USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 GLN : amide:sc= 0.518 K(o=0.78,f=-0.65) USER MOD Set 1.2: A 44 TYR OH : rot 30:sc= 0.26 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 5:sc= 0.773 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -6.7! C(o=-6.7!,f=-3.5!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 12 MET CE :methyl 158:sc= -0.667 (180deg=-1.23) USER MOD Single : A 14 GLN : amide:sc= 0.452 X(o=0.45,f=0) USER MOD Single : A 18 ASN : amide:sc= -1.47 K(o=-1.5,f=-2.4!) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -73:sc= -0.0426 USER MOD Single : A 35 SER OG : rot -19:sc= 0.103 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -77:sc= -0.577 USER MOD Single : A 52 SER OG : rot -48:sc= 0.991 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.476 24.816 12.315 1.00 0.00 N ATOM 2 CA GLY A 1 -0.438 24.790 11.188 1.00 0.00 C ATOM 3 C GLY A 1 -1.646 23.910 11.442 1.00 0.00 C ATOM 4 O GLY A 1 -2.488 24.226 12.282 1.00 0.00 O ATOM 0 H1 GLY A 1 1.285 25.431 12.092 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.017 25.183 13.154 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.817 23.852 12.508 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.771 25.805 10.971 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.090 24.431 10.304 1.00 0.00 H new ATOM 8 N SER A 2 -1.733 22.802 10.712 1.00 0.00 N ATOM 9 CA SER A 2 -2.850 21.876 10.858 1.00 0.00 C ATOM 10 C SER A 2 -2.732 21.083 12.157 1.00 0.00 C ATOM 11 O SER A 2 -1.632 20.748 12.595 1.00 0.00 O ATOM 12 CB SER A 2 -2.905 20.918 9.666 1.00 0.00 C ATOM 13 OG SER A 2 -3.468 21.551 8.530 1.00 0.00 O ATOM 0 H SER A 2 -1.043 22.524 10.014 1.00 0.00 H new ATOM 0 HA SER A 2 -3.771 22.458 10.890 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.900 20.567 9.430 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.496 20.040 9.928 1.00 0.00 H new ATOM 0 HG SER A 2 -3.491 20.919 7.781 1.00 0.00 H new ATOM 19 N SER A 3 -3.875 20.787 12.767 1.00 0.00 N ATOM 20 CA SER A 3 -3.901 20.037 14.018 1.00 0.00 C ATOM 21 C SER A 3 -4.297 18.585 13.772 1.00 0.00 C ATOM 22 O SER A 3 -5.478 18.261 13.659 1.00 0.00 O ATOM 23 CB SER A 3 -4.877 20.683 15.004 1.00 0.00 C ATOM 24 OG SER A 3 -4.561 20.330 16.339 1.00 0.00 O ATOM 0 H SER A 3 -4.795 21.055 12.416 1.00 0.00 H new ATOM 0 HA SER A 3 -2.898 20.055 14.445 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.846 21.767 14.894 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.895 20.368 14.772 1.00 0.00 H new ATOM 0 HG SER A 3 -5.198 20.757 16.950 1.00 0.00 H new ATOM 30 N GLY A 4 -3.297 17.712 13.689 1.00 0.00 N ATOM 31 CA GLY A 4 -3.560 16.303 13.457 1.00 0.00 C ATOM 32 C GLY A 4 -2.287 15.496 13.294 1.00 0.00 C ATOM 33 O GLY A 4 -1.995 14.615 14.104 1.00 0.00 O ATOM 0 H GLY A 4 -2.310 17.955 13.778 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.137 15.902 14.290 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.173 16.193 12.563 1.00 0.00 H new ATOM 37 N SER A 5 -1.529 15.794 12.244 1.00 0.00 N ATOM 38 CA SER A 5 -0.283 15.085 11.975 1.00 0.00 C ATOM 39 C SER A 5 -0.464 13.581 12.157 1.00 0.00 C ATOM 40 O SER A 5 0.414 12.898 12.683 1.00 0.00 O ATOM 41 CB SER A 5 0.826 15.592 12.897 1.00 0.00 C ATOM 42 OG SER A 5 0.574 15.233 14.245 1.00 0.00 O ATOM 0 H SER A 5 -1.755 16.521 11.566 1.00 0.00 H new ATOM 0 HA SER A 5 -0.001 15.277 10.940 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.784 15.179 12.580 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.904 16.676 12.815 1.00 0.00 H new ATOM 0 HG SER A 5 -0.219 14.659 14.288 1.00 0.00 H new ATOM 48 N SER A 6 -1.610 13.071 11.717 1.00 0.00 N ATOM 49 CA SER A 6 -1.909 11.649 11.834 1.00 0.00 C ATOM 50 C SER A 6 -2.980 11.234 10.829 1.00 0.00 C ATOM 51 O SER A 6 -3.717 12.071 10.310 1.00 0.00 O ATOM 52 CB SER A 6 -2.372 11.319 13.255 1.00 0.00 C ATOM 53 OG SER A 6 -2.266 9.930 13.516 1.00 0.00 O ATOM 0 H SER A 6 -2.347 13.622 11.276 1.00 0.00 H new ATOM 0 HA SER A 6 -0.997 11.092 11.618 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.771 11.874 13.975 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.405 11.639 13.388 1.00 0.00 H new ATOM 0 HG SER A 6 -2.566 9.745 14.430 1.00 0.00 H new ATOM 59 N GLY A 7 -3.058 9.935 10.560 1.00 0.00 N ATOM 60 CA GLY A 7 -4.041 9.430 9.618 1.00 0.00 C ATOM 61 C GLY A 7 -3.424 9.046 8.288 1.00 0.00 C ATOM 62 O GLY A 7 -2.868 9.890 7.585 1.00 0.00 O ATOM 0 H GLY A 7 -2.459 9.223 10.977 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.540 8.561 10.048 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.807 10.188 9.455 1.00 0.00 H new ATOM 66 N VAL A 8 -3.521 7.766 7.940 1.00 0.00 N ATOM 67 CA VAL A 8 -2.968 7.271 6.685 1.00 0.00 C ATOM 68 C VAL A 8 -3.772 7.777 5.493 1.00 0.00 C ATOM 69 O VAL A 8 -4.997 7.877 5.554 1.00 0.00 O ATOM 70 CB VAL A 8 -2.938 5.732 6.654 1.00 0.00 C ATOM 71 CG1 VAL A 8 -2.089 5.238 5.492 1.00 0.00 C ATOM 72 CG2 VAL A 8 -2.420 5.182 7.975 1.00 0.00 C ATOM 0 H VAL A 8 -3.977 7.054 8.510 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.948 7.648 6.618 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.956 5.369 6.510 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.079 4.148 5.486 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.508 5.602 4.554 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.070 5.609 5.602 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.406 4.093 7.935 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.410 5.552 8.152 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.073 5.507 8.785 1.00 0.00 H new ATOM 82 N ASN A 9 -3.074 8.095 4.407 1.00 0.00 N ATOM 83 CA ASN A 9 -3.724 8.591 3.199 1.00 0.00 C ATOM 84 C ASN A 9 -4.820 7.635 2.739 1.00 0.00 C ATOM 85 O ASN A 9 -4.541 6.525 2.287 1.00 0.00 O ATOM 86 CB ASN A 9 -2.695 8.779 2.083 1.00 0.00 C ATOM 87 CG ASN A 9 -3.074 9.895 1.129 1.00 0.00 C ATOM 88 OD1 ASN A 9 -2.267 10.778 0.836 1.00 0.00 O ATOM 89 ND2 ASN A 9 -4.308 9.861 0.639 1.00 0.00 N ATOM 0 H ASN A 9 -2.059 8.018 4.339 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.180 9.554 3.431 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.722 8.996 2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.593 7.848 1.526 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.620 10.586 -0.007 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.943 9.110 0.909 1.00 0.00 H new ATOM 96 N ARG A 10 -6.069 8.075 2.858 1.00 0.00 N ATOM 97 CA ARG A 10 -7.208 7.259 2.455 1.00 0.00 C ATOM 98 C ARG A 10 -7.346 7.230 0.936 1.00 0.00 C ATOM 99 O ARG A 10 -7.721 6.211 0.357 1.00 0.00 O ATOM 100 CB ARG A 10 -8.495 7.795 3.085 1.00 0.00 C ATOM 101 CG ARG A 10 -8.881 9.180 2.595 1.00 0.00 C ATOM 102 CD ARG A 10 -9.779 9.107 1.369 1.00 0.00 C ATOM 103 NE ARG A 10 -10.695 10.241 1.294 1.00 0.00 N ATOM 104 CZ ARG A 10 -11.635 10.489 2.200 1.00 0.00 C ATOM 105 NH1 ARG A 10 -11.779 9.687 3.245 1.00 0.00 N ATOM 106 NH2 ARG A 10 -12.431 11.541 2.062 1.00 0.00 N ATOM 0 H ARG A 10 -6.317 8.992 3.230 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.036 6.242 2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.310 7.103 2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.376 7.822 4.168 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.394 9.719 3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.981 9.746 2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.163 9.078 0.470 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.351 8.180 1.393 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.609 10.878 0.502 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.168 8.878 3.355 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.501 9.879 3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.322 12.161 1.259 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.152 11.730 2.758 1.00 0.00 H new ATOM 120 N GLN A 11 -7.042 8.356 0.298 1.00 0.00 N ATOM 121 CA GLN A 11 -7.134 8.460 -1.154 1.00 0.00 C ATOM 122 C GLN A 11 -6.120 7.543 -1.830 1.00 0.00 C ATOM 123 O GLN A 11 -6.480 6.705 -2.656 1.00 0.00 O ATOM 124 CB GLN A 11 -6.908 9.906 -1.598 1.00 0.00 C ATOM 125 CG GLN A 11 -7.931 10.881 -1.039 1.00 0.00 C ATOM 126 CD GLN A 11 -7.908 12.221 -1.747 1.00 0.00 C ATOM 127 OE1 GLN A 11 -8.097 12.299 -2.961 1.00 0.00 O ATOM 128 NE2 GLN A 11 -7.674 13.287 -0.989 1.00 0.00 N ATOM 0 H GLN A 11 -6.730 9.208 0.763 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.135 8.148 -1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.911 10.221 -1.288 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.933 9.951 -2.687 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.927 10.446 -1.125 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.740 11.032 0.023 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.523 13.177 0.014 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.646 14.216 -1.410 1.00 0.00 H new ATOM 137 N MET A 12 -4.850 7.709 -1.475 1.00 0.00 N ATOM 138 CA MET A 12 -3.784 6.896 -2.047 1.00 0.00 C ATOM 139 C MET A 12 -4.040 5.412 -1.802 1.00 0.00 C ATOM 140 O MET A 12 -3.872 4.586 -2.700 1.00 0.00 O ATOM 141 CB MET A 12 -2.432 7.296 -1.453 1.00 0.00 C ATOM 142 CG MET A 12 -2.000 8.706 -1.822 1.00 0.00 C ATOM 143 SD MET A 12 -0.600 9.282 -0.843 1.00 0.00 S ATOM 144 CE MET A 12 0.767 8.842 -1.914 1.00 0.00 C ATOM 0 H MET A 12 -4.534 8.399 -0.794 1.00 0.00 H new ATOM 0 HA MET A 12 -3.766 7.071 -3.123 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.482 7.212 -0.367 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.673 6.592 -1.792 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.736 8.736 -2.879 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.840 9.387 -1.684 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.635 9.452 -1.665 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.012 7.789 -1.777 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.486 9.017 -2.953 1.00 0.00 H new ATOM 154 N LEU A 13 -4.449 5.081 -0.582 1.00 0.00 N ATOM 155 CA LEU A 13 -4.728 3.696 -0.219 1.00 0.00 C ATOM 156 C LEU A 13 -5.640 3.036 -1.249 1.00 0.00 C ATOM 157 O LEU A 13 -5.469 1.864 -1.582 1.00 0.00 O ATOM 158 CB LEU A 13 -5.375 3.632 1.166 1.00 0.00 C ATOM 159 CG LEU A 13 -5.854 2.253 1.620 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.157 1.885 0.927 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.788 1.201 1.347 1.00 0.00 C ATOM 0 H LEU A 13 -4.595 5.752 0.172 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.782 3.154 -0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.658 4.004 1.898 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.226 4.313 1.179 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.035 2.289 2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.482 0.900 1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.921 2.623 1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.003 1.868 -0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.146 0.226 1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.575 1.167 0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.878 1.456 1.890 1.00 0.00 H new ATOM 173 N GLN A 14 -6.606 3.798 -1.751 1.00 0.00 N ATOM 174 CA GLN A 14 -7.543 3.288 -2.745 1.00 0.00 C ATOM 175 C GLN A 14 -6.816 2.891 -4.025 1.00 0.00 C ATOM 176 O GLN A 14 -7.274 2.022 -4.766 1.00 0.00 O ATOM 177 CB GLN A 14 -8.612 4.336 -3.055 1.00 0.00 C ATOM 178 CG GLN A 14 -9.573 3.918 -4.156 1.00 0.00 C ATOM 179 CD GLN A 14 -10.458 2.757 -3.748 1.00 0.00 C ATOM 180 OE1 GLN A 14 -11.474 2.941 -3.078 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.076 1.551 -4.152 1.00 0.00 N ATOM 0 H GLN A 14 -6.760 4.771 -1.486 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.024 2.401 -2.332 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.180 4.543 -2.148 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.124 5.266 -3.345 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.198 4.768 -4.429 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.004 3.642 -5.044 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -9.226 1.444 -4.706 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.632 0.732 -3.908 1.00 0.00 H new ATOM 190 N GLU A 15 -5.681 3.535 -4.279 1.00 0.00 N ATOM 191 CA GLU A 15 -4.892 3.249 -5.472 1.00 0.00 C ATOM 192 C GLU A 15 -4.031 2.006 -5.270 1.00 0.00 C ATOM 193 O GLU A 15 -4.022 1.100 -6.105 1.00 0.00 O ATOM 194 CB GLU A 15 -4.004 4.446 -5.821 1.00 0.00 C ATOM 195 CG GLU A 15 -3.714 4.575 -7.307 1.00 0.00 C ATOM 196 CD GLU A 15 -3.362 3.247 -7.950 1.00 0.00 C ATOM 197 OE1 GLU A 15 -2.214 2.788 -7.771 1.00 0.00 O ATOM 198 OE2 GLU A 15 -4.233 2.667 -8.632 1.00 0.00 O ATOM 0 H GLU A 15 -5.288 4.257 -3.676 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.581 3.063 -6.296 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.486 5.359 -5.473 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.061 4.358 -5.282 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.585 4.998 -7.808 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.891 5.275 -7.453 1.00 0.00 H new ATOM 205 N LEU A 16 -3.308 1.968 -4.156 1.00 0.00 N ATOM 206 CA LEU A 16 -2.443 0.836 -3.843 1.00 0.00 C ATOM 207 C LEU A 16 -3.264 -0.425 -3.597 1.00 0.00 C ATOM 208 O LEU A 16 -2.847 -1.529 -3.950 1.00 0.00 O ATOM 209 CB LEU A 16 -1.586 1.148 -2.614 1.00 0.00 C ATOM 210 CG LEU A 16 -2.238 0.882 -1.257 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.297 -0.612 -0.977 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.481 1.604 -0.151 1.00 0.00 C ATOM 0 H LEU A 16 -3.304 2.708 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.791 0.662 -4.699 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.670 0.561 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.295 2.198 -2.656 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.258 1.267 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.764 -0.782 -0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.883 -1.105 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.287 -1.021 -0.970 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.959 1.403 0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.451 1.249 -0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.491 2.677 -0.344 1.00 0.00 H new ATOM 224 N VAL A 17 -4.435 -0.254 -2.992 1.00 0.00 N ATOM 225 CA VAL A 17 -5.317 -1.379 -2.703 1.00 0.00 C ATOM 226 C VAL A 17 -5.922 -1.946 -3.982 1.00 0.00 C ATOM 227 O VAL A 17 -6.025 -3.161 -4.146 1.00 0.00 O ATOM 228 CB VAL A 17 -6.455 -0.968 -1.748 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.521 -0.182 -2.495 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.056 -2.195 -1.078 1.00 0.00 C ATOM 0 H VAL A 17 -4.795 0.652 -2.693 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.707 -2.144 -2.223 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.041 -0.324 -0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.316 0.100 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.077 0.717 -2.923 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.935 -0.798 -3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.858 -1.887 -0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.456 -2.865 -1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.285 -2.713 -0.508 1.00 0.00 H new ATOM 240 N ASN A 18 -6.321 -1.058 -4.886 1.00 0.00 N ATOM 241 CA ASN A 18 -6.916 -1.471 -6.152 1.00 0.00 C ATOM 242 C ASN A 18 -6.082 -2.563 -6.815 1.00 0.00 C ATOM 243 O ASN A 18 -6.622 -3.508 -7.389 1.00 0.00 O ATOM 244 CB ASN A 18 -7.046 -0.271 -7.093 1.00 0.00 C ATOM 245 CG ASN A 18 -7.715 -0.635 -8.405 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.841 -1.812 -8.744 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.148 0.376 -9.149 1.00 0.00 N ATOM 0 H ASN A 18 -6.243 -0.048 -4.766 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.908 -1.872 -5.945 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.621 0.513 -6.600 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.056 0.138 -7.294 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.607 0.193 -10.041 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.022 1.336 -8.828 1.00 0.00 H new ATOM 254 N ALA A 19 -4.763 -2.426 -6.730 1.00 0.00 N ATOM 255 CA ALA A 19 -3.854 -3.402 -7.319 1.00 0.00 C ATOM 256 C ALA A 19 -4.131 -4.803 -6.783 1.00 0.00 C ATOM 257 O ALA A 19 -4.235 -5.761 -7.547 1.00 0.00 O ATOM 258 CB ALA A 19 -2.410 -3.008 -7.050 1.00 0.00 C ATOM 0 H ALA A 19 -4.300 -1.649 -6.259 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.021 -3.414 -8.396 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.743 -3.746 -7.495 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.212 -2.029 -7.487 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.239 -2.966 -5.974 1.00 0.00 H new ATOM 264 N GLY A 20 -4.249 -4.914 -5.463 1.00 0.00 N ATOM 265 CA GLY A 20 -4.512 -6.202 -4.848 1.00 0.00 C ATOM 266 C GLY A 20 -3.835 -6.349 -3.500 1.00 0.00 C ATOM 267 O GLY A 20 -3.271 -7.400 -3.192 1.00 0.00 O ATOM 0 H GLY A 20 -4.167 -4.135 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.588 -6.331 -4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.169 -6.995 -5.512 1.00 0.00 H new ATOM 271 N CYS A 21 -3.887 -5.294 -2.694 1.00 0.00 N ATOM 272 CA CYS A 21 -3.271 -5.310 -1.372 1.00 0.00 C ATOM 273 C CYS A 21 -4.333 -5.307 -0.278 1.00 0.00 C ATOM 274 O CYS A 21 -5.426 -4.770 -0.461 1.00 0.00 O ATOM 275 CB CYS A 21 -2.345 -4.104 -1.204 1.00 0.00 C ATOM 276 SG CYS A 21 -1.050 -4.336 0.036 1.00 0.00 S ATOM 0 H CYS A 21 -4.349 -4.417 -2.933 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.685 -6.225 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.879 -3.881 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.944 -3.235 -0.931 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.317 -3.264 0.104 1.00 0.00 H new ATOM 282 N ASP A 22 -4.005 -5.910 0.859 1.00 0.00 N ATOM 283 CA ASP A 22 -4.931 -5.978 1.984 1.00 0.00 C ATOM 284 C ASP A 22 -5.097 -4.608 2.635 1.00 0.00 C ATOM 285 O ASP A 22 -4.129 -4.019 3.115 1.00 0.00 O ATOM 286 CB ASP A 22 -4.438 -6.991 3.018 1.00 0.00 C ATOM 287 CG ASP A 22 -5.573 -7.613 3.807 1.00 0.00 C ATOM 288 OD1 ASP A 22 -6.215 -6.887 4.596 1.00 0.00 O ATOM 289 OD2 ASP A 22 -5.822 -8.824 3.635 1.00 0.00 O ATOM 0 H ASP A 22 -3.105 -6.359 1.026 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.901 -6.300 1.605 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.877 -7.777 2.513 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.749 -6.499 3.705 1.00 0.00 H new ATOM 294 N GLN A 23 -6.328 -4.109 2.645 1.00 0.00 N ATOM 295 CA GLN A 23 -6.620 -2.807 3.235 1.00 0.00 C ATOM 296 C GLN A 23 -5.974 -2.677 4.611 1.00 0.00 C ATOM 297 O GLN A 23 -5.407 -1.637 4.944 1.00 0.00 O ATOM 298 CB GLN A 23 -8.131 -2.601 3.346 1.00 0.00 C ATOM 299 CG GLN A 23 -8.555 -1.145 3.243 1.00 0.00 C ATOM 300 CD GLN A 23 -9.946 -0.902 3.795 1.00 0.00 C ATOM 301 OE1 GLN A 23 -10.942 -1.044 3.084 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.023 -0.534 5.068 1.00 0.00 N ATOM 0 H GLN A 23 -7.140 -4.586 2.252 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.203 -2.039 2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.626 -3.171 2.560 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.476 -3.005 4.298 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.840 -0.523 3.782 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.523 -0.834 2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.172 -0.428 5.621 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.933 -0.357 5.494 1.00 0.00 H new ATOM 311 N GLU A 24 -6.066 -3.739 5.405 1.00 0.00 N ATOM 312 CA GLU A 24 -5.491 -3.742 6.745 1.00 0.00 C ATOM 313 C GLU A 24 -3.998 -3.433 6.698 1.00 0.00 C ATOM 314 O GLU A 24 -3.561 -2.363 7.120 1.00 0.00 O ATOM 315 CB GLU A 24 -5.722 -5.095 7.421 1.00 0.00 C ATOM 316 CG GLU A 24 -7.139 -5.621 7.262 1.00 0.00 C ATOM 317 CD GLU A 24 -8.187 -4.612 7.691 1.00 0.00 C ATOM 318 OE1 GLU A 24 -8.263 -3.534 7.065 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.931 -4.901 8.651 1.00 0.00 O ATOM 0 H GLU A 24 -6.533 -4.608 5.144 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.987 -2.964 7.326 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.025 -5.823 7.006 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.494 -5.005 8.483 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.307 -5.893 6.220 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.253 -6.531 7.851 1.00 0.00 H new ATOM 326 N MET A 25 -3.220 -4.379 6.181 1.00 0.00 N ATOM 327 CA MET A 25 -1.776 -4.208 6.077 1.00 0.00 C ATOM 328 C MET A 25 -1.432 -2.906 5.360 1.00 0.00 C ATOM 329 O MET A 25 -0.731 -2.054 5.904 1.00 0.00 O ATOM 330 CB MET A 25 -1.152 -5.392 5.336 1.00 0.00 C ATOM 331 CG MET A 25 0.319 -5.602 5.653 1.00 0.00 C ATOM 332 SD MET A 25 0.602 -6.045 7.378 1.00 0.00 S ATOM 333 CE MET A 25 2.018 -7.130 7.221 1.00 0.00 C ATOM 0 H MET A 25 -3.566 -5.271 5.828 1.00 0.00 H new ATOM 0 HA MET A 25 -1.368 -4.165 7.087 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.702 -6.298 5.588 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.265 -5.239 4.263 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.717 -6.388 5.010 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.870 -4.691 5.421 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.313 -7.488 8.207 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.757 -7.980 6.590 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.847 -6.584 6.770 1.00 0.00 H new ATOM 343 N ALA A 26 -1.930 -2.761 4.136 1.00 0.00 N ATOM 344 CA ALA A 26 -1.677 -1.563 3.346 1.00 0.00 C ATOM 345 C ALA A 26 -1.591 -0.327 4.235 1.00 0.00 C ATOM 346 O ALA A 26 -0.539 0.303 4.338 1.00 0.00 O ATOM 347 CB ALA A 26 -2.763 -1.384 2.295 1.00 0.00 C ATOM 0 H ALA A 26 -2.511 -3.458 3.671 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.717 -1.685 2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.561 -0.485 1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.775 -2.250 1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.732 -1.288 2.785 1.00 0.00 H new ATOM 353 N GLY A 27 -2.705 0.015 4.876 1.00 0.00 N ATOM 354 CA GLY A 27 -2.733 1.175 5.747 1.00 0.00 C ATOM 355 C GLY A 27 -1.439 1.354 6.516 1.00 0.00 C ATOM 356 O GLY A 27 -0.819 2.416 6.463 1.00 0.00 O ATOM 0 H GLY A 27 -3.588 -0.491 4.807 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.925 2.068 5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.560 1.077 6.451 1.00 0.00 H new ATOM 360 N ARG A 28 -1.031 0.314 7.235 1.00 0.00 N ATOM 361 CA ARG A 28 0.195 0.362 8.022 1.00 0.00 C ATOM 362 C ARG A 28 1.378 0.788 7.158 1.00 0.00 C ATOM 363 O ARG A 28 1.969 1.846 7.374 1.00 0.00 O ATOM 364 CB ARG A 28 0.476 -1.003 8.652 1.00 0.00 C ATOM 365 CG ARG A 28 -0.533 -1.402 9.716 1.00 0.00 C ATOM 366 CD ARG A 28 -0.137 -2.701 10.402 1.00 0.00 C ATOM 367 NE ARG A 28 1.175 -2.606 11.037 1.00 0.00 N ATOM 368 CZ ARG A 28 2.319 -2.813 10.395 1.00 0.00 C ATOM 369 NH1 ARG A 28 2.313 -3.124 9.106 1.00 0.00 N ATOM 370 NH2 ARG A 28 3.473 -2.708 11.042 1.00 0.00 N ATOM 0 H ARG A 28 -1.532 -0.573 7.289 1.00 0.00 H new ATOM 0 HA ARG A 28 0.060 1.099 8.814 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.484 -1.761 7.868 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.472 -0.991 9.094 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.614 -0.608 10.458 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.517 -1.515 9.261 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.885 -2.958 11.152 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.128 -3.509 9.671 1.00 0.00 H new ATOM 0 HE ARG A 28 1.215 -2.368 12.028 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.428 -3.205 8.605 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.193 -3.282 8.615 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.482 -2.468 12.033 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.351 -2.867 10.548 1.00 0.00 H new ATOM 384 N ALA A 29 1.719 -0.043 6.178 1.00 0.00 N ATOM 385 CA ALA A 29 2.831 0.248 5.281 1.00 0.00 C ATOM 386 C ALA A 29 2.819 1.711 4.850 1.00 0.00 C ATOM 387 O ALA A 29 3.837 2.400 4.928 1.00 0.00 O ATOM 388 CB ALA A 29 2.779 -0.663 4.064 1.00 0.00 C ATOM 0 H ALA A 29 1.241 -0.923 5.985 1.00 0.00 H new ATOM 0 HA ALA A 29 3.760 0.063 5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.615 -0.435 3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.843 -1.703 4.385 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.841 -0.505 3.531 1.00 0.00 H new ATOM 394 N LEU A 30 1.662 2.179 4.395 1.00 0.00 N ATOM 395 CA LEU A 30 1.518 3.561 3.950 1.00 0.00 C ATOM 396 C LEU A 30 2.129 4.525 4.962 1.00 0.00 C ATOM 397 O LEU A 30 3.017 5.311 4.630 1.00 0.00 O ATOM 398 CB LEU A 30 0.042 3.898 3.736 1.00 0.00 C ATOM 399 CG LEU A 30 -0.532 3.555 2.360 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.052 3.562 2.398 1.00 0.00 C ATOM 401 CD2 LEU A 30 -0.018 4.531 1.311 1.00 0.00 C ATOM 0 H LEU A 30 0.810 1.622 4.324 1.00 0.00 H new ATOM 0 HA LEU A 30 2.050 3.669 3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.543 3.375 4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.095 4.965 3.909 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.201 2.552 2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.442 3.316 1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.401 2.824 3.120 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.404 4.551 2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.436 4.273 0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.319 5.544 1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.070 4.476 1.265 1.00 0.00 H new ATOM 413 N LYS A 31 1.650 4.458 6.200 1.00 0.00 N ATOM 414 CA LYS A 31 2.150 5.322 7.262 1.00 0.00 C ATOM 415 C LYS A 31 3.639 5.088 7.498 1.00 0.00 C ATOM 416 O LYS A 31 4.428 6.032 7.520 1.00 0.00 O ATOM 417 CB LYS A 31 1.373 5.074 8.557 1.00 0.00 C ATOM 418 CG LYS A 31 1.444 6.230 9.540 1.00 0.00 C ATOM 419 CD LYS A 31 0.534 7.374 9.122 1.00 0.00 C ATOM 420 CE LYS A 31 1.076 8.716 9.590 1.00 0.00 C ATOM 421 NZ LYS A 31 1.035 8.844 11.073 1.00 0.00 N ATOM 0 H LYS A 31 0.915 3.813 6.492 1.00 0.00 H new ATOM 0 HA LYS A 31 2.007 6.357 6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.329 4.879 8.313 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.761 4.176 9.037 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.160 5.882 10.533 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.471 6.588 9.609 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.431 7.380 8.037 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.462 7.218 9.536 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.103 8.834 9.244 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.494 9.520 9.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.413 9.772 11.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.052 8.757 11.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.611 8.092 11.502 1.00 0.00 H new ATOM 435 N GLN A 32 4.015 3.825 7.672 1.00 0.00 N ATOM 436 CA GLN A 32 5.409 3.469 7.905 1.00 0.00 C ATOM 437 C GLN A 32 6.335 4.267 6.992 1.00 0.00 C ATOM 438 O GLN A 32 7.200 5.007 7.461 1.00 0.00 O ATOM 439 CB GLN A 32 5.619 1.970 7.680 1.00 0.00 C ATOM 440 CG GLN A 32 5.010 1.100 8.768 1.00 0.00 C ATOM 441 CD GLN A 32 5.594 1.385 10.137 1.00 0.00 C ATOM 442 OE1 GLN A 32 4.884 1.802 11.053 1.00 0.00 O ATOM 443 NE2 GLN A 32 6.895 1.161 10.285 1.00 0.00 N ATOM 0 H GLN A 32 3.374 3.032 7.656 1.00 0.00 H new ATOM 0 HA GLN A 32 5.652 3.712 8.940 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.187 1.691 6.719 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.688 1.766 7.620 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.932 1.261 8.796 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.169 0.050 8.520 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.446 0.815 9.499 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.343 1.335 11.185 1.00 0.00 H new ATOM 452 N THR A 33 6.148 4.110 5.685 1.00 0.00 N ATOM 453 CA THR A 33 6.967 4.815 4.707 1.00 0.00 C ATOM 454 C THR A 33 6.746 6.321 4.787 1.00 0.00 C ATOM 455 O THR A 33 7.699 7.093 4.881 1.00 0.00 O ATOM 456 CB THR A 33 6.663 4.339 3.273 1.00 0.00 C ATOM 457 OG1 THR A 33 5.272 4.517 2.982 1.00 0.00 O ATOM 458 CG2 THR A 33 7.039 2.875 3.098 1.00 0.00 C ATOM 0 H THR A 33 5.437 3.501 5.280 1.00 0.00 H new ATOM 0 HA THR A 33 8.007 4.590 4.945 1.00 0.00 H new ATOM 0 HB THR A 33 7.258 4.936 2.582 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.748 3.841 3.461 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.816 2.561 2.078 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.104 2.747 3.292 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.467 2.266 3.798 1.00 0.00 H new ATOM 466 N GLY A 34 5.482 6.732 4.750 1.00 0.00 N ATOM 467 CA GLY A 34 5.160 8.145 4.821 1.00 0.00 C ATOM 468 C GLY A 34 4.257 8.591 3.688 1.00 0.00 C ATOM 469 O GLY A 34 4.596 9.506 2.937 1.00 0.00 O ATOM 0 H GLY A 34 4.676 6.112 4.672 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.674 8.356 5.774 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.082 8.726 4.797 1.00 0.00 H new ATOM 473 N SER A 35 3.103 7.942 3.562 1.00 0.00 N ATOM 474 CA SER A 35 2.151 8.274 2.508 1.00 0.00 C ATOM 475 C SER A 35 2.876 8.690 1.232 1.00 0.00 C ATOM 476 O SER A 35 2.470 9.634 0.555 1.00 0.00 O ATOM 477 CB SER A 35 1.219 9.396 2.969 1.00 0.00 C ATOM 478 OG SER A 35 1.897 10.640 3.001 1.00 0.00 O ATOM 0 H SER A 35 2.805 7.184 4.176 1.00 0.00 H new ATOM 0 HA SER A 35 1.558 7.385 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.363 9.462 2.297 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.829 9.165 3.960 1.00 0.00 H new ATOM 0 HG SER A 35 2.864 10.485 3.020 1.00 0.00 H new ATOM 484 N ARG A 36 3.950 7.977 0.910 1.00 0.00 N ATOM 485 CA ARG A 36 4.733 8.272 -0.284 1.00 0.00 C ATOM 486 C ARG A 36 4.139 7.582 -1.508 1.00 0.00 C ATOM 487 O ARG A 36 3.174 6.826 -1.399 1.00 0.00 O ATOM 488 CB ARG A 36 6.185 7.829 -0.090 1.00 0.00 C ATOM 489 CG ARG A 36 7.047 8.862 0.617 1.00 0.00 C ATOM 490 CD ARG A 36 7.623 9.872 -0.363 1.00 0.00 C ATOM 491 NE ARG A 36 7.995 11.122 0.294 1.00 0.00 N ATOM 492 CZ ARG A 36 9.007 11.230 1.148 1.00 0.00 C ATOM 493 NH1 ARG A 36 9.744 10.169 1.446 1.00 0.00 N ATOM 494 NH2 ARG A 36 9.284 12.402 1.705 1.00 0.00 N ATOM 0 H ARG A 36 4.298 7.191 1.459 1.00 0.00 H new ATOM 0 HA ARG A 36 4.708 9.349 -0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.200 6.902 0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.622 7.609 -1.064 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.452 9.381 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.859 8.361 1.144 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.499 9.445 -0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.891 10.077 -1.144 1.00 0.00 H new ATOM 0 HE ARG A 36 7.448 11.958 0.086 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.535 9.267 1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.520 10.255 2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.720 13.221 1.478 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.061 12.484 2.361 1.00 0.00 H new ATOM 508 N SER A 37 4.722 7.849 -2.672 1.00 0.00 N ATOM 509 CA SER A 37 4.247 7.257 -3.918 1.00 0.00 C ATOM 510 C SER A 37 3.747 5.834 -3.688 1.00 0.00 C ATOM 511 O SER A 37 4.408 5.032 -3.027 1.00 0.00 O ATOM 512 CB SER A 37 5.363 7.255 -4.964 1.00 0.00 C ATOM 513 OG SER A 37 5.797 8.573 -5.250 1.00 0.00 O ATOM 0 H SER A 37 5.523 8.471 -2.779 1.00 0.00 H new ATOM 0 HA SER A 37 3.416 7.860 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.203 6.663 -4.602 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.008 6.779 -5.878 1.00 0.00 H new ATOM 0 HG SER A 37 6.512 8.544 -5.920 1.00 0.00 H new ATOM 519 N ILE A 38 2.577 5.529 -4.237 1.00 0.00 N ATOM 520 CA ILE A 38 1.989 4.203 -4.093 1.00 0.00 C ATOM 521 C ILE A 38 3.049 3.114 -4.224 1.00 0.00 C ATOM 522 O ILE A 38 3.094 2.180 -3.424 1.00 0.00 O ATOM 523 CB ILE A 38 0.887 3.959 -5.141 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.206 5.024 -5.021 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.297 2.566 -4.976 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.952 4.978 -3.707 1.00 0.00 C ATOM 0 H ILE A 38 2.017 6.182 -4.786 1.00 0.00 H new ATOM 0 HA ILE A 38 1.548 4.160 -3.097 1.00 0.00 H new ATOM 0 HB ILE A 38 1.330 4.029 -6.135 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.244 6.010 -5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.917 4.897 -5.838 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.480 2.409 -5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.082 1.821 -5.106 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.134 2.469 -3.979 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.711 5.760 -3.692 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.431 4.005 -3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.253 5.135 -2.886 1.00 0.00 H new ATOM 538 N GLU A 39 3.900 3.243 -5.237 1.00 0.00 N ATOM 539 CA GLU A 39 4.960 2.270 -5.471 1.00 0.00 C ATOM 540 C GLU A 39 5.748 2.005 -4.191 1.00 0.00 C ATOM 541 O GLU A 39 5.832 0.869 -3.726 1.00 0.00 O ATOM 542 CB GLU A 39 5.903 2.764 -6.570 1.00 0.00 C ATOM 543 CG GLU A 39 5.272 2.781 -7.952 1.00 0.00 C ATOM 544 CD GLU A 39 6.298 2.682 -9.064 1.00 0.00 C ATOM 545 OE1 GLU A 39 6.684 1.548 -9.416 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.715 3.739 -9.581 1.00 0.00 O ATOM 0 H GLU A 39 3.876 4.011 -5.908 1.00 0.00 H new ATOM 0 HA GLU A 39 4.497 1.337 -5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.241 3.770 -6.322 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.787 2.127 -6.592 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.569 1.952 -8.036 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.698 3.699 -8.074 1.00 0.00 H new ATOM 553 N ALA A 40 6.323 3.062 -3.628 1.00 0.00 N ATOM 554 CA ALA A 40 7.102 2.945 -2.402 1.00 0.00 C ATOM 555 C ALA A 40 6.389 2.066 -1.380 1.00 0.00 C ATOM 556 O ALA A 40 6.986 1.154 -0.808 1.00 0.00 O ATOM 557 CB ALA A 40 7.375 4.322 -1.816 1.00 0.00 C ATOM 0 H ALA A 40 6.264 4.009 -4.002 1.00 0.00 H new ATOM 0 HA ALA A 40 8.053 2.472 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.958 4.219 -0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.934 4.920 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.430 4.815 -1.591 1.00 0.00 H new ATOM 563 N ALA A 41 5.110 2.346 -1.155 1.00 0.00 N ATOM 564 CA ALA A 41 4.316 1.579 -0.204 1.00 0.00 C ATOM 565 C ALA A 41 4.477 0.081 -0.435 1.00 0.00 C ATOM 566 O ALA A 41 4.470 -0.708 0.511 1.00 0.00 O ATOM 567 CB ALA A 41 2.850 1.975 -0.300 1.00 0.00 C ATOM 0 H ALA A 41 4.601 3.099 -1.619 1.00 0.00 H new ATOM 0 HA ALA A 41 4.678 1.806 0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.269 1.394 0.416 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.745 3.037 -0.077 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.485 1.778 -1.308 1.00 0.00 H new ATOM 573 N LEU A 42 4.623 -0.306 -1.697 1.00 0.00 N ATOM 574 CA LEU A 42 4.786 -1.712 -2.053 1.00 0.00 C ATOM 575 C LEU A 42 6.171 -2.215 -1.660 1.00 0.00 C ATOM 576 O LEU A 42 6.310 -3.028 -0.747 1.00 0.00 O ATOM 577 CB LEU A 42 4.566 -1.907 -3.554 1.00 0.00 C ATOM 578 CG LEU A 42 3.180 -1.537 -4.083 1.00 0.00 C ATOM 579 CD1 LEU A 42 3.166 -1.559 -5.604 1.00 0.00 C ATOM 580 CD2 LEU A 42 2.127 -2.483 -3.525 1.00 0.00 C ATOM 0 H LEU A 42 4.632 0.334 -2.491 1.00 0.00 H new ATOM 0 HA LEU A 42 4.041 -2.290 -1.505 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.307 -1.314 -4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.758 -2.952 -3.796 1.00 0.00 H new ATOM 0 HG LEU A 42 2.944 -0.526 -3.752 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.172 -1.293 -5.963 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.893 -0.842 -5.985 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.424 -2.558 -5.956 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.147 -2.205 -3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.360 -3.505 -3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.119 -2.418 -2.437 1.00 0.00 H new ATOM 592 N GLU A 43 7.193 -1.725 -2.355 1.00 0.00 N ATOM 593 CA GLU A 43 8.567 -2.125 -2.077 1.00 0.00 C ATOM 594 C GLU A 43 8.793 -2.290 -0.577 1.00 0.00 C ATOM 595 O GLU A 43 9.543 -3.164 -0.144 1.00 0.00 O ATOM 596 CB GLU A 43 9.546 -1.093 -2.642 1.00 0.00 C ATOM 597 CG GLU A 43 9.119 0.345 -2.402 1.00 0.00 C ATOM 598 CD GLU A 43 10.114 1.348 -2.953 1.00 0.00 C ATOM 599 OE1 GLU A 43 11.189 1.516 -2.341 1.00 0.00 O ATOM 600 OE2 GLU A 43 9.816 1.965 -3.998 1.00 0.00 O ATOM 0 H GLU A 43 7.095 -1.051 -3.114 1.00 0.00 H new ATOM 0 HA GLU A 43 8.744 -3.086 -2.561 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.527 -1.252 -2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.655 -1.257 -3.714 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.146 0.513 -2.863 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.997 0.510 -1.332 1.00 0.00 H new ATOM 607 N TYR A 44 8.139 -1.443 0.210 1.00 0.00 N ATOM 608 CA TYR A 44 8.270 -1.492 1.661 1.00 0.00 C ATOM 609 C TYR A 44 7.861 -2.859 2.199 1.00 0.00 C ATOM 610 O TYR A 44 8.658 -3.554 2.831 1.00 0.00 O ATOM 611 CB TYR A 44 7.416 -0.400 2.308 1.00 0.00 C ATOM 612 CG TYR A 44 7.632 -0.267 3.799 1.00 0.00 C ATOM 613 CD1 TYR A 44 8.849 0.165 4.309 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.617 -0.574 4.697 1.00 0.00 C ATOM 615 CE1 TYR A 44 9.050 0.287 5.671 1.00 0.00 C ATOM 616 CE2 TYR A 44 6.808 -0.453 6.060 1.00 0.00 C ATOM 617 CZ TYR A 44 8.027 -0.023 6.542 1.00 0.00 C ATOM 618 OH TYR A 44 8.223 0.099 7.898 1.00 0.00 O ATOM 0 H TYR A 44 7.513 -0.714 -0.133 1.00 0.00 H new ATOM 0 HA TYR A 44 9.317 -1.322 1.912 1.00 0.00 H new ATOM 0 HB2 TYR A 44 7.638 0.554 1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.364 -0.613 2.119 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.652 0.410 3.630 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.662 -0.913 4.323 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.003 0.623 6.051 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.008 -0.694 6.744 1.00 0.00 H new ATOM 0 HH TYR A 44 8.872 0.813 8.072 1.00 0.00 H new ATOM 628 N ILE A 45 6.614 -3.239 1.944 1.00 0.00 N ATOM 629 CA ILE A 45 6.098 -4.524 2.401 1.00 0.00 C ATOM 630 C ILE A 45 7.096 -5.644 2.129 1.00 0.00 C ATOM 631 O ILE A 45 7.495 -6.369 3.041 1.00 0.00 O ATOM 632 CB ILE A 45 4.760 -4.867 1.721 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.701 -3.821 2.073 1.00 0.00 C ATOM 634 CG2 ILE A 45 4.297 -6.257 2.134 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.457 -3.908 1.216 1.00 0.00 C ATOM 0 H ILE A 45 5.942 -2.676 1.423 1.00 0.00 H new ATOM 0 HA ILE A 45 5.938 -4.436 3.476 1.00 0.00 H new ATOM 0 HB ILE A 45 4.906 -4.860 0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.420 -3.938 3.120 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.135 -2.827 1.969 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.350 -6.485 1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.045 -6.993 1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.164 -6.290 3.215 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.750 -3.137 1.522 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.725 -3.761 0.170 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.999 -4.889 1.339 1.00 0.00 H new ATOM 647 N SER A 46 7.498 -5.780 0.869 1.00 0.00 N ATOM 648 CA SER A 46 8.448 -6.813 0.477 1.00 0.00 C ATOM 649 C SER A 46 9.745 -6.688 1.270 1.00 0.00 C ATOM 650 O SER A 46 10.268 -7.675 1.788 1.00 0.00 O ATOM 651 CB SER A 46 8.742 -6.722 -1.022 1.00 0.00 C ATOM 652 OG SER A 46 9.513 -7.829 -1.458 1.00 0.00 O ATOM 0 H SER A 46 7.180 -5.187 0.102 1.00 0.00 H new ATOM 0 HA SER A 46 8.002 -7.784 0.695 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.805 -6.685 -1.578 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.276 -5.796 -1.236 1.00 0.00 H new ATOM 0 HG SER A 46 9.686 -7.749 -2.419 1.00 0.00 H new ATOM 658 N LYS A 47 10.261 -5.467 1.360 1.00 0.00 N ATOM 659 CA LYS A 47 11.496 -5.209 2.090 1.00 0.00 C ATOM 660 C LYS A 47 11.560 -6.046 3.364 1.00 0.00 C ATOM 661 O LYS A 47 12.599 -6.621 3.688 1.00 0.00 O ATOM 662 CB LYS A 47 11.607 -3.723 2.438 1.00 0.00 C ATOM 663 CG LYS A 47 13.039 -3.229 2.550 1.00 0.00 C ATOM 664 CD LYS A 47 13.587 -2.797 1.200 1.00 0.00 C ATOM 665 CE LYS A 47 15.096 -2.616 1.243 1.00 0.00 C ATOM 666 NZ LYS A 47 15.715 -2.797 -0.099 1.00 0.00 N ATOM 0 H LYS A 47 9.842 -4.639 0.936 1.00 0.00 H new ATOM 0 HA LYS A 47 12.332 -5.489 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.089 -3.140 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.094 -3.540 3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 47 13.083 -2.391 3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.666 -4.019 2.962 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.330 -3.542 0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.116 -1.862 0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 47 15.332 -1.621 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 47 15.528 -3.332 1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 16.744 -2.666 -0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 15.512 -3.755 -0.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.322 -2.097 -0.760 1.00 0.00 H new ATOM 680 N MET A 48 10.443 -6.111 4.081 1.00 0.00 N ATOM 681 CA MET A 48 10.372 -6.881 5.317 1.00 0.00 C ATOM 682 C MET A 48 10.072 -8.348 5.028 1.00 0.00 C ATOM 683 O MET A 48 10.728 -9.242 5.562 1.00 0.00 O ATOM 684 CB MET A 48 9.301 -6.301 6.243 1.00 0.00 C ATOM 685 CG MET A 48 9.012 -7.170 7.456 1.00 0.00 C ATOM 686 SD MET A 48 10.102 -6.808 8.846 1.00 0.00 S ATOM 687 CE MET A 48 8.907 -6.545 10.154 1.00 0.00 C ATOM 0 H MET A 48 9.575 -5.640 3.827 1.00 0.00 H new ATOM 0 HA MET A 48 11.342 -6.818 5.811 1.00 0.00 H new ATOM 0 HB2 MET A 48 9.619 -5.315 6.580 1.00 0.00 H new ATOM 0 HB3 MET A 48 8.380 -6.162 5.678 1.00 0.00 H new ATOM 0 HG2 MET A 48 7.977 -7.024 7.764 1.00 0.00 H new ATOM 0 HG3 MET A 48 9.118 -8.219 7.180 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.429 -6.311 11.082 1.00 0.00 H new ATOM 0 HE2 MET A 48 8.252 -5.716 9.887 1.00 0.00 H new ATOM 0 HE3 MET A 48 8.312 -7.448 10.290 1.00 0.00 H new ATOM 697 N SER A 49 9.077 -8.588 4.180 1.00 0.00 N ATOM 698 CA SER A 49 8.687 -9.947 3.824 1.00 0.00 C ATOM 699 C SER A 49 9.599 -10.506 2.736 1.00 0.00 C ATOM 700 O SER A 49 9.593 -10.031 1.601 1.00 0.00 O ATOM 701 CB SER A 49 7.233 -9.976 3.351 1.00 0.00 C ATOM 702 OG SER A 49 7.065 -9.210 2.170 1.00 0.00 O ATOM 0 H SER A 49 8.526 -7.859 3.727 1.00 0.00 H new ATOM 0 HA SER A 49 8.785 -10.571 4.712 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.928 -11.006 3.167 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.584 -9.587 4.136 1.00 0.00 H new ATOM 0 HG SER A 49 7.047 -8.257 2.398 1.00 0.00 H new ATOM 708 N GLY A 50 10.383 -11.519 3.092 1.00 0.00 N ATOM 709 CA GLY A 50 11.290 -12.126 2.136 1.00 0.00 C ATOM 710 C GLY A 50 12.324 -13.014 2.800 1.00 0.00 C ATOM 711 O GLY A 50 12.412 -14.211 2.529 1.00 0.00 O ATOM 0 H GLY A 50 10.406 -11.930 4.025 1.00 0.00 H new ATOM 0 HA2 GLY A 50 10.717 -12.714 1.419 1.00 0.00 H new ATOM 0 HA3 GLY A 50 11.797 -11.342 1.573 1.00 0.00 H new ATOM 715 N PRO A 51 13.132 -12.422 3.693 1.00 0.00 N ATOM 716 CA PRO A 51 14.180 -13.149 4.416 1.00 0.00 C ATOM 717 C PRO A 51 13.608 -14.128 5.435 1.00 0.00 C ATOM 718 O PRO A 51 14.351 -14.859 6.091 1.00 0.00 O ATOM 719 CB PRO A 51 14.960 -12.037 5.122 1.00 0.00 C ATOM 720 CG PRO A 51 13.982 -10.923 5.269 1.00 0.00 C ATOM 721 CD PRO A 51 13.083 -10.998 4.066 1.00 0.00 C ATOM 0 HA PRO A 51 14.789 -13.758 3.748 1.00 0.00 H new ATOM 0 HB2 PRO A 51 15.331 -12.368 6.092 1.00 0.00 H new ATOM 0 HB3 PRO A 51 15.827 -11.728 4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 51 13.409 -11.026 6.191 1.00 0.00 H new ATOM 0 HG3 PRO A 51 14.491 -9.960 5.316 1.00 0.00 H new ATOM 0 HD2 PRO A 51 12.068 -10.679 4.302 1.00 0.00 H new ATOM 0 HD3 PRO A 51 13.438 -10.358 3.258 1.00 0.00 H new ATOM 729 N SER A 52 12.286 -14.138 5.563 1.00 0.00 N ATOM 730 CA SER A 52 11.615 -15.026 6.505 1.00 0.00 C ATOM 731 C SER A 52 12.217 -14.892 7.901 1.00 0.00 C ATOM 732 O SER A 52 12.384 -15.880 8.615 1.00 0.00 O ATOM 733 CB SER A 52 11.716 -16.477 6.032 1.00 0.00 C ATOM 734 OG SER A 52 12.920 -17.077 6.478 1.00 0.00 O ATOM 0 H SER A 52 11.657 -13.541 5.026 1.00 0.00 H new ATOM 0 HA SER A 52 10.565 -14.739 6.551 1.00 0.00 H new ATOM 0 HB2 SER A 52 10.863 -17.044 6.405 1.00 0.00 H new ATOM 0 HB3 SER A 52 11.670 -16.512 4.944 1.00 0.00 H new ATOM 0 HG SER A 52 13.674 -16.483 6.281 1.00 0.00 H new ATOM 740 N SER A 53 12.541 -13.660 8.282 1.00 0.00 N ATOM 741 CA SER A 53 13.128 -13.395 9.591 1.00 0.00 C ATOM 742 C SER A 53 12.367 -14.133 10.687 1.00 0.00 C ATOM 743 O SER A 53 12.951 -14.568 11.679 1.00 0.00 O ATOM 744 CB SER A 53 13.129 -11.892 9.878 1.00 0.00 C ATOM 745 OG SER A 53 11.809 -11.378 9.904 1.00 0.00 O ATOM 0 H SER A 53 12.407 -12.831 7.704 1.00 0.00 H new ATOM 0 HA SER A 53 14.156 -13.756 9.581 1.00 0.00 H new ATOM 0 HB2 SER A 53 13.616 -11.701 10.834 1.00 0.00 H new ATOM 0 HB3 SER A 53 13.710 -11.373 9.115 1.00 0.00 H new ATOM 0 HG SER A 53 11.836 -10.416 10.091 1.00 0.00 H new ATOM 751 N GLY A 54 11.057 -14.271 10.501 1.00 0.00 N ATOM 752 CA GLY A 54 10.236 -14.957 11.481 1.00 0.00 C ATOM 753 C GLY A 54 9.672 -16.261 10.955 1.00 0.00 C ATOM 754 O GLY A 54 10.416 -17.123 10.488 1.00 0.00 O ATOM 0 H GLY A 54 10.550 -13.920 9.689 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.830 -15.156 12.373 1.00 0.00 H new ATOM 0 HA3 GLY A 54 9.416 -14.306 11.783 1.00 0.00 H new TER 758 GLY A 54