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 32 GLN : amide:sc= -0.785 K(o=-0.79,f=-4.9!) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 9 ASN : amide:sc= -2.81! C(o=-2.8!,f=-9.5!) USER MOD Set 2.2: A 11 GLN : amide:sc= -0.0202 K(o=-2.8,f=-3.9) 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 12 MET CE :methyl -160:sc= -0.567 (180deg=-1.08) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.283 F(o=-1.1,f=-0.28) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 21 CYS SG : rot -61:sc= -3.1! USER MOD Single : A 23 GLN : amide:sc= -0.149 K(o=-0.15,f=-2.2!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -78:sc= 0.19 USER MOD Single : A 35 SER OG : rot 7:sc= 0.69 USER MOD Single : A 37 SER OG : rot 180:sc=0.000811 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 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 -5.841 23.277 8.099 1.00 0.00 N ATOM 2 CA GLY A 1 -6.899 23.252 9.091 1.00 0.00 C ATOM 3 C GLY A 1 -6.382 23.493 10.496 1.00 0.00 C ATOM 4 O GLY A 1 -6.258 24.638 10.931 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.245 23.107 7.156 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.374 24.206 8.113 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.145 22.536 8.316 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.641 24.011 8.845 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.405 22.287 9.054 1.00 0.00 H new ATOM 8 N SER A 2 -6.082 22.412 11.208 1.00 0.00 N ATOM 9 CA SER A 2 -5.581 22.511 12.574 1.00 0.00 C ATOM 10 C SER A 2 -4.104 22.135 12.639 1.00 0.00 C ATOM 11 O SER A 2 -3.518 21.700 11.648 1.00 0.00 O ATOM 12 CB SER A 2 -6.391 21.605 13.504 1.00 0.00 C ATOM 13 OG SER A 2 -6.378 20.264 13.048 1.00 0.00 O ATOM 0 H SER A 2 -6.177 21.457 10.862 1.00 0.00 H new ATOM 0 HA SER A 2 -5.690 23.545 12.901 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.980 21.653 14.512 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.419 21.963 13.561 1.00 0.00 H new ATOM 0 HG SER A 2 -6.901 19.705 13.660 1.00 0.00 H new ATOM 19 N SER A 3 -3.508 22.306 13.815 1.00 0.00 N ATOM 20 CA SER A 3 -2.098 21.989 14.011 1.00 0.00 C ATOM 21 C SER A 3 -1.934 20.609 14.642 1.00 0.00 C ATOM 22 O SER A 3 -1.981 20.463 15.863 1.00 0.00 O ATOM 23 CB SER A 3 -1.433 23.048 14.892 1.00 0.00 C ATOM 24 OG SER A 3 -1.001 24.155 14.120 1.00 0.00 O ATOM 0 H SER A 3 -3.980 22.662 14.646 1.00 0.00 H new ATOM 0 HA SER A 3 -1.613 21.983 13.035 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.135 23.384 15.655 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.582 22.610 15.413 1.00 0.00 H new ATOM 0 HG SER A 3 -0.581 24.819 14.706 1.00 0.00 H new ATOM 30 N GLY A 4 -1.741 19.599 13.800 1.00 0.00 N ATOM 31 CA GLY A 4 -1.573 18.244 14.293 1.00 0.00 C ATOM 32 C GLY A 4 -1.319 17.249 13.178 1.00 0.00 C ATOM 33 O GLY A 4 -0.593 17.543 12.228 1.00 0.00 O ATOM 0 H GLY A 4 -1.698 19.694 12.785 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.741 18.217 14.996 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.466 17.948 14.844 1.00 0.00 H new ATOM 37 N SER A 5 -1.915 16.067 13.294 1.00 0.00 N ATOM 38 CA SER A 5 -1.745 15.023 12.290 1.00 0.00 C ATOM 39 C SER A 5 -2.956 14.956 11.365 1.00 0.00 C ATOM 40 O SER A 5 -4.099 15.042 11.814 1.00 0.00 O ATOM 41 CB SER A 5 -1.529 13.667 12.966 1.00 0.00 C ATOM 42 OG SER A 5 -2.592 13.364 13.852 1.00 0.00 O ATOM 0 H SER A 5 -2.520 15.808 14.073 1.00 0.00 H new ATOM 0 HA SER A 5 -0.867 15.267 11.692 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.450 12.888 12.208 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.586 13.676 13.513 1.00 0.00 H new ATOM 0 HG SER A 5 -2.431 12.492 14.270 1.00 0.00 H new ATOM 48 N SER A 6 -2.696 14.801 10.071 1.00 0.00 N ATOM 49 CA SER A 6 -3.764 14.726 9.081 1.00 0.00 C ATOM 50 C SER A 6 -4.309 13.304 8.976 1.00 0.00 C ATOM 51 O SER A 6 -5.520 13.091 8.974 1.00 0.00 O ATOM 52 CB SER A 6 -3.255 15.190 7.715 1.00 0.00 C ATOM 53 OG SER A 6 -4.331 15.448 6.830 1.00 0.00 O ATOM 0 H SER A 6 -1.755 14.725 9.684 1.00 0.00 H new ATOM 0 HA SER A 6 -4.571 15.384 9.403 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.654 16.092 7.834 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.604 14.427 7.288 1.00 0.00 H new ATOM 0 HG SER A 6 -3.979 15.745 5.965 1.00 0.00 H new ATOM 59 N GLY A 7 -3.403 12.335 8.890 1.00 0.00 N ATOM 60 CA GLY A 7 -3.811 10.946 8.786 1.00 0.00 C ATOM 61 C GLY A 7 -3.312 10.289 7.514 1.00 0.00 C ATOM 62 O GLY A 7 -3.082 10.960 6.508 1.00 0.00 O ATOM 0 H GLY A 7 -2.394 12.487 8.890 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.435 10.395 9.648 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.899 10.887 8.819 1.00 0.00 H new ATOM 66 N VAL A 8 -3.143 8.971 7.558 1.00 0.00 N ATOM 67 CA VAL A 8 -2.668 8.222 6.400 1.00 0.00 C ATOM 68 C VAL A 8 -3.561 8.459 5.188 1.00 0.00 C ATOM 69 O VAL A 8 -4.740 8.108 5.195 1.00 0.00 O ATOM 70 CB VAL A 8 -2.610 6.711 6.694 1.00 0.00 C ATOM 71 CG1 VAL A 8 -1.961 5.967 5.537 1.00 0.00 C ATOM 72 CG2 VAL A 8 -1.863 6.450 7.993 1.00 0.00 C ATOM 0 H VAL A 8 -3.328 8.400 8.383 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.662 8.581 6.182 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.629 6.340 6.807 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.929 4.901 5.762 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.542 6.128 4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.947 6.338 5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.831 5.378 8.185 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.846 6.834 7.911 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.375 6.951 8.814 1.00 0.00 H new ATOM 82 N ASN A 9 -2.991 9.057 4.147 1.00 0.00 N ATOM 83 CA ASN A 9 -3.736 9.341 2.926 1.00 0.00 C ATOM 84 C ASN A 9 -4.724 8.221 2.618 1.00 0.00 C ATOM 85 O ASN A 9 -4.332 7.070 2.423 1.00 0.00 O ATOM 86 CB ASN A 9 -2.775 9.527 1.749 1.00 0.00 C ATOM 87 CG ASN A 9 -3.373 10.376 0.644 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.475 10.108 0.167 1.00 0.00 O ATOM 89 ND2 ASN A 9 -2.645 11.408 0.232 1.00 0.00 N ATOM 0 H ASN A 9 -2.016 9.354 4.125 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.296 10.263 3.078 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.856 9.992 2.104 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.504 8.551 1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.995 12.016 -0.509 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.736 11.593 0.656 1.00 0.00 H new ATOM 96 N ARG A 10 -6.007 8.566 2.576 1.00 0.00 N ATOM 97 CA ARG A 10 -7.052 7.589 2.293 1.00 0.00 C ATOM 98 C ARG A 10 -7.101 7.262 0.803 1.00 0.00 C ATOM 99 O ARG A 10 -7.465 6.153 0.414 1.00 0.00 O ATOM 100 CB ARG A 10 -8.411 8.116 2.755 1.00 0.00 C ATOM 101 CG ARG A 10 -8.743 7.765 4.196 1.00 0.00 C ATOM 102 CD ARG A 10 -8.059 8.712 5.171 1.00 0.00 C ATOM 103 NE ARG A 10 -8.064 8.189 6.535 1.00 0.00 N ATOM 104 CZ ARG A 10 -9.126 8.222 7.332 1.00 0.00 C ATOM 105 NH1 ARG A 10 -10.264 8.750 6.902 1.00 0.00 N ATOM 106 NH2 ARG A 10 -9.052 7.727 8.560 1.00 0.00 N ATOM 0 H ARG A 10 -6.348 9.514 2.734 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.819 6.676 2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.429 9.200 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.187 7.714 2.104 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.822 7.807 4.343 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.433 6.741 4.403 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.031 8.881 4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.562 9.679 5.151 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.204 7.775 6.895 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.325 9.131 5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.079 8.775 7.515 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.178 7.320 8.894 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.869 7.753 9.171 1.00 0.00 H new ATOM 120 N GLN A 11 -6.732 8.235 -0.023 1.00 0.00 N ATOM 121 CA GLN A 11 -6.736 8.051 -1.470 1.00 0.00 C ATOM 122 C GLN A 11 -5.663 7.053 -1.894 1.00 0.00 C ATOM 123 O GLN A 11 -5.936 6.112 -2.638 1.00 0.00 O ATOM 124 CB GLN A 11 -6.512 9.389 -2.177 1.00 0.00 C ATOM 125 CG GLN A 11 -7.766 10.243 -2.272 1.00 0.00 C ATOM 126 CD GLN A 11 -7.478 11.650 -2.759 1.00 0.00 C ATOM 127 OE1 GLN A 11 -6.386 12.179 -2.554 1.00 0.00 O ATOM 128 NE2 GLN A 11 -8.460 12.264 -3.409 1.00 0.00 N ATOM 0 H GLN A 11 -6.427 9.158 0.284 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.710 7.655 -1.758 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.741 9.947 -1.645 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.133 9.201 -3.182 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.475 9.766 -2.949 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.243 10.292 -1.293 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.350 11.788 -3.557 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.324 13.212 -3.761 1.00 0.00 H new ATOM 137 N MET A 12 -4.441 7.266 -1.415 1.00 0.00 N ATOM 138 CA MET A 12 -3.328 6.384 -1.744 1.00 0.00 C ATOM 139 C MET A 12 -3.673 4.932 -1.431 1.00 0.00 C ATOM 140 O MET A 12 -3.065 4.008 -1.974 1.00 0.00 O ATOM 141 CB MET A 12 -2.074 6.800 -0.972 1.00 0.00 C ATOM 142 CG MET A 12 -1.649 8.236 -1.233 1.00 0.00 C ATOM 143 SD MET A 12 -0.249 8.742 -0.215 1.00 0.00 S ATOM 144 CE MET A 12 0.878 9.351 -1.466 1.00 0.00 C ATOM 0 H MET A 12 -4.197 8.041 -0.798 1.00 0.00 H new ATOM 0 HA MET A 12 -3.133 6.470 -2.813 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.255 6.671 0.095 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.255 6.133 -1.239 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.387 8.348 -2.285 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.491 8.901 -1.042 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.892 9.366 -1.066 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.841 8.698 -2.338 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.588 10.361 -1.757 1.00 0.00 H new ATOM 154 N LEU A 13 -4.651 4.737 -0.554 1.00 0.00 N ATOM 155 CA LEU A 13 -5.077 3.396 -0.168 1.00 0.00 C ATOM 156 C LEU A 13 -5.935 2.763 -1.258 1.00 0.00 C ATOM 157 O LEU A 13 -5.603 1.701 -1.784 1.00 0.00 O ATOM 158 CB LEU A 13 -5.858 3.446 1.147 1.00 0.00 C ATOM 159 CG LEU A 13 -6.222 2.095 1.763 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.428 1.495 1.059 1.00 0.00 C ATOM 161 CD2 LEU A 13 -5.036 1.143 1.699 1.00 0.00 C ATOM 0 H LEU A 13 -5.164 5.490 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.186 2.784 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.271 4.008 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.778 4.006 0.979 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.480 2.252 2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.672 0.534 1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.279 2.169 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.199 1.352 0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.313 0.186 2.142 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.747 0.991 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.198 1.569 2.250 1.00 0.00 H new ATOM 173 N GLN A 14 -7.039 3.423 -1.593 1.00 0.00 N ATOM 174 CA GLN A 14 -7.944 2.925 -2.623 1.00 0.00 C ATOM 175 C GLN A 14 -7.183 2.594 -3.902 1.00 0.00 C ATOM 176 O GLN A 14 -7.668 1.840 -4.746 1.00 0.00 O ATOM 177 CB GLN A 14 -9.035 3.956 -2.916 1.00 0.00 C ATOM 178 CG GLN A 14 -10.129 3.440 -3.836 1.00 0.00 C ATOM 179 CD GLN A 14 -10.992 2.381 -3.179 1.00 0.00 C ATOM 180 OE1 GLN A 14 -10.478 1.158 -3.109 1.00 0.00 O flip ATOM 181 NE2 GLN A 14 -12.108 2.657 -2.739 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.328 4.303 -1.167 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.409 2.012 -2.252 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.484 4.275 -1.975 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.579 4.837 -3.367 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.758 4.273 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.676 3.027 -4.737 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -12.464 3.610 -2.814 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -12.676 1.933 -2.300 1.00 0.00 H new ATOM 190 N GLU A 15 -5.990 3.163 -4.040 1.00 0.00 N ATOM 191 CA GLU A 15 -5.163 2.928 -5.218 1.00 0.00 C ATOM 192 C GLU A 15 -4.250 1.723 -5.011 1.00 0.00 C ATOM 193 O GLU A 15 -4.274 0.771 -5.792 1.00 0.00 O ATOM 194 CB GLU A 15 -4.325 4.168 -5.535 1.00 0.00 C ATOM 195 CG GLU A 15 -5.064 5.207 -6.362 1.00 0.00 C ATOM 196 CD GLU A 15 -6.520 5.343 -5.962 1.00 0.00 C ATOM 197 OE1 GLU A 15 -7.296 4.398 -6.221 1.00 0.00 O ATOM 198 OE2 GLU A 15 -6.884 6.392 -5.392 1.00 0.00 O ATOM 0 H GLU A 15 -5.574 3.790 -3.351 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.824 2.720 -6.059 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.999 4.625 -4.600 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.426 3.862 -6.071 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.569 6.172 -6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.004 4.936 -7.416 1.00 0.00 H new ATOM 205 N LEU A 16 -3.446 1.772 -3.954 1.00 0.00 N ATOM 206 CA LEU A 16 -2.524 0.685 -3.644 1.00 0.00 C ATOM 207 C LEU A 16 -3.271 -0.636 -3.493 1.00 0.00 C ATOM 208 O LEU A 16 -2.770 -1.692 -3.879 1.00 0.00 O ATOM 209 CB LEU A 16 -1.752 0.997 -2.361 1.00 0.00 C ATOM 210 CG LEU A 16 -2.480 0.700 -1.049 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.283 -0.752 -0.645 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.997 1.633 0.052 1.00 0.00 C ATOM 0 H LEU A 16 -3.414 2.552 -3.298 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.820 0.590 -4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.822 0.429 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.481 2.053 -2.372 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.546 0.871 -1.201 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.808 -0.944 0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.679 -1.403 -1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.220 -0.952 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.526 1.407 0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.926 1.495 0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.193 2.666 -0.235 1.00 0.00 H new ATOM 224 N VAL A 17 -4.474 -0.570 -2.931 1.00 0.00 N ATOM 225 CA VAL A 17 -5.292 -1.760 -2.732 1.00 0.00 C ATOM 226 C VAL A 17 -5.633 -2.421 -4.063 1.00 0.00 C ATOM 227 O VAL A 17 -5.648 -3.646 -4.173 1.00 0.00 O ATOM 228 CB VAL A 17 -6.598 -1.425 -1.988 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.559 -0.681 -2.902 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.241 -2.693 -1.444 1.00 0.00 C ATOM 0 H VAL A 17 -4.904 0.296 -2.605 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.705 -2.451 -2.127 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.359 -0.775 -1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.476 -0.453 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.097 0.247 -3.238 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.795 -1.303 -3.766 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.163 -2.438 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.467 -3.369 -2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.555 -3.181 -0.752 1.00 0.00 H new ATOM 240 N ASN A 18 -5.906 -1.600 -5.072 1.00 0.00 N ATOM 241 CA ASN A 18 -6.248 -2.105 -6.397 1.00 0.00 C ATOM 242 C ASN A 18 -5.242 -3.157 -6.854 1.00 0.00 C ATOM 243 O ASN A 18 -5.621 -4.243 -7.292 1.00 0.00 O ATOM 244 CB ASN A 18 -6.295 -0.956 -7.406 1.00 0.00 C ATOM 245 CG ASN A 18 -7.169 -1.275 -8.604 1.00 0.00 C ATOM 246 OD1 ASN A 18 -6.971 -2.284 -9.280 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.143 -0.412 -8.872 1.00 0.00 N ATOM 0 H ASN A 18 -5.897 -0.583 -4.998 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.232 -2.570 -6.339 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.671 -0.059 -6.914 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.284 -0.733 -7.746 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.763 -0.573 -9.666 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.271 0.412 -8.284 1.00 0.00 H new ATOM 254 N ALA A 19 -3.959 -2.827 -6.748 1.00 0.00 N ATOM 255 CA ALA A 19 -2.899 -3.744 -7.147 1.00 0.00 C ATOM 256 C ALA A 19 -3.113 -5.127 -6.543 1.00 0.00 C ATOM 257 O ALA A 19 -3.133 -6.130 -7.255 1.00 0.00 O ATOM 258 CB ALA A 19 -1.541 -3.191 -6.739 1.00 0.00 C ATOM 0 H ALA A 19 -3.629 -1.931 -6.389 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.927 -3.843 -8.232 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.759 -3.886 -7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.380 -2.228 -7.224 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.511 -3.062 -5.657 1.00 0.00 H new ATOM 264 N GLY A 20 -3.271 -5.174 -5.223 1.00 0.00 N ATOM 265 CA GLY A 20 -3.480 -6.440 -4.545 1.00 0.00 C ATOM 266 C GLY A 20 -2.936 -6.436 -3.130 1.00 0.00 C ATOM 267 O GLY A 20 -2.391 -7.438 -2.666 1.00 0.00 O ATOM 0 H GLY A 20 -3.258 -4.358 -4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.546 -6.664 -4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.000 -7.237 -5.113 1.00 0.00 H new ATOM 271 N CYS A 21 -3.082 -5.308 -2.445 1.00 0.00 N ATOM 272 CA CYS A 21 -2.599 -5.178 -1.075 1.00 0.00 C ATOM 273 C CYS A 21 -3.761 -5.019 -0.101 1.00 0.00 C ATOM 274 O CYS A 21 -4.616 -4.150 -0.275 1.00 0.00 O ATOM 275 CB CYS A 21 -1.652 -3.983 -0.958 1.00 0.00 C ATOM 276 SG CYS A 21 0.084 -4.382 -1.269 1.00 0.00 S ATOM 0 H CYS A 21 -3.531 -4.470 -2.815 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.057 -6.088 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.968 -3.213 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.742 -3.558 0.042 1.00 0.00 H new ATOM 0 HG CYS A 21 0.492 -5.255 -0.396 1.00 0.00 H new ATOM 282 N ASP A 22 -3.788 -5.864 0.924 1.00 0.00 N ATOM 283 CA ASP A 22 -4.846 -5.818 1.926 1.00 0.00 C ATOM 284 C ASP A 22 -5.062 -4.392 2.423 1.00 0.00 C ATOM 285 O ASP A 22 -4.115 -3.615 2.538 1.00 0.00 O ATOM 286 CB ASP A 22 -4.505 -6.735 3.102 1.00 0.00 C ATOM 287 CG ASP A 22 -5.719 -7.072 3.945 1.00 0.00 C ATOM 288 OD1 ASP A 22 -6.674 -6.267 3.959 1.00 0.00 O ATOM 289 OD2 ASP A 22 -5.714 -8.141 4.590 1.00 0.00 O ATOM 0 H ASP A 22 -3.089 -6.589 1.083 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.768 -6.165 1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.062 -7.656 2.724 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.754 -6.254 3.728 1.00 0.00 H new ATOM 294 N GLN A 23 -6.315 -4.056 2.715 1.00 0.00 N ATOM 295 CA GLN A 23 -6.654 -2.723 3.197 1.00 0.00 C ATOM 296 C GLN A 23 -6.011 -2.454 4.554 1.00 0.00 C ATOM 297 O GLN A 23 -5.308 -1.460 4.731 1.00 0.00 O ATOM 298 CB GLN A 23 -8.173 -2.566 3.300 1.00 0.00 C ATOM 299 CG GLN A 23 -8.652 -1.137 3.099 1.00 0.00 C ATOM 300 CD GLN A 23 -9.954 -0.851 3.821 1.00 0.00 C ATOM 301 OE1 GLN A 23 -10.487 -1.708 4.526 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.473 0.358 3.648 1.00 0.00 N ATOM 0 H GLN A 23 -7.111 -4.688 2.626 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.268 -1.997 2.482 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.647 -3.207 2.557 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.501 -2.916 4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.886 -0.448 3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.783 -0.948 2.033 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.997 1.037 3.055 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.348 0.608 4.109 1.00 0.00 H new ATOM 311 N GLU A 24 -6.257 -3.347 5.507 1.00 0.00 N ATOM 312 CA GLU A 24 -5.702 -3.205 6.848 1.00 0.00 C ATOM 313 C GLU A 24 -4.186 -3.041 6.795 1.00 0.00 C ATOM 314 O GLU A 24 -3.649 -2.007 7.190 1.00 0.00 O ATOM 315 CB GLU A 24 -6.065 -4.419 7.706 1.00 0.00 C ATOM 316 CG GLU A 24 -7.461 -4.956 7.440 1.00 0.00 C ATOM 317 CD GLU A 24 -8.080 -5.604 8.664 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.612 -6.691 9.062 1.00 0.00 O ATOM 319 OE2 GLU A 24 -9.032 -5.021 9.225 1.00 0.00 O ATOM 0 H GLU A 24 -6.837 -4.176 5.376 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.131 -2.310 7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.339 -5.212 7.525 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.984 -4.147 8.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.101 -4.141 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.418 -5.685 6.630 1.00 0.00 H new ATOM 326 N MET A 25 -3.503 -4.069 6.304 1.00 0.00 N ATOM 327 CA MET A 25 -2.049 -4.039 6.198 1.00 0.00 C ATOM 328 C MET A 25 -1.582 -2.779 5.476 1.00 0.00 C ATOM 329 O MET A 25 -0.687 -2.078 5.947 1.00 0.00 O ATOM 330 CB MET A 25 -1.544 -5.281 5.460 1.00 0.00 C ATOM 331 CG MET A 25 -0.072 -5.575 5.701 1.00 0.00 C ATOM 332 SD MET A 25 0.199 -6.625 7.142 1.00 0.00 S ATOM 333 CE MET A 25 1.044 -8.015 6.393 1.00 0.00 C ATOM 0 H MET A 25 -3.933 -4.933 5.973 1.00 0.00 H new ATOM 0 HA MET A 25 -1.636 -4.032 7.207 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.134 -6.143 5.771 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.710 -5.150 4.391 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.347 -6.060 4.819 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.465 -4.636 5.834 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.280 -8.753 7.159 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.401 -8.468 5.638 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.966 -7.671 5.925 1.00 0.00 H new ATOM 343 N ALA A 26 -2.194 -2.498 4.330 1.00 0.00 N ATOM 344 CA ALA A 26 -1.842 -1.322 3.544 1.00 0.00 C ATOM 345 C ALA A 26 -1.693 -0.092 4.434 1.00 0.00 C ATOM 346 O ALA A 26 -0.631 0.527 4.480 1.00 0.00 O ATOM 347 CB ALA A 26 -2.888 -1.073 2.468 1.00 0.00 C ATOM 0 H ALA A 26 -2.936 -3.069 3.925 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.882 -1.511 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.612 -0.192 1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.944 -1.938 1.807 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.859 -0.910 2.935 1.00 0.00 H new ATOM 353 N GLY A 27 -2.765 0.256 5.139 1.00 0.00 N ATOM 354 CA GLY A 27 -2.732 1.412 6.017 1.00 0.00 C ATOM 355 C GLY A 27 -1.396 1.573 6.713 1.00 0.00 C ATOM 356 O GLY A 27 -0.780 2.637 6.651 1.00 0.00 O ATOM 0 H GLY A 27 -3.655 -0.241 5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.947 2.310 5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.519 1.319 6.765 1.00 0.00 H new ATOM 360 N ARG A 28 -0.945 0.514 7.379 1.00 0.00 N ATOM 361 CA ARG A 28 0.326 0.545 8.092 1.00 0.00 C ATOM 362 C ARG A 28 1.462 0.955 7.161 1.00 0.00 C ATOM 363 O ARG A 28 2.068 2.012 7.332 1.00 0.00 O ATOM 364 CB ARG A 28 0.623 -0.825 8.705 1.00 0.00 C ATOM 365 CG ARG A 28 0.020 -1.018 10.087 1.00 0.00 C ATOM 366 CD ARG A 28 -1.466 -1.331 10.007 1.00 0.00 C ATOM 367 NE ARG A 28 -2.030 -1.642 11.318 1.00 0.00 N ATOM 368 CZ ARG A 28 -3.268 -2.090 11.497 1.00 0.00 C ATOM 369 NH1 ARG A 28 -4.066 -2.279 10.455 1.00 0.00 N ATOM 370 NH2 ARG A 28 -3.710 -2.350 12.721 1.00 0.00 N ATOM 0 H ARG A 28 -1.441 -0.375 7.439 1.00 0.00 H new ATOM 0 HA ARG A 28 0.249 1.284 8.889 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.243 -1.601 8.041 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.703 -0.959 8.767 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.537 -1.829 10.601 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.172 -0.117 10.681 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.994 -0.479 9.578 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.623 -2.175 9.335 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.442 -1.508 12.140 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.730 -2.080 9.513 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.016 -2.623 10.596 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.099 -2.206 13.525 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.661 -2.694 12.858 1.00 0.00 H new ATOM 384 N ALA A 29 1.747 0.110 6.175 1.00 0.00 N ATOM 385 CA ALA A 29 2.809 0.385 5.216 1.00 0.00 C ATOM 386 C ALA A 29 2.760 1.834 4.743 1.00 0.00 C ATOM 387 O ALA A 29 3.786 2.514 4.683 1.00 0.00 O ATOM 388 CB ALA A 29 2.708 -0.563 4.030 1.00 0.00 C ATOM 0 H ALA A 29 1.257 -0.771 6.020 1.00 0.00 H new ATOM 0 HA ALA A 29 3.765 0.225 5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.508 -0.346 3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.801 -1.592 4.378 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.743 -0.431 3.540 1.00 0.00 H new ATOM 394 N LEU A 30 1.563 2.302 4.407 1.00 0.00 N ATOM 395 CA LEU A 30 1.380 3.671 3.938 1.00 0.00 C ATOM 396 C LEU A 30 1.935 4.671 4.948 1.00 0.00 C ATOM 397 O LEU A 30 2.614 5.630 4.580 1.00 0.00 O ATOM 398 CB LEU A 30 -0.103 3.952 3.688 1.00 0.00 C ATOM 399 CG LEU A 30 -0.633 3.572 2.305 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.154 3.590 2.293 1.00 0.00 C ATOM 401 CD2 LEU A 30 -0.078 4.511 1.244 1.00 0.00 C ATOM 0 H LEU A 30 0.704 1.753 4.451 1.00 0.00 H new ATOM 0 HA LEU A 30 1.928 3.785 3.002 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.685 3.417 4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.282 5.016 3.844 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.300 2.560 2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.513 3.317 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.532 2.876 3.025 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.508 4.590 2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.466 4.225 0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.380 5.534 1.469 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.010 4.448 1.235 1.00 0.00 H new ATOM 413 N LYS A 31 1.642 4.440 6.223 1.00 0.00 N ATOM 414 CA LYS A 31 2.114 5.317 7.288 1.00 0.00 C ATOM 415 C LYS A 31 3.617 5.158 7.499 1.00 0.00 C ATOM 416 O LYS A 31 4.360 6.138 7.489 1.00 0.00 O ATOM 417 CB LYS A 31 1.371 5.017 8.592 1.00 0.00 C ATOM 418 CG LYS A 31 1.862 5.834 9.774 1.00 0.00 C ATOM 419 CD LYS A 31 0.750 6.086 10.778 1.00 0.00 C ATOM 420 CE LYS A 31 0.133 4.784 11.266 1.00 0.00 C ATOM 421 NZ LYS A 31 0.834 4.253 12.467 1.00 0.00 N ATOM 0 H LYS A 31 1.079 3.652 6.544 1.00 0.00 H new ATOM 0 HA LYS A 31 1.913 6.346 6.991 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.308 5.207 8.446 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.476 3.957 8.825 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.683 5.310 10.263 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.257 6.786 9.420 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.145 6.643 11.627 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.021 6.706 10.320 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.919 4.947 11.502 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.170 4.043 10.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.383 3.365 12.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.832 4.073 12.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.777 4.949 13.238 1.00 0.00 H new ATOM 435 N GLN A 32 4.055 3.917 7.688 1.00 0.00 N ATOM 436 CA GLN A 32 5.469 3.631 7.900 1.00 0.00 C ATOM 437 C GLN A 32 6.334 4.394 6.902 1.00 0.00 C ATOM 438 O GLN A 32 7.276 5.090 7.284 1.00 0.00 O ATOM 439 CB GLN A 32 5.731 2.129 7.777 1.00 0.00 C ATOM 440 CG GLN A 32 7.124 1.716 8.223 1.00 0.00 C ATOM 441 CD GLN A 32 7.283 1.733 9.730 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.673 2.550 10.421 1.00 0.00 O ATOM 443 NE2 GLN A 32 8.106 0.830 10.249 1.00 0.00 N ATOM 0 H GLN A 32 3.452 3.095 7.699 1.00 0.00 H new ATOM 0 HA GLN A 32 5.733 3.957 8.906 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.993 1.590 8.372 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.586 1.827 6.740 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.339 0.715 7.850 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.858 2.387 7.776 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.591 0.172 9.639 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.253 0.794 11.258 1.00 0.00 H new ATOM 452 N THR A 33 6.009 4.259 5.620 1.00 0.00 N ATOM 453 CA THR A 33 6.757 4.933 4.567 1.00 0.00 C ATOM 454 C THR A 33 6.668 6.448 4.712 1.00 0.00 C ATOM 455 O THR A 33 7.655 7.159 4.529 1.00 0.00 O ATOM 456 CB THR A 33 6.247 4.532 3.170 1.00 0.00 C ATOM 457 OG1 THR A 33 4.870 4.897 3.028 1.00 0.00 O ATOM 458 CG2 THR A 33 6.407 3.036 2.944 1.00 0.00 C ATOM 0 H THR A 33 5.232 3.688 5.286 1.00 0.00 H new ATOM 0 HA THR A 33 7.796 4.621 4.670 1.00 0.00 H new ATOM 0 HB THR A 33 6.841 5.061 2.425 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.309 4.246 3.498 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.040 2.777 1.951 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.460 2.767 3.023 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.836 2.491 3.696 1.00 0.00 H new ATOM 466 N GLY A 34 5.476 6.937 5.044 1.00 0.00 N ATOM 467 CA GLY A 34 5.280 8.365 5.209 1.00 0.00 C ATOM 468 C GLY A 34 4.372 8.952 4.147 1.00 0.00 C ATOM 469 O GLY A 34 4.646 10.025 3.610 1.00 0.00 O ATOM 0 H GLY A 34 4.643 6.369 5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.855 8.559 6.194 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.247 8.868 5.175 1.00 0.00 H new ATOM 473 N SER A 35 3.287 8.247 3.843 1.00 0.00 N ATOM 474 CA SER A 35 2.337 8.702 2.834 1.00 0.00 C ATOM 475 C SER A 35 3.064 9.178 1.580 1.00 0.00 C ATOM 476 O SER A 35 2.695 10.189 0.982 1.00 0.00 O ATOM 477 CB SER A 35 1.469 9.830 3.393 1.00 0.00 C ATOM 478 OG SER A 35 2.235 11.002 3.615 1.00 0.00 O ATOM 0 H SER A 35 3.044 7.358 4.281 1.00 0.00 H new ATOM 0 HA SER A 35 1.698 7.861 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.659 10.048 2.698 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.009 9.510 4.328 1.00 0.00 H new ATOM 0 HG SER A 35 3.138 10.876 3.255 1.00 0.00 H new ATOM 484 N ARG A 36 4.099 8.442 1.188 1.00 0.00 N ATOM 485 CA ARG A 36 4.879 8.789 0.006 1.00 0.00 C ATOM 486 C ARG A 36 4.349 8.063 -1.227 1.00 0.00 C ATOM 487 O ARG A 36 3.360 7.334 -1.153 1.00 0.00 O ATOM 488 CB ARG A 36 6.353 8.441 0.222 1.00 0.00 C ATOM 489 CG ARG A 36 6.600 6.961 0.465 1.00 0.00 C ATOM 490 CD ARG A 36 8.082 6.627 0.401 1.00 0.00 C ATOM 491 NE ARG A 36 8.783 7.008 1.625 1.00 0.00 N ATOM 492 CZ ARG A 36 10.106 7.050 1.731 1.00 0.00 C ATOM 493 NH1 ARG A 36 10.868 6.737 0.693 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.670 7.407 2.878 1.00 0.00 N ATOM 0 H ARG A 36 4.417 7.602 1.671 1.00 0.00 H new ATOM 0 HA ARG A 36 4.786 9.863 -0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.924 8.757 -0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.731 9.008 1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.204 6.680 1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.061 6.374 -0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.205 5.557 0.231 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.533 7.139 -0.449 1.00 0.00 H new ATOM 0 HE ARG A 36 8.226 7.255 2.443 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.439 6.463 -0.191 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.884 6.770 0.778 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.087 7.649 3.679 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.686 7.439 2.958 1.00 0.00 H new ATOM 508 N SER A 37 5.014 8.268 -2.359 1.00 0.00 N ATOM 509 CA SER A 37 4.608 7.636 -3.610 1.00 0.00 C ATOM 510 C SER A 37 4.061 6.235 -3.358 1.00 0.00 C ATOM 511 O SER A 37 4.639 5.459 -2.596 1.00 0.00 O ATOM 512 CB SER A 37 5.789 7.569 -4.579 1.00 0.00 C ATOM 513 OG SER A 37 6.374 8.847 -4.761 1.00 0.00 O ATOM 0 H SER A 37 5.836 8.867 -2.436 1.00 0.00 H new ATOM 0 HA SER A 37 3.818 8.241 -4.054 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.537 6.874 -4.197 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.453 7.179 -5.540 1.00 0.00 H new ATOM 0 HG SER A 37 7.128 8.776 -5.383 1.00 0.00 H new ATOM 519 N ILE A 38 2.943 5.918 -4.002 1.00 0.00 N ATOM 520 CA ILE A 38 2.318 4.610 -3.849 1.00 0.00 C ATOM 521 C ILE A 38 3.325 3.489 -4.085 1.00 0.00 C ATOM 522 O ILE A 38 3.399 2.537 -3.309 1.00 0.00 O ATOM 523 CB ILE A 38 1.135 4.434 -4.820 1.00 0.00 C ATOM 524 CG1 ILE A 38 0.108 5.549 -4.613 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.490 3.070 -4.627 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.836 5.725 -5.782 1.00 0.00 C ATOM 0 H ILE A 38 2.451 6.549 -4.635 1.00 0.00 H new ATOM 0 HA ILE A 38 1.949 4.555 -2.825 1.00 0.00 H new ATOM 0 HB ILE A 38 1.510 4.495 -5.842 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.473 5.335 -3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.633 6.488 -4.436 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.344 2.961 -5.320 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.226 2.289 -4.819 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.125 2.981 -3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.536 6.532 -5.566 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.265 5.970 -6.677 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.388 4.800 -5.946 1.00 0.00 H new ATOM 538 N GLU A 39 4.098 3.611 -5.159 1.00 0.00 N ATOM 539 CA GLU A 39 5.101 2.608 -5.495 1.00 0.00 C ATOM 540 C GLU A 39 5.845 2.142 -4.247 1.00 0.00 C ATOM 541 O GLU A 39 5.893 0.949 -3.949 1.00 0.00 O ATOM 542 CB GLU A 39 6.095 3.169 -6.514 1.00 0.00 C ATOM 543 CG GLU A 39 5.458 3.549 -7.840 1.00 0.00 C ATOM 544 CD GLU A 39 6.478 3.726 -8.948 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.310 2.815 -9.141 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.443 4.777 -9.623 1.00 0.00 O ATOM 0 H GLU A 39 4.049 4.394 -5.811 1.00 0.00 H new ATOM 0 HA GLU A 39 4.588 1.752 -5.932 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.581 4.047 -6.089 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.875 2.429 -6.694 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.743 2.779 -8.129 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.897 4.475 -7.717 1.00 0.00 H new ATOM 553 N ALA A 40 6.423 3.093 -3.521 1.00 0.00 N ATOM 554 CA ALA A 40 7.163 2.782 -2.304 1.00 0.00 C ATOM 555 C ALA A 40 6.363 1.852 -1.398 1.00 0.00 C ATOM 556 O ALA A 40 6.824 0.767 -1.044 1.00 0.00 O ATOM 557 CB ALA A 40 7.524 4.061 -1.564 1.00 0.00 C ATOM 0 H ALA A 40 6.393 4.085 -3.754 1.00 0.00 H new ATOM 0 HA ALA A 40 8.082 2.269 -2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.076 3.813 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.142 4.690 -2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.613 4.597 -1.299 1.00 0.00 H new ATOM 563 N ALA A 41 5.163 2.285 -1.025 1.00 0.00 N ATOM 564 CA ALA A 41 4.299 1.490 -0.161 1.00 0.00 C ATOM 565 C ALA A 41 4.315 0.021 -0.570 1.00 0.00 C ATOM 566 O ALA A 41 4.597 -0.858 0.246 1.00 0.00 O ATOM 567 CB ALA A 41 2.878 2.033 -0.193 1.00 0.00 C ATOM 0 H ALA A 41 4.767 3.182 -1.308 1.00 0.00 H new ATOM 0 HA ALA A 41 4.681 1.561 0.857 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.243 1.430 0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.875 3.066 0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.496 1.992 -1.213 1.00 0.00 H new ATOM 573 N LEU A 42 4.011 -0.239 -1.836 1.00 0.00 N ATOM 574 CA LEU A 42 3.990 -1.603 -2.353 1.00 0.00 C ATOM 575 C LEU A 42 5.337 -2.287 -2.141 1.00 0.00 C ATOM 576 O LEU A 42 5.400 -3.421 -1.668 1.00 0.00 O ATOM 577 CB LEU A 42 3.636 -1.600 -3.842 1.00 0.00 C ATOM 578 CG LEU A 42 2.184 -1.268 -4.185 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.089 -0.674 -5.582 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.311 -2.509 -4.070 1.00 0.00 C ATOM 0 H LEU A 42 3.776 0.476 -2.524 1.00 0.00 H new ATOM 0 HA LEU A 42 3.230 -2.161 -1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.281 -0.881 -4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.870 -2.582 -4.253 1.00 0.00 H new ATOM 0 HG LEU A 42 1.822 -0.527 -3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.048 -0.444 -5.809 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.682 0.240 -5.630 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.469 -1.392 -6.309 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.281 -2.253 -4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.671 -3.272 -4.759 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.355 -2.891 -3.050 1.00 0.00 H new ATOM 592 N GLU A 43 6.412 -1.587 -2.491 1.00 0.00 N ATOM 593 CA GLU A 43 7.758 -2.127 -2.336 1.00 0.00 C ATOM 594 C GLU A 43 7.992 -2.603 -0.905 1.00 0.00 C ATOM 595 O GLU A 43 8.322 -3.766 -0.672 1.00 0.00 O ATOM 596 CB GLU A 43 8.801 -1.073 -2.713 1.00 0.00 C ATOM 597 CG GLU A 43 9.053 -0.973 -4.208 1.00 0.00 C ATOM 598 CD GLU A 43 9.976 -2.063 -4.718 1.00 0.00 C ATOM 599 OE1 GLU A 43 9.623 -3.253 -4.576 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.051 -1.727 -5.257 1.00 0.00 O ATOM 0 H GLU A 43 6.377 -0.646 -2.883 1.00 0.00 H new ATOM 0 HA GLU A 43 7.858 -2.982 -3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.474 -0.102 -2.343 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.739 -1.306 -2.210 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.102 -1.030 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.487 0.001 -4.435 1.00 0.00 H new ATOM 607 N TYR A 44 7.821 -1.694 0.049 1.00 0.00 N ATOM 608 CA TYR A 44 8.017 -2.019 1.457 1.00 0.00 C ATOM 609 C TYR A 44 7.427 -3.386 1.788 1.00 0.00 C ATOM 610 O TYR A 44 8.109 -4.252 2.338 1.00 0.00 O ATOM 611 CB TYR A 44 7.378 -0.947 2.342 1.00 0.00 C ATOM 612 CG TYR A 44 7.518 -1.223 3.822 1.00 0.00 C ATOM 613 CD1 TYR A 44 8.743 -1.084 4.462 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.424 -1.621 4.581 1.00 0.00 C ATOM 615 CE1 TYR A 44 8.875 -1.335 5.814 1.00 0.00 C ATOM 616 CE2 TYR A 44 6.546 -1.873 5.934 1.00 0.00 C ATOM 617 CZ TYR A 44 7.774 -1.729 6.546 1.00 0.00 C ATOM 618 OH TYR A 44 7.901 -1.979 7.893 1.00 0.00 O ATOM 0 H TYR A 44 7.547 -0.727 -0.127 1.00 0.00 H new ATOM 0 HA TYR A 44 9.089 -2.050 1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 44 7.833 0.018 2.116 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.320 -0.866 2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.607 -0.774 3.893 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.461 -1.735 4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.835 -1.223 6.296 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.685 -2.181 6.509 1.00 0.00 H new ATOM 0 HH TYR A 44 7.032 -2.245 8.260 1.00 0.00 H new ATOM 628 N ILE A 45 6.156 -3.573 1.448 1.00 0.00 N ATOM 629 CA ILE A 45 5.474 -4.835 1.707 1.00 0.00 C ATOM 630 C ILE A 45 6.200 -5.999 1.041 1.00 0.00 C ATOM 631 O ILE A 45 6.518 -6.997 1.687 1.00 0.00 O ATOM 632 CB ILE A 45 4.017 -4.800 1.210 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.266 -3.628 1.845 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.319 -6.115 1.523 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.159 -3.076 0.974 1.00 0.00 C ATOM 0 H ILE A 45 5.578 -2.867 0.993 1.00 0.00 H new ATOM 0 HA ILE A 45 5.477 -4.979 2.787 1.00 0.00 H new ATOM 0 HB ILE A 45 4.021 -4.661 0.129 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.842 -3.951 2.796 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.975 -2.830 2.067 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.290 -6.075 1.166 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.843 -6.932 1.028 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.323 -6.281 2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.670 -2.248 1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.579 -2.722 0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.429 -3.860 0.773 1.00 0.00 H new ATOM 647 N SER A 46 6.460 -5.862 -0.256 1.00 0.00 N ATOM 648 CA SER A 46 7.147 -6.903 -1.011 1.00 0.00 C ATOM 649 C SER A 46 8.452 -7.299 -0.328 1.00 0.00 C ATOM 650 O SER A 46 8.794 -8.479 -0.251 1.00 0.00 O ATOM 651 CB SER A 46 7.428 -6.426 -2.437 1.00 0.00 C ATOM 652 OG SER A 46 8.020 -7.455 -3.211 1.00 0.00 O ATOM 0 H SER A 46 6.205 -5.041 -0.805 1.00 0.00 H new ATOM 0 HA SER A 46 6.498 -7.778 -1.049 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.498 -6.103 -2.906 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.089 -5.560 -2.411 1.00 0.00 H new ATOM 0 HG SER A 46 8.188 -7.126 -4.119 1.00 0.00 H new ATOM 658 N LYS A 47 9.179 -6.302 0.167 1.00 0.00 N ATOM 659 CA LYS A 47 10.447 -6.543 0.845 1.00 0.00 C ATOM 660 C LYS A 47 10.231 -7.311 2.145 1.00 0.00 C ATOM 661 O LYS A 47 10.760 -8.408 2.323 1.00 0.00 O ATOM 662 CB LYS A 47 11.153 -5.217 1.135 1.00 0.00 C ATOM 663 CG LYS A 47 11.856 -4.624 -0.074 1.00 0.00 C ATOM 664 CD LYS A 47 12.342 -3.211 0.200 1.00 0.00 C ATOM 665 CE LYS A 47 13.624 -3.212 1.019 1.00 0.00 C ATOM 666 NZ LYS A 47 14.834 -3.289 0.155 1.00 0.00 N ATOM 0 H LYS A 47 8.911 -5.319 0.111 1.00 0.00 H new ATOM 0 HA LYS A 47 11.074 -7.145 0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.422 -4.500 1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.883 -5.370 1.930 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.702 -5.254 -0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.175 -4.617 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.513 -2.694 -0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.569 -2.656 0.732 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.668 -2.308 1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 47 13.615 -4.057 1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.687 -3.287 0.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.805 -4.164 -0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.857 -2.469 -0.484 1.00 0.00 H new ATOM 680 N MET A 48 9.451 -6.728 3.049 1.00 0.00 N ATOM 681 CA MET A 48 9.164 -7.361 4.332 1.00 0.00 C ATOM 682 C MET A 48 8.954 -8.862 4.163 1.00 0.00 C ATOM 683 O MET A 48 9.543 -9.666 4.886 1.00 0.00 O ATOM 684 CB MET A 48 7.925 -6.729 4.970 1.00 0.00 C ATOM 685 CG MET A 48 7.790 -7.024 6.455 1.00 0.00 C ATOM 686 SD MET A 48 6.167 -6.584 7.105 1.00 0.00 S ATOM 687 CE MET A 48 5.476 -8.207 7.416 1.00 0.00 C ATOM 0 H MET A 48 9.007 -5.819 2.918 1.00 0.00 H new ATOM 0 HA MET A 48 10.021 -7.204 4.987 1.00 0.00 H new ATOM 0 HB2 MET A 48 7.962 -5.649 4.824 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.036 -7.090 4.454 1.00 0.00 H new ATOM 0 HG2 MET A 48 7.971 -8.085 6.629 1.00 0.00 H new ATOM 0 HG3 MET A 48 8.557 -6.476 7.002 1.00 0.00 H new ATOM 0 HE1 MET A 48 4.470 -8.102 7.822 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.434 -8.769 6.483 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.103 -8.738 8.132 1.00 0.00 H new ATOM 697 N SER A 49 8.111 -9.233 3.204 1.00 0.00 N ATOM 698 CA SER A 49 7.820 -10.638 2.944 1.00 0.00 C ATOM 699 C SER A 49 8.779 -11.207 1.902 1.00 0.00 C ATOM 700 O SER A 49 8.895 -10.680 0.796 1.00 0.00 O ATOM 701 CB SER A 49 6.376 -10.802 2.468 1.00 0.00 C ATOM 702 OG SER A 49 5.459 -10.478 3.499 1.00 0.00 O ATOM 0 H SER A 49 7.618 -8.580 2.595 1.00 0.00 H new ATOM 0 HA SER A 49 7.953 -11.190 3.875 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.199 -10.160 1.605 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.212 -11.829 2.141 1.00 0.00 H new ATOM 0 HG SER A 49 4.543 -10.589 3.169 1.00 0.00 H new ATOM 708 N GLY A 50 9.464 -12.287 2.264 1.00 0.00 N ATOM 709 CA GLY A 50 10.404 -12.910 1.351 1.00 0.00 C ATOM 710 C GLY A 50 11.743 -12.200 1.322 1.00 0.00 C ATOM 711 O GLY A 50 12.142 -11.622 0.311 1.00 0.00 O ATOM 0 H GLY A 50 9.385 -12.742 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 50 10.554 -13.950 1.643 1.00 0.00 H new ATOM 0 HA3 GLY A 50 9.979 -12.919 0.347 1.00 0.00 H new ATOM 715 N PRO A 51 12.460 -12.236 2.455 1.00 0.00 N ATOM 716 CA PRO A 51 13.772 -11.594 2.582 1.00 0.00 C ATOM 717 C PRO A 51 14.846 -12.304 1.763 1.00 0.00 C ATOM 718 O PRO A 51 15.176 -13.460 2.025 1.00 0.00 O ATOM 719 CB PRO A 51 14.079 -11.706 4.077 1.00 0.00 C ATOM 720 CG PRO A 51 13.294 -12.885 4.538 1.00 0.00 C ATOM 721 CD PRO A 51 12.046 -12.906 3.699 1.00 0.00 C ATOM 0 HA PRO A 51 13.762 -10.569 2.211 1.00 0.00 H new ATOM 0 HB2 PRO A 51 15.145 -11.847 4.253 1.00 0.00 H new ATOM 0 HB3 PRO A 51 13.785 -10.802 4.610 1.00 0.00 H new ATOM 0 HG2 PRO A 51 13.864 -13.806 4.413 1.00 0.00 H new ATOM 0 HG3 PRO A 51 13.051 -12.802 5.597 1.00 0.00 H new ATOM 0 HD2 PRO A 51 11.704 -13.924 3.513 1.00 0.00 H new ATOM 0 HD3 PRO A 51 11.226 -12.379 4.186 1.00 0.00 H new ATOM 729 N SER A 52 15.387 -11.603 0.772 1.00 0.00 N ATOM 730 CA SER A 52 16.422 -12.168 -0.087 1.00 0.00 C ATOM 731 C SER A 52 17.812 -11.849 0.455 1.00 0.00 C ATOM 732 O SER A 52 18.275 -10.711 0.376 1.00 0.00 O ATOM 733 CB SER A 52 16.281 -11.629 -1.512 1.00 0.00 C ATOM 734 OG SER A 52 17.303 -12.137 -2.352 1.00 0.00 O ATOM 0 H SER A 52 15.126 -10.644 0.544 1.00 0.00 H new ATOM 0 HA SER A 52 16.297 -13.251 -0.102 1.00 0.00 H new ATOM 0 HB2 SER A 52 15.306 -11.904 -1.913 1.00 0.00 H new ATOM 0 HB3 SER A 52 16.325 -10.540 -1.498 1.00 0.00 H new ATOM 0 HG SER A 52 17.190 -11.779 -3.257 1.00 0.00 H new ATOM 740 N SER A 53 18.472 -12.862 1.006 1.00 0.00 N ATOM 741 CA SER A 53 19.808 -12.690 1.566 1.00 0.00 C ATOM 742 C SER A 53 20.838 -12.488 0.459 1.00 0.00 C ATOM 743 O SER A 53 21.244 -13.439 -0.208 1.00 0.00 O ATOM 744 CB SER A 53 20.188 -13.903 2.417 1.00 0.00 C ATOM 745 OG SER A 53 19.180 -14.193 3.370 1.00 0.00 O ATOM 0 H SER A 53 18.104 -13.811 1.077 1.00 0.00 H new ATOM 0 HA SER A 53 19.799 -11.802 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 53 20.344 -14.769 1.773 1.00 0.00 H new ATOM 0 HB3 SER A 53 21.132 -13.712 2.928 1.00 0.00 H new ATOM 0 HG SER A 53 19.446 -14.973 3.900 1.00 0.00 H new ATOM 751 N GLY A 54 21.258 -11.241 0.269 1.00 0.00 N ATOM 752 CA GLY A 54 22.237 -10.935 -0.757 1.00 0.00 C ATOM 753 C GLY A 54 23.549 -11.664 -0.543 1.00 0.00 C ATOM 754 O GLY A 54 23.654 -12.520 0.336 1.00 0.00 O ATOM 0 H GLY A 54 20.937 -10.437 0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 54 21.832 -11.202 -1.733 1.00 0.00 H new ATOM 0 HA3 GLY A 54 22.420 -9.861 -0.771 1.00 0.00 H new TER 758 GLY A 54