USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 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+ 171:sc= 0.563 (180deg=0.437) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -45:sc= 0.902 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.757 USER MOD Single : A 13 SER OG : rot 180:sc= -0.211 USER MOD Single : A 18 HIS : no HD1:sc= -0.0465 X(o=-0.046,f=-0.11) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 90:sc= -0.725! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0792 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.487 5.069 -6.548 1.00 0.00 N ATOM 2 CA ASP A 1 -10.376 6.014 -5.398 1.00 0.00 C ATOM 3 C ASP A 1 -9.203 5.617 -4.498 1.00 0.00 C ATOM 4 O ASP A 1 -8.690 4.518 -4.579 1.00 0.00 O ATOM 5 CB ASP A 1 -11.700 5.879 -4.647 1.00 0.00 C ATOM 6 CG ASP A 1 -11.844 4.449 -4.123 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.852 4.167 -3.496 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.945 3.659 -4.360 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.370 5.253 -7.065 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.678 5.203 -7.187 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.490 4.091 -6.195 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.194 7.039 -5.721 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.735 6.587 -3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.532 6.121 -5.308 1.00 0.00 H new ATOM 16 N CYS A 2 -8.774 6.504 -3.644 1.00 0.00 N ATOM 17 CA CYS A 2 -7.633 6.180 -2.740 1.00 0.00 C ATOM 18 C CYS A 2 -7.942 4.914 -1.932 1.00 0.00 C ATOM 19 O CYS A 2 -9.049 4.414 -1.930 1.00 0.00 O ATOM 20 CB CYS A 2 -7.477 7.429 -1.847 1.00 0.00 C ATOM 21 SG CYS A 2 -7.221 6.984 -0.103 1.00 0.00 S ATOM 0 H CYS A 2 -9.164 7.440 -3.532 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.707 5.965 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.634 8.024 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.366 8.053 -1.936 1.00 0.00 H new ATOM 26 N VAL A 3 -6.958 4.402 -1.250 1.00 0.00 N ATOM 27 CA VAL A 3 -7.156 3.175 -0.436 1.00 0.00 C ATOM 28 C VAL A 3 -6.378 3.303 0.876 1.00 0.00 C ATOM 29 O VAL A 3 -5.484 4.120 0.995 1.00 0.00 O ATOM 30 CB VAL A 3 -6.590 2.045 -1.295 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.910 0.700 -0.644 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.221 2.097 -2.688 1.00 0.00 C ATOM 0 H VAL A 3 -6.014 4.787 -1.222 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.200 3.000 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.510 2.161 -1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.506 -0.106 -1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.462 0.660 0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.991 0.585 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.817 1.291 -3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.301 1.981 -2.603 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.994 3.056 -3.155 1.00 0.00 H new ATOM 42 N ARG A 4 -6.716 2.519 1.863 1.00 0.00 N ATOM 43 CA ARG A 4 -6.002 2.616 3.171 1.00 0.00 C ATOM 44 C ARG A 4 -4.873 1.582 3.266 1.00 0.00 C ATOM 45 O ARG A 4 -4.516 0.937 2.299 1.00 0.00 O ATOM 46 CB ARG A 4 -7.075 2.341 4.225 1.00 0.00 C ATOM 47 CG ARG A 4 -7.389 0.845 4.263 1.00 0.00 C ATOM 48 CD ARG A 4 -8.742 0.625 4.944 1.00 0.00 C ATOM 49 NE ARG A 4 -8.467 0.768 6.402 1.00 0.00 N ATOM 50 CZ ARG A 4 -7.927 -0.218 7.066 1.00 0.00 C ATOM 51 NH1 ARG A 4 -7.505 -1.279 6.434 1.00 0.00 N ATOM 52 NH2 ARG A 4 -7.809 -0.143 8.363 1.00 0.00 N ATOM 0 H ARG A 4 -7.454 1.816 1.822 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.531 3.590 3.303 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.731 2.675 5.204 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.978 2.906 3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.409 0.441 3.251 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.607 0.312 4.803 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.477 1.356 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.145 -0.361 4.713 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.701 1.637 6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.597 -1.339 5.420 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.083 -2.048 6.954 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.139 0.686 8.858 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.387 -0.913 8.882 1.00 0.00 H new ATOM 66 N PHE A 5 -4.301 1.441 4.434 1.00 0.00 N ATOM 67 CA PHE A 5 -3.183 0.474 4.632 1.00 0.00 C ATOM 68 C PHE A 5 -3.533 -0.909 4.071 1.00 0.00 C ATOM 69 O PHE A 5 -4.584 -1.452 4.344 1.00 0.00 O ATOM 70 CB PHE A 5 -3.003 0.399 6.147 1.00 0.00 C ATOM 71 CG PHE A 5 -1.531 0.305 6.483 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.669 -0.413 5.648 1.00 0.00 C ATOM 73 CD2 PHE A 5 -1.035 0.933 7.629 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.693 -0.501 5.958 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.328 0.844 7.940 1.00 0.00 C ATOM 76 CZ PHE A 5 1.191 0.128 7.104 1.00 0.00 C ATOM 0 H PHE A 5 -4.566 1.963 5.269 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.279 0.792 4.114 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.438 1.281 6.618 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.532 -0.468 6.543 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.054 -0.900 4.764 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.702 1.486 8.274 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.359 -1.054 5.313 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.713 1.328 8.825 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.242 0.061 7.343 1.00 0.00 H new ATOM 86 N TRP A 6 -2.650 -1.486 3.301 1.00 0.00 N ATOM 87 CA TRP A 6 -2.915 -2.839 2.736 1.00 0.00 C ATOM 88 C TRP A 6 -4.161 -2.818 1.858 1.00 0.00 C ATOM 89 O TRP A 6 -5.208 -3.313 2.222 1.00 0.00 O ATOM 90 CB TRP A 6 -3.111 -3.745 3.950 1.00 0.00 C ATOM 91 CG TRP A 6 -1.990 -3.519 4.916 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.101 -2.867 6.094 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.594 -3.926 4.801 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.864 -2.848 6.713 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.096 -3.489 5.956 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.130 -4.627 3.820 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.458 -3.736 6.131 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.502 -4.876 3.994 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.165 -4.433 5.147 1.00 0.00 C ATOM 0 H TRP A 6 -1.754 -1.076 3.039 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.100 -3.188 2.101 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.067 -3.532 4.427 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.135 -4.790 3.640 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.007 -2.432 6.488 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.683 -2.414 7.618 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.371 -4.976 2.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.963 -3.391 7.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.050 -5.413 3.234 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.219 -4.630 5.275 1.00 0.00 H new ATOM 110 N GLY A 7 -4.039 -2.256 0.694 1.00 0.00 N ATOM 111 CA GLY A 7 -5.188 -2.198 -0.240 1.00 0.00 C ATOM 112 C GLY A 7 -4.689 -2.516 -1.647 1.00 0.00 C ATOM 113 O GLY A 7 -3.765 -1.902 -2.139 1.00 0.00 O ATOM 0 H GLY A 7 -3.181 -1.829 0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.955 -2.912 0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.646 -1.209 -0.216 1.00 0.00 H new ATOM 117 N LYS A 8 -5.290 -3.480 -2.289 1.00 0.00 N ATOM 118 CA LYS A 8 -4.854 -3.862 -3.665 1.00 0.00 C ATOM 119 C LYS A 8 -4.457 -2.616 -4.458 1.00 0.00 C ATOM 120 O LYS A 8 -5.233 -1.694 -4.622 1.00 0.00 O ATOM 121 CB LYS A 8 -6.078 -4.529 -4.295 1.00 0.00 C ATOM 122 CG LYS A 8 -5.686 -5.149 -5.636 1.00 0.00 C ATOM 123 CD LYS A 8 -5.641 -6.673 -5.504 1.00 0.00 C ATOM 124 CE LYS A 8 -5.854 -7.311 -6.876 1.00 0.00 C ATOM 125 NZ LYS A 8 -4.798 -8.356 -6.978 1.00 0.00 N ATOM 0 H LYS A 8 -6.069 -4.024 -1.918 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.987 -4.523 -3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.471 -5.297 -3.628 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.871 -3.796 -4.439 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.404 -4.862 -6.404 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.713 -4.772 -5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.681 -6.985 -5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.411 -7.011 -4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.850 -7.746 -6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.760 -6.574 -7.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.877 -8.841 -7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.861 -7.911 -6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.917 -9.046 -6.209 1.00 0.00 H new ATOM 139 N CYS A 9 -3.241 -2.576 -4.928 1.00 0.00 N ATOM 140 CA CYS A 9 -2.770 -1.386 -5.689 1.00 0.00 C ATOM 141 C CYS A 9 -1.793 -1.816 -6.786 1.00 0.00 C ATOM 142 O CYS A 9 -0.919 -2.634 -6.572 1.00 0.00 O ATOM 143 CB CYS A 9 -2.069 -0.524 -4.629 1.00 0.00 C ATOM 144 SG CYS A 9 -0.892 0.610 -5.412 1.00 0.00 S ATOM 0 H CYS A 9 -2.551 -3.319 -4.817 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.575 -0.849 -6.190 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.809 0.043 -4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.548 -1.164 -3.917 1.00 0.00 H new ATOM 149 N SER A 10 -1.932 -1.265 -7.961 1.00 0.00 N ATOM 150 CA SER A 10 -1.010 -1.631 -9.072 1.00 0.00 C ATOM 151 C SER A 10 -1.043 -0.546 -10.152 1.00 0.00 C ATOM 152 O SER A 10 -1.998 -0.420 -10.891 1.00 0.00 O ATOM 153 CB SER A 10 -1.545 -2.956 -9.614 1.00 0.00 C ATOM 154 OG SER A 10 -2.143 -2.743 -10.887 1.00 0.00 O ATOM 0 H SER A 10 -2.646 -0.576 -8.199 1.00 0.00 H new ATOM 0 HA SER A 10 0.025 -1.722 -8.744 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.735 -3.680 -9.698 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.276 -3.375 -8.923 1.00 0.00 H new ATOM 0 HG SER A 10 -2.709 -1.944 -10.853 1.00 0.00 H new ATOM 160 N GLN A 11 -0.008 0.243 -10.241 1.00 0.00 N ATOM 161 CA GLN A 11 0.019 1.323 -11.268 1.00 0.00 C ATOM 162 C GLN A 11 -1.198 2.239 -11.098 1.00 0.00 C ATOM 163 O GLN A 11 -2.178 1.878 -10.478 1.00 0.00 O ATOM 164 CB GLN A 11 -0.043 0.594 -12.611 1.00 0.00 C ATOM 165 CG GLN A 11 1.360 0.126 -13.006 1.00 0.00 C ATOM 166 CD GLN A 11 1.332 -0.423 -14.432 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.956 -1.559 -14.650 1.00 0.00 O ATOM 168 NE2 GLN A 11 1.713 0.339 -15.420 1.00 0.00 N ATOM 0 H GLN A 11 0.820 0.187 -9.648 1.00 0.00 H new ATOM 0 HA GLN A 11 0.906 1.951 -11.187 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.716 -0.260 -12.542 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.446 1.256 -13.377 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.064 0.955 -12.938 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.706 -0.643 -12.316 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.028 1.292 -15.237 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.696 -0.018 -16.375 1.00 0.00 H new ATOM 177 N THR A 12 -1.139 3.422 -11.646 1.00 0.00 N ATOM 178 CA THR A 12 -2.291 4.361 -11.520 1.00 0.00 C ATOM 179 C THR A 12 -2.546 4.699 -10.048 1.00 0.00 C ATOM 180 O THR A 12 -3.643 5.056 -9.670 1.00 0.00 O ATOM 181 CB THR A 12 -3.485 3.611 -12.110 1.00 0.00 C ATOM 182 OG1 THR A 12 -3.017 2.583 -12.974 1.00 0.00 O ATOM 183 CG2 THR A 12 -4.361 4.583 -12.902 1.00 0.00 C ATOM 0 H THR A 12 -0.344 3.779 -12.175 1.00 0.00 H new ATOM 0 HA THR A 12 -2.107 5.304 -12.034 1.00 0.00 H new ATOM 0 HB THR A 12 -4.071 3.171 -11.303 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.781 2.100 -13.352 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.212 4.047 -13.322 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.720 5.371 -12.240 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.776 5.025 -13.709 1.00 0.00 H new ATOM 191 N SER A 13 -1.540 4.596 -9.219 1.00 0.00 N ATOM 192 CA SER A 13 -1.714 4.917 -7.769 1.00 0.00 C ATOM 193 C SER A 13 -2.818 4.051 -7.147 1.00 0.00 C ATOM 194 O SER A 13 -2.547 3.020 -6.570 1.00 0.00 O ATOM 195 CB SER A 13 -2.108 6.393 -7.734 1.00 0.00 C ATOM 196 OG SER A 13 -2.686 6.693 -6.469 1.00 0.00 O ATOM 0 H SER A 13 -0.600 4.302 -9.484 1.00 0.00 H new ATOM 0 HA SER A 13 -0.807 4.720 -7.198 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.233 7.020 -7.905 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.817 6.611 -8.532 1.00 0.00 H new ATOM 0 HG SER A 13 -2.939 7.639 -6.441 1.00 0.00 H new ATOM 202 N ASP A 14 -4.052 4.483 -7.258 1.00 0.00 N ATOM 203 CA ASP A 14 -5.208 3.720 -6.678 1.00 0.00 C ATOM 204 C ASP A 14 -5.347 4.020 -5.182 1.00 0.00 C ATOM 205 O ASP A 14 -6.350 4.549 -4.744 1.00 0.00 O ATOM 206 CB ASP A 14 -4.923 2.230 -6.912 1.00 0.00 C ATOM 207 CG ASP A 14 -4.356 2.029 -8.317 1.00 0.00 C ATOM 208 OD1 ASP A 14 -3.352 1.346 -8.436 1.00 0.00 O ATOM 209 OD2 ASP A 14 -4.935 2.557 -9.250 1.00 0.00 O ATOM 0 H ASP A 14 -4.313 5.347 -7.734 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.146 4.009 -7.153 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.216 1.864 -6.168 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.839 1.651 -6.793 1.00 0.00 H new ATOM 215 N CYS A 15 -4.361 3.696 -4.393 1.00 0.00 N ATOM 216 CA CYS A 15 -4.463 3.976 -2.930 1.00 0.00 C ATOM 217 C CYS A 15 -4.262 5.471 -2.667 1.00 0.00 C ATOM 218 O CYS A 15 -4.222 6.269 -3.582 1.00 0.00 O ATOM 219 CB CYS A 15 -3.350 3.155 -2.280 1.00 0.00 C ATOM 220 SG CYS A 15 -1.754 3.615 -2.995 1.00 0.00 S ATOM 0 H CYS A 15 -3.493 3.252 -4.693 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.440 3.711 -2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.340 3.327 -1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.534 2.091 -2.431 1.00 0.00 H new ATOM 225 N CYS A 16 -4.143 5.862 -1.425 1.00 0.00 N ATOM 226 CA CYS A 16 -3.954 7.312 -1.122 1.00 0.00 C ATOM 227 C CYS A 16 -2.502 7.732 -1.388 1.00 0.00 C ATOM 228 O CYS A 16 -1.592 6.942 -1.237 1.00 0.00 O ATOM 229 CB CYS A 16 -4.275 7.461 0.362 1.00 0.00 C ATOM 230 SG CYS A 16 -5.857 8.317 0.557 1.00 0.00 S ATOM 0 H CYS A 16 -4.168 5.245 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.591 7.939 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.320 6.480 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.484 8.020 0.861 1.00 0.00 H new ATOM 235 N PRO A 17 -2.332 8.975 -1.781 1.00 0.00 N ATOM 236 CA PRO A 17 -0.980 9.508 -2.072 1.00 0.00 C ATOM 237 C PRO A 17 -0.107 9.466 -0.821 1.00 0.00 C ATOM 238 O PRO A 17 1.090 9.671 -0.877 1.00 0.00 O ATOM 239 CB PRO A 17 -1.269 10.959 -2.475 1.00 0.00 C ATOM 240 CG PRO A 17 -2.788 11.200 -2.404 1.00 0.00 C ATOM 241 CD PRO A 17 -3.474 9.903 -1.955 1.00 0.00 C ATOM 0 HA PRO A 17 -0.445 8.942 -2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.746 11.647 -1.810 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.903 11.151 -3.484 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.010 12.006 -1.705 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.167 11.510 -3.378 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.030 10.039 -1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.181 9.540 -2.701 1.00 0.00 H new ATOM 249 N HIS A 18 -0.700 9.223 0.312 1.00 0.00 N ATOM 250 CA HIS A 18 0.093 9.189 1.567 1.00 0.00 C ATOM 251 C HIS A 18 0.627 7.777 1.815 1.00 0.00 C ATOM 252 O HIS A 18 1.119 7.463 2.879 1.00 0.00 O ATOM 253 CB HIS A 18 -0.896 9.598 2.649 1.00 0.00 C ATOM 254 CG HIS A 18 -0.428 10.879 3.273 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.268 11.026 4.642 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.084 12.087 2.723 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.158 12.284 4.868 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.287 12.974 3.730 1.00 0.00 N ATOM 0 H HIS A 18 -1.699 9.047 0.422 1.00 0.00 H new ATOM 0 HA HIS A 18 0.962 9.846 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.890 9.728 2.222 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.973 8.816 3.405 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.099 12.316 1.668 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.369 12.686 5.848 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.592 13.942 3.623 1.00 0.00 H new ATOM 267 N LEU A 19 0.536 6.924 0.829 1.00 0.00 N ATOM 268 CA LEU A 19 1.039 5.531 0.996 1.00 0.00 C ATOM 269 C LEU A 19 1.910 5.136 -0.199 1.00 0.00 C ATOM 270 O LEU A 19 2.196 5.940 -1.066 1.00 0.00 O ATOM 271 CB LEU A 19 -0.215 4.660 1.051 1.00 0.00 C ATOM 272 CG LEU A 19 -1.077 5.076 2.244 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.227 5.958 1.762 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.648 3.826 2.921 1.00 0.00 C ATOM 0 H LEU A 19 0.135 7.133 -0.085 1.00 0.00 H new ATOM 0 HA LEU A 19 1.653 5.420 1.889 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.782 4.763 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.063 3.610 1.139 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.465 5.631 2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.840 6.254 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.825 6.848 1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.838 5.403 1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.263 4.121 3.771 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.258 3.272 2.207 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.830 3.194 3.267 1.00 0.00 H new ATOM 286 N ALA A 20 2.330 3.904 -0.255 1.00 0.00 N ATOM 287 CA ALA A 20 3.178 3.451 -1.395 1.00 0.00 C ATOM 288 C ALA A 20 2.738 2.057 -1.848 1.00 0.00 C ATOM 289 O ALA A 20 2.278 1.257 -1.060 1.00 0.00 O ATOM 290 CB ALA A 20 4.602 3.414 -0.840 1.00 0.00 C ATOM 0 H ALA A 20 2.123 3.188 0.441 1.00 0.00 H new ATOM 0 HA ALA A 20 3.100 4.108 -2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.289 3.089 -1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.886 4.410 -0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.648 2.717 -0.003 1.00 0.00 H new ATOM 296 N CYS A 21 2.873 1.761 -3.110 1.00 0.00 N ATOM 297 CA CYS A 21 2.458 0.420 -3.605 1.00 0.00 C ATOM 298 C CYS A 21 3.612 -0.577 -3.460 1.00 0.00 C ATOM 299 O CYS A 21 4.577 -0.540 -4.198 1.00 0.00 O ATOM 300 CB CYS A 21 2.115 0.647 -5.076 1.00 0.00 C ATOM 301 SG CYS A 21 0.798 -0.487 -5.578 1.00 0.00 S ATOM 0 H CYS A 21 3.252 2.389 -3.819 1.00 0.00 H new ATOM 0 HA CYS A 21 1.618 0.005 -3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.798 1.678 -5.230 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.999 0.489 -5.694 1.00 0.00 H new ATOM 306 N LYS A 22 3.518 -1.468 -2.510 1.00 0.00 N ATOM 307 CA LYS A 22 4.605 -2.469 -2.309 1.00 0.00 C ATOM 308 C LYS A 22 4.242 -3.404 -1.155 1.00 0.00 C ATOM 309 O LYS A 22 4.079 -2.978 -0.029 1.00 0.00 O ATOM 310 CB LYS A 22 5.843 -1.640 -1.957 1.00 0.00 C ATOM 311 CG LYS A 22 5.467 -0.576 -0.924 1.00 0.00 C ATOM 312 CD LYS A 22 6.618 -0.393 0.067 1.00 0.00 C ATOM 313 CE LYS A 22 6.743 1.089 0.437 1.00 0.00 C ATOM 314 NZ LYS A 22 7.378 1.095 1.784 1.00 0.00 N ATOM 0 H LYS A 22 2.733 -1.546 -1.863 1.00 0.00 H new ATOM 0 HA LYS A 22 4.768 -3.091 -3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.626 -2.286 -1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.244 -1.167 -2.853 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.250 0.369 -1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.562 -0.873 -0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.439 -0.988 0.962 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.550 -0.749 -0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.352 1.628 -0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.767 1.575 0.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.498 2.076 2.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.773 0.581 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.308 0.632 1.732 1.00 0.00 H new ATOM 328 N SER A 23 4.102 -4.675 -1.420 1.00 0.00 N ATOM 329 CA SER A 23 3.738 -5.620 -0.327 1.00 0.00 C ATOM 330 C SER A 23 4.540 -6.919 -0.434 1.00 0.00 C ATOM 331 O SER A 23 5.058 -7.261 -1.478 1.00 0.00 O ATOM 332 CB SER A 23 2.253 -5.897 -0.523 1.00 0.00 C ATOM 333 OG SER A 23 1.874 -5.535 -1.846 1.00 0.00 O ATOM 0 H SER A 23 4.223 -5.097 -2.341 1.00 0.00 H new ATOM 0 HA SER A 23 3.956 -5.202 0.656 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.043 -6.952 -0.349 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.668 -5.332 0.202 1.00 0.00 H new ATOM 0 HG SER A 23 1.986 -6.306 -2.441 1.00 0.00 H new ATOM 339 N LYS A 24 4.629 -7.647 0.645 1.00 0.00 N ATOM 340 CA LYS A 24 5.378 -8.937 0.625 1.00 0.00 C ATOM 341 C LYS A 24 4.468 -10.055 1.141 1.00 0.00 C ATOM 342 O LYS A 24 4.887 -10.920 1.885 1.00 0.00 O ATOM 343 CB LYS A 24 6.556 -8.723 1.574 1.00 0.00 C ATOM 344 CG LYS A 24 6.048 -8.113 2.881 1.00 0.00 C ATOM 345 CD LYS A 24 6.876 -8.646 4.049 1.00 0.00 C ATOM 346 CE LYS A 24 6.179 -9.869 4.655 1.00 0.00 C ATOM 347 NZ LYS A 24 7.237 -10.565 5.437 1.00 0.00 N ATOM 0 H LYS A 24 4.214 -7.403 1.544 1.00 0.00 H new ATOM 0 HA LYS A 24 5.712 -9.219 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.055 -9.672 1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.293 -8.065 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.118 -7.026 2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.996 -8.360 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.875 -8.916 3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.997 -7.871 4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.346 -9.573 5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.771 -10.516 3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.837 -11.415 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.013 -10.840 4.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.601 -9.927 6.173 1.00 0.00 H new ATOM 361 N TRP A 25 3.226 -10.035 0.747 1.00 0.00 N ATOM 362 CA TRP A 25 2.269 -11.080 1.207 1.00 0.00 C ATOM 363 C TRP A 25 0.838 -10.723 0.764 1.00 0.00 C ATOM 364 O TRP A 25 0.198 -11.516 0.101 1.00 0.00 O ATOM 365 CB TRP A 25 2.402 -11.118 2.733 1.00 0.00 C ATOM 366 CG TRP A 25 1.189 -11.766 3.323 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.619 -11.427 4.503 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.392 -12.860 2.782 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.478 -12.241 4.718 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.660 -13.140 3.685 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.480 -13.624 1.604 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.592 -14.147 3.430 1.00 0.00 C ATOM 373 CZ3 TRP A 25 -0.458 -14.638 1.345 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.492 -14.899 2.256 1.00 0.00 C ATOM 0 H TRP A 25 2.829 -9.334 0.121 1.00 0.00 H new ATOM 0 HA TRP A 25 2.484 -12.058 0.777 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.297 -11.671 3.017 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.514 -10.107 3.124 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.964 -10.649 5.167 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.080 -12.184 5.540 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.272 -13.430 0.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.386 -14.344 4.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.382 -15.220 0.438 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -2.210 -15.680 2.051 1.00 0.00 H new ATOM 385 N PRO A 26 0.373 -9.538 1.113 1.00 0.00 N ATOM 386 CA PRO A 26 -0.990 -9.113 0.700 1.00 0.00 C ATOM 387 C PRO A 26 -1.147 -9.231 -0.822 1.00 0.00 C ATOM 388 O PRO A 26 -2.245 -9.220 -1.343 1.00 0.00 O ATOM 389 CB PRO A 26 -1.044 -7.654 1.160 1.00 0.00 C ATOM 390 CG PRO A 26 0.292 -7.299 1.833 1.00 0.00 C ATOM 391 CD PRO A 26 1.150 -8.569 1.926 1.00 0.00 C ATOM 0 HA PRO A 26 -1.790 -9.719 1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.225 -6.996 0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.869 -7.508 1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.812 -6.533 1.258 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.117 -6.888 2.827 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.151 -8.413 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.268 -8.905 2.956 1.00 0.00 H new ATOM 399 N ARG A 27 -0.054 -9.359 -1.528 1.00 0.00 N ATOM 400 CA ARG A 27 -0.113 -9.503 -3.013 1.00 0.00 C ATOM 401 C ARG A 27 -0.582 -8.215 -3.695 1.00 0.00 C ATOM 402 O ARG A 27 -1.757 -7.997 -3.914 1.00 0.00 O ATOM 403 CB ARG A 27 -1.093 -10.650 -3.273 1.00 0.00 C ATOM 404 CG ARG A 27 -0.311 -11.878 -3.738 1.00 0.00 C ATOM 405 CD ARG A 27 -1.285 -12.982 -4.151 1.00 0.00 C ATOM 406 NE ARG A 27 -2.091 -12.390 -5.255 1.00 0.00 N ATOM 407 CZ ARG A 27 -3.166 -12.996 -5.677 1.00 0.00 C ATOM 408 NH1 ARG A 27 -3.068 -13.983 -6.524 1.00 0.00 N ATOM 409 NH2 ARG A 27 -4.339 -12.616 -5.251 1.00 0.00 N ATOM 0 H ARG A 27 0.887 -9.370 -1.135 1.00 0.00 H new ATOM 0 HA ARG A 27 0.875 -9.708 -3.426 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.651 -10.881 -2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.821 -10.359 -4.030 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.333 -11.615 -4.577 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.338 -12.233 -2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.753 -13.873 -4.484 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.919 -13.282 -3.316 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.802 -11.510 -5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.151 -14.281 -6.856 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.909 -14.457 -6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.415 -11.845 -4.588 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.180 -13.090 -5.581 1.00 0.00 H new ATOM 423 N ASN A 28 0.350 -7.381 -4.068 1.00 0.00 N ATOM 424 CA ASN A 28 0.010 -6.115 -4.784 1.00 0.00 C ATOM 425 C ASN A 28 -0.964 -5.231 -3.993 1.00 0.00 C ATOM 426 O ASN A 28 -2.161 -5.288 -4.182 1.00 0.00 O ATOM 427 CB ASN A 28 -0.639 -6.573 -6.089 1.00 0.00 C ATOM 428 CG ASN A 28 0.437 -7.117 -7.030 1.00 0.00 C ATOM 429 OD1 ASN A 28 0.273 -8.169 -7.615 1.00 0.00 O ATOM 430 ND2 ASN A 28 1.538 -6.441 -7.203 1.00 0.00 N ATOM 0 H ASN A 28 1.347 -7.524 -3.905 1.00 0.00 H new ATOM 0 HA ASN A 28 0.900 -5.504 -4.934 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.383 -7.343 -5.887 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.162 -5.740 -6.560 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.261 -6.795 -7.829 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.677 -5.558 -6.712 1.00 0.00 H new ATOM 437 N ILE A 29 -0.450 -4.376 -3.145 1.00 0.00 N ATOM 438 CA ILE A 29 -1.337 -3.442 -2.388 1.00 0.00 C ATOM 439 C ILE A 29 -0.565 -2.176 -2.037 1.00 0.00 C ATOM 440 O ILE A 29 0.561 -1.985 -2.452 1.00 0.00 O ATOM 441 CB ILE A 29 -1.782 -4.165 -1.122 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.590 -4.336 -0.176 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.344 -5.539 -1.487 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.356 -3.047 0.617 1.00 0.00 C ATOM 0 H ILE A 29 0.546 -4.285 -2.944 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.204 -3.154 -2.982 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.554 -3.576 -0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.775 -5.164 0.508 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.304 -4.588 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.662 -6.055 -0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.198 -5.418 -2.154 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.574 -6.126 -1.987 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.494 -3.181 1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.150 -2.228 -0.072 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.245 -2.813 1.202 1.00 0.00 H new ATOM 456 N CYS A 30 -1.166 -1.306 -1.285 1.00 0.00 N ATOM 457 CA CYS A 30 -0.481 -0.044 -0.915 1.00 0.00 C ATOM 458 C CYS A 30 -0.332 0.052 0.604 1.00 0.00 C ATOM 459 O CYS A 30 -1.306 0.119 1.329 1.00 0.00 O ATOM 460 CB CYS A 30 -1.411 1.045 -1.433 1.00 0.00 C ATOM 461 SG CYS A 30 -0.430 2.461 -1.998 1.00 0.00 S ATOM 0 H CYS A 30 -2.108 -1.415 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 30 0.524 0.031 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.018 0.660 -2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.098 1.356 -0.646 1.00 0.00 H new ATOM 466 N VAL A 31 0.876 0.061 1.092 1.00 0.00 N ATOM 467 CA VAL A 31 1.077 0.156 2.567 1.00 0.00 C ATOM 468 C VAL A 31 1.380 1.596 2.973 1.00 0.00 C ATOM 469 O VAL A 31 2.182 2.273 2.361 1.00 0.00 O ATOM 470 CB VAL A 31 2.273 -0.740 2.874 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.917 -2.195 2.573 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.459 -0.307 2.015 1.00 0.00 C ATOM 0 H VAL A 31 1.731 0.007 0.538 1.00 0.00 H new ATOM 0 HA VAL A 31 0.186 -0.151 3.115 1.00 0.00 H new ATOM 0 HB VAL A 31 2.537 -0.651 3.928 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.773 -2.832 2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.071 -2.498 3.190 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.652 -2.294 1.520 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.316 -0.944 2.231 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.197 -0.396 0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.712 0.729 2.239 1.00 0.00 H new ATOM 482 N TRP A 32 0.751 2.062 4.010 1.00 0.00 N ATOM 483 CA TRP A 32 0.997 3.453 4.481 1.00 0.00 C ATOM 484 C TRP A 32 2.506 3.746 4.468 1.00 0.00 C ATOM 485 O TRP A 32 3.321 2.875 4.706 1.00 0.00 O ATOM 486 CB TRP A 32 0.419 3.459 5.901 1.00 0.00 C ATOM 487 CG TRP A 32 1.285 4.250 6.834 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.171 3.715 7.705 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.362 5.695 7.007 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.790 4.736 8.399 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.326 5.976 8.006 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.699 6.777 6.401 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.620 7.286 8.390 1.00 0.00 C ATOM 494 CZ3 TRP A 32 0.994 8.097 6.785 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.953 8.350 7.778 1.00 0.00 C ATOM 0 H TRP A 32 0.070 1.536 4.558 1.00 0.00 H new ATOM 0 HA TRP A 32 0.541 4.221 3.856 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.585 3.882 5.886 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.328 2.435 6.264 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.363 2.660 7.836 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.503 4.592 9.114 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.041 6.593 5.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.358 7.475 9.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.480 8.921 6.313 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.175 9.366 8.069 1.00 0.00 H new ATOM 506 N ASP A 33 2.879 4.965 4.192 1.00 0.00 N ATOM 507 CA ASP A 33 4.329 5.315 4.165 1.00 0.00 C ATOM 508 C ASP A 33 4.709 6.085 5.433 1.00 0.00 C ATOM 509 O ASP A 33 4.256 7.190 5.658 1.00 0.00 O ATOM 510 CB ASP A 33 4.498 6.199 2.930 1.00 0.00 C ATOM 511 CG ASP A 33 5.949 6.672 2.835 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.826 5.901 3.182 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.157 7.797 2.415 1.00 0.00 O ATOM 0 H ASP A 33 2.243 5.735 3.984 1.00 0.00 H new ATOM 0 HA ASP A 33 4.968 4.433 4.125 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.226 5.644 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.828 7.057 2.989 1.00 0.00 H new ATOM 519 N GLY A 34 5.536 5.512 6.262 1.00 0.00 N ATOM 520 CA GLY A 34 5.944 6.213 7.512 1.00 0.00 C ATOM 521 C GLY A 34 6.650 5.229 8.446 1.00 0.00 C ATOM 522 O GLY A 34 7.516 5.601 9.213 1.00 0.00 O ATOM 0 H GLY A 34 5.947 4.588 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.608 7.044 7.274 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.069 6.635 8.006 1.00 0.00 H new ATOM 526 N SER A 35 6.288 3.977 8.388 1.00 0.00 N ATOM 527 CA SER A 35 6.942 2.970 9.273 1.00 0.00 C ATOM 528 C SER A 35 8.223 2.446 8.623 1.00 0.00 C ATOM 529 O SER A 35 8.352 1.270 8.341 1.00 0.00 O ATOM 530 CB SER A 35 5.916 1.846 9.414 1.00 0.00 C ATOM 531 OG SER A 35 5.342 1.575 8.143 1.00 0.00 O ATOM 0 H SER A 35 5.568 3.607 7.767 1.00 0.00 H new ATOM 0 HA SER A 35 7.225 3.390 10.238 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.393 0.949 9.809 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.140 2.133 10.123 1.00 0.00 H new ATOM 0 HG SER A 35 4.684 0.853 8.228 1.00 0.00 H new ATOM 537 N VAL A 36 9.174 3.308 8.382 1.00 0.00 N ATOM 538 CA VAL A 36 10.447 2.855 7.750 1.00 0.00 C ATOM 539 C VAL A 36 11.537 3.913 7.940 1.00 0.00 C ATOM 540 O VAL A 36 11.194 5.042 8.245 1.00 0.00 O ATOM 541 CB VAL A 36 10.112 2.686 6.266 1.00 0.00 C ATOM 542 CG1 VAL A 36 9.958 4.062 5.615 1.00 0.00 C ATOM 543 CG2 VAL A 36 11.244 1.921 5.575 1.00 0.00 C ATOM 544 OXT VAL A 36 12.698 3.573 7.775 1.00 0.00 O ATOM 0 H VAL A 36 9.125 4.304 8.595 1.00 0.00 H new ATOM 0 HA VAL A 36 10.823 1.932 8.190 1.00 0.00 H new ATOM 0 HB VAL A 36 9.179 2.131 6.165 1.00 0.00 H new ATOM 0 HG11 VAL A 36 9.720 3.940 4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.154 4.610 6.107 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.890 4.618 5.715 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.008 1.799 4.518 1.00 0.00 H new ATOM 0 HG22 VAL A 36 12.175 2.478 5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.356 0.940 6.037 1.00 0.00 H new TER 554 VAL A 36