USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=16 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 44 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.0871 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00228 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= -0.0148 USER MOD Single : A 9 ASN : amide:sc= -0.335 K(o=-0.34,f=-5!) USER MOD Single : A 11 GLN : amide:sc= -0.0433 K(o=-0.043,f=-1.4) USER MOD Single : A 12 MET CE :methyl 144:sc= -1.33 (180deg=-3.36!) USER MOD Single : A 14 GLN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 18 ASN : amide:sc= -1.51 K(o=-1.5,f=-3.9!) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -3.6! C(o=-3.6!,f=-12!) USER MOD Single : A 25 MET CE :methyl -157:sc= 0 (180deg=-0.178) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0387 K(o=-0.039,f=-1.4) USER MOD Single : A 33 THR OG1 : rot -74:sc= 1.16 USER MOD Single : A 35 SER OG : rot -80:sc= 0.425 USER MOD Single : A 37 SER OG : rot 12:sc= 0.483 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 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.108 27.201 8.213 1.00 0.00 N ATOM 2 CA GLY A 1 -2.749 25.810 8.420 1.00 0.00 C ATOM 3 C GLY A 1 -3.146 24.929 7.252 1.00 0.00 C ATOM 4 O GLY A 1 -3.640 25.418 6.237 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.267 27.799 8.339 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.479 27.324 7.249 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.836 27.478 8.902 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.673 25.735 8.578 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.231 25.445 9.327 1.00 0.00 H new ATOM 8 N SER A 2 -2.927 23.626 7.395 1.00 0.00 N ATOM 9 CA SER A 2 -3.259 22.675 6.340 1.00 0.00 C ATOM 10 C SER A 2 -4.686 22.158 6.505 1.00 0.00 C ATOM 11 O SER A 2 -5.433 22.047 5.533 1.00 0.00 O ATOM 12 CB SER A 2 -2.276 21.503 6.352 1.00 0.00 C ATOM 13 OG SER A 2 -2.303 20.828 7.598 1.00 0.00 O ATOM 0 H SER A 2 -2.521 23.205 8.231 1.00 0.00 H new ATOM 0 HA SER A 2 -3.185 23.191 5.383 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.526 20.806 5.552 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.268 21.868 6.154 1.00 0.00 H new ATOM 0 HG SER A 2 -1.668 20.082 7.580 1.00 0.00 H new ATOM 19 N SER A 3 -5.056 21.844 7.742 1.00 0.00 N ATOM 20 CA SER A 3 -6.391 21.336 8.035 1.00 0.00 C ATOM 21 C SER A 3 -6.644 20.022 7.303 1.00 0.00 C ATOM 22 O SER A 3 -7.723 19.802 6.754 1.00 0.00 O ATOM 23 CB SER A 3 -7.450 22.366 7.639 1.00 0.00 C ATOM 24 OG SER A 3 -7.330 23.546 8.416 1.00 0.00 O ATOM 0 H SER A 3 -4.450 21.932 8.558 1.00 0.00 H new ATOM 0 HA SER A 3 -6.456 21.153 9.108 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.346 22.611 6.582 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.444 21.939 7.771 1.00 0.00 H new ATOM 0 HG SER A 3 -8.017 24.189 8.142 1.00 0.00 H new ATOM 30 N GLY A 4 -5.640 19.150 7.299 1.00 0.00 N ATOM 31 CA GLY A 4 -5.773 17.869 6.631 1.00 0.00 C ATOM 32 C GLY A 4 -5.760 16.705 7.603 1.00 0.00 C ATOM 33 O GLY A 4 -5.769 16.902 8.818 1.00 0.00 O ATOM 0 H GLY A 4 -4.737 19.308 7.747 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.703 17.854 6.063 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.960 17.750 5.915 1.00 0.00 H new ATOM 37 N SER A 5 -5.740 15.489 7.067 1.00 0.00 N ATOM 38 CA SER A 5 -5.732 14.289 7.895 1.00 0.00 C ATOM 39 C SER A 5 -4.307 13.909 8.287 1.00 0.00 C ATOM 40 O SER A 5 -3.364 14.122 7.525 1.00 0.00 O ATOM 41 CB SER A 5 -6.395 13.127 7.153 1.00 0.00 C ATOM 42 OG SER A 5 -7.788 13.086 7.410 1.00 0.00 O ATOM 0 H SER A 5 -5.729 15.309 6.063 1.00 0.00 H new ATOM 0 HA SER A 5 -6.297 14.501 8.803 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.223 13.230 6.082 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.937 12.187 7.461 1.00 0.00 H new ATOM 0 HG SER A 5 -8.189 12.336 6.923 1.00 0.00 H new ATOM 48 N SER A 6 -4.159 13.345 9.482 1.00 0.00 N ATOM 49 CA SER A 6 -2.850 12.939 9.978 1.00 0.00 C ATOM 50 C SER A 6 -2.578 11.472 9.657 1.00 0.00 C ATOM 51 O SER A 6 -3.504 10.688 9.452 1.00 0.00 O ATOM 52 CB SER A 6 -2.760 13.168 11.488 1.00 0.00 C ATOM 53 OG SER A 6 -1.491 12.785 11.988 1.00 0.00 O ATOM 0 H SER A 6 -4.930 13.159 10.124 1.00 0.00 H new ATOM 0 HA SER A 6 -2.095 13.548 9.480 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.939 14.220 11.711 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.540 12.598 11.992 1.00 0.00 H new ATOM 0 HG SER A 6 -1.459 12.943 12.955 1.00 0.00 H new ATOM 59 N GLY A 7 -1.300 11.109 9.616 1.00 0.00 N ATOM 60 CA GLY A 7 -0.928 9.738 9.319 1.00 0.00 C ATOM 61 C GLY A 7 -0.695 9.508 7.839 1.00 0.00 C ATOM 62 O GLY A 7 0.299 9.971 7.280 1.00 0.00 O ATOM 0 H GLY A 7 -0.516 11.739 9.783 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.023 9.483 9.870 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.713 9.068 9.668 1.00 0.00 H new ATOM 66 N VAL A 8 -1.614 8.788 7.203 1.00 0.00 N ATOM 67 CA VAL A 8 -1.504 8.496 5.779 1.00 0.00 C ATOM 68 C VAL A 8 -2.685 9.073 5.007 1.00 0.00 C ATOM 69 O VAL A 8 -3.540 9.751 5.576 1.00 0.00 O ATOM 70 CB VAL A 8 -1.429 6.979 5.521 1.00 0.00 C ATOM 71 CG1 VAL A 8 -0.022 6.462 5.781 1.00 0.00 C ATOM 72 CG2 VAL A 8 -2.444 6.242 6.381 1.00 0.00 C ATOM 0 H VAL A 8 -2.442 8.397 7.651 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.583 8.963 5.431 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.671 6.793 4.474 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.012 5.389 5.594 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.680 6.968 5.118 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.252 6.658 6.818 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.377 5.172 6.186 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.236 6.433 7.434 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.448 6.593 6.140 1.00 0.00 H new ATOM 82 N ASN A 9 -2.726 8.800 3.707 1.00 0.00 N ATOM 83 CA ASN A 9 -3.803 9.293 2.856 1.00 0.00 C ATOM 84 C ASN A 9 -4.843 8.204 2.609 1.00 0.00 C ATOM 85 O ASN A 9 -4.552 7.014 2.733 1.00 0.00 O ATOM 86 CB ASN A 9 -3.241 9.788 1.522 1.00 0.00 C ATOM 87 CG ASN A 9 -4.198 10.716 0.800 1.00 0.00 C ATOM 88 OD1 ASN A 9 -5.260 11.059 1.321 1.00 0.00 O ATOM 89 ND2 ASN A 9 -3.827 11.127 -0.407 1.00 0.00 N ATOM 0 H ASN A 9 -2.026 8.240 3.220 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.287 10.124 3.370 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.299 10.307 1.698 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -3.019 8.932 0.885 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.431 11.752 -0.941 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.938 10.818 -0.800 1.00 0.00 H new ATOM 96 N ARG A 10 -6.055 8.620 2.258 1.00 0.00 N ATOM 97 CA ARG A 10 -7.139 7.681 1.994 1.00 0.00 C ATOM 98 C ARG A 10 -7.197 7.320 0.512 1.00 0.00 C ATOM 99 O ARG A 10 -7.498 6.183 0.152 1.00 0.00 O ATOM 100 CB ARG A 10 -8.477 8.275 2.438 1.00 0.00 C ATOM 101 CG ARG A 10 -8.784 9.623 1.807 1.00 0.00 C ATOM 102 CD ARG A 10 -10.197 10.081 2.132 1.00 0.00 C ATOM 103 NE ARG A 10 -10.658 11.124 1.219 1.00 0.00 N ATOM 104 CZ ARG A 10 -11.160 10.877 0.015 1.00 0.00 C ATOM 105 NH1 ARG A 10 -11.266 9.628 -0.419 1.00 0.00 N ATOM 106 NH2 ARG A 10 -11.558 11.879 -0.758 1.00 0.00 N ATOM 0 H ARG A 10 -6.311 9.601 2.150 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.946 6.773 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.276 7.576 2.189 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.475 8.383 3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.069 10.364 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.661 9.556 0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.875 9.229 2.081 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.231 10.454 3.156 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.591 12.095 1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.962 8.855 0.173 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.652 9.441 -1.344 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.479 12.841 -0.428 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.943 11.688 -1.683 1.00 0.00 H new ATOM 120 N GLN A 11 -6.906 8.297 -0.341 1.00 0.00 N ATOM 121 CA GLN A 11 -6.927 8.082 -1.783 1.00 0.00 C ATOM 122 C GLN A 11 -5.805 7.141 -2.210 1.00 0.00 C ATOM 123 O GLN A 11 -6.020 6.219 -2.996 1.00 0.00 O ATOM 124 CB GLN A 11 -6.797 9.416 -2.521 1.00 0.00 C ATOM 125 CG GLN A 11 -8.050 10.274 -2.450 1.00 0.00 C ATOM 126 CD GLN A 11 -9.036 9.961 -3.559 1.00 0.00 C ATOM 127 OE1 GLN A 11 -8.851 9.010 -4.319 1.00 0.00 O ATOM 128 NE2 GLN A 11 -10.091 10.761 -3.657 1.00 0.00 N ATOM 0 H GLN A 11 -6.653 9.244 -0.059 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.881 7.622 -2.042 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.960 9.974 -2.101 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.558 9.222 -3.567 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.534 10.124 -1.485 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.769 11.326 -2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.204 11.538 -3.005 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.788 10.599 -4.384 1.00 0.00 H new ATOM 137 N MET A 12 -4.607 7.381 -1.686 1.00 0.00 N ATOM 138 CA MET A 12 -3.452 6.553 -2.012 1.00 0.00 C ATOM 139 C MET A 12 -3.705 5.095 -1.641 1.00 0.00 C ATOM 140 O MET A 12 -3.213 4.181 -2.304 1.00 0.00 O ATOM 141 CB MET A 12 -2.207 7.068 -1.286 1.00 0.00 C ATOM 142 CG MET A 12 -1.734 8.426 -1.780 1.00 0.00 C ATOM 143 SD MET A 12 -0.286 9.023 -0.886 1.00 0.00 S ATOM 144 CE MET A 12 0.829 7.636 -1.081 1.00 0.00 C ATOM 0 H MET A 12 -4.411 8.141 -1.035 1.00 0.00 H new ATOM 0 HA MET A 12 -3.287 6.612 -3.088 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.419 7.132 -0.219 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.400 6.345 -1.408 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.499 8.360 -2.842 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.544 9.148 -1.677 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.849 8.002 -1.193 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.768 6.994 -0.202 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.549 7.066 -1.967 1.00 0.00 H new ATOM 154 N LEU A 13 -4.473 4.885 -0.578 1.00 0.00 N ATOM 155 CA LEU A 13 -4.791 3.538 -0.118 1.00 0.00 C ATOM 156 C LEU A 13 -5.753 2.847 -1.080 1.00 0.00 C ATOM 157 O LEU A 13 -5.501 1.728 -1.527 1.00 0.00 O ATOM 158 CB LEU A 13 -5.401 3.586 1.284 1.00 0.00 C ATOM 159 CG LEU A 13 -5.794 2.240 1.892 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.159 1.803 1.383 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.743 1.185 1.577 1.00 0.00 C ATOM 0 H LEU A 13 -4.887 5.630 -0.018 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.865 2.965 -0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.688 4.069 1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.287 4.220 1.251 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.852 2.355 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.422 0.843 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.906 2.547 1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.128 1.705 0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.039 0.233 2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.653 1.072 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.783 1.493 1.991 1.00 0.00 H new ATOM 173 N GLN A 14 -6.853 3.523 -1.395 1.00 0.00 N ATOM 174 CA GLN A 14 -7.852 2.974 -2.305 1.00 0.00 C ATOM 175 C GLN A 14 -7.212 2.548 -3.622 1.00 0.00 C ATOM 176 O GLN A 14 -7.703 1.643 -4.296 1.00 0.00 O ATOM 177 CB GLN A 14 -8.952 4.003 -2.568 1.00 0.00 C ATOM 178 CG GLN A 14 -10.188 3.416 -3.231 1.00 0.00 C ATOM 179 CD GLN A 14 -11.200 2.901 -2.226 1.00 0.00 C ATOM 180 OE1 GLN A 14 -12.192 3.567 -1.929 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.954 1.708 -1.696 1.00 0.00 N ATOM 0 H GLN A 14 -7.075 4.451 -1.034 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.292 2.095 -1.835 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.241 4.464 -1.623 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.553 4.796 -3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.657 4.177 -3.856 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.890 2.601 -3.891 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -10.119 1.190 -1.971 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.600 1.310 -1.014 1.00 0.00 H new ATOM 190 N GLU A 15 -6.115 3.206 -3.982 1.00 0.00 N ATOM 191 CA GLU A 15 -5.409 2.895 -5.219 1.00 0.00 C ATOM 192 C GLU A 15 -4.498 1.685 -5.037 1.00 0.00 C ATOM 193 O GLU A 15 -4.616 0.690 -5.754 1.00 0.00 O ATOM 194 CB GLU A 15 -4.588 4.100 -5.681 1.00 0.00 C ATOM 195 CG GLU A 15 -3.729 3.820 -6.903 1.00 0.00 C ATOM 196 CD GLU A 15 -4.527 3.245 -8.057 1.00 0.00 C ATOM 197 OE1 GLU A 15 -5.282 4.007 -8.695 1.00 0.00 O ATOM 198 OE2 GLU A 15 -4.395 2.031 -8.322 1.00 0.00 O ATOM 0 H GLU A 15 -5.696 3.958 -3.435 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.152 2.657 -5.980 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.264 4.925 -5.904 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.946 4.426 -4.863 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.248 4.744 -7.224 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.935 3.124 -6.633 1.00 0.00 H new ATOM 205 N LEU A 16 -3.589 1.776 -4.072 1.00 0.00 N ATOM 206 CA LEU A 16 -2.657 0.689 -3.794 1.00 0.00 C ATOM 207 C LEU A 16 -3.404 -0.600 -3.470 1.00 0.00 C ATOM 208 O LEU A 16 -2.931 -1.697 -3.770 1.00 0.00 O ATOM 209 CB LEU A 16 -1.737 1.065 -2.630 1.00 0.00 C ATOM 210 CG LEU A 16 -2.273 0.769 -1.229 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.130 -0.710 -0.905 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.550 1.616 -0.192 1.00 0.00 C ATOM 0 H LEU A 16 -3.478 2.591 -3.469 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.055 0.523 -4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.792 0.537 -2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.518 2.131 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.332 1.025 -1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.517 -0.902 0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.693 -1.297 -1.630 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.078 -0.992 -0.948 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.944 1.392 0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.484 1.391 -0.218 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.703 2.672 -0.414 1.00 0.00 H new ATOM 224 N VAL A 17 -4.576 -0.462 -2.858 1.00 0.00 N ATOM 225 CA VAL A 17 -5.391 -1.615 -2.496 1.00 0.00 C ATOM 226 C VAL A 17 -6.153 -2.150 -3.704 1.00 0.00 C ATOM 227 O VAL A 17 -6.447 -3.341 -3.787 1.00 0.00 O ATOM 228 CB VAL A 17 -6.396 -1.266 -1.383 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.641 -0.619 -1.971 1.00 0.00 C ATOM 230 CG2 VAL A 17 -6.758 -2.508 -0.583 1.00 0.00 C ATOM 0 H VAL A 17 -4.982 0.438 -2.602 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.708 -2.382 -2.131 1.00 0.00 H new ATOM 0 HB VAL A 17 -5.928 -0.550 -0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.340 -0.379 -1.169 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.363 0.295 -2.495 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.114 -1.309 -2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.469 -2.242 0.199 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.206 -3.249 -1.245 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.858 -2.924 -0.129 1.00 0.00 H new ATOM 240 N ASN A 18 -6.468 -1.260 -4.639 1.00 0.00 N ATOM 241 CA ASN A 18 -7.196 -1.642 -5.844 1.00 0.00 C ATOM 242 C ASN A 18 -6.358 -2.576 -6.712 1.00 0.00 C ATOM 243 O ASN A 18 -6.895 -3.372 -7.482 1.00 0.00 O ATOM 244 CB ASN A 18 -7.589 -0.399 -6.644 1.00 0.00 C ATOM 245 CG ASN A 18 -8.941 0.151 -6.231 1.00 0.00 C ATOM 246 OD1 ASN A 18 -9.671 -0.477 -5.464 1.00 0.00 O ATOM 247 ND2 ASN A 18 -9.281 1.329 -6.741 1.00 0.00 N ATOM 0 H ASN A 18 -6.231 -0.269 -4.586 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.100 -2.170 -5.540 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.830 0.371 -6.509 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.609 -0.645 -7.706 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.179 1.749 -6.501 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.644 1.814 -7.373 1.00 0.00 H new ATOM 254 N ALA A 19 -5.040 -2.471 -6.583 1.00 0.00 N ATOM 255 CA ALA A 19 -4.128 -3.308 -7.353 1.00 0.00 C ATOM 256 C ALA A 19 -4.238 -4.770 -6.935 1.00 0.00 C ATOM 257 O ALA A 19 -4.385 -5.657 -7.775 1.00 0.00 O ATOM 258 CB ALA A 19 -2.697 -2.817 -7.191 1.00 0.00 C ATOM 0 H ALA A 19 -4.580 -1.815 -5.953 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.409 -3.236 -8.404 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.027 -3.451 -7.771 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.623 -1.789 -7.547 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.415 -2.858 -6.139 1.00 0.00 H new ATOM 264 N GLY A 20 -4.165 -5.015 -5.630 1.00 0.00 N ATOM 265 CA GLY A 20 -4.257 -6.372 -5.124 1.00 0.00 C ATOM 266 C GLY A 20 -3.654 -6.517 -3.740 1.00 0.00 C ATOM 267 O GLY A 20 -3.070 -7.551 -3.416 1.00 0.00 O ATOM 0 H GLY A 20 -4.044 -4.298 -4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.304 -6.675 -5.095 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.748 -7.048 -5.811 1.00 0.00 H new ATOM 271 N CYS A 21 -3.794 -5.478 -2.924 1.00 0.00 N ATOM 272 CA CYS A 21 -3.256 -5.493 -1.569 1.00 0.00 C ATOM 273 C CYS A 21 -4.377 -5.402 -0.538 1.00 0.00 C ATOM 274 O CYS A 21 -5.495 -4.999 -0.856 1.00 0.00 O ATOM 275 CB CYS A 21 -2.274 -4.337 -1.374 1.00 0.00 C ATOM 276 SG CYS A 21 -1.021 -4.638 -0.105 1.00 0.00 S ATOM 0 H CYS A 21 -4.275 -4.615 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.729 -6.436 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.775 -4.135 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.834 -3.439 -1.111 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.237 -3.605 -0.016 1.00 0.00 H new ATOM 282 N ASP A 22 -4.069 -5.782 0.697 1.00 0.00 N ATOM 283 CA ASP A 22 -5.051 -5.744 1.775 1.00 0.00 C ATOM 284 C ASP A 22 -5.403 -4.305 2.139 1.00 0.00 C ATOM 285 O ASP A 22 -4.672 -3.374 1.803 1.00 0.00 O ATOM 286 CB ASP A 22 -4.516 -6.478 3.006 1.00 0.00 C ATOM 287 CG ASP A 22 -5.626 -7.043 3.871 1.00 0.00 C ATOM 288 OD1 ASP A 22 -6.501 -6.261 4.300 1.00 0.00 O ATOM 289 OD2 ASP A 22 -5.621 -8.267 4.118 1.00 0.00 O ATOM 0 H ASP A 22 -3.148 -6.120 0.977 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.955 -6.243 1.428 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.861 -7.288 2.686 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.910 -5.793 3.599 1.00 0.00 H new ATOM 294 N GLN A 23 -6.528 -4.133 2.826 1.00 0.00 N ATOM 295 CA GLN A 23 -6.978 -2.807 3.233 1.00 0.00 C ATOM 296 C GLN A 23 -6.332 -2.393 4.551 1.00 0.00 C ATOM 297 O GLN A 23 -5.980 -1.230 4.742 1.00 0.00 O ATOM 298 CB GLN A 23 -8.502 -2.781 3.368 1.00 0.00 C ATOM 299 CG GLN A 23 -9.116 -1.422 3.073 1.00 0.00 C ATOM 300 CD GLN A 23 -9.448 -1.238 1.606 1.00 0.00 C ATOM 301 OE1 GLN A 23 -9.069 -0.240 0.992 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.159 -2.202 1.033 1.00 0.00 N ATOM 0 H GLN A 23 -7.144 -4.894 3.112 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.676 -2.097 2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.931 -3.519 2.690 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.774 -3.081 4.380 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -10.023 -1.301 3.665 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.425 -0.640 3.386 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.453 -3.012 1.579 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.411 -2.132 0.047 1.00 0.00 H new ATOM 311 N GLU A 24 -6.180 -3.354 5.457 1.00 0.00 N ATOM 312 CA GLU A 24 -5.577 -3.089 6.758 1.00 0.00 C ATOM 313 C GLU A 24 -4.055 -3.044 6.653 1.00 0.00 C ATOM 314 O GLU A 24 -3.422 -2.075 7.072 1.00 0.00 O ATOM 315 CB GLU A 24 -5.998 -4.158 7.768 1.00 0.00 C ATOM 316 CG GLU A 24 -5.586 -5.566 7.371 1.00 0.00 C ATOM 317 CD GLU A 24 -6.398 -6.632 8.081 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.157 -6.860 9.285 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.275 -7.240 7.431 1.00 0.00 O ATOM 0 H GLU A 24 -6.466 -4.323 5.314 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.929 -2.116 7.102 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.562 -3.921 8.738 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.081 -4.126 7.889 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.701 -5.684 6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.529 -5.709 7.597 1.00 0.00 H new ATOM 326 N MET A 25 -3.475 -4.099 6.092 1.00 0.00 N ATOM 327 CA MET A 25 -2.028 -4.180 5.931 1.00 0.00 C ATOM 328 C MET A 25 -1.501 -2.986 5.142 1.00 0.00 C ATOM 329 O MET A 25 -0.557 -2.319 5.565 1.00 0.00 O ATOM 330 CB MET A 25 -1.644 -5.482 5.226 1.00 0.00 C ATOM 331 CG MET A 25 -0.142 -5.700 5.128 1.00 0.00 C ATOM 332 SD MET A 25 0.302 -7.445 5.038 1.00 0.00 S ATOM 333 CE MET A 25 2.090 -7.342 5.075 1.00 0.00 C ATOM 0 H MET A 25 -3.985 -4.910 5.741 1.00 0.00 H new ATOM 0 HA MET A 25 -1.576 -4.165 6.923 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.090 -6.320 5.761 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.069 -5.481 4.222 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.239 -5.186 4.245 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.344 -5.250 5.994 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.516 -8.241 4.630 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.416 -6.468 4.510 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.428 -7.253 6.107 1.00 0.00 H new ATOM 343 N ALA A 26 -2.117 -2.723 3.994 1.00 0.00 N ATOM 344 CA ALA A 26 -1.710 -1.608 3.148 1.00 0.00 C ATOM 345 C ALA A 26 -1.415 -0.365 3.981 1.00 0.00 C ATOM 346 O ALA A 26 -0.265 0.055 4.101 1.00 0.00 O ATOM 347 CB ALA A 26 -2.786 -1.310 2.114 1.00 0.00 C ATOM 0 H ALA A 26 -2.899 -3.267 3.629 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.793 -1.892 2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.469 -0.475 1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.945 -2.190 1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.716 -1.051 2.621 1.00 0.00 H new ATOM 353 N GLY A 27 -2.463 0.220 4.554 1.00 0.00 N ATOM 354 CA GLY A 27 -2.294 1.410 5.367 1.00 0.00 C ATOM 355 C GLY A 27 -1.001 1.393 6.158 1.00 0.00 C ATOM 356 O GLY A 27 -0.140 2.252 5.970 1.00 0.00 O ATOM 0 H GLY A 27 -3.425 -0.109 4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.312 2.291 4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.135 1.499 6.054 1.00 0.00 H new ATOM 360 N ARG A 28 -0.866 0.415 7.048 1.00 0.00 N ATOM 361 CA ARG A 28 0.329 0.292 7.873 1.00 0.00 C ATOM 362 C ARG A 28 1.575 0.695 7.088 1.00 0.00 C ATOM 363 O ARG A 28 2.367 1.520 7.542 1.00 0.00 O ATOM 364 CB ARG A 28 0.477 -1.142 8.384 1.00 0.00 C ATOM 365 CG ARG A 28 -0.393 -1.451 9.591 1.00 0.00 C ATOM 366 CD ARG A 28 -0.389 -2.937 9.915 1.00 0.00 C ATOM 367 NE ARG A 28 0.771 -3.319 10.717 1.00 0.00 N ATOM 368 CZ ARG A 28 0.819 -4.417 11.463 1.00 0.00 C ATOM 369 NH1 ARG A 28 -0.222 -5.237 11.509 1.00 0.00 N ATOM 370 NH2 ARG A 28 1.910 -4.696 12.165 1.00 0.00 N ATOM 0 H ARG A 28 -1.570 -0.304 7.216 1.00 0.00 H new ATOM 0 HA ARG A 28 0.223 0.964 8.724 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.226 -1.833 7.579 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.520 -1.320 8.644 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.034 -0.889 10.453 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.414 -1.122 9.399 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.302 -3.193 10.453 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.394 -3.510 8.988 1.00 0.00 H new ATOM 0 HE ARG A 28 1.589 -2.709 10.703 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.062 -5.025 10.971 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.183 -6.080 12.083 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.712 -4.067 12.132 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.946 -5.539 12.738 1.00 0.00 H new ATOM 384 N ALA A 29 1.741 0.105 5.909 1.00 0.00 N ATOM 385 CA ALA A 29 2.888 0.404 5.061 1.00 0.00 C ATOM 386 C ALA A 29 2.914 1.877 4.669 1.00 0.00 C ATOM 387 O ALA A 29 3.950 2.537 4.762 1.00 0.00 O ATOM 388 CB ALA A 29 2.869 -0.474 3.818 1.00 0.00 C ATOM 0 H ALA A 29 1.096 -0.583 5.520 1.00 0.00 H new ATOM 0 HA ALA A 29 3.793 0.191 5.630 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.731 -0.240 3.194 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.908 -1.523 4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.954 -0.289 3.256 1.00 0.00 H new ATOM 394 N LEU A 30 1.768 2.388 4.232 1.00 0.00 N ATOM 395 CA LEU A 30 1.659 3.785 3.825 1.00 0.00 C ATOM 396 C LEU A 30 2.143 4.714 4.934 1.00 0.00 C ATOM 397 O LEU A 30 2.694 5.782 4.668 1.00 0.00 O ATOM 398 CB LEU A 30 0.212 4.119 3.460 1.00 0.00 C ATOM 399 CG LEU A 30 -0.253 3.665 2.076 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.765 3.773 1.958 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.428 4.486 0.990 1.00 0.00 C ATOM 0 H LEU A 30 0.901 1.856 4.150 1.00 0.00 H new ATOM 0 HA LEU A 30 2.291 3.933 2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.443 3.670 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.081 5.199 3.529 1.00 0.00 H new ATOM 0 HG LEU A 30 0.027 2.620 1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.077 3.446 0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.235 3.142 2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.069 4.809 2.110 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.086 4.150 0.011 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.178 5.539 1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.508 4.358 1.060 1.00 0.00 H new ATOM 413 N LYS A 31 1.936 4.299 6.179 1.00 0.00 N ATOM 414 CA LYS A 31 2.353 5.091 7.330 1.00 0.00 C ATOM 415 C LYS A 31 3.831 4.870 7.635 1.00 0.00 C ATOM 416 O LYS A 31 4.624 5.811 7.619 1.00 0.00 O ATOM 417 CB LYS A 31 1.510 4.732 8.555 1.00 0.00 C ATOM 418 CG LYS A 31 1.359 5.874 9.545 1.00 0.00 C ATOM 419 CD LYS A 31 0.041 5.790 10.298 1.00 0.00 C ATOM 420 CE LYS A 31 0.049 4.653 11.308 1.00 0.00 C ATOM 421 NZ LYS A 31 -0.870 4.920 12.450 1.00 0.00 N ATOM 0 H LYS A 31 1.481 3.417 6.417 1.00 0.00 H new ATOM 0 HA LYS A 31 2.203 6.143 7.089 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.521 4.415 8.225 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.965 3.881 9.062 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.186 5.853 10.255 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.417 6.825 9.016 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.147 6.733 10.811 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.775 5.644 9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.244 3.727 10.814 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.062 4.507 11.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.836 4.122 13.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.575 5.790 12.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.841 5.034 12.095 1.00 0.00 H new ATOM 435 N GLN A 32 4.194 3.621 7.910 1.00 0.00 N ATOM 436 CA GLN A 32 5.577 3.278 8.218 1.00 0.00 C ATOM 437 C GLN A 32 6.539 4.006 7.285 1.00 0.00 C ATOM 438 O GLN A 32 7.421 4.739 7.733 1.00 0.00 O ATOM 439 CB GLN A 32 5.787 1.767 8.108 1.00 0.00 C ATOM 440 CG GLN A 32 7.030 1.271 8.828 1.00 0.00 C ATOM 441 CD GLN A 32 6.859 1.242 10.334 1.00 0.00 C ATOM 442 OE1 GLN A 32 5.745 1.356 10.847 1.00 0.00 O ATOM 443 NE2 GLN A 32 7.965 1.090 11.053 1.00 0.00 N ATOM 0 H GLN A 32 3.550 2.830 7.926 1.00 0.00 H new ATOM 0 HA GLN A 32 5.783 3.593 9.241 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.914 1.257 8.515 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.854 1.494 7.055 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.275 0.269 8.475 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.873 1.913 8.574 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.868 0.999 10.587 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.912 1.064 12.071 1.00 0.00 H new ATOM 452 N THR A 33 6.364 3.799 5.983 1.00 0.00 N ATOM 453 CA THR A 33 7.217 4.434 4.986 1.00 0.00 C ATOM 454 C THR A 33 6.794 5.877 4.740 1.00 0.00 C ATOM 455 O THR A 33 7.632 6.772 4.643 1.00 0.00 O ATOM 456 CB THR A 33 7.187 3.667 3.651 1.00 0.00 C ATOM 457 OG1 THR A 33 5.838 3.545 3.186 1.00 0.00 O ATOM 458 CG2 THR A 33 7.801 2.284 3.807 1.00 0.00 C ATOM 0 H THR A 33 5.639 3.196 5.595 1.00 0.00 H new ATOM 0 HA THR A 33 8.232 4.419 5.382 1.00 0.00 H new ATOM 0 HB THR A 33 7.773 4.228 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.366 2.876 3.725 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.768 1.761 2.851 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.837 2.380 4.133 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.238 1.718 4.549 1.00 0.00 H new ATOM 466 N GLY A 34 5.486 6.098 4.640 1.00 0.00 N ATOM 467 CA GLY A 34 4.975 7.435 4.406 1.00 0.00 C ATOM 468 C GLY A 34 4.123 7.520 3.156 1.00 0.00 C ATOM 469 O GLY A 34 4.437 6.901 2.139 1.00 0.00 O ATOM 0 H GLY A 34 4.772 5.374 4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.385 7.751 5.266 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.810 8.130 4.320 1.00 0.00 H new ATOM 473 N SER A 35 3.040 8.287 3.230 1.00 0.00 N ATOM 474 CA SER A 35 2.136 8.446 2.097 1.00 0.00 C ATOM 475 C SER A 35 2.738 9.378 1.049 1.00 0.00 C ATOM 476 O SER A 35 2.170 10.423 0.732 1.00 0.00 O ATOM 477 CB SER A 35 0.786 8.992 2.566 1.00 0.00 C ATOM 478 OG SER A 35 -0.090 7.940 2.931 1.00 0.00 O ATOM 0 H SER A 35 2.767 8.808 4.063 1.00 0.00 H new ATOM 0 HA SER A 35 1.985 7.466 1.644 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.935 9.657 3.417 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.335 9.586 1.772 1.00 0.00 H new ATOM 0 HG SER A 35 -0.492 7.554 2.125 1.00 0.00 H new ATOM 484 N ARG A 36 3.892 8.991 0.515 1.00 0.00 N ATOM 485 CA ARG A 36 4.572 9.791 -0.496 1.00 0.00 C ATOM 486 C ARG A 36 4.289 9.254 -1.896 1.00 0.00 C ATOM 487 O ARG A 36 4.037 10.019 -2.826 1.00 0.00 O ATOM 488 CB ARG A 36 6.080 9.803 -0.238 1.00 0.00 C ATOM 489 CG ARG A 36 6.724 8.430 -0.329 1.00 0.00 C ATOM 490 CD ARG A 36 8.154 8.450 0.188 1.00 0.00 C ATOM 491 NE ARG A 36 9.078 9.034 -0.781 1.00 0.00 N ATOM 492 CZ ARG A 36 10.386 8.802 -0.781 1.00 0.00 C ATOM 493 NH1 ARG A 36 10.921 8.002 0.131 1.00 0.00 N ATOM 494 NH2 ARG A 36 11.162 9.370 -1.696 1.00 0.00 N ATOM 0 H ARG A 36 4.375 8.128 0.766 1.00 0.00 H new ATOM 0 HA ARG A 36 4.191 10.810 -0.433 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.558 10.468 -0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.267 10.218 0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.138 7.713 0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.715 8.091 -1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.196 9.019 1.117 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.469 7.433 0.422 1.00 0.00 H new ATOM 0 HE ARG A 36 8.698 9.654 -1.497 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.328 7.563 0.835 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.926 7.826 0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.754 9.985 -2.400 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.166 9.191 -1.695 1.00 0.00 H new ATOM 508 N SER A 37 4.334 7.933 -2.037 1.00 0.00 N ATOM 509 CA SER A 37 4.087 7.293 -3.324 1.00 0.00 C ATOM 510 C SER A 37 3.575 5.868 -3.133 1.00 0.00 C ATOM 511 O SER A 37 3.975 5.174 -2.198 1.00 0.00 O ATOM 512 CB SER A 37 5.366 7.279 -4.164 1.00 0.00 C ATOM 513 OG SER A 37 5.640 8.563 -4.697 1.00 0.00 O ATOM 0 H SER A 37 4.539 7.285 -1.276 1.00 0.00 H new ATOM 0 HA SER A 37 3.323 7.868 -3.847 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.204 6.950 -3.550 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.264 6.559 -4.976 1.00 0.00 H new ATOM 0 HG SER A 37 5.066 9.227 -4.261 1.00 0.00 H new ATOM 519 N ILE A 38 2.689 5.440 -4.025 1.00 0.00 N ATOM 520 CA ILE A 38 2.123 4.099 -3.956 1.00 0.00 C ATOM 521 C ILE A 38 3.218 3.038 -3.977 1.00 0.00 C ATOM 522 O ILE A 38 3.169 2.067 -3.223 1.00 0.00 O ATOM 523 CB ILE A 38 1.149 3.838 -5.121 1.00 0.00 C ATOM 524 CG1 ILE A 38 0.015 4.865 -5.105 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.593 2.424 -5.039 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.813 4.832 -3.840 1.00 0.00 C ATOM 0 H ILE A 38 2.347 6.003 -4.804 1.00 0.00 H new ATOM 0 HA ILE A 38 1.577 4.036 -3.015 1.00 0.00 H new ATOM 0 HB ILE A 38 1.692 3.940 -6.060 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.437 5.862 -5.227 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.637 4.688 -5.961 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.093 2.254 -5.868 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.412 1.707 -5.094 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.061 2.296 -4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.598 5.586 -3.899 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.265 3.847 -3.726 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.174 5.039 -2.981 1.00 0.00 H new ATOM 538 N GLU A 39 4.207 3.233 -4.844 1.00 0.00 N ATOM 539 CA GLU A 39 5.315 2.292 -4.962 1.00 0.00 C ATOM 540 C GLU A 39 6.005 2.093 -3.615 1.00 0.00 C ATOM 541 O GLU A 39 6.043 0.984 -3.084 1.00 0.00 O ATOM 542 CB GLU A 39 6.327 2.789 -5.997 1.00 0.00 C ATOM 543 CG GLU A 39 5.745 2.942 -7.392 1.00 0.00 C ATOM 544 CD GLU A 39 6.810 3.177 -8.446 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.873 2.527 -8.371 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.579 4.011 -9.346 1.00 0.00 O ATOM 0 H GLU A 39 4.264 4.033 -5.474 1.00 0.00 H new ATOM 0 HA GLU A 39 4.912 1.334 -5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.725 3.750 -5.671 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.165 2.093 -6.036 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.179 2.046 -7.646 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.042 3.775 -7.399 1.00 0.00 H new ATOM 553 N ALA A 40 6.549 3.176 -3.070 1.00 0.00 N ATOM 554 CA ALA A 40 7.236 3.122 -1.786 1.00 0.00 C ATOM 555 C ALA A 40 6.566 2.124 -0.846 1.00 0.00 C ATOM 556 O ALA A 40 7.169 1.128 -0.451 1.00 0.00 O ATOM 557 CB ALA A 40 7.276 4.503 -1.150 1.00 0.00 C ATOM 0 H ALA A 40 6.527 4.102 -3.498 1.00 0.00 H new ATOM 0 HA ALA A 40 8.258 2.786 -1.963 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.792 4.447 -0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.806 5.191 -1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.258 4.861 -0.994 1.00 0.00 H new ATOM 563 N ALA A 41 5.315 2.400 -0.493 1.00 0.00 N ATOM 564 CA ALA A 41 4.563 1.526 0.399 1.00 0.00 C ATOM 565 C ALA A 41 4.735 0.063 0.007 1.00 0.00 C ATOM 566 O ALA A 41 5.068 -0.779 0.842 1.00 0.00 O ATOM 567 CB ALA A 41 3.089 1.907 0.392 1.00 0.00 C ATOM 0 H ALA A 41 4.801 3.222 -0.811 1.00 0.00 H new ATOM 0 HA ALA A 41 4.955 1.653 1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.539 1.246 1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.978 2.938 0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.693 1.810 -0.619 1.00 0.00 H new ATOM 573 N LEU A 42 4.506 -0.234 -1.267 1.00 0.00 N ATOM 574 CA LEU A 42 4.635 -1.598 -1.770 1.00 0.00 C ATOM 575 C LEU A 42 6.049 -2.127 -1.551 1.00 0.00 C ATOM 576 O LEU A 42 6.236 -3.231 -1.042 1.00 0.00 O ATOM 577 CB LEU A 42 4.283 -1.649 -3.258 1.00 0.00 C ATOM 578 CG LEU A 42 2.792 -1.630 -3.596 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.587 -1.528 -5.100 1.00 0.00 C ATOM 580 CD2 LEU A 42 2.104 -2.870 -3.045 1.00 0.00 C ATOM 0 H LEU A 42 4.230 0.451 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 42 3.941 -2.231 -1.217 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.758 -0.802 -3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.720 -2.552 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 42 2.344 -0.753 -3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.520 -1.516 -5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.045 -0.610 -5.468 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.049 -2.385 -5.589 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.044 -2.839 -3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.554 -3.761 -3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.220 -2.900 -1.962 1.00 0.00 H new ATOM 592 N GLU A 43 7.040 -1.330 -1.938 1.00 0.00 N ATOM 593 CA GLU A 43 8.437 -1.719 -1.783 1.00 0.00 C ATOM 594 C GLU A 43 8.704 -2.234 -0.372 1.00 0.00 C ATOM 595 O GLU A 43 9.071 -3.394 -0.182 1.00 0.00 O ATOM 596 CB GLU A 43 9.356 -0.534 -2.088 1.00 0.00 C ATOM 597 CG GLU A 43 9.310 -0.086 -3.539 1.00 0.00 C ATOM 598 CD GLU A 43 10.458 0.836 -3.902 1.00 0.00 C ATOM 599 OE1 GLU A 43 10.848 1.662 -3.050 1.00 0.00 O ATOM 600 OE2 GLU A 43 10.967 0.730 -5.037 1.00 0.00 O ATOM 0 H GLU A 43 6.902 -0.412 -2.361 1.00 0.00 H new ATOM 0 HA GLU A 43 8.645 -2.522 -2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.078 0.304 -1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.381 -0.804 -1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.334 -0.962 -4.187 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.366 0.424 -3.728 1.00 0.00 H new ATOM 607 N TYR A 44 8.518 -1.364 0.614 1.00 0.00 N ATOM 608 CA TYR A 44 8.742 -1.729 2.008 1.00 0.00 C ATOM 609 C TYR A 44 8.188 -3.120 2.303 1.00 0.00 C ATOM 610 O TYR A 44 8.898 -3.988 2.811 1.00 0.00 O ATOM 611 CB TYR A 44 8.092 -0.702 2.937 1.00 0.00 C ATOM 612 CG TYR A 44 7.961 -1.176 4.367 1.00 0.00 C ATOM 613 CD1 TYR A 44 9.060 -1.669 5.059 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.739 -1.129 5.025 1.00 0.00 C ATOM 615 CE1 TYR A 44 8.944 -2.104 6.366 1.00 0.00 C ATOM 616 CE2 TYR A 44 6.614 -1.560 6.332 1.00 0.00 C ATOM 617 CZ TYR A 44 7.720 -2.047 6.998 1.00 0.00 C ATOM 618 OH TYR A 44 7.601 -2.478 8.299 1.00 0.00 O ATOM 0 H TYR A 44 8.213 -0.401 0.474 1.00 0.00 H new ATOM 0 HA TYR A 44 9.817 -1.741 2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.681 0.215 2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 44 7.103 -0.453 2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.021 -1.713 4.568 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.871 -0.749 4.506 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.808 -2.487 6.889 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.656 -1.516 6.829 1.00 0.00 H new ATOM 0 HH TYR A 44 6.673 -2.370 8.596 1.00 0.00 H new ATOM 628 N ILE A 45 6.915 -3.323 1.980 1.00 0.00 N ATOM 629 CA ILE A 45 6.265 -4.608 2.208 1.00 0.00 C ATOM 630 C ILE A 45 7.026 -5.738 1.522 1.00 0.00 C ATOM 631 O ILE A 45 7.323 -6.762 2.137 1.00 0.00 O ATOM 632 CB ILE A 45 4.811 -4.601 1.700 1.00 0.00 C ATOM 633 CG1 ILE A 45 4.010 -3.498 2.395 1.00 0.00 C ATOM 634 CG2 ILE A 45 4.164 -5.958 1.931 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.705 -3.171 1.703 1.00 0.00 C ATOM 0 H ILE A 45 6.313 -2.614 1.560 1.00 0.00 H new ATOM 0 HA ILE A 45 6.264 -4.775 3.285 1.00 0.00 H new ATOM 0 HB ILE A 45 4.817 -4.400 0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.802 -3.803 3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.620 -2.596 2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.137 -5.938 1.567 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.724 -6.724 1.395 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.167 -6.186 2.997 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.191 -2.381 2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.907 -2.835 0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.076 -4.061 1.673 1.00 0.00 H new ATOM 647 N SER A 46 7.339 -5.543 0.246 1.00 0.00 N ATOM 648 CA SER A 46 8.064 -6.547 -0.525 1.00 0.00 C ATOM 649 C SER A 46 9.330 -6.984 0.207 1.00 0.00 C ATOM 650 O SER A 46 9.595 -8.177 0.356 1.00 0.00 O ATOM 651 CB SER A 46 8.424 -5.998 -1.907 1.00 0.00 C ATOM 652 OG SER A 46 8.797 -7.042 -2.789 1.00 0.00 O ATOM 0 H SER A 46 7.102 -4.700 -0.276 1.00 0.00 H new ATOM 0 HA SER A 46 7.416 -7.415 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.573 -5.456 -2.319 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.243 -5.284 -1.816 1.00 0.00 H new ATOM 0 HG SER A 46 9.021 -6.665 -3.666 1.00 0.00 H new ATOM 658 N LYS A 47 10.109 -6.008 0.661 1.00 0.00 N ATOM 659 CA LYS A 47 11.347 -6.288 1.379 1.00 0.00 C ATOM 660 C LYS A 47 11.133 -7.370 2.433 1.00 0.00 C ATOM 661 O LYS A 47 11.850 -8.369 2.465 1.00 0.00 O ATOM 662 CB LYS A 47 11.877 -5.014 2.040 1.00 0.00 C ATOM 663 CG LYS A 47 12.078 -3.863 1.070 1.00 0.00 C ATOM 664 CD LYS A 47 13.173 -4.168 0.062 1.00 0.00 C ATOM 665 CE LYS A 47 12.615 -4.847 -1.179 1.00 0.00 C ATOM 666 NZ LYS A 47 12.215 -3.859 -2.219 1.00 0.00 N ATOM 0 H LYS A 47 9.905 -5.015 0.544 1.00 0.00 H new ATOM 0 HA LYS A 47 12.081 -6.648 0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.182 -4.703 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 47 12.826 -5.236 2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.144 -3.662 0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.333 -2.960 1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.675 -3.243 -0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.924 -4.810 0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.364 -5.524 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 47 11.753 -5.454 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 11.840 -4.361 -3.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 11.482 -3.229 -1.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 13.043 -3.296 -2.500 1.00 0.00 H new ATOM 680 N MET A 48 10.140 -7.163 3.292 1.00 0.00 N ATOM 681 CA MET A 48 9.830 -8.123 4.346 1.00 0.00 C ATOM 682 C MET A 48 9.264 -9.411 3.758 1.00 0.00 C ATOM 683 O MET A 48 9.836 -10.487 3.931 1.00 0.00 O ATOM 684 CB MET A 48 8.833 -7.519 5.337 1.00 0.00 C ATOM 685 CG MET A 48 8.976 -8.062 6.749 1.00 0.00 C ATOM 686 SD MET A 48 7.538 -7.709 7.778 1.00 0.00 S ATOM 687 CE MET A 48 8.240 -6.557 8.957 1.00 0.00 C ATOM 0 H MET A 48 9.537 -6.340 3.279 1.00 0.00 H new ATOM 0 HA MET A 48 10.755 -8.361 4.871 1.00 0.00 H new ATOM 0 HB2 MET A 48 8.964 -6.437 5.358 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.820 -7.711 4.983 1.00 0.00 H new ATOM 0 HG2 MET A 48 9.131 -9.140 6.706 1.00 0.00 H new ATOM 0 HG3 MET A 48 9.864 -7.631 7.212 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.471 -6.245 9.663 1.00 0.00 H new ATOM 0 HE2 MET A 48 9.054 -7.040 9.497 1.00 0.00 H new ATOM 0 HE3 MET A 48 8.623 -5.684 8.429 1.00 0.00 H new ATOM 697 N SER A 49 8.137 -9.294 3.062 1.00 0.00 N ATOM 698 CA SER A 49 7.492 -10.451 2.453 1.00 0.00 C ATOM 699 C SER A 49 7.623 -10.408 0.933 1.00 0.00 C ATOM 700 O SER A 49 6.796 -9.812 0.244 1.00 0.00 O ATOM 701 CB SER A 49 6.015 -10.505 2.847 1.00 0.00 C ATOM 702 OG SER A 49 5.387 -11.660 2.319 1.00 0.00 O ATOM 0 H SER A 49 7.652 -8.410 2.906 1.00 0.00 H new ATOM 0 HA SER A 49 7.991 -11.348 2.819 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.925 -10.503 3.933 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.506 -9.612 2.484 1.00 0.00 H new ATOM 0 HG SER A 49 4.444 -11.671 2.587 1.00 0.00 H new ATOM 708 N GLY A 50 8.669 -11.045 0.417 1.00 0.00 N ATOM 709 CA GLY A 50 8.891 -11.068 -1.017 1.00 0.00 C ATOM 710 C GLY A 50 9.105 -12.471 -1.549 1.00 0.00 C ATOM 711 O GLY A 50 10.235 -12.924 -1.728 1.00 0.00 O ATOM 0 H GLY A 50 9.367 -11.546 0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.035 -10.618 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 50 9.760 -10.456 -1.257 1.00 0.00 H new ATOM 715 N PRO A 51 7.999 -13.185 -1.809 1.00 0.00 N ATOM 716 CA PRO A 51 8.045 -14.556 -2.326 1.00 0.00 C ATOM 717 C PRO A 51 8.541 -14.616 -3.766 1.00 0.00 C ATOM 718 O PRO A 51 7.844 -14.198 -4.691 1.00 0.00 O ATOM 719 CB PRO A 51 6.587 -15.015 -2.243 1.00 0.00 C ATOM 720 CG PRO A 51 5.790 -13.758 -2.305 1.00 0.00 C ATOM 721 CD PRO A 51 6.619 -12.708 -1.619 1.00 0.00 C ATOM 0 HA PRO A 51 8.736 -15.182 -1.761 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.335 -15.684 -3.066 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.396 -15.560 -1.319 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.582 -13.478 -3.338 1.00 0.00 H new ATOM 0 HG3 PRO A 51 4.828 -13.881 -1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.469 -11.724 -2.063 1.00 0.00 H new ATOM 0 HD3 PRO A 51 6.365 -12.623 -0.562 1.00 0.00 H new ATOM 729 N SER A 52 9.750 -15.138 -3.950 1.00 0.00 N ATOM 730 CA SER A 52 10.341 -15.250 -5.278 1.00 0.00 C ATOM 731 C SER A 52 10.816 -16.675 -5.543 1.00 0.00 C ATOM 732 O SER A 52 11.941 -17.040 -5.203 1.00 0.00 O ATOM 733 CB SER A 52 11.511 -14.275 -5.422 1.00 0.00 C ATOM 734 OG SER A 52 12.019 -14.281 -6.745 1.00 0.00 O ATOM 0 H SER A 52 10.339 -15.490 -3.195 1.00 0.00 H new ATOM 0 HA SER A 52 9.575 -14.999 -6.012 1.00 0.00 H new ATOM 0 HB2 SER A 52 11.185 -13.269 -5.159 1.00 0.00 H new ATOM 0 HB3 SER A 52 12.303 -14.546 -4.724 1.00 0.00 H new ATOM 0 HG SER A 52 12.765 -13.649 -6.812 1.00 0.00 H new ATOM 740 N SER A 53 9.949 -17.477 -6.153 1.00 0.00 N ATOM 741 CA SER A 53 10.277 -18.865 -6.461 1.00 0.00 C ATOM 742 C SER A 53 10.249 -19.108 -7.967 1.00 0.00 C ATOM 743 O SER A 53 9.909 -18.217 -8.745 1.00 0.00 O ATOM 744 CB SER A 53 9.297 -19.810 -5.762 1.00 0.00 C ATOM 745 OG SER A 53 7.978 -19.625 -6.245 1.00 0.00 O ATOM 0 H SER A 53 9.014 -17.190 -6.444 1.00 0.00 H new ATOM 0 HA SER A 53 11.285 -19.064 -6.097 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.605 -20.843 -5.923 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.322 -19.634 -4.687 1.00 0.00 H new ATOM 0 HG SER A 53 7.371 -20.241 -5.784 1.00 0.00 H new ATOM 751 N GLY A 54 10.609 -20.322 -8.371 1.00 0.00 N ATOM 752 CA GLY A 54 10.619 -20.662 -9.782 1.00 0.00 C ATOM 753 C GLY A 54 9.232 -20.961 -10.316 1.00 0.00 C ATOM 754 O GLY A 54 8.578 -20.088 -10.886 1.00 0.00 O ATOM 0 H GLY A 54 10.894 -21.076 -7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.053 -19.838 -10.348 1.00 0.00 H new ATOM 0 HA3 GLY A 54 11.260 -21.529 -9.939 1.00 0.00 H new TER 758 GLY A 54