USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 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 5 ASN : amide:sc= -1.61 X(o=-3.1,f=-3.2) USER MOD Set 1.2: A 8 THR OG1 : rot -130:sc= -1.48 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -4.84 K(o=-4.8,f=-11!) USER MOD Single : A 34 TYR OH : rot -106:sc= 0.662 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 0.201 0.213 -2.902 1.00 50.12 N ATOM 9 CA CYS A 2 -0.546 -0.039 -4.128 1.00 54.53 C ATOM 10 C CYS A 2 -1.624 1.022 -4.336 1.00 30.12 C ATOM 11 O CYS A 2 -1.460 2.174 -3.934 1.00 53.45 O ATOM 12 CB CYS A 2 -1.185 -1.428 -4.085 1.00 63.33 C ATOM 13 SG CYS A 2 -0.094 -2.727 -3.421 1.00 63.30 S ATOM 0 HA CYS A 2 0.152 0.007 -4.964 1.00 54.53 H new ATOM 0 HB2 CYS A 2 -2.089 -1.382 -3.478 1.00 63.33 H new ATOM 0 HB3 CYS A 2 -1.492 -1.706 -5.093 1.00 63.33 H new ATOM 18 N ILE A 3 -2.725 0.624 -4.965 1.00 23.45 N ATOM 19 CA ILE A 3 -3.829 1.539 -5.224 1.00 32.31 C ATOM 20 C ILE A 3 -4.980 0.826 -5.926 1.00 13.14 C ATOM 21 O ILE A 3 -4.796 0.214 -6.978 1.00 75.34 O ATOM 22 CB ILE A 3 -3.380 2.734 -6.084 1.00 44.34 C ATOM 23 CG1 ILE A 3 -2.154 2.357 -6.919 1.00 41.41 C ATOM 24 CG2 ILE A 3 -3.078 3.937 -5.203 1.00 44.22 C ATOM 25 CD1 ILE A 3 -1.980 3.210 -8.157 1.00 35.33 C ATOM 0 H ILE A 3 -2.876 -0.326 -5.304 1.00 23.45 H new ATOM 0 HA ILE A 3 -4.168 1.906 -4.255 1.00 32.31 H new ATOM 0 HB ILE A 3 -4.191 3.000 -6.762 1.00 44.34 H new ATOM 0 HG12 ILE A 3 -1.262 2.444 -6.299 1.00 41.41 H new ATOM 0 HG13 ILE A 3 -2.235 1.311 -7.216 1.00 41.41 H new ATOM 0 HG21 ILE A 3 -2.762 4.774 -5.826 1.00 44.22 H new ATOM 0 HG22 ILE A 3 -3.974 4.216 -4.648 1.00 44.22 H new ATOM 0 HG23 ILE A 3 -2.282 3.685 -4.503 1.00 44.22 H new ATOM 0 HD11 ILE A 3 -1.092 2.887 -8.700 1.00 35.33 H new ATOM 0 HD12 ILE A 3 -2.855 3.104 -8.798 1.00 35.33 H new ATOM 0 HD13 ILE A 3 -1.867 4.254 -7.866 1.00 35.33 H new ATOM 37 N LEU A 4 -6.168 0.911 -5.337 1.00 52.30 N ATOM 38 CA LEU A 4 -7.352 0.276 -5.907 1.00 4.15 C ATOM 39 C LEU A 4 -7.226 -1.244 -5.868 1.00 43.50 C ATOM 40 O LEU A 4 -6.549 -1.841 -6.703 1.00 62.34 O ATOM 41 CB LEU A 4 -7.563 0.745 -7.347 1.00 12.51 C ATOM 42 CG LEU A 4 -9.014 0.817 -7.823 1.00 55.21 C ATOM 43 CD1 LEU A 4 -9.166 1.860 -8.919 1.00 44.35 C ATOM 44 CD2 LEU A 4 -9.483 -0.545 -8.312 1.00 72.35 C ATOM 0 H LEU A 4 -6.337 1.413 -4.465 1.00 52.30 H new ATOM 0 HA LEU A 4 -8.215 0.566 -5.307 1.00 4.15 H new ATOM 0 HB2 LEU A 4 -7.117 1.733 -7.455 1.00 12.51 H new ATOM 0 HB3 LEU A 4 -7.017 0.074 -8.010 1.00 12.51 H new ATOM 0 HG LEU A 4 -9.638 1.113 -6.980 1.00 55.21 H new ATOM 0 HD11 LEU A 4 -10.206 1.897 -9.245 1.00 44.35 H new ATOM 0 HD12 LEU A 4 -8.871 2.837 -8.535 1.00 44.35 H new ATOM 0 HD13 LEU A 4 -8.530 1.595 -9.764 1.00 44.35 H new ATOM 0 HD21 LEU A 4 -10.518 -0.475 -8.647 1.00 72.35 H new ATOM 0 HD22 LEU A 4 -8.855 -0.870 -9.141 1.00 72.35 H new ATOM 0 HD23 LEU A 4 -9.413 -1.267 -7.499 1.00 72.35 H new ATOM 56 N ASN A 5 -7.884 -1.862 -4.893 1.00 74.25 N ATOM 57 CA ASN A 5 -7.848 -3.313 -4.747 1.00 44.21 C ATOM 58 C ASN A 5 -8.749 -3.767 -3.603 1.00 22.20 C ATOM 59 O ASN A 5 -9.398 -2.952 -2.949 1.00 73.22 O ATOM 60 CB ASN A 5 -6.413 -3.785 -4.500 1.00 34.01 C ATOM 61 CG ASN A 5 -5.689 -2.926 -3.481 1.00 74.20 C ATOM 62 OD1 ASN A 5 -4.875 -2.074 -3.837 1.00 75.03 O ATOM 63 ND2 ASN A 5 -5.983 -3.148 -2.205 1.00 53.21 N ATOM 0 H ASN A 5 -8.448 -1.381 -4.192 1.00 74.25 H new ATOM 0 HA ASN A 5 -8.215 -3.756 -5.672 1.00 44.21 H new ATOM 0 HB2 ASN A 5 -6.428 -4.819 -4.155 1.00 34.01 H new ATOM 0 HB3 ASN A 5 -5.862 -3.771 -5.440 1.00 34.01 H new ATOM 0 HD21 ASN A 5 -5.527 -2.602 -1.474 1.00 53.21 H new ATOM 0 HD22 ASN A 5 -6.664 -3.865 -1.956 1.00 53.21 H new ATOM 70 N GLY A 6 -8.782 -5.075 -3.367 1.00 31.34 N ATOM 71 CA GLY A 6 -9.606 -5.616 -2.301 1.00 41.21 C ATOM 72 C GLY A 6 -8.782 -6.210 -1.176 1.00 12.00 C ATOM 73 O GLY A 6 -9.074 -5.989 -0.001 1.00 3.25 O ATOM 0 H GLY A 6 -8.253 -5.770 -3.895 1.00 31.34 H new ATOM 0 HA2 GLY A 6 -10.244 -4.827 -1.903 1.00 41.21 H new ATOM 0 HA3 GLY A 6 -10.265 -6.383 -2.709 1.00 41.21 H new ATOM 77 N ARG A 7 -7.751 -6.968 -1.536 1.00 14.22 N ATOM 78 CA ARG A 7 -6.885 -7.598 -0.547 1.00 62.23 C ATOM 79 C ARG A 7 -5.580 -6.822 -0.395 1.00 21.25 C ATOM 80 O ARG A 7 -5.462 -5.946 0.463 1.00 51.12 O ATOM 81 CB ARG A 7 -6.587 -9.044 -0.947 1.00 63.44 C ATOM 82 CG ARG A 7 -7.721 -10.008 -0.639 1.00 53.33 C ATOM 83 CD ARG A 7 -7.817 -11.108 -1.685 1.00 14.12 C ATOM 84 NE ARG A 7 -8.911 -12.035 -1.405 1.00 41.32 N ATOM 85 CZ ARG A 7 -9.285 -13.002 -2.235 1.00 40.24 C ATOM 86 NH1 ARG A 7 -8.656 -13.168 -3.391 1.00 34.11 N ATOM 87 NH2 ARG A 7 -10.290 -13.805 -1.910 1.00 65.42 N ATOM 0 H ARG A 7 -7.495 -7.160 -2.505 1.00 14.22 H new ATOM 0 HA ARG A 7 -7.405 -7.593 0.411 1.00 62.23 H new ATOM 0 HB2 ARG A 7 -6.371 -9.079 -2.015 1.00 63.44 H new ATOM 0 HB3 ARG A 7 -5.688 -9.377 -0.429 1.00 63.44 H new ATOM 0 HG2 ARG A 7 -7.566 -10.452 0.344 1.00 53.33 H new ATOM 0 HG3 ARG A 7 -8.663 -9.462 -0.597 1.00 53.33 H new ATOM 0 HD2 ARG A 7 -7.963 -10.661 -2.669 1.00 14.12 H new ATOM 0 HD3 ARG A 7 -6.876 -11.657 -1.721 1.00 14.12 H new ATOM 0 HE ARG A 7 -9.415 -11.934 -0.524 1.00 41.32 H new ATOM 0 HH11 ARG A 7 -7.883 -12.552 -3.644 1.00 34.11 H new ATOM 0 HH12 ARG A 7 -8.945 -13.911 -4.027 1.00 34.11 H new ATOM 0 HH21 ARG A 7 -10.776 -13.680 -1.022 1.00 65.42 H new ATOM 0 HH22 ARG A 7 -10.577 -14.547 -2.548 1.00 65.42 H new ATOM 101 N THR A 8 -4.601 -7.150 -1.232 1.00 24.43 N ATOM 102 CA THR A 8 -3.304 -6.486 -1.189 1.00 60.30 C ATOM 103 C THR A 8 -2.634 -6.676 0.167 1.00 44.51 C ATOM 104 O THR A 8 -3.159 -6.247 1.195 1.00 61.52 O ATOM 105 CB THR A 8 -3.435 -4.979 -1.478 1.00 70.03 C ATOM 106 OG1 THR A 8 -3.756 -4.771 -2.858 1.00 72.11 O ATOM 107 CG2 THR A 8 -2.145 -4.248 -1.137 1.00 32.31 C ATOM 0 H THR A 8 -4.682 -7.872 -1.948 1.00 24.43 H new ATOM 0 HA THR A 8 -2.688 -6.944 -1.963 1.00 60.30 H new ATOM 0 HB THR A 8 -4.236 -4.581 -0.855 1.00 70.03 H new ATOM 0 HG1 THR A 8 -3.146 -4.105 -3.239 1.00 72.11 H new ATOM 0 HG21 THR A 8 -2.262 -3.185 -1.350 1.00 32.31 H new ATOM 0 HG22 THR A 8 -1.918 -4.384 -0.079 1.00 32.31 H new ATOM 0 HG23 THR A 8 -1.329 -4.650 -1.737 1.00 32.31 H new ATOM 115 N ASP A 9 -1.471 -7.318 0.162 1.00 31.42 N ATOM 116 CA ASP A 9 -0.728 -7.563 1.393 1.00 44.33 C ATOM 117 C ASP A 9 -1.634 -8.155 2.467 1.00 13.21 C ATOM 118 O ASP A 9 -2.088 -7.450 3.369 1.00 10.44 O ATOM 119 CB ASP A 9 -0.097 -6.265 1.899 1.00 44.42 C ATOM 120 CG ASP A 9 0.226 -5.301 0.774 1.00 44.11 C ATOM 121 OD1 ASP A 9 0.718 -5.761 -0.278 1.00 13.41 O ATOM 122 OD2 ASP A 9 -0.011 -4.087 0.946 1.00 52.33 O ATOM 0 H ASP A 9 -1.022 -7.678 -0.680 1.00 31.42 H new ATOM 0 HA ASP A 9 0.062 -8.281 1.174 1.00 44.33 H new ATOM 0 HB2 ASP A 9 -0.777 -5.784 2.602 1.00 44.42 H new ATOM 0 HB3 ASP A 9 0.816 -6.498 2.447 1.00 44.42 H new ATOM 127 N LEU A 10 -1.895 -9.453 2.364 1.00 75.12 N ATOM 128 CA LEU A 10 -2.749 -10.141 3.326 1.00 14.22 C ATOM 129 C LEU A 10 -2.066 -11.395 3.861 1.00 34.32 C ATOM 130 O LEU A 10 -0.902 -11.656 3.562 1.00 70.22 O ATOM 131 CB LEU A 10 -4.086 -10.510 2.680 1.00 64.15 C ATOM 132 CG LEU A 10 -5.332 -10.280 3.535 1.00 3.13 C ATOM 133 CD1 LEU A 10 -5.990 -8.957 3.175 1.00 72.44 C ATOM 134 CD2 LEU A 10 -6.314 -11.430 3.367 1.00 22.15 C ATOM 0 H LEU A 10 -1.527 -10.051 1.624 1.00 75.12 H new ATOM 0 HA LEU A 10 -2.931 -9.465 4.161 1.00 14.22 H new ATOM 0 HB2 LEU A 10 -4.192 -9.937 1.759 1.00 64.15 H new ATOM 0 HB3 LEU A 10 -4.052 -11.563 2.399 1.00 64.15 H new ATOM 0 HG LEU A 10 -5.029 -10.238 4.581 1.00 3.13 H new ATOM 0 HD11 LEU A 10 -6.875 -8.811 3.794 1.00 72.44 H new ATOM 0 HD12 LEU A 10 -5.287 -8.142 3.348 1.00 72.44 H new ATOM 0 HD13 LEU A 10 -6.280 -8.969 2.124 1.00 72.44 H new ATOM 0 HD21 LEU A 10 -7.195 -11.249 3.983 1.00 22.15 H new ATOM 0 HD22 LEU A 10 -6.612 -11.504 2.321 1.00 22.15 H new ATOM 0 HD23 LEU A 10 -5.840 -12.361 3.676 1.00 22.15 H new ATOM 146 N GLY A 11 -2.801 -12.171 4.654 1.00 44.43 N ATOM 147 CA GLY A 11 -2.250 -13.390 5.216 1.00 3.30 C ATOM 148 C GLY A 11 -1.874 -14.401 4.151 1.00 24.04 C ATOM 149 O GLY A 11 -0.696 -14.710 3.966 1.00 71.53 O ATOM 0 H GLY A 11 -3.767 -11.977 4.916 1.00 44.43 H new ATOM 0 HA2 GLY A 11 -1.368 -13.147 5.809 1.00 3.30 H new ATOM 0 HA3 GLY A 11 -2.978 -13.835 5.894 1.00 3.30 H new ATOM 153 N THR A 12 -2.876 -14.920 3.450 1.00 74.14 N ATOM 154 CA THR A 12 -2.646 -15.905 2.400 1.00 45.50 C ATOM 155 C THR A 12 -1.796 -15.321 1.277 1.00 70.55 C ATOM 156 O THR A 12 -0.938 -16.004 0.715 1.00 51.12 O ATOM 157 CB THR A 12 -3.972 -16.419 1.811 1.00 75.12 C ATOM 158 OG1 THR A 12 -3.711 -17.350 0.754 1.00 11.42 O ATOM 159 CG2 THR A 12 -4.813 -15.267 1.282 1.00 2.40 C ATOM 0 H THR A 12 -3.856 -14.675 3.590 1.00 74.14 H new ATOM 0 HA THR A 12 -2.115 -16.739 2.859 1.00 45.50 H new ATOM 0 HB THR A 12 -4.527 -16.918 2.606 1.00 75.12 H new ATOM 0 HG1 THR A 12 -4.560 -17.673 0.386 1.00 11.42 H new ATOM 0 HG21 THR A 12 -5.745 -15.656 0.871 1.00 2.40 H new ATOM 0 HG22 THR A 12 -5.035 -14.576 2.095 1.00 2.40 H new ATOM 0 HG23 THR A 12 -4.262 -14.743 0.501 1.00 2.40 H new ATOM 167 N LEU A 13 -2.039 -14.056 0.953 1.00 22.13 N ATOM 168 CA LEU A 13 -1.295 -13.380 -0.104 1.00 23.12 C ATOM 169 C LEU A 13 0.057 -12.893 0.408 1.00 41.12 C ATOM 170 O LEU A 13 0.879 -12.389 -0.359 1.00 74.34 O ATOM 171 CB LEU A 13 -2.102 -12.200 -0.649 1.00 21.45 C ATOM 172 CG LEU A 13 -1.448 -11.404 -1.778 1.00 3.11 C ATOM 173 CD1 LEU A 13 -0.520 -10.340 -1.213 1.00 4.04 C ATOM 174 CD2 LEU A 13 -0.689 -12.332 -2.715 1.00 74.24 C ATOM 0 H LEU A 13 -2.746 -13.477 1.407 1.00 22.13 H new ATOM 0 HA LEU A 13 -1.122 -14.096 -0.908 1.00 23.12 H new ATOM 0 HB2 LEU A 13 -3.062 -12.575 -1.005 1.00 21.45 H new ATOM 0 HB3 LEU A 13 -2.312 -11.518 0.175 1.00 21.45 H new ATOM 0 HG LEU A 13 -2.233 -10.907 -2.348 1.00 3.11 H new ATOM 0 HD11 LEU A 13 -0.063 -9.783 -2.032 1.00 4.04 H new ATOM 0 HD12 LEU A 13 -1.090 -9.657 -0.583 1.00 4.04 H new ATOM 0 HD13 LEU A 13 0.260 -10.816 -0.618 1.00 4.04 H new ATOM 0 HD21 LEU A 13 -0.230 -11.748 -3.513 1.00 74.24 H new ATOM 0 HD22 LEU A 13 0.086 -12.857 -2.157 1.00 74.24 H new ATOM 0 HD23 LEU A 13 -1.379 -13.057 -3.147 1.00 74.24 H new ATOM 186 N LEU A 14 0.283 -13.048 1.708 1.00 55.12 N ATOM 187 CA LEU A 14 1.536 -12.626 2.322 1.00 24.05 C ATOM 188 C LEU A 14 2.729 -13.034 1.463 1.00 33.32 C ATOM 189 O LEU A 14 3.748 -12.345 1.429 1.00 1.33 O ATOM 190 CB LEU A 14 1.670 -13.231 3.721 1.00 4.22 C ATOM 191 CG LEU A 14 2.954 -12.891 4.479 1.00 22.01 C ATOM 192 CD1 LEU A 14 2.819 -11.550 5.184 1.00 61.12 C ATOM 193 CD2 LEU A 14 3.290 -13.989 5.478 1.00 43.12 C ATOM 0 H LEU A 14 -0.386 -13.463 2.357 1.00 55.12 H new ATOM 0 HA LEU A 14 1.525 -11.539 2.402 1.00 24.05 H new ATOM 0 HB2 LEU A 14 0.820 -12.903 4.320 1.00 4.22 H new ATOM 0 HB3 LEU A 14 1.599 -14.315 3.635 1.00 4.22 H new ATOM 0 HG LEU A 14 3.770 -12.819 3.759 1.00 22.01 H new ATOM 0 HD11 LEU A 14 3.742 -11.325 5.718 1.00 61.12 H new ATOM 0 HD12 LEU A 14 2.626 -10.770 4.448 1.00 61.12 H new ATOM 0 HD13 LEU A 14 1.992 -11.593 5.892 1.00 61.12 H new ATOM 0 HD21 LEU A 14 4.207 -13.730 6.008 1.00 43.12 H new ATOM 0 HD22 LEU A 14 2.474 -14.092 6.193 1.00 43.12 H new ATOM 0 HD23 LEU A 14 3.431 -14.932 4.949 1.00 43.12 H new ATOM 205 N PHE A 15 2.593 -14.159 0.768 1.00 10.21 N ATOM 206 CA PHE A 15 3.658 -14.659 -0.093 1.00 5.31 C ATOM 207 C PHE A 15 3.116 -15.669 -1.100 1.00 15.44 C ATOM 208 O PHE A 15 1.920 -15.964 -1.116 1.00 25.14 O ATOM 209 CB PHE A 15 4.763 -15.303 0.748 1.00 54.11 C ATOM 210 CG PHE A 15 5.629 -14.307 1.464 1.00 1.22 C ATOM 211 CD1 PHE A 15 6.348 -13.358 0.755 1.00 11.11 C ATOM 212 CD2 PHE A 15 5.724 -14.319 2.846 1.00 24.03 C ATOM 213 CE1 PHE A 15 7.147 -12.441 1.412 1.00 55.22 C ATOM 214 CE2 PHE A 15 6.521 -13.404 3.509 1.00 61.04 C ATOM 215 CZ PHE A 15 7.232 -12.463 2.790 1.00 23.02 C ATOM 0 H PHE A 15 1.756 -14.741 0.785 1.00 10.21 H new ATOM 0 HA PHE A 15 4.074 -13.814 -0.641 1.00 5.31 H new ATOM 0 HB2 PHE A 15 4.309 -15.970 1.480 1.00 54.11 H new ATOM 0 HB3 PHE A 15 5.389 -15.918 0.101 1.00 54.11 H new ATOM 0 HD1 PHE A 15 6.283 -13.335 -0.323 1.00 11.11 H new ATOM 0 HD2 PHE A 15 5.169 -15.052 3.412 1.00 24.03 H new ATOM 0 HE1 PHE A 15 7.704 -11.708 0.848 1.00 55.22 H new ATOM 0 HE2 PHE A 15 6.587 -13.425 4.587 1.00 61.04 H new ATOM 0 HZ PHE A 15 7.854 -11.745 3.305 1.00 23.02 H new ATOM 225 N ARG A 16 4.002 -16.194 -1.939 1.00 23.04 N ATOM 226 CA ARG A 16 3.613 -17.169 -2.950 1.00 33.21 C ATOM 227 C ARG A 16 2.362 -16.710 -3.694 1.00 64.45 C ATOM 228 O ARG A 16 1.595 -17.528 -4.204 1.00 41.31 O ATOM 229 CB ARG A 16 3.363 -18.533 -2.304 1.00 71.31 C ATOM 230 CG ARG A 16 3.294 -19.677 -3.303 1.00 53.32 C ATOM 231 CD ARG A 16 2.715 -20.933 -2.672 1.00 75.34 C ATOM 232 NE ARG A 16 1.430 -20.679 -2.026 1.00 74.24 N ATOM 233 CZ ARG A 16 0.904 -21.472 -1.099 1.00 52.12 C ATOM 234 NH1 ARG A 16 1.550 -22.563 -0.711 1.00 54.11 N ATOM 235 NH2 ARG A 16 -0.270 -21.173 -0.558 1.00 33.52 N ATOM 0 H ARG A 16 4.995 -15.960 -1.939 1.00 23.04 H new ATOM 0 HA ARG A 16 4.430 -17.258 -3.667 1.00 33.21 H new ATOM 0 HB2 ARG A 16 4.157 -18.736 -1.586 1.00 71.31 H new ATOM 0 HB3 ARG A 16 2.429 -18.494 -1.744 1.00 71.31 H new ATOM 0 HG2 ARG A 16 2.682 -19.381 -4.155 1.00 53.32 H new ATOM 0 HG3 ARG A 16 4.293 -19.888 -3.686 1.00 53.32 H new ATOM 0 HD2 ARG A 16 2.591 -21.699 -3.438 1.00 75.34 H new ATOM 0 HD3 ARG A 16 3.418 -21.327 -1.938 1.00 75.34 H new ATOM 0 HE ARG A 16 0.908 -19.847 -2.302 1.00 74.24 H new ATOM 0 HH11 ARG A 16 2.453 -22.795 -1.124 1.00 54.11 H new ATOM 0 HH12 ARG A 16 1.144 -23.170 0.001 1.00 54.11 H new ATOM 0 HH21 ARG A 16 -0.769 -20.334 -0.854 1.00 33.52 H new ATOM 0 HH22 ARG A 16 -0.674 -21.782 0.154 1.00 33.52 H new ATOM 249 N CYS A 17 2.163 -15.398 -3.753 1.00 1.10 N ATOM 250 CA CYS A 17 1.006 -14.829 -4.434 1.00 22.23 C ATOM 251 C CYS A 17 0.339 -15.867 -5.331 1.00 75.22 C ATOM 252 O CYS A 17 0.917 -16.307 -6.325 1.00 33.41 O ATOM 253 CB CYS A 17 1.423 -13.614 -5.264 1.00 43.31 C ATOM 254 SG CYS A 17 2.835 -13.921 -6.374 1.00 55.34 S ATOM 0 H CYS A 17 2.788 -14.708 -3.337 1.00 1.10 H new ATOM 0 HA CYS A 17 0.288 -14.514 -3.677 1.00 22.23 H new ATOM 0 HB2 CYS A 17 0.571 -13.284 -5.859 1.00 43.31 H new ATOM 0 HB3 CYS A 17 1.676 -12.796 -4.589 1.00 43.31 H new ATOM 259 N ARG A 18 -0.882 -16.253 -4.974 1.00 22.25 N ATOM 260 CA ARG A 18 -1.628 -17.240 -5.745 1.00 50.43 C ATOM 261 C ARG A 18 -1.943 -16.712 -7.142 1.00 15.12 C ATOM 262 O ARG A 18 -2.343 -17.469 -8.027 1.00 10.14 O ATOM 263 CB ARG A 18 -2.925 -17.609 -5.023 1.00 10.21 C ATOM 264 CG ARG A 18 -3.032 -17.021 -3.625 1.00 73.13 C ATOM 265 CD ARG A 18 -1.980 -17.603 -2.694 1.00 52.11 C ATOM 266 NE ARG A 18 -1.333 -18.780 -3.267 1.00 42.01 N ATOM 267 CZ ARG A 18 -1.806 -20.015 -3.138 1.00 4.40 C ATOM 268 NH1 ARG A 18 -2.924 -20.232 -2.460 1.00 21.33 N ATOM 269 NH2 ARG A 18 -1.160 -21.035 -3.688 1.00 43.45 N ATOM 0 H ARG A 18 -1.375 -15.897 -4.155 1.00 22.25 H new ATOM 0 HA ARG A 18 -1.009 -18.132 -5.843 1.00 50.43 H new ATOM 0 HB2 ARG A 18 -3.772 -17.267 -5.618 1.00 10.21 H new ATOM 0 HB3 ARG A 18 -2.999 -18.695 -4.958 1.00 10.21 H new ATOM 0 HG2 ARG A 18 -2.917 -15.938 -3.675 1.00 73.13 H new ATOM 0 HG3 ARG A 18 -4.025 -17.217 -3.221 1.00 73.13 H new ATOM 0 HD2 ARG A 18 -1.227 -16.845 -2.478 1.00 52.11 H new ATOM 0 HD3 ARG A 18 -2.444 -17.871 -1.745 1.00 52.11 H new ATOM 0 HE ARG A 18 -0.471 -18.647 -3.795 1.00 42.01 H new ATOM 0 HH11 ARG A 18 -3.423 -19.450 -2.036 1.00 21.33 H new ATOM 0 HH12 ARG A 18 -3.285 -21.181 -2.362 1.00 21.33 H new ATOM 0 HH21 ARG A 18 -0.299 -20.872 -4.210 1.00 43.45 H new ATOM 0 HH22 ARG A 18 -1.524 -21.983 -3.588 1.00 43.45 H new ATOM 283 N ARG A 19 -1.762 -15.409 -7.331 1.00 63.15 N ATOM 284 CA ARG A 19 -2.029 -14.780 -8.619 1.00 45.03 C ATOM 285 C ARG A 19 -2.197 -13.272 -8.463 1.00 11.50 C ATOM 286 O ARG A 19 -2.668 -12.793 -7.431 1.00 72.10 O ATOM 287 CB ARG A 19 -3.284 -15.381 -9.254 1.00 62.13 C ATOM 288 CG ARG A 19 -3.757 -14.636 -10.492 1.00 21.12 C ATOM 289 CD ARG A 19 -4.195 -15.596 -11.587 1.00 31.35 C ATOM 290 NE ARG A 19 -5.529 -15.280 -12.090 1.00 32.31 N ATOM 291 CZ ARG A 19 -5.803 -14.207 -12.824 1.00 23.52 C ATOM 292 NH1 ARG A 19 -4.840 -13.352 -13.139 1.00 25.43 N ATOM 293 NH2 ARG A 19 -7.042 -13.988 -13.245 1.00 22.41 N ATOM 0 H ARG A 19 -1.432 -14.769 -6.609 1.00 63.15 H new ATOM 0 HA ARG A 19 -1.175 -14.968 -9.270 1.00 45.03 H new ATOM 0 HB2 ARG A 19 -3.085 -16.419 -9.519 1.00 62.13 H new ATOM 0 HB3 ARG A 19 -4.086 -15.388 -8.516 1.00 62.13 H new ATOM 0 HG2 ARG A 19 -4.587 -13.980 -10.228 1.00 21.12 H new ATOM 0 HG3 ARG A 19 -2.954 -14.000 -10.864 1.00 21.12 H new ATOM 0 HD2 ARG A 19 -3.480 -15.559 -12.409 1.00 31.35 H new ATOM 0 HD3 ARG A 19 -4.185 -16.615 -11.201 1.00 31.35 H new ATOM 0 HE ARG A 19 -6.292 -15.918 -11.865 1.00 32.31 H new ATOM 0 HH11 ARG A 19 -3.886 -13.517 -12.818 1.00 25.43 H new ATOM 0 HH12 ARG A 19 -5.053 -12.529 -13.703 1.00 25.43 H new ATOM 0 HH21 ARG A 19 -7.786 -14.644 -13.005 1.00 22.41 H new ATOM 0 HH22 ARG A 19 -7.251 -13.164 -13.808 1.00 22.41 H new ATOM 307 N ASP A 20 -1.809 -12.528 -9.493 1.00 62.22 N ATOM 308 CA ASP A 20 -1.917 -11.074 -9.471 1.00 32.11 C ATOM 309 C ASP A 20 -3.282 -10.639 -8.948 1.00 14.05 C ATOM 310 O ASP A 20 -3.421 -9.564 -8.363 1.00 64.34 O ATOM 311 CB ASP A 20 -1.688 -10.503 -10.871 1.00 52.21 C ATOM 312 CG ASP A 20 -0.422 -11.035 -11.514 1.00 35.23 C ATOM 313 OD1 ASP A 20 -0.407 -12.223 -11.900 1.00 51.12 O ATOM 314 OD2 ASP A 20 0.552 -10.264 -11.631 1.00 25.00 O ATOM 0 H ASP A 20 -1.417 -12.908 -10.354 1.00 62.22 H new ATOM 0 HA ASP A 20 -1.150 -10.687 -8.800 1.00 32.11 H new ATOM 0 HB2 ASP A 20 -2.542 -10.745 -11.503 1.00 52.21 H new ATOM 0 HB3 ASP A 20 -1.633 -9.416 -10.812 1.00 52.21 H new ATOM 319 N SER A 21 -4.289 -11.481 -9.162 1.00 44.41 N ATOM 320 CA SER A 21 -5.644 -11.181 -8.716 1.00 53.24 C ATOM 321 C SER A 21 -5.659 -10.804 -7.238 1.00 73.31 C ATOM 322 O SER A 21 -6.472 -9.988 -6.802 1.00 63.32 O ATOM 323 CB SER A 21 -6.560 -12.382 -8.958 1.00 35.02 C ATOM 324 OG SER A 21 -6.300 -13.418 -8.026 1.00 44.35 O ATOM 0 H SER A 21 -4.191 -12.376 -9.641 1.00 44.41 H new ATOM 0 HA SER A 21 -6.010 -10.332 -9.292 1.00 53.24 H new ATOM 0 HB2 SER A 21 -7.602 -12.071 -8.879 1.00 35.02 H new ATOM 0 HB3 SER A 21 -6.415 -12.756 -9.972 1.00 35.02 H new ATOM 0 HG SER A 21 -6.899 -14.173 -8.201 1.00 44.35 H new ATOM 330 N ASP A 22 -4.755 -11.405 -6.472 1.00 53.11 N ATOM 331 CA ASP A 22 -4.663 -11.133 -5.042 1.00 44.13 C ATOM 332 C ASP A 22 -4.463 -9.643 -4.784 1.00 53.44 C ATOM 333 O ASP A 22 -4.899 -9.115 -3.760 1.00 65.23 O ATOM 334 CB ASP A 22 -3.512 -11.929 -4.424 1.00 10.52 C ATOM 335 CG ASP A 22 -3.518 -13.383 -4.852 1.00 10.13 C ATOM 336 OD1 ASP A 22 -4.616 -13.972 -4.936 1.00 70.34 O ATOM 337 OD2 ASP A 22 -2.425 -13.932 -5.103 1.00 1.52 O ATOM 0 H ASP A 22 -4.076 -12.083 -6.817 1.00 53.11 H new ATOM 0 HA ASP A 22 -5.599 -11.441 -4.577 1.00 44.13 H new ATOM 0 HB2 ASP A 22 -2.564 -11.473 -4.710 1.00 10.52 H new ATOM 0 HB3 ASP A 22 -3.578 -11.873 -3.337 1.00 10.52 H new ATOM 342 N CYS A 23 -3.802 -8.969 -5.719 1.00 41.14 N ATOM 343 CA CYS A 23 -3.543 -7.540 -5.594 1.00 2.32 C ATOM 344 C CYS A 23 -3.626 -6.850 -6.953 1.00 22.34 C ATOM 345 O CYS A 23 -2.640 -6.740 -7.682 1.00 1.43 O ATOM 346 CB CYS A 23 -2.165 -7.303 -4.973 1.00 1.54 C ATOM 347 SG CYS A 23 -1.550 -8.696 -3.974 1.00 21.24 S ATOM 0 H CYS A 23 -3.436 -9.390 -6.573 1.00 41.14 H new ATOM 0 HA CYS A 23 -4.306 -7.114 -4.943 1.00 2.32 H new ATOM 0 HB2 CYS A 23 -1.450 -7.098 -5.770 1.00 1.54 H new ATOM 0 HB3 CYS A 23 -2.209 -6.412 -4.347 1.00 1.54 H new ATOM 352 N PRO A 24 -4.830 -6.375 -7.302 1.00 74.13 N ATOM 353 CA PRO A 24 -5.071 -5.688 -8.574 1.00 53.44 C ATOM 354 C PRO A 24 -4.406 -4.316 -8.627 1.00 73.44 C ATOM 355 O PRO A 24 -4.118 -3.797 -9.705 1.00 13.44 O ATOM 356 CB PRO A 24 -6.595 -5.545 -8.618 1.00 22.14 C ATOM 357 CG PRO A 24 -7.018 -5.563 -7.189 1.00 65.42 C ATOM 358 CD PRO A 24 -6.050 -6.472 -6.482 1.00 42.35 C ATOM 0 HA PRO A 24 -4.656 -6.238 -9.419 1.00 53.44 H new ATOM 0 HB2 PRO A 24 -6.892 -4.617 -9.107 1.00 22.14 H new ATOM 0 HB3 PRO A 24 -7.053 -6.361 -9.177 1.00 22.14 H new ATOM 0 HG2 PRO A 24 -6.994 -4.560 -6.762 1.00 65.42 H new ATOM 0 HG3 PRO A 24 -8.040 -5.928 -7.089 1.00 65.42 H new ATOM 0 HD2 PRO A 24 -5.872 -6.149 -5.456 1.00 42.35 H new ATOM 0 HD3 PRO A 24 -6.422 -7.496 -6.434 1.00 42.35 H new ATOM 366 N GLY A 25 -4.164 -3.735 -7.456 1.00 74.22 N ATOM 367 CA GLY A 25 -3.534 -2.429 -7.392 1.00 75.41 C ATOM 368 C GLY A 25 -2.143 -2.427 -7.994 1.00 53.40 C ATOM 369 O GLY A 25 -1.786 -3.328 -8.752 1.00 1.21 O ATOM 0 H GLY A 25 -4.393 -4.145 -6.551 1.00 74.22 H new ATOM 0 HA2 GLY A 25 -4.155 -1.703 -7.917 1.00 75.41 H new ATOM 0 HA3 GLY A 25 -3.477 -2.107 -6.352 1.00 75.41 H new ATOM 373 N ALA A 26 -1.357 -1.410 -7.657 1.00 44.23 N ATOM 374 CA ALA A 26 0.003 -1.294 -8.170 1.00 1.35 C ATOM 375 C ALA A 26 0.743 -2.624 -8.070 1.00 54.43 C ATOM 376 O ALA A 26 1.185 -3.177 -9.078 1.00 15.32 O ATOM 377 CB ALA A 26 0.760 -0.209 -7.417 1.00 32.32 C ATOM 0 H ALA A 26 -1.638 -0.655 -7.031 1.00 44.23 H new ATOM 0 HA ALA A 26 -0.054 -1.018 -9.223 1.00 1.35 H new ATOM 0 HB1 ALA A 26 1.774 -0.133 -7.810 1.00 32.32 H new ATOM 0 HB2 ALA A 26 0.249 0.746 -7.544 1.00 32.32 H new ATOM 0 HB3 ALA A 26 0.800 -0.462 -6.357 1.00 32.32 H new ATOM 383 N CYS A 27 0.875 -3.132 -6.850 1.00 34.22 N ATOM 384 CA CYS A 27 1.562 -4.397 -6.618 1.00 53.10 C ATOM 385 C CYS A 27 1.005 -5.492 -7.523 1.00 31.21 C ATOM 386 O CYS A 27 -0.140 -5.419 -7.971 1.00 45.34 O ATOM 387 CB CYS A 27 1.427 -4.814 -5.152 1.00 54.51 C ATOM 388 SG CYS A 27 -0.227 -4.521 -4.445 1.00 63.13 S ATOM 0 H CYS A 27 0.515 -2.687 -6.006 1.00 34.22 H new ATOM 0 HA CYS A 27 2.617 -4.257 -6.853 1.00 53.10 H new ATOM 0 HB2 CYS A 27 1.666 -5.874 -5.063 1.00 54.51 H new ATOM 0 HB3 CYS A 27 2.164 -4.271 -4.561 1.00 54.51 H new ATOM 393 N ILE A 28 1.822 -6.506 -7.786 1.00 70.43 N ATOM 394 CA ILE A 28 1.411 -7.617 -8.636 1.00 31.11 C ATOM 395 C ILE A 28 2.179 -8.888 -8.289 1.00 34.11 C ATOM 396 O ILE A 28 3.305 -8.831 -7.795 1.00 42.10 O ATOM 397 CB ILE A 28 1.623 -7.294 -10.127 1.00 15.22 C ATOM 398 CG1 ILE A 28 3.053 -6.806 -10.367 1.00 54.22 C ATOM 399 CG2 ILE A 28 0.616 -6.251 -10.591 1.00 23.33 C ATOM 400 CD1 ILE A 28 3.355 -6.513 -11.820 1.00 61.42 C ATOM 0 H ILE A 28 2.772 -6.581 -7.423 1.00 70.43 H new ATOM 0 HA ILE A 28 0.348 -7.776 -8.455 1.00 31.11 H new ATOM 0 HB ILE A 28 1.468 -8.204 -10.707 1.00 15.22 H new ATOM 0 HG12 ILE A 28 3.224 -5.904 -9.780 1.00 54.22 H new ATOM 0 HG13 ILE A 28 3.751 -7.560 -10.004 1.00 54.22 H new ATOM 0 HG21 ILE A 28 0.778 -6.033 -11.647 1.00 23.33 H new ATOM 0 HG22 ILE A 28 -0.395 -6.634 -10.451 1.00 23.33 H new ATOM 0 HG23 ILE A 28 0.743 -5.339 -10.008 1.00 23.33 H new ATOM 0 HD11 ILE A 28 4.386 -6.172 -11.916 1.00 61.42 H new ATOM 0 HD12 ILE A 28 3.216 -7.419 -12.410 1.00 61.42 H new ATOM 0 HD13 ILE A 28 2.681 -5.737 -12.182 1.00 61.42 H new ATOM 412 N CYS A 29 1.562 -10.036 -8.552 1.00 43.52 N ATOM 413 CA CYS A 29 2.187 -11.322 -8.270 1.00 30.14 C ATOM 414 C CYS A 29 3.249 -11.652 -9.315 1.00 20.25 C ATOM 415 O CYS A 29 2.937 -11.865 -10.486 1.00 53.02 O ATOM 416 CB CYS A 29 1.131 -12.428 -8.233 1.00 32.42 C ATOM 417 SG CYS A 29 1.817 -14.114 -8.300 1.00 64.42 S ATOM 0 H CYS A 29 0.629 -10.101 -8.960 1.00 43.52 H new ATOM 0 HA CYS A 29 2.670 -11.257 -7.295 1.00 30.14 H new ATOM 0 HB2 CYS A 29 0.542 -12.323 -7.322 1.00 32.42 H new ATOM 0 HB3 CYS A 29 0.448 -12.292 -9.071 1.00 32.42 H new ATOM 422 N ARG A 30 4.505 -11.693 -8.881 1.00 73.32 N ATOM 423 CA ARG A 30 5.613 -11.996 -9.779 1.00 20.54 C ATOM 424 C ARG A 30 6.396 -13.210 -9.285 1.00 54.04 C ATOM 425 O ARG A 30 6.085 -13.778 -8.239 1.00 63.33 O ATOM 426 CB ARG A 30 6.545 -10.789 -9.898 1.00 61.43 C ATOM 427 CG ARG A 30 7.218 -10.408 -8.590 1.00 45.22 C ATOM 428 CD ARG A 30 6.404 -9.376 -7.825 1.00 23.54 C ATOM 429 NE ARG A 30 6.192 -8.159 -8.603 1.00 61.10 N ATOM 430 CZ ARG A 30 7.154 -7.284 -8.876 1.00 33.22 C ATOM 431 NH1 ARG A 30 8.387 -7.491 -8.436 1.00 22.22 N ATOM 432 NH2 ARG A 30 6.882 -6.200 -9.590 1.00 44.35 N ATOM 0 H ARG A 30 4.780 -11.520 -7.914 1.00 73.32 H new ATOM 0 HA ARG A 30 5.200 -12.226 -10.761 1.00 20.54 H new ATOM 0 HB2 ARG A 30 7.312 -11.005 -10.642 1.00 61.43 H new ATOM 0 HB3 ARG A 30 5.975 -9.936 -10.266 1.00 61.43 H new ATOM 0 HG2 ARG A 30 7.350 -11.298 -7.975 1.00 45.22 H new ATOM 0 HG3 ARG A 30 8.212 -10.011 -8.793 1.00 45.22 H new ATOM 0 HD2 ARG A 30 5.439 -9.805 -7.553 1.00 23.54 H new ATOM 0 HD3 ARG A 30 6.916 -9.127 -6.895 1.00 23.54 H new ATOM 0 HE ARG A 30 5.254 -7.970 -8.956 1.00 61.10 H new ATOM 0 HH11 ARG A 30 8.599 -8.324 -7.886 1.00 22.22 H new ATOM 0 HH12 ARG A 30 9.124 -6.818 -8.647 1.00 22.22 H new ATOM 0 HH21 ARG A 30 5.934 -6.038 -9.930 1.00 44.35 H new ATOM 0 HH22 ARG A 30 7.621 -5.529 -9.799 1.00 44.35 H new ATOM 446 N GLY A 31 7.412 -13.602 -10.047 1.00 45.13 N ATOM 447 CA GLY A 31 8.223 -14.746 -9.672 1.00 0.41 C ATOM 448 C GLY A 31 8.840 -14.593 -8.296 1.00 15.54 C ATOM 449 O GLY A 31 9.219 -15.578 -7.665 1.00 71.41 O ATOM 0 H GLY A 31 7.688 -13.148 -10.918 1.00 45.13 H new ATOM 0 HA2 GLY A 31 7.608 -15.646 -9.693 1.00 0.41 H new ATOM 0 HA3 GLY A 31 9.015 -14.883 -10.409 1.00 0.41 H new ATOM 453 N ASN A 32 8.941 -13.352 -7.829 1.00 63.21 N ATOM 454 CA ASN A 32 9.519 -13.073 -6.519 1.00 74.22 C ATOM 455 C ASN A 32 8.839 -13.906 -5.437 1.00 31.14 C ATOM 456 O ASN A 32 9.371 -14.071 -4.340 1.00 23.32 O ATOM 457 CB ASN A 32 9.391 -11.585 -6.189 1.00 13.22 C ATOM 458 CG ASN A 32 8.278 -11.306 -5.196 1.00 64.43 C ATOM 459 OD1 ASN A 32 7.178 -10.906 -5.577 1.00 31.25 O ATOM 460 ND2 ASN A 32 8.561 -11.517 -3.916 1.00 64.32 N ATOM 0 H ASN A 32 8.630 -12.524 -8.338 1.00 63.21 H new ATOM 0 HA ASN A 32 10.575 -13.342 -6.550 1.00 74.22 H new ATOM 0 HB2 ASN A 32 10.336 -11.223 -5.783 1.00 13.22 H new ATOM 0 HB3 ASN A 32 9.204 -11.027 -7.106 1.00 13.22 H new ATOM 0 HD21 ASN A 32 7.852 -11.347 -3.202 1.00 64.32 H new ATOM 0 HD22 ASN A 32 9.487 -11.849 -3.646 1.00 64.32 H new ATOM 467 N GLY A 33 7.659 -14.430 -5.754 1.00 15.42 N ATOM 468 CA GLY A 33 6.925 -15.239 -4.799 1.00 23.45 C ATOM 469 C GLY A 33 5.992 -14.414 -3.934 1.00 65.33 C ATOM 470 O GLY A 33 5.800 -14.713 -2.756 1.00 21.45 O ATOM 0 H GLY A 33 7.198 -14.308 -6.656 1.00 15.42 H new ATOM 0 HA2 GLY A 33 6.347 -15.993 -5.334 1.00 23.45 H new ATOM 0 HA3 GLY A 33 7.630 -15.772 -4.161 1.00 23.45 H new ATOM 474 N TYR A 34 5.413 -13.372 -4.520 1.00 30.41 N ATOM 475 CA TYR A 34 4.498 -12.499 -3.794 1.00 44.13 C ATOM 476 C TYR A 34 4.069 -11.319 -4.661 1.00 42.00 C ATOM 477 O TYR A 34 4.677 -11.039 -5.695 1.00 2.35 O ATOM 478 CB TYR A 34 5.156 -11.990 -2.511 1.00 24.35 C ATOM 479 CG TYR A 34 4.400 -10.861 -1.849 1.00 12.23 C ATOM 480 CD1 TYR A 34 3.304 -11.116 -1.033 1.00 41.04 C ATOM 481 CD2 TYR A 34 4.781 -9.538 -2.038 1.00 64.22 C ATOM 482 CE1 TYR A 34 2.610 -10.087 -0.428 1.00 14.04 C ATOM 483 CE2 TYR A 34 4.094 -8.503 -1.435 1.00 53.11 C ATOM 484 CZ TYR A 34 3.008 -8.782 -0.631 1.00 63.32 C ATOM 485 OH TYR A 34 2.320 -7.755 -0.028 1.00 51.43 O ATOM 0 H TYR A 34 5.561 -13.111 -5.495 1.00 30.41 H new ATOM 0 HA TYR A 34 3.612 -13.078 -3.535 1.00 44.13 H new ATOM 0 HB2 TYR A 34 5.247 -12.817 -1.807 1.00 24.35 H new ATOM 0 HB3 TYR A 34 6.167 -11.654 -2.740 1.00 24.35 H new ATOM 0 HD1 TYR A 34 2.990 -12.136 -0.869 1.00 41.04 H new ATOM 0 HD2 TYR A 34 5.630 -9.315 -2.668 1.00 64.22 H new ATOM 0 HE1 TYR A 34 1.759 -10.303 0.201 1.00 14.04 H new ATOM 0 HE2 TYR A 34 4.405 -7.481 -1.592 1.00 53.11 H new ATOM 0 HH TYR A 34 1.772 -7.292 -0.696 1.00 51.43 H new ATOM 495 N CYS A 35 3.017 -10.630 -4.232 1.00 2.02 N ATOM 496 CA CYS A 35 2.504 -9.480 -4.966 1.00 44.32 C ATOM 497 C CYS A 35 3.470 -8.302 -4.875 1.00 42.33 C ATOM 498 O CYS A 35 3.166 -7.283 -4.257 1.00 4.41 O ATOM 499 CB CYS A 35 1.133 -9.072 -4.424 1.00 60.10 C ATOM 500 SG CYS A 35 -0.270 -9.832 -5.303 1.00 41.34 S ATOM 0 H CYS A 35 2.503 -10.849 -3.379 1.00 2.02 H new ATOM 0 HA CYS A 35 2.403 -9.765 -6.013 1.00 44.32 H new ATOM 0 HB2 CYS A 35 1.076 -9.341 -3.369 1.00 60.10 H new ATOM 0 HB3 CYS A 35 1.039 -7.988 -4.481 1.00 60.10 H new ATOM 505 N GLY A 36 4.636 -8.450 -5.497 1.00 42.00 N ATOM 506 CA GLY A 36 5.629 -7.391 -5.475 1.00 33.54 C ATOM 507 C GLY A 36 5.363 -6.325 -6.519 1.00 61.50 C ATOM 508 O GLY A 36 4.489 -6.486 -7.371 1.00 65.01 O ATOM 0 H GLY A 36 4.911 -9.284 -6.016 1.00 42.00 H new ATOM 0 HA2 GLY A 36 5.644 -6.932 -4.487 1.00 33.54 H new ATOM 0 HA3 GLY A 36 6.617 -7.820 -5.642 1.00 33.54 H new