USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 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 GLY N :NH3+ -120:sc= 0.0564 (180deg=0) USER MOD Single : A 6 SER OG : rot -24:sc= 0.302 USER MOD Single : A 8 GLN : amide:sc= -4.98! K(o=-5!,f=-0.19) USER MOD Single : A 13 SER OG : rot 49:sc= 0.908 USER MOD Single : A 14 GLN : amide:sc= -7.4! C(o=-7.4!,f=-5.2!) USER MOD Single : A 18 THR OG1 : rot -101:sc= 1.05 USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= -0.0606 (180deg=-0.341) USER MOD Single : A 22 GLN : amide:sc= -10.3! K(o=-10!,f=-2.8) USER MOD Single : A 24 GLN : amide:sc= -0.841 K(o=-0.84,f=-0.25) USER MOD Single : A 26 ASN : amide:sc= 0.146 K(o=0.15,f=-0.5) USER MOD Single : A 27 MET CE :methyl -164:sc= -0.429 (180deg=-1.2) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= -0.0953 (180deg=-0.355) USER MOD Single : A 36 SER OG : rot 24:sc= -0.278 USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= -0.14 (180deg=-0.614) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -6.63! K(o=-6.6!,f=-3.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.846 14.835 14.349 1.00 0.00 N ATOM 2 CA GLY A 1 -1.947 13.885 14.670 1.00 0.00 C ATOM 3 C GLY A 1 -1.491 12.751 15.566 1.00 0.00 C ATOM 4 O GLY A 1 -0.292 12.541 15.748 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.097 15.785 14.689 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.030 14.521 14.814 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.701 14.863 13.320 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.758 14.425 15.157 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.349 13.473 13.744 1.00 0.00 H new ATOM 10 N ARG A 2 -2.449 12.016 16.123 1.00 0.00 N ATOM 11 CA ARG A 2 -2.138 10.900 17.009 1.00 0.00 C ATOM 12 C ARG A 2 -3.142 9.765 16.843 1.00 0.00 C ATOM 13 O ARG A 2 -3.214 8.863 17.678 1.00 0.00 O ATOM 14 CB ARG A 2 -2.126 11.372 18.465 1.00 0.00 C ATOM 15 CG ARG A 2 -0.978 12.313 18.791 1.00 0.00 C ATOM 16 CD ARG A 2 -1.218 13.052 20.097 1.00 0.00 C ATOM 17 NE ARG A 2 -2.364 13.953 20.007 1.00 0.00 N ATOM 18 CZ ARG A 2 -2.935 14.531 21.061 1.00 0.00 C ATOM 19 NH1 ARG A 2 -2.475 14.291 22.283 1.00 0.00 N ATOM 20 NH2 ARG A 2 -3.966 15.347 20.894 1.00 0.00 N ATOM 0 H ARG A 2 -3.446 12.173 15.976 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.151 10.524 16.741 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.069 11.874 18.683 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.069 10.502 19.120 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.049 11.746 18.858 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.855 13.033 17.982 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.384 12.331 20.897 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.327 13.622 20.361 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.749 14.151 19.083 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.683 13.663 22.415 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.914 14.735 23.090 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.323 15.533 19.957 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.403 15.789 21.703 1.00 0.00 H new ATOM 34 N ARG A 3 -3.917 9.810 15.763 1.00 0.00 N ATOM 35 CA ARG A 3 -4.915 8.779 15.499 1.00 0.00 C ATOM 36 C ARG A 3 -4.692 8.118 14.140 1.00 0.00 C ATOM 37 O ARG A 3 -4.080 7.053 14.059 1.00 0.00 O ATOM 38 CB ARG A 3 -6.322 9.370 15.588 1.00 0.00 C ATOM 39 CG ARG A 3 -6.762 9.657 17.016 1.00 0.00 C ATOM 40 CD ARG A 3 -8.078 10.415 17.058 1.00 0.00 C ATOM 41 NE ARG A 3 -7.910 11.822 16.707 1.00 0.00 N ATOM 42 CZ ARG A 3 -8.904 12.706 16.706 1.00 0.00 C ATOM 43 NH1 ARG A 3 -10.132 12.330 17.037 1.00 0.00 N ATOM 44 NH2 ARG A 3 -8.669 13.967 16.372 1.00 0.00 N ATOM 0 H ARG A 3 -3.873 10.547 15.059 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.809 8.006 16.260 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.358 10.294 15.011 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.029 8.679 15.129 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.865 8.718 17.560 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.992 10.237 17.524 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.785 9.952 16.370 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.508 10.339 18.057 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.978 12.145 16.448 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.317 11.360 17.293 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.892 13.011 17.035 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.726 14.259 16.116 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.431 14.645 16.371 1.00 0.00 H new ATOM 58 N ARG A 4 -5.186 8.746 13.074 1.00 0.00 N ATOM 59 CA ARG A 4 -5.028 8.189 11.733 1.00 0.00 C ATOM 60 C ARG A 4 -4.120 9.054 10.867 1.00 0.00 C ATOM 61 O ARG A 4 -3.681 8.632 9.799 1.00 0.00 O ATOM 62 CB ARG A 4 -6.390 8.005 11.060 1.00 0.00 C ATOM 63 CG ARG A 4 -7.359 7.133 11.850 1.00 0.00 C ATOM 64 CD ARG A 4 -6.691 5.874 12.392 1.00 0.00 C ATOM 65 NE ARG A 4 -5.892 5.186 11.380 1.00 0.00 N ATOM 66 CZ ARG A 4 -5.983 3.883 11.128 1.00 0.00 C ATOM 67 NH1 ARG A 4 -6.845 3.131 11.801 1.00 0.00 N ATOM 68 NH2 ARG A 4 -5.216 3.330 10.199 1.00 0.00 N ATOM 0 H ARG A 4 -5.693 9.630 13.112 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.554 7.213 11.839 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.842 8.984 10.905 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.240 7.563 10.075 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.771 7.709 12.679 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.196 6.852 11.211 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.054 6.139 13.236 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.455 5.195 12.771 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.227 5.736 10.836 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.441 3.552 12.514 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.912 2.132 11.605 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.555 3.904 9.676 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.287 2.331 10.007 1.00 0.00 H new ATOM 82 N ARG A 5 -3.842 10.263 11.330 1.00 0.00 N ATOM 83 CA ARG A 5 -2.958 11.169 10.601 1.00 0.00 C ATOM 84 C ARG A 5 -1.532 10.949 11.072 1.00 0.00 C ATOM 85 O ARG A 5 -0.734 11.882 11.166 1.00 0.00 O ATOM 86 CB ARG A 5 -3.347 12.641 10.793 1.00 0.00 C ATOM 87 CG ARG A 5 -4.726 12.847 11.388 1.00 0.00 C ATOM 88 CD ARG A 5 -4.714 12.623 12.886 1.00 0.00 C ATOM 89 NE ARG A 5 -5.882 11.863 13.316 1.00 0.00 N ATOM 90 CZ ARG A 5 -7.010 12.420 13.745 1.00 0.00 C ATOM 91 NH1 ARG A 5 -7.102 13.739 13.854 1.00 0.00 N ATOM 92 NH2 ARG A 5 -8.046 11.659 14.067 1.00 0.00 N ATOM 0 H ARG A 5 -4.212 10.641 12.202 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.050 10.948 9.538 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.610 13.119 11.439 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.301 13.146 9.828 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.071 13.858 11.171 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.433 12.162 10.921 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.806 12.090 13.169 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.693 13.584 13.400 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.830 10.845 13.286 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.306 14.328 13.608 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.969 14.164 14.183 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.978 10.644 13.986 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.911 12.088 14.396 1.00 0.00 H new ATOM 106 N SER A 6 -1.228 9.693 11.368 1.00 0.00 N ATOM 107 CA SER A 6 0.088 9.309 11.845 1.00 0.00 C ATOM 108 C SER A 6 0.448 7.921 11.351 1.00 0.00 C ATOM 109 O SER A 6 1.576 7.460 11.527 1.00 0.00 O ATOM 110 CB SER A 6 0.153 9.371 13.371 1.00 0.00 C ATOM 111 OG SER A 6 1.464 9.107 13.838 1.00 0.00 O ATOM 0 H SER A 6 -1.885 8.917 11.284 1.00 0.00 H new ATOM 0 HA SER A 6 0.815 10.017 11.446 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.166 10.356 13.712 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.541 8.646 13.797 1.00 0.00 H new ATOM 0 HG SER A 6 1.947 8.575 13.172 1.00 0.00 H new ATOM 117 N VAL A 7 -0.526 7.257 10.741 1.00 0.00 N ATOM 118 CA VAL A 7 -0.321 5.920 10.203 1.00 0.00 C ATOM 119 C VAL A 7 -1.168 5.703 8.956 1.00 0.00 C ATOM 120 O VAL A 7 -0.875 4.842 8.127 1.00 0.00 O ATOM 121 CB VAL A 7 -0.645 4.830 11.242 1.00 0.00 C ATOM 122 CG1 VAL A 7 -0.119 5.223 12.606 1.00 0.00 C ATOM 123 CG2 VAL A 7 -2.139 4.541 11.296 1.00 0.00 C ATOM 0 H VAL A 7 -1.468 7.625 10.607 1.00 0.00 H new ATOM 0 HA VAL A 7 0.734 5.841 9.941 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.145 3.912 10.933 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.357 4.441 13.327 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.962 5.353 12.555 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.583 6.159 12.919 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.333 3.767 12.039 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.676 5.450 11.569 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.479 4.199 10.319 1.00 0.00 H new ATOM 133 N GLN A 8 -2.224 6.496 8.840 1.00 0.00 N ATOM 134 CA GLN A 8 -3.139 6.402 7.714 1.00 0.00 C ATOM 135 C GLN A 8 -3.144 7.693 6.912 1.00 0.00 C ATOM 136 O GLN A 8 -4.078 8.490 7.001 1.00 0.00 O ATOM 137 CB GLN A 8 -4.541 6.104 8.226 1.00 0.00 C ATOM 138 CG GLN A 8 -5.547 5.790 7.126 1.00 0.00 C ATOM 139 CD GLN A 8 -6.987 5.825 7.610 1.00 0.00 C ATOM 140 OE1 GLN A 8 -7.898 6.141 6.845 1.00 0.00 O ATOM 141 NE2 GLN A 8 -7.203 5.499 8.881 1.00 0.00 N ATOM 0 H GLN A 8 -2.468 7.217 9.519 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.808 5.596 7.059 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.494 5.259 8.914 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.898 6.961 8.797 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.425 6.507 6.314 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.332 4.804 6.715 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.420 5.243 9.482 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.152 5.505 9.255 1.00 0.00 H new ATOM 150 N TRP A 9 -2.094 7.898 6.135 1.00 0.00 N ATOM 151 CA TRP A 9 -1.976 9.096 5.328 1.00 0.00 C ATOM 152 C TRP A 9 -1.275 8.831 3.997 1.00 0.00 C ATOM 153 O TRP A 9 -1.881 8.300 3.067 1.00 0.00 O ATOM 154 CB TRP A 9 -1.259 10.179 6.130 1.00 0.00 C ATOM 155 CG TRP A 9 -0.332 9.672 7.181 1.00 0.00 C ATOM 156 CD1 TRP A 9 -0.180 10.214 8.399 1.00 0.00 C ATOM 157 CD2 TRP A 9 0.566 8.551 7.126 1.00 0.00 C ATOM 158 NE1 TRP A 9 0.763 9.540 9.111 1.00 0.00 N ATOM 159 CE2 TRP A 9 1.239 8.507 8.356 1.00 0.00 C ATOM 160 CE3 TRP A 9 0.869 7.591 6.171 1.00 0.00 C ATOM 161 CZ2 TRP A 9 2.199 7.543 8.650 1.00 0.00 C ATOM 162 CZ3 TRP A 9 1.811 6.633 6.465 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.471 6.612 7.693 1.00 0.00 C ATOM 0 H TRP A 9 -1.312 7.249 6.047 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.980 9.440 5.078 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.695 10.807 5.441 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -2.007 10.816 6.602 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -0.731 11.068 8.764 1.00 0.00 H new ATOM 0 HE1 TRP A 9 1.066 9.770 10.058 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.373 7.596 5.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.710 7.533 9.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.045 5.879 5.728 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.208 5.847 7.888 1.00 0.00 H new ATOM 174 N CYS A 10 0.002 9.201 3.904 1.00 0.00 N ATOM 175 CA CYS A 10 0.774 8.986 2.684 1.00 0.00 C ATOM 176 C CYS A 10 1.099 7.503 2.516 1.00 0.00 C ATOM 177 O CYS A 10 1.976 7.127 1.738 1.00 0.00 O ATOM 178 CB CYS A 10 2.063 9.805 2.719 1.00 0.00 C ATOM 179 SG CYS A 10 2.797 10.092 1.076 1.00 0.00 S ATOM 0 H CYS A 10 0.522 9.650 4.658 1.00 0.00 H new ATOM 0 HA CYS A 10 0.175 9.312 1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.858 10.767 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.791 9.292 3.347 1.00 0.00 H new ATOM 184 N ALA A 11 0.380 6.674 3.263 1.00 0.00 N ATOM 185 CA ALA A 11 0.554 5.232 3.234 1.00 0.00 C ATOM 186 C ALA A 11 -0.151 4.620 2.027 1.00 0.00 C ATOM 187 O ALA A 11 -1.004 3.743 2.169 1.00 0.00 O ATOM 188 CB ALA A 11 0.017 4.635 4.529 1.00 0.00 C ATOM 0 H ALA A 11 -0.344 6.988 3.909 1.00 0.00 H new ATOM 0 HA ALA A 11 1.616 5.005 3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.146 3.553 4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.563 5.052 5.376 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.042 4.873 4.628 1.00 0.00 H new ATOM 194 N VAL A 12 0.213 5.089 0.837 1.00 0.00 N ATOM 195 CA VAL A 12 -0.392 4.598 -0.395 1.00 0.00 C ATOM 196 C VAL A 12 0.317 3.346 -0.900 1.00 0.00 C ATOM 197 O VAL A 12 -0.331 2.362 -1.249 1.00 0.00 O ATOM 198 CB VAL A 12 -0.357 5.670 -1.500 1.00 0.00 C ATOM 199 CG1 VAL A 12 -1.186 5.233 -2.698 1.00 0.00 C ATOM 200 CG2 VAL A 12 -0.845 7.006 -0.962 1.00 0.00 C ATOM 0 H VAL A 12 0.924 5.808 0.701 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.428 4.355 -0.161 1.00 0.00 H new ATOM 0 HB VAL A 12 0.675 5.792 -1.829 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.148 6.004 -3.467 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.785 4.302 -3.098 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.220 5.080 -2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.813 7.752 -1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.869 6.902 -0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.203 7.324 -0.140 1.00 0.00 H new ATOM 210 N SER A 13 1.646 3.396 -0.934 1.00 0.00 N ATOM 211 CA SER A 13 2.453 2.270 -1.403 1.00 0.00 C ATOM 212 C SER A 13 1.994 0.956 -0.779 1.00 0.00 C ATOM 213 O SER A 13 2.401 0.607 0.327 1.00 0.00 O ATOM 214 CB SER A 13 3.929 2.514 -1.080 1.00 0.00 C ATOM 215 OG SER A 13 4.134 2.633 0.316 1.00 0.00 O ATOM 0 H SER A 13 2.190 4.208 -0.641 1.00 0.00 H new ATOM 0 HA SER A 13 2.325 2.192 -2.483 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.530 1.693 -1.470 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.268 3.422 -1.579 1.00 0.00 H new ATOM 0 HG SER A 13 3.696 1.886 0.776 1.00 0.00 H new ATOM 221 N GLN A 14 1.145 0.229 -1.503 1.00 0.00 N ATOM 222 CA GLN A 14 0.624 -1.047 -1.022 1.00 0.00 C ATOM 223 C GLN A 14 1.532 -2.237 -1.374 1.00 0.00 C ATOM 224 O GLN A 14 1.526 -3.229 -0.653 1.00 0.00 O ATOM 225 CB GLN A 14 -0.789 -1.299 -1.561 1.00 0.00 C ATOM 226 CG GLN A 14 -0.869 -1.424 -3.075 1.00 0.00 C ATOM 227 CD GLN A 14 -0.814 -0.081 -3.776 1.00 0.00 C ATOM 228 OE1 GLN A 14 -0.305 0.029 -4.892 1.00 0.00 O ATOM 229 NE2 GLN A 14 -1.348 0.946 -3.128 1.00 0.00 N ATOM 0 H GLN A 14 0.804 0.503 -2.425 1.00 0.00 H new ATOM 0 HA GLN A 14 0.593 -0.970 0.065 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.179 -2.212 -1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.438 -0.484 -1.241 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.048 -2.048 -3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.794 -1.933 -3.345 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.759 0.808 -2.205 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.348 1.873 -3.553 1.00 0.00 H new ATOM 238 N PRO A 15 2.332 -2.180 -2.469 1.00 0.00 N ATOM 239 CA PRO A 15 3.208 -3.301 -2.843 1.00 0.00 C ATOM 240 C PRO A 15 4.111 -3.720 -1.695 1.00 0.00 C ATOM 241 O PRO A 15 4.622 -4.839 -1.661 1.00 0.00 O ATOM 242 CB PRO A 15 4.043 -2.738 -3.995 1.00 0.00 C ATOM 243 CG PRO A 15 3.201 -1.658 -4.569 1.00 0.00 C ATOM 244 CD PRO A 15 2.475 -1.048 -3.408 1.00 0.00 C ATOM 0 HA PRO A 15 2.640 -4.192 -3.111 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.998 -2.351 -3.641 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.265 -3.505 -4.737 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.813 -0.916 -5.082 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.501 -2.056 -5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.039 -0.227 -2.966 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.506 -0.646 -3.705 1.00 0.00 H new ATOM 252 N GLU A 16 4.298 -2.804 -0.757 1.00 0.00 N ATOM 253 CA GLU A 16 5.143 -3.056 0.405 1.00 0.00 C ATOM 254 C GLU A 16 4.339 -2.996 1.703 1.00 0.00 C ATOM 255 O GLU A 16 4.418 -3.906 2.527 1.00 0.00 O ATOM 256 CB GLU A 16 6.284 -2.038 0.444 1.00 0.00 C ATOM 257 CG GLU A 16 7.239 -2.230 1.612 1.00 0.00 C ATOM 258 CD GLU A 16 8.397 -1.252 1.580 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.391 -1.530 0.877 1.00 0.00 O ATOM 260 OE2 GLU A 16 8.311 -0.207 2.260 1.00 0.00 O ATOM 0 H GLU A 16 3.875 -1.876 -0.776 1.00 0.00 H new ATOM 0 HA GLU A 16 5.555 -4.061 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.847 -2.101 -0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.861 -1.034 0.494 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.693 -2.111 2.548 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.627 -3.249 1.597 1.00 0.00 H new ATOM 267 N ALA A 17 3.570 -1.923 1.880 1.00 0.00 N ATOM 268 CA ALA A 17 2.756 -1.752 3.082 1.00 0.00 C ATOM 269 C ALA A 17 1.925 -2.997 3.364 1.00 0.00 C ATOM 270 O ALA A 17 1.929 -3.512 4.483 1.00 0.00 O ATOM 271 CB ALA A 17 1.853 -0.535 2.943 1.00 0.00 C ATOM 0 H ALA A 17 3.494 -1.160 1.207 1.00 0.00 H new ATOM 0 HA ALA A 17 3.429 -1.596 3.925 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.254 -0.422 3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.463 0.356 2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.194 -0.667 2.085 1.00 0.00 H new ATOM 277 N THR A 18 1.205 -3.468 2.347 1.00 0.00 N ATOM 278 CA THR A 18 0.377 -4.659 2.484 1.00 0.00 C ATOM 279 C THR A 18 1.104 -5.757 3.218 1.00 0.00 C ATOM 280 O THR A 18 0.675 -6.153 4.277 1.00 0.00 O ATOM 281 CB THR A 18 -0.081 -5.242 1.142 1.00 0.00 C ATOM 282 OG1 THR A 18 1.040 -5.440 0.274 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.105 -4.346 0.478 1.00 0.00 C ATOM 0 H THR A 18 1.180 -3.041 1.421 1.00 0.00 H new ATOM 0 HA THR A 18 -0.495 -4.321 3.044 1.00 0.00 H new ATOM 0 HB THR A 18 -0.550 -6.206 1.338 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.085 -4.707 -0.375 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.411 -4.785 -0.472 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.974 -4.243 1.128 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.668 -3.364 0.299 1.00 0.00 H new ATOM 291 N LYS A 19 2.203 -6.250 2.657 1.00 0.00 N ATOM 292 CA LYS A 19 2.943 -7.324 3.301 1.00 0.00 C ATOM 293 C LYS A 19 3.366 -6.902 4.700 1.00 0.00 C ATOM 294 O LYS A 19 3.191 -7.649 5.658 1.00 0.00 O ATOM 295 CB LYS A 19 4.144 -7.759 2.436 1.00 0.00 C ATOM 296 CG LYS A 19 5.487 -7.831 3.167 1.00 0.00 C ATOM 297 CD LYS A 19 6.244 -6.517 3.058 1.00 0.00 C ATOM 298 CE LYS A 19 6.586 -6.186 1.614 1.00 0.00 C ATOM 299 NZ LYS A 19 7.359 -7.278 0.958 1.00 0.00 N ATOM 0 H LYS A 19 2.595 -5.928 1.772 1.00 0.00 H new ATOM 0 HA LYS A 19 2.294 -8.194 3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.928 -8.739 2.011 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.240 -7.064 1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.320 -8.071 4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.090 -8.637 2.747 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.643 -5.714 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.160 -6.575 3.646 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.667 -6.007 1.056 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.164 -5.263 1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.759 -6.931 0.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.130 -7.583 1.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.729 -8.083 0.767 1.00 0.00 H new ATOM 313 N CYS A 20 3.869 -5.684 4.839 1.00 0.00 N ATOM 314 CA CYS A 20 4.267 -5.194 6.145 1.00 0.00 C ATOM 315 C CYS A 20 3.048 -5.213 7.075 1.00 0.00 C ATOM 316 O CYS A 20 3.126 -4.849 8.249 1.00 0.00 O ATOM 317 CB CYS A 20 4.810 -3.763 6.028 1.00 0.00 C ATOM 318 SG CYS A 20 6.238 -3.573 4.909 1.00 0.00 S ATOM 0 H CYS A 20 4.009 -5.026 4.072 1.00 0.00 H new ATOM 0 HA CYS A 20 5.052 -5.832 6.551 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.007 -3.112 5.682 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.096 -3.416 7.021 1.00 0.00 H new ATOM 323 N PHE A 21 1.922 -5.647 6.508 1.00 0.00 N ATOM 324 CA PHE A 21 0.644 -5.727 7.193 1.00 0.00 C ATOM 325 C PHE A 21 0.098 -7.165 7.162 1.00 0.00 C ATOM 326 O PHE A 21 -0.463 -7.645 8.147 1.00 0.00 O ATOM 327 CB PHE A 21 -0.322 -4.777 6.476 1.00 0.00 C ATOM 328 CG PHE A 21 -1.490 -4.333 7.286 1.00 0.00 C ATOM 329 CD1 PHE A 21 -2.346 -5.251 7.863 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.728 -2.988 7.463 1.00 0.00 C ATOM 331 CE1 PHE A 21 -3.425 -4.831 8.613 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.805 -2.554 8.210 1.00 0.00 C ATOM 333 CZ PHE A 21 -3.656 -3.478 8.788 1.00 0.00 C ATOM 0 H PHE A 21 1.879 -5.958 5.538 1.00 0.00 H new ATOM 0 HA PHE A 21 0.759 -5.444 8.239 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.232 -3.896 6.153 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.690 -5.269 5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.169 -6.307 7.726 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.065 -2.265 7.012 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.087 -5.556 9.062 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.982 -1.497 8.342 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.499 -3.144 9.375 1.00 0.00 H new ATOM 343 N GLN A 22 0.274 -7.844 6.022 1.00 0.00 N ATOM 344 CA GLN A 22 -0.196 -9.215 5.852 1.00 0.00 C ATOM 345 C GLN A 22 0.912 -10.138 6.293 1.00 0.00 C ATOM 346 O GLN A 22 0.725 -11.002 7.147 1.00 0.00 O ATOM 347 CB GLN A 22 -0.565 -9.522 4.392 1.00 0.00 C ATOM 348 CG GLN A 22 -1.193 -8.375 3.631 1.00 0.00 C ATOM 349 CD GLN A 22 -2.377 -7.783 4.348 1.00 0.00 C ATOM 350 OE1 GLN A 22 -3.530 -8.111 4.069 1.00 0.00 O ATOM 351 NE2 GLN A 22 -2.082 -6.924 5.294 1.00 0.00 N ATOM 0 H GLN A 22 0.742 -7.459 5.202 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.097 -9.356 6.449 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.336 -9.837 3.865 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.254 -10.367 4.378 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.445 -7.598 3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.506 -8.725 2.647 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.108 -6.688 5.483 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.827 -6.492 5.841 1.00 0.00 H new ATOM 360 N TRP A 23 2.076 -9.936 5.689 1.00 0.00 N ATOM 361 CA TRP A 23 3.259 -10.691 6.035 1.00 0.00 C ATOM 362 C TRP A 23 3.431 -10.635 7.542 1.00 0.00 C ATOM 363 O TRP A 23 4.007 -11.511 8.159 1.00 0.00 O ATOM 364 CB TRP A 23 4.474 -10.105 5.274 1.00 0.00 C ATOM 365 CG TRP A 23 5.804 -10.184 5.956 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.888 -10.885 5.549 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.198 -9.495 7.124 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.925 -10.721 6.436 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.520 -9.860 7.416 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.545 -8.621 7.956 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.192 -9.363 8.526 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.195 -8.130 9.044 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.511 -8.497 9.334 1.00 0.00 C ATOM 0 H TRP A 23 2.220 -9.247 4.951 1.00 0.00 H new ATOM 0 HA TRP A 23 3.170 -11.737 5.742 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.553 -10.618 4.316 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.265 -9.057 5.058 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.932 -11.488 4.654 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.841 -11.166 6.373 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.527 -8.327 7.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.211 -9.650 8.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.683 -7.441 9.699 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.997 -8.091 10.209 1.00 0.00 H new ATOM 384 N GLN A 24 2.915 -9.595 8.155 1.00 0.00 N ATOM 385 CA GLN A 24 3.045 -9.489 9.585 1.00 0.00 C ATOM 386 C GLN A 24 1.956 -10.291 10.287 1.00 0.00 C ATOM 387 O GLN A 24 2.185 -10.880 11.342 1.00 0.00 O ATOM 388 CB GLN A 24 3.010 -8.021 10.026 1.00 0.00 C ATOM 389 CG GLN A 24 3.530 -7.800 11.438 1.00 0.00 C ATOM 390 CD GLN A 24 3.565 -6.338 11.842 1.00 0.00 C ATOM 391 OE1 GLN A 24 3.339 -6.000 13.004 1.00 0.00 O ATOM 392 NE2 GLN A 24 3.868 -5.460 10.893 1.00 0.00 N ATOM 0 H GLN A 24 2.415 -8.831 7.700 1.00 0.00 H new ATOM 0 HA GLN A 24 4.011 -9.906 9.871 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.604 -7.427 9.331 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.985 -7.655 9.963 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.901 -8.349 12.139 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.534 -8.216 11.517 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.049 -5.780 9.941 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.920 -4.466 11.116 1.00 0.00 H new ATOM 401 N ARG A 25 0.770 -10.297 9.695 1.00 0.00 N ATOM 402 CA ARG A 25 -0.358 -11.036 10.240 1.00 0.00 C ATOM 403 C ARG A 25 -0.453 -12.403 9.575 1.00 0.00 C ATOM 404 O ARG A 25 -1.516 -13.022 9.532 1.00 0.00 O ATOM 405 CB ARG A 25 -1.655 -10.251 10.027 1.00 0.00 C ATOM 406 CG ARG A 25 -1.976 -9.260 11.139 1.00 0.00 C ATOM 407 CD ARG A 25 -0.886 -8.212 11.308 1.00 0.00 C ATOM 408 NE ARG A 25 0.170 -8.656 12.216 1.00 0.00 N ATOM 409 CZ ARG A 25 0.561 -7.971 13.286 1.00 0.00 C ATOM 410 NH1 ARG A 25 -0.010 -6.810 13.582 1.00 0.00 N ATOM 411 NH2 ARG A 25 1.524 -8.447 14.062 1.00 0.00 N ATOM 0 H ARG A 25 0.564 -9.795 8.832 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.207 -11.175 11.311 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.588 -9.711 9.083 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.482 -10.955 9.934 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.922 -8.765 10.920 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.108 -9.799 12.077 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.453 -7.981 10.335 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.326 -7.290 11.688 1.00 0.00 H new ATOM 0 HE ARG A 25 0.634 -9.543 12.017 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.752 -6.440 12.988 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.293 -6.288 14.404 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.965 -9.339 13.838 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.824 -7.921 14.883 1.00 0.00 H new ATOM 425 N ASN A 26 0.682 -12.858 9.063 1.00 0.00 N ATOM 426 CA ASN A 26 0.776 -14.141 8.382 1.00 0.00 C ATOM 427 C ASN A 26 2.179 -14.672 8.478 1.00 0.00 C ATOM 428 O ASN A 26 2.428 -15.711 9.091 1.00 0.00 O ATOM 429 CB ASN A 26 0.375 -13.986 6.914 1.00 0.00 C ATOM 430 CG ASN A 26 -1.122 -13.815 6.731 1.00 0.00 C ATOM 431 OD1 ASN A 26 -1.864 -14.796 6.662 1.00 0.00 O ATOM 432 ND2 ASN A 26 -1.577 -12.569 6.640 1.00 0.00 N ATOM 0 H ASN A 26 1.564 -12.348 9.108 1.00 0.00 H new ATOM 0 HA ASN A 26 0.097 -14.846 8.861 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.890 -13.124 6.490 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.707 -14.862 6.356 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.574 -12.398 6.508 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.929 -11.784 6.702 1.00 0.00 H new ATOM 439 N MET A 27 3.096 -13.953 7.872 1.00 0.00 N ATOM 440 CA MET A 27 4.482 -14.343 7.903 1.00 0.00 C ATOM 441 C MET A 27 4.965 -14.432 9.336 1.00 0.00 C ATOM 442 O MET A 27 6.018 -14.982 9.592 1.00 0.00 O ATOM 443 CB MET A 27 5.344 -13.360 7.128 1.00 0.00 C ATOM 444 CG MET A 27 6.212 -14.014 6.066 1.00 0.00 C ATOM 445 SD MET A 27 5.396 -14.131 4.460 1.00 0.00 S ATOM 446 CE MET A 27 4.158 -15.386 4.779 1.00 0.00 C ATOM 0 H MET A 27 2.905 -13.096 7.353 1.00 0.00 H new ATOM 0 HA MET A 27 4.569 -15.321 7.431 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.699 -12.621 6.653 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.984 -12.822 7.827 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.135 -13.444 5.958 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.492 -15.014 6.399 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.773 -15.766 3.833 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.606 -16.204 5.344 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.340 -14.952 5.355 1.00 0.00 H new ATOM 456 N ARG A 28 4.212 -13.872 10.282 1.00 0.00 N ATOM 457 CA ARG A 28 4.623 -13.956 11.659 1.00 0.00 C ATOM 458 C ARG A 28 4.835 -15.409 12.042 1.00 0.00 C ATOM 459 O ARG A 28 5.872 -15.768 12.602 1.00 0.00 O ATOM 460 CB ARG A 28 3.606 -13.310 12.570 1.00 0.00 C ATOM 461 CG ARG A 28 4.211 -12.215 13.410 1.00 0.00 C ATOM 462 CD ARG A 28 4.992 -12.782 14.591 1.00 0.00 C ATOM 463 NE ARG A 28 6.214 -13.494 14.184 1.00 0.00 N ATOM 464 CZ ARG A 28 7.371 -13.385 14.829 1.00 0.00 C ATOM 465 NH1 ARG A 28 7.480 -12.572 15.871 1.00 0.00 N ATOM 466 NH2 ARG A 28 8.423 -14.087 14.430 1.00 0.00 N ATOM 0 H ARG A 28 3.339 -13.371 10.115 1.00 0.00 H new ATOM 0 HA ARG A 28 5.562 -13.415 11.775 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.793 -12.900 11.971 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.171 -14.068 13.222 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.873 -11.606 12.794 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.422 -11.558 13.776 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.260 -11.969 15.266 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.351 -13.463 15.150 1.00 0.00 H new ATOM 0 HE ARG A 28 6.171 -14.102 13.366 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.674 -12.028 16.180 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.369 -12.491 16.364 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.345 -14.711 13.627 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.310 -14.002 14.926 1.00 0.00 H new ATOM 480 N LYS A 29 3.845 -16.247 11.739 1.00 0.00 N ATOM 481 CA LYS A 29 3.968 -17.668 12.012 1.00 0.00 C ATOM 482 C LYS A 29 5.235 -18.144 11.332 1.00 0.00 C ATOM 483 O LYS A 29 5.907 -19.072 11.785 1.00 0.00 O ATOM 484 CB LYS A 29 2.766 -18.441 11.467 1.00 0.00 C ATOM 485 CG LYS A 29 1.433 -17.745 11.682 1.00 0.00 C ATOM 486 CD LYS A 29 0.618 -17.703 10.398 1.00 0.00 C ATOM 487 CE LYS A 29 -0.238 -18.950 10.228 1.00 0.00 C ATOM 488 NZ LYS A 29 0.582 -20.169 9.983 1.00 0.00 N ATOM 0 H LYS A 29 2.963 -15.967 11.311 1.00 0.00 H new ATOM 0 HA LYS A 29 4.005 -17.840 13.088 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.909 -18.608 10.399 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.733 -19.422 11.942 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.869 -18.265 12.456 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.604 -16.730 12.040 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.022 -16.821 10.403 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.289 -17.604 9.545 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.845 -19.096 11.122 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.927 -18.805 9.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.036 -20.947 9.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.286 -19.971 9.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.069 -20.442 10.860 1.00 0.00 H new ATOM 502 N VAL A 30 5.540 -17.473 10.224 1.00 0.00 N ATOM 503 CA VAL A 30 6.737 -17.760 9.443 1.00 0.00 C ATOM 504 C VAL A 30 7.920 -16.887 9.895 1.00 0.00 C ATOM 505 O VAL A 30 8.586 -17.194 10.885 1.00 0.00 O ATOM 506 CB VAL A 30 6.481 -17.520 7.946 1.00 0.00 C ATOM 507 CG1 VAL A 30 7.749 -17.741 7.153 1.00 0.00 C ATOM 508 CG2 VAL A 30 5.365 -18.410 7.444 1.00 0.00 C ATOM 0 H VAL A 30 4.967 -16.719 9.845 1.00 0.00 H new ATOM 0 HA VAL A 30 6.986 -18.808 9.607 1.00 0.00 H new ATOM 0 HB VAL A 30 6.170 -16.484 7.810 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.552 -17.567 6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.518 -17.050 7.497 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.093 -18.766 7.294 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.201 -18.224 6.383 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.639 -19.455 7.591 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.451 -18.193 7.996 1.00 0.00 H new ATOM 518 N ARG A 31 8.170 -15.796 9.158 1.00 0.00 N ATOM 519 CA ARG A 31 9.260 -14.875 9.477 1.00 0.00 C ATOM 520 C ARG A 31 8.736 -13.647 10.215 1.00 0.00 C ATOM 521 O ARG A 31 7.689 -13.103 9.864 1.00 0.00 O ATOM 522 CB ARG A 31 10.012 -14.460 8.209 1.00 0.00 C ATOM 523 CG ARG A 31 9.333 -13.378 7.379 1.00 0.00 C ATOM 524 CD ARG A 31 9.654 -13.566 5.912 1.00 0.00 C ATOM 525 NE ARG A 31 10.905 -12.910 5.535 1.00 0.00 N ATOM 526 CZ ARG A 31 11.227 -12.601 4.283 1.00 0.00 C ATOM 527 NH1 ARG A 31 10.396 -12.887 3.289 1.00 0.00 N ATOM 528 NH2 ARG A 31 12.382 -12.004 4.023 1.00 0.00 N ATOM 0 H ARG A 31 7.628 -15.533 8.335 1.00 0.00 H new ATOM 0 HA ARG A 31 9.958 -15.395 10.133 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.004 -14.109 8.492 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.152 -15.342 7.583 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.254 -13.416 7.531 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.666 -12.394 7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.722 -14.631 5.690 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.839 -13.166 5.309 1.00 0.00 H new ATOM 0 HE ARG A 31 11.568 -12.676 6.274 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.506 -13.346 3.484 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.647 -12.648 2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.024 -11.782 4.784 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.629 -11.767 3.062 1.00 0.00 H new ATOM 542 N GLY A 32 9.469 -13.205 11.236 1.00 0.00 N ATOM 543 CA GLY A 32 9.034 -12.047 11.998 1.00 0.00 C ATOM 544 C GLY A 32 10.070 -10.933 12.106 1.00 0.00 C ATOM 545 O GLY A 32 10.186 -10.317 13.166 1.00 0.00 O ATOM 0 H GLY A 32 10.346 -13.623 11.546 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.132 -11.643 11.538 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.762 -12.371 13.003 1.00 0.00 H new ATOM 549 N PRO A 33 10.845 -10.636 11.039 1.00 0.00 N ATOM 550 CA PRO A 33 11.836 -9.553 11.079 1.00 0.00 C ATOM 551 C PRO A 33 11.153 -8.191 11.177 1.00 0.00 C ATOM 552 O PRO A 33 9.948 -8.087 10.969 1.00 0.00 O ATOM 553 CB PRO A 33 12.572 -9.688 9.743 1.00 0.00 C ATOM 554 CG PRO A 33 11.602 -10.376 8.848 1.00 0.00 C ATOM 555 CD PRO A 33 10.832 -11.315 9.731 1.00 0.00 C ATOM 0 HA PRO A 33 12.498 -9.622 11.942 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.855 -8.713 9.346 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.489 -10.266 9.852 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.938 -9.659 8.365 1.00 0.00 H new ATOM 0 HG3 PRO A 33 12.117 -10.918 8.055 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.816 -11.468 9.367 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.303 -12.297 9.782 1.00 0.00 H new ATOM 563 N PRO A 34 11.905 -7.124 11.502 1.00 0.00 N ATOM 564 CA PRO A 34 11.335 -5.778 11.617 1.00 0.00 C ATOM 565 C PRO A 34 10.917 -5.207 10.264 1.00 0.00 C ATOM 566 O PRO A 34 11.660 -4.439 9.651 1.00 0.00 O ATOM 567 CB PRO A 34 12.479 -4.956 12.214 1.00 0.00 C ATOM 568 CG PRO A 34 13.717 -5.681 11.812 1.00 0.00 C ATOM 569 CD PRO A 34 13.353 -7.140 11.785 1.00 0.00 C ATOM 0 HA PRO A 34 10.428 -5.771 12.221 1.00 0.00 H new ATOM 0 HB2 PRO A 34 12.476 -3.936 11.830 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.394 -4.889 13.299 1.00 0.00 H new ATOM 0 HG2 PRO A 34 14.064 -5.347 10.834 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.526 -5.494 12.518 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.907 -7.679 11.016 1.00 0.00 H new ATOM 0 HD3 PRO A 34 13.572 -7.627 12.735 1.00 0.00 H new ATOM 577 N VAL A 35 9.724 -5.583 9.800 1.00 0.00 N ATOM 578 CA VAL A 35 9.220 -5.096 8.518 1.00 0.00 C ATOM 579 C VAL A 35 7.851 -4.447 8.666 1.00 0.00 C ATOM 580 O VAL A 35 6.857 -4.923 8.116 1.00 0.00 O ATOM 581 CB VAL A 35 9.128 -6.219 7.465 1.00 0.00 C ATOM 582 CG1 VAL A 35 8.940 -5.631 6.075 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.366 -7.101 7.514 1.00 0.00 C ATOM 0 H VAL A 35 9.094 -6.218 10.290 1.00 0.00 H new ATOM 0 HA VAL A 35 9.939 -4.352 8.176 1.00 0.00 H new ATOM 0 HB VAL A 35 8.261 -6.838 7.695 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.877 -6.437 5.344 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.021 -5.045 6.049 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.787 -4.988 5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.282 -7.887 6.764 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.251 -6.498 7.310 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.453 -7.551 8.503 1.00 0.00 H new ATOM 593 N SER A 36 7.808 -3.359 9.420 1.00 0.00 N ATOM 594 CA SER A 36 6.573 -2.620 9.628 1.00 0.00 C ATOM 595 C SER A 36 6.561 -1.402 8.717 1.00 0.00 C ATOM 596 O SER A 36 7.452 -0.557 8.797 1.00 0.00 O ATOM 597 CB SER A 36 6.450 -2.198 11.092 1.00 0.00 C ATOM 598 OG SER A 36 7.530 -1.367 11.480 1.00 0.00 O ATOM 0 H SER A 36 8.618 -2.967 9.900 1.00 0.00 H new ATOM 0 HA SER A 36 5.722 -3.256 9.387 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.509 -1.669 11.243 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.423 -3.083 11.727 1.00 0.00 H new ATOM 0 HG SER A 36 7.907 -0.930 10.688 1.00 0.00 H new ATOM 604 N CYS A 37 5.563 -1.312 7.843 1.00 0.00 N ATOM 605 CA CYS A 37 5.490 -0.194 6.913 1.00 0.00 C ATOM 606 C CYS A 37 4.064 0.295 6.695 1.00 0.00 C ATOM 607 O CYS A 37 3.482 0.097 5.628 1.00 0.00 O ATOM 608 CB CYS A 37 6.107 -0.585 5.577 1.00 0.00 C ATOM 609 SG CYS A 37 7.274 -1.987 5.672 1.00 0.00 S ATOM 0 H CYS A 37 4.805 -1.989 7.760 1.00 0.00 H new ATOM 0 HA CYS A 37 6.051 0.627 7.359 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.308 -0.839 4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.627 0.279 5.163 1.00 0.00 H new ATOM 614 N ILE A 38 3.509 0.932 7.712 1.00 0.00 N ATOM 615 CA ILE A 38 2.162 1.476 7.635 1.00 0.00 C ATOM 616 C ILE A 38 2.063 2.739 8.459 1.00 0.00 C ATOM 617 O ILE A 38 1.498 3.742 8.024 1.00 0.00 O ATOM 618 CB ILE A 38 1.109 0.472 8.134 1.00 0.00 C ATOM 619 CG1 ILE A 38 1.781 -0.674 8.902 1.00 0.00 C ATOM 620 CG2 ILE A 38 0.291 -0.061 6.968 1.00 0.00 C ATOM 621 CD1 ILE A 38 0.805 -1.592 9.606 1.00 0.00 C ATOM 0 H ILE A 38 3.973 1.086 8.607 1.00 0.00 H new ATOM 0 HA ILE A 38 1.962 1.693 6.586 1.00 0.00 H new ATOM 0 HB ILE A 38 0.433 0.986 8.817 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.382 -1.261 8.207 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.466 -0.253 9.638 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.450 -0.770 7.337 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.215 0.766 6.470 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.951 -0.562 6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.354 -2.377 10.127 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.221 -1.019 10.326 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.136 -2.043 8.873 1.00 0.00 H new ATOM 633 N LYS A 39 2.618 2.674 9.654 1.00 0.00 N ATOM 634 CA LYS A 39 2.611 3.813 10.555 1.00 0.00 C ATOM 635 C LYS A 39 3.760 4.744 10.208 1.00 0.00 C ATOM 636 O LYS A 39 3.871 5.850 10.737 1.00 0.00 O ATOM 637 CB LYS A 39 2.679 3.366 12.016 1.00 0.00 C ATOM 638 CG LYS A 39 3.540 2.134 12.252 1.00 0.00 C ATOM 639 CD LYS A 39 2.747 0.843 12.082 1.00 0.00 C ATOM 640 CE LYS A 39 1.712 0.675 13.183 1.00 0.00 C ATOM 641 NZ LYS A 39 2.323 0.771 14.537 1.00 0.00 N ATOM 0 H LYS A 39 3.080 1.844 10.025 1.00 0.00 H new ATOM 0 HA LYS A 39 1.672 4.353 10.431 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.067 4.188 12.618 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.668 3.162 12.369 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.379 2.139 11.556 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.960 2.172 13.257 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.250 0.845 11.112 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.429 -0.007 12.089 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.942 1.439 13.077 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.220 -0.291 13.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.856 0.097 15.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.337 0.546 14.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.204 1.737 14.904 1.00 0.00 H new ATOM 655 N ARG A 40 4.616 4.272 9.309 1.00 0.00 N ATOM 656 CA ARG A 40 5.746 5.050 8.833 1.00 0.00 C ATOM 657 C ARG A 40 5.504 5.445 7.388 1.00 0.00 C ATOM 658 O ARG A 40 4.719 4.806 6.687 1.00 0.00 O ATOM 659 CB ARG A 40 7.058 4.265 8.947 1.00 0.00 C ATOM 660 CG ARG A 40 6.909 2.766 8.725 1.00 0.00 C ATOM 661 CD ARG A 40 6.503 2.055 10.006 1.00 0.00 C ATOM 662 NE ARG A 40 7.547 2.128 11.025 1.00 0.00 N ATOM 663 CZ ARG A 40 7.457 1.546 12.217 1.00 0.00 C ATOM 664 NH1 ARG A 40 6.374 0.853 12.541 1.00 0.00 N ATOM 665 NH2 ARG A 40 8.452 1.658 13.087 1.00 0.00 N ATOM 0 H ARG A 40 4.544 3.343 8.893 1.00 0.00 H new ATOM 0 HA ARG A 40 5.839 5.940 9.455 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.769 4.660 8.221 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.485 4.434 9.936 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.162 2.583 7.953 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.851 2.355 8.361 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.586 2.500 10.393 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.282 1.010 9.787 1.00 0.00 H new ATOM 0 HE ARG A 40 8.393 2.655 10.810 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.607 0.765 11.875 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.308 0.408 13.456 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.286 2.191 12.842 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.383 1.211 14.001 1.00 0.00 H new ATOM 679 N ASP A 41 6.175 6.490 6.939 1.00 0.00 N ATOM 680 CA ASP A 41 6.007 6.961 5.581 1.00 0.00 C ATOM 681 C ASP A 41 7.311 7.531 5.058 1.00 0.00 C ATOM 682 O ASP A 41 7.326 8.466 4.257 1.00 0.00 O ATOM 683 CB ASP A 41 4.888 7.989 5.522 1.00 0.00 C ATOM 684 CG ASP A 41 5.128 9.168 6.444 1.00 0.00 C ATOM 685 OD1 ASP A 41 4.814 9.055 7.648 1.00 0.00 O ATOM 686 OD2 ASP A 41 5.631 10.206 5.962 1.00 0.00 O ATOM 0 H ASP A 41 6.840 7.027 7.496 1.00 0.00 H new ATOM 0 HA ASP A 41 5.730 6.123 4.941 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.784 8.349 4.498 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.946 7.510 5.789 1.00 0.00 H new ATOM 691 N SER A 42 8.405 6.957 5.541 1.00 0.00 N ATOM 692 CA SER A 42 9.738 7.355 5.133 1.00 0.00 C ATOM 693 C SER A 42 9.839 7.367 3.608 1.00 0.00 C ATOM 694 O SER A 42 8.913 6.932 2.925 1.00 0.00 O ATOM 695 CB SER A 42 10.750 6.373 5.732 1.00 0.00 C ATOM 696 OG SER A 42 11.035 6.694 7.083 1.00 0.00 O ATOM 0 H SER A 42 8.389 6.202 6.227 1.00 0.00 H new ATOM 0 HA SER A 42 9.952 8.361 5.494 1.00 0.00 H new ATOM 0 HB2 SER A 42 10.356 5.358 5.671 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.670 6.393 5.148 1.00 0.00 H new ATOM 0 HG SER A 42 11.682 6.052 7.442 1.00 0.00 H new ATOM 702 N PRO A 43 10.952 7.874 3.043 1.00 0.00 N ATOM 703 CA PRO A 43 11.145 7.907 1.587 1.00 0.00 C ATOM 704 C PRO A 43 11.075 6.516 0.949 1.00 0.00 C ATOM 705 O PRO A 43 11.416 6.351 -0.223 1.00 0.00 O ATOM 706 CB PRO A 43 12.551 8.500 1.415 1.00 0.00 C ATOM 707 CG PRO A 43 13.198 8.377 2.752 1.00 0.00 C ATOM 708 CD PRO A 43 12.087 8.482 3.755 1.00 0.00 C ATOM 0 HA PRO A 43 10.362 8.484 1.096 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.115 7.960 0.654 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.502 9.541 1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.722 7.426 2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.937 9.164 2.903 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.321 7.948 4.676 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.885 9.517 4.029 1.00 0.00 H new ATOM 716 N ILE A 44 10.634 5.520 1.719 1.00 0.00 N ATOM 717 CA ILE A 44 10.521 4.157 1.213 1.00 0.00 C ATOM 718 C ILE A 44 9.056 3.768 1.031 1.00 0.00 C ATOM 719 O ILE A 44 8.742 2.645 0.636 1.00 0.00 O ATOM 720 CB ILE A 44 11.200 3.148 2.163 1.00 0.00 C ATOM 721 CG1 ILE A 44 12.489 3.741 2.738 1.00 0.00 C ATOM 722 CG2 ILE A 44 11.493 1.846 1.430 1.00 0.00 C ATOM 723 CD1 ILE A 44 13.127 2.884 3.810 1.00 0.00 C ATOM 0 H ILE A 44 10.351 5.634 2.692 1.00 0.00 H new ATOM 0 HA ILE A 44 11.027 4.127 0.248 1.00 0.00 H new ATOM 0 HB ILE A 44 10.520 2.935 2.988 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.204 3.887 1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 44 12.272 4.725 3.153 1.00 0.00 H new ATOM 0 HG21 ILE A 44 11.972 1.144 2.113 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.560 1.417 1.064 1.00 0.00 H new ATOM 0 HG23 ILE A 44 12.157 2.044 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 44 14.035 3.368 4.170 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.430 2.759 4.638 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.376 1.908 3.395 1.00 0.00 H new ATOM 735 N GLN A 45 8.163 4.711 1.320 1.00 0.00 N ATOM 736 CA GLN A 45 6.728 4.477 1.197 1.00 0.00 C ATOM 737 C GLN A 45 6.032 5.677 0.566 1.00 0.00 C ATOM 738 O GLN A 45 5.606 5.627 -0.588 1.00 0.00 O ATOM 739 CB GLN A 45 6.115 4.211 2.571 1.00 0.00 C ATOM 740 CG GLN A 45 6.823 3.133 3.370 1.00 0.00 C ATOM 741 CD GLN A 45 6.384 3.123 4.818 1.00 0.00 C ATOM 742 OE1 GLN A 45 5.453 2.413 5.194 1.00 0.00 O ATOM 743 NE2 GLN A 45 7.050 3.925 5.639 1.00 0.00 N ATOM 0 H GLN A 45 8.410 5.647 1.642 1.00 0.00 H new ATOM 0 HA GLN A 45 6.587 3.607 0.556 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.123 5.137 3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.071 3.925 2.442 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.622 2.159 2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.900 3.291 3.318 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.816 4.497 5.283 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.796 3.970 6.626 1.00 0.00 H new ATOM 752 N CYS A 46 5.919 6.752 1.344 1.00 0.00 N ATOM 753 CA CYS A 46 5.274 7.980 0.890 1.00 0.00 C ATOM 754 C CYS A 46 5.775 8.386 -0.492 1.00 0.00 C ATOM 755 O CYS A 46 5.007 8.872 -1.324 1.00 0.00 O ATOM 756 CB CYS A 46 5.543 9.112 1.883 1.00 0.00 C ATOM 757 SG CYS A 46 4.695 10.672 1.482 1.00 0.00 S ATOM 0 H CYS A 46 6.270 6.796 2.301 1.00 0.00 H new ATOM 0 HA CYS A 46 4.202 7.793 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.235 8.789 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.617 9.295 1.926 1.00 0.00 H new