USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 34 TYR OH : rot 180:sc= 0.0252 USER MOD Set 2.1: A 23 CYS SG : rot -39:sc= -21.9! USER MOD Set 2.2: A 35 CYS SG : rot -73:sc= -18.2! USER MOD Single : A 5 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.35) 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= -5.54 K(o=-5.5,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.975 -0.701 -3.455 1.00 13.42 N ATOM 9 CA CYS A 2 -2.020 -0.132 -4.398 1.00 12.42 C ATOM 10 C CYS A 2 -2.736 0.675 -5.477 1.00 52.31 C ATOM 11 O CYS A 2 -2.559 0.429 -6.671 1.00 0.04 O ATOM 12 CB CYS A 2 -1.187 -1.240 -5.043 1.00 63.52 C ATOM 13 SG CYS A 2 -0.374 -2.351 -3.849 1.00 51.41 S ATOM 0 HA CYS A 2 -1.358 0.537 -3.848 1.00 12.42 H new ATOM 0 HB2 CYS A 2 -1.831 -1.832 -5.693 1.00 63.52 H new ATOM 0 HB3 CYS A 2 -0.425 -0.785 -5.677 1.00 63.52 H new ATOM 18 N ILE A 3 -3.545 1.639 -5.049 1.00 24.10 N ATOM 19 CA ILE A 3 -4.286 2.483 -5.978 1.00 61.52 C ATOM 20 C ILE A 3 -5.320 1.671 -6.752 1.00 45.52 C ATOM 21 O ILE A 3 -5.625 1.974 -7.906 1.00 51.44 O ATOM 22 CB ILE A 3 -3.345 3.181 -6.977 1.00 51.34 C ATOM 23 CG1 ILE A 3 -2.079 3.664 -6.267 1.00 0.40 C ATOM 24 CG2 ILE A 3 -4.058 4.345 -7.651 1.00 64.40 C ATOM 25 CD1 ILE A 3 -2.355 4.592 -5.105 1.00 0.33 C ATOM 0 H ILE A 3 -3.704 1.855 -4.065 1.00 24.10 H new ATOM 0 HA ILE A 3 -4.794 3.240 -5.381 1.00 61.52 H new ATOM 0 HB ILE A 3 -3.056 2.463 -7.745 1.00 51.34 H new ATOM 0 HG12 ILE A 3 -1.522 2.799 -5.907 1.00 0.40 H new ATOM 0 HG13 ILE A 3 -1.441 4.176 -6.987 1.00 0.40 H new ATOM 0 HG21 ILE A 3 -3.380 4.829 -8.354 1.00 64.40 H new ATOM 0 HG22 ILE A 3 -4.933 3.975 -8.186 1.00 64.40 H new ATOM 0 HG23 ILE A 3 -4.372 5.066 -6.896 1.00 64.40 H new ATOM 0 HD11 ILE A 3 -1.412 4.895 -4.649 1.00 0.33 H new ATOM 0 HD12 ILE A 3 -2.885 5.475 -5.462 1.00 0.33 H new ATOM 0 HD13 ILE A 3 -2.967 4.076 -4.365 1.00 0.33 H new ATOM 37 N LEU A 4 -5.856 0.640 -6.109 1.00 53.34 N ATOM 38 CA LEU A 4 -6.858 -0.215 -6.736 1.00 54.44 C ATOM 39 C LEU A 4 -7.334 -1.295 -5.770 1.00 51.23 C ATOM 40 O LEU A 4 -7.119 -2.484 -5.999 1.00 23.22 O ATOM 41 CB LEU A 4 -6.288 -0.860 -8.000 1.00 63.24 C ATOM 42 CG LEU A 4 -7.251 -0.993 -9.180 1.00 54.52 C ATOM 43 CD1 LEU A 4 -6.489 -1.295 -10.461 1.00 0.32 C ATOM 44 CD2 LEU A 4 -8.286 -2.074 -8.905 1.00 63.32 C ATOM 0 H LEU A 4 -5.614 0.376 -5.154 1.00 53.34 H new ATOM 0 HA LEU A 4 -7.712 0.406 -7.006 1.00 54.44 H new ATOM 0 HB2 LEU A 4 -5.426 -0.276 -8.324 1.00 63.24 H new ATOM 0 HB3 LEU A 4 -5.921 -1.854 -7.743 1.00 63.24 H new ATOM 0 HG LEU A 4 -7.771 -0.044 -9.307 1.00 54.52 H new ATOM 0 HD11 LEU A 4 -7.192 -1.386 -11.289 1.00 0.32 H new ATOM 0 HD12 LEU A 4 -5.788 -0.486 -10.667 1.00 0.32 H new ATOM 0 HD13 LEU A 4 -5.940 -2.230 -10.346 1.00 0.32 H new ATOM 0 HD21 LEU A 4 -8.963 -2.155 -9.756 1.00 63.32 H new ATOM 0 HD22 LEU A 4 -7.783 -3.028 -8.750 1.00 63.32 H new ATOM 0 HD23 LEU A 4 -8.855 -1.814 -8.012 1.00 63.32 H new ATOM 56 N ASN A 5 -7.984 -0.872 -4.691 1.00 51.50 N ATOM 57 CA ASN A 5 -8.492 -1.803 -3.691 1.00 33.14 C ATOM 58 C ASN A 5 -7.379 -2.249 -2.747 1.00 72.03 C ATOM 59 O ASN A 5 -6.245 -1.783 -2.845 1.00 23.30 O ATOM 60 CB ASN A 5 -9.119 -3.022 -4.370 1.00 60.23 C ATOM 61 CG ASN A 5 -10.323 -3.550 -3.615 1.00 30.34 C ATOM 62 OD1 ASN A 5 -10.319 -4.682 -3.131 1.00 24.33 O ATOM 63 ND2 ASN A 5 -11.362 -2.730 -3.510 1.00 73.14 N ATOM 0 H ASN A 5 -8.171 0.110 -4.487 1.00 51.50 H new ATOM 0 HA ASN A 5 -9.255 -1.288 -3.107 1.00 33.14 H new ATOM 0 HB2 ASN A 5 -9.418 -2.756 -5.384 1.00 60.23 H new ATOM 0 HB3 ASN A 5 -8.372 -3.811 -4.455 1.00 60.23 H new ATOM 0 HD21 ASN A 5 -12.200 -3.030 -3.013 1.00 73.14 H new ATOM 0 HD22 ASN A 5 -11.322 -1.800 -3.927 1.00 73.14 H new ATOM 70 N GLY A 6 -7.713 -3.156 -1.834 1.00 3.34 N ATOM 71 CA GLY A 6 -6.731 -3.650 -0.886 1.00 62.02 C ATOM 72 C GLY A 6 -6.202 -5.020 -1.261 1.00 63.13 C ATOM 73 O GLY A 6 -5.580 -5.187 -2.311 1.00 12.11 O ATOM 0 H GLY A 6 -8.645 -3.557 -1.734 1.00 3.34 H new ATOM 0 HA2 GLY A 6 -5.900 -2.947 -0.828 1.00 62.02 H new ATOM 0 HA3 GLY A 6 -7.180 -3.696 0.106 1.00 62.02 H new ATOM 77 N ARG A 7 -6.447 -6.003 -0.401 1.00 61.23 N ATOM 78 CA ARG A 7 -5.988 -7.365 -0.647 1.00 31.13 C ATOM 79 C ARG A 7 -4.492 -7.492 -0.374 1.00 71.15 C ATOM 80 O ARG A 7 -4.055 -8.388 0.349 1.00 1.42 O ATOM 81 CB ARG A 7 -6.292 -7.776 -2.089 1.00 23.34 C ATOM 82 CG ARG A 7 -6.709 -9.231 -2.232 1.00 53.41 C ATOM 83 CD ARG A 7 -8.094 -9.473 -1.651 1.00 5.31 C ATOM 84 NE ARG A 7 -8.765 -10.602 -2.288 1.00 62.41 N ATOM 85 CZ ARG A 7 -8.419 -11.870 -2.090 1.00 52.40 C ATOM 86 NH1 ARG A 7 -7.415 -12.167 -1.276 1.00 75.04 N ATOM 87 NH2 ARG A 7 -9.078 -12.842 -2.706 1.00 75.41 N ATOM 0 H ARG A 7 -6.961 -5.882 0.472 1.00 61.23 H new ATOM 0 HA ARG A 7 -6.521 -8.030 0.032 1.00 31.13 H new ATOM 0 HB2 ARG A 7 -7.086 -7.139 -2.480 1.00 23.34 H new ATOM 0 HB3 ARG A 7 -5.409 -7.598 -2.703 1.00 23.34 H new ATOM 0 HG2 ARG A 7 -6.701 -9.511 -3.285 1.00 53.41 H new ATOM 0 HG3 ARG A 7 -5.985 -9.870 -1.727 1.00 53.41 H new ATOM 0 HD2 ARG A 7 -8.011 -9.658 -0.580 1.00 5.31 H new ATOM 0 HD3 ARG A 7 -8.700 -8.575 -1.773 1.00 5.31 H new ATOM 0 HE ARG A 7 -9.542 -10.407 -2.920 1.00 62.41 H new ATOM 0 HH11 ARG A 7 -6.907 -11.422 -0.800 1.00 75.04 H new ATOM 0 HH12 ARG A 7 -7.151 -13.141 -1.126 1.00 75.04 H new ATOM 0 HH21 ARG A 7 -9.851 -12.617 -3.332 1.00 75.41 H new ATOM 0 HH22 ARG A 7 -8.812 -13.815 -2.554 1.00 75.41 H new ATOM 101 N THR A 8 -3.710 -6.590 -0.960 1.00 14.13 N ATOM 102 CA THR A 8 -2.264 -6.602 -0.782 1.00 40.52 C ATOM 103 C THR A 8 -1.890 -6.885 0.668 1.00 13.23 C ATOM 104 O THR A 8 -2.547 -6.406 1.593 1.00 3.22 O ATOM 105 CB THR A 8 -1.635 -5.262 -1.211 1.00 25.55 C ATOM 106 OG1 THR A 8 -0.263 -5.213 -0.802 1.00 10.10 O ATOM 107 CG2 THR A 8 -2.392 -4.090 -0.605 1.00 60.31 C ATOM 0 H THR A 8 -4.055 -5.842 -1.562 1.00 14.13 H new ATOM 0 HA THR A 8 -1.874 -7.398 -1.416 1.00 40.52 H new ATOM 0 HB THR A 8 -1.694 -5.189 -2.297 1.00 25.55 H new ATOM 0 HG1 THR A 8 0.131 -4.360 -1.079 1.00 10.10 H new ATOM 0 HG21 THR A 8 -1.930 -3.155 -0.922 1.00 60.31 H new ATOM 0 HG22 THR A 8 -3.429 -4.114 -0.940 1.00 60.31 H new ATOM 0 HG23 THR A 8 -2.361 -4.160 0.482 1.00 60.31 H new ATOM 115 N ASP A 9 -0.832 -7.665 0.860 1.00 13.21 N ATOM 116 CA ASP A 9 -0.370 -8.010 2.199 1.00 20.43 C ATOM 117 C ASP A 9 -1.489 -8.655 3.011 1.00 31.30 C ATOM 118 O ASP A 9 -2.107 -8.010 3.859 1.00 52.23 O ATOM 119 CB ASP A 9 0.147 -6.765 2.921 1.00 45.14 C ATOM 120 CG ASP A 9 0.839 -7.098 4.228 1.00 33.31 C ATOM 121 OD1 ASP A 9 1.287 -8.253 4.384 1.00 21.10 O ATOM 122 OD2 ASP A 9 0.930 -6.205 5.096 1.00 45.52 O ATOM 0 H ASP A 9 -0.278 -8.070 0.105 1.00 13.21 H new ATOM 0 HA ASP A 9 0.444 -8.728 2.101 1.00 20.43 H new ATOM 0 HB2 ASP A 9 0.842 -6.234 2.271 1.00 45.14 H new ATOM 0 HB3 ASP A 9 -0.686 -6.090 3.116 1.00 45.14 H new ATOM 127 N LEU A 10 -1.745 -9.931 2.746 1.00 75.54 N ATOM 128 CA LEU A 10 -2.791 -10.664 3.451 1.00 74.43 C ATOM 129 C LEU A 10 -2.268 -12.002 3.964 1.00 4.32 C ATOM 130 O LEU A 10 -1.083 -12.307 3.834 1.00 20.25 O ATOM 131 CB LEU A 10 -3.991 -10.893 2.529 1.00 22.42 C ATOM 132 CG LEU A 10 -5.310 -10.262 2.975 1.00 1.40 C ATOM 133 CD1 LEU A 10 -5.139 -8.766 3.194 1.00 64.34 C ATOM 134 CD2 LEU A 10 -6.403 -10.531 1.951 1.00 11.03 C ATOM 0 H LEU A 10 -1.243 -10.480 2.048 1.00 75.54 H new ATOM 0 HA LEU A 10 -3.106 -10.066 4.306 1.00 74.43 H new ATOM 0 HB2 LEU A 10 -3.743 -10.507 1.540 1.00 22.42 H new ATOM 0 HB3 LEU A 10 -4.143 -11.967 2.423 1.00 22.42 H new ATOM 0 HG LEU A 10 -5.606 -10.716 3.921 1.00 1.40 H new ATOM 0 HD11 LEU A 10 -6.088 -8.334 3.511 1.00 64.34 H new ATOM 0 HD12 LEU A 10 -4.387 -8.595 3.964 1.00 64.34 H new ATOM 0 HD13 LEU A 10 -4.819 -8.296 2.264 1.00 64.34 H new ATOM 0 HD21 LEU A 10 -7.335 -10.075 2.285 1.00 11.03 H new ATOM 0 HD22 LEU A 10 -6.114 -10.105 0.990 1.00 11.03 H new ATOM 0 HD23 LEU A 10 -6.544 -11.606 1.843 1.00 11.03 H new ATOM 146 N GLY A 11 -3.160 -12.797 4.547 1.00 40.03 N ATOM 147 CA GLY A 11 -2.769 -14.093 5.069 1.00 32.30 C ATOM 148 C GLY A 11 -1.961 -14.900 4.072 1.00 33.42 C ATOM 149 O GLY A 11 -0.734 -14.809 4.037 1.00 43.15 O ATOM 0 H GLY A 11 -4.146 -12.566 4.667 1.00 40.03 H new ATOM 0 HA2 GLY A 11 -2.184 -13.954 5.978 1.00 32.30 H new ATOM 0 HA3 GLY A 11 -3.661 -14.654 5.347 1.00 32.30 H new ATOM 153 N THR A 12 -2.650 -15.696 3.260 1.00 55.11 N ATOM 154 CA THR A 12 -1.989 -16.525 2.260 1.00 55.21 C ATOM 155 C THR A 12 -1.276 -15.668 1.220 1.00 32.31 C ATOM 156 O THR A 12 -0.206 -16.031 0.731 1.00 45.23 O ATOM 157 CB THR A 12 -2.992 -17.450 1.546 1.00 73.54 C ATOM 158 OG1 THR A 12 -3.874 -18.048 2.502 1.00 32.42 O ATOM 159 CG2 THR A 12 -2.266 -18.538 0.769 1.00 71.14 C ATOM 0 H THR A 12 -3.666 -15.784 3.276 1.00 55.11 H new ATOM 0 HA THR A 12 -1.256 -17.135 2.789 1.00 55.21 H new ATOM 0 HB THR A 12 -3.571 -16.849 0.845 1.00 73.54 H new ATOM 0 HG1 THR A 12 -4.510 -18.633 2.039 1.00 32.42 H new ATOM 0 HG21 THR A 12 -2.995 -19.179 0.273 1.00 71.14 H new ATOM 0 HG22 THR A 12 -1.617 -18.080 0.022 1.00 71.14 H new ATOM 0 HG23 THR A 12 -1.665 -19.135 1.455 1.00 71.14 H new ATOM 167 N LEU A 13 -1.875 -14.530 0.886 1.00 21.35 N ATOM 168 CA LEU A 13 -1.296 -13.621 -0.096 1.00 2.51 C ATOM 169 C LEU A 13 0.035 -13.062 0.397 1.00 1.24 C ATOM 170 O LEU A 13 0.808 -12.495 -0.377 1.00 20.45 O ATOM 171 CB LEU A 13 -2.265 -12.474 -0.392 1.00 64.41 C ATOM 172 CG LEU A 13 -1.783 -11.432 -1.402 1.00 22.21 C ATOM 173 CD1 LEU A 13 -0.942 -10.370 -0.712 1.00 4.40 C ATOM 174 CD2 LEU A 13 -0.993 -12.098 -2.519 1.00 50.35 C ATOM 0 H LEU A 13 -2.761 -14.215 1.281 1.00 21.35 H new ATOM 0 HA LEU A 13 -1.116 -14.183 -1.013 1.00 2.51 H new ATOM 0 HB2 LEU A 13 -3.200 -12.900 -0.757 1.00 64.41 H new ATOM 0 HB3 LEU A 13 -2.491 -11.965 0.545 1.00 64.41 H new ATOM 0 HG LEU A 13 -2.655 -10.947 -1.840 1.00 22.21 H new ATOM 0 HD11 LEU A 13 -0.608 -9.637 -1.446 1.00 4.40 H new ATOM 0 HD12 LEU A 13 -1.539 -9.872 0.052 1.00 4.40 H new ATOM 0 HD13 LEU A 13 -0.075 -10.838 -0.246 1.00 4.40 H new ATOM 0 HD21 LEU A 13 -0.658 -11.342 -3.229 1.00 50.35 H new ATOM 0 HD22 LEU A 13 -0.127 -12.609 -2.098 1.00 50.35 H new ATOM 0 HD23 LEU A 13 -1.627 -12.821 -3.032 1.00 50.35 H new ATOM 186 N LEU A 14 0.297 -13.227 1.689 1.00 5.31 N ATOM 187 CA LEU A 14 1.537 -12.741 2.286 1.00 13.12 C ATOM 188 C LEU A 14 2.738 -13.106 1.420 1.00 41.41 C ATOM 189 O LEU A 14 3.753 -12.409 1.422 1.00 10.45 O ATOM 190 CB LEU A 14 1.711 -13.322 3.691 1.00 42.44 C ATOM 191 CG LEU A 14 3.108 -13.196 4.300 1.00 70.41 C ATOM 192 CD1 LEU A 14 3.499 -11.734 4.443 1.00 50.34 C ATOM 193 CD2 LEU A 14 3.167 -13.900 5.648 1.00 72.00 C ATOM 0 H LEU A 14 -0.332 -13.693 2.343 1.00 5.31 H new ATOM 0 HA LEU A 14 1.478 -11.655 2.353 1.00 13.12 H new ATOM 0 HB2 LEU A 14 1.001 -12.831 4.356 1.00 42.44 H new ATOM 0 HB3 LEU A 14 1.443 -14.378 3.662 1.00 42.44 H new ATOM 0 HG LEU A 14 3.820 -13.677 3.629 1.00 70.41 H new ATOM 0 HD11 LEU A 14 4.496 -11.665 4.878 1.00 50.34 H new ATOM 0 HD12 LEU A 14 3.498 -11.259 3.462 1.00 50.34 H new ATOM 0 HD13 LEU A 14 2.784 -11.228 5.092 1.00 50.34 H new ATOM 0 HD21 LEU A 14 4.168 -13.800 6.067 1.00 72.00 H new ATOM 0 HD22 LEU A 14 2.443 -13.448 6.326 1.00 72.00 H new ATOM 0 HD23 LEU A 14 2.932 -14.956 5.517 1.00 72.00 H new ATOM 205 N PHE A 15 2.615 -14.201 0.678 1.00 62.20 N ATOM 206 CA PHE A 15 3.690 -14.658 -0.195 1.00 24.13 C ATOM 207 C PHE A 15 3.179 -15.694 -1.192 1.00 13.41 C ATOM 208 O PHE A 15 1.994 -16.027 -1.203 1.00 72.52 O ATOM 209 CB PHE A 15 4.831 -15.252 0.634 1.00 2.12 C ATOM 210 CG PHE A 15 5.845 -14.235 1.075 1.00 54.31 C ATOM 211 CD1 PHE A 15 6.566 -13.507 0.142 1.00 12.21 C ATOM 212 CD2 PHE A 15 6.076 -14.006 2.422 1.00 54.23 C ATOM 213 CE1 PHE A 15 7.499 -12.571 0.545 1.00 4.21 C ATOM 214 CE2 PHE A 15 7.008 -13.071 2.831 1.00 53.33 C ATOM 215 CZ PHE A 15 7.720 -12.352 1.891 1.00 53.51 C ATOM 0 H PHE A 15 1.781 -14.789 0.664 1.00 62.20 H new ATOM 0 HA PHE A 15 4.063 -13.798 -0.751 1.00 24.13 H new ATOM 0 HB2 PHE A 15 4.413 -15.742 1.514 1.00 2.12 H new ATOM 0 HB3 PHE A 15 5.332 -16.022 0.048 1.00 2.12 H new ATOM 0 HD1 PHE A 15 6.397 -13.673 -0.912 1.00 12.21 H new ATOM 0 HD2 PHE A 15 5.521 -14.565 3.161 1.00 54.23 H new ATOM 0 HE1 PHE A 15 8.055 -12.011 -0.192 1.00 4.21 H new ATOM 0 HE2 PHE A 15 7.179 -12.903 3.884 1.00 53.33 H new ATOM 0 HZ PHE A 15 8.448 -11.620 2.208 1.00 53.51 H new ATOM 225 N ARG A 16 4.081 -16.197 -2.028 1.00 33.41 N ATOM 226 CA ARG A 16 3.721 -17.193 -3.030 1.00 62.21 C ATOM 227 C ARG A 16 2.460 -16.777 -3.782 1.00 20.53 C ATOM 228 O ARG A 16 1.715 -17.621 -4.280 1.00 73.52 O ATOM 229 CB ARG A 16 3.509 -18.557 -2.371 1.00 72.42 C ATOM 230 CG ARG A 16 3.315 -19.690 -3.366 1.00 33.55 C ATOM 231 CD ARG A 16 2.019 -20.443 -3.107 1.00 14.40 C ATOM 232 NE ARG A 16 2.197 -21.525 -2.143 1.00 31.10 N ATOM 233 CZ ARG A 16 1.196 -22.256 -1.665 1.00 12.31 C ATOM 234 NH1 ARG A 16 -0.048 -22.021 -2.060 1.00 20.23 N ATOM 235 NH2 ARG A 16 1.438 -23.224 -0.790 1.00 40.32 N ATOM 0 H ARG A 16 5.066 -15.931 -2.031 1.00 33.41 H new ATOM 0 HA ARG A 16 4.541 -17.266 -3.744 1.00 62.21 H new ATOM 0 HB2 ARG A 16 4.368 -18.783 -1.739 1.00 72.42 H new ATOM 0 HB3 ARG A 16 2.637 -18.504 -1.718 1.00 72.42 H new ATOM 0 HG2 ARG A 16 3.308 -19.289 -4.379 1.00 33.55 H new ATOM 0 HG3 ARG A 16 4.157 -20.380 -3.303 1.00 33.55 H new ATOM 0 HD2 ARG A 16 1.264 -19.749 -2.737 1.00 14.40 H new ATOM 0 HD3 ARG A 16 1.644 -20.852 -4.045 1.00 14.40 H new ATOM 0 HE ARG A 16 3.142 -21.731 -1.819 1.00 31.10 H new ATOM 0 HH11 ARG A 16 -0.238 -21.278 -2.732 1.00 20.23 H new ATOM 0 HH12 ARG A 16 -0.815 -22.584 -1.692 1.00 20.23 H new ATOM 0 HH21 ARG A 16 2.393 -23.407 -0.484 1.00 40.32 H new ATOM 0 HH22 ARG A 16 0.669 -23.785 -0.424 1.00 40.32 H new ATOM 249 N CYS A 17 2.227 -15.472 -3.859 1.00 11.42 N ATOM 250 CA CYS A 17 1.056 -14.943 -4.548 1.00 42.41 C ATOM 251 C CYS A 17 0.451 -15.992 -5.476 1.00 31.11 C ATOM 252 O CYS A 17 1.096 -16.446 -6.421 1.00 22.42 O ATOM 253 CB CYS A 17 1.431 -13.694 -5.348 1.00 54.44 C ATOM 254 SG CYS A 17 2.812 -13.941 -6.510 1.00 23.15 S ATOM 0 H CYS A 17 2.834 -14.760 -3.452 1.00 11.42 H new ATOM 0 HA CYS A 17 0.313 -14.676 -3.797 1.00 42.41 H new ATOM 0 HB2 CYS A 17 0.557 -13.357 -5.906 1.00 54.44 H new ATOM 0 HB3 CYS A 17 1.693 -12.896 -4.653 1.00 54.44 H new ATOM 259 N ARG A 18 -0.792 -16.372 -5.199 1.00 72.21 N ATOM 260 CA ARG A 18 -1.484 -17.368 -6.008 1.00 35.33 C ATOM 261 C ARG A 18 -1.851 -16.799 -7.375 1.00 74.10 C ATOM 262 O ARG A 18 -2.130 -17.545 -8.314 1.00 41.43 O ATOM 263 CB ARG A 18 -2.746 -17.852 -5.290 1.00 23.14 C ATOM 264 CG ARG A 18 -2.539 -18.117 -3.807 1.00 61.13 C ATOM 265 CD ARG A 18 -2.773 -16.863 -2.979 1.00 61.33 C ATOM 266 NE ARG A 18 -3.780 -17.072 -1.943 1.00 32.03 N ATOM 267 CZ ARG A 18 -5.088 -17.047 -2.173 1.00 51.41 C ATOM 268 NH1 ARG A 18 -5.545 -16.823 -3.398 1.00 24.13 N ATOM 269 NH2 ARG A 18 -5.942 -17.246 -1.178 1.00 15.35 N ATOM 0 H ARG A 18 -1.340 -16.005 -4.421 1.00 72.21 H new ATOM 0 HA ARG A 18 -0.810 -18.212 -6.154 1.00 35.33 H new ATOM 0 HB2 ARG A 18 -3.531 -17.106 -5.411 1.00 23.14 H new ATOM 0 HB3 ARG A 18 -3.098 -18.766 -5.768 1.00 23.14 H new ATOM 0 HG2 ARG A 18 -3.219 -18.903 -3.478 1.00 61.13 H new ATOM 0 HG3 ARG A 18 -1.525 -18.481 -3.639 1.00 61.13 H new ATOM 0 HD2 ARG A 18 -1.836 -16.554 -2.516 1.00 61.33 H new ATOM 0 HD3 ARG A 18 -3.089 -16.050 -3.633 1.00 61.33 H new ATOM 0 HE ARG A 18 -3.462 -17.247 -0.990 1.00 32.03 H new ATOM 0 HH11 ARG A 18 -4.892 -16.669 -4.166 1.00 24.13 H new ATOM 0 HH12 ARG A 18 -6.550 -16.804 -3.572 1.00 24.13 H new ATOM 0 HH21 ARG A 18 -5.595 -17.419 -0.235 1.00 15.35 H new ATOM 0 HH22 ARG A 18 -6.946 -17.226 -1.356 1.00 15.35 H new ATOM 283 N ARG A 19 -1.850 -15.474 -7.478 1.00 61.14 N ATOM 284 CA ARG A 19 -2.184 -14.805 -8.730 1.00 33.11 C ATOM 285 C ARG A 19 -2.373 -13.307 -8.512 1.00 0.33 C ATOM 286 O ARG A 19 -2.690 -12.865 -7.407 1.00 74.22 O ATOM 287 CB ARG A 19 -3.455 -15.408 -9.331 1.00 52.34 C ATOM 288 CG ARG A 19 -3.798 -14.859 -10.707 1.00 2.44 C ATOM 289 CD ARG A 19 -2.677 -15.111 -11.703 1.00 22.44 C ATOM 290 NE ARG A 19 -3.148 -15.822 -12.888 1.00 61.31 N ATOM 291 CZ ARG A 19 -2.342 -16.273 -13.843 1.00 73.50 C ATOM 292 NH1 ARG A 19 -1.033 -16.089 -13.752 1.00 5.10 N ATOM 293 NH2 ARG A 19 -2.846 -16.911 -14.892 1.00 35.44 N ATOM 0 H ARG A 19 -1.622 -14.843 -6.710 1.00 61.14 H new ATOM 0 HA ARG A 19 -1.356 -14.952 -9.424 1.00 33.11 H new ATOM 0 HB2 ARG A 19 -3.337 -16.489 -9.400 1.00 52.34 H new ATOM 0 HB3 ARG A 19 -4.290 -15.221 -8.656 1.00 52.34 H new ATOM 0 HG2 ARG A 19 -4.717 -15.323 -11.066 1.00 2.44 H new ATOM 0 HG3 ARG A 19 -3.989 -13.788 -10.635 1.00 2.44 H new ATOM 0 HD2 ARG A 19 -2.237 -14.160 -12.002 1.00 22.44 H new ATOM 0 HD3 ARG A 19 -1.888 -15.690 -11.222 1.00 22.44 H new ATOM 0 HE ARG A 19 -4.151 -15.981 -12.988 1.00 61.31 H new ATOM 0 HH11 ARG A 19 -0.641 -15.600 -12.947 1.00 5.10 H new ATOM 0 HH12 ARG A 19 -0.417 -16.436 -14.487 1.00 5.10 H new ATOM 0 HH21 ARG A 19 -3.853 -17.055 -14.966 1.00 35.44 H new ATOM 0 HH22 ARG A 19 -2.226 -17.257 -15.625 1.00 35.44 H new ATOM 307 N ASP A 20 -2.175 -12.530 -9.571 1.00 60.44 N ATOM 308 CA ASP A 20 -2.324 -11.082 -9.496 1.00 43.34 C ATOM 309 C ASP A 20 -3.649 -10.705 -8.843 1.00 14.44 C ATOM 310 O ASP A 20 -3.789 -9.618 -8.281 1.00 72.21 O ATOM 311 CB ASP A 20 -2.236 -10.466 -10.894 1.00 14.44 C ATOM 312 CG ASP A 20 -2.653 -9.008 -10.911 1.00 4.13 C ATOM 313 OD1 ASP A 20 -2.297 -8.279 -9.962 1.00 10.34 O ATOM 314 OD2 ASP A 20 -3.335 -8.597 -11.873 1.00 2.53 O ATOM 0 H ASP A 20 -1.911 -12.879 -10.492 1.00 60.44 H new ATOM 0 HA ASP A 20 -1.513 -10.689 -8.883 1.00 43.34 H new ATOM 0 HB2 ASP A 20 -1.214 -10.553 -11.263 1.00 14.44 H new ATOM 0 HB3 ASP A 20 -2.870 -11.030 -11.577 1.00 14.44 H new ATOM 319 N SER A 21 -4.620 -11.609 -8.921 1.00 33.02 N ATOM 320 CA SER A 21 -5.937 -11.369 -8.341 1.00 63.40 C ATOM 321 C SER A 21 -5.827 -11.072 -6.849 1.00 10.43 C ATOM 322 O SER A 21 -6.671 -10.380 -6.279 1.00 0.31 O ATOM 323 CB SER A 21 -6.844 -12.580 -8.566 1.00 34.34 C ATOM 324 OG SER A 21 -7.582 -12.448 -9.768 1.00 74.41 O ATOM 0 H SER A 21 -4.520 -12.514 -9.380 1.00 33.02 H new ATOM 0 HA SER A 21 -6.372 -10.501 -8.835 1.00 63.40 H new ATOM 0 HB2 SER A 21 -6.241 -13.488 -8.603 1.00 34.34 H new ATOM 0 HB3 SER A 21 -7.529 -12.687 -7.725 1.00 34.34 H new ATOM 0 HG SER A 21 -8.153 -13.235 -9.890 1.00 74.41 H new ATOM 330 N ASP A 22 -4.781 -11.599 -6.222 1.00 73.31 N ATOM 331 CA ASP A 22 -4.559 -11.390 -4.796 1.00 60.11 C ATOM 332 C ASP A 22 -3.985 -10.001 -4.534 1.00 31.35 C ATOM 333 O ASP A 22 -3.713 -9.636 -3.389 1.00 73.33 O ATOM 334 CB ASP A 22 -3.615 -12.459 -4.243 1.00 44.33 C ATOM 335 CG ASP A 22 -3.997 -13.856 -4.690 1.00 23.11 C ATOM 336 OD1 ASP A 22 -5.144 -14.272 -4.424 1.00 11.44 O ATOM 337 OD2 ASP A 22 -3.149 -14.534 -5.307 1.00 24.14 O ATOM 0 H ASP A 22 -4.073 -12.174 -6.679 1.00 73.31 H new ATOM 0 HA ASP A 22 -5.520 -11.468 -4.288 1.00 60.11 H new ATOM 0 HB2 ASP A 22 -2.597 -12.243 -4.567 1.00 44.33 H new ATOM 0 HB3 ASP A 22 -3.619 -12.415 -3.154 1.00 44.33 H new ATOM 342 N CYS A 23 -3.802 -9.231 -5.601 1.00 10.14 N ATOM 343 CA CYS A 23 -3.259 -7.883 -5.487 1.00 40.20 C ATOM 344 C CYS A 23 -4.259 -6.849 -5.996 1.00 50.25 C ATOM 345 O CYS A 23 -5.033 -7.100 -6.920 1.00 52.13 O ATOM 346 CB CYS A 23 -1.949 -7.770 -6.270 1.00 32.43 C ATOM 347 SG CYS A 23 -0.979 -9.312 -6.321 1.00 53.53 S ATOM 0 H CYS A 23 -4.022 -9.518 -6.555 1.00 10.14 H new ATOM 0 HA CYS A 23 -3.063 -7.685 -4.433 1.00 40.20 H new ATOM 0 HB2 CYS A 23 -2.174 -7.460 -7.291 1.00 32.43 H new ATOM 0 HB3 CYS A 23 -1.339 -6.984 -5.825 1.00 32.43 H new ATOM 0 HG CYS A 23 -1.051 -9.908 -5.168 1.00 53.53 H new ATOM 352 N PRO A 24 -4.243 -5.657 -5.381 1.00 34.32 N ATOM 353 CA PRO A 24 -5.142 -4.561 -5.755 1.00 44.12 C ATOM 354 C PRO A 24 -4.799 -3.971 -7.119 1.00 2.32 C ATOM 355 O PRO A 24 -5.336 -4.393 -8.142 1.00 13.23 O ATOM 356 CB PRO A 24 -4.915 -3.524 -4.652 1.00 34.53 C ATOM 357 CG PRO A 24 -3.542 -3.803 -4.147 1.00 2.44 C ATOM 358 CD PRO A 24 -3.347 -5.288 -4.272 1.00 34.40 C ATOM 0 HA PRO A 24 -6.177 -4.893 -5.840 1.00 44.12 H new ATOM 0 HB2 PRO A 24 -4.995 -2.509 -5.041 1.00 34.53 H new ATOM 0 HB3 PRO A 24 -5.656 -3.621 -3.859 1.00 34.53 H new ATOM 0 HG2 PRO A 24 -2.795 -3.261 -4.728 1.00 2.44 H new ATOM 0 HG3 PRO A 24 -3.435 -3.481 -3.111 1.00 2.44 H new ATOM 0 HD2 PRO A 24 -2.310 -5.540 -4.492 1.00 34.40 H new ATOM 0 HD3 PRO A 24 -3.612 -5.807 -3.351 1.00 34.40 H new ATOM 366 N GLY A 25 -3.899 -2.991 -7.126 1.00 33.43 N ATOM 367 CA GLY A 25 -3.500 -2.360 -8.370 1.00 12.54 C ATOM 368 C GLY A 25 -2.022 -2.529 -8.658 1.00 22.31 C ATOM 369 O GLY A 25 -1.580 -3.607 -9.055 1.00 3.03 O ATOM 0 H GLY A 25 -3.440 -2.624 -6.292 1.00 33.43 H new ATOM 0 HA2 GLY A 25 -4.078 -2.785 -9.191 1.00 12.54 H new ATOM 0 HA3 GLY A 25 -3.740 -1.297 -8.328 1.00 12.54 H new ATOM 373 N ALA A 26 -1.255 -1.462 -8.460 1.00 15.34 N ATOM 374 CA ALA A 26 0.182 -1.498 -8.701 1.00 14.44 C ATOM 375 C ALA A 26 0.757 -2.875 -8.388 1.00 15.12 C ATOM 376 O ALA A 26 0.992 -3.680 -9.289 1.00 71.12 O ATOM 377 CB ALA A 26 0.882 -0.431 -7.873 1.00 4.44 C ATOM 0 H ALA A 26 -1.605 -0.561 -8.133 1.00 15.34 H new ATOM 0 HA ALA A 26 0.354 -1.294 -9.758 1.00 14.44 H new ATOM 0 HB1 ALA A 26 1.955 -0.469 -8.063 1.00 4.44 H new ATOM 0 HB2 ALA A 26 0.499 0.552 -8.148 1.00 4.44 H new ATOM 0 HB3 ALA A 26 0.694 -0.610 -6.814 1.00 4.44 H new ATOM 383 N CYS A 27 0.981 -3.140 -7.105 1.00 44.32 N ATOM 384 CA CYS A 27 1.530 -4.419 -6.673 1.00 20.32 C ATOM 385 C CYS A 27 0.822 -5.578 -7.369 1.00 41.12 C ATOM 386 O CYS A 27 -0.407 -5.638 -7.402 1.00 54.40 O ATOM 387 CB CYS A 27 1.401 -4.567 -5.155 1.00 43.54 C ATOM 388 SG CYS A 27 -0.161 -3.921 -4.476 1.00 4.34 S ATOM 0 H CYS A 27 0.790 -2.485 -6.346 1.00 44.32 H new ATOM 0 HA CYS A 27 2.585 -4.443 -6.946 1.00 20.32 H new ATOM 0 HB2 CYS A 27 1.489 -5.622 -4.895 1.00 43.54 H new ATOM 0 HB3 CYS A 27 2.234 -4.050 -4.678 1.00 43.54 H new ATOM 393 N ILE A 28 1.607 -6.496 -7.924 1.00 14.31 N ATOM 394 CA ILE A 28 1.055 -7.653 -8.618 1.00 42.31 C ATOM 395 C ILE A 28 1.847 -8.916 -8.296 1.00 40.44 C ATOM 396 O ILE A 28 2.979 -8.847 -7.817 1.00 44.55 O ATOM 397 CB ILE A 28 1.044 -7.442 -10.144 1.00 4.44 C ATOM 398 CG1 ILE A 28 2.406 -6.932 -10.619 1.00 42.44 C ATOM 399 CG2 ILE A 28 -0.058 -6.469 -10.536 1.00 30.30 C ATOM 400 CD1 ILE A 28 2.485 -6.725 -12.116 1.00 11.12 C ATOM 0 H ILE A 28 2.626 -6.461 -7.906 1.00 14.31 H new ATOM 0 HA ILE A 28 0.029 -7.771 -8.269 1.00 42.31 H new ATOM 0 HB ILE A 28 0.846 -8.399 -10.627 1.00 4.44 H new ATOM 0 HG12 ILE A 28 2.627 -5.990 -10.118 1.00 42.44 H new ATOM 0 HG13 ILE A 28 3.176 -7.642 -10.317 1.00 42.44 H new ATOM 0 HG21 ILE A 28 -0.053 -6.330 -11.617 1.00 30.30 H new ATOM 0 HG22 ILE A 28 -1.024 -6.869 -10.226 1.00 30.30 H new ATOM 0 HG23 ILE A 28 0.112 -5.510 -10.046 1.00 30.30 H new ATOM 0 HD11 ILE A 28 3.478 -6.363 -12.381 1.00 11.12 H new ATOM 0 HD12 ILE A 28 2.296 -7.670 -12.625 1.00 11.12 H new ATOM 0 HD13 ILE A 28 1.738 -5.992 -12.422 1.00 11.12 H new ATOM 412 N CYS A 29 1.245 -10.069 -8.565 1.00 32.35 N ATOM 413 CA CYS A 29 1.893 -11.349 -8.306 1.00 30.24 C ATOM 414 C CYS A 29 2.960 -11.641 -9.357 1.00 2.14 C ATOM 415 O CYS A 29 2.647 -12.010 -10.488 1.00 51.25 O ATOM 416 CB CYS A 29 0.857 -12.475 -8.289 1.00 21.04 C ATOM 417 SG CYS A 29 1.572 -14.145 -8.424 1.00 71.10 S ATOM 0 H CYS A 29 0.309 -10.143 -8.963 1.00 32.35 H new ATOM 0 HA CYS A 29 2.375 -11.293 -7.330 1.00 30.24 H new ATOM 0 HB2 CYS A 29 0.282 -12.411 -7.365 1.00 21.04 H new ATOM 0 HB3 CYS A 29 0.158 -12.323 -9.111 1.00 21.04 H new ATOM 422 N ARG A 30 4.222 -11.473 -8.973 1.00 54.13 N ATOM 423 CA ARG A 30 5.335 -11.717 -9.882 1.00 62.10 C ATOM 424 C ARG A 30 6.170 -12.905 -9.413 1.00 33.25 C ATOM 425 O ARG A 30 5.910 -13.481 -8.357 1.00 11.22 O ATOM 426 CB ARG A 30 6.217 -10.471 -9.989 1.00 32.43 C ATOM 427 CG ARG A 30 5.709 -9.294 -9.172 1.00 23.43 C ATOM 428 CD ARG A 30 6.493 -9.135 -7.878 1.00 51.13 C ATOM 429 NE ARG A 30 7.203 -7.860 -7.822 1.00 60.01 N ATOM 430 CZ ARG A 30 8.421 -7.674 -8.320 1.00 35.41 C ATOM 431 NH1 ARG A 30 9.060 -8.676 -8.908 1.00 74.11 N ATOM 432 NH2 ARG A 30 9.001 -6.485 -8.230 1.00 50.52 N ATOM 0 H ARG A 30 4.498 -11.169 -8.039 1.00 54.13 H new ATOM 0 HA ARG A 30 4.924 -11.949 -10.865 1.00 62.10 H new ATOM 0 HB2 ARG A 30 7.226 -10.721 -9.662 1.00 32.43 H new ATOM 0 HB3 ARG A 30 6.286 -10.174 -11.035 1.00 32.43 H new ATOM 0 HG2 ARG A 30 5.787 -8.380 -9.761 1.00 23.43 H new ATOM 0 HG3 ARG A 30 4.653 -9.437 -8.944 1.00 23.43 H new ATOM 0 HD2 ARG A 30 5.812 -9.208 -7.030 1.00 51.13 H new ATOM 0 HD3 ARG A 30 7.208 -9.953 -7.784 1.00 51.13 H new ATOM 0 HE ARG A 30 6.739 -7.069 -7.376 1.00 60.01 H new ATOM 0 HH11 ARG A 30 8.617 -9.592 -8.979 1.00 74.11 H new ATOM 0 HH12 ARG A 30 9.995 -8.531 -9.290 1.00 74.11 H new ATOM 0 HH21 ARG A 30 8.512 -5.712 -7.778 1.00 50.52 H new ATOM 0 HH22 ARG A 30 9.936 -6.343 -8.613 1.00 50.52 H new ATOM 446 N GLY A 31 7.174 -13.267 -10.206 1.00 33.23 N ATOM 447 CA GLY A 31 8.030 -14.385 -9.855 1.00 2.11 C ATOM 448 C GLY A 31 8.699 -14.202 -8.507 1.00 33.23 C ATOM 449 O GLY A 31 9.192 -15.162 -7.916 1.00 72.00 O ATOM 0 H GLY A 31 7.410 -12.806 -11.085 1.00 33.23 H new ATOM 0 HA2 GLY A 31 7.439 -15.301 -9.843 1.00 2.11 H new ATOM 0 HA3 GLY A 31 8.794 -14.509 -10.623 1.00 2.11 H new ATOM 453 N ASN A 32 8.717 -12.966 -8.020 1.00 13.25 N ATOM 454 CA ASN A 32 9.332 -12.660 -6.733 1.00 60.01 C ATOM 455 C ASN A 32 8.758 -13.545 -5.631 1.00 74.22 C ATOM 456 O ASN A 32 9.324 -13.647 -4.544 1.00 30.21 O ATOM 457 CB ASN A 32 9.121 -11.186 -6.381 1.00 30.22 C ATOM 458 CG ASN A 32 8.028 -10.989 -5.348 1.00 71.42 C ATOM 459 OD1 ASN A 32 6.886 -10.681 -5.688 1.00 53.44 O ATOM 460 ND2 ASN A 32 8.374 -11.167 -4.079 1.00 24.53 N ATOM 0 H ASN A 32 8.313 -12.160 -8.497 1.00 13.25 H new ATOM 0 HA ASN A 32 10.401 -12.858 -6.813 1.00 60.01 H new ATOM 0 HB2 ASN A 32 10.054 -10.768 -6.003 1.00 30.22 H new ATOM 0 HB3 ASN A 32 8.867 -10.632 -7.285 1.00 30.22 H new ATOM 0 HD21 ASN A 32 7.681 -11.049 -3.340 1.00 24.53 H new ATOM 0 HD22 ASN A 32 9.333 -11.422 -3.843 1.00 24.53 H new ATOM 467 N GLY A 33 7.628 -14.185 -5.921 1.00 43.54 N ATOM 468 CA GLY A 33 6.996 -15.053 -4.946 1.00 30.21 C ATOM 469 C GLY A 33 6.012 -14.313 -4.062 1.00 53.13 C ATOM 470 O GLY A 33 5.843 -14.651 -2.890 1.00 41.43 O ATOM 0 H GLY A 33 7.140 -14.117 -6.814 1.00 43.54 H new ATOM 0 HA2 GLY A 33 6.478 -15.860 -5.464 1.00 30.21 H new ATOM 0 HA3 GLY A 33 7.763 -15.514 -4.324 1.00 30.21 H new ATOM 474 N TYR A 34 5.361 -13.300 -4.624 1.00 3.24 N ATOM 475 CA TYR A 34 4.392 -12.507 -3.877 1.00 54.25 C ATOM 476 C TYR A 34 3.854 -11.361 -4.730 1.00 34.35 C ATOM 477 O TYR A 34 4.428 -11.018 -5.763 1.00 51.42 O ATOM 478 CB TYR A 34 5.028 -11.953 -2.602 1.00 10.14 C ATOM 479 CG TYR A 34 4.221 -10.852 -1.951 1.00 32.42 C ATOM 480 CD1 TYR A 34 3.164 -11.149 -1.099 1.00 72.45 C ATOM 481 CD2 TYR A 34 4.516 -9.515 -2.187 1.00 21.23 C ATOM 482 CE1 TYR A 34 2.423 -10.147 -0.503 1.00 63.05 C ATOM 483 CE2 TYR A 34 3.782 -8.506 -1.594 1.00 31.22 C ATOM 484 CZ TYR A 34 2.736 -8.827 -0.754 1.00 23.25 C ATOM 485 OH TYR A 34 2.002 -7.826 -0.161 1.00 10.24 O ATOM 0 H TYR A 34 5.487 -13.009 -5.594 1.00 3.24 H new ATOM 0 HA TYR A 34 3.560 -13.157 -3.606 1.00 54.25 H new ATOM 0 HB2 TYR A 34 5.159 -12.766 -1.888 1.00 10.14 H new ATOM 0 HB3 TYR A 34 6.022 -11.573 -2.838 1.00 10.14 H new ATOM 0 HD1 TYR A 34 2.918 -12.181 -0.899 1.00 72.45 H new ATOM 0 HD2 TYR A 34 5.333 -9.260 -2.845 1.00 21.23 H new ATOM 0 HE1 TYR A 34 1.604 -10.395 0.155 1.00 63.05 H new ATOM 0 HE2 TYR A 34 4.026 -7.472 -1.787 1.00 31.22 H new ATOM 0 HH TYR A 34 2.352 -6.954 -0.441 1.00 10.24 H new ATOM 495 N CYS A 35 2.747 -10.773 -4.288 1.00 20.14 N ATOM 496 CA CYS A 35 2.129 -9.666 -5.007 1.00 43.12 C ATOM 497 C CYS A 35 2.987 -8.408 -4.910 1.00 2.44 C ATOM 498 O CYS A 35 2.619 -7.443 -4.242 1.00 14.54 O ATOM 499 CB CYS A 35 0.731 -9.387 -4.453 1.00 73.12 C ATOM 500 SG CYS A 35 -0.623 -9.959 -5.530 1.00 10.21 S ATOM 0 H CYS A 35 2.260 -11.045 -3.434 1.00 20.14 H new ATOM 0 HA CYS A 35 2.046 -9.948 -6.057 1.00 43.12 H new ATOM 0 HB2 CYS A 35 0.635 -9.868 -3.480 1.00 73.12 H new ATOM 0 HB3 CYS A 35 0.623 -8.315 -4.291 1.00 73.12 H new ATOM 0 HG CYS A 35 -0.715 -9.176 -6.564 1.00 10.21 H new ATOM 505 N GLY A 36 4.134 -8.426 -5.581 1.00 64.45 N ATOM 506 CA GLY A 36 5.027 -7.282 -5.558 1.00 32.22 C ATOM 507 C GLY A 36 4.677 -6.252 -6.614 1.00 23.34 C ATOM 508 O GLY A 36 4.448 -6.596 -7.773 1.00 44.33 O ATOM 0 H GLY A 36 4.461 -9.213 -6.141 1.00 64.45 H new ATOM 0 HA2 GLY A 36 4.990 -6.816 -4.574 1.00 32.22 H new ATOM 0 HA3 GLY A 36 6.051 -7.621 -5.711 1.00 32.22 H new