USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 262 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 10 TYR OH : rot 93:sc= -1.32 USER MOD Set 1.2: A 13 GLN : amide:sc= 0 X(o=-1.3,f=-1.3) USER MOD Single : A 1 GLU N :NH3+ -169:sc= -0.0851 (180deg=-0.381) USER MOD Single : A 4 THR OG1 : rot 50:sc= 0.17 USER MOD Single : A 6 ASN :FLIP amide:sc= -0.688 F(o=-3.2!,f=-0.69) USER MOD Single : A 11 ASN : amide:sc=-0.00323 X(o=-0.0032,f=-0.47) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc=-0.00595 (180deg=-0.184) USER MOD Single : A 31 HIS : no HD1:sc= -1.35 X(o=-1.3,f=-1.8!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN :FLIP amide:sc= -6.19! C(o=-9.2!,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 46.447 10.336 0.732 1.00 0.00 N ATOM 2 CA GLU A 1 45.832 9.789 -0.505 1.00 0.00 C ATOM 3 C GLU A 1 46.842 9.743 -1.648 1.00 0.00 C ATOM 4 O GLU A 1 47.318 8.673 -2.024 1.00 0.00 O ATOM 5 CB GLU A 1 44.640 10.670 -0.886 1.00 0.00 C ATOM 6 CG GLU A 1 43.555 10.717 0.178 1.00 0.00 C ATOM 7 CD GLU A 1 43.737 11.870 1.144 1.00 0.00 C ATOM 8 OE1 GLU A 1 43.829 13.026 0.679 1.00 0.00 O ATOM 9 OE2 GLU A 1 43.788 11.619 2.366 1.00 0.00 O ATOM 0 H1 GLU A 1 45.804 10.185 1.535 1.00 0.00 H new ATOM 0 H2 GLU A 1 47.349 9.852 0.915 1.00 0.00 H new ATOM 0 H3 GLU A 1 46.619 11.355 0.613 1.00 0.00 H new ATOM 0 HA GLU A 1 45.500 8.767 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 1 44.994 11.683 -1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 1 44.209 10.301 -1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 1 42.581 10.802 -0.305 1.00 0.00 H new ATOM 0 HG3 GLU A 1 43.555 9.779 0.733 1.00 0.00 H new ATOM 18 N CYS A 2 47.168 10.913 -2.190 1.00 0.00 N ATOM 19 CA CYS A 2 48.126 11.016 -3.286 1.00 0.00 C ATOM 20 C CYS A 2 47.569 10.396 -4.569 1.00 0.00 C ATOM 21 O CYS A 2 47.355 11.094 -5.559 1.00 0.00 O ATOM 22 CB CYS A 2 49.452 10.354 -2.901 1.00 0.00 C ATOM 23 SG CYS A 2 50.888 10.949 -3.858 1.00 0.00 S ATOM 0 H CYS A 2 46.781 11.806 -1.886 1.00 0.00 H new ATOM 0 HA CYS A 2 48.306 12.074 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 2 49.638 10.528 -1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 2 49.360 9.276 -3.036 1.00 0.00 H new ATOM 28 N ASP A 3 47.337 9.082 -4.551 1.00 0.00 N ATOM 29 CA ASP A 3 46.805 8.382 -5.723 1.00 0.00 C ATOM 30 C ASP A 3 46.794 6.868 -5.502 1.00 0.00 C ATOM 31 O ASP A 3 46.893 6.398 -4.369 1.00 0.00 O ATOM 32 CB ASP A 3 47.637 8.722 -6.967 1.00 0.00 C ATOM 33 CG ASP A 3 46.793 9.283 -8.092 1.00 0.00 C ATOM 34 OD1 ASP A 3 46.085 10.287 -7.861 1.00 0.00 O ATOM 35 OD2 ASP A 3 46.839 8.720 -9.207 1.00 0.00 O ATOM 0 H ASP A 3 47.508 8.483 -3.743 1.00 0.00 H new ATOM 0 HA ASP A 3 45.778 8.714 -5.876 1.00 0.00 H new ATOM 0 HB2 ASP A 3 48.407 9.445 -6.699 1.00 0.00 H new ATOM 0 HB3 ASP A 3 48.150 7.825 -7.314 1.00 0.00 H new ATOM 40 N THR A 4 46.693 6.111 -6.595 1.00 0.00 N ATOM 41 CA THR A 4 46.691 4.656 -6.523 1.00 0.00 C ATOM 42 C THR A 4 48.126 4.154 -6.487 1.00 0.00 C ATOM 43 O THR A 4 48.749 3.931 -7.524 1.00 0.00 O ATOM 44 CB THR A 4 45.951 4.057 -7.721 1.00 0.00 C ATOM 45 OG1 THR A 4 46.345 4.694 -8.925 1.00 0.00 O ATOM 46 CG2 THR A 4 44.445 4.172 -7.612 1.00 0.00 C ATOM 0 H THR A 4 46.612 6.485 -7.540 1.00 0.00 H new ATOM 0 HA THR A 4 46.173 4.345 -5.616 1.00 0.00 H new ATOM 0 HB THR A 4 46.220 3.001 -7.728 1.00 0.00 H new ATOM 0 HG1 THR A 4 47.323 4.717 -8.978 1.00 0.00 H new ATOM 0 HG21 THR A 4 43.981 3.728 -8.493 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.104 3.648 -6.720 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.164 5.223 -7.545 1.00 0.00 H new ATOM 54 N ILE A 5 48.640 4.002 -5.276 1.00 0.00 N ATOM 55 CA ILE A 5 50.004 3.551 -5.055 1.00 0.00 C ATOM 56 C ILE A 5 50.102 2.921 -3.682 1.00 0.00 C ATOM 57 O ILE A 5 50.532 3.546 -2.715 1.00 0.00 O ATOM 58 CB ILE A 5 51.011 4.712 -5.147 1.00 0.00 C ATOM 59 CG1 ILE A 5 50.386 6.014 -4.642 1.00 0.00 C ATOM 60 CG2 ILE A 5 51.503 4.883 -6.575 1.00 0.00 C ATOM 61 CD1 ILE A 5 49.743 5.897 -3.277 1.00 0.00 C ATOM 0 H ILE A 5 48.121 4.188 -4.418 1.00 0.00 H new ATOM 0 HA ILE A 5 50.249 2.827 -5.832 1.00 0.00 H new ATOM 0 HB ILE A 5 51.864 4.470 -4.513 1.00 0.00 H new ATOM 0 HG12 ILE A 5 51.156 6.785 -4.605 1.00 0.00 H new ATOM 0 HG13 ILE A 5 49.636 6.347 -5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 5 52.214 5.708 -6.619 1.00 0.00 H new ATOM 0 HG22 ILE A 5 51.992 3.966 -6.904 1.00 0.00 H new ATOM 0 HG23 ILE A 5 50.657 5.098 -7.228 1.00 0.00 H new ATOM 0 HD11 ILE A 5 49.323 6.861 -2.989 1.00 0.00 H new ATOM 0 HD12 ILE A 5 48.949 5.151 -3.311 1.00 0.00 H new ATOM 0 HD13 ILE A 5 50.493 5.595 -2.546 1.00 0.00 H new ATOM 73 N ASN A 6 49.663 1.694 -3.598 1.00 0.00 N ATOM 74 CA ASN A 6 49.645 0.986 -2.337 1.00 0.00 C ATOM 75 C ASN A 6 51.001 0.360 -2.016 1.00 0.00 C ATOM 76 O ASN A 6 51.789 0.044 -2.908 1.00 0.00 O ATOM 77 CB ASN A 6 48.537 -0.059 -2.390 1.00 0.00 C ATOM 78 CG ASN A 6 48.956 -1.334 -3.102 1.00 0.00 C ATOM 79 OD1 ASN A 6 49.848 -1.201 -4.081 1.00 0.00 O flip ATOM 80 ND2 ASN A 6 48.485 -2.422 -2.777 1.00 0.00 N flip ATOM 0 H ASN A 6 49.310 1.157 -4.390 1.00 0.00 H new ATOM 0 HA ASN A 6 49.444 1.689 -1.529 1.00 0.00 H new ATOM 0 HB2 ASN A 6 48.226 -0.302 -1.374 1.00 0.00 H new ATOM 0 HB3 ASN A 6 47.670 0.365 -2.896 1.00 0.00 H new ATOM 0 HD21 ASN A 6 47.803 -2.477 -2.020 1.00 0.00 H new ATOM 0 HD22 ASN A 6 48.776 -3.270 -3.264 1.00 0.00 H new ATOM 87 N CYS A 7 51.268 0.230 -0.721 1.00 0.00 N ATOM 88 CA CYS A 7 52.534 -0.308 -0.227 1.00 0.00 C ATOM 89 C CYS A 7 52.926 -1.624 -0.882 1.00 0.00 C ATOM 90 O CYS A 7 52.116 -2.541 -1.015 1.00 0.00 O ATOM 91 CB CYS A 7 52.479 -0.520 1.286 1.00 0.00 C ATOM 92 SG CYS A 7 51.674 0.820 2.218 1.00 0.00 S ATOM 0 H CYS A 7 50.615 0.494 0.017 1.00 0.00 H new ATOM 0 HA CYS A 7 53.288 0.435 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 7 51.951 -1.452 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.496 -0.642 1.658 1.00 0.00 H new ATOM 97 N GLU A 8 54.201 -1.713 -1.242 1.00 0.00 N ATOM 98 CA GLU A 8 54.760 -2.920 -1.834 1.00 0.00 C ATOM 99 C GLU A 8 55.419 -3.748 -0.741 1.00 0.00 C ATOM 100 O GLU A 8 55.947 -3.190 0.222 1.00 0.00 O ATOM 101 CB GLU A 8 55.797 -2.566 -2.902 1.00 0.00 C ATOM 102 CG GLU A 8 55.308 -1.541 -3.912 1.00 0.00 C ATOM 103 CD GLU A 8 55.655 -1.916 -5.340 1.00 0.00 C ATOM 104 OE1 GLU A 8 56.584 -2.730 -5.531 1.00 0.00 O ATOM 105 OE2 GLU A 8 54.997 -1.397 -6.266 1.00 0.00 O ATOM 0 H GLU A 8 54.873 -0.954 -1.132 1.00 0.00 H new ATOM 0 HA GLU A 8 53.958 -3.489 -2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 8 56.693 -2.183 -2.413 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.086 -3.474 -3.430 1.00 0.00 H new ATOM 0 HG2 GLU A 8 54.227 -1.434 -3.821 1.00 0.00 H new ATOM 0 HG3 GLU A 8 55.745 -0.570 -3.679 1.00 0.00 H new ATOM 112 N ARG A 9 55.415 -5.068 -0.880 1.00 0.00 N ATOM 113 CA ARG A 9 56.051 -5.911 0.126 1.00 0.00 C ATOM 114 C ARG A 9 57.295 -6.575 -0.422 1.00 0.00 C ATOM 115 O ARG A 9 57.452 -6.776 -1.626 1.00 0.00 O ATOM 116 CB ARG A 9 55.116 -6.979 0.706 1.00 0.00 C ATOM 117 CG ARG A 9 53.745 -7.022 0.080 1.00 0.00 C ATOM 118 CD ARG A 9 52.747 -6.166 0.845 1.00 0.00 C ATOM 119 NE ARG A 9 51.781 -5.522 -0.042 1.00 0.00 N ATOM 120 CZ ARG A 9 50.877 -6.184 -0.761 1.00 0.00 C ATOM 121 NH1 ARG A 9 50.813 -7.509 -0.705 1.00 0.00 N ATOM 122 NH2 ARG A 9 50.032 -5.520 -1.537 1.00 0.00 N ATOM 0 H ARG A 9 54.989 -5.569 -1.660 1.00 0.00 H new ATOM 0 HA ARG A 9 56.321 -5.238 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 9 55.585 -7.956 0.589 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.007 -6.804 1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.806 -6.675 -0.952 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.392 -8.053 0.050 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.217 -6.786 1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 9 53.283 -5.404 1.411 1.00 0.00 H new ATOM 0 HE ARG A 9 51.800 -4.505 -0.115 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.459 -8.026 -0.108 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.118 -8.010 -1.259 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.074 -4.502 -1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.339 -6.027 -2.088 1.00 0.00 H new ATOM 136 N TYR A 10 58.172 -6.901 0.499 1.00 0.00 N ATOM 137 CA TYR A 10 59.441 -7.545 0.187 1.00 0.00 C ATOM 138 C TYR A 10 59.488 -8.969 0.722 1.00 0.00 C ATOM 139 O TYR A 10 60.179 -9.834 0.183 1.00 0.00 O ATOM 140 CB TYR A 10 60.591 -6.715 0.761 1.00 0.00 C ATOM 141 CG TYR A 10 60.789 -6.879 2.240 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.720 -6.808 3.117 1.00 0.00 C ATOM 143 CD2 TYR A 10 62.053 -7.090 2.755 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.901 -6.944 4.471 1.00 0.00 C ATOM 145 CE2 TYR A 10 62.253 -7.232 4.110 1.00 0.00 C ATOM 146 CZ TYR A 10 61.173 -7.159 4.972 1.00 0.00 C ATOM 147 OH TYR A 10 61.367 -7.297 6.327 1.00 0.00 O ATOM 0 H TYR A 10 58.030 -6.729 1.494 1.00 0.00 H new ATOM 0 HA TYR A 10 59.543 -7.601 -0.897 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.513 -6.990 0.249 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.408 -5.662 0.545 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.726 -6.643 2.729 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.898 -7.144 2.084 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.056 -6.884 5.141 1.00 0.00 H new ATOM 0 HE2 TYR A 10 63.247 -7.399 4.498 1.00 0.00 H new ATOM 0 HH TYR A 10 61.335 -8.247 6.567 1.00 0.00 H new ATOM 157 N ASN A 11 58.742 -9.190 1.781 1.00 0.00 N ATOM 158 CA ASN A 11 58.667 -10.498 2.426 1.00 0.00 C ATOM 159 C ASN A 11 57.364 -10.653 3.209 1.00 0.00 C ATOM 160 O ASN A 11 56.767 -11.728 3.235 1.00 0.00 O ATOM 161 CB ASN A 11 59.863 -10.695 3.360 1.00 0.00 C ATOM 162 CG ASN A 11 60.279 -12.149 3.467 1.00 0.00 C ATOM 163 OD1 ASN A 11 59.484 -13.055 3.213 1.00 0.00 O ATOM 164 ND2 ASN A 11 61.531 -12.380 3.846 1.00 0.00 N ATOM 0 H ASN A 11 58.167 -8.474 2.225 1.00 0.00 H new ATOM 0 HA ASN A 11 58.690 -11.260 1.647 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.705 -10.105 2.998 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.612 -10.318 4.351 1.00 0.00 H new ATOM 0 HD21 ASN A 11 61.868 -13.339 3.937 1.00 0.00 H new ATOM 0 HD22 ASN A 11 62.156 -11.599 4.046 1.00 0.00 H new ATOM 171 N GLY A 12 56.936 -9.568 3.848 1.00 0.00 N ATOM 172 CA GLY A 12 55.709 -9.598 4.632 1.00 0.00 C ATOM 173 C GLY A 12 55.576 -8.438 5.618 1.00 0.00 C ATOM 174 O GLY A 12 54.589 -8.358 6.348 1.00 0.00 O ATOM 0 H GLY A 12 57.415 -8.668 3.838 1.00 0.00 H new ATOM 0 HA2 GLY A 12 54.856 -9.585 3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 12 55.664 -10.537 5.183 1.00 0.00 H new ATOM 178 N GLN A 13 56.556 -7.534 5.636 1.00 0.00 N ATOM 179 CA GLN A 13 56.526 -6.376 6.528 1.00 0.00 C ATOM 180 C GLN A 13 56.090 -5.135 5.764 1.00 0.00 C ATOM 181 O GLN A 13 55.691 -4.132 6.355 1.00 0.00 O ATOM 182 CB GLN A 13 57.905 -6.139 7.143 1.00 0.00 C ATOM 183 CG GLN A 13 58.532 -7.395 7.725 1.00 0.00 C ATOM 184 CD GLN A 13 59.006 -7.204 9.153 1.00 0.00 C ATOM 185 OE1 GLN A 13 60.205 -7.223 9.430 1.00 0.00 O ATOM 186 NE2 GLN A 13 58.062 -7.016 10.069 1.00 0.00 N ATOM 0 H GLN A 13 57.383 -7.582 5.041 1.00 0.00 H new ATOM 0 HA GLN A 13 55.811 -6.577 7.326 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.569 -5.730 6.381 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.820 -5.387 7.928 1.00 0.00 H new ATOM 0 HG2 GLN A 13 57.806 -8.207 7.693 1.00 0.00 H new ATOM 0 HG3 GLN A 13 59.375 -7.697 7.104 1.00 0.00 H new ATOM 0 HE21 GLN A 13 57.080 -7.008 9.795 1.00 0.00 H new ATOM 0 HE22 GLN A 13 58.320 -6.880 11.046 1.00 0.00 H new ATOM 195 N VAL A 14 56.178 -5.220 4.440 1.00 0.00 N ATOM 196 CA VAL A 14 55.805 -4.128 3.555 1.00 0.00 C ATOM 197 C VAL A 14 56.949 -3.145 3.370 1.00 0.00 C ATOM 198 O VAL A 14 57.186 -2.266 4.200 1.00 0.00 O ATOM 199 CB VAL A 14 54.552 -3.370 4.037 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.973 -2.537 2.908 1.00 0.00 C ATOM 201 CG2 VAL A 14 53.510 -4.338 4.577 1.00 0.00 C ATOM 0 H VAL A 14 56.511 -6.051 3.952 1.00 0.00 H new ATOM 0 HA VAL A 14 55.570 -4.592 2.597 1.00 0.00 H new ATOM 0 HB VAL A 14 54.845 -2.702 4.847 1.00 0.00 H new ATOM 0 HG11 VAL A 14 53.089 -2.007 3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 14 54.717 -1.815 2.570 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.697 -3.189 2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 14 52.635 -3.781 4.911 1.00 0.00 H new ATOM 0 HG22 VAL A 14 53.218 -5.035 3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 14 53.929 -4.893 5.416 1.00 0.00 H new ATOM 211 N CYS A 15 57.642 -3.311 2.258 1.00 0.00 N ATOM 212 CA CYS A 15 58.763 -2.469 1.889 1.00 0.00 C ATOM 213 C CYS A 15 59.966 -2.681 2.782 1.00 0.00 C ATOM 214 O CYS A 15 60.593 -1.729 3.249 1.00 0.00 O ATOM 215 CB CYS A 15 58.369 -1.004 1.879 1.00 0.00 C ATOM 216 SG CYS A 15 58.053 -0.384 0.191 1.00 0.00 S ATOM 0 H CYS A 15 57.439 -4.044 1.578 1.00 0.00 H new ATOM 0 HA CYS A 15 59.050 -2.764 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.475 -0.866 2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 15 59.162 -0.414 2.338 1.00 0.00 H new ATOM 221 N GLY A 16 60.298 -3.936 2.995 1.00 0.00 N ATOM 222 CA GLY A 16 61.446 -4.265 3.811 1.00 0.00 C ATOM 223 C GLY A 16 61.520 -3.470 5.100 1.00 0.00 C ATOM 224 O GLY A 16 62.477 -2.734 5.334 1.00 0.00 O ATOM 0 H GLY A 16 59.794 -4.739 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.419 -5.328 4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.354 -4.091 3.234 1.00 0.00 H new ATOM 228 N GLY A 17 60.502 -3.633 5.940 1.00 0.00 N ATOM 229 CA GLY A 17 60.457 -2.936 7.215 1.00 0.00 C ATOM 230 C GLY A 17 60.593 -1.431 7.072 1.00 0.00 C ATOM 231 O GLY A 17 60.927 -0.934 5.996 1.00 0.00 O ATOM 0 H GLY A 17 59.702 -4.239 5.759 1.00 0.00 H new ATOM 0 HA2 GLY A 17 59.516 -3.165 7.715 1.00 0.00 H new ATOM 0 HA3 GLY A 17 61.257 -3.309 7.855 1.00 0.00 H new ATOM 235 N PRO A 18 60.330 -0.671 8.150 1.00 0.00 N ATOM 236 CA PRO A 18 60.421 0.788 8.128 1.00 0.00 C ATOM 237 C PRO A 18 61.850 1.292 8.287 1.00 0.00 C ATOM 238 O PRO A 18 62.187 2.382 7.827 1.00 0.00 O ATOM 239 CB PRO A 18 59.579 1.198 9.332 1.00 0.00 C ATOM 240 CG PRO A 18 59.736 0.074 10.298 1.00 0.00 C ATOM 241 CD PRO A 18 59.915 -1.178 9.473 1.00 0.00 C ATOM 0 HA PRO A 18 60.083 1.204 7.179 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.927 2.139 9.758 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.534 1.341 9.056 1.00 0.00 H new ATOM 0 HG2 PRO A 18 60.596 0.237 10.947 1.00 0.00 H new ATOM 0 HG3 PRO A 18 58.861 -0.008 10.943 1.00 0.00 H new ATOM 0 HD2 PRO A 18 60.669 -1.837 9.904 1.00 0.00 H new ATOM 0 HD3 PRO A 18 58.990 -1.751 9.410 1.00 0.00 H new ATOM 249 N GLY A 19 62.684 0.497 8.945 1.00 0.00 N ATOM 250 CA GLY A 19 64.068 0.884 9.157 1.00 0.00 C ATOM 251 C GLY A 19 64.749 1.344 7.882 1.00 0.00 C ATOM 252 O GLY A 19 65.706 2.117 7.927 1.00 0.00 O ATOM 0 H GLY A 19 62.428 -0.409 9.336 1.00 0.00 H new ATOM 0 HA2 GLY A 19 64.108 1.685 9.895 1.00 0.00 H new ATOM 0 HA3 GLY A 19 64.617 0.040 9.573 1.00 0.00 H new ATOM 256 N ARG A 20 64.257 0.866 6.743 1.00 0.00 N ATOM 257 CA ARG A 20 64.829 1.229 5.453 1.00 0.00 C ATOM 258 C ARG A 20 63.945 2.227 4.708 1.00 0.00 C ATOM 259 O ARG A 20 64.423 3.270 4.260 1.00 0.00 O ATOM 260 CB ARG A 20 65.040 -0.022 4.602 1.00 0.00 C ATOM 261 CG ARG A 20 65.802 -1.118 5.326 1.00 0.00 C ATOM 262 CD ARG A 20 65.172 -2.484 5.104 1.00 0.00 C ATOM 263 NE ARG A 20 66.169 -3.493 4.759 1.00 0.00 N ATOM 264 CZ ARG A 20 66.052 -4.787 5.050 1.00 0.00 C ATOM 265 NH1 ARG A 20 64.973 -5.241 5.676 1.00 0.00 N ATOM 266 NH2 ARG A 20 67.014 -5.632 4.708 1.00 0.00 N ATOM 0 H ARG A 20 63.464 0.227 6.688 1.00 0.00 H new ATOM 0 HA ARG A 20 65.791 1.708 5.637 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.070 -0.409 4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.581 0.250 3.696 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.835 -1.133 4.978 1.00 0.00 H new ATOM 0 HG3 ARG A 20 65.828 -0.899 6.393 1.00 0.00 H new ATOM 0 HD2 ARG A 20 64.642 -2.790 6.006 1.00 0.00 H new ATOM 0 HD3 ARG A 20 64.432 -2.417 4.307 1.00 0.00 H new ATOM 0 HE ARG A 20 67.007 -3.188 4.264 1.00 0.00 H new ATOM 0 HH11 ARG A 20 64.226 -4.597 5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 20 64.891 -6.234 5.896 1.00 0.00 H new ATOM 0 HH21 ARG A 20 67.843 -5.291 4.222 1.00 0.00 H new ATOM 0 HH22 ARG A 20 66.925 -6.623 4.931 1.00 0.00 H new ATOM 280 N GLY A 21 62.658 1.909 4.572 1.00 0.00 N ATOM 281 CA GLY A 21 61.757 2.806 3.870 1.00 0.00 C ATOM 282 C GLY A 21 60.289 2.497 4.099 1.00 0.00 C ATOM 283 O GLY A 21 59.898 1.336 4.226 1.00 0.00 O ATOM 0 H GLY A 21 62.228 1.056 4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.958 3.830 4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.968 2.756 2.802 1.00 0.00 H new ATOM 287 N LEU A 22 59.480 3.551 4.151 1.00 0.00 N ATOM 288 CA LEU A 22 58.046 3.430 4.364 1.00 0.00 C ATOM 289 C LEU A 22 57.286 3.459 3.051 1.00 0.00 C ATOM 290 O LEU A 22 57.894 3.522 1.993 1.00 0.00 O ATOM 291 CB LEU A 22 57.583 4.559 5.246 1.00 0.00 C ATOM 292 CG LEU A 22 58.074 4.483 6.682 1.00 0.00 C ATOM 293 CD1 LEU A 22 58.353 3.052 7.110 1.00 0.00 C ATOM 294 CD2 LEU A 22 59.305 5.350 6.883 1.00 0.00 C ATOM 0 H LEU A 22 59.803 4.513 4.046 1.00 0.00 H new ATOM 0 HA LEU A 22 57.847 2.471 4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 22 57.916 5.502 4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 22 56.493 4.577 5.249 1.00 0.00 H new ATOM 0 HG LEU A 22 57.274 4.866 7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 22 58.702 3.043 8.143 1.00 0.00 H new ATOM 0 HD12 LEU A 22 57.439 2.464 7.030 1.00 0.00 H new ATOM 0 HD13 LEU A 22 59.119 2.622 6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 22 59.636 5.278 7.919 1.00 0.00 H new ATOM 0 HD22 LEU A 22 60.102 5.009 6.223 1.00 0.00 H new ATOM 0 HD23 LEU A 22 59.061 6.387 6.652 1.00 0.00 H new ATOM 306 N CYS A 23 55.955 3.401 3.135 1.00 0.00 N ATOM 307 CA CYS A 23 55.102 3.397 1.945 1.00 0.00 C ATOM 308 C CYS A 23 54.029 4.488 1.986 1.00 0.00 C ATOM 309 O CYS A 23 53.132 4.441 2.827 1.00 0.00 O ATOM 310 CB CYS A 23 54.413 2.035 1.836 1.00 0.00 C ATOM 311 SG CYS A 23 53.226 1.695 3.178 1.00 0.00 S ATOM 0 H CYS A 23 55.444 3.356 4.017 1.00 0.00 H new ATOM 0 HA CYS A 23 55.740 3.593 1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 23 53.891 1.979 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 23 55.173 1.254 1.831 1.00 0.00 H new ATOM 316 N PHE A 24 54.075 5.453 1.060 1.00 0.00 N ATOM 317 CA PHE A 24 53.023 6.477 1.040 1.00 0.00 C ATOM 318 C PHE A 24 52.887 7.144 -0.315 1.00 0.00 C ATOM 319 O PHE A 24 53.374 6.638 -1.327 1.00 0.00 O ATOM 320 CB PHE A 24 53.184 7.545 2.144 1.00 0.00 C ATOM 321 CG PHE A 24 54.536 7.669 2.765 1.00 0.00 C ATOM 322 CD1 PHE A 24 55.491 8.524 2.238 1.00 0.00 C ATOM 323 CD2 PHE A 24 54.830 6.963 3.912 1.00 0.00 C ATOM 324 CE1 PHE A 24 56.719 8.664 2.854 1.00 0.00 C ATOM 325 CE2 PHE A 24 56.056 7.091 4.529 1.00 0.00 C ATOM 326 CZ PHE A 24 57.002 7.945 4.001 1.00 0.00 C ATOM 0 H PHE A 24 54.795 5.547 0.344 1.00 0.00 H new ATOM 0 HA PHE A 24 52.103 5.931 1.248 1.00 0.00 H new ATOM 0 HB2 PHE A 24 52.913 8.513 1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 24 52.465 7.329 2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 24 55.274 9.084 1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 24 54.089 6.300 4.333 1.00 0.00 H new ATOM 0 HE1 PHE A 24 57.458 9.334 2.440 1.00 0.00 H new ATOM 0 HE2 PHE A 24 56.275 6.525 5.422 1.00 0.00 H new ATOM 0 HZ PHE A 24 57.963 8.052 4.483 1.00 0.00 H new ATOM 336 N CYS A 25 52.219 8.299 -0.305 1.00 0.00 N ATOM 337 CA CYS A 25 51.987 9.103 -1.488 1.00 0.00 C ATOM 338 C CYS A 25 53.033 8.825 -2.557 1.00 0.00 C ATOM 339 O CYS A 25 54.234 8.954 -2.317 1.00 0.00 O ATOM 340 CB CYS A 25 52.026 10.571 -1.070 1.00 0.00 C ATOM 341 SG CYS A 25 52.116 11.755 -2.454 1.00 0.00 S ATOM 0 H CYS A 25 51.821 8.701 0.544 1.00 0.00 H new ATOM 0 HA CYS A 25 51.017 8.854 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 25 51.137 10.790 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.887 10.727 -0.420 1.00 0.00 H new ATOM 346 N GLY A 26 52.569 8.414 -3.725 1.00 0.00 N ATOM 347 CA GLY A 26 53.474 8.089 -4.798 1.00 0.00 C ATOM 348 C GLY A 26 54.059 6.706 -4.619 1.00 0.00 C ATOM 349 O GLY A 26 53.695 5.776 -5.335 1.00 0.00 O ATOM 0 H GLY A 26 51.580 8.300 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 26 52.947 8.144 -5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 26 54.277 8.825 -4.835 1.00 0.00 H new ATOM 353 N LYS A 27 54.970 6.563 -3.662 1.00 0.00 N ATOM 354 CA LYS A 27 55.595 5.271 -3.406 1.00 0.00 C ATOM 355 C LYS A 27 56.124 5.154 -1.981 1.00 0.00 C ATOM 356 O LYS A 27 55.708 5.878 -1.077 1.00 0.00 O ATOM 357 CB LYS A 27 56.770 5.053 -4.340 1.00 0.00 C ATOM 358 CG LYS A 27 56.532 5.444 -5.792 1.00 0.00 C ATOM 359 CD LYS A 27 55.906 4.306 -6.581 1.00 0.00 C ATOM 360 CE LYS A 27 56.924 3.220 -6.893 1.00 0.00 C ATOM 361 NZ LYS A 27 57.936 3.672 -7.888 1.00 0.00 N ATOM 0 H LYS A 27 55.290 7.319 -3.056 1.00 0.00 H new ATOM 0 HA LYS A 27 54.818 4.524 -3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 27 57.621 5.620 -3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.049 4.000 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 27 55.881 6.317 -5.832 1.00 0.00 H new ATOM 0 HG3 LYS A 27 57.478 5.730 -6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 27 55.079 3.879 -6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 27 55.488 4.693 -7.510 1.00 0.00 H new ATOM 0 HE2 LYS A 27 57.428 2.921 -5.974 1.00 0.00 H new ATOM 0 HE3 LYS A 27 56.408 2.339 -7.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 58.436 2.846 -8.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 57.460 4.181 -8.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 58.619 4.305 -7.425 1.00 0.00 H new ATOM 375 N CYS A 28 57.080 4.236 -1.816 1.00 0.00 N ATOM 376 CA CYS A 28 57.725 4.003 -0.544 1.00 0.00 C ATOM 377 C CYS A 28 58.884 4.971 -0.362 1.00 0.00 C ATOM 378 O CYS A 28 59.785 5.039 -1.200 1.00 0.00 O ATOM 379 CB CYS A 28 58.241 2.560 -0.472 1.00 0.00 C ATOM 380 SG CYS A 28 57.161 1.414 0.443 1.00 0.00 S ATOM 0 H CYS A 28 57.421 3.638 -2.569 1.00 0.00 H new ATOM 0 HA CYS A 28 56.998 4.162 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 28 58.372 2.184 -1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 28 59.225 2.563 -0.004 1.00 0.00 H new ATOM 385 N ARG A 29 58.863 5.715 0.732 1.00 0.00 N ATOM 386 CA ARG A 29 59.921 6.673 1.012 1.00 0.00 C ATOM 387 C ARG A 29 61.090 5.982 1.699 1.00 0.00 C ATOM 388 O ARG A 29 61.191 5.979 2.926 1.00 0.00 O ATOM 389 CB ARG A 29 59.385 7.805 1.887 1.00 0.00 C ATOM 390 CG ARG A 29 60.443 8.803 2.322 1.00 0.00 C ATOM 391 CD ARG A 29 59.851 9.903 3.189 1.00 0.00 C ATOM 392 NE ARG A 29 60.762 10.312 4.253 1.00 0.00 N ATOM 393 CZ ARG A 29 61.066 9.552 5.302 1.00 0.00 C ATOM 394 NH1 ARG A 29 60.540 8.340 5.428 1.00 0.00 N ATOM 395 NH2 ARG A 29 61.902 10.003 6.228 1.00 0.00 N ATOM 0 H ARG A 29 58.128 5.675 1.438 1.00 0.00 H new ATOM 0 HA ARG A 29 60.272 7.094 0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 29 58.604 8.334 1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 29 58.919 7.375 2.774 1.00 0.00 H new ATOM 0 HG2 ARG A 29 61.227 8.285 2.875 1.00 0.00 H new ATOM 0 HG3 ARG A 29 60.911 9.244 1.442 1.00 0.00 H new ATOM 0 HD2 ARG A 29 59.611 10.765 2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 29 58.915 9.555 3.627 1.00 0.00 H new ATOM 0 HE ARG A 29 61.191 11.235 4.189 1.00 0.00 H new ATOM 0 HH11 ARG A 29 59.899 7.986 4.718 1.00 0.00 H new ATOM 0 HH12 ARG A 29 60.777 7.762 6.235 1.00 0.00 H new ATOM 0 HH21 ARG A 29 62.312 10.932 6.136 1.00 0.00 H new ATOM 0 HH22 ARG A 29 62.135 9.420 7.032 1.00 0.00 H new ATOM 409 N CYS A 30 61.970 5.390 0.897 1.00 0.00 N ATOM 410 CA CYS A 30 63.130 4.690 1.434 1.00 0.00 C ATOM 411 C CYS A 30 64.364 5.578 1.416 1.00 0.00 C ATOM 412 O CYS A 30 64.582 6.347 0.480 1.00 0.00 O ATOM 413 CB CYS A 30 63.407 3.388 0.673 1.00 0.00 C ATOM 414 SG CYS A 30 63.015 3.422 -1.108 1.00 0.00 S ATOM 0 H CYS A 30 61.902 5.381 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 30 62.898 4.436 2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.461 3.136 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 30 62.834 2.586 1.138 1.00 0.00 H new ATOM 419 N HIS A 31 65.167 5.459 2.464 1.00 0.00 N ATOM 420 CA HIS A 31 66.389 6.244 2.591 1.00 0.00 C ATOM 421 C HIS A 31 67.348 5.926 1.448 1.00 0.00 C ATOM 422 O HIS A 31 67.247 4.874 0.817 1.00 0.00 O ATOM 423 CB HIS A 31 67.060 5.978 3.945 1.00 0.00 C ATOM 424 CG HIS A 31 66.089 5.710 5.058 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.821 6.255 5.099 1.00 0.00 N ATOM 426 CD2 HIS A 31 66.198 4.937 6.164 1.00 0.00 C ATOM 427 CE1 HIS A 31 64.194 5.828 6.182 1.00 0.00 C ATOM 428 NE2 HIS A 31 65.008 5.028 6.845 1.00 0.00 N ATOM 0 H HIS A 31 64.994 4.823 3.243 1.00 0.00 H new ATOM 0 HA HIS A 31 66.127 7.301 2.538 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.731 5.124 3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.675 6.838 4.211 1.00 0.00 H new ATOM 0 HD2 HIS A 31 67.060 4.356 6.457 1.00 0.00 H new ATOM 0 HE1 HIS A 31 63.188 6.089 6.474 1.00 0.00 H new ATOM 0 HE2 HIS A 31 64.789 4.554 7.721 1.00 0.00 H new ATOM 437 N PRO A 32 68.289 6.838 1.161 1.00 0.00 N ATOM 438 CA PRO A 32 69.262 6.654 0.079 1.00 0.00 C ATOM 439 C PRO A 32 70.116 5.420 0.264 1.00 0.00 C ATOM 440 O PRO A 32 70.912 5.319 1.196 1.00 0.00 O ATOM 441 CB PRO A 32 70.120 7.919 0.136 1.00 0.00 C ATOM 442 CG PRO A 32 69.293 8.914 0.878 1.00 0.00 C ATOM 443 CD PRO A 32 68.477 8.121 1.856 1.00 0.00 C ATOM 0 HA PRO A 32 68.767 6.508 -0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.065 7.732 0.646 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.363 8.276 -0.865 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.923 9.640 1.392 1.00 0.00 H new ATOM 0 HG3 PRO A 32 68.652 9.474 0.198 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.996 7.994 2.806 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.525 8.605 2.075 1.00 0.00 H new ATOM 451 N GLY A 33 69.941 4.489 -0.657 1.00 0.00 N ATOM 452 CA GLY A 33 70.693 3.261 -0.630 1.00 0.00 C ATOM 453 C GLY A 33 69.826 2.048 -0.349 1.00 0.00 C ATOM 454 O GLY A 33 70.265 1.104 0.309 1.00 0.00 O ATOM 0 H GLY A 33 69.282 4.566 -1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.197 3.128 -1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.469 3.332 0.132 1.00 0.00 H new ATOM 458 N PHE A 34 68.593 2.069 -0.847 1.00 0.00 N ATOM 459 CA PHE A 34 67.668 0.960 -0.642 1.00 0.00 C ATOM 460 C PHE A 34 66.949 0.598 -1.937 1.00 0.00 C ATOM 461 O PHE A 34 66.679 1.461 -2.772 1.00 0.00 O ATOM 462 CB PHE A 34 66.648 1.317 0.441 1.00 0.00 C ATOM 463 CG PHE A 34 67.238 1.379 1.821 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.099 0.388 2.264 1.00 0.00 C ATOM 465 CD2 PHE A 34 66.934 2.429 2.673 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.646 0.443 3.531 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.478 2.488 3.942 1.00 0.00 C ATOM 468 CZ PHE A 34 68.335 1.494 4.372 1.00 0.00 C ATOM 0 H PHE A 34 68.212 2.841 -1.394 1.00 0.00 H new ATOM 0 HA PHE A 34 68.245 0.094 -0.319 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.199 2.281 0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 34 65.845 0.580 0.430 1.00 0.00 H new ATOM 0 HD1 PHE A 34 68.345 -0.437 1.611 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.265 3.209 2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 34 69.317 -0.335 3.864 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.233 3.311 4.597 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.761 1.538 5.363 1.00 0.00 H new ATOM 478 N GLU A 35 66.637 -0.686 -2.096 1.00 0.00 N ATOM 479 CA GLU A 35 65.945 -1.164 -3.287 1.00 0.00 C ATOM 480 C GLU A 35 65.178 -2.453 -2.997 1.00 0.00 C ATOM 481 O GLU A 35 63.984 -2.417 -2.727 1.00 0.00 O ATOM 482 CB GLU A 35 66.937 -1.381 -4.435 1.00 0.00 C ATOM 483 CG GLU A 35 66.948 -0.250 -5.449 1.00 0.00 C ATOM 484 CD GLU A 35 68.351 0.147 -5.868 1.00 0.00 C ATOM 485 OE1 GLU A 35 69.206 -0.753 -6.002 1.00 0.00 O ATOM 486 OE2 GLU A 35 68.592 1.357 -6.060 1.00 0.00 O ATOM 0 H GLU A 35 66.853 -1.413 -1.414 1.00 0.00 H new ATOM 0 HA GLU A 35 65.226 -0.401 -3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 35 67.939 -1.497 -4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 35 66.692 -2.313 -4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 35 66.382 -0.552 -6.330 1.00 0.00 H new ATOM 0 HG3 GLU A 35 66.441 0.617 -5.026 1.00 0.00 H new ATOM 493 N GLY A 36 65.863 -3.594 -3.056 1.00 0.00 N ATOM 494 CA GLY A 36 65.198 -4.863 -2.794 1.00 0.00 C ATOM 495 C GLY A 36 63.945 -5.038 -3.631 1.00 0.00 C ATOM 496 O GLY A 36 63.802 -4.404 -4.676 1.00 0.00 O ATOM 0 H GLY A 36 66.856 -3.664 -3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 36 65.888 -5.682 -3.000 1.00 0.00 H new ATOM 0 HA3 GLY A 36 64.938 -4.923 -1.737 1.00 0.00 H new ATOM 500 N SER A 37 63.013 -5.860 -3.152 1.00 0.00 N ATOM 501 CA SER A 37 61.754 -6.056 -3.857 1.00 0.00 C ATOM 502 C SER A 37 60.877 -4.832 -3.625 1.00 0.00 C ATOM 503 O SER A 37 59.861 -4.627 -4.290 1.00 0.00 O ATOM 504 CB SER A 37 61.045 -7.321 -3.364 1.00 0.00 C ATOM 505 OG SER A 37 61.761 -8.485 -3.739 1.00 0.00 O ATOM 0 H SER A 37 63.106 -6.394 -2.288 1.00 0.00 H new ATOM 0 HA SER A 37 61.947 -6.181 -4.922 1.00 0.00 H new ATOM 0 HB2 SER A 37 60.944 -7.286 -2.279 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.037 -7.361 -3.777 1.00 0.00 H new ATOM 0 HG SER A 37 61.289 -9.279 -3.411 1.00 0.00 H new ATOM 511 N ALA A 38 61.312 -4.019 -2.667 1.00 0.00 N ATOM 512 CA ALA A 38 60.638 -2.796 -2.293 1.00 0.00 C ATOM 513 C ALA A 38 61.667 -1.709 -2.059 1.00 0.00 C ATOM 514 O ALA A 38 61.958 -0.901 -2.941 1.00 0.00 O ATOM 515 CB ALA A 38 59.853 -3.013 -1.026 1.00 0.00 C ATOM 0 H ALA A 38 62.157 -4.201 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 38 59.960 -2.500 -3.093 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.347 -2.088 -0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.113 -3.797 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.530 -3.311 -0.225 1.00 0.00 H new ATOM 521 N CYS A 39 62.243 -1.730 -0.860 1.00 0.00 N ATOM 522 CA CYS A 39 63.274 -0.788 -0.492 1.00 0.00 C ATOM 523 C CYS A 39 64.134 -1.352 0.641 1.00 0.00 C ATOM 524 O CYS A 39 64.426 -0.657 1.614 1.00 0.00 O ATOM 525 CB CYS A 39 62.680 0.557 -0.079 1.00 0.00 C ATOM 526 SG CYS A 39 62.157 1.612 -1.473 1.00 0.00 S ATOM 0 H CYS A 39 62.005 -2.398 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 39 63.901 -0.625 -1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 39 61.821 0.378 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 39 63.417 1.099 0.514 1.00 0.00 H new ATOM 531 N GLN A 40 64.508 -2.622 0.528 1.00 0.00 N ATOM 532 CA GLN A 40 65.301 -3.279 1.568 1.00 0.00 C ATOM 533 C GLN A 40 66.787 -3.352 1.217 1.00 0.00 C ATOM 534 O GLN A 40 67.643 -3.303 2.101 1.00 0.00 O ATOM 535 CB GLN A 40 64.767 -4.696 1.827 1.00 0.00 C ATOM 536 CG GLN A 40 65.082 -5.684 0.711 1.00 0.00 C ATOM 537 CD GLN A 40 63.842 -6.189 0.008 1.00 0.00 C ATOM 538 OE1 GLN A 40 62.907 -5.288 -0.253 1.00 0.00 O flip ATOM 539 NE2 GLN A 40 63.725 -7.376 -0.296 1.00 0.00 N flip ATOM 0 H GLN A 40 64.278 -3.217 -0.268 1.00 0.00 H new ATOM 0 HA GLN A 40 65.205 -2.671 2.468 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.190 -5.069 2.760 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.687 -4.648 1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.737 -5.206 -0.017 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.629 -6.531 1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 40 64.472 -8.035 -0.075 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.882 -7.701 -0.769 1.00 0.00 H new ATOM 548 N ALA A 41 67.089 -3.496 -0.066 1.00 0.00 N ATOM 549 CA ALA A 41 68.472 -3.609 -0.511 1.00 0.00 C ATOM 550 C ALA A 41 69.045 -2.259 -0.924 1.00 0.00 C ATOM 551 O ALA A 41 69.638 -1.581 -0.060 1.00 0.00 O ATOM 552 CB ALA A 41 68.562 -4.606 -1.655 1.00 0.00 C ATOM 553 OXT ALA A 41 68.903 -1.894 -2.109 1.00 0.00 O ATOM 0 H ALA A 41 66.398 -3.537 -0.815 1.00 0.00 H new ATOM 0 HA ALA A 41 69.071 -3.968 0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.597 -4.688 -1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.211 -5.581 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 41 67.942 -4.265 -2.484 1.00 0.00 H new TER 559 ALA A 41