USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.5 X(o=-0.5,f=-0.14) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0564 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 80:sc= -1.45! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 74:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.967 6.902 -6.971 1.00 0.00 N ATOM 2 CA ASP A 1 -10.347 6.386 -5.623 1.00 0.00 C ATOM 3 C ASP A 1 -9.097 6.007 -4.826 1.00 0.00 C ATOM 4 O ASP A 1 -8.270 5.237 -5.277 1.00 0.00 O ATOM 5 CB ASP A 1 -11.202 5.150 -5.899 1.00 0.00 C ATOM 6 CG ASP A 1 -12.199 4.952 -4.756 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.376 4.798 -5.042 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.770 4.961 -3.612 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.826 7.155 -7.500 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.366 7.744 -6.864 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.445 6.167 -7.489 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.883 7.130 -5.034 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.734 5.266 -6.843 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.566 4.270 -5.998 1.00 0.00 H new ATOM 16 N CYS A 2 -8.953 6.540 -3.644 1.00 0.00 N ATOM 17 CA CYS A 2 -7.758 6.209 -2.817 1.00 0.00 C ATOM 18 C CYS A 2 -8.049 4.966 -1.964 1.00 0.00 C ATOM 19 O CYS A 2 -9.157 4.471 -1.924 1.00 0.00 O ATOM 20 CB CYS A 2 -7.508 7.474 -1.967 1.00 0.00 C ATOM 21 SG CYS A 2 -7.315 7.080 -0.202 1.00 0.00 S ATOM 0 H CYS A 2 -9.611 7.190 -3.215 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.874 5.962 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.612 7.981 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.339 8.167 -2.095 1.00 0.00 H new ATOM 26 N VAL A 3 -7.055 4.463 -1.290 1.00 0.00 N ATOM 27 CA VAL A 3 -7.254 3.257 -0.444 1.00 0.00 C ATOM 28 C VAL A 3 -6.446 3.401 0.851 1.00 0.00 C ATOM 29 O VAL A 3 -5.608 4.275 0.972 1.00 0.00 O ATOM 30 CB VAL A 3 -6.733 2.100 -1.293 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.066 0.770 -0.616 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.400 2.149 -2.672 1.00 0.00 C ATOM 0 H VAL A 3 -6.107 4.839 -1.289 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.293 3.104 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.652 2.187 -1.401 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.692 -0.052 -1.226 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.597 0.735 0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.147 0.678 -0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.032 1.325 -3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.480 2.061 -2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.162 3.095 -3.158 1.00 0.00 H new ATOM 42 N ARG A 4 -6.697 2.564 1.825 1.00 0.00 N ATOM 43 CA ARG A 4 -5.949 2.678 3.113 1.00 0.00 C ATOM 44 C ARG A 4 -4.849 1.616 3.214 1.00 0.00 C ATOM 45 O ARG A 4 -4.603 0.861 2.293 1.00 0.00 O ATOM 46 CB ARG A 4 -7.000 2.462 4.203 1.00 0.00 C ATOM 47 CG ARG A 4 -8.260 3.268 3.871 1.00 0.00 C ATOM 48 CD ARG A 4 -9.319 3.026 4.948 1.00 0.00 C ATOM 49 NE ARG A 4 -10.399 4.010 4.657 1.00 0.00 N ATOM 50 CZ ARG A 4 -10.624 4.995 5.482 1.00 0.00 C ATOM 51 NH1 ARG A 4 -10.800 4.754 6.754 1.00 0.00 N ATOM 52 NH2 ARG A 4 -10.675 6.221 5.038 1.00 0.00 N ATOM 0 H ARG A 4 -7.384 1.811 1.785 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.451 3.643 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.244 1.403 4.282 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.604 2.770 5.170 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.021 4.330 3.813 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.645 2.975 2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.696 2.004 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.908 3.176 5.946 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.963 3.913 3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.761 3.796 7.102 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.976 5.524 7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.539 6.410 4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.851 6.990 5.684 1.00 0.00 H new ATOM 66 N PHE A 5 -4.185 1.565 4.338 1.00 0.00 N ATOM 67 CA PHE A 5 -3.088 0.574 4.544 1.00 0.00 C ATOM 68 C PHE A 5 -3.471 -0.803 3.986 1.00 0.00 C ATOM 69 O PHE A 5 -4.546 -1.308 4.235 1.00 0.00 O ATOM 70 CB PHE A 5 -2.926 0.500 6.065 1.00 0.00 C ATOM 71 CG PHE A 5 -1.466 0.350 6.426 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.621 -0.435 5.630 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.955 0.998 7.557 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.729 -0.573 5.967 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.396 0.860 7.895 1.00 0.00 C ATOM 76 CZ PHE A 5 1.238 0.076 7.099 1.00 0.00 C ATOM 0 H PHE A 5 -4.359 2.178 5.135 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.172 0.868 4.032 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.332 1.401 6.526 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.494 -0.343 6.458 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.013 -0.934 4.756 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.605 1.605 8.170 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.379 -1.180 5.354 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.788 1.358 8.769 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.281 -0.029 7.358 1.00 0.00 H new ATOM 86 N TRP A 6 -2.585 -1.417 3.248 1.00 0.00 N ATOM 87 CA TRP A 6 -2.879 -2.770 2.690 1.00 0.00 C ATOM 88 C TRP A 6 -4.095 -2.724 1.776 1.00 0.00 C ATOM 89 O TRP A 6 -5.112 -3.335 2.036 1.00 0.00 O ATOM 90 CB TRP A 6 -3.139 -3.650 3.914 1.00 0.00 C ATOM 91 CG TRP A 6 -1.998 -3.489 4.866 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.072 -2.898 6.083 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.613 -3.902 4.697 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.820 -2.924 6.667 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.113 -3.531 5.853 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.076 -4.558 3.661 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.476 -3.800 5.975 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.448 -4.830 3.782 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.148 -4.451 4.938 1.00 0.00 C ATOM 0 H TRP A 6 -1.669 -1.040 3.007 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.060 -3.153 2.082 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.075 -3.365 4.394 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.239 -4.694 3.616 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.963 -2.476 6.524 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.611 -2.541 7.589 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.453 -4.854 2.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.009 -3.506 6.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.968 -5.334 2.981 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.204 -4.662 5.025 1.00 0.00 H new ATOM 110 N GLY A 7 -3.983 -2.016 0.694 1.00 0.00 N ATOM 111 CA GLY A 7 -5.110 -1.932 -0.265 1.00 0.00 C ATOM 112 C GLY A 7 -4.624 -2.380 -1.640 1.00 0.00 C ATOM 113 O GLY A 7 -3.680 -1.836 -2.177 1.00 0.00 O ATOM 0 H GLY A 7 -3.152 -1.487 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.935 -2.562 0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.488 -0.911 -0.313 1.00 0.00 H new ATOM 117 N LYS A 8 -5.256 -3.375 -2.203 1.00 0.00 N ATOM 118 CA LYS A 8 -4.837 -3.877 -3.545 1.00 0.00 C ATOM 119 C LYS A 8 -4.406 -2.707 -4.427 1.00 0.00 C ATOM 120 O LYS A 8 -5.138 -1.755 -4.619 1.00 0.00 O ATOM 121 CB LYS A 8 -6.083 -4.553 -4.117 1.00 0.00 C ATOM 122 CG LYS A 8 -7.295 -3.642 -3.918 1.00 0.00 C ATOM 123 CD LYS A 8 -8.366 -3.982 -4.954 1.00 0.00 C ATOM 124 CE LYS A 8 -8.964 -5.355 -4.642 1.00 0.00 C ATOM 125 NZ LYS A 8 -10.410 -5.224 -4.960 1.00 0.00 N ATOM 0 H LYS A 8 -6.049 -3.865 -1.789 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.992 -4.563 -3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.942 -4.762 -5.177 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.249 -5.510 -3.623 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.695 -3.767 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.998 -2.598 -4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.148 -3.223 -4.946 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.932 -3.982 -5.954 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.497 -6.135 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.812 -5.624 -3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.890 -6.127 -4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.829 -4.479 -4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.524 -4.974 -5.963 1.00 0.00 H new ATOM 139 N CYS A 9 -3.210 -2.760 -4.939 1.00 0.00 N ATOM 140 CA CYS A 9 -2.709 -1.642 -5.780 1.00 0.00 C ATOM 141 C CYS A 9 -1.648 -2.155 -6.759 1.00 0.00 C ATOM 142 O CYS A 9 -0.964 -3.125 -6.499 1.00 0.00 O ATOM 143 CB CYS A 9 -2.098 -0.665 -4.768 1.00 0.00 C ATOM 144 SG CYS A 9 -0.931 0.449 -5.595 1.00 0.00 S ATOM 0 H CYS A 9 -2.556 -3.532 -4.810 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.487 -1.177 -6.386 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.887 -0.086 -4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.587 -1.219 -3.980 1.00 0.00 H new ATOM 149 N SER A 10 -1.500 -1.501 -7.878 1.00 0.00 N ATOM 150 CA SER A 10 -0.481 -1.939 -8.870 1.00 0.00 C ATOM 151 C SER A 10 0.675 -0.936 -8.890 1.00 0.00 C ATOM 152 O SER A 10 1.833 -1.303 -8.876 1.00 0.00 O ATOM 153 CB SER A 10 -1.211 -1.948 -10.210 1.00 0.00 C ATOM 154 OG SER A 10 -0.976 -3.185 -10.866 1.00 0.00 O ATOM 0 H SER A 10 -2.043 -0.680 -8.148 1.00 0.00 H new ATOM 0 HA SER A 10 -0.058 -2.916 -8.637 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.280 -1.803 -10.055 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.864 -1.122 -10.831 1.00 0.00 H new ATOM 0 HG SER A 10 -1.445 -3.193 -11.726 1.00 0.00 H new ATOM 160 N GLN A 11 0.364 0.329 -8.913 1.00 0.00 N ATOM 161 CA GLN A 11 1.433 1.368 -8.924 1.00 0.00 C ATOM 162 C GLN A 11 1.016 2.545 -8.042 1.00 0.00 C ATOM 163 O GLN A 11 -0.143 2.903 -7.980 1.00 0.00 O ATOM 164 CB GLN A 11 1.551 1.805 -10.385 1.00 0.00 C ATOM 165 CG GLN A 11 2.885 2.525 -10.599 1.00 0.00 C ATOM 166 CD GLN A 11 3.649 1.857 -11.742 1.00 0.00 C ATOM 167 OE1 GLN A 11 4.852 1.710 -11.681 1.00 0.00 O ATOM 168 NE2 GLN A 11 2.993 1.446 -12.794 1.00 0.00 N ATOM 0 H GLN A 11 -0.590 0.691 -8.925 1.00 0.00 H new ATOM 0 HA GLN A 11 2.382 0.995 -8.538 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.485 0.937 -11.041 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.724 2.465 -10.646 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.710 3.576 -10.830 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.478 2.494 -9.685 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.982 1.570 -12.845 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.492 1.001 -13.565 1.00 0.00 H new ATOM 177 N THR A 12 1.947 3.149 -7.353 1.00 0.00 N ATOM 178 CA THR A 12 1.593 4.300 -6.471 1.00 0.00 C ATOM 179 C THR A 12 0.601 5.223 -7.174 1.00 0.00 C ATOM 180 O THR A 12 0.973 6.072 -7.958 1.00 0.00 O ATOM 181 CB THR A 12 2.914 5.030 -6.210 1.00 0.00 C ATOM 182 OG1 THR A 12 3.924 4.079 -5.901 1.00 0.00 O ATOM 183 CG2 THR A 12 2.741 5.994 -5.036 1.00 0.00 C ATOM 0 H THR A 12 2.935 2.896 -7.362 1.00 0.00 H new ATOM 0 HA THR A 12 1.120 3.974 -5.545 1.00 0.00 H new ATOM 0 HB THR A 12 3.203 5.592 -7.098 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.771 4.543 -5.735 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.681 6.513 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.965 6.722 -5.274 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.453 5.435 -4.146 1.00 0.00 H new ATOM 191 N SER A 13 -0.666 5.061 -6.903 1.00 0.00 N ATOM 192 CA SER A 13 -1.684 5.926 -7.558 1.00 0.00 C ATOM 193 C SER A 13 -3.095 5.500 -7.137 1.00 0.00 C ATOM 194 O SER A 13 -3.955 6.325 -6.899 1.00 0.00 O ATOM 195 CB SER A 13 -1.479 5.696 -9.052 1.00 0.00 C ATOM 196 OG SER A 13 -2.581 6.241 -9.766 1.00 0.00 O ATOM 0 H SER A 13 -1.038 4.366 -6.256 1.00 0.00 H new ATOM 0 HA SER A 13 -1.578 6.975 -7.283 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.551 6.164 -9.380 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.388 4.630 -9.259 1.00 0.00 H new ATOM 0 HG SER A 13 -2.452 6.096 -10.727 1.00 0.00 H new ATOM 202 N ASP A 14 -3.337 4.222 -7.042 1.00 0.00 N ATOM 203 CA ASP A 14 -4.691 3.749 -6.633 1.00 0.00 C ATOM 204 C ASP A 14 -4.975 4.157 -5.188 1.00 0.00 C ATOM 205 O ASP A 14 -5.851 4.952 -4.917 1.00 0.00 O ATOM 206 CB ASP A 14 -4.633 2.227 -6.762 1.00 0.00 C ATOM 207 CG ASP A 14 -5.773 1.748 -7.661 1.00 0.00 C ATOM 208 OD1 ASP A 14 -6.834 1.453 -7.134 1.00 0.00 O ATOM 209 OD2 ASP A 14 -5.569 1.685 -8.862 1.00 0.00 O ATOM 0 H ASP A 14 -2.657 3.485 -7.229 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.484 4.178 -7.245 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.673 1.923 -7.180 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.713 1.765 -5.778 1.00 0.00 H new ATOM 215 N CYS A 15 -4.237 3.620 -4.259 1.00 0.00 N ATOM 216 CA CYS A 15 -4.458 3.975 -2.830 1.00 0.00 C ATOM 217 C CYS A 15 -4.288 5.482 -2.626 1.00 0.00 C ATOM 218 O CYS A 15 -4.244 6.246 -3.569 1.00 0.00 O ATOM 219 CB CYS A 15 -3.382 3.212 -2.065 1.00 0.00 C ATOM 220 SG CYS A 15 -1.755 3.839 -2.544 1.00 0.00 S ATOM 0 H CYS A 15 -3.488 2.949 -4.428 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.462 3.719 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.529 3.330 -0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.452 2.146 -2.281 1.00 0.00 H new ATOM 225 N CYS A 16 -4.192 5.917 -1.399 1.00 0.00 N ATOM 226 CA CYS A 16 -4.021 7.377 -1.135 1.00 0.00 C ATOM 227 C CYS A 16 -2.565 7.797 -1.372 1.00 0.00 C ATOM 228 O CYS A 16 -1.661 6.997 -1.232 1.00 0.00 O ATOM 229 CB CYS A 16 -4.384 7.561 0.334 1.00 0.00 C ATOM 230 SG CYS A 16 -5.968 8.427 0.463 1.00 0.00 S ATOM 0 H CYS A 16 -4.224 5.326 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.642 7.984 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.447 6.591 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.605 8.128 0.843 1.00 0.00 H new ATOM 235 N PRO A 17 -2.384 9.050 -1.718 1.00 0.00 N ATOM 236 CA PRO A 17 -1.025 9.592 -1.969 1.00 0.00 C ATOM 237 C PRO A 17 -0.162 9.499 -0.711 1.00 0.00 C ATOM 238 O PRO A 17 1.029 9.737 -0.743 1.00 0.00 O ATOM 239 CB PRO A 17 -1.306 11.061 -2.309 1.00 0.00 C ATOM 240 CG PRO A 17 -2.826 11.304 -2.241 1.00 0.00 C ATOM 241 CD PRO A 17 -3.522 9.986 -1.877 1.00 0.00 C ATOM 0 HA PRO A 17 -0.485 9.054 -2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.787 11.716 -1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.930 11.297 -3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.053 12.068 -1.498 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.193 11.672 -3.199 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.104 10.075 -0.960 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.208 9.661 -2.659 1.00 0.00 H new ATOM 249 N HIS A 18 -0.754 9.175 0.403 1.00 0.00 N ATOM 250 CA HIS A 18 0.033 9.093 1.663 1.00 0.00 C ATOM 251 C HIS A 18 0.538 7.667 1.889 1.00 0.00 C ATOM 252 O HIS A 18 0.932 7.303 2.979 1.00 0.00 O ATOM 253 CB HIS A 18 -0.950 9.498 2.750 1.00 0.00 C ATOM 254 CG HIS A 18 -0.455 10.747 3.419 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.117 10.788 4.762 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.233 12.012 2.936 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.284 12.041 5.041 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.234 12.828 3.961 1.00 0.00 N ATOM 0 H HIS A 18 -1.748 8.964 0.496 1.00 0.00 H new ATOM 0 HA HIS A 18 0.916 9.731 1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.937 9.668 2.320 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.054 8.696 3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.396 12.326 1.916 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.607 12.371 6.017 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.485 13.815 3.902 1.00 0.00 H new ATOM 267 N LEU A 19 0.528 6.858 0.867 1.00 0.00 N ATOM 268 CA LEU A 19 1.009 5.456 1.026 1.00 0.00 C ATOM 269 C LEU A 19 1.881 5.058 -0.168 1.00 0.00 C ATOM 270 O LEU A 19 2.159 5.854 -1.041 1.00 0.00 O ATOM 271 CB LEU A 19 -0.258 4.600 1.062 1.00 0.00 C ATOM 272 CG LEU A 19 -1.145 5.044 2.227 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.369 5.782 1.680 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.604 3.812 3.010 1.00 0.00 C ATOM 0 H LEU A 19 0.209 7.105 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 19 1.614 5.330 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.801 4.696 0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.005 3.548 1.172 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.582 5.707 2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.003 6.099 2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.045 6.656 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.933 5.117 1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.236 4.124 3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.169 3.152 2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.734 3.281 3.396 1.00 0.00 H new ATOM 286 N ALA A 20 2.305 3.826 -0.212 1.00 0.00 N ATOM 287 CA ALA A 20 3.150 3.369 -1.351 1.00 0.00 C ATOM 288 C ALA A 20 2.692 1.985 -1.807 1.00 0.00 C ATOM 289 O ALA A 20 2.259 1.175 -1.016 1.00 0.00 O ATOM 290 CB ALA A 20 4.574 3.313 -0.794 1.00 0.00 C ATOM 0 H ALA A 20 2.103 3.115 0.491 1.00 0.00 H new ATOM 0 HA ALA A 20 3.084 4.031 -2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.258 2.983 -1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.869 4.304 -0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.611 2.612 0.040 1.00 0.00 H new ATOM 296 N CYS A 21 2.776 1.708 -3.077 1.00 0.00 N ATOM 297 CA CYS A 21 2.336 0.375 -3.576 1.00 0.00 C ATOM 298 C CYS A 21 3.454 -0.655 -3.393 1.00 0.00 C ATOM 299 O CYS A 21 4.138 -1.016 -4.329 1.00 0.00 O ATOM 300 CB CYS A 21 2.043 0.596 -5.060 1.00 0.00 C ATOM 301 SG CYS A 21 0.799 -0.595 -5.619 1.00 0.00 S ATOM 0 H CYS A 21 3.130 2.345 -3.791 1.00 0.00 H new ATOM 0 HA CYS A 21 1.468 -0.007 -3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.686 1.613 -5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.957 0.482 -5.642 1.00 0.00 H new ATOM 306 N LYS A 22 3.645 -1.128 -2.190 1.00 0.00 N ATOM 307 CA LYS A 22 4.722 -2.130 -1.943 1.00 0.00 C ATOM 308 C LYS A 22 4.324 -3.055 -0.788 1.00 0.00 C ATOM 309 O LYS A 22 4.270 -2.643 0.354 1.00 0.00 O ATOM 310 CB LYS A 22 5.959 -1.310 -1.559 1.00 0.00 C ATOM 311 CG LYS A 22 6.015 -0.017 -2.380 1.00 0.00 C ATOM 312 CD LYS A 22 7.390 0.632 -2.225 1.00 0.00 C ATOM 313 CE LYS A 22 7.759 0.698 -0.742 1.00 0.00 C ATOM 314 NZ LYS A 22 8.512 1.976 -0.592 1.00 0.00 N ATOM 0 H LYS A 22 3.102 -0.864 -1.368 1.00 0.00 H new ATOM 0 HA LYS A 22 4.904 -2.757 -2.816 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.931 -1.073 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.861 -1.897 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.820 -0.233 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.238 0.671 -2.047 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.138 0.058 -2.772 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.381 1.634 -2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.869 0.687 -0.112 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.368 -0.157 -0.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.801 2.094 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.357 1.954 -1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.904 2.772 -0.873 1.00 0.00 H new ATOM 328 N SER A 23 4.039 -4.299 -1.071 1.00 0.00 N ATOM 329 CA SER A 23 3.643 -5.230 0.022 1.00 0.00 C ATOM 330 C SER A 23 4.632 -6.392 0.134 1.00 0.00 C ATOM 331 O SER A 23 5.474 -6.596 -0.716 1.00 0.00 O ATOM 332 CB SER A 23 2.267 -5.757 -0.372 1.00 0.00 C ATOM 333 OG SER A 23 1.995 -5.410 -1.724 1.00 0.00 O ATOM 0 H SER A 23 4.063 -4.707 -2.006 1.00 0.00 H new ATOM 0 HA SER A 23 3.632 -4.725 0.988 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.232 -6.839 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.504 -5.337 0.283 1.00 0.00 H new ATOM 0 HG SER A 23 2.454 -6.037 -2.321 1.00 0.00 H new ATOM 339 N LYS A 24 4.517 -7.162 1.179 1.00 0.00 N ATOM 340 CA LYS A 24 5.425 -8.331 1.365 1.00 0.00 C ATOM 341 C LYS A 24 4.598 -9.537 1.811 1.00 0.00 C ATOM 342 O LYS A 24 5.013 -10.328 2.634 1.00 0.00 O ATOM 343 CB LYS A 24 6.396 -7.904 2.464 1.00 0.00 C ATOM 344 CG LYS A 24 5.603 -7.426 3.681 1.00 0.00 C ATOM 345 CD LYS A 24 6.568 -7.012 4.795 1.00 0.00 C ATOM 346 CE LYS A 24 7.344 -8.237 5.283 1.00 0.00 C ATOM 347 NZ LYS A 24 8.457 -7.683 6.104 1.00 0.00 N ATOM 0 H LYS A 24 3.827 -7.032 1.919 1.00 0.00 H new ATOM 0 HA LYS A 24 5.953 -8.613 0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.040 -8.739 2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.045 -7.106 2.102 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.968 -6.584 3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.945 -8.220 4.033 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.259 -6.253 4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.015 -6.566 5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.709 -8.898 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.724 -8.823 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.036 -8.463 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.048 -7.063 5.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.065 -7.136 6.896 1.00 0.00 H new ATOM 361 N TRP A 25 3.416 -9.665 1.273 1.00 0.00 N ATOM 362 CA TRP A 25 2.526 -10.798 1.651 1.00 0.00 C ATOM 363 C TRP A 25 1.133 -10.599 1.023 1.00 0.00 C ATOM 364 O TRP A 25 0.670 -11.456 0.299 1.00 0.00 O ATOM 365 CB TRP A 25 2.471 -10.783 3.183 1.00 0.00 C ATOM 366 CG TRP A 25 1.234 -11.483 3.653 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.369 -11.008 4.576 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.714 -12.779 3.233 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.649 -11.927 4.750 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.482 -13.037 3.945 1.00 0.00 C ATOM 371 CE3 TRP A 25 1.159 -13.746 2.314 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.210 -14.211 3.752 1.00 0.00 C ATOM 373 CZ3 TRP A 25 0.430 -14.930 2.117 1.00 0.00 C ATOM 374 CH2 TRP A 25 -0.754 -15.161 2.833 1.00 0.00 C ATOM 0 H TRP A 25 3.026 -9.026 0.581 1.00 0.00 H new ATOM 0 HA TRP A 25 2.892 -11.759 1.290 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.355 -11.272 3.593 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.479 -9.755 3.546 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.458 -10.064 5.093 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.429 -11.801 5.395 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.068 -13.577 1.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.119 -14.385 4.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.783 -15.667 1.410 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.313 -16.072 2.675 1.00 0.00 H new ATOM 385 N PRO A 26 0.510 -9.468 1.293 1.00 0.00 N ATOM 386 CA PRO A 26 -0.824 -9.188 0.705 1.00 0.00 C ATOM 387 C PRO A 26 -0.754 -9.306 -0.820 1.00 0.00 C ATOM 388 O PRO A 26 -1.759 -9.432 -1.493 1.00 0.00 O ATOM 389 CB PRO A 26 -1.087 -7.744 1.136 1.00 0.00 C ATOM 390 CG PRO A 26 0.114 -7.250 1.962 1.00 0.00 C ATOM 391 CD PRO A 26 1.076 -8.424 2.181 1.00 0.00 C ATOM 0 HA PRO A 26 -1.606 -9.875 1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.231 -7.109 0.262 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.001 -7.686 1.727 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.622 -6.437 1.442 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.223 -6.854 2.920 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.099 -8.168 1.906 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.096 -8.744 3.223 1.00 0.00 H new ATOM 399 N ARG A 27 0.435 -9.272 -1.358 1.00 0.00 N ATOM 400 CA ARG A 27 0.614 -9.394 -2.832 1.00 0.00 C ATOM 401 C ARG A 27 -0.074 -8.249 -3.583 1.00 0.00 C ATOM 402 O ARG A 27 -1.267 -8.265 -3.820 1.00 0.00 O ATOM 403 CB ARG A 27 -0.002 -10.745 -3.207 1.00 0.00 C ATOM 404 CG ARG A 27 0.991 -11.863 -2.887 1.00 0.00 C ATOM 405 CD ARG A 27 0.550 -13.158 -3.574 1.00 0.00 C ATOM 406 NE ARG A 27 -0.523 -13.713 -2.701 1.00 0.00 N ATOM 407 CZ ARG A 27 -0.526 -14.982 -2.399 1.00 0.00 C ATOM 408 NH1 ARG A 27 0.582 -15.565 -2.029 1.00 0.00 N ATOM 409 NH2 ARG A 27 -1.633 -15.670 -2.470 1.00 0.00 N ATOM 0 H ARG A 27 1.301 -9.163 -0.831 1.00 0.00 H new ATOM 0 HA ARG A 27 1.667 -9.336 -3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.930 -10.899 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.254 -10.760 -4.267 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.989 -11.583 -3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.049 -12.013 -1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.179 -12.964 -4.580 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.381 -13.857 -3.670 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.255 -13.101 -2.340 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.448 -15.028 -1.976 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.582 -16.557 -1.792 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.498 -15.215 -2.762 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.633 -16.662 -2.233 1.00 0.00 H new ATOM 423 N ASN A 28 0.695 -7.271 -3.985 1.00 0.00 N ATOM 424 CA ASN A 28 0.147 -6.117 -4.763 1.00 0.00 C ATOM 425 C ASN A 28 -0.860 -5.274 -3.966 1.00 0.00 C ATOM 426 O ASN A 28 -2.059 -5.435 -4.097 1.00 0.00 O ATOM 427 CB ASN A 28 -0.530 -6.747 -5.982 1.00 0.00 C ATOM 428 CG ASN A 28 0.408 -6.655 -7.189 1.00 0.00 C ATOM 429 OD1 ASN A 28 0.152 -5.915 -8.119 1.00 0.00 O ATOM 430 ND2 ASN A 28 1.494 -7.381 -7.212 1.00 0.00 N ATOM 0 H ASN A 28 1.698 -7.221 -3.804 1.00 0.00 H new ATOM 0 HA ASN A 28 0.946 -5.424 -5.028 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.776 -7.789 -5.777 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.468 -6.234 -6.196 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.127 -7.327 -8.010 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.709 -8.002 -6.432 1.00 0.00 H new ATOM 437 N ILE A 29 -0.379 -4.341 -3.188 1.00 0.00 N ATOM 438 CA ILE A 29 -1.290 -3.432 -2.426 1.00 0.00 C ATOM 439 C ILE A 29 -0.540 -2.149 -2.084 1.00 0.00 C ATOM 440 O ILE A 29 0.563 -1.923 -2.539 1.00 0.00 O ATOM 441 CB ILE A 29 -1.696 -4.154 -1.147 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.483 -4.261 -0.221 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.210 -5.559 -1.483 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.334 -2.978 0.600 1.00 0.00 C ATOM 0 H ILE A 29 0.616 -4.167 -3.045 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.173 -3.178 -3.012 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.488 -3.593 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.598 -5.117 0.444 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.419 -4.433 -0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.499 -6.070 -0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.074 -5.482 -2.143 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.423 -6.125 -1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.532 -3.064 1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.198 -2.130 -0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.230 -2.824 1.201 1.00 0.00 H new ATOM 456 N CYS A 30 -1.128 -1.307 -1.289 1.00 0.00 N ATOM 457 CA CYS A 30 -0.448 -0.036 -0.923 1.00 0.00 C ATOM 458 C CYS A 30 -0.277 0.060 0.592 1.00 0.00 C ATOM 459 O CYS A 30 -1.232 0.218 1.325 1.00 0.00 O ATOM 460 CB CYS A 30 -1.387 1.051 -1.421 1.00 0.00 C ATOM 461 SG CYS A 30 -0.457 2.588 -1.634 1.00 0.00 S ATOM 0 H CYS A 30 -2.051 -1.442 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 30 0.549 0.044 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.840 0.752 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.200 1.199 -0.711 1.00 0.00 H new ATOM 466 N VAL A 31 0.933 -0.024 1.073 1.00 0.00 N ATOM 467 CA VAL A 31 1.147 0.073 2.543 1.00 0.00 C ATOM 468 C VAL A 31 1.459 1.514 2.943 1.00 0.00 C ATOM 469 O VAL A 31 2.280 2.180 2.341 1.00 0.00 O ATOM 470 CB VAL A 31 2.334 -0.833 2.858 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.970 -2.279 2.530 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.549 -0.405 2.027 1.00 0.00 C ATOM 0 H VAL A 31 1.777 -0.155 0.515 1.00 0.00 H new ATOM 0 HA VAL A 31 0.257 -0.229 3.094 1.00 0.00 H new ATOM 0 HB VAL A 31 2.580 -0.751 3.917 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.817 -2.927 2.754 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.112 -2.583 3.129 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.721 -2.361 1.472 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.394 -1.055 2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.309 -0.481 0.966 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.809 0.626 2.267 1.00 0.00 H new ATOM 482 N TRP A 32 0.815 1.992 3.962 1.00 0.00 N ATOM 483 CA TRP A 32 1.065 3.378 4.428 1.00 0.00 C ATOM 484 C TRP A 32 2.577 3.635 4.502 1.00 0.00 C ATOM 485 O TRP A 32 3.356 2.733 4.737 1.00 0.00 O ATOM 486 CB TRP A 32 0.398 3.405 5.808 1.00 0.00 C ATOM 487 CG TRP A 32 1.204 4.197 6.791 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.172 3.686 7.584 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.123 5.616 7.104 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.694 4.702 8.362 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.080 5.911 8.103 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.322 6.668 6.622 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.238 7.202 8.608 1.00 0.00 C ATOM 494 CZ3 TRP A 32 0.478 7.969 7.129 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.433 8.236 8.119 1.00 0.00 C ATOM 0 H TRP A 32 0.118 1.477 4.499 1.00 0.00 H new ATOM 0 HA TRP A 32 0.671 4.154 3.771 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.600 3.836 5.723 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.275 2.386 6.174 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.486 2.653 7.606 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.442 4.574 9.044 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.417 6.474 5.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.976 7.401 9.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.143 8.769 6.753 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.547 9.239 8.504 1.00 0.00 H new ATOM 506 N ASP A 33 2.994 4.854 4.300 1.00 0.00 N ATOM 507 CA ASP A 33 4.451 5.163 4.354 1.00 0.00 C ATOM 508 C ASP A 33 4.925 5.248 5.809 1.00 0.00 C ATOM 509 O ASP A 33 5.072 6.319 6.361 1.00 0.00 O ATOM 510 CB ASP A 33 4.592 6.521 3.665 1.00 0.00 C ATOM 511 CG ASP A 33 5.503 6.383 2.443 1.00 0.00 C ATOM 512 OD1 ASP A 33 5.941 7.405 1.938 1.00 0.00 O ATOM 513 OD2 ASP A 33 5.747 5.259 2.032 1.00 0.00 O ATOM 0 H ASP A 33 2.389 5.650 4.100 1.00 0.00 H new ATOM 0 HA ASP A 33 5.053 4.394 3.871 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.612 6.890 3.361 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.006 7.252 4.360 1.00 0.00 H new ATOM 519 N GLY A 34 5.165 4.124 6.431 1.00 0.00 N ATOM 520 CA GLY A 34 5.630 4.140 7.846 1.00 0.00 C ATOM 521 C GLY A 34 6.973 3.418 7.949 1.00 0.00 C ATOM 522 O GLY A 34 7.883 3.868 8.618 1.00 0.00 O ATOM 0 H GLY A 34 5.059 3.197 6.019 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.730 5.168 8.196 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.894 3.655 8.487 1.00 0.00 H new ATOM 526 N SER A 35 7.106 2.300 7.289 1.00 0.00 N ATOM 527 CA SER A 35 8.390 1.546 7.346 1.00 0.00 C ATOM 528 C SER A 35 9.344 2.052 6.258 1.00 0.00 C ATOM 529 O SER A 35 9.607 1.375 5.285 1.00 0.00 O ATOM 530 CB SER A 35 8.006 0.091 7.089 1.00 0.00 C ATOM 531 OG SER A 35 7.857 -0.119 5.692 1.00 0.00 O ATOM 0 H SER A 35 6.380 1.876 6.712 1.00 0.00 H new ATOM 0 HA SER A 35 8.901 1.668 8.301 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.772 -0.574 7.488 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.076 -0.148 7.605 1.00 0.00 H new ATOM 0 HG SER A 35 8.741 -0.146 5.269 1.00 0.00 H new ATOM 537 N VAL A 36 9.864 3.239 6.420 1.00 0.00 N ATOM 538 CA VAL A 36 10.798 3.791 5.399 1.00 0.00 C ATOM 539 C VAL A 36 10.130 3.821 4.023 1.00 0.00 C ATOM 540 O VAL A 36 10.818 3.572 3.044 1.00 0.00 O ATOM 541 CB VAL A 36 11.988 2.833 5.397 1.00 0.00 C ATOM 542 CG1 VAL A 36 13.080 3.373 4.471 1.00 0.00 C ATOM 543 CG2 VAL A 36 12.541 2.707 6.816 1.00 0.00 C ATOM 544 OXT VAL A 36 8.943 4.090 3.968 1.00 0.00 O ATOM 0 H VAL A 36 9.682 3.850 7.216 1.00 0.00 H new ATOM 0 HA VAL A 36 11.096 4.815 5.625 1.00 0.00 H new ATOM 0 HB VAL A 36 11.665 1.854 5.043 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.928 2.688 4.471 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.687 3.464 3.459 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.404 4.352 4.823 1.00 0.00 H new ATOM 0 HG21 VAL A 36 13.390 2.024 6.816 1.00 0.00 H new ATOM 0 HG22 VAL A 36 12.863 3.687 7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.764 2.321 7.476 1.00 0.00 H new TER 554 VAL A 36