USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=15 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 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.01 K(o=-1,f=-10!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 161:sc= -1.21 (180deg=-2.21) USER MOD Single : A 14 GLN : amide:sc= -0.481 X(o=-0.48,f=-0.74) USER MOD Single : A 18 ASN : amide:sc= -0.576 K(o=-0.58,f=-2.1!) USER MOD Single : A 21 CYS SG : rot -160:sc= -0.738 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.64) 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 32 GLN : amide:sc= -0.249 X(o=-0.25,f=-0.24) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00719 USER MOD Single : A 35 SER OG : rot 57:sc= 0.667 USER MOD Single : A 37 SER OG : rot 23:sc= 1.04 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 157:sc= -0.0927 (180deg=-0.484) USER MOD Single : A 49 SER OG : rot 74:sc= 0.0787 USER MOD Single : A 52 SER OG : rot 180:sc= 0.0187 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.017 24.396 11.967 1.00 0.00 N ATOM 2 CA GLY A 1 -3.096 23.756 11.237 1.00 0.00 C ATOM 3 C GLY A 1 -3.233 24.284 9.823 1.00 0.00 C ATOM 4 O GLY A 1 -3.988 25.224 9.575 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.965 24.000 12.927 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.117 24.228 11.474 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.195 25.419 12.023 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.921 22.681 11.204 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.033 23.910 11.771 1.00 0.00 H new ATOM 8 N SER A 2 -2.500 23.679 8.894 1.00 0.00 N ATOM 9 CA SER A 2 -2.539 24.098 7.498 1.00 0.00 C ATOM 10 C SER A 2 -2.957 22.941 6.595 1.00 0.00 C ATOM 11 O SER A 2 -2.390 21.851 6.662 1.00 0.00 O ATOM 12 CB SER A 2 -1.171 24.629 7.064 1.00 0.00 C ATOM 13 OG SER A 2 -0.942 25.929 7.581 1.00 0.00 O ATOM 0 H SER A 2 -1.872 22.897 9.083 1.00 0.00 H new ATOM 0 HA SER A 2 -3.277 24.895 7.404 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.389 23.953 7.410 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.115 24.652 5.976 1.00 0.00 H new ATOM 0 HG SER A 2 -0.061 26.246 7.291 1.00 0.00 H new ATOM 19 N SER A 3 -3.953 23.188 5.750 1.00 0.00 N ATOM 20 CA SER A 3 -4.450 22.167 4.836 1.00 0.00 C ATOM 21 C SER A 3 -3.300 21.346 4.260 1.00 0.00 C ATOM 22 O SER A 3 -2.159 21.803 4.215 1.00 0.00 O ATOM 23 CB SER A 3 -5.249 22.813 3.702 1.00 0.00 C ATOM 24 OG SER A 3 -6.415 23.448 4.197 1.00 0.00 O ATOM 0 H SER A 3 -4.431 24.086 5.680 1.00 0.00 H new ATOM 0 HA SER A 3 -5.104 21.499 5.397 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.626 23.542 3.184 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.527 22.054 2.971 1.00 0.00 H new ATOM 0 HG SER A 3 -6.907 23.854 3.453 1.00 0.00 H new ATOM 30 N GLY A 4 -3.611 20.131 3.820 1.00 0.00 N ATOM 31 CA GLY A 4 -2.594 19.264 3.253 1.00 0.00 C ATOM 32 C GLY A 4 -2.370 18.015 4.081 1.00 0.00 C ATOM 33 O GLY A 4 -1.666 18.048 5.090 1.00 0.00 O ATOM 0 H GLY A 4 -4.549 19.731 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.886 18.979 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.657 19.814 3.170 1.00 0.00 H new ATOM 37 N SER A 5 -2.971 16.908 3.655 1.00 0.00 N ATOM 38 CA SER A 5 -2.838 15.643 4.367 1.00 0.00 C ATOM 39 C SER A 5 -1.434 15.491 4.946 1.00 0.00 C ATOM 40 O SER A 5 -0.439 15.685 4.249 1.00 0.00 O ATOM 41 CB SER A 5 -3.145 14.472 3.431 1.00 0.00 C ATOM 42 OG SER A 5 -3.471 13.305 4.166 1.00 0.00 O ATOM 0 H SER A 5 -3.555 16.862 2.820 1.00 0.00 H new ATOM 0 HA SER A 5 -3.554 15.640 5.189 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.974 14.735 2.774 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.283 14.276 2.794 1.00 0.00 H new ATOM 0 HG SER A 5 -3.665 12.571 3.546 1.00 0.00 H new ATOM 48 N SER A 6 -1.364 15.142 6.227 1.00 0.00 N ATOM 49 CA SER A 6 -0.084 14.967 6.902 1.00 0.00 C ATOM 50 C SER A 6 0.217 13.487 7.122 1.00 0.00 C ATOM 51 O SER A 6 1.220 12.967 6.635 1.00 0.00 O ATOM 52 CB SER A 6 -0.086 15.703 8.243 1.00 0.00 C ATOM 53 OG SER A 6 1.205 15.703 8.827 1.00 0.00 O ATOM 0 H SER A 6 -2.179 14.975 6.818 1.00 0.00 H new ATOM 0 HA SER A 6 0.695 15.388 6.266 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.423 16.729 8.097 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.795 15.228 8.921 1.00 0.00 H new ATOM 0 HG SER A 6 1.177 16.181 9.682 1.00 0.00 H new ATOM 59 N GLY A 7 -0.661 12.815 7.860 1.00 0.00 N ATOM 60 CA GLY A 7 -0.473 11.402 8.133 1.00 0.00 C ATOM 61 C GLY A 7 -0.641 10.545 6.894 1.00 0.00 C ATOM 62 O GLY A 7 -0.255 10.946 5.796 1.00 0.00 O ATOM 0 H GLY A 7 -1.499 13.224 8.274 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.523 11.245 8.548 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.188 11.083 8.891 1.00 0.00 H new ATOM 66 N VAL A 8 -1.218 9.360 7.069 1.00 0.00 N ATOM 67 CA VAL A 8 -1.436 8.444 5.956 1.00 0.00 C ATOM 68 C VAL A 8 -2.527 8.960 5.025 1.00 0.00 C ATOM 69 O VAL A 8 -3.598 9.367 5.473 1.00 0.00 O ATOM 70 CB VAL A 8 -1.823 7.039 6.454 1.00 0.00 C ATOM 71 CG1 VAL A 8 -2.018 6.091 5.280 1.00 0.00 C ATOM 72 CG2 VAL A 8 -0.769 6.504 7.412 1.00 0.00 C ATOM 0 H VAL A 8 -1.543 9.012 7.971 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.496 8.381 5.408 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.768 7.111 6.993 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.291 5.103 5.651 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.812 6.468 4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.091 6.021 4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.059 5.510 7.754 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.192 6.446 6.900 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.684 7.172 8.269 1.00 0.00 H new ATOM 82 N ASN A 9 -2.247 8.939 3.726 1.00 0.00 N ATOM 83 CA ASN A 9 -3.205 9.405 2.730 1.00 0.00 C ATOM 84 C ASN A 9 -4.234 8.323 2.417 1.00 0.00 C ATOM 85 O ASN A 9 -3.913 7.134 2.394 1.00 0.00 O ATOM 86 CB ASN A 9 -2.480 9.820 1.449 1.00 0.00 C ATOM 87 CG ASN A 9 -3.346 10.677 0.546 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.533 10.406 0.366 1.00 0.00 O ATOM 89 ND2 ASN A 9 -2.753 11.717 -0.029 1.00 0.00 N ATOM 0 H ASN A 9 -1.365 8.604 3.339 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.726 10.270 3.141 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.575 10.370 1.709 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.166 8.928 0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.284 12.329 -0.648 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.766 11.904 0.149 1.00 0.00 H new ATOM 96 N ARG A 10 -5.472 8.742 2.176 1.00 0.00 N ATOM 97 CA ARG A 10 -6.548 7.810 1.865 1.00 0.00 C ATOM 98 C ARG A 10 -6.649 7.578 0.360 1.00 0.00 C ATOM 99 O ARG A 10 -6.815 6.446 -0.093 1.00 0.00 O ATOM 100 CB ARG A 10 -7.880 8.337 2.401 1.00 0.00 C ATOM 101 CG ARG A 10 -8.990 7.298 2.406 1.00 0.00 C ATOM 102 CD ARG A 10 -8.962 6.461 3.674 1.00 0.00 C ATOM 103 NE ARG A 10 -10.166 5.646 3.819 1.00 0.00 N ATOM 104 CZ ARG A 10 -10.388 4.840 4.850 1.00 0.00 C ATOM 105 NH1 ARG A 10 -9.493 4.740 5.823 1.00 0.00 N ATOM 106 NH2 ARG A 10 -11.508 4.131 4.911 1.00 0.00 N ATOM 0 H ARG A 10 -5.754 9.722 2.190 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.321 6.859 2.347 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.733 8.704 3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.194 9.188 1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.956 7.795 2.318 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.886 6.648 1.537 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.085 5.813 3.662 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.862 7.117 4.539 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.875 5.699 3.088 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.631 5.283 5.781 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.667 4.120 6.614 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.200 4.205 4.165 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.677 3.512 5.704 1.00 0.00 H new ATOM 120 N GLN A 11 -6.548 8.659 -0.408 1.00 0.00 N ATOM 121 CA GLN A 11 -6.629 8.573 -1.861 1.00 0.00 C ATOM 122 C GLN A 11 -5.589 7.600 -2.408 1.00 0.00 C ATOM 123 O GLN A 11 -5.835 6.901 -3.390 1.00 0.00 O ATOM 124 CB GLN A 11 -6.432 9.955 -2.487 1.00 0.00 C ATOM 125 CG GLN A 11 -7.547 10.935 -2.161 1.00 0.00 C ATOM 126 CD GLN A 11 -7.165 12.372 -2.456 1.00 0.00 C ATOM 127 OE1 GLN A 11 -7.180 12.806 -3.609 1.00 0.00 O ATOM 128 NE2 GLN A 11 -6.821 13.120 -1.415 1.00 0.00 N ATOM 0 H GLN A 11 -6.410 9.603 -0.048 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.620 8.202 -2.123 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.484 10.369 -2.143 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.359 9.847 -3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.435 10.674 -2.736 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.811 10.842 -1.108 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.822 12.720 -0.477 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.555 14.095 -1.553 1.00 0.00 H new ATOM 137 N MET A 12 -4.427 7.563 -1.765 1.00 0.00 N ATOM 138 CA MET A 12 -3.349 6.675 -2.188 1.00 0.00 C ATOM 139 C MET A 12 -3.652 5.231 -1.802 1.00 0.00 C ATOM 140 O MET A 12 -3.074 4.295 -2.356 1.00 0.00 O ATOM 141 CB MET A 12 -2.023 7.115 -1.564 1.00 0.00 C ATOM 142 CG MET A 12 -1.562 8.488 -2.023 1.00 0.00 C ATOM 143 SD MET A 12 -0.005 8.988 -1.262 1.00 0.00 S ATOM 144 CE MET A 12 0.895 7.440 -1.283 1.00 0.00 C ATOM 0 H MET A 12 -4.207 8.136 -0.950 1.00 0.00 H new ATOM 0 HA MET A 12 -3.268 6.733 -3.273 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.125 7.119 -0.479 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.254 6.382 -1.809 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.448 8.485 -3.107 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.331 9.223 -1.786 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.961 7.637 -1.169 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.553 6.809 -0.462 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.719 6.930 -2.230 1.00 0.00 H new ATOM 154 N LEU A 13 -4.560 5.056 -0.848 1.00 0.00 N ATOM 155 CA LEU A 13 -4.940 3.725 -0.388 1.00 0.00 C ATOM 156 C LEU A 13 -5.707 2.972 -1.471 1.00 0.00 C ATOM 157 O LEU A 13 -5.203 2.006 -2.043 1.00 0.00 O ATOM 158 CB LEU A 13 -5.791 3.825 0.879 1.00 0.00 C ATOM 159 CG LEU A 13 -6.082 2.507 1.598 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.281 1.811 0.973 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.860 1.601 1.566 1.00 0.00 C ATOM 0 H LEU A 13 -5.047 5.819 -0.378 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.028 3.172 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.289 4.494 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.741 4.291 0.619 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.318 2.728 2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.473 0.875 1.498 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.157 2.456 1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.074 1.603 -0.077 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.085 0.668 2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.592 1.388 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.026 2.098 2.062 1.00 0.00 H new ATOM 173 N GLN A 14 -6.926 3.423 -1.748 1.00 0.00 N ATOM 174 CA GLN A 14 -7.761 2.793 -2.763 1.00 0.00 C ATOM 175 C GLN A 14 -6.933 2.403 -3.984 1.00 0.00 C ATOM 176 O GLN A 14 -7.298 1.494 -4.727 1.00 0.00 O ATOM 177 CB GLN A 14 -8.893 3.734 -3.179 1.00 0.00 C ATOM 178 CG GLN A 14 -10.131 3.010 -3.684 1.00 0.00 C ATOM 179 CD GLN A 14 -10.544 1.863 -2.784 1.00 0.00 C ATOM 180 OE1 GLN A 14 -10.500 1.973 -1.558 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.949 0.752 -3.388 1.00 0.00 N ATOM 0 H GLN A 14 -7.357 4.222 -1.284 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.190 1.888 -2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.168 4.357 -2.328 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.530 4.403 -3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.955 3.719 -3.763 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.940 2.629 -4.687 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -10.970 0.704 -4.407 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.239 -0.053 -2.833 1.00 0.00 H new ATOM 190 N GLU A 15 -5.818 3.099 -4.183 1.00 0.00 N ATOM 191 CA GLU A 15 -4.940 2.826 -5.314 1.00 0.00 C ATOM 192 C GLU A 15 -4.047 1.621 -5.032 1.00 0.00 C ATOM 193 O GLU A 15 -4.090 0.620 -5.749 1.00 0.00 O ATOM 194 CB GLU A 15 -4.078 4.050 -5.627 1.00 0.00 C ATOM 195 CG GLU A 15 -4.771 5.073 -6.512 1.00 0.00 C ATOM 196 CD GLU A 15 -4.553 4.809 -7.989 1.00 0.00 C ATOM 197 OE1 GLU A 15 -3.409 4.487 -8.371 1.00 0.00 O ATOM 198 OE2 GLU A 15 -5.526 4.924 -8.762 1.00 0.00 O ATOM 0 H GLU A 15 -5.502 3.855 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.565 2.600 -6.178 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.788 4.528 -4.692 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.160 3.722 -6.115 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.840 5.067 -6.300 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.403 6.069 -6.267 1.00 0.00 H new ATOM 205 N LEU A 16 -3.238 1.724 -3.983 1.00 0.00 N ATOM 206 CA LEU A 16 -2.334 0.643 -3.605 1.00 0.00 C ATOM 207 C LEU A 16 -3.105 -0.649 -3.357 1.00 0.00 C ATOM 208 O LEU A 16 -2.666 -1.731 -3.749 1.00 0.00 O ATOM 209 CB LEU A 16 -1.544 1.028 -2.352 1.00 0.00 C ATOM 210 CG LEU A 16 -2.278 0.869 -1.020 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.173 -0.563 -0.520 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.724 1.839 0.013 1.00 0.00 C ATOM 0 H LEU A 16 -3.190 2.545 -3.379 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.639 0.477 -4.429 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.637 0.424 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.231 2.067 -2.449 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.331 1.100 -1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.701 -0.657 0.429 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.618 -1.237 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.124 -0.823 -0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.258 1.712 0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.664 1.640 0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.853 2.861 -0.342 1.00 0.00 H new ATOM 224 N VAL A 17 -4.257 -0.530 -2.704 1.00 0.00 N ATOM 225 CA VAL A 17 -5.091 -1.689 -2.407 1.00 0.00 C ATOM 226 C VAL A 17 -5.556 -2.374 -3.687 1.00 0.00 C ATOM 227 O VAL A 17 -5.672 -3.597 -3.741 1.00 0.00 O ATOM 228 CB VAL A 17 -6.323 -1.294 -1.572 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.382 -0.650 -2.453 1.00 0.00 C ATOM 230 CG2 VAL A 17 -6.886 -2.507 -0.847 1.00 0.00 C ATOM 0 H VAL A 17 -4.634 0.357 -2.371 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.477 -2.381 -1.831 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.014 -0.563 -0.824 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.245 -0.378 -1.845 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.971 0.245 -2.921 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.690 -1.355 -3.225 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.756 -2.210 -0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.180 -3.262 -1.576 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.126 -2.919 -0.183 1.00 0.00 H new ATOM 240 N ASN A 18 -5.822 -1.575 -4.716 1.00 0.00 N ATOM 241 CA ASN A 18 -6.275 -2.105 -5.997 1.00 0.00 C ATOM 242 C ASN A 18 -5.314 -3.169 -6.517 1.00 0.00 C ATOM 243 O ASN A 18 -5.733 -4.248 -6.935 1.00 0.00 O ATOM 244 CB ASN A 18 -6.407 -0.976 -7.021 1.00 0.00 C ATOM 245 CG ASN A 18 -7.129 -1.418 -8.279 1.00 0.00 C ATOM 246 OD1 ASN A 18 -6.974 -2.553 -8.731 1.00 0.00 O ATOM 247 ND2 ASN A 18 -7.923 -0.521 -8.852 1.00 0.00 N ATOM 0 H ASN A 18 -5.732 -0.559 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.251 -2.566 -5.846 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.945 -0.142 -6.571 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.415 -0.610 -7.284 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.434 -0.761 -9.701 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.022 0.408 -8.443 1.00 0.00 H new ATOM 254 N ALA A 19 -4.022 -2.857 -6.486 1.00 0.00 N ATOM 255 CA ALA A 19 -3.001 -3.787 -6.952 1.00 0.00 C ATOM 256 C ALA A 19 -3.211 -5.176 -6.357 1.00 0.00 C ATOM 257 O ALA A 19 -3.120 -6.182 -7.059 1.00 0.00 O ATOM 258 CB ALA A 19 -1.614 -3.266 -6.603 1.00 0.00 C ATOM 0 H ALA A 19 -3.658 -1.968 -6.143 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.085 -3.868 -8.036 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.861 -3.970 -6.957 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.458 -2.298 -7.080 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.528 -3.156 -5.522 1.00 0.00 H new ATOM 264 N GLY A 20 -3.491 -5.222 -5.058 1.00 0.00 N ATOM 265 CA GLY A 20 -3.708 -6.493 -4.392 1.00 0.00 C ATOM 266 C GLY A 20 -3.142 -6.514 -2.986 1.00 0.00 C ATOM 267 O GLY A 20 -2.368 -7.405 -2.634 1.00 0.00 O ATOM 0 H GLY A 20 -3.571 -4.403 -4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.777 -6.702 -4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.249 -7.290 -4.977 1.00 0.00 H new ATOM 271 N CYS A 21 -3.527 -5.531 -2.180 1.00 0.00 N ATOM 272 CA CYS A 21 -3.051 -5.438 -0.804 1.00 0.00 C ATOM 273 C CYS A 21 -4.217 -5.271 0.165 1.00 0.00 C ATOM 274 O CYS A 21 -5.062 -4.393 -0.012 1.00 0.00 O ATOM 275 CB CYS A 21 -2.078 -4.268 -0.657 1.00 0.00 C ATOM 276 SG CYS A 21 -0.963 -4.408 0.760 1.00 0.00 S ATOM 0 H CYS A 21 -4.168 -4.787 -2.455 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.532 -6.365 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.483 -4.188 -1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.649 -3.344 -0.566 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.487 -3.235 1.055 1.00 0.00 H new ATOM 282 N ASP A 22 -4.256 -6.118 1.187 1.00 0.00 N ATOM 283 CA ASP A 22 -5.319 -6.065 2.184 1.00 0.00 C ATOM 284 C ASP A 22 -5.524 -4.638 2.684 1.00 0.00 C ATOM 285 O ASP A 22 -4.564 -3.944 3.017 1.00 0.00 O ATOM 286 CB ASP A 22 -4.992 -6.988 3.359 1.00 0.00 C ATOM 287 CG ASP A 22 -6.217 -7.329 4.185 1.00 0.00 C ATOM 288 OD1 ASP A 22 -7.110 -8.026 3.661 1.00 0.00 O ATOM 289 OD2 ASP A 22 -6.282 -6.898 5.356 1.00 0.00 O ATOM 0 H ASP A 22 -3.564 -6.850 1.347 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.242 -6.402 1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.544 -7.907 2.982 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.249 -6.510 3.997 1.00 0.00 H new ATOM 294 N GLN A 23 -6.781 -4.208 2.731 1.00 0.00 N ATOM 295 CA GLN A 23 -7.111 -2.863 3.189 1.00 0.00 C ATOM 296 C GLN A 23 -6.354 -2.523 4.468 1.00 0.00 C ATOM 297 O GLN A 23 -5.768 -1.447 4.586 1.00 0.00 O ATOM 298 CB GLN A 23 -8.617 -2.737 3.424 1.00 0.00 C ATOM 299 CG GLN A 23 -9.144 -1.322 3.245 1.00 0.00 C ATOM 300 CD GLN A 23 -10.601 -1.188 3.639 1.00 0.00 C ATOM 301 OE1 GLN A 23 -11.287 -2.183 3.874 1.00 0.00 O ATOM 302 NE2 GLN A 23 -11.083 0.047 3.715 1.00 0.00 N ATOM 0 H GLN A 23 -7.587 -4.771 2.458 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.812 -2.158 2.413 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.141 -3.401 2.736 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.849 -3.077 4.433 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.545 -0.637 3.845 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.024 -1.023 2.204 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.479 0.844 3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.057 0.199 3.977 1.00 0.00 H new ATOM 311 N GLU A 24 -6.372 -3.446 5.424 1.00 0.00 N ATOM 312 CA GLU A 24 -5.688 -3.242 6.696 1.00 0.00 C ATOM 313 C GLU A 24 -4.179 -3.142 6.492 1.00 0.00 C ATOM 314 O GLU A 24 -3.591 -2.072 6.646 1.00 0.00 O ATOM 315 CB GLU A 24 -6.009 -4.384 7.662 1.00 0.00 C ATOM 316 CG GLU A 24 -7.451 -4.856 7.590 1.00 0.00 C ATOM 317 CD GLU A 24 -7.956 -5.395 8.914 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.409 -6.413 9.387 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.897 -4.799 9.477 1.00 0.00 O ATOM 0 H GLU A 24 -6.852 -4.342 5.342 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.042 -2.304 7.124 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.349 -5.225 7.449 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.792 -4.059 8.680 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.085 -4.028 7.274 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.538 -5.632 6.829 1.00 0.00 H new ATOM 326 N MET A 25 -3.559 -4.265 6.146 1.00 0.00 N ATOM 327 CA MET A 25 -2.119 -4.305 5.920 1.00 0.00 C ATOM 328 C MET A 25 -1.648 -3.049 5.194 1.00 0.00 C ATOM 329 O MET A 25 -0.690 -2.400 5.613 1.00 0.00 O ATOM 330 CB MET A 25 -1.741 -5.548 5.112 1.00 0.00 C ATOM 331 CG MET A 25 -0.270 -5.601 4.732 1.00 0.00 C ATOM 332 SD MET A 25 0.814 -5.736 6.166 1.00 0.00 S ATOM 333 CE MET A 25 1.234 -7.476 6.111 1.00 0.00 C ATOM 0 H MET A 25 -4.031 -5.160 6.016 1.00 0.00 H new ATOM 0 HA MET A 25 -1.625 -4.349 6.891 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.991 -6.437 5.691 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.344 -5.579 4.204 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.100 -6.451 4.072 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.012 -4.704 4.169 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.902 -7.715 6.938 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.325 -8.072 6.194 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.730 -7.701 5.167 1.00 0.00 H new ATOM 343 N ALA A 26 -2.327 -2.712 4.102 1.00 0.00 N ATOM 344 CA ALA A 26 -1.979 -1.534 3.319 1.00 0.00 C ATOM 345 C ALA A 26 -1.642 -0.353 4.223 1.00 0.00 C ATOM 346 O ALA A 26 -0.507 0.122 4.243 1.00 0.00 O ATOM 347 CB ALA A 26 -3.117 -1.171 2.377 1.00 0.00 C ATOM 0 H ALA A 26 -3.122 -3.239 3.740 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.094 -1.770 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.843 -0.289 1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.309 -2.004 1.700 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.016 -0.960 2.957 1.00 0.00 H new ATOM 353 N GLY A 27 -2.636 0.117 4.971 1.00 0.00 N ATOM 354 CA GLY A 27 -2.424 1.239 5.866 1.00 0.00 C ATOM 355 C GLY A 27 -1.102 1.150 6.604 1.00 0.00 C ATOM 356 O GLY A 27 -0.257 2.038 6.485 1.00 0.00 O ATOM 0 H GLY A 27 -3.584 -0.259 4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.456 2.167 5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.238 1.282 6.589 1.00 0.00 H new ATOM 360 N ARG A 28 -0.923 0.078 7.368 1.00 0.00 N ATOM 361 CA ARG A 28 0.304 -0.121 8.130 1.00 0.00 C ATOM 362 C ARG A 28 1.511 0.412 7.365 1.00 0.00 C ATOM 363 O ARG A 28 2.273 1.231 7.879 1.00 0.00 O ATOM 364 CB ARG A 28 0.500 -1.605 8.443 1.00 0.00 C ATOM 365 CG ARG A 28 -0.505 -2.155 9.442 1.00 0.00 C ATOM 366 CD ARG A 28 -0.357 -3.659 9.611 1.00 0.00 C ATOM 367 NE ARG A 28 -0.869 -4.118 10.900 1.00 0.00 N ATOM 368 CZ ARG A 28 -0.871 -5.391 11.278 1.00 0.00 C ATOM 369 NH1 ARG A 28 -0.390 -6.327 10.472 1.00 0.00 N ATOM 370 NH2 ARG A 28 -1.354 -5.730 12.467 1.00 0.00 N ATOM 0 H ARG A 28 -1.612 -0.666 7.476 1.00 0.00 H new ATOM 0 HA ARG A 28 0.215 0.432 9.065 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.428 -2.175 7.517 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.507 -1.755 8.833 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.368 -1.664 10.406 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.516 -1.923 9.108 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.889 -4.168 8.807 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.694 -3.932 9.520 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.245 -3.423 11.545 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.017 -6.070 9.558 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.393 -7.304 10.766 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.724 -5.013 13.091 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.355 -6.708 12.757 1.00 0.00 H new ATOM 384 N ALA A 29 1.680 -0.058 6.133 1.00 0.00 N ATOM 385 CA ALA A 29 2.793 0.372 5.297 1.00 0.00 C ATOM 386 C ALA A 29 2.757 1.879 5.067 1.00 0.00 C ATOM 387 O ALA A 29 3.656 2.605 5.494 1.00 0.00 O ATOM 388 CB ALA A 29 2.771 -0.367 3.967 1.00 0.00 C ATOM 0 H ALA A 29 1.059 -0.737 5.692 1.00 0.00 H new ATOM 0 HA ALA A 29 3.720 0.132 5.818 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.608 -0.036 3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.854 -1.439 4.145 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.835 -0.156 3.449 1.00 0.00 H new ATOM 394 N LEU A 30 1.713 2.344 4.389 1.00 0.00 N ATOM 395 CA LEU A 30 1.560 3.766 4.101 1.00 0.00 C ATOM 396 C LEU A 30 2.070 4.615 5.262 1.00 0.00 C ATOM 397 O LEU A 30 2.703 5.651 5.057 1.00 0.00 O ATOM 398 CB LEU A 30 0.092 4.095 3.821 1.00 0.00 C ATOM 399 CG LEU A 30 -0.425 3.721 2.431 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.946 3.701 2.416 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.108 4.689 1.385 1.00 0.00 C ATOM 0 H LEU A 30 0.960 1.757 4.029 1.00 0.00 H new ATOM 0 HA LEU A 30 2.153 3.998 3.217 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.522 3.586 4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.054 5.165 3.965 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.066 2.721 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.297 3.433 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.307 2.968 3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.325 4.688 2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.270 4.407 0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.221 5.700 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.197 4.654 1.378 1.00 0.00 H new ATOM 413 N LYS A 31 1.791 4.168 6.482 1.00 0.00 N ATOM 414 CA LYS A 31 2.224 4.883 7.676 1.00 0.00 C ATOM 415 C LYS A 31 3.725 4.722 7.893 1.00 0.00 C ATOM 416 O LYS A 31 4.473 5.699 7.865 1.00 0.00 O ATOM 417 CB LYS A 31 1.464 4.375 8.903 1.00 0.00 C ATOM 418 CG LYS A 31 1.571 5.293 10.109 1.00 0.00 C ATOM 419 CD LYS A 31 0.361 5.162 11.019 1.00 0.00 C ATOM 420 CE LYS A 31 -0.761 6.096 10.591 1.00 0.00 C ATOM 421 NZ LYS A 31 -1.738 6.329 11.691 1.00 0.00 N ATOM 0 H LYS A 31 1.267 3.313 6.669 1.00 0.00 H new ATOM 0 HA LYS A 31 2.007 5.942 7.533 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.413 4.252 8.643 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.844 3.389 9.173 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.476 5.056 10.669 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.665 6.326 9.774 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.004 4.132 11.006 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.650 5.386 12.046 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.339 7.049 10.272 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.278 5.672 9.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.487 6.970 11.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.160 5.423 11.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.250 6.757 12.504 1.00 0.00 H new ATOM 435 N GLN A 32 4.158 3.484 8.108 1.00 0.00 N ATOM 436 CA GLN A 32 5.571 3.196 8.328 1.00 0.00 C ATOM 437 C GLN A 32 6.444 3.983 7.357 1.00 0.00 C ATOM 438 O GLN A 32 7.288 4.780 7.769 1.00 0.00 O ATOM 439 CB GLN A 32 5.838 1.698 8.174 1.00 0.00 C ATOM 440 CG GLN A 32 5.299 0.862 9.324 1.00 0.00 C ATOM 441 CD GLN A 32 5.815 1.324 10.673 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.955 1.043 11.044 1.00 0.00 O ATOM 443 NE2 GLN A 32 4.976 2.037 11.415 1.00 0.00 N ATOM 0 H GLN A 32 3.551 2.665 8.135 1.00 0.00 H new ATOM 0 HA GLN A 32 5.824 3.500 9.344 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.390 1.351 7.243 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.913 1.536 8.090 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.210 0.906 9.321 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.576 -0.181 9.171 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.040 2.247 11.068 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.267 2.375 12.332 1.00 0.00 H new ATOM 452 N THR A 33 6.237 3.754 6.064 1.00 0.00 N ATOM 453 CA THR A 33 7.007 4.441 5.034 1.00 0.00 C ATOM 454 C THR A 33 6.672 5.927 4.996 1.00 0.00 C ATOM 455 O THR A 33 7.559 6.776 5.076 1.00 0.00 O ATOM 456 CB THR A 33 6.750 3.832 3.642 1.00 0.00 C ATOM 457 OG1 THR A 33 5.342 3.706 3.415 1.00 0.00 O ATOM 458 CG2 THR A 33 7.413 2.469 3.516 1.00 0.00 C ATOM 0 H THR A 33 5.543 3.098 5.705 1.00 0.00 H new ATOM 0 HA THR A 33 8.059 4.316 5.289 1.00 0.00 H new ATOM 0 HB THR A 33 7.180 4.498 2.894 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.187 3.320 2.528 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.217 2.059 2.525 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.488 2.573 3.660 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.009 1.797 4.273 1.00 0.00 H new ATOM 466 N GLY A 34 5.384 6.236 4.874 1.00 0.00 N ATOM 467 CA GLY A 34 4.955 7.622 4.828 1.00 0.00 C ATOM 468 C GLY A 34 4.391 8.010 3.476 1.00 0.00 C ATOM 469 O GLY A 34 5.044 7.830 2.448 1.00 0.00 O ATOM 0 H GLY A 34 4.631 5.552 4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.199 7.791 5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.800 8.269 5.065 1.00 0.00 H new ATOM 473 N SER A 35 3.173 8.542 3.475 1.00 0.00 N ATOM 474 CA SER A 35 2.518 8.951 2.238 1.00 0.00 C ATOM 475 C SER A 35 3.488 9.705 1.333 1.00 0.00 C ATOM 476 O SER A 35 3.628 10.924 1.433 1.00 0.00 O ATOM 477 CB SER A 35 1.303 9.829 2.545 1.00 0.00 C ATOM 478 OG SER A 35 0.687 10.283 1.353 1.00 0.00 O ATOM 0 H SER A 35 2.620 8.700 4.317 1.00 0.00 H new ATOM 0 HA SER A 35 2.186 8.052 1.718 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.583 9.265 3.138 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.611 10.684 3.147 1.00 0.00 H new ATOM 0 HG SER A 35 0.436 9.513 0.801 1.00 0.00 H new ATOM 484 N ARG A 36 4.157 8.970 0.451 1.00 0.00 N ATOM 485 CA ARG A 36 5.115 9.567 -0.471 1.00 0.00 C ATOM 486 C ARG A 36 4.788 9.192 -1.914 1.00 0.00 C ATOM 487 O ARG A 36 4.818 10.038 -2.807 1.00 0.00 O ATOM 488 CB ARG A 36 6.536 9.116 -0.126 1.00 0.00 C ATOM 489 CG ARG A 36 7.593 9.657 -1.075 1.00 0.00 C ATOM 490 CD ARG A 36 7.775 8.749 -2.282 1.00 0.00 C ATOM 491 NE ARG A 36 9.024 9.022 -2.988 1.00 0.00 N ATOM 492 CZ ARG A 36 9.612 8.153 -3.803 1.00 0.00 C ATOM 493 NH1 ARG A 36 9.068 6.962 -4.013 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.748 8.474 -4.410 1.00 0.00 N ATOM 0 H ARG A 36 4.053 7.960 0.356 1.00 0.00 H new ATOM 0 HA ARG A 36 5.050 10.650 -0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.773 9.435 0.889 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.575 8.027 -0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.308 10.655 -1.409 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.541 9.756 -0.547 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.761 7.708 -1.958 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.936 8.881 -2.965 1.00 0.00 H new ATOM 0 HE ARG A 36 9.469 9.929 -2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.196 6.711 -3.548 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.522 6.297 -4.639 1.00 0.00 H new ATOM 0 HH21 ARG A 36 11.170 9.389 -4.251 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.198 7.806 -5.035 1.00 0.00 H new ATOM 508 N SER A 37 4.475 7.919 -2.133 1.00 0.00 N ATOM 509 CA SER A 37 4.145 7.432 -3.467 1.00 0.00 C ATOM 510 C SER A 37 3.591 6.012 -3.405 1.00 0.00 C ATOM 511 O SER A 37 4.262 5.092 -2.938 1.00 0.00 O ATOM 512 CB SER A 37 5.383 7.469 -4.367 1.00 0.00 C ATOM 513 OG SER A 37 5.569 8.759 -4.924 1.00 0.00 O ATOM 0 H SER A 37 4.443 7.206 -1.404 1.00 0.00 H new ATOM 0 HA SER A 37 3.379 8.085 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.264 7.188 -3.791 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.278 6.736 -5.167 1.00 0.00 H new ATOM 0 HG SER A 37 5.114 9.425 -4.367 1.00 0.00 H new ATOM 519 N ILE A 38 2.361 5.843 -3.880 1.00 0.00 N ATOM 520 CA ILE A 38 1.716 4.536 -3.879 1.00 0.00 C ATOM 521 C ILE A 38 2.727 3.423 -4.136 1.00 0.00 C ATOM 522 O ILE A 38 2.649 2.351 -3.539 1.00 0.00 O ATOM 523 CB ILE A 38 0.603 4.457 -4.941 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.546 5.401 -4.578 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.099 3.028 -5.076 1.00 0.00 C ATOM 526 CD1 ILE A 38 -1.312 5.909 -5.779 1.00 0.00 C ATOM 0 H ILE A 38 1.792 6.594 -4.270 1.00 0.00 H new ATOM 0 HA ILE A 38 1.276 4.403 -2.891 1.00 0.00 H new ATOM 0 HB ILE A 38 1.015 4.768 -5.901 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.234 4.883 -3.911 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.146 6.251 -4.026 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.687 2.989 -5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.922 2.379 -5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.299 2.691 -4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.111 6.572 -5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.636 6.456 -6.437 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.742 5.066 -6.320 1.00 0.00 H new ATOM 538 N GLU A 39 3.677 3.689 -5.027 1.00 0.00 N ATOM 539 CA GLU A 39 4.705 2.710 -5.361 1.00 0.00 C ATOM 540 C GLU A 39 5.539 2.355 -4.133 1.00 0.00 C ATOM 541 O GLU A 39 5.786 1.182 -3.856 1.00 0.00 O ATOM 542 CB GLU A 39 5.613 3.248 -6.469 1.00 0.00 C ATOM 543 CG GLU A 39 4.892 3.482 -7.786 1.00 0.00 C ATOM 544 CD GLU A 39 5.838 3.520 -8.971 1.00 0.00 C ATOM 545 OE1 GLU A 39 6.098 2.448 -9.557 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.319 4.621 -9.310 1.00 0.00 O ATOM 0 H GLU A 39 3.756 4.573 -5.530 1.00 0.00 H new ATOM 0 HA GLU A 39 4.208 1.807 -5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.060 4.185 -6.138 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.430 2.545 -6.631 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.156 2.692 -7.938 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.344 4.423 -7.733 1.00 0.00 H new ATOM 553 N ALA A 40 5.969 3.378 -3.402 1.00 0.00 N ATOM 554 CA ALA A 40 6.774 3.176 -2.204 1.00 0.00 C ATOM 555 C ALA A 40 6.113 2.175 -1.262 1.00 0.00 C ATOM 556 O ALA A 40 6.707 1.158 -0.905 1.00 0.00 O ATOM 557 CB ALA A 40 7.003 4.501 -1.492 1.00 0.00 C ATOM 0 H ALA A 40 5.773 4.355 -3.619 1.00 0.00 H new ATOM 0 HA ALA A 40 7.738 2.768 -2.508 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.606 4.335 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.524 5.187 -2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.043 4.931 -1.207 1.00 0.00 H new ATOM 563 N ALA A 41 4.880 2.470 -0.862 1.00 0.00 N ATOM 564 CA ALA A 41 4.139 1.595 0.037 1.00 0.00 C ATOM 565 C ALA A 41 4.324 0.131 -0.344 1.00 0.00 C ATOM 566 O ALA A 41 4.772 -0.681 0.467 1.00 0.00 O ATOM 567 CB ALA A 41 2.662 1.961 0.031 1.00 0.00 C ATOM 0 H ALA A 41 4.374 3.308 -1.147 1.00 0.00 H new ATOM 0 HA ALA A 41 4.533 1.733 1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.120 1.299 0.707 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.542 2.993 0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.264 1.853 -0.978 1.00 0.00 H new ATOM 573 N LEU A 42 3.977 -0.201 -1.583 1.00 0.00 N ATOM 574 CA LEU A 42 4.105 -1.570 -2.072 1.00 0.00 C ATOM 575 C LEU A 42 5.547 -2.054 -1.965 1.00 0.00 C ATOM 576 O LEU A 42 5.813 -3.127 -1.424 1.00 0.00 O ATOM 577 CB LEU A 42 3.631 -1.659 -3.524 1.00 0.00 C ATOM 578 CG LEU A 42 2.199 -1.195 -3.793 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.029 -0.808 -5.254 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.205 -2.281 -3.407 1.00 0.00 C ATOM 0 H LEU A 42 3.605 0.458 -2.267 1.00 0.00 H new ATOM 0 HA LEU A 42 3.480 -2.212 -1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.306 -1.067 -4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.724 -2.694 -3.853 1.00 0.00 H new ATOM 0 HG LEU A 42 2.001 -0.315 -3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.004 -0.480 -5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.715 0.003 -5.498 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.246 -1.669 -5.886 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.191 -1.933 -3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.402 -3.179 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.309 -2.509 -2.346 1.00 0.00 H new ATOM 592 N GLU A 43 6.474 -1.254 -2.482 1.00 0.00 N ATOM 593 CA GLU A 43 7.890 -1.601 -2.443 1.00 0.00 C ATOM 594 C GLU A 43 8.290 -2.096 -1.056 1.00 0.00 C ATOM 595 O GLU A 43 8.923 -3.143 -0.917 1.00 0.00 O ATOM 596 CB GLU A 43 8.745 -0.394 -2.832 1.00 0.00 C ATOM 597 CG GLU A 43 8.978 -0.269 -4.328 1.00 0.00 C ATOM 598 CD GLU A 43 10.073 0.722 -4.668 1.00 0.00 C ATOM 599 OE1 GLU A 43 9.895 1.925 -4.383 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.109 0.295 -5.219 1.00 0.00 O ATOM 0 H GLU A 43 6.270 -0.362 -2.932 1.00 0.00 H new ATOM 0 HA GLU A 43 8.061 -2.404 -3.160 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.262 0.514 -2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.709 -0.464 -2.328 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.239 -1.246 -4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.051 0.040 -4.812 1.00 0.00 H new ATOM 607 N TYR A 44 7.918 -1.336 -0.033 1.00 0.00 N ATOM 608 CA TYR A 44 8.240 -1.694 1.343 1.00 0.00 C ATOM 609 C TYR A 44 7.726 -3.092 1.677 1.00 0.00 C ATOM 610 O TYR A 44 8.500 -3.980 2.036 1.00 0.00 O ATOM 611 CB TYR A 44 7.640 -0.674 2.312 1.00 0.00 C ATOM 612 CG TYR A 44 7.696 -1.107 3.760 1.00 0.00 C ATOM 613 CD1 TYR A 44 8.890 -1.073 4.470 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.555 -1.550 4.417 1.00 0.00 C ATOM 615 CE1 TYR A 44 8.946 -1.469 5.792 1.00 0.00 C ATOM 616 CE2 TYR A 44 6.601 -1.946 5.740 1.00 0.00 C ATOM 617 CZ TYR A 44 7.799 -1.905 6.423 1.00 0.00 C ATOM 618 OH TYR A 44 7.850 -2.298 7.740 1.00 0.00 O ATOM 0 H TYR A 44 7.393 -0.467 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 44 9.325 -1.690 1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.170 0.272 2.204 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.601 -0.491 2.036 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.790 -0.731 3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.616 -1.585 3.885 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.883 -1.438 6.329 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.704 -2.286 6.237 1.00 0.00 H new ATOM 0 HH TYR A 44 6.957 -2.575 8.033 1.00 0.00 H new ATOM 628 N ILE A 45 6.416 -3.278 1.555 1.00 0.00 N ATOM 629 CA ILE A 45 5.799 -4.567 1.841 1.00 0.00 C ATOM 630 C ILE A 45 6.546 -5.701 1.148 1.00 0.00 C ATOM 631 O ILE A 45 6.834 -6.732 1.756 1.00 0.00 O ATOM 632 CB ILE A 45 4.323 -4.595 1.400 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.537 -3.489 2.106 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.710 -5.956 1.690 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.325 -3.020 1.332 1.00 0.00 C ATOM 0 H ILE A 45 5.762 -2.553 1.260 1.00 0.00 H new ATOM 0 HA ILE A 45 5.850 -4.708 2.921 1.00 0.00 H new ATOM 0 HB ILE A 45 4.276 -4.419 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.217 -3.850 3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.198 -2.640 2.280 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.667 -5.960 1.373 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.258 -6.725 1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.765 -6.159 2.759 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.816 -2.236 1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.640 -2.629 0.365 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.644 -3.857 1.180 1.00 0.00 H new ATOM 647 N SER A 46 6.860 -5.502 -0.128 1.00 0.00 N ATOM 648 CA SER A 46 7.573 -6.509 -0.906 1.00 0.00 C ATOM 649 C SER A 46 8.972 -6.740 -0.343 1.00 0.00 C ATOM 650 O SER A 46 9.407 -7.880 -0.178 1.00 0.00 O ATOM 651 CB SER A 46 7.665 -6.080 -2.372 1.00 0.00 C ATOM 652 OG SER A 46 8.404 -7.020 -3.132 1.00 0.00 O ATOM 0 H SER A 46 6.632 -4.653 -0.645 1.00 0.00 H new ATOM 0 HA SER A 46 7.016 -7.444 -0.843 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.663 -5.978 -2.788 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.139 -5.101 -2.439 1.00 0.00 H new ATOM 0 HG SER A 46 8.447 -6.724 -4.065 1.00 0.00 H new ATOM 658 N LYS A 47 9.672 -5.650 -0.049 1.00 0.00 N ATOM 659 CA LYS A 47 11.022 -5.731 0.497 1.00 0.00 C ATOM 660 C LYS A 47 11.124 -6.846 1.532 1.00 0.00 C ATOM 661 O LYS A 47 12.113 -7.577 1.575 1.00 0.00 O ATOM 662 CB LYS A 47 11.419 -4.395 1.130 1.00 0.00 C ATOM 663 CG LYS A 47 12.916 -4.139 1.122 1.00 0.00 C ATOM 664 CD LYS A 47 13.229 -2.657 1.237 1.00 0.00 C ATOM 665 CE LYS A 47 13.349 -2.224 2.690 1.00 0.00 C ATOM 666 NZ LYS A 47 14.538 -2.827 3.353 1.00 0.00 N ATOM 0 H LYS A 47 9.327 -4.699 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 47 11.706 -5.956 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.918 -3.587 0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.060 -4.369 2.159 1.00 0.00 H new ATOM 0 HG2 LYS A 47 13.382 -4.675 1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.348 -4.533 0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 47 14.160 -2.439 0.713 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.445 -2.079 0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.417 -1.137 2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 47 12.447 -2.512 3.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 14.814 -2.243 4.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.305 -3.787 3.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.327 -2.873 2.677 1.00 0.00 H new ATOM 680 N MET A 48 10.094 -6.972 2.363 1.00 0.00 N ATOM 681 CA MET A 48 10.068 -8.001 3.396 1.00 0.00 C ATOM 682 C MET A 48 9.657 -9.348 2.811 1.00 0.00 C ATOM 683 O MET A 48 10.275 -10.374 3.096 1.00 0.00 O ATOM 684 CB MET A 48 9.106 -7.603 4.518 1.00 0.00 C ATOM 685 CG MET A 48 8.855 -8.714 5.525 1.00 0.00 C ATOM 686 SD MET A 48 8.489 -8.086 7.175 1.00 0.00 S ATOM 687 CE MET A 48 7.659 -9.499 7.898 1.00 0.00 C ATOM 0 H MET A 48 9.267 -6.375 2.341 1.00 0.00 H new ATOM 0 HA MET A 48 11.074 -8.095 3.806 1.00 0.00 H new ATOM 0 HB2 MET A 48 9.508 -6.735 5.040 1.00 0.00 H new ATOM 0 HB3 MET A 48 8.155 -7.299 4.080 1.00 0.00 H new ATOM 0 HG2 MET A 48 8.023 -9.329 5.182 1.00 0.00 H new ATOM 0 HG3 MET A 48 9.731 -9.361 5.573 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.369 -9.266 8.923 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.769 -9.736 7.315 1.00 0.00 H new ATOM 0 HE3 MET A 48 8.332 -10.356 7.897 1.00 0.00 H new ATOM 697 N SER A 49 8.609 -9.338 1.993 1.00 0.00 N ATOM 698 CA SER A 49 8.113 -10.560 1.372 1.00 0.00 C ATOM 699 C SER A 49 9.258 -11.367 0.768 1.00 0.00 C ATOM 700 O SER A 49 9.886 -10.944 -0.201 1.00 0.00 O ATOM 701 CB SER A 49 7.084 -10.226 0.290 1.00 0.00 C ATOM 702 OG SER A 49 5.905 -9.681 0.858 1.00 0.00 O ATOM 0 H SER A 49 8.087 -8.497 1.745 1.00 0.00 H new ATOM 0 HA SER A 49 7.635 -11.162 2.145 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.513 -9.516 -0.417 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.838 -11.127 -0.272 1.00 0.00 H new ATOM 0 HG SER A 49 6.079 -8.764 1.155 1.00 0.00 H new ATOM 708 N GLY A 50 9.525 -12.532 1.351 1.00 0.00 N ATOM 709 CA GLY A 50 10.594 -13.380 0.858 1.00 0.00 C ATOM 710 C GLY A 50 11.279 -14.153 1.968 1.00 0.00 C ATOM 711 O GLY A 50 10.720 -14.361 3.045 1.00 0.00 O ATOM 0 H GLY A 50 9.020 -12.903 2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 50 10.190 -14.081 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 50 11.330 -12.767 0.339 1.00 0.00 H new ATOM 715 N PRO A 51 12.519 -14.594 1.709 1.00 0.00 N ATOM 716 CA PRO A 51 13.308 -15.356 2.682 1.00 0.00 C ATOM 717 C PRO A 51 13.753 -14.502 3.864 1.00 0.00 C ATOM 718 O PRO A 51 13.929 -15.005 4.974 1.00 0.00 O ATOM 719 CB PRO A 51 14.520 -15.820 1.871 1.00 0.00 C ATOM 720 CG PRO A 51 14.648 -14.819 0.775 1.00 0.00 C ATOM 721 CD PRO A 51 13.247 -14.383 0.447 1.00 0.00 C ATOM 0 HA PRO A 51 12.735 -16.172 3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 51 15.419 -15.851 2.486 1.00 0.00 H new ATOM 0 HB3 PRO A 51 14.370 -16.824 1.475 1.00 0.00 H new ATOM 0 HG2 PRO A 51 15.257 -13.971 1.090 1.00 0.00 H new ATOM 0 HG3 PRO A 51 15.135 -15.255 -0.097 1.00 0.00 H new ATOM 0 HD2 PRO A 51 13.214 -13.339 0.134 1.00 0.00 H new ATOM 0 HD3 PRO A 51 12.822 -14.973 -0.365 1.00 0.00 H new ATOM 729 N SER A 52 13.933 -13.208 3.618 1.00 0.00 N ATOM 730 CA SER A 52 14.361 -12.285 4.662 1.00 0.00 C ATOM 731 C SER A 52 13.173 -11.826 5.503 1.00 0.00 C ATOM 732 O SER A 52 12.033 -12.216 5.250 1.00 0.00 O ATOM 733 CB SER A 52 15.061 -11.073 4.045 1.00 0.00 C ATOM 734 OG SER A 52 14.305 -10.539 2.971 1.00 0.00 O ATOM 0 H SER A 52 13.789 -12.776 2.705 1.00 0.00 H new ATOM 0 HA SER A 52 15.062 -12.810 5.311 1.00 0.00 H new ATOM 0 HB2 SER A 52 15.208 -10.307 4.807 1.00 0.00 H new ATOM 0 HB3 SER A 52 16.050 -11.362 3.689 1.00 0.00 H new ATOM 0 HG SER A 52 14.773 -9.764 2.595 1.00 0.00 H new ATOM 740 N SER A 53 13.450 -10.996 6.504 1.00 0.00 N ATOM 741 CA SER A 53 12.406 -10.487 7.385 1.00 0.00 C ATOM 742 C SER A 53 12.926 -9.329 8.231 1.00 0.00 C ATOM 743 O SER A 53 13.889 -9.477 8.982 1.00 0.00 O ATOM 744 CB SER A 53 11.886 -11.603 8.293 1.00 0.00 C ATOM 745 OG SER A 53 10.675 -11.225 8.924 1.00 0.00 O ATOM 0 H SER A 53 14.388 -10.662 6.725 1.00 0.00 H new ATOM 0 HA SER A 53 11.588 -10.122 6.764 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.727 -12.508 7.707 1.00 0.00 H new ATOM 0 HB3 SER A 53 12.635 -11.840 9.049 1.00 0.00 H new ATOM 0 HG SER A 53 10.363 -11.956 9.497 1.00 0.00 H new ATOM 751 N GLY A 54 12.280 -8.174 8.102 1.00 0.00 N ATOM 752 CA GLY A 54 12.691 -7.006 8.860 1.00 0.00 C ATOM 753 C GLY A 54 11.720 -6.666 9.973 1.00 0.00 C ATOM 754 O GLY A 54 10.768 -7.405 10.222 1.00 0.00 O ATOM 0 H GLY A 54 11.480 -8.026 7.487 1.00 0.00 H new ATOM 0 HA2 GLY A 54 13.679 -7.182 9.285 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.781 -6.153 8.187 1.00 0.00 H new TER 758 GLY A 54