USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=17 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 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 44:sc= 0.48 USER MOD Single : A 5 SER OG : rot -62:sc= 0.196 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0674 F(o=-1.3,f=-0.067) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 151:sc= -3.21! (180deg=-4.49!) USER MOD Single : A 14 GLN : amide:sc= -0.0353 X(o=-0.035,f=-0.036) USER MOD Single : A 18 ASN : amide:sc= -0.19 X(o=-0.19,f=0.22) USER MOD Single : A 21 CYS SG : rot 69:sc= -1.59 USER MOD Single : A 23 GLN : amide:sc= -2.65 K(o=-2.6,f=-7!) 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= -0.209 X(o=-0.21,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 57:sc= 1.13 USER MOD Single : A 37 SER OG : rot 180:sc= 0.158 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+ -179:sc= 0 (180deg=-0.000812) USER MOD Single : A 48 MET CE :methyl -164:sc= -0.0166 (180deg=-0.35) 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= -0.104 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.543 22.797 11.418 1.00 0.00 N ATOM 2 CA GLY A 1 -10.137 22.504 11.209 1.00 0.00 C ATOM 3 C GLY A 1 -9.777 22.409 9.740 1.00 0.00 C ATOM 4 O GLY A 1 -9.755 21.319 9.168 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.738 22.852 12.438 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.778 23.706 10.971 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.121 22.043 10.995 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.533 23.281 11.678 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.887 21.565 11.703 1.00 0.00 H new ATOM 8 N SER A 2 -9.496 23.554 9.126 1.00 0.00 N ATOM 9 CA SER A 2 -9.140 23.597 7.713 1.00 0.00 C ATOM 10 C SER A 2 -8.009 22.620 7.407 1.00 0.00 C ATOM 11 O SER A 2 -8.155 21.723 6.577 1.00 0.00 O ATOM 12 CB SER A 2 -8.727 25.014 7.311 1.00 0.00 C ATOM 13 OG SER A 2 -9.845 25.886 7.297 1.00 0.00 O ATOM 0 H SER A 2 -9.508 24.465 9.585 1.00 0.00 H new ATOM 0 HA SER A 2 -10.016 23.304 7.135 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.978 25.389 8.008 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.264 24.995 6.324 1.00 0.00 H new ATOM 0 HG SER A 2 -9.555 26.786 7.039 1.00 0.00 H new ATOM 19 N SER A 3 -6.880 22.800 8.086 1.00 0.00 N ATOM 20 CA SER A 3 -5.721 21.938 7.886 1.00 0.00 C ATOM 21 C SER A 3 -6.018 20.514 8.346 1.00 0.00 C ATOM 22 O SER A 3 -6.022 20.225 9.542 1.00 0.00 O ATOM 23 CB SER A 3 -4.512 22.490 8.642 1.00 0.00 C ATOM 24 OG SER A 3 -4.818 22.701 10.010 1.00 0.00 O ATOM 0 H SER A 3 -6.744 23.535 8.780 1.00 0.00 H new ATOM 0 HA SER A 3 -5.494 21.917 6.820 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.677 21.795 8.556 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.193 23.429 8.189 1.00 0.00 H new ATOM 0 HG SER A 3 -5.324 21.935 10.354 1.00 0.00 H new ATOM 30 N GLY A 4 -6.266 19.628 7.387 1.00 0.00 N ATOM 31 CA GLY A 4 -6.560 18.244 7.713 1.00 0.00 C ATOM 32 C GLY A 4 -5.344 17.498 8.225 1.00 0.00 C ATOM 33 O GLY A 4 -4.946 17.663 9.378 1.00 0.00 O ATOM 0 H GLY A 4 -6.269 19.843 6.390 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.347 18.211 8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.946 17.739 6.827 1.00 0.00 H new ATOM 37 N SER A 5 -4.753 16.673 7.367 1.00 0.00 N ATOM 38 CA SER A 5 -3.578 15.894 7.740 1.00 0.00 C ATOM 39 C SER A 5 -3.874 15.009 8.947 1.00 0.00 C ATOM 40 O SER A 5 -3.045 14.869 9.846 1.00 0.00 O ATOM 41 CB SER A 5 -2.402 16.822 8.050 1.00 0.00 C ATOM 42 OG SER A 5 -1.184 16.100 8.110 1.00 0.00 O ATOM 0 H SER A 5 -5.069 16.527 6.408 1.00 0.00 H new ATOM 0 HA SER A 5 -3.314 15.254 6.898 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.333 17.595 7.284 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.575 17.329 8.999 1.00 0.00 H new ATOM 0 HG SER A 5 -1.228 15.444 8.837 1.00 0.00 H new ATOM 48 N SER A 6 -5.063 14.415 8.959 1.00 0.00 N ATOM 49 CA SER A 6 -5.472 13.546 10.057 1.00 0.00 C ATOM 50 C SER A 6 -4.509 12.373 10.209 1.00 0.00 C ATOM 51 O SER A 6 -4.021 12.093 11.303 1.00 0.00 O ATOM 52 CB SER A 6 -6.892 13.028 9.823 1.00 0.00 C ATOM 53 OG SER A 6 -7.834 14.086 9.863 1.00 0.00 O ATOM 0 H SER A 6 -5.760 14.519 8.221 1.00 0.00 H new ATOM 0 HA SER A 6 -5.453 14.130 10.977 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.945 12.526 8.857 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.141 12.286 10.582 1.00 0.00 H new ATOM 0 HG SER A 6 -8.734 13.729 9.709 1.00 0.00 H new ATOM 59 N GLY A 7 -4.241 11.688 9.101 1.00 0.00 N ATOM 60 CA GLY A 7 -3.337 10.552 9.131 1.00 0.00 C ATOM 61 C GLY A 7 -3.046 10.007 7.748 1.00 0.00 C ATOM 62 O GLY A 7 -3.006 10.757 6.772 1.00 0.00 O ATOM 0 H GLY A 7 -4.633 11.899 8.184 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.402 10.848 9.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.770 9.763 9.745 1.00 0.00 H new ATOM 66 N VAL A 8 -2.838 8.697 7.661 1.00 0.00 N ATOM 67 CA VAL A 8 -2.547 8.051 6.387 1.00 0.00 C ATOM 68 C VAL A 8 -3.425 8.612 5.274 1.00 0.00 C ATOM 69 O VAL A 8 -4.597 8.920 5.488 1.00 0.00 O ATOM 70 CB VAL A 8 -2.754 6.527 6.469 1.00 0.00 C ATOM 71 CG1 VAL A 8 -2.323 5.858 5.173 1.00 0.00 C ATOM 72 CG2 VAL A 8 -1.995 5.950 7.655 1.00 0.00 C ATOM 0 H VAL A 8 -2.866 8.062 8.459 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.501 8.256 6.160 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.816 6.330 6.615 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.477 4.782 5.250 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.915 6.251 4.346 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.268 6.062 4.992 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.152 4.872 7.698 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.931 6.157 7.542 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.357 6.407 8.576 1.00 0.00 H new ATOM 82 N ASN A 9 -2.850 8.742 4.083 1.00 0.00 N ATOM 83 CA ASN A 9 -3.580 9.267 2.934 1.00 0.00 C ATOM 84 C ASN A 9 -4.490 8.200 2.335 1.00 0.00 C ATOM 85 O ASN A 9 -4.035 7.321 1.603 1.00 0.00 O ATOM 86 CB ASN A 9 -2.604 9.776 1.872 1.00 0.00 C ATOM 87 CG ASN A 9 -3.182 10.913 1.052 1.00 0.00 C ATOM 88 OD1 ASN A 9 -3.459 10.644 -0.219 1.00 0.00 O flip ATOM 89 ND2 ASN A 9 -3.378 12.019 1.555 1.00 0.00 N flip ATOM 0 H ASN A 9 -1.881 8.491 3.888 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.198 10.097 3.276 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.687 10.111 2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.333 8.955 1.209 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.150 12.181 2.536 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.768 12.774 0.991 1.00 0.00 H new ATOM 96 N ARG A 10 -5.779 8.284 2.650 1.00 0.00 N ATOM 97 CA ARG A 10 -6.753 7.325 2.143 1.00 0.00 C ATOM 98 C ARG A 10 -6.763 7.314 0.617 1.00 0.00 C ATOM 99 O ARG A 10 -6.883 6.259 -0.004 1.00 0.00 O ATOM 100 CB ARG A 10 -8.150 7.659 2.670 1.00 0.00 C ATOM 101 CG ARG A 10 -8.335 7.346 4.146 1.00 0.00 C ATOM 102 CD ARG A 10 -8.771 5.905 4.359 1.00 0.00 C ATOM 103 NE ARG A 10 -10.170 5.696 3.995 1.00 0.00 N ATOM 104 CZ ARG A 10 -10.816 4.552 4.185 1.00 0.00 C ATOM 105 NH1 ARG A 10 -10.193 3.518 4.733 1.00 0.00 N ATOM 106 NH2 ARG A 10 -12.089 4.439 3.826 1.00 0.00 N ATOM 0 H ARG A 10 -6.172 9.006 3.254 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.466 6.334 2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.348 8.718 2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.889 7.102 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.401 7.527 4.677 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.079 8.019 4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.140 5.244 3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.624 5.633 5.404 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.679 6.472 3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.215 3.600 5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.692 2.640 4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.572 5.232 3.404 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.584 3.559 3.973 1.00 0.00 H new ATOM 120 N GLN A 11 -6.636 8.495 0.022 1.00 0.00 N ATOM 121 CA GLN A 11 -6.631 8.621 -1.431 1.00 0.00 C ATOM 122 C GLN A 11 -5.627 7.659 -2.057 1.00 0.00 C ATOM 123 O GLN A 11 -5.910 7.027 -3.074 1.00 0.00 O ATOM 124 CB GLN A 11 -6.301 10.058 -1.838 1.00 0.00 C ATOM 125 CG GLN A 11 -6.930 10.476 -3.158 1.00 0.00 C ATOM 126 CD GLN A 11 -6.190 11.621 -3.821 1.00 0.00 C ATOM 127 OE1 GLN A 11 -5.967 12.667 -3.211 1.00 0.00 O ATOM 128 NE2 GLN A 11 -5.805 11.428 -5.077 1.00 0.00 N ATOM 0 H GLN A 11 -6.535 9.378 0.523 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.626 8.367 -1.796 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.638 10.736 -1.054 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.219 10.167 -1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.949 9.621 -3.834 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.966 10.769 -2.986 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.011 10.545 -5.544 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.303 12.163 -5.575 1.00 0.00 H new ATOM 137 N MET A 12 -4.453 7.555 -1.443 1.00 0.00 N ATOM 138 CA MET A 12 -3.407 6.669 -1.941 1.00 0.00 C ATOM 139 C MET A 12 -3.764 5.208 -1.686 1.00 0.00 C ATOM 140 O MET A 12 -3.425 4.328 -2.478 1.00 0.00 O ATOM 141 CB MET A 12 -2.069 7.002 -1.278 1.00 0.00 C ATOM 142 CG MET A 12 -1.374 8.210 -1.884 1.00 0.00 C ATOM 143 SD MET A 12 0.165 8.622 -1.040 1.00 0.00 S ATOM 144 CE MET A 12 0.881 6.994 -0.829 1.00 0.00 C ATOM 0 H MET A 12 -4.202 8.073 -0.601 1.00 0.00 H new ATOM 0 HA MET A 12 -3.319 6.820 -3.017 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.234 7.183 -0.216 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.410 6.137 -1.355 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.166 8.015 -2.936 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.046 9.068 -1.846 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.968 7.073 -0.818 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.539 6.565 0.113 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.572 6.351 -1.653 1.00 0.00 H new ATOM 154 N LEU A 13 -4.450 4.957 -0.576 1.00 0.00 N ATOM 155 CA LEU A 13 -4.854 3.602 -0.217 1.00 0.00 C ATOM 156 C LEU A 13 -5.728 2.987 -1.305 1.00 0.00 C ATOM 157 O LEU A 13 -5.396 1.943 -1.865 1.00 0.00 O ATOM 158 CB LEU A 13 -5.607 3.609 1.115 1.00 0.00 C ATOM 159 CG LEU A 13 -6.068 2.247 1.633 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.289 1.767 0.862 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.940 1.230 1.535 1.00 0.00 C ATOM 0 H LEU A 13 -4.738 5.674 0.090 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.953 2.996 -0.115 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.965 4.064 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.482 4.251 1.011 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.345 2.354 2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.603 0.796 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.101 2.484 0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.039 1.677 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.286 0.266 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.632 1.127 0.494 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.093 1.567 2.132 1.00 0.00 H new ATOM 173 N GLN A 14 -6.845 3.644 -1.601 1.00 0.00 N ATOM 174 CA GLN A 14 -7.766 3.162 -2.624 1.00 0.00 C ATOM 175 C GLN A 14 -7.020 2.818 -3.909 1.00 0.00 C ATOM 176 O GLN A 14 -7.521 2.067 -4.745 1.00 0.00 O ATOM 177 CB GLN A 14 -8.840 4.213 -2.909 1.00 0.00 C ATOM 178 CG GLN A 14 -9.833 3.792 -3.980 1.00 0.00 C ATOM 179 CD GLN A 14 -10.600 2.540 -3.606 1.00 0.00 C ATOM 180 OE1 GLN A 14 -11.338 2.521 -2.620 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.430 1.483 -4.392 1.00 0.00 N ATOM 0 H GLN A 14 -7.134 4.511 -1.147 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.244 2.257 -2.250 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.381 4.427 -1.987 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.357 5.140 -3.217 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.537 4.605 -4.157 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.301 3.621 -4.916 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -9.809 1.542 -5.199 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.920 0.612 -4.189 1.00 0.00 H new ATOM 190 N GLU A 15 -5.822 3.373 -4.058 1.00 0.00 N ATOM 191 CA GLU A 15 -5.008 3.124 -5.243 1.00 0.00 C ATOM 192 C GLU A 15 -4.112 1.906 -5.042 1.00 0.00 C ATOM 193 O GLU A 15 -4.180 0.939 -5.803 1.00 0.00 O ATOM 194 CB GLU A 15 -4.154 4.351 -5.568 1.00 0.00 C ATOM 195 CG GLU A 15 -4.855 5.362 -6.460 1.00 0.00 C ATOM 196 CD GLU A 15 -5.483 4.724 -7.684 1.00 0.00 C ATOM 197 OE1 GLU A 15 -4.736 4.144 -8.499 1.00 0.00 O ATOM 198 OE2 GLU A 15 -6.721 4.804 -7.826 1.00 0.00 O ATOM 0 H GLU A 15 -5.393 3.997 -3.375 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.679 2.925 -6.078 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.865 4.839 -4.637 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.235 4.025 -6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.627 5.874 -5.885 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.138 6.120 -6.777 1.00 0.00 H new ATOM 205 N LEU A 16 -3.273 1.959 -4.014 1.00 0.00 N ATOM 206 CA LEU A 16 -2.362 0.860 -3.712 1.00 0.00 C ATOM 207 C LEU A 16 -3.126 -0.449 -3.542 1.00 0.00 C ATOM 208 O LEU A 16 -2.629 -1.520 -3.893 1.00 0.00 O ATOM 209 CB LEU A 16 -1.564 1.167 -2.443 1.00 0.00 C ATOM 210 CG LEU A 16 -2.195 0.711 -1.127 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.891 -0.756 -0.870 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.700 1.570 0.027 1.00 0.00 C ATOM 0 H LEU A 16 -3.204 2.751 -3.375 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.673 0.751 -4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.583 0.701 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.402 2.244 -2.391 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.276 0.829 -1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.348 -1.063 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.295 -1.359 -1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.812 -0.899 -0.813 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.159 1.231 0.956 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.616 1.484 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.969 2.611 -0.153 1.00 0.00 H new ATOM 224 N VAL A 17 -4.337 -0.356 -3.003 1.00 0.00 N ATOM 225 CA VAL A 17 -5.171 -1.532 -2.789 1.00 0.00 C ATOM 226 C VAL A 17 -5.609 -2.144 -4.115 1.00 0.00 C ATOM 227 O VAL A 17 -5.702 -3.363 -4.247 1.00 0.00 O ATOM 228 CB VAL A 17 -6.421 -1.191 -1.957 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.445 -0.455 -2.808 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.022 -2.452 -1.356 1.00 0.00 C ATOM 0 H VAL A 17 -4.763 0.522 -2.706 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.565 -2.253 -2.241 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.124 -0.534 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.321 -0.222 -2.203 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.008 0.470 -3.184 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.740 -1.084 -3.647 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.904 -2.192 -0.771 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.305 -3.137 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.288 -2.933 -0.710 1.00 0.00 H new ATOM 240 N ASN A 18 -5.877 -1.287 -5.096 1.00 0.00 N ATOM 241 CA ASN A 18 -6.305 -1.743 -6.413 1.00 0.00 C ATOM 242 C ASN A 18 -5.305 -2.737 -6.996 1.00 0.00 C ATOM 243 O ASN A 18 -5.660 -3.577 -7.823 1.00 0.00 O ATOM 244 CB ASN A 18 -6.469 -0.552 -7.360 1.00 0.00 C ATOM 245 CG ASN A 18 -7.367 -0.870 -8.539 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.181 -1.878 -9.221 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.348 -0.009 -8.784 1.00 0.00 N ATOM 0 H ASN A 18 -5.805 -0.274 -5.003 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.266 -2.245 -6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.883 0.292 -6.809 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.489 -0.245 -7.726 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.985 -0.170 -9.564 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.464 0.813 -8.192 1.00 0.00 H new ATOM 254 N ALA A 19 -4.054 -2.636 -6.559 1.00 0.00 N ATOM 255 CA ALA A 19 -3.004 -3.527 -7.035 1.00 0.00 C ATOM 256 C ALA A 19 -3.174 -4.930 -6.464 1.00 0.00 C ATOM 257 O ALA A 19 -2.881 -5.922 -7.130 1.00 0.00 O ATOM 258 CB ALA A 19 -1.635 -2.970 -6.674 1.00 0.00 C ATOM 0 H ALA A 19 -3.743 -1.945 -5.876 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.082 -3.593 -8.120 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.860 -3.646 -7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.507 -1.991 -7.136 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.555 -2.873 -5.591 1.00 0.00 H new ATOM 264 N GLY A 20 -3.648 -5.006 -5.224 1.00 0.00 N ATOM 265 CA GLY A 20 -3.848 -6.293 -4.583 1.00 0.00 C ATOM 266 C GLY A 20 -3.197 -6.367 -3.216 1.00 0.00 C ATOM 267 O GLY A 20 -2.445 -7.299 -2.929 1.00 0.00 O ATOM 0 H GLY A 20 -3.897 -4.199 -4.652 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.917 -6.484 -4.484 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.441 -7.079 -5.219 1.00 0.00 H new ATOM 271 N CYS A 21 -3.485 -5.383 -2.372 1.00 0.00 N ATOM 272 CA CYS A 21 -2.921 -5.340 -1.028 1.00 0.00 C ATOM 273 C CYS A 21 -4.024 -5.303 0.025 1.00 0.00 C ATOM 274 O CYS A 21 -5.076 -4.698 -0.184 1.00 0.00 O ATOM 275 CB CYS A 21 -2.011 -4.120 -0.873 1.00 0.00 C ATOM 276 SG CYS A 21 -0.821 -4.253 0.481 1.00 0.00 S ATOM 0 H CYS A 21 -4.105 -4.605 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.332 -6.245 -0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.468 -3.964 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.630 -3.237 -0.713 1.00 0.00 H new ATOM 0 HG CYS A 21 0.065 -5.160 0.193 1.00 0.00 H new ATOM 282 N ASP A 22 -3.777 -5.956 1.155 1.00 0.00 N ATOM 283 CA ASP A 22 -4.750 -5.999 2.241 1.00 0.00 C ATOM 284 C ASP A 22 -5.054 -4.595 2.754 1.00 0.00 C ATOM 285 O ASP A 22 -4.157 -3.878 3.196 1.00 0.00 O ATOM 286 CB ASP A 22 -4.232 -6.872 3.385 1.00 0.00 C ATOM 287 CG ASP A 22 -4.501 -8.346 3.155 1.00 0.00 C ATOM 288 OD1 ASP A 22 -5.609 -8.809 3.501 1.00 0.00 O ATOM 289 OD2 ASP A 22 -3.605 -9.038 2.629 1.00 0.00 O ATOM 0 H ASP A 22 -2.912 -6.463 1.343 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.672 -6.432 1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.160 -6.715 3.501 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.703 -6.561 4.318 1.00 0.00 H new ATOM 294 N GLN A 23 -6.325 -4.210 2.692 1.00 0.00 N ATOM 295 CA GLN A 23 -6.746 -2.890 3.149 1.00 0.00 C ATOM 296 C GLN A 23 -6.202 -2.598 4.544 1.00 0.00 C ATOM 297 O GLN A 23 -5.769 -1.483 4.829 1.00 0.00 O ATOM 298 CB GLN A 23 -8.272 -2.792 3.153 1.00 0.00 C ATOM 299 CG GLN A 23 -8.792 -1.382 2.925 1.00 0.00 C ATOM 300 CD GLN A 23 -8.894 -0.583 4.209 1.00 0.00 C ATOM 301 OE1 GLN A 23 -8.022 -0.663 5.075 1.00 0.00 O ATOM 302 NE2 GLN A 23 -9.962 0.196 4.339 1.00 0.00 N ATOM 0 H GLN A 23 -7.080 -4.792 2.330 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.343 -2.148 2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.672 -3.447 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.649 -3.159 4.108 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.132 -0.863 2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.774 -1.433 2.454 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.660 0.232 3.596 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.084 0.758 5.181 1.00 0.00 H new ATOM 311 N GLU A 24 -6.229 -3.608 5.407 1.00 0.00 N ATOM 312 CA GLU A 24 -5.739 -3.458 6.773 1.00 0.00 C ATOM 313 C GLU A 24 -4.227 -3.251 6.789 1.00 0.00 C ATOM 314 O GLU A 24 -3.732 -2.259 7.321 1.00 0.00 O ATOM 315 CB GLU A 24 -6.106 -4.686 7.608 1.00 0.00 C ATOM 316 CG GLU A 24 -5.607 -5.995 7.018 1.00 0.00 C ATOM 317 CD GLU A 24 -6.369 -7.198 7.540 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.455 -7.492 6.999 1.00 0.00 O ATOM 319 OE2 GLU A 24 -5.878 -7.845 8.489 1.00 0.00 O ATOM 0 H GLU A 24 -6.584 -4.538 5.186 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.213 -2.578 7.207 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.695 -4.569 8.611 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.190 -4.734 7.712 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.695 -5.957 5.932 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.548 -6.113 7.248 1.00 0.00 H new ATOM 326 N MET A 25 -3.501 -4.197 6.202 1.00 0.00 N ATOM 327 CA MET A 25 -2.045 -4.118 6.149 1.00 0.00 C ATOM 328 C MET A 25 -1.595 -2.810 5.506 1.00 0.00 C ATOM 329 O MET A 25 -0.875 -2.023 6.120 1.00 0.00 O ATOM 330 CB MET A 25 -1.478 -5.305 5.368 1.00 0.00 C ATOM 331 CG MET A 25 0.018 -5.209 5.118 1.00 0.00 C ATOM 332 SD MET A 25 0.767 -6.809 4.755 1.00 0.00 S ATOM 333 CE MET A 25 1.572 -7.166 6.315 1.00 0.00 C ATOM 0 H MET A 25 -3.896 -5.026 5.757 1.00 0.00 H new ATOM 0 HA MET A 25 -1.666 -4.149 7.171 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.688 -6.224 5.916 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.994 -5.379 4.411 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.200 -4.530 4.285 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.502 -4.776 5.994 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.082 -8.127 6.250 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.299 -6.384 6.537 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.826 -7.204 7.109 1.00 0.00 H new ATOM 343 N ALA A 26 -2.023 -2.586 4.269 1.00 0.00 N ATOM 344 CA ALA A 26 -1.664 -1.372 3.545 1.00 0.00 C ATOM 345 C ALA A 26 -1.552 -0.181 4.491 1.00 0.00 C ATOM 346 O ALA A 26 -0.481 0.405 4.641 1.00 0.00 O ATOM 347 CB ALA A 26 -2.686 -1.087 2.454 1.00 0.00 C ATOM 0 H ALA A 26 -2.619 -3.228 3.747 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.689 -1.529 3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.406 -0.178 1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.715 -1.923 1.755 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.670 -0.956 2.903 1.00 0.00 H new ATOM 353 N GLY A 27 -2.665 0.171 5.127 1.00 0.00 N ATOM 354 CA GLY A 27 -2.670 1.291 6.049 1.00 0.00 C ATOM 355 C GLY A 27 -1.380 1.397 6.838 1.00 0.00 C ATOM 356 O GLY A 27 -0.735 2.446 6.848 1.00 0.00 O ATOM 0 H GLY A 27 -3.563 -0.300 5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.829 2.215 5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.507 1.186 6.739 1.00 0.00 H new ATOM 360 N ARG A 28 -1.003 0.310 7.502 1.00 0.00 N ATOM 361 CA ARG A 28 0.217 0.286 8.300 1.00 0.00 C ATOM 362 C ARG A 28 1.403 0.809 7.495 1.00 0.00 C ATOM 363 O ARG A 28 2.079 1.751 7.908 1.00 0.00 O ATOM 364 CB ARG A 28 0.505 -1.135 8.788 1.00 0.00 C ATOM 365 CG ARG A 28 -0.293 -1.529 10.020 1.00 0.00 C ATOM 366 CD ARG A 28 -0.017 -2.968 10.426 1.00 0.00 C ATOM 367 NE ARG A 28 -0.651 -3.310 11.697 1.00 0.00 N ATOM 368 CZ ARG A 28 -0.148 -2.977 12.881 1.00 0.00 C ATOM 369 NH1 ARG A 28 0.988 -2.298 12.955 1.00 0.00 N ATOM 370 NH2 ARG A 28 -0.783 -3.324 13.993 1.00 0.00 N ATOM 0 H ARG A 28 -1.525 -0.566 7.503 1.00 0.00 H new ATOM 0 HA ARG A 28 0.070 0.936 9.163 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.286 -1.838 7.984 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.568 -1.225 9.010 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.043 -0.863 10.845 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.357 -1.404 9.821 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.379 -3.640 9.648 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.059 -3.122 10.505 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.527 -3.832 11.674 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.478 -2.030 12.102 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.372 -2.044 13.865 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.657 -3.846 13.939 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.397 -3.068 14.902 1.00 0.00 H new ATOM 384 N ALA A 29 1.650 0.191 6.345 1.00 0.00 N ATOM 385 CA ALA A 29 2.753 0.594 5.482 1.00 0.00 C ATOM 386 C ALA A 29 2.654 2.072 5.120 1.00 0.00 C ATOM 387 O ALA A 29 3.538 2.864 5.452 1.00 0.00 O ATOM 388 CB ALA A 29 2.777 -0.259 4.222 1.00 0.00 C ATOM 0 H ALA A 29 1.101 -0.591 5.989 1.00 0.00 H new ATOM 0 HA ALA A 29 3.684 0.441 6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.606 0.053 3.587 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.903 -1.307 4.494 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.839 -0.135 3.681 1.00 0.00 H new ATOM 394 N LEU A 30 1.576 2.439 4.437 1.00 0.00 N ATOM 395 CA LEU A 30 1.362 3.823 4.029 1.00 0.00 C ATOM 396 C LEU A 30 1.828 4.789 5.114 1.00 0.00 C ATOM 397 O LEU A 30 2.246 5.910 4.824 1.00 0.00 O ATOM 398 CB LEU A 30 -0.117 4.061 3.719 1.00 0.00 C ATOM 399 CG LEU A 30 -0.602 3.583 2.350 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.119 3.485 2.326 1.00 0.00 C ATOM 401 CD2 LEU A 30 -0.108 4.516 1.254 1.00 0.00 C ATOM 0 H LEU A 30 0.836 1.797 4.154 1.00 0.00 H new ATOM 0 HA LEU A 30 1.949 4.006 3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.712 3.566 4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.317 5.129 3.800 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.192 2.590 2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.446 3.143 1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.450 2.777 3.085 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.550 4.465 2.531 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.463 4.161 0.286 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.489 5.521 1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.982 4.535 1.256 1.00 0.00 H new ATOM 413 N LYS A 31 1.756 4.345 6.364 1.00 0.00 N ATOM 414 CA LYS A 31 2.174 5.167 7.493 1.00 0.00 C ATOM 415 C LYS A 31 3.661 4.984 7.779 1.00 0.00 C ATOM 416 O LYS A 31 4.426 5.948 7.775 1.00 0.00 O ATOM 417 CB LYS A 31 1.356 4.814 8.738 1.00 0.00 C ATOM 418 CG LYS A 31 1.282 5.938 9.756 1.00 0.00 C ATOM 419 CD LYS A 31 -0.011 5.884 10.553 1.00 0.00 C ATOM 420 CE LYS A 31 -0.425 7.265 11.038 1.00 0.00 C ATOM 421 NZ LYS A 31 0.170 7.588 12.364 1.00 0.00 N ATOM 0 H LYS A 31 1.412 3.420 6.621 1.00 0.00 H new ATOM 0 HA LYS A 31 1.998 6.211 7.235 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.345 4.544 8.433 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.792 3.934 9.212 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.132 5.872 10.435 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.356 6.898 9.245 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.803 5.462 9.935 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.115 5.220 11.408 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.116 8.014 10.309 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.512 7.316 11.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.136 8.537 12.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.145 6.888 13.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.207 7.565 12.294 1.00 0.00 H new ATOM 435 N GLN A 32 4.062 3.741 8.026 1.00 0.00 N ATOM 436 CA GLN A 32 5.458 3.433 8.313 1.00 0.00 C ATOM 437 C GLN A 32 6.385 4.145 7.334 1.00 0.00 C ATOM 438 O GLN A 32 7.218 4.960 7.731 1.00 0.00 O ATOM 439 CB GLN A 32 5.692 1.922 8.250 1.00 0.00 C ATOM 440 CG GLN A 32 5.141 1.170 9.450 1.00 0.00 C ATOM 441 CD GLN A 32 5.384 -0.324 9.364 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.173 -0.881 10.128 1.00 0.00 O ATOM 443 NE2 GLN A 32 4.704 -0.982 8.432 1.00 0.00 N ATOM 0 H GLN A 32 3.441 2.932 8.033 1.00 0.00 H new ATOM 0 HA GLN A 32 5.683 3.787 9.319 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.232 1.529 7.343 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.762 1.732 8.173 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.601 1.557 10.359 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.070 1.356 9.530 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.060 -0.480 7.820 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.825 -1.989 8.328 1.00 0.00 H new ATOM 452 N THR A 33 6.236 3.831 6.051 1.00 0.00 N ATOM 453 CA THR A 33 7.061 4.440 5.014 1.00 0.00 C ATOM 454 C THR A 33 6.618 5.870 4.728 1.00 0.00 C ATOM 455 O THR A 33 7.441 6.740 4.447 1.00 0.00 O ATOM 456 CB THR A 33 7.010 3.627 3.707 1.00 0.00 C ATOM 457 OG1 THR A 33 5.652 3.474 3.278 1.00 0.00 O ATOM 458 CG2 THR A 33 7.645 2.258 3.895 1.00 0.00 C ATOM 0 H THR A 33 5.552 3.158 5.705 1.00 0.00 H new ATOM 0 HA THR A 33 8.085 4.448 5.388 1.00 0.00 H new ATOM 0 HB THR A 33 7.572 4.169 2.946 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.628 2.957 2.446 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.597 1.703 2.958 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.687 2.378 4.193 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.107 1.711 4.669 1.00 0.00 H new ATOM 466 N GLY A 34 5.312 6.106 4.802 1.00 0.00 N ATOM 467 CA GLY A 34 4.782 7.433 4.549 1.00 0.00 C ATOM 468 C GLY A 34 4.009 7.510 3.248 1.00 0.00 C ATOM 469 O GLY A 34 4.289 6.768 2.306 1.00 0.00 O ATOM 0 H GLY A 34 4.611 5.402 5.033 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.130 7.724 5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.603 8.150 4.523 1.00 0.00 H new ATOM 473 N SER A 35 3.031 8.410 3.194 1.00 0.00 N ATOM 474 CA SER A 35 2.211 8.577 2.000 1.00 0.00 C ATOM 475 C SER A 35 2.987 9.304 0.906 1.00 0.00 C ATOM 476 O SER A 35 2.600 10.389 0.472 1.00 0.00 O ATOM 477 CB SER A 35 0.935 9.351 2.337 1.00 0.00 C ATOM 478 OG SER A 35 1.214 10.724 2.554 1.00 0.00 O ATOM 0 H SER A 35 2.788 9.034 3.963 1.00 0.00 H new ATOM 0 HA SER A 35 1.941 7.587 1.633 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.217 9.247 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.472 8.925 3.227 1.00 0.00 H new ATOM 0 HG SER A 35 1.657 11.097 1.763 1.00 0.00 H new ATOM 484 N ARG A 36 4.083 8.696 0.464 1.00 0.00 N ATOM 485 CA ARG A 36 4.914 9.285 -0.579 1.00 0.00 C ATOM 486 C ARG A 36 4.364 8.956 -1.964 1.00 0.00 C ATOM 487 O ARG A 36 3.908 9.841 -2.688 1.00 0.00 O ATOM 488 CB ARG A 36 6.354 8.781 -0.458 1.00 0.00 C ATOM 489 CG ARG A 36 7.026 9.167 0.849 1.00 0.00 C ATOM 490 CD ARG A 36 8.542 9.139 0.725 1.00 0.00 C ATOM 491 NE ARG A 36 9.069 10.385 0.176 1.00 0.00 N ATOM 492 CZ ARG A 36 10.327 10.538 -0.222 1.00 0.00 C ATOM 493 NH1 ARG A 36 11.182 9.529 -0.133 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.733 11.703 -0.712 1.00 0.00 N ATOM 0 H ARG A 36 4.416 7.797 0.812 1.00 0.00 H new ATOM 0 HA ARG A 36 4.902 10.367 -0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.359 7.695 -0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.939 9.176 -1.288 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.702 10.165 1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.711 8.483 1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.983 8.960 1.706 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.838 8.307 0.086 1.00 0.00 H new ATOM 0 HE ARG A 36 8.437 11.181 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.875 8.632 0.242 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.147 9.650 -0.440 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.079 12.482 -0.783 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.699 11.819 -1.017 1.00 0.00 H new ATOM 508 N SER A 37 4.410 7.678 -2.325 1.00 0.00 N ATOM 509 CA SER A 37 3.920 7.232 -3.625 1.00 0.00 C ATOM 510 C SER A 37 3.339 5.825 -3.532 1.00 0.00 C ATOM 511 O SER A 37 3.781 5.011 -2.721 1.00 0.00 O ATOM 512 CB SER A 37 5.049 7.263 -4.657 1.00 0.00 C ATOM 513 OG SER A 37 4.726 6.475 -5.790 1.00 0.00 O ATOM 0 H SER A 37 4.781 6.933 -1.736 1.00 0.00 H new ATOM 0 HA SER A 37 3.130 7.913 -3.941 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.235 8.291 -4.966 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.970 6.895 -4.205 1.00 0.00 H new ATOM 0 HG SER A 37 5.463 6.513 -6.435 1.00 0.00 H new ATOM 519 N ILE A 38 2.345 5.547 -4.369 1.00 0.00 N ATOM 520 CA ILE A 38 1.703 4.238 -4.384 1.00 0.00 C ATOM 521 C ILE A 38 2.732 3.122 -4.530 1.00 0.00 C ATOM 522 O ILE A 38 2.439 1.957 -4.266 1.00 0.00 O ATOM 523 CB ILE A 38 0.676 4.127 -5.526 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.364 5.244 -5.417 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.002 2.763 -5.503 1.00 0.00 C ATOM 526 CD1 ILE A 38 -1.313 5.073 -4.251 1.00 0.00 C ATOM 0 H ILE A 38 1.967 6.210 -5.045 1.00 0.00 H new ATOM 0 HA ILE A 38 1.186 4.130 -3.430 1.00 0.00 H new ATOM 0 HB ILE A 38 1.199 4.235 -6.476 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.150 6.200 -5.320 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.940 5.285 -6.341 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.721 2.701 -6.316 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.754 1.983 -5.625 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.511 2.626 -4.551 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.023 5.900 -4.235 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.854 4.133 -4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.747 5.063 -3.320 1.00 0.00 H new ATOM 538 N GLU A 39 3.939 3.489 -4.950 1.00 0.00 N ATOM 539 CA GLU A 39 5.012 2.518 -5.130 1.00 0.00 C ATOM 540 C GLU A 39 5.723 2.242 -3.808 1.00 0.00 C ATOM 541 O GLU A 39 5.847 1.093 -3.386 1.00 0.00 O ATOM 542 CB GLU A 39 6.017 3.023 -6.167 1.00 0.00 C ATOM 543 CG GLU A 39 5.438 3.148 -7.566 1.00 0.00 C ATOM 544 CD GLU A 39 6.499 3.071 -8.646 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.542 3.743 -8.501 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.288 2.339 -9.635 1.00 0.00 O ATOM 0 H GLU A 39 4.198 4.450 -5.172 1.00 0.00 H new ATOM 0 HA GLU A 39 4.570 1.587 -5.486 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.394 3.996 -5.851 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.869 2.344 -6.195 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.706 2.356 -7.724 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.906 4.096 -7.652 1.00 0.00 H new ATOM 553 N ALA A 40 6.188 3.305 -3.160 1.00 0.00 N ATOM 554 CA ALA A 40 6.885 3.178 -1.886 1.00 0.00 C ATOM 555 C ALA A 40 6.283 2.062 -1.039 1.00 0.00 C ATOM 556 O ALA A 40 7.004 1.248 -0.464 1.00 0.00 O ATOM 557 CB ALA A 40 6.846 4.498 -1.129 1.00 0.00 C ATOM 0 H ALA A 40 6.095 4.263 -3.496 1.00 0.00 H new ATOM 0 HA ALA A 40 7.924 2.921 -2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.370 4.389 -0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.330 5.273 -1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.810 4.779 -0.941 1.00 0.00 H new ATOM 563 N ALA A 41 4.956 2.032 -0.966 1.00 0.00 N ATOM 564 CA ALA A 41 4.257 1.015 -0.190 1.00 0.00 C ATOM 565 C ALA A 41 4.551 -0.382 -0.725 1.00 0.00 C ATOM 566 O ALA A 41 5.269 -1.161 -0.096 1.00 0.00 O ATOM 567 CB ALA A 41 2.759 1.281 -0.200 1.00 0.00 C ATOM 0 H ALA A 41 4.344 2.700 -1.435 1.00 0.00 H new ATOM 0 HA ALA A 41 4.618 1.066 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.249 0.514 0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.560 2.260 0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.393 1.260 -1.226 1.00 0.00 H new ATOM 573 N LEU A 42 3.992 -0.695 -1.889 1.00 0.00 N ATOM 574 CA LEU A 42 4.194 -2.000 -2.509 1.00 0.00 C ATOM 575 C LEU A 42 5.649 -2.442 -2.387 1.00 0.00 C ATOM 576 O LEU A 42 5.938 -3.632 -2.268 1.00 0.00 O ATOM 577 CB LEU A 42 3.784 -1.956 -3.982 1.00 0.00 C ATOM 578 CG LEU A 42 2.367 -1.458 -4.270 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.284 -0.865 -5.668 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.362 -2.588 -4.108 1.00 0.00 C ATOM 0 H LEU A 42 3.395 -0.063 -2.422 1.00 0.00 H new ATOM 0 HA LEU A 42 3.569 -2.724 -1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.488 -1.317 -4.515 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.887 -2.959 -4.397 1.00 0.00 H new ATOM 0 HG LEU A 42 2.124 -0.676 -3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.269 -0.516 -5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.977 -0.027 -5.750 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.547 -1.626 -6.402 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.359 -2.216 -4.317 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.603 -3.392 -4.804 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.403 -2.968 -3.087 1.00 0.00 H new ATOM 592 N GLU A 43 6.560 -1.474 -2.415 1.00 0.00 N ATOM 593 CA GLU A 43 7.985 -1.764 -2.306 1.00 0.00 C ATOM 594 C GLU A 43 8.350 -2.169 -0.881 1.00 0.00 C ATOM 595 O GLU A 43 9.015 -3.183 -0.663 1.00 0.00 O ATOM 596 CB GLU A 43 8.810 -0.546 -2.729 1.00 0.00 C ATOM 597 CG GLU A 43 10.246 -0.583 -2.235 1.00 0.00 C ATOM 598 CD GLU A 43 11.200 0.147 -3.160 1.00 0.00 C ATOM 599 OE1 GLU A 43 11.522 -0.403 -4.234 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.624 1.268 -2.810 1.00 0.00 O ATOM 0 H GLU A 43 6.337 -0.483 -2.512 1.00 0.00 H new ATOM 0 HA GLU A 43 8.212 -2.597 -2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.810 -0.478 -3.817 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.328 0.357 -2.353 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.296 -0.137 -1.242 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.565 -1.620 -2.135 1.00 0.00 H new ATOM 607 N TYR A 44 7.912 -1.370 0.085 1.00 0.00 N ATOM 608 CA TYR A 44 8.195 -1.643 1.490 1.00 0.00 C ATOM 609 C TYR A 44 7.676 -3.020 1.892 1.00 0.00 C ATOM 610 O TYR A 44 8.386 -3.803 2.524 1.00 0.00 O ATOM 611 CB TYR A 44 7.564 -0.569 2.377 1.00 0.00 C ATOM 612 CG TYR A 44 7.889 -0.728 3.845 1.00 0.00 C ATOM 613 CD1 TYR A 44 9.176 -0.506 4.320 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.909 -1.099 4.757 1.00 0.00 C ATOM 615 CE1 TYR A 44 9.477 -0.651 5.660 1.00 0.00 C ATOM 616 CE2 TYR A 44 7.201 -1.245 6.099 1.00 0.00 C ATOM 617 CZ TYR A 44 8.487 -1.020 6.546 1.00 0.00 C ATOM 618 OH TYR A 44 8.783 -1.165 7.882 1.00 0.00 O ATOM 0 H TYR A 44 7.360 -0.528 -0.078 1.00 0.00 H new ATOM 0 HA TYR A 44 9.276 -1.628 1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 44 7.903 0.412 2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.482 -0.593 2.248 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.954 -0.215 3.630 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.902 -1.276 4.411 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.483 -0.476 6.012 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.427 -1.534 6.795 1.00 0.00 H new ATOM 0 HH TYR A 44 7.974 -1.428 8.370 1.00 0.00 H new ATOM 628 N ILE A 45 6.433 -3.308 1.521 1.00 0.00 N ATOM 629 CA ILE A 45 5.818 -4.591 1.842 1.00 0.00 C ATOM 630 C ILE A 45 6.639 -5.748 1.284 1.00 0.00 C ATOM 631 O ILE A 45 6.908 -6.725 1.983 1.00 0.00 O ATOM 632 CB ILE A 45 4.383 -4.681 1.289 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.518 -3.562 1.873 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.780 -6.042 1.602 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.351 -3.178 0.990 1.00 0.00 C ATOM 0 H ILE A 45 5.832 -2.671 0.998 1.00 0.00 H new ATOM 0 HA ILE A 45 5.785 -4.663 2.929 1.00 0.00 H new ATOM 0 HB ILE A 45 4.418 -4.561 0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.139 -3.876 2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.140 -2.683 2.042 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.766 -6.091 1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.387 -6.823 1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.754 -6.189 2.682 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.782 -2.380 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.723 -2.833 0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.707 -4.044 0.842 1.00 0.00 H new ATOM 647 N SER A 46 7.036 -5.631 0.021 1.00 0.00 N ATOM 648 CA SER A 46 7.825 -6.668 -0.633 1.00 0.00 C ATOM 649 C SER A 46 9.090 -6.971 0.164 1.00 0.00 C ATOM 650 O SER A 46 9.454 -8.131 0.358 1.00 0.00 O ATOM 651 CB SER A 46 8.194 -6.240 -2.054 1.00 0.00 C ATOM 652 OG SER A 46 8.589 -7.353 -2.837 1.00 0.00 O ATOM 0 H SER A 46 6.824 -4.827 -0.570 1.00 0.00 H new ATOM 0 HA SER A 46 7.220 -7.574 -0.681 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.341 -5.747 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.004 -5.511 -2.019 1.00 0.00 H new ATOM 0 HG SER A 46 8.818 -7.052 -3.741 1.00 0.00 H new ATOM 658 N LYS A 47 9.758 -5.918 0.624 1.00 0.00 N ATOM 659 CA LYS A 47 10.982 -6.067 1.401 1.00 0.00 C ATOM 660 C LYS A 47 10.827 -7.157 2.458 1.00 0.00 C ATOM 661 O LYS A 47 11.715 -7.988 2.640 1.00 0.00 O ATOM 662 CB LYS A 47 11.351 -4.742 2.071 1.00 0.00 C ATOM 663 CG LYS A 47 11.736 -3.650 1.087 1.00 0.00 C ATOM 664 CD LYS A 47 12.532 -2.546 1.763 1.00 0.00 C ATOM 665 CE LYS A 47 12.648 -1.318 0.873 1.00 0.00 C ATOM 666 NZ LYS A 47 13.445 -1.596 -0.354 1.00 0.00 N ATOM 0 H LYS A 47 9.471 -4.951 0.471 1.00 0.00 H new ATOM 0 HA LYS A 47 11.781 -6.357 0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.507 -4.399 2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 47 12.181 -4.910 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.324 -4.080 0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.836 -3.229 0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.051 -2.272 2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.528 -2.913 2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 47 11.651 -0.979 0.590 1.00 0.00 H new ATOM 0 HE3 LYS A 47 13.114 -0.507 1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.515 -0.730 -0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.399 -1.911 -0.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.978 -2.341 -0.910 1.00 0.00 H new ATOM 680 N MET A 48 9.692 -7.146 3.149 1.00 0.00 N ATOM 681 CA MET A 48 9.420 -8.135 4.186 1.00 0.00 C ATOM 682 C MET A 48 9.451 -9.548 3.611 1.00 0.00 C ATOM 683 O MET A 48 10.214 -10.398 4.069 1.00 0.00 O ATOM 684 CB MET A 48 8.060 -7.866 4.833 1.00 0.00 C ATOM 685 CG MET A 48 8.103 -6.800 5.916 1.00 0.00 C ATOM 686 SD MET A 48 7.984 -5.129 5.251 1.00 0.00 S ATOM 687 CE MET A 48 6.306 -4.701 5.708 1.00 0.00 C ATOM 0 H MET A 48 8.946 -6.464 3.010 1.00 0.00 H new ATOM 0 HA MET A 48 10.198 -8.053 4.945 1.00 0.00 H new ATOM 0 HB2 MET A 48 7.354 -7.560 4.061 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.681 -8.794 5.262 1.00 0.00 H new ATOM 0 HG2 MET A 48 7.285 -6.967 6.617 1.00 0.00 H new ATOM 0 HG3 MET A 48 9.031 -6.897 6.479 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.983 -3.832 5.135 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.645 -5.541 5.495 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.267 -4.469 6.772 1.00 0.00 H new ATOM 697 N SER A 49 8.618 -9.791 2.604 1.00 0.00 N ATOM 698 CA SER A 49 8.548 -11.102 1.970 1.00 0.00 C ATOM 699 C SER A 49 8.399 -10.966 0.457 1.00 0.00 C ATOM 700 O SER A 49 7.913 -9.952 -0.041 1.00 0.00 O ATOM 701 CB SER A 49 7.377 -11.906 2.539 1.00 0.00 C ATOM 702 OG SER A 49 7.646 -12.332 3.863 1.00 0.00 O ATOM 0 H SER A 49 7.982 -9.097 2.210 1.00 0.00 H new ATOM 0 HA SER A 49 9.478 -11.630 2.181 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.473 -11.297 2.526 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.186 -12.773 1.907 1.00 0.00 H new ATOM 0 HG SER A 49 6.882 -12.842 4.204 1.00 0.00 H new ATOM 708 N GLY A 50 8.822 -11.998 -0.268 1.00 0.00 N ATOM 709 CA GLY A 50 8.728 -11.974 -1.716 1.00 0.00 C ATOM 710 C GLY A 50 10.084 -12.059 -2.386 1.00 0.00 C ATOM 711 O GLY A 50 11.116 -12.214 -1.732 1.00 0.00 O ATOM 0 H GLY A 50 9.228 -12.849 0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.108 -12.806 -2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 50 8.228 -11.058 -2.029 1.00 0.00 H new ATOM 715 N PRO A 51 10.095 -11.957 -3.724 1.00 0.00 N ATOM 716 CA PRO A 51 11.329 -12.021 -4.512 1.00 0.00 C ATOM 717 C PRO A 51 12.208 -10.791 -4.314 1.00 0.00 C ATOM 718 O PRO A 51 11.710 -9.694 -4.063 1.00 0.00 O ATOM 719 CB PRO A 51 10.824 -12.091 -5.956 1.00 0.00 C ATOM 720 CG PRO A 51 9.481 -11.447 -5.919 1.00 0.00 C ATOM 721 CD PRO A 51 8.903 -11.772 -4.569 1.00 0.00 C ATOM 0 HA PRO A 51 11.954 -12.866 -4.223 1.00 0.00 H new ATOM 0 HB2 PRO A 51 11.496 -11.567 -6.636 1.00 0.00 H new ATOM 0 HB3 PRO A 51 10.759 -13.122 -6.303 1.00 0.00 H new ATOM 0 HG2 PRO A 51 9.561 -10.369 -6.060 1.00 0.00 H new ATOM 0 HG3 PRO A 51 8.844 -11.827 -6.718 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.269 -10.966 -4.199 1.00 0.00 H new ATOM 0 HD3 PRO A 51 8.289 -12.672 -4.601 1.00 0.00 H new ATOM 729 N SER A 52 13.519 -10.982 -4.430 1.00 0.00 N ATOM 730 CA SER A 52 14.468 -9.888 -4.260 1.00 0.00 C ATOM 731 C SER A 52 14.176 -8.758 -5.242 1.00 0.00 C ATOM 732 O SER A 52 13.435 -8.937 -6.209 1.00 0.00 O ATOM 733 CB SER A 52 15.899 -10.392 -4.454 1.00 0.00 C ATOM 734 OG SER A 52 16.207 -11.422 -3.532 1.00 0.00 O ATOM 0 H SER A 52 13.947 -11.883 -4.641 1.00 0.00 H new ATOM 0 HA SER A 52 14.361 -9.501 -3.247 1.00 0.00 H new ATOM 0 HB2 SER A 52 16.022 -10.762 -5.472 1.00 0.00 H new ATOM 0 HB3 SER A 52 16.599 -9.566 -4.328 1.00 0.00 H new ATOM 0 HG SER A 52 17.127 -11.728 -3.678 1.00 0.00 H new ATOM 740 N SER A 53 14.765 -7.594 -4.987 1.00 0.00 N ATOM 741 CA SER A 53 14.566 -6.432 -5.846 1.00 0.00 C ATOM 742 C SER A 53 15.853 -6.075 -6.583 1.00 0.00 C ATOM 743 O SER A 53 15.894 -6.063 -7.813 1.00 0.00 O ATOM 744 CB SER A 53 14.089 -5.236 -5.020 1.00 0.00 C ATOM 745 OG SER A 53 15.028 -4.907 -4.011 1.00 0.00 O ATOM 0 H SER A 53 15.384 -7.430 -4.193 1.00 0.00 H new ATOM 0 HA SER A 53 13.803 -6.682 -6.583 1.00 0.00 H new ATOM 0 HB2 SER A 53 13.936 -4.377 -5.673 1.00 0.00 H new ATOM 0 HB3 SER A 53 13.126 -5.466 -4.564 1.00 0.00 H new ATOM 0 HG SER A 53 14.701 -4.139 -3.498 1.00 0.00 H new ATOM 751 N GLY A 54 16.903 -5.784 -5.821 1.00 0.00 N ATOM 752 CA GLY A 54 18.177 -5.430 -6.418 1.00 0.00 C ATOM 753 C GLY A 54 18.650 -4.052 -6.001 1.00 0.00 C ATOM 754 O GLY A 54 19.697 -3.585 -6.451 1.00 0.00 O ATOM 0 H GLY A 54 16.894 -5.787 -4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 54 18.926 -6.169 -6.134 1.00 0.00 H new ATOM 0 HA3 GLY A 54 18.089 -5.467 -7.504 1.00 0.00 H new TER 758 GLY A 54