USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 CYS SG : rot 180:sc= -2.88! USER MOD Set 1.2: A 25 MET CE :methyl 150:sc= -7.69! (180deg=-7.52!) USER MOD Set 2.1: A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 35 SER OG : rot -55:sc= 1.06 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.69 K(o=-2.7,f=-16!) USER MOD Single : A 11 GLN : amide:sc= -0.0458 K(o=-0.046,f=-1.3) USER MOD Single : A 14 GLN : amide:sc= 0.339 X(o=0.34,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.14!) USER MOD Single : A 23 GLN : amide:sc= -0.619 K(o=-0.62,f=-1.6) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.49 K(o=-1.5,f=-0.33) USER MOD Single : A 33 THR OG1 : rot -1:sc= 0.862 USER MOD Single : A 37 SER OG : rot 19:sc= 1.22 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+ 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 42:sc= 1.1 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.403 13.682 9.020 1.00 0.00 N ATOM 2 CA GLY A 1 5.724 14.843 9.565 1.00 0.00 C ATOM 3 C GLY A 1 5.065 15.685 8.491 1.00 0.00 C ATOM 4 O GLY A 1 5.691 16.579 7.922 1.00 0.00 O ATOM 0 H1 GLY A 1 6.837 13.139 9.793 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.717 13.082 8.518 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.142 13.992 8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.969 14.516 10.281 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.440 15.455 10.114 1.00 0.00 H new ATOM 8 N SER A 2 3.797 15.399 8.212 1.00 0.00 N ATOM 9 CA SER A 2 3.053 16.134 7.196 1.00 0.00 C ATOM 10 C SER A 2 1.779 16.734 7.782 1.00 0.00 C ATOM 11 O SER A 2 1.425 16.467 8.930 1.00 0.00 O ATOM 12 CB SER A 2 2.705 15.214 6.024 1.00 0.00 C ATOM 13 OG SER A 2 3.803 15.077 5.139 1.00 0.00 O ATOM 0 H SER A 2 3.264 14.663 8.675 1.00 0.00 H new ATOM 0 HA SER A 2 3.684 16.947 6.836 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.414 14.234 6.401 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.847 15.616 5.485 1.00 0.00 H new ATOM 0 HG SER A 2 3.555 14.483 4.400 1.00 0.00 H new ATOM 19 N SER A 3 1.094 17.547 6.984 1.00 0.00 N ATOM 20 CA SER A 3 -0.139 18.189 7.424 1.00 0.00 C ATOM 21 C SER A 3 -1.276 17.909 6.446 1.00 0.00 C ATOM 22 O SER A 3 -1.211 18.285 5.277 1.00 0.00 O ATOM 23 CB SER A 3 0.068 19.699 7.564 1.00 0.00 C ATOM 24 OG SER A 3 -1.111 20.335 8.025 1.00 0.00 O ATOM 0 H SER A 3 1.372 17.777 6.030 1.00 0.00 H new ATOM 0 HA SER A 3 -0.408 17.775 8.396 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.885 19.894 8.258 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.360 20.120 6.602 1.00 0.00 H new ATOM 0 HG SER A 3 -0.952 21.298 8.108 1.00 0.00 H new ATOM 30 N GLY A 4 -2.320 17.246 6.936 1.00 0.00 N ATOM 31 CA GLY A 4 -3.457 16.926 6.093 1.00 0.00 C ATOM 32 C GLY A 4 -4.343 15.854 6.696 1.00 0.00 C ATOM 33 O GLY A 4 -5.359 16.158 7.321 1.00 0.00 O ATOM 0 H GLY A 4 -2.398 16.925 7.901 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.046 17.828 5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.100 16.592 5.119 1.00 0.00 H new ATOM 37 N SER A 5 -3.958 14.596 6.509 1.00 0.00 N ATOM 38 CA SER A 5 -4.727 13.475 7.035 1.00 0.00 C ATOM 39 C SER A 5 -4.225 13.072 8.418 1.00 0.00 C ATOM 40 O SER A 5 -3.035 12.818 8.609 1.00 0.00 O ATOM 41 CB SER A 5 -4.644 12.280 6.082 1.00 0.00 C ATOM 42 OG SER A 5 -5.019 12.650 4.766 1.00 0.00 O ATOM 0 H SER A 5 -3.118 14.328 5.997 1.00 0.00 H new ATOM 0 HA SER A 5 -5.767 13.790 7.123 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.628 11.885 6.077 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.295 11.481 6.438 1.00 0.00 H new ATOM 0 HG SER A 5 -4.956 11.870 4.176 1.00 0.00 H new ATOM 48 N SER A 6 -5.140 13.017 9.380 1.00 0.00 N ATOM 49 CA SER A 6 -4.791 12.649 10.747 1.00 0.00 C ATOM 50 C SER A 6 -3.987 11.352 10.773 1.00 0.00 C ATOM 51 O SER A 6 -3.020 11.223 11.522 1.00 0.00 O ATOM 52 CB SER A 6 -6.055 12.496 11.595 1.00 0.00 C ATOM 53 OG SER A 6 -5.738 12.433 12.975 1.00 0.00 O ATOM 0 H SER A 6 -6.129 13.223 9.238 1.00 0.00 H new ATOM 0 HA SER A 6 -4.176 13.446 11.165 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.725 13.336 11.410 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.588 11.592 11.299 1.00 0.00 H new ATOM 0 HG SER A 6 -6.562 12.337 13.496 1.00 0.00 H new ATOM 59 N GLY A 7 -4.395 10.394 9.947 1.00 0.00 N ATOM 60 CA GLY A 7 -3.704 9.119 9.889 1.00 0.00 C ATOM 61 C GLY A 7 -3.089 8.854 8.529 1.00 0.00 C ATOM 62 O GLY A 7 -2.326 9.671 8.014 1.00 0.00 O ATOM 0 H GLY A 7 -5.192 10.478 9.316 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.922 9.098 10.648 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.404 8.319 10.130 1.00 0.00 H new ATOM 66 N VAL A 8 -3.421 7.707 7.945 1.00 0.00 N ATOM 67 CA VAL A 8 -2.897 7.335 6.637 1.00 0.00 C ATOM 68 C VAL A 8 -3.822 7.805 5.520 1.00 0.00 C ATOM 69 O VAL A 8 -5.044 7.761 5.652 1.00 0.00 O ATOM 70 CB VAL A 8 -2.705 5.811 6.521 1.00 0.00 C ATOM 71 CG1 VAL A 8 -1.561 5.487 5.572 1.00 0.00 C ATOM 72 CG2 VAL A 8 -2.459 5.200 7.893 1.00 0.00 C ATOM 0 H VAL A 8 -4.051 7.019 8.358 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.929 7.825 6.534 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.618 5.377 6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.441 4.406 5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.782 5.891 4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.639 5.931 5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.325 4.123 7.793 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.562 5.638 8.331 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.313 5.401 8.539 1.00 0.00 H new ATOM 82 N ASN A 9 -3.229 8.256 4.419 1.00 0.00 N ATOM 83 CA ASN A 9 -4.000 8.735 3.277 1.00 0.00 C ATOM 84 C ASN A 9 -5.047 7.708 2.858 1.00 0.00 C ATOM 85 O ASN A 9 -4.724 6.551 2.590 1.00 0.00 O ATOM 86 CB ASN A 9 -3.071 9.043 2.101 1.00 0.00 C ATOM 87 CG ASN A 9 -3.791 9.742 0.964 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.855 9.304 0.525 1.00 0.00 O ATOM 89 ND2 ASN A 9 -3.211 10.834 0.480 1.00 0.00 N ATOM 0 H ASN A 9 -2.218 8.300 4.293 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.513 9.649 3.575 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.248 9.669 2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.633 8.115 1.734 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.647 11.346 -0.287 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.329 11.161 0.875 1.00 0.00 H new ATOM 96 N ARG A 10 -6.303 8.140 2.805 1.00 0.00 N ATOM 97 CA ARG A 10 -7.398 7.258 2.419 1.00 0.00 C ATOM 98 C ARG A 10 -7.542 7.202 0.901 1.00 0.00 C ATOM 99 O ARG A 10 -7.936 6.178 0.343 1.00 0.00 O ATOM 100 CB ARG A 10 -8.709 7.732 3.049 1.00 0.00 C ATOM 101 CG ARG A 10 -8.727 7.633 4.566 1.00 0.00 C ATOM 102 CD ARG A 10 -8.962 6.204 5.028 1.00 0.00 C ATOM 103 NE ARG A 10 -10.235 5.675 4.545 1.00 0.00 N ATOM 104 CZ ARG A 10 -10.533 4.380 4.525 1.00 0.00 C ATOM 105 NH1 ARG A 10 -9.654 3.488 4.960 1.00 0.00 N ATOM 106 NH2 ARG A 10 -11.713 3.977 4.071 1.00 0.00 N ATOM 0 H ARG A 10 -6.587 9.095 3.024 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.169 6.256 2.782 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.888 8.767 2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.531 7.141 2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.780 7.995 4.967 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.509 8.279 4.965 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.149 5.570 4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.944 6.168 6.117 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.933 6.336 4.204 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.747 3.795 5.311 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.885 2.495 4.944 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.392 4.661 3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.941 2.983 4.056 1.00 0.00 H new ATOM 120 N GLN A 11 -7.221 8.309 0.240 1.00 0.00 N ATOM 121 CA GLN A 11 -7.315 8.385 -1.213 1.00 0.00 C ATOM 122 C GLN A 11 -6.327 7.430 -1.874 1.00 0.00 C ATOM 123 O GLN A 11 -6.723 6.491 -2.564 1.00 0.00 O ATOM 124 CB GLN A 11 -7.056 9.816 -1.688 1.00 0.00 C ATOM 125 CG GLN A 11 -7.651 10.121 -3.053 1.00 0.00 C ATOM 126 CD GLN A 11 -9.159 10.273 -3.012 1.00 0.00 C ATOM 127 OE1 GLN A 11 -9.735 10.587 -1.970 1.00 0.00 O ATOM 128 NE2 GLN A 11 -9.807 10.050 -4.150 1.00 0.00 N ATOM 0 H GLN A 11 -6.894 9.165 0.687 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.324 8.091 -1.502 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.468 10.513 -0.958 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.980 9.989 -1.723 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.208 11.038 -3.442 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.389 9.322 -3.746 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.289 9.792 -4.990 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.823 10.137 -4.184 1.00 0.00 H new ATOM 137 N MET A 12 -5.039 7.677 -1.658 1.00 0.00 N ATOM 138 CA MET A 12 -3.993 6.838 -2.233 1.00 0.00 C ATOM 139 C MET A 12 -4.245 5.367 -1.921 1.00 0.00 C ATOM 140 O MET A 12 -4.055 4.499 -2.775 1.00 0.00 O ATOM 141 CB MET A 12 -2.622 7.258 -1.699 1.00 0.00 C ATOM 142 CG MET A 12 -2.211 8.661 -2.116 1.00 0.00 C ATOM 143 SD MET A 12 -1.064 9.423 -0.952 1.00 0.00 S ATOM 144 CE MET A 12 0.508 8.915 -1.644 1.00 0.00 C ATOM 0 H MET A 12 -4.694 8.451 -1.089 1.00 0.00 H new ATOM 0 HA MET A 12 -4.009 6.970 -3.315 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.632 7.199 -0.611 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.872 6.549 -2.050 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.749 8.622 -3.103 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.100 9.285 -2.205 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.319 9.310 -1.033 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.563 7.827 -1.661 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.599 9.299 -2.660 1.00 0.00 H new ATOM 154 N LEU A 13 -4.672 5.091 -0.694 1.00 0.00 N ATOM 155 CA LEU A 13 -4.950 3.723 -0.269 1.00 0.00 C ATOM 156 C LEU A 13 -5.844 3.011 -1.278 1.00 0.00 C ATOM 157 O LEU A 13 -5.509 1.930 -1.764 1.00 0.00 O ATOM 158 CB LEU A 13 -5.614 3.721 1.109 1.00 0.00 C ATOM 159 CG LEU A 13 -5.975 2.348 1.678 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.348 1.913 1.190 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.920 1.319 1.296 1.00 0.00 C ATOM 0 H LEU A 13 -4.833 5.796 0.025 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.003 3.187 -0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.947 4.220 1.812 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.523 4.319 1.053 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.005 2.422 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.588 0.934 1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.095 2.637 1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.346 1.855 0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.193 0.348 1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.858 1.247 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.953 1.624 1.695 1.00 0.00 H new ATOM 173 N GLN A 14 -6.981 3.624 -1.590 1.00 0.00 N ATOM 174 CA GLN A 14 -7.922 3.048 -2.543 1.00 0.00 C ATOM 175 C GLN A 14 -7.250 2.796 -3.889 1.00 0.00 C ATOM 176 O GLN A 14 -7.763 2.047 -4.719 1.00 0.00 O ATOM 177 CB GLN A 14 -9.126 3.974 -2.727 1.00 0.00 C ATOM 178 CG GLN A 14 -10.071 3.532 -3.833 1.00 0.00 C ATOM 179 CD GLN A 14 -10.771 2.226 -3.515 1.00 0.00 C ATOM 180 OE1 GLN A 14 -11.652 2.174 -2.656 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.383 1.162 -4.208 1.00 0.00 N ATOM 0 H GLN A 14 -7.273 4.519 -1.197 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.264 2.093 -2.144 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.678 4.029 -1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.769 4.980 -2.946 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.817 4.309 -4.000 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.511 3.423 -4.762 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -9.649 1.251 -4.911 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.819 0.256 -4.038 1.00 0.00 H new ATOM 190 N GLU A 15 -6.099 3.428 -4.097 1.00 0.00 N ATOM 191 CA GLU A 15 -5.357 3.273 -5.343 1.00 0.00 C ATOM 192 C GLU A 15 -4.433 2.061 -5.278 1.00 0.00 C ATOM 193 O GLU A 15 -4.439 1.213 -6.172 1.00 0.00 O ATOM 194 CB GLU A 15 -4.542 4.534 -5.638 1.00 0.00 C ATOM 195 CG GLU A 15 -4.334 4.791 -7.121 1.00 0.00 C ATOM 196 CD GLU A 15 -3.795 6.180 -7.402 1.00 0.00 C ATOM 197 OE1 GLU A 15 -4.314 7.149 -6.808 1.00 0.00 O ATOM 198 OE2 GLU A 15 -2.855 6.299 -8.216 1.00 0.00 O ATOM 0 H GLU A 15 -5.660 4.052 -3.419 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.076 3.118 -6.147 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.046 5.394 -5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.570 4.450 -5.153 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.643 4.049 -7.521 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.281 4.660 -7.645 1.00 0.00 H new ATOM 205 N LEU A 16 -3.639 1.986 -4.216 1.00 0.00 N ATOM 206 CA LEU A 16 -2.708 0.877 -4.034 1.00 0.00 C ATOM 207 C LEU A 16 -3.456 -0.427 -3.780 1.00 0.00 C ATOM 208 O LEU A 16 -3.015 -1.499 -4.194 1.00 0.00 O ATOM 209 CB LEU A 16 -1.759 1.169 -2.869 1.00 0.00 C ATOM 210 CG LEU A 16 -2.272 0.801 -1.477 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.888 -0.629 -1.127 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.732 1.770 -0.436 1.00 0.00 C ATOM 0 H LEU A 16 -3.621 2.679 -3.468 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.128 0.768 -4.950 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.826 0.633 -3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.522 2.233 -2.877 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.360 0.873 -1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.262 -0.873 -0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.324 -1.312 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.803 -0.728 -1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.108 1.493 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.643 1.731 -0.433 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.058 2.782 -0.677 1.00 0.00 H new ATOM 224 N VAL A 17 -4.593 -0.328 -3.097 1.00 0.00 N ATOM 225 CA VAL A 17 -5.405 -1.499 -2.791 1.00 0.00 C ATOM 226 C VAL A 17 -6.028 -2.082 -4.055 1.00 0.00 C ATOM 227 O VAL A 17 -6.039 -3.296 -4.251 1.00 0.00 O ATOM 228 CB VAL A 17 -6.525 -1.160 -1.790 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.662 -0.430 -2.487 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.030 -2.422 -1.107 1.00 0.00 C ATOM 0 H VAL A 17 -4.972 0.551 -2.746 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.739 -2.237 -2.344 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.116 -0.500 -1.025 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.444 -0.199 -1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.287 0.496 -2.924 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.072 -1.062 -3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.821 -2.163 -0.403 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.422 -3.109 -1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.209 -2.899 -0.571 1.00 0.00 H new ATOM 240 N ASN A 18 -6.547 -1.206 -4.910 1.00 0.00 N ATOM 241 CA ASN A 18 -7.172 -1.633 -6.156 1.00 0.00 C ATOM 242 C ASN A 18 -6.317 -2.680 -6.864 1.00 0.00 C ATOM 243 O ASN A 18 -6.838 -3.618 -7.466 1.00 0.00 O ATOM 244 CB ASN A 18 -7.394 -0.432 -7.078 1.00 0.00 C ATOM 245 CG ASN A 18 -8.429 -0.710 -8.151 1.00 0.00 C ATOM 246 OD1 ASN A 18 -8.450 -1.790 -8.743 1.00 0.00 O ATOM 247 ND2 ASN A 18 -9.293 0.265 -8.407 1.00 0.00 N ATOM 0 H ASN A 18 -6.547 -0.197 -4.762 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.136 -2.080 -5.914 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.712 0.425 -6.484 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.450 -0.160 -7.550 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.012 0.136 -9.119 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.238 1.143 -7.892 1.00 0.00 H new ATOM 254 N ALA A 19 -5.001 -2.511 -6.786 1.00 0.00 N ATOM 255 CA ALA A 19 -4.073 -3.442 -7.416 1.00 0.00 C ATOM 256 C ALA A 19 -4.217 -4.843 -6.829 1.00 0.00 C ATOM 257 O ALA A 19 -4.373 -5.819 -7.560 1.00 0.00 O ATOM 258 CB ALA A 19 -2.643 -2.948 -7.261 1.00 0.00 C ATOM 0 H ALA A 19 -4.554 -1.738 -6.293 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.315 -3.494 -8.478 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.961 -3.653 -7.736 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.542 -1.971 -7.734 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.399 -2.865 -6.202 1.00 0.00 H new ATOM 264 N GLY A 20 -4.163 -4.933 -5.503 1.00 0.00 N ATOM 265 CA GLY A 20 -4.288 -6.218 -4.841 1.00 0.00 C ATOM 266 C GLY A 20 -3.494 -6.286 -3.552 1.00 0.00 C ATOM 267 O GLY A 20 -2.697 -7.203 -3.353 1.00 0.00 O ATOM 0 H GLY A 20 -4.035 -4.139 -4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.339 -6.412 -4.627 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.949 -7.005 -5.515 1.00 0.00 H new ATOM 271 N CYS A 21 -3.710 -5.312 -2.674 1.00 0.00 N ATOM 272 CA CYS A 21 -3.006 -5.263 -1.398 1.00 0.00 C ATOM 273 C CYS A 21 -3.989 -5.114 -0.241 1.00 0.00 C ATOM 274 O CYS A 21 -4.817 -4.204 -0.230 1.00 0.00 O ATOM 275 CB CYS A 21 -2.007 -4.106 -1.386 1.00 0.00 C ATOM 276 SG CYS A 21 -0.580 -4.373 -0.308 1.00 0.00 S ATOM 0 H CYS A 21 -4.367 -4.546 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.465 -6.201 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.654 -3.935 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.522 -3.199 -1.071 1.00 0.00 H new ATOM 0 HG CYS A 21 0.208 -3.341 -0.368 1.00 0.00 H new ATOM 282 N ASP A 22 -3.891 -6.015 0.731 1.00 0.00 N ATOM 283 CA ASP A 22 -4.772 -5.985 1.893 1.00 0.00 C ATOM 284 C ASP A 22 -5.022 -4.550 2.347 1.00 0.00 C ATOM 285 O ASP A 22 -4.121 -3.713 2.313 1.00 0.00 O ATOM 286 CB ASP A 22 -4.168 -6.798 3.039 1.00 0.00 C ATOM 287 CG ASP A 22 -4.275 -8.292 2.808 1.00 0.00 C ATOM 288 OD1 ASP A 22 -5.400 -8.828 2.903 1.00 0.00 O ATOM 289 OD2 ASP A 22 -3.236 -8.926 2.531 1.00 0.00 O ATOM 0 H ASP A 22 -3.211 -6.775 0.737 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.726 -6.429 1.607 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.119 -6.526 3.160 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.674 -6.540 3.970 1.00 0.00 H new ATOM 294 N GLN A 23 -6.252 -4.275 2.771 1.00 0.00 N ATOM 295 CA GLN A 23 -6.620 -2.941 3.230 1.00 0.00 C ATOM 296 C GLN A 23 -5.945 -2.617 4.559 1.00 0.00 C ATOM 297 O GLN A 23 -5.401 -1.529 4.739 1.00 0.00 O ATOM 298 CB GLN A 23 -8.139 -2.830 3.376 1.00 0.00 C ATOM 299 CG GLN A 23 -8.638 -1.398 3.475 1.00 0.00 C ATOM 300 CD GLN A 23 -8.553 -0.847 4.885 1.00 0.00 C ATOM 301 OE1 GLN A 23 -8.778 -1.566 5.859 1.00 0.00 O ATOM 302 NE2 GLN A 23 -8.228 0.435 5.001 1.00 0.00 N ATOM 0 H GLN A 23 -7.009 -4.958 2.806 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.280 -2.221 2.485 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.614 -3.313 2.522 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.451 -3.377 4.266 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.053 -0.766 2.806 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.672 -1.353 3.133 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.050 0.994 4.166 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.156 0.861 5.925 1.00 0.00 H new ATOM 311 N GLU A 24 -5.986 -3.569 5.486 1.00 0.00 N ATOM 312 CA GLU A 24 -5.379 -3.383 6.798 1.00 0.00 C ATOM 313 C GLU A 24 -3.865 -3.231 6.681 1.00 0.00 C ATOM 314 O GLU A 24 -3.267 -2.364 7.319 1.00 0.00 O ATOM 315 CB GLU A 24 -5.714 -4.564 7.712 1.00 0.00 C ATOM 316 CG GLU A 24 -5.323 -5.913 7.131 1.00 0.00 C ATOM 317 CD GLU A 24 -5.628 -7.063 8.071 1.00 0.00 C ATOM 318 OE1 GLU A 24 -4.757 -7.401 8.899 1.00 0.00 O ATOM 319 OE2 GLU A 24 -6.740 -7.625 7.978 1.00 0.00 O ATOM 0 H GLU A 24 -6.433 -4.476 5.352 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.786 -2.470 7.232 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.207 -4.429 8.667 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.785 -4.562 7.916 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.853 -6.067 6.191 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.258 -5.910 6.900 1.00 0.00 H new ATOM 326 N MET A 25 -3.253 -4.079 5.861 1.00 0.00 N ATOM 327 CA MET A 25 -1.809 -4.038 5.660 1.00 0.00 C ATOM 328 C MET A 25 -1.407 -2.803 4.859 1.00 0.00 C ATOM 329 O MET A 25 -0.519 -2.052 5.263 1.00 0.00 O ATOM 330 CB MET A 25 -1.337 -5.303 4.940 1.00 0.00 C ATOM 331 CG MET A 25 0.175 -5.408 4.824 1.00 0.00 C ATOM 332 SD MET A 25 0.696 -6.713 3.694 1.00 0.00 S ATOM 333 CE MET A 25 0.431 -5.917 2.112 1.00 0.00 C ATOM 0 H MET A 25 -3.734 -4.802 5.326 1.00 0.00 H new ATOM 0 HA MET A 25 -1.332 -3.986 6.639 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.714 -6.176 5.472 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.772 -5.326 3.941 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.576 -4.454 4.481 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.599 -5.596 5.810 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.145 -6.305 1.385 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.583 -6.119 1.768 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.570 -4.841 2.218 1.00 0.00 H new ATOM 343 N ALA A 26 -2.065 -2.600 3.723 1.00 0.00 N ATOM 344 CA ALA A 26 -1.777 -1.456 2.867 1.00 0.00 C ATOM 345 C ALA A 26 -1.634 -0.178 3.688 1.00 0.00 C ATOM 346 O ALA A 26 -0.687 0.585 3.507 1.00 0.00 O ATOM 347 CB ALA A 26 -2.867 -1.292 1.819 1.00 0.00 C ATOM 0 H ALA A 26 -2.802 -3.213 3.374 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.829 -1.642 2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.638 -0.434 1.187 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.919 -2.191 1.205 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.826 -1.134 2.313 1.00 0.00 H new ATOM 353 N GLY A 27 -2.583 0.048 4.592 1.00 0.00 N ATOM 354 CA GLY A 27 -2.545 1.235 5.426 1.00 0.00 C ATOM 355 C GLY A 27 -1.324 1.273 6.324 1.00 0.00 C ATOM 356 O GLY A 27 -0.874 2.346 6.726 1.00 0.00 O ATOM 0 H GLY A 27 -3.377 -0.570 4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.554 2.121 4.792 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.445 1.273 6.040 1.00 0.00 H new ATOM 360 N ARG A 28 -0.788 0.099 6.641 1.00 0.00 N ATOM 361 CA ARG A 28 0.387 0.003 7.500 1.00 0.00 C ATOM 362 C ARG A 28 1.632 0.506 6.776 1.00 0.00 C ATOM 363 O ARG A 28 2.287 1.445 7.227 1.00 0.00 O ATOM 364 CB ARG A 28 0.596 -1.444 7.953 1.00 0.00 C ATOM 365 CG ARG A 28 -0.570 -2.008 8.748 1.00 0.00 C ATOM 366 CD ARG A 28 -0.403 -1.752 10.238 1.00 0.00 C ATOM 367 NE ARG A 28 -0.877 -0.425 10.622 1.00 0.00 N ATOM 368 CZ ARG A 28 -0.682 0.106 11.824 1.00 0.00 C ATOM 369 NH1 ARG A 28 -0.025 -0.574 12.753 1.00 0.00 N ATOM 370 NH2 ARG A 28 -1.143 1.320 12.097 1.00 0.00 N ATOM 0 H ARG A 28 -1.148 -0.798 6.316 1.00 0.00 H new ATOM 0 HA ARG A 28 0.219 0.630 8.376 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.763 -2.070 7.076 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.499 -1.499 8.561 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.500 -1.557 8.402 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.650 -3.080 8.568 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.951 -2.509 10.799 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.648 -1.853 10.508 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.386 0.124 9.929 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.332 -1.507 12.546 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.124 -0.164 13.675 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.648 1.846 11.384 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.993 1.727 13.020 1.00 0.00 H new ATOM 384 N ALA A 29 1.953 -0.126 5.652 1.00 0.00 N ATOM 385 CA ALA A 29 3.118 0.258 4.866 1.00 0.00 C ATOM 386 C ALA A 29 3.057 1.732 4.478 1.00 0.00 C ATOM 387 O ALA A 29 4.048 2.455 4.588 1.00 0.00 O ATOM 388 CB ALA A 29 3.227 -0.612 3.623 1.00 0.00 C ATOM 0 H ALA A 29 1.422 -0.906 5.266 1.00 0.00 H new ATOM 0 HA ALA A 29 4.005 0.107 5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.102 -0.314 3.046 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.326 -1.657 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.331 -0.490 3.014 1.00 0.00 H new ATOM 394 N LEU A 30 1.889 2.171 4.023 1.00 0.00 N ATOM 395 CA LEU A 30 1.699 3.560 3.618 1.00 0.00 C ATOM 396 C LEU A 30 2.288 4.514 4.652 1.00 0.00 C ATOM 397 O LEU A 30 3.139 5.345 4.332 1.00 0.00 O ATOM 398 CB LEU A 30 0.211 3.856 3.424 1.00 0.00 C ATOM 399 CG LEU A 30 -0.375 3.488 2.061 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.892 3.594 2.085 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.207 4.378 0.973 1.00 0.00 C ATOM 0 H LEU A 30 1.059 1.586 3.925 1.00 0.00 H new ATOM 0 HA LEU A 30 2.220 3.712 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.348 3.323 4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.048 4.921 3.592 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.108 2.455 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.291 3.328 1.106 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.292 2.914 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.181 4.616 2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.221 4.102 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.029 5.420 1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.289 4.251 0.939 1.00 0.00 H new ATOM 413 N LYS A 31 1.833 4.388 5.893 1.00 0.00 N ATOM 414 CA LYS A 31 2.316 5.237 6.976 1.00 0.00 C ATOM 415 C LYS A 31 3.828 5.106 7.135 1.00 0.00 C ATOM 416 O LYS A 31 4.553 6.099 7.086 1.00 0.00 O ATOM 417 CB LYS A 31 1.621 4.869 8.289 1.00 0.00 C ATOM 418 CG LYS A 31 1.671 5.971 9.333 1.00 0.00 C ATOM 419 CD LYS A 31 0.573 6.999 9.112 1.00 0.00 C ATOM 420 CE LYS A 31 0.989 8.374 9.611 1.00 0.00 C ATOM 421 NZ LYS A 31 1.108 8.413 11.095 1.00 0.00 N ATOM 0 H LYS A 31 1.129 3.705 6.175 1.00 0.00 H new ATOM 0 HA LYS A 31 2.082 6.272 6.726 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.579 4.623 8.082 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.086 3.972 8.697 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.569 5.536 10.327 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.643 6.463 9.298 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.332 7.053 8.050 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.333 6.682 9.628 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.944 8.649 9.163 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.259 9.115 9.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.393 9.367 11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.191 8.175 11.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.823 7.724 11.404 1.00 0.00 H new ATOM 435 N GLN A 32 4.295 3.877 7.325 1.00 0.00 N ATOM 436 CA GLN A 32 5.720 3.618 7.490 1.00 0.00 C ATOM 437 C GLN A 32 6.542 4.454 6.514 1.00 0.00 C ATOM 438 O GLN A 32 7.402 5.235 6.921 1.00 0.00 O ATOM 439 CB GLN A 32 6.018 2.132 7.284 1.00 0.00 C ATOM 440 CG GLN A 32 7.331 1.682 7.904 1.00 0.00 C ATOM 441 CD GLN A 32 8.539 2.171 7.131 1.00 0.00 C ATOM 442 OE1 GLN A 32 8.917 1.589 6.114 1.00 0.00 O ATOM 443 NE2 GLN A 32 9.154 3.246 7.611 1.00 0.00 N ATOM 0 H GLN A 32 3.707 3.045 7.369 1.00 0.00 H new ATOM 0 HA GLN A 32 5.999 3.899 8.505 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.205 1.545 7.710 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.039 1.919 6.215 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.388 2.047 8.929 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.351 0.593 7.952 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.806 3.697 8.457 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.974 3.620 7.133 1.00 0.00 H new ATOM 452 N THR A 33 6.271 4.284 5.224 1.00 0.00 N ATOM 453 CA THR A 33 6.986 5.021 4.190 1.00 0.00 C ATOM 454 C THR A 33 6.758 6.522 4.327 1.00 0.00 C ATOM 455 O THR A 33 7.649 7.323 4.048 1.00 0.00 O ATOM 456 CB THR A 33 6.553 4.575 2.780 1.00 0.00 C ATOM 457 OG1 THR A 33 5.125 4.606 2.674 1.00 0.00 O ATOM 458 CG2 THR A 33 7.058 3.172 2.478 1.00 0.00 C ATOM 0 H THR A 33 5.561 3.642 4.870 1.00 0.00 H new ATOM 0 HA THR A 33 8.046 4.803 4.323 1.00 0.00 H new ATOM 0 HB THR A 33 6.986 5.264 2.055 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.739 4.885 3.531 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.740 2.878 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.147 3.158 2.532 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.649 2.473 3.208 1.00 0.00 H new ATOM 466 N GLY A 34 5.559 6.897 4.761 1.00 0.00 N ATOM 467 CA GLY A 34 5.236 8.302 4.929 1.00 0.00 C ATOM 468 C GLY A 34 4.350 8.830 3.819 1.00 0.00 C ATOM 469 O GLY A 34 4.506 9.969 3.379 1.00 0.00 O ATOM 0 H GLY A 34 4.805 6.253 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.736 8.445 5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.158 8.882 4.961 1.00 0.00 H new ATOM 473 N SER A 35 3.417 8.000 3.363 1.00 0.00 N ATOM 474 CA SER A 35 2.505 8.387 2.293 1.00 0.00 C ATOM 475 C SER A 35 3.214 9.267 1.268 1.00 0.00 C ATOM 476 O SER A 35 2.708 10.322 0.883 1.00 0.00 O ATOM 477 CB SER A 35 1.296 9.127 2.868 1.00 0.00 C ATOM 478 OG SER A 35 0.439 9.583 1.835 1.00 0.00 O ATOM 0 H SER A 35 3.273 7.055 3.718 1.00 0.00 H new ATOM 0 HA SER A 35 2.163 7.480 1.794 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.745 8.466 3.537 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.634 9.974 3.465 1.00 0.00 H new ATOM 0 HG SER A 35 0.950 10.134 1.206 1.00 0.00 H new ATOM 484 N ARG A 36 4.388 8.826 0.829 1.00 0.00 N ATOM 485 CA ARG A 36 5.168 9.573 -0.150 1.00 0.00 C ATOM 486 C ARG A 36 4.867 9.091 -1.566 1.00 0.00 C ATOM 487 O ARG A 36 5.034 9.833 -2.534 1.00 0.00 O ATOM 488 CB ARG A 36 6.663 9.431 0.141 1.00 0.00 C ATOM 489 CG ARG A 36 7.130 7.988 0.245 1.00 0.00 C ATOM 490 CD ARG A 36 8.646 7.888 0.200 1.00 0.00 C ATOM 491 NE ARG A 36 9.247 8.076 1.518 1.00 0.00 N ATOM 492 CZ ARG A 36 10.493 7.723 1.815 1.00 0.00 C ATOM 493 NH1 ARG A 36 11.266 7.167 0.892 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.967 7.926 3.037 1.00 0.00 N ATOM 0 H ARG A 36 4.820 7.955 1.136 1.00 0.00 H new ATOM 0 HA ARG A 36 4.889 10.624 -0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.227 9.930 -0.647 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.893 9.946 1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.763 7.552 1.174 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.702 7.406 -0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.933 6.913 -0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 36 9.038 8.637 -0.487 1.00 0.00 H new ATOM 0 HE ARG A 36 8.679 8.502 2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.904 7.009 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.222 6.897 1.123 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.375 8.353 3.749 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.924 7.655 3.265 1.00 0.00 H new ATOM 508 N SER A 37 4.424 7.843 -1.680 1.00 0.00 N ATOM 509 CA SER A 37 4.104 7.260 -2.978 1.00 0.00 C ATOM 510 C SER A 37 3.412 5.911 -2.812 1.00 0.00 C ATOM 511 O SER A 37 3.423 5.324 -1.729 1.00 0.00 O ATOM 512 CB SER A 37 5.375 7.094 -3.813 1.00 0.00 C ATOM 513 OG SER A 37 5.713 8.302 -4.473 1.00 0.00 O ATOM 0 H SER A 37 4.278 7.216 -0.889 1.00 0.00 H new ATOM 0 HA SER A 37 3.424 7.937 -3.495 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.199 6.785 -3.170 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.230 6.302 -4.548 1.00 0.00 H new ATOM 0 HG SER A 37 5.259 9.052 -4.035 1.00 0.00 H new ATOM 519 N ILE A 38 2.809 5.425 -3.892 1.00 0.00 N ATOM 520 CA ILE A 38 2.113 4.145 -3.867 1.00 0.00 C ATOM 521 C ILE A 38 3.099 2.982 -3.858 1.00 0.00 C ATOM 522 O ILE A 38 2.932 2.020 -3.109 1.00 0.00 O ATOM 523 CB ILE A 38 1.169 3.994 -5.075 1.00 0.00 C ATOM 524 CG1 ILE A 38 0.244 5.208 -5.181 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.359 2.712 -4.957 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.715 5.341 -4.019 1.00 0.00 C ATOM 0 H ILE A 38 2.789 5.899 -4.795 1.00 0.00 H new ATOM 0 HA ILE A 38 1.524 4.125 -2.950 1.00 0.00 H new ATOM 0 HB ILE A 38 1.770 3.938 -5.983 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.850 6.112 -5.246 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.327 5.140 -6.107 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.303 2.619 -5.818 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.034 1.857 -4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.235 2.740 -4.044 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.339 6.223 -4.162 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.347 4.454 -3.965 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.151 5.442 -3.092 1.00 0.00 H new ATOM 538 N GLU A 39 4.128 3.080 -4.694 1.00 0.00 N ATOM 539 CA GLU A 39 5.142 2.036 -4.781 1.00 0.00 C ATOM 540 C GLU A 39 5.869 1.871 -3.450 1.00 0.00 C ATOM 541 O GLU A 39 6.066 0.754 -2.973 1.00 0.00 O ATOM 542 CB GLU A 39 6.148 2.362 -5.887 1.00 0.00 C ATOM 543 CG GLU A 39 5.511 2.551 -7.253 1.00 0.00 C ATOM 544 CD GLU A 39 6.527 2.880 -8.330 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.194 3.929 -8.215 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.654 2.089 -9.288 1.00 0.00 O ATOM 0 H GLU A 39 4.281 3.871 -5.320 1.00 0.00 H new ATOM 0 HA GLU A 39 4.641 1.098 -5.020 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.688 3.270 -5.619 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.883 1.559 -5.946 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.976 1.642 -7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.773 3.351 -7.198 1.00 0.00 H new ATOM 553 N ALA A 40 6.265 2.991 -2.856 1.00 0.00 N ATOM 554 CA ALA A 40 6.968 2.972 -1.579 1.00 0.00 C ATOM 555 C ALA A 40 6.326 1.982 -0.613 1.00 0.00 C ATOM 556 O ALA A 40 7.002 1.123 -0.049 1.00 0.00 O ATOM 557 CB ALA A 40 6.995 4.366 -0.970 1.00 0.00 C ATOM 0 H ALA A 40 6.111 3.924 -3.239 1.00 0.00 H new ATOM 0 HA ALA A 40 7.993 2.648 -1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.523 4.336 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.507 5.049 -1.648 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.974 4.712 -0.809 1.00 0.00 H new ATOM 563 N ALA A 41 5.016 2.110 -0.427 1.00 0.00 N ATOM 564 CA ALA A 41 4.282 1.225 0.469 1.00 0.00 C ATOM 565 C ALA A 41 4.539 -0.239 0.129 1.00 0.00 C ATOM 566 O ALA A 41 4.929 -1.028 0.990 1.00 0.00 O ATOM 567 CB ALA A 41 2.793 1.530 0.409 1.00 0.00 C ATOM 0 H ALA A 41 4.442 2.818 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 41 4.637 1.402 1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.257 0.862 1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.621 2.563 0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.432 1.384 -0.609 1.00 0.00 H new ATOM 573 N LEU A 42 4.319 -0.595 -1.132 1.00 0.00 N ATOM 574 CA LEU A 42 4.526 -1.965 -1.587 1.00 0.00 C ATOM 575 C LEU A 42 5.961 -2.413 -1.331 1.00 0.00 C ATOM 576 O LEU A 42 6.197 -3.430 -0.679 1.00 0.00 O ATOM 577 CB LEU A 42 4.201 -2.084 -3.077 1.00 0.00 C ATOM 578 CG LEU A 42 2.804 -1.625 -3.498 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.687 -1.593 -5.014 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.741 -2.533 -2.898 1.00 0.00 C ATOM 0 H LEU A 42 3.997 0.046 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 42 3.856 -2.614 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.936 -1.505 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.324 -3.126 -3.373 1.00 0.00 H new ATOM 0 HG LEU A 42 2.645 -0.615 -3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.686 -1.264 -5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.424 -0.901 -5.421 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.867 -2.591 -5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.753 -2.191 -3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.897 -3.555 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.810 -2.505 -1.811 1.00 0.00 H new ATOM 592 N GLU A 43 6.916 -1.645 -1.846 1.00 0.00 N ATOM 593 CA GLU A 43 8.329 -1.963 -1.671 1.00 0.00 C ATOM 594 C GLU A 43 8.608 -2.433 -0.247 1.00 0.00 C ATOM 595 O GLU A 43 9.062 -3.556 -0.029 1.00 0.00 O ATOM 596 CB GLU A 43 9.193 -0.743 -1.997 1.00 0.00 C ATOM 597 CG GLU A 43 9.172 -0.358 -3.467 1.00 0.00 C ATOM 598 CD GLU A 43 9.827 0.985 -3.727 1.00 0.00 C ATOM 599 OE1 GLU A 43 10.844 1.286 -3.067 1.00 0.00 O ATOM 600 OE2 GLU A 43 9.323 1.735 -4.589 1.00 0.00 O ATOM 0 H GLU A 43 6.738 -0.799 -2.387 1.00 0.00 H new ATOM 0 HA GLU A 43 8.582 -2.771 -2.357 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.850 0.104 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.221 -0.946 -1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.683 -1.126 -4.047 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.140 -0.329 -3.816 1.00 0.00 H new ATOM 607 N TYR A 44 8.335 -1.564 0.720 1.00 0.00 N ATOM 608 CA TYR A 44 8.559 -1.887 2.124 1.00 0.00 C ATOM 609 C TYR A 44 8.022 -3.276 2.456 1.00 0.00 C ATOM 610 O TYR A 44 8.731 -4.109 3.022 1.00 0.00 O ATOM 611 CB TYR A 44 7.895 -0.843 3.023 1.00 0.00 C ATOM 612 CG TYR A 44 7.903 -1.212 4.489 1.00 0.00 C ATOM 613 CD1 TYR A 44 9.088 -1.534 5.138 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.725 -1.237 5.225 1.00 0.00 C ATOM 615 CE1 TYR A 44 9.100 -1.873 6.477 1.00 0.00 C ATOM 616 CE2 TYR A 44 6.727 -1.573 6.565 1.00 0.00 C ATOM 617 CZ TYR A 44 7.917 -1.891 7.186 1.00 0.00 C ATOM 618 OH TYR A 44 7.925 -2.226 8.521 1.00 0.00 O ATOM 0 H TYR A 44 7.958 -0.630 0.557 1.00 0.00 H new ATOM 0 HA TYR A 44 9.634 -1.880 2.304 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.405 0.112 2.895 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.864 -0.700 2.699 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.016 -1.519 4.586 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.792 -0.990 4.741 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.030 -2.122 6.966 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.802 -1.587 7.123 1.00 0.00 H new ATOM 0 HH TYR A 44 7.011 -2.190 8.873 1.00 0.00 H new ATOM 628 N ILE A 45 6.765 -3.517 2.100 1.00 0.00 N ATOM 629 CA ILE A 45 6.132 -4.805 2.358 1.00 0.00 C ATOM 630 C ILE A 45 6.997 -5.954 1.850 1.00 0.00 C ATOM 631 O ILE A 45 7.249 -6.919 2.570 1.00 0.00 O ATOM 632 CB ILE A 45 4.743 -4.892 1.698 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.816 -3.816 2.268 1.00 0.00 C ATOM 634 CG2 ILE A 45 4.146 -6.276 1.901 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.588 -3.567 1.420 1.00 0.00 C ATOM 0 H ILE A 45 6.165 -2.838 1.632 1.00 0.00 H new ATOM 0 HA ILE A 45 6.017 -4.890 3.439 1.00 0.00 H new ATOM 0 HB ILE A 45 4.854 -4.720 0.627 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.503 -4.111 3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.373 -2.884 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.165 -6.322 1.429 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.800 -7.024 1.452 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.045 -6.476 2.968 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.976 -2.793 1.884 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.893 -3.242 0.425 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.009 -4.487 1.339 1.00 0.00 H new ATOM 647 N SER A 46 7.449 -5.841 0.605 1.00 0.00 N ATOM 648 CA SER A 46 8.284 -6.872 -0.001 1.00 0.00 C ATOM 649 C SER A 46 9.495 -7.175 0.876 1.00 0.00 C ATOM 650 O SER A 46 9.742 -8.326 1.238 1.00 0.00 O ATOM 651 CB SER A 46 8.745 -6.432 -1.392 1.00 0.00 C ATOM 652 OG SER A 46 9.133 -7.546 -2.177 1.00 0.00 O ATOM 0 H SER A 46 7.251 -5.047 -0.003 1.00 0.00 H new ATOM 0 HA SER A 46 7.688 -7.780 -0.094 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.940 -5.894 -1.892 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.582 -5.740 -1.299 1.00 0.00 H new ATOM 0 HG SER A 46 9.422 -7.238 -3.062 1.00 0.00 H new ATOM 658 N LYS A 47 10.248 -6.134 1.215 1.00 0.00 N ATOM 659 CA LYS A 47 11.432 -6.286 2.051 1.00 0.00 C ATOM 660 C LYS A 47 11.110 -7.080 3.313 1.00 0.00 C ATOM 661 O LYS A 47 11.786 -8.058 3.632 1.00 0.00 O ATOM 662 CB LYS A 47 11.995 -4.913 2.429 1.00 0.00 C ATOM 663 CG LYS A 47 13.307 -4.982 3.191 1.00 0.00 C ATOM 664 CD LYS A 47 13.559 -3.710 3.982 1.00 0.00 C ATOM 665 CE LYS A 47 15.014 -3.603 4.415 1.00 0.00 C ATOM 666 NZ LYS A 47 15.351 -4.591 5.477 1.00 0.00 N ATOM 0 H LYS A 47 10.059 -5.175 0.923 1.00 0.00 H new ATOM 0 HA LYS A 47 12.181 -6.834 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 47 12.142 -4.328 1.521 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.260 -4.383 3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 47 13.291 -5.836 3.868 1.00 0.00 H new ATOM 0 HG3 LYS A 47 14.127 -5.145 2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.294 -2.844 3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.914 -3.693 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 47 15.662 -3.761 3.553 1.00 0.00 H new ATOM 0 HE3 LYS A 47 15.211 -2.595 4.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 16.351 -4.486 5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.750 -4.424 6.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.188 -5.554 5.120 1.00 0.00 H new ATOM 680 N MET A 48 10.073 -6.653 4.026 1.00 0.00 N ATOM 681 CA MET A 48 9.660 -7.326 5.252 1.00 0.00 C ATOM 682 C MET A 48 9.802 -8.839 5.116 1.00 0.00 C ATOM 683 O MET A 48 10.512 -9.477 5.893 1.00 0.00 O ATOM 684 CB MET A 48 8.213 -6.967 5.594 1.00 0.00 C ATOM 685 CG MET A 48 7.850 -7.225 7.047 1.00 0.00 C ATOM 686 SD MET A 48 6.069 -7.328 7.310 1.00 0.00 S ATOM 687 CE MET A 48 6.008 -7.795 9.038 1.00 0.00 C ATOM 0 H MET A 48 9.504 -5.844 3.776 1.00 0.00 H new ATOM 0 HA MET A 48 10.311 -6.989 6.059 1.00 0.00 H new ATOM 0 HB2 MET A 48 8.045 -5.914 5.368 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.544 -7.541 4.953 1.00 0.00 H new ATOM 0 HG2 MET A 48 8.316 -8.154 7.374 1.00 0.00 H new ATOM 0 HG3 MET A 48 8.259 -6.427 7.667 1.00 0.00 H new ATOM 0 HE1 MET A 48 4.969 -7.898 9.351 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.525 -8.745 9.177 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.493 -7.027 9.640 1.00 0.00 H new ATOM 697 N SER A 49 9.124 -9.405 4.124 1.00 0.00 N ATOM 698 CA SER A 49 9.171 -10.844 3.888 1.00 0.00 C ATOM 699 C SER A 49 10.496 -11.245 3.246 1.00 0.00 C ATOM 700 O SER A 49 10.729 -10.988 2.066 1.00 0.00 O ATOM 701 CB SER A 49 8.007 -11.275 2.995 1.00 0.00 C ATOM 702 OG SER A 49 7.833 -12.681 3.026 1.00 0.00 O ATOM 0 H SER A 49 8.535 -8.890 3.470 1.00 0.00 H new ATOM 0 HA SER A 49 9.086 -11.348 4.851 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.091 -10.785 3.325 1.00 0.00 H new ATOM 0 HB3 SER A 49 8.191 -10.951 1.971 1.00 0.00 H new ATOM 0 HG SER A 49 7.082 -12.930 2.448 1.00 0.00 H new ATOM 708 N GLY A 50 11.360 -11.879 4.033 1.00 0.00 N ATOM 709 CA GLY A 50 12.650 -12.307 3.525 1.00 0.00 C ATOM 710 C GLY A 50 13.513 -12.943 4.596 1.00 0.00 C ATOM 711 O GLY A 50 13.072 -13.177 5.721 1.00 0.00 O ATOM 0 H GLY A 50 11.189 -12.104 5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.499 -13.019 2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.174 -11.449 3.103 1.00 0.00 H new ATOM 715 N PRO A 51 14.775 -13.236 4.248 1.00 0.00 N ATOM 716 CA PRO A 51 15.728 -13.855 5.174 1.00 0.00 C ATOM 717 C PRO A 51 16.153 -12.905 6.290 1.00 0.00 C ATOM 718 O PRO A 51 16.718 -13.329 7.297 1.00 0.00 O ATOM 719 CB PRO A 51 16.922 -14.196 4.279 1.00 0.00 C ATOM 720 CG PRO A 51 16.835 -13.230 3.148 1.00 0.00 C ATOM 721 CD PRO A 51 15.369 -12.986 2.924 1.00 0.00 C ATOM 0 HA PRO A 51 15.299 -14.718 5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 51 17.864 -14.091 4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 51 16.870 -15.226 3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 51 17.353 -12.301 3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 51 17.305 -13.635 2.252 1.00 0.00 H new ATOM 0 HD2 PRO A 51 15.178 -11.968 2.584 1.00 0.00 H new ATOM 0 HD3 PRO A 51 14.961 -13.656 2.168 1.00 0.00 H new ATOM 729 N SER A 52 15.876 -11.619 6.102 1.00 0.00 N ATOM 730 CA SER A 52 16.232 -10.608 7.092 1.00 0.00 C ATOM 731 C SER A 52 15.457 -10.821 8.388 1.00 0.00 C ATOM 732 O SER A 52 14.426 -10.189 8.619 1.00 0.00 O ATOM 733 CB SER A 52 15.956 -9.207 6.543 1.00 0.00 C ATOM 734 OG SER A 52 14.568 -9.002 6.344 1.00 0.00 O ATOM 0 H SER A 52 15.407 -11.252 5.274 1.00 0.00 H new ATOM 0 HA SER A 52 17.297 -10.703 7.306 1.00 0.00 H new ATOM 0 HB2 SER A 52 16.342 -8.459 7.236 1.00 0.00 H new ATOM 0 HB3 SER A 52 16.486 -9.072 5.600 1.00 0.00 H new ATOM 0 HG SER A 52 14.070 -9.383 7.097 1.00 0.00 H new ATOM 740 N SER A 53 15.961 -11.716 9.232 1.00 0.00 N ATOM 741 CA SER A 53 15.315 -12.015 10.505 1.00 0.00 C ATOM 742 C SER A 53 15.981 -11.252 11.645 1.00 0.00 C ATOM 743 O SER A 53 17.203 -11.270 11.789 1.00 0.00 O ATOM 744 CB SER A 53 15.365 -13.519 10.784 1.00 0.00 C ATOM 745 OG SER A 53 14.244 -14.179 10.224 1.00 0.00 O ATOM 0 H SER A 53 16.814 -12.247 9.057 1.00 0.00 H new ATOM 0 HA SER A 53 14.274 -11.699 10.440 1.00 0.00 H new ATOM 0 HB2 SER A 53 16.282 -13.938 10.370 1.00 0.00 H new ATOM 0 HB3 SER A 53 15.393 -13.692 11.860 1.00 0.00 H new ATOM 0 HG SER A 53 14.300 -15.139 10.415 1.00 0.00 H new ATOM 751 N GLY A 54 15.168 -10.581 12.455 1.00 0.00 N ATOM 752 CA GLY A 54 15.695 -9.820 13.573 1.00 0.00 C ATOM 753 C GLY A 54 15.102 -10.253 14.899 1.00 0.00 C ATOM 754 O GLY A 54 15.570 -9.838 15.960 1.00 0.00 O ATOM 0 H GLY A 54 14.153 -10.551 12.357 1.00 0.00 H new ATOM 0 HA2 GLY A 54 16.778 -9.935 13.608 1.00 0.00 H new ATOM 0 HA3 GLY A 54 15.491 -8.761 13.416 1.00 0.00 H new TER 758 GLY A 54