 3.423 1.00 0.00 H new ATOM 0 HH11 ARG A 47 15.862 -2.232 4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 47 15.760 -2.944 5.831 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.382 -3.893 5.498 1.00 0.00 H new ATOM 0 HH22 ARG A 47 13.799 -3.881 6.553 1.00 0.00 H new ATOM 692 N PHE A 48 12.164 -2.420 -2.011 1.00 0.00 N ATOM 693 CA PHE A 48 12.222 -3.614 -2.845 1.00 0.00 C ATOM 694 C PHE A 48 13.630 -4.202 -2.857 1.00 0.00 C ATOM 695 O PHE A 48 14.474 -3.806 -3.660 1.00 0.00 O ATOM 696 CB PHE A 48 11.783 -3.286 -4.274 1.00 0.00 C ATOM 697 CG PHE A 48 11.688 -4.491 -5.164 1.00 0.00 C ATOM 698 CD1 PHE A 48 10.889 -5.567 -4.812 1.00 0.00 C ATOM 699 CD2 PHE A 48 12.397 -4.549 -6.353 1.00 0.00 C ATOM 700 CE1 PHE A 48 10.801 -6.679 -5.630 1.00 0.00 C ATOM 701 CE2 PHE A 48 12.312 -5.657 -7.175 1.00 0.00 C ATOM 702 CZ PHE A 48 11.512 -6.723 -6.813 1.00 0.00 C ATOM 0 H PHE A 48 12.726 -1.640 -2.352 1.00 0.00 H new ATOM 0 HA PHE A 48 11.542 -4.354 -2.423 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.813 -2.790 -4.243 1.00 0.00 H new ATOM 0 HB3 PHE A 48 12.489 -2.578 -4.709 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.329 -5.537 -3.889 1.00 0.00 H new ATOM 0 HD2 PHE A 48 13.024 -3.718 -6.641 1.00 0.00 H new ATOM 0 HE1 PHE A 48 10.177 -7.512 -5.344 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.870 -5.689 -8.099 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.443 -7.589 -7.454 1.00 0.00 H new ATOM 712 N GLY A 49 13.877 -5.151 -1.958 1.00 0.00 N ATOM 713 CA GLY A 49 15.183 -5.778 -1.880 1.00 0.00 C ATOM 714 C GLY A 49 16.186 -4.935 -1.118 1.00 0.00 C ATOM 715 O GLY A 49 16.162 -4.890 0.111 1.00 0.00 O ATOM 0 H GLY A 49 13.195 -5.496 -1.282 1.00 0.00 H new ATOM 0 HA2 GLY A 49 15.088 -6.750 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.556 -5.959 -2.888 1.00 0.00 H new ATOM 719 N GLU A 50 17.073 -4.266 -1.849 1.00 0.00 N ATOM 720 CA GLU A 50 18.090 -3.423 -1.233 1.00 0.00 C ATOM 721 C GLU A 50 17.849 -1.952 -1.559 1.00 0.00 C ATOM 722 O GLU A 50 18.566 -1.072 -1.081 1.00 0.00 O ATOM 723 CB GLU A 50 19.484 -3.840 -1.707 1.00 0.00 C ATOM 724 CG GLU A 50 20.609 -3.283 -0.850 1.00 0.00 C ATOM 725 CD GLU A 50 21.943 -3.945 -1.137 1.00 0.00 C ATOM 726 OE1 GLU A 50 22.661 -3.465 -2.040 1.00 0.00 O ATOM 727 OE2 GLU A 50 22.269 -4.942 -0.460 1.00 0.00 O ATOM 0 H GLU A 50 17.107 -4.292 -2.868 1.00 0.00 H new ATOM 0 HA GLU A 50 18.027 -3.552 -0.153 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.547 -4.928 -1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 50 19.623 -3.508 -2.736 1.00 0.00 H new ATOM 0 HG2 GLU A 50 20.695 -2.210 -1.023 1.00 0.00 H new ATOM 0 HG3 GLU A 50 20.360 -3.417 0.203 1.00 0.00 H new ATOM 734 N LEU A 51 16.835 -1.693 -2.377 1.00 0.00 N ATOM 735 CA LEU A 51 16.497 -0.328 -2.769 1.00 0.00 C ATOM 736 C LEU A 51 15.227 0.141 -2.068 1.00 0.00 C ATOM 737 O LEU A 51 14.492 -0.661 -1.493 1.00 0.00 O ATOM 738 CB LEU A 51 16.318 -0.242 -4.286 1.00 0.00 C ATOM 739 CG LEU A 51 17.521 -0.665 -5.129 1.00 0.00 C ATOM 740 CD1 LEU A 51 17.658 -2.180 -5.142 1.00 0.00 C ATOM 741 CD2 LEU A 51 17.393 -0.128 -6.547 1.00 0.00 C ATOM 0 H LEU A 51 16.232 -2.409 -2.782 1.00 0.00 H new ATOM 0 HA LEU A 51 17.317 0.324 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 51 15.467 -0.862 -4.567 1.00 0.00 H new ATOM 0 HB3 LEU A 51 16.062 0.786 -4.544 1.00 0.00 H new ATOM 0 HG LEU A 51 18.421 -0.243 -4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 51 18.520 -2.462 -5.747 1.00 0.00 H new ATOM 0 HD12 LEU A 51 17.796 -2.542 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 51 16.757 -2.623 -5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 51 18.258 -0.439 -7.133 1.00 0.00 H new ATOM 0 HD22 LEU A 51 16.485 -0.521 -7.004 1.00 0.00 H new ATOM 0 HD23 LEU A 51 17.344 0.961 -6.521 1.00 0.00 H new ATOM 753 N GLU A 52 14.976 1.446 -2.120 1.00 0.00 N ATOM 754 CA GLU A 52 13.793 2.021 -1.491 1.00 0.00 C ATOM 755 C GLU A 52 13.262 3.198 -2.304 1.00 0.00 C ATOM 756 O GLU A 52 13.982 4.161 -2.566 1.00 0.00 O ATOM 757 CB GLU A 52 14.117 2.476 -0.066 1.00 0.00 C ATOM 758 CG GLU A 52 14.455 1.333 0.876 1.00 0.00 C ATOM 759 CD GLU A 52 15.934 0.995 0.875 1.00 0.00 C ATOM 760 OE1 GLU A 52 16.743 1.873 0.511 1.00 0.00 O ATOM 761 OE2 GLU A 52 16.280 -0.148 1.240 1.00 0.00 O ATOM 0 H GLU A 52 15.576 2.124 -2.591 1.00 0.00 H new ATOM 0 HA GLU A 52 13.022 1.251 -1.453 1.00 0.00 H new ATOM 0 HB2 GLU A 52 14.957 3.170 -0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.264 3.025 0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 52 14.147 1.597 1.888 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.884 0.450 0.590 1.00 0.00 H new ATOM 768 N GLY A 53 11.996 3.113 -2.701 1.00 0.00 N ATOM 769 CA GLY A 53 11.390 4.176 -3.481 1.00 0.00 C ATOM 770 C GLY A 53 9.982 4.501 -3.023 1.00 0.00 C ATOM 771 O GLY A 53 9.329 3.683 -2.374 1.00 0.00 O ATOM 0 H GLY A 53 11.379 2.327 -2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 53 12.007 5.071 -3.410 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.369 3.885 -4.531 1.00 0.00 H new ATOM 775 N TRP A 54 9.513 5.697 -3.358 1.00 0.00 N ATOM 776 CA TRP A 54 8.174 6.128 -2.975 1.00 0.00 C ATOM 777 C TRP A 54 7.146 5.705 -4.019 1.00 0.00 C ATOM 778 O TRP A 54 7.202 6.138 -5.170 1.00 0.00 O ATOM 779 CB TRP A 54 8.137 7.646 -2.792 1.00 0.00 C ATOM 780 CG TRP A 54 8.923 8.120 -1.607 1.00 0.00 C ATOM 781 CD1 TRP A 54 10.245 8.462 -1.584 1.00 0.00 C ATOM 782 CD2 TRP A 54 8.436 8.303 -0.273 1.00 0.00 C ATOM 783 NE1 TRP A 54 10.609 8.847 -0.317 1.00 0.00 N ATOM 784 CE2 TRP A 54 9.518 8.758 0.506 1.00 0.00 C ATOM 785 CE3 TRP A 54 7.192 8.128 0.338 1.00 0.00 C ATOM 786 CZ2 TRP A 54 9.390 9.039 1.864 1.00 0.00 C ATOM 787 CZ3 TRP A 54 7.067 8.407 1.686 1.00 0.00 C ATOM 788 CH2 TRP A 54 8.161 8.859 2.437 1.00 0.00 C ATOM 0 H TRP A 54 10.040 6.386 -3.894 1.00 0.00 H new ATOM 0 HA TRP A 54 7.922 5.649 -2.029 1.00 0.00 H new ATOM 0 HB2 TRP A 54 8.526 8.123 -3.692 1.00 0.00 H new ATOM 0 HB3 TRP A 54 7.101 7.967 -2.684 1.00 0.00 H new ATOM 0 HD1 TRP A 54 10.907 8.434 -2.437 1.00 0.00 H new ATOM 0 HE1 TRP A 54 11.541 9.150 -0.035 1.00 0.00 H new ATOM 0 HE3 TRP A 54 6.343 7.781 -0.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 10.232 9.387 2.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 6.110 8.274 2.169 1.00 0.00 H new ATOM 0 HH2 TRP A 54 8.031 9.069 3.488 1.00 0.00 H new ATOM 799 N ALA A 55 6.209 4.856 -3.611 1.00 0.00 N ATOM 800 CA ALA A 55 5.168 4.376 -4.511 1.00 0.00 C ATOM 801 C ALA A 55 3.786 4.804 -4.029 1.00 0.00 C ATOM 802 O ALA A 55 3.513 4.871 -2.830 1.00 0.00 O ATOM 803 CB ALA A 55 5.238 2.862 -4.641 1.00 0.00 C ATOM 0 H ALA A 55 6.149 4.486 -2.662 1.00 0.00 H new ATOM 0 HA ALA A 55 5.337 4.821 -5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.454 2.518 -5.316 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.211 2.576 -5.039 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.098 2.406 -3.661 1.00 0.00 H new ATOM 809 N PRO A 56 2.891 5.101 -4.983 1.00 0.00 N ATOM 810 CA PRO A 56 1.522 5.528 -4.680 1.00 0.00 C ATOM 811 C PRO A 56 0.677 4.397 -4.103 1.00 0.00 C ATOM 812 O PRO A 56 0.825 3.239 -4.490 1.00 0.00 O ATOM 813 CB PRO A 56 0.975 5.962 -6.042 1.00 0.00 C ATOM 814 CG PRO A 56 1.778 5.193 -7.035 1.00 0.00 C ATOM 815 CD PRO A 56 3.147 5.043 -6.432 1.00 0.00 C ATOM 0 HA PRO A 56 1.498 6.315 -3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.088 5.736 -6.132 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.086 7.036 -6.189 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.329 4.219 -7.230 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.827 5.719 -7.989 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.612 4.100 -6.720 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.817 5.840 -6.754 1.00 0.00 H new ATOM 823 N SER A 57 -0.210 4.742 -3.174 1.00 0.00 N ATOM 824 CA SER A 57 -1.077 3.755 -2.541 1.00 0.00 C ATOM 825 C SER A 57 -2.080 3.192 -3.543 1.00 0.00 C ATOM 826 O SER A 57 -2.735 2.182 -3.282 1.00 0.00 O ATOM 827 CB SER A 57 -1.816 4.380 -1.357 1.00 0.00 C ATOM 828 OG SER A 57 -2.902 5.178 -1.797 1.00 0.00 O ATOM 0 H SER A 57 -0.347 5.697 -2.843 1.00 0.00 H new ATOM 0 HA SER A 57 -0.454 2.937 -2.180 1.00 0.00 H new ATOM 0 HB2 SER A 57 -2.182 3.594 -0.697 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.126 4.990 -0.774 1.00 0.00 H new ATOM 0 HG SER A 57 -3.359 5.565 -1.021 1.00 0.00 H new ATOM 834 N HIS A 58 -2.197 3.852 -4.690 1.00 0.00 N ATOM 835 CA HIS A 58 -3.120 3.418 -5.732 1.00 0.00 C ATOM 836 C HIS A 58 -2.649 2.113 -6.366 1.00 0.00 C ATOM 837 O HIS A 58 -3.456 1.322 -6.855 1.00 0.00 O ATOM 838 CB HIS A 58 -3.257 4.499 -6.805 1.00 0.00 C ATOM 839 CG HIS A 58 -3.346 5.887 -6.249 1.00 0.00 C ATOM 840 ND1 HIS A 58 -2.475 6.896 -6.600 1.00 0.00 N ATOM 841 CD2 HIS A 58 -4.213 6.431 -5.362 1.00 0.00 C ATOM 842 CE1 HIS A 58 -2.801 8.001 -5.952 1.00 0.00 C ATOM 843 NE2 HIS A 58 -3.852 7.745 -5.195 1.00 0.00 N ATOM 0 H HIS A 58 -1.664 4.690 -4.922 1.00 0.00 H new ATOM 0 HA HIS A 58 -4.093 3.248 -5.272 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.402 4.441 -7.479 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -4.147 4.297 -7.401 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.035 5.926 -4.877 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -2.294 8.951 -6.029 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -4.320 8.415 -4.585 1.00 0.00 H new ATOM 852 N TYR A 59 -1.339 1.894 -6.355 1.00 0.00 N ATOM 853 CA TYR A 59 -0.760 0.687 -6.931 1.00 0.00 C ATOM 854 C TYR A 59 -0.667 -0.424 -5.889 1.00 0.00 C ATOM 855 O TYR A 59 -0.929 -1.591 -6.183 1.00 0.00 O ATOM 856 CB TYR A 59 0.627 0.983 -7.503 1.00 0.00 C ATOM 857 CG TYR A 59 0.598 1.821 -8.761 1.00 0.00 C ATOM 858 CD1 TYR A 59 -0.020 3.065 -8.776 1.00 0.00 C ATOM 859 CD2 TYR A 59 1.187 1.368 -9.935 1.00 0.00 C ATOM 860 CE1 TYR A 59 -0.050 3.834 -9.924 1.00 0.00 C ATOM 861 CE2 TYR A 59 1.163 2.130 -11.087 1.00 0.00 C ATOM 862 CZ TYR A 59 0.543 3.362 -11.076 1.00 0.00 C ATOM 863 OH TYR A 59 0.516 4.124 -12.222 1.00 0.00 O ATOM 0 H TYR A 59 -0.658 2.538 -5.953 1.00 0.00 H new ATOM 0 HA TYR A 59 -1.413 0.351 -7.737 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.220 1.498 -6.747 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.131 0.041 -7.716 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.485 3.438 -7.875 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.672 0.403 -9.947 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.535 4.799 -9.919 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.627 1.763 -11.991 1.00 0.00 H new ATOM 0 HH TYR A 59 0.979 3.648 -12.943 1.00 0.00 H new ATOM 873 N LEU A 60 -0.292 -0.052 -4.670 1.00 0.00 N ATOM 874 CA LEU A 60 -0.165 -1.015 -3.582 1.00 0.00 C ATOM 875 C LEU A 60 -1.530 -1.561 -3.175 1.00 0.00 C ATOM 876 O LEU A 60 -2.503 -0.814 -3.070 1.00 0.00 O ATOM 877 CB LEU A 60 0.517 -0.365 -2.377 1.00 0.00 C ATOM 878 CG LEU A 60 1.970 0.067 -2.580 1.00 0.00 C ATOM 879 CD1 LEU A 60 2.443 0.914 -1.409 1.00 0.00 C ATOM 880 CD2 LEU A 60 2.868 -1.148 -2.760 1.00 0.00 C ATOM 0 H LEU A 60 -0.071 0.909 -4.410 1.00 0.00 H new ATOM 0 HA LEU A 60 0.447 -1.845 -3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.064 0.510 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 60 0.480 -1.065 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 60 2.026 0.672 -3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.479 1.212 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.818 1.803 -1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.372 0.334 -0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.898 -0.821 -2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.808 -1.780 -1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 60 2.543 -1.715 -3.632 1.00 0.00 H new ATOM 892 N VAL A 61 -1.593 -2.869 -2.945 1.00 0.00 N ATOM 893 CA VAL A 61 -2.838 -3.515 -2.546 1.00 0.00 C ATOM 894 C VAL A 61 -3.048 -3.420 -1.039 1.00 0.00 C ATOM 895 O VAL A 61 -2.242 -3.924 -0.256 1.00 0.00 O ATOM 896 CB VAL A 61 -2.860 -4.997 -2.964 1.00 0.00 C ATOM 897 CG1 VAL A 61 -4.151 -5.661 -2.510 1.00 0.00 C ATOM 898 CG2 VAL A 61 -2.683 -5.129 -4.469 1.00 0.00 C ATOM 0 H VAL A 61 -0.797 -3.501 -3.028 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.645 -2.989 -3.056 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.028 -5.506 -2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -4.148 -6.708 -2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.230 -5.599 -1.425 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -5.001 -5.153 -2.965 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.701 -6.183 -4.746 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.493 -4.606 -4.978 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.728 -4.693 -4.763 1.00 0.00 H new