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 23 CYS SG : rot 6:sc= -23.2! USER MOD Set 1.2: A 35 CYS SG : rot 53:sc= -21.4! USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0.967 USER MOD Set 2.2: A 34 TYR OH : rot -107:sc= 1.29 USER MOD Single : A 5 ASN : amide:sc= -0.807 K(o=-0.81,f=-2.8!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -6.14 K(o=-6.1,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.669 -0.152 -3.255 1.00 0.31 N ATOM 9 CA CYS A 2 -1.030 0.055 -4.549 1.00 0.52 C ATOM 10 C CYS A 2 -1.946 0.833 -5.490 1.00 30.23 C ATOM 11 O CYS A 2 -2.159 0.433 -6.635 1.00 14.42 O ATOM 12 CB CYS A 2 -0.657 -1.288 -5.178 1.00 25.34 C ATOM 13 SG CYS A 2 -0.067 -2.530 -3.982 1.00 63.35 S ATOM 0 HA CYS A 2 -0.123 0.638 -4.389 1.00 0.52 H new ATOM 0 HB2 CYS A 2 -1.527 -1.687 -5.701 1.00 25.34 H new ATOM 0 HB3 CYS A 2 0.117 -1.124 -5.927 1.00 25.34 H new ATOM 18 N ILE A 3 -2.484 1.944 -4.998 1.00 60.13 N ATOM 19 CA ILE A 3 -3.375 2.778 -5.795 1.00 74.42 C ATOM 20 C ILE A 3 -4.659 2.032 -6.144 1.00 51.24 C ATOM 21 O ILE A 3 -4.691 1.233 -7.081 1.00 22.31 O ATOM 22 CB ILE A 3 -2.696 3.245 -7.096 1.00 72.42 C ATOM 23 CG1 ILE A 3 -1.307 3.812 -6.797 1.00 12.02 C ATOM 24 CG2 ILE A 3 -3.558 4.282 -7.800 1.00 43.24 C ATOM 25 CD1 ILE A 3 -0.178 2.961 -7.335 1.00 11.30 C ATOM 0 H ILE A 3 -2.318 2.287 -4.052 1.00 60.13 H new ATOM 0 HA ILE A 3 -3.617 3.651 -5.188 1.00 74.42 H new ATOM 0 HB ILE A 3 -2.582 2.386 -7.758 1.00 72.42 H new ATOM 0 HG12 ILE A 3 -1.232 4.812 -7.224 1.00 12.02 H new ATOM 0 HG13 ILE A 3 -1.190 3.916 -5.718 1.00 12.02 H new ATOM 0 HG21 ILE A 3 -3.065 4.603 -8.718 1.00 43.24 H new ATOM 0 HG22 ILE A 3 -4.527 3.846 -8.042 1.00 43.24 H new ATOM 0 HG23 ILE A 3 -3.700 5.142 -7.145 1.00 43.24 H new ATOM 0 HD11 ILE A 3 0.777 3.424 -7.086 1.00 11.30 H new ATOM 0 HD12 ILE A 3 -0.227 1.968 -6.889 1.00 11.30 H new ATOM 0 HD13 ILE A 3 -0.269 2.878 -8.418 1.00 11.30 H new ATOM 37 N LEU A 4 -5.717 2.300 -5.387 1.00 1.41 N ATOM 38 CA LEU A 4 -7.006 1.657 -5.617 1.00 23.31 C ATOM 39 C LEU A 4 -6.944 0.174 -5.264 1.00 74.02 C ATOM 40 O LEU A 4 -6.104 -0.562 -5.779 1.00 73.43 O ATOM 41 CB LEU A 4 -7.430 1.828 -7.076 1.00 54.34 C ATOM 42 CG LEU A 4 -8.930 1.721 -7.356 1.00 61.22 C ATOM 43 CD1 LEU A 4 -9.632 3.025 -7.011 1.00 70.03 C ATOM 44 CD2 LEU A 4 -9.176 1.349 -8.811 1.00 44.12 C ATOM 0 H LEU A 4 -5.708 2.959 -4.608 1.00 1.41 H new ATOM 0 HA LEU A 4 -7.744 2.135 -4.973 1.00 23.31 H new ATOM 0 HB2 LEU A 4 -7.085 2.802 -7.422 1.00 54.34 H new ATOM 0 HB3 LEU A 4 -6.915 1.076 -7.674 1.00 54.34 H new ATOM 0 HG LEU A 4 -9.342 0.933 -6.726 1.00 61.22 H new ATOM 0 HD11 LEU A 4 -10.698 2.930 -7.217 1.00 70.03 H new ATOM 0 HD12 LEU A 4 -9.485 3.249 -5.954 1.00 70.03 H new ATOM 0 HD13 LEU A 4 -9.217 3.832 -7.614 1.00 70.03 H new ATOM 0 HD21 LEU A 4 -10.248 1.277 -8.992 1.00 44.12 H new ATOM 0 HD22 LEU A 4 -8.749 2.114 -9.459 1.00 44.12 H new ATOM 0 HD23 LEU A 4 -8.707 0.389 -9.025 1.00 44.12 H new ATOM 56 N ASN A 5 -7.842 -0.257 -4.384 1.00 30.21 N ATOM 57 CA ASN A 5 -7.891 -1.653 -3.964 1.00 10.15 C ATOM 58 C ASN A 5 -6.635 -2.031 -3.185 1.00 3.11 C ATOM 59 O ASN A 5 -5.830 -2.842 -3.640 1.00 60.34 O ATOM 60 CB ASN A 5 -8.046 -2.568 -5.180 1.00 23.44 C ATOM 61 CG ASN A 5 -8.841 -1.918 -6.295 1.00 74.51 C ATOM 62 OD1 ASN A 5 -8.275 -1.427 -7.272 1.00 12.04 O ATOM 63 ND2 ASN A 5 -10.162 -1.913 -6.154 1.00 62.12 N ATOM 0 H ASN A 5 -8.545 0.340 -3.948 1.00 30.21 H new ATOM 0 HA ASN A 5 -8.754 -1.780 -3.310 1.00 10.15 H new ATOM 0 HB2 ASN A 5 -7.059 -2.842 -5.553 1.00 23.44 H new ATOM 0 HB3 ASN A 5 -8.540 -3.491 -4.876 1.00 23.44 H new ATOM 0 HD21 ASN A 5 -10.750 -1.490 -6.872 1.00 62.12 H new ATOM 0 HD22 ASN A 5 -10.588 -2.332 -5.327 1.00 62.12 H new ATOM 70 N GLY A 6 -6.474 -1.436 -2.006 1.00 61.44 N ATOM 71 CA GLY A 6 -5.314 -1.724 -1.183 1.00 11.43 C ATOM 72 C GLY A 6 -5.530 -2.916 -0.272 1.00 74.24 C ATOM 73 O GLY A 6 -5.260 -2.847 0.927 1.00 75.23 O ATOM 0 H GLY A 6 -7.126 -0.760 -1.607 1.00 61.44 H new ATOM 0 HA2 GLY A 6 -4.454 -1.913 -1.826 1.00 11.43 H new ATOM 0 HA3 GLY A 6 -5.074 -0.848 -0.580 1.00 11.43 H new ATOM 77 N ARG A 7 -6.020 -4.012 -0.842 1.00 73.42 N ATOM 78 CA ARG A 7 -6.276 -5.224 -0.073 1.00 64.31 C ATOM 79 C ARG A 7 -5.092 -6.184 -0.161 1.00 52.43 C ATOM 80 O ARG A 7 -5.241 -7.390 0.034 1.00 63.52 O ATOM 81 CB ARG A 7 -7.544 -5.915 -0.576 1.00 75.20 C ATOM 82 CG ARG A 7 -8.614 -6.076 0.492 1.00 72.24 C ATOM 83 CD ARG A 7 -10.007 -6.120 -0.117 1.00 61.44 C ATOM 84 NE ARG A 7 -10.119 -7.143 -1.154 1.00 43.11 N ATOM 85 CZ ARG A 7 -11.144 -7.228 -1.995 1.00 22.24 C ATOM 86 NH1 ARG A 7 -12.140 -6.356 -1.921 1.00 61.23 N ATOM 87 NH2 ARG A 7 -11.174 -8.187 -2.911 1.00 63.13 N ATOM 0 H ARG A 7 -6.248 -4.086 -1.834 1.00 73.42 H new ATOM 0 HA ARG A 7 -6.415 -4.939 0.970 1.00 64.31 H new ATOM 0 HB2 ARG A 7 -7.955 -5.341 -1.407 1.00 75.20 H new ATOM 0 HB3 ARG A 7 -7.281 -6.898 -0.967 1.00 75.20 H new ATOM 0 HG2 ARG A 7 -8.433 -6.992 1.055 1.00 72.24 H new ATOM 0 HG3 ARG A 7 -8.551 -5.249 1.199 1.00 72.24 H new ATOM 0 HD2 ARG A 7 -10.739 -6.316 0.666 1.00 61.44 H new ATOM 0 HD3 ARG A 7 -10.248 -5.145 -0.542 1.00 61.44 H new ATOM 0 HE ARG A 7 -9.369 -7.830 -1.237 1.00 43.11 H new ATOM 0 HH11 ARG A 7 -12.120 -5.618 -1.217 1.00 61.23 H new ATOM 0 HH12 ARG A 7 -12.926 -6.423 -2.568 1.00 61.23 H new ATOM 0 HH21 ARG A 7 -10.410 -8.860 -2.970 1.00 63.13 H new ATOM 0 HH22 ARG A 7 -11.961 -8.252 -3.556 1.00 63.13 H new ATOM 101 N THR A 8 -3.916 -5.639 -0.457 1.00 51.14 N ATOM 102 CA THR A 8 -2.708 -6.445 -0.573 1.00 62.43 C ATOM 103 C THR A 8 -2.264 -6.969 0.788 1.00 64.24 C ATOM 104 O THR A 8 -2.824 -6.598 1.819 1.00 3.12 O ATOM 105 CB THR A 8 -1.554 -5.642 -1.203 1.00 12.11 C ATOM 106 OG1 THR A 8 -0.455 -6.511 -1.498 1.00 33.33 O ATOM 107 CG2 THR A 8 -1.094 -4.533 -0.268 1.00 62.33 C ATOM 0 H THR A 8 -3.775 -4.642 -0.621 1.00 51.14 H new ATOM 0 HA THR A 8 -2.951 -7.286 -1.222 1.00 62.43 H new ATOM 0 HB THR A 8 -1.917 -5.191 -2.127 1.00 12.11 H new ATOM 0 HG1 THR A 8 0.273 -5.993 -1.899 1.00 33.33 H new ATOM 0 HG21 THR A 8 -0.279 -3.979 -0.734 1.00 62.33 H new ATOM 0 HG22 THR A 8 -1.925 -3.856 -0.069 1.00 62.33 H new ATOM 0 HG23 THR A 8 -0.748 -4.968 0.670 1.00 62.33 H new ATOM 115 N ASP A 9 -1.254 -7.833 0.783 1.00 12.21 N ATOM 116 CA ASP A 9 -0.733 -8.406 2.019 1.00 74.55 C ATOM 117 C ASP A 9 -1.844 -9.086 2.813 1.00 74.33 C ATOM 118 O ASP A 9 -2.359 -8.529 3.783 1.00 10.11 O ATOM 119 CB ASP A 9 -0.071 -7.322 2.870 1.00 70.20 C ATOM 120 CG ASP A 9 0.987 -7.882 3.800 1.00 65.23 C ATOM 121 OD1 ASP A 9 0.845 -9.046 4.229 1.00 32.50 O ATOM 122 OD2 ASP A 9 1.959 -7.157 4.097 1.00 0.43 O ATOM 0 H ASP A 9 -0.780 -8.152 -0.062 1.00 12.21 H new ATOM 0 HA ASP A 9 0.013 -9.156 1.756 1.00 74.55 H new ATOM 0 HB2 ASP A 9 0.382 -6.577 2.216 1.00 70.20 H new ATOM 0 HB3 ASP A 9 -0.833 -6.810 3.458 1.00 70.20 H new ATOM 127 N LEU A 10 -2.211 -10.293 2.394 1.00 4.31 N ATOM 128 CA LEU A 10 -3.262 -11.049 3.066 1.00 61.15 C ATOM 129 C LEU A 10 -2.734 -12.390 3.565 1.00 62.24 C ATOM 130 O LEU A 10 -1.538 -12.667 3.484 1.00 2.34 O ATOM 131 CB LEU A 10 -4.441 -11.273 2.117 1.00 31.33 C ATOM 132 CG LEU A 10 -5.782 -10.690 2.564 1.00 32.45 C ATOM 133 CD1 LEU A 10 -6.479 -10.002 1.402 1.00 52.54 C ATOM 134 CD2 LEU A 10 -6.668 -11.780 3.150 1.00 15.02 C ATOM 0 H LEU A 10 -1.796 -10.768 1.593 1.00 4.31 H new ATOM 0 HA LEU A 10 -3.600 -10.470 3.926 1.00 61.15 H new ATOM 0 HB2 LEU A 10 -4.187 -10.846 1.147 1.00 31.33 H new ATOM 0 HB3 LEU A 10 -4.565 -12.346 1.970 1.00 31.33 H new ATOM 0 HG LEU A 10 -5.593 -9.947 3.339 1.00 32.45 H new ATOM 0 HD11 LEU A 10 -7.432 -9.593 1.739 1.00 52.54 H new ATOM 0 HD12 LEU A 10 -5.850 -9.194 1.027 1.00 52.54 H new ATOM 0 HD13 LEU A 10 -6.656 -10.724 0.605 1.00 52.54 H new ATOM 0 HD21 LEU A 10 -7.618 -11.347 3.463 1.00 15.02 H new ATOM 0 HD22 LEU A 10 -6.849 -12.546 2.396 1.00 15.02 H new ATOM 0 HD23 LEU A 10 -6.172 -12.228 4.011 1.00 15.02 H new ATOM 146 N GLY A 11 -3.635 -13.221 4.079 1.00 75.44 N ATOM 147 CA GLY A 11 -3.242 -14.525 4.581 1.00 4.31 C ATOM 148 C GLY A 11 -2.322 -15.261 3.626 1.00 15.44 C ATOM 149 O GLY A 11 -1.100 -15.135 3.707 1.00 11.44 O ATOM 0 H GLY A 11 -4.631 -13.015 4.157 1.00 75.44 H new ATOM 0 HA2 GLY A 11 -2.742 -14.405 5.542 1.00 4.31 H new ATOM 0 HA3 GLY A 11 -4.134 -15.127 4.758 1.00 4.31 H new ATOM 153 N THR A 12 -2.911 -16.034 2.719 1.00 44.22 N ATOM 154 CA THR A 12 -2.137 -16.795 1.747 1.00 62.34 C ATOM 155 C THR A 12 -1.358 -15.871 0.818 1.00 53.42 C ATOM 156 O THR A 12 -0.224 -16.166 0.439 1.00 1.52 O ATOM 157 CB THR A 12 -3.042 -17.710 0.901 1.00 72.44 C ATOM 158 OG1 THR A 12 -4.406 -17.289 1.012 1.00 11.13 O ATOM 159 CG2 THR A 12 -2.916 -19.159 1.347 1.00 24.20 C ATOM 0 H THR A 12 -3.921 -16.149 2.638 1.00 44.22 H new ATOM 0 HA THR A 12 -1.437 -17.410 2.313 1.00 62.34 H new ATOM 0 HB THR A 12 -2.723 -17.637 -0.139 1.00 72.44 H new ATOM 0 HG1 THR A 12 -4.974 -17.875 0.470 1.00 11.13 H new ATOM 0 HG21 THR A 12 -3.564 -19.786 0.735 1.00 24.20 H new ATOM 0 HG22 THR A 12 -1.882 -19.486 1.233 1.00 24.20 H new ATOM 0 HG23 THR A 12 -3.211 -19.245 2.393 1.00 24.20 H new ATOM 167 N LEU A 13 -1.973 -14.751 0.454 1.00 14.21 N ATOM 168 CA LEU A 13 -1.337 -13.781 -0.431 1.00 30.12 C ATOM 169 C LEU A 13 -0.074 -13.209 0.206 1.00 35.20 C ATOM 170 O LEU A 13 0.755 -12.600 -0.472 1.00 34.44 O ATOM 171 CB LEU A 13 -2.311 -12.650 -0.765 1.00 0.23 C ATOM 172 CG LEU A 13 -1.775 -11.552 -1.685 1.00 31.42 C ATOM 173 CD1 LEU A 13 -1.073 -10.473 -0.876 1.00 20.04 C ATOM 174 CD2 LEU A 13 -0.832 -12.141 -2.724 1.00 22.12 C ATOM 0 H LEU A 13 -2.912 -14.492 0.758 1.00 14.21 H new ATOM 0 HA LEU A 13 -1.057 -14.294 -1.351 1.00 30.12 H new ATOM 0 HB2 LEU A 13 -3.196 -13.085 -1.229 1.00 0.23 H new ATOM 0 HB3 LEU A 13 -2.634 -12.189 0.168 1.00 0.23 H new ATOM 0 HG LEU A 13 -2.618 -11.096 -2.205 1.00 31.42 H new ATOM 0 HD11 LEU A 13 -0.698 -9.701 -1.548 1.00 20.04 H new ATOM 0 HD12 LEU A 13 -1.777 -10.031 -0.171 1.00 20.04 H new ATOM 0 HD13 LEU A 13 -0.240 -10.913 -0.328 1.00 20.04 H new ATOM 0 HD21 LEU A 13 -0.460 -11.346 -3.370 1.00 22.12 H new ATOM 0 HD22 LEU A 13 0.007 -12.623 -2.222 1.00 22.12 H new ATOM 0 HD23 LEU A 13 -1.367 -12.877 -3.325 1.00 22.12 H new ATOM 186 N LEU A 14 0.067 -13.411 1.511 1.00 14.45 N ATOM 187 CA LEU A 14 1.230 -12.917 2.240 1.00 12.05 C ATOM 188 C LEU A 14 2.510 -13.152 1.446 1.00 44.44 C ATOM 189 O LEU A 14 3.432 -12.336 1.478 1.00 11.30 O ATOM 190 CB LEU A 14 1.330 -13.602 3.604 1.00 31.15 C ATOM 191 CG LEU A 14 2.558 -13.249 4.444 1.00 12.15 C ATOM 192 CD1 LEU A 14 2.231 -12.134 5.425 1.00 13.24 C ATOM 193 CD2 LEU A 14 3.071 -14.477 5.182 1.00 34.21 C ATOM 0 H LEU A 14 -0.609 -13.913 2.086 1.00 14.45 H new ATOM 0 HA LEU A 14 1.107 -11.844 2.387 1.00 12.05 H new ATOM 0 HB2 LEU A 14 0.438 -13.354 4.179 1.00 31.15 H new ATOM 0 HB3 LEU A 14 1.319 -14.681 3.448 1.00 31.15 H new ATOM 0 HG LEU A 14 3.343 -12.898 3.774 1.00 12.15 H new ATOM 0 HD11 LEU A 14 3.117 -11.896 6.014 1.00 13.24 H new ATOM 0 HD12 LEU A 14 1.912 -11.248 4.876 1.00 13.24 H new ATOM 0 HD13 LEU A 14 1.430 -12.457 6.089 1.00 13.24 H new ATOM 0 HD21 LEU A 14 3.945 -14.207 5.774 1.00 34.21 H new ATOM 0 HD22 LEU A 14 2.290 -14.858 5.840 1.00 34.21 H new ATOM 0 HD23 LEU A 14 3.346 -15.247 4.461 1.00 34.21 H new ATOM 205 N PHE A 15 2.560 -14.271 0.731 1.00 42.33 N ATOM 206 CA PHE A 15 3.727 -14.612 -0.074 1.00 63.41 C ATOM 207 C PHE A 15 3.378 -15.670 -1.117 1.00 21.32 C ATOM 208 O PHE A 15 2.233 -16.114 -1.207 1.00 23.10 O ATOM 209 CB PHE A 15 4.861 -15.117 0.821 1.00 34.34 C ATOM 210 CG PHE A 15 5.539 -14.028 1.602 1.00 54.30 C ATOM 211 CD1 PHE A 15 6.194 -12.995 0.950 1.00 31.42 C ATOM 212 CD2 PHE A 15 5.520 -14.036 2.987 1.00 1.53 C ATOM 213 CE1 PHE A 15 6.819 -11.992 1.666 1.00 21.22 C ATOM 214 CE2 PHE A 15 6.143 -13.035 3.709 1.00 42.42 C ATOM 215 CZ PHE A 15 6.793 -12.011 3.047 1.00 33.11 C ATOM 0 H PHE A 15 1.806 -14.957 0.693 1.00 42.33 H new ATOM 0 HA PHE A 15 4.056 -13.711 -0.592 1.00 63.41 H new ATOM 0 HB2 PHE A 15 4.463 -15.857 1.515 1.00 34.34 H new ATOM 0 HB3 PHE A 15 5.602 -15.625 0.203 1.00 34.34 H new ATOM 0 HD1 PHE A 15 6.216 -12.974 -0.130 1.00 31.42 H new ATOM 0 HD2 PHE A 15 5.012 -14.834 3.509 1.00 1.53 H new ATOM 0 HE1 PHE A 15 7.328 -11.194 1.146 1.00 21.22 H new ATOM 0 HE2 PHE A 15 6.122 -13.053 4.789 1.00 42.42 H new ATOM 0 HZ PHE A 15 7.280 -11.227 3.608 1.00 33.11 H new ATOM 225 N ARG A 16 4.373 -16.069 -1.903 1.00 10.14 N ATOM 226 CA ARG A 16 4.172 -17.073 -2.940 1.00 54.14 C ATOM 227 C ARG A 16 2.927 -16.760 -3.765 1.00 54.03 C ATOM 228 O ARG A 16 2.311 -17.656 -4.344 1.00 13.40 O ATOM 229 CB ARG A 16 4.047 -18.464 -2.317 1.00 34.15 C ATOM 230 CG ARG A 16 4.020 -19.589 -3.338 1.00 33.41 C ATOM 231 CD ARG A 16 2.777 -20.453 -3.183 1.00 43.41 C ATOM 232 NE ARG A 16 2.326 -20.997 -4.461 1.00 43.11 N ATOM 233 CZ ARG A 16 2.904 -22.030 -5.065 1.00 11.51 C ATOM 234 NH1 ARG A 16 3.949 -22.627 -4.509 1.00 43.45 N ATOM 235 NH2 ARG A 16 2.436 -22.467 -6.227 1.00 35.23 N ATOM 0 H ARG A 16 5.326 -15.712 -1.841 1.00 10.14 H new ATOM 0 HA ARG A 16 5.039 -17.055 -3.600 1.00 54.14 H new ATOM 0 HB2 ARG A 16 4.882 -18.624 -1.635 1.00 34.15 H new ATOM 0 HB3 ARG A 16 3.136 -18.505 -1.720 1.00 34.15 H new ATOM 0 HG2 ARG A 16 4.050 -19.170 -4.344 1.00 33.41 H new ATOM 0 HG3 ARG A 16 4.911 -20.207 -3.224 1.00 33.41 H new ATOM 0 HD2 ARG A 16 2.988 -21.272 -2.495 1.00 43.41 H new ATOM 0 HD3 ARG A 16 1.977 -19.861 -2.738 1.00 43.41 H new ATOM 0 HE ARG A 16 1.524 -20.560 -4.915 1.00 43.11 H new ATOM 0 HH11 ARG A 16 4.311 -22.294 -3.616 1.00 43.45 H new ATOM 0 HH12 ARG A 16 4.391 -23.420 -4.975 1.00 43.45 H new ATOM 0 HH21 ARG A 16 1.632 -22.010 -6.657 1.00 35.23 H new ATOM 0 HH22 ARG A 16 2.880 -23.260 -6.690 1.00 35.23 H new ATOM 249 N CYS A 17 2.561 -15.483 -3.814 1.00 61.33 N ATOM 250 CA CYS A 17 1.390 -15.051 -4.567 1.00 33.13 C ATOM 251 C CYS A 17 0.870 -16.176 -5.457 1.00 53.13 C ATOM 252 O CYS A 17 1.479 -16.508 -6.474 1.00 71.51 O ATOM 253 CB CYS A 17 1.728 -13.826 -5.419 1.00 23.32 C ATOM 254 SG CYS A 17 3.221 -14.024 -6.444 1.00 51.34 S ATOM 0 H CYS A 17 3.059 -14.729 -3.341 1.00 61.33 H new ATOM 0 HA CYS A 17 0.609 -14.785 -3.855 1.00 33.13 H new ATOM 0 HB2 CYS A 17 0.881 -13.603 -6.068 1.00 23.32 H new ATOM 0 HB3 CYS A 17 1.862 -12.966 -4.763 1.00 23.32 H new ATOM 259 N ARG A 18 -0.260 -16.757 -5.068 1.00 31.34 N ATOM 260 CA ARG A 18 -0.862 -17.845 -5.829 1.00 62.04 C ATOM 261 C ARG A 18 -1.234 -17.383 -7.235 1.00 63.34 C ATOM 262 O ARG A 18 -1.468 -18.200 -8.126 1.00 71.30 O ATOM 263 CB ARG A 18 -2.104 -18.374 -5.110 1.00 23.14 C ATOM 264 CG ARG A 18 -2.751 -17.357 -4.184 1.00 42.00 C ATOM 265 CD ARG A 18 -2.276 -17.528 -2.750 1.00 2.35 C ATOM 266 NE ARG A 18 -2.238 -18.932 -2.349 1.00 43.40 N ATOM 267 CZ ARG A 18 -1.402 -19.413 -1.436 1.00 1.35 C ATOM 268 NH1 ARG A 18 -0.540 -18.607 -0.831 1.00 0.11 N ATOM 269 NH2 ARG A 18 -1.428 -20.703 -1.125 1.00 3.52 N ATOM 0 H ARG A 18 -0.777 -16.492 -4.230 1.00 31.34 H new ATOM 0 HA ARG A 18 -0.129 -18.647 -5.910 1.00 62.04 H new ATOM 0 HB2 ARG A 18 -2.835 -18.693 -5.853 1.00 23.14 H new ATOM 0 HB3 ARG A 18 -1.831 -19.257 -4.532 1.00 23.14 H new ATOM 0 HG2 ARG A 18 -2.517 -16.350 -4.528 1.00 42.00 H new ATOM 0 HG3 ARG A 18 -3.835 -17.464 -4.225 1.00 42.00 H new ATOM 0 HD2 ARG A 18 -1.282 -17.094 -2.643 1.00 2.35 H new ATOM 0 HD3 ARG A 18 -2.938 -16.978 -2.081 1.00 2.35 H new ATOM 0 HE ARG A 18 -2.889 -19.578 -2.795 1.00 43.40 H new ATOM 0 HH11 ARG A 18 -0.518 -17.615 -1.066 1.00 0.11 H new ATOM 0 HH12 ARG A 18 0.101 -18.979 -0.130 1.00 0.11 H new ATOM 0 HH21 ARG A 18 -2.090 -21.326 -1.587 1.00 3.52 H new ATOM 0 HH22 ARG A 18 -0.786 -21.072 -0.424 1.00 3.52 H new ATOM 283 N ARG A 19 -1.286 -16.069 -7.427 1.00 31.24 N ATOM 284 CA ARG A 19 -1.631 -15.499 -8.723 1.00 51.12 C ATOM 285 C ARG A 19 -1.933 -14.008 -8.599 1.00 32.44 C ATOM 286 O ARG A 19 -2.425 -13.549 -7.568 1.00 0.41 O ATOM 287 CB ARG A 19 -2.837 -16.227 -9.320 1.00 14.45 C ATOM 288 CG ARG A 19 -3.349 -15.603 -10.608 1.00 21.30 C ATOM 289 CD ARG A 19 -3.689 -16.664 -11.643 1.00 43.13 C ATOM 290 NE ARG A 19 -4.689 -17.608 -11.152 1.00 52.31 N ATOM 291 CZ ARG A 19 -4.908 -18.798 -11.700 1.00 12.22 C ATOM 292 NH1 ARG A 19 -4.201 -19.188 -12.751 1.00 44.11 N ATOM 293 NH2 ARG A 19 -5.836 -19.601 -11.196 1.00 14.14 N ATOM 0 H ARG A 19 -1.093 -15.379 -6.701 1.00 31.24 H new ATOM 0 HA ARG A 19 -0.775 -15.625 -9.386 1.00 51.12 H new ATOM 0 HB2 ARG A 19 -2.565 -17.265 -9.512 1.00 14.45 H new ATOM 0 HB3 ARG A 19 -3.643 -16.239 -8.586 1.00 14.45 H new ATOM 0 HG2 ARG A 19 -4.234 -15.003 -10.396 1.00 21.30 H new ATOM 0 HG3 ARG A 19 -2.595 -14.928 -11.012 1.00 21.30 H new ATOM 0 HD2 ARG A 19 -4.059 -16.182 -12.548 1.00 43.13 H new ATOM 0 HD3 ARG A 19 -2.784 -17.205 -11.918 1.00 43.13 H new ATOM 0 HE ARG A 19 -5.250 -17.339 -10.344 1.00 52.31 H new ATOM 0 HH11 ARG A 19 -3.486 -18.574 -13.141 1.00 44.11 H new ATOM 0 HH12 ARG A 19 -4.372 -20.102 -13.170 1.00 44.11 H new ATOM 0 HH21 ARG A 19 -6.382 -19.305 -10.387 1.00 14.14 H new ATOM 0 HH22 ARG A 19 -6.003 -20.515 -11.618 1.00 14.14 H new ATOM 307 N ASP A 20 -1.635 -13.260 -9.655 1.00 11.55 N ATOM 308 CA ASP A 20 -1.875 -11.821 -9.664 1.00 31.10 C ATOM 309 C ASP A 20 -3.281 -11.502 -9.167 1.00 14.52 C ATOM 310 O ASP A 20 -3.548 -10.395 -8.697 1.00 71.33 O ATOM 311 CB ASP A 20 -1.679 -11.259 -11.073 1.00 22.02 C ATOM 312 CG ASP A 20 -0.404 -11.759 -11.723 1.00 5.51 C ATOM 313 OD1 ASP A 20 0.681 -11.245 -11.376 1.00 14.44 O ATOM 314 OD2 ASP A 20 -0.489 -12.664 -12.578 1.00 55.14 O ATOM 0 H ASP A 20 -1.227 -13.625 -10.516 1.00 11.55 H new ATOM 0 HA ASP A 20 -1.156 -11.353 -8.991 1.00 31.10 H new ATOM 0 HB2 ASP A 20 -2.532 -11.535 -11.693 1.00 22.02 H new ATOM 0 HB3 ASP A 20 -1.657 -10.170 -11.027 1.00 22.02 H new ATOM 319 N SER A 21 -4.178 -12.477 -9.274 1.00 64.33 N ATOM 320 CA SER A 21 -5.558 -12.298 -8.840 1.00 72.42 C ATOM 321 C SER A 21 -5.617 -11.885 -7.373 1.00 10.41 C ATOM 322 O SER A 21 -6.559 -11.220 -6.941 1.00 51.23 O ATOM 323 CB SER A 21 -6.352 -13.589 -9.050 1.00 73.11 C ATOM 324 OG SER A 21 -6.853 -13.671 -10.373 1.00 44.44 O ATOM 0 H SER A 21 -3.973 -13.400 -9.658 1.00 64.33 H new ATOM 0 HA SER A 21 -6.002 -11.504 -9.441 1.00 72.42 H new ATOM 0 HB2 SER A 21 -5.714 -14.449 -8.846 1.00 73.11 H new ATOM 0 HB3 SER A 21 -7.179 -13.630 -8.341 1.00 73.11 H new ATOM 0 HG SER A 21 -7.355 -14.506 -10.482 1.00 44.44 H new ATOM 330 N ASP A 22 -4.604 -12.283 -6.612 1.00 1.24 N ATOM 331 CA ASP A 22 -4.538 -11.953 -5.193 1.00 33.35 C ATOM 332 C ASP A 22 -4.033 -10.529 -4.988 1.00 42.53 C ATOM 333 O ASP A 22 -3.847 -10.080 -3.856 1.00 74.44 O ATOM 334 CB ASP A 22 -3.629 -12.940 -4.459 1.00 64.44 C ATOM 335 CG ASP A 22 -2.270 -13.076 -5.119 1.00 54.31 C ATOM 336 OD1 ASP A 22 -1.755 -12.059 -5.630 1.00 63.42 O ATOM 337 OD2 ASP A 22 -1.723 -14.198 -5.124 1.00 4.35 O ATOM 0 H ASP A 22 -3.817 -12.835 -6.954 1.00 1.24 H new ATOM 0 HA ASP A 22 -5.545 -12.024 -4.783 1.00 33.35 H new ATOM 0 HB2 ASP A 22 -3.498 -12.611 -3.428 1.00 64.44 H new ATOM 0 HB3 ASP A 22 -4.112 -13.917 -4.423 1.00 64.44 H new ATOM 342 N CYS A 23 -3.810 -9.821 -6.091 1.00 74.31 N ATOM 343 CA CYS A 23 -3.325 -8.448 -6.034 1.00 42.14 C ATOM 344 C CYS A 23 -4.407 -7.469 -6.482 1.00 62.41 C ATOM 345 O CYS A 23 -4.669 -7.297 -7.673 1.00 4.13 O ATOM 346 CB CYS A 23 -2.082 -8.288 -6.912 1.00 41.32 C ATOM 347 SG CYS A 23 -0.538 -8.040 -5.977 1.00 52.02 S ATOM 0 H CYS A 23 -3.958 -10.177 -7.035 1.00 74.31 H new ATOM 0 HA CYS A 23 -3.063 -8.224 -5.000 1.00 42.14 H new ATOM 0 HB2 CYS A 23 -1.976 -9.174 -7.539 1.00 41.32 H new ATOM 0 HB3 CYS A 23 -2.229 -7.440 -7.581 1.00 41.32 H new ATOM 0 HG CYS A 23 -0.775 -8.171 -4.706 1.00 52.02 H new ATOM 352 N PRO A 24 -5.051 -6.813 -5.506 1.00 50.41 N ATOM 353 CA PRO A 24 -6.114 -5.840 -5.775 1.00 12.23 C ATOM 354 C PRO A 24 -5.583 -4.563 -6.417 1.00 61.12 C ATOM 355 O PRO A 24 -6.064 -4.138 -7.467 1.00 11.04 O ATOM 356 CB PRO A 24 -6.682 -5.543 -4.385 1.00 14.53 C ATOM 357 CG PRO A 24 -5.563 -5.836 -3.447 1.00 45.21 C ATOM 358 CD PRO A 24 -4.791 -6.969 -4.065 1.00 42.22 C ATOM 0 HA PRO A 24 -6.851 -6.226 -6.479 1.00 12.23 H new ATOM 0 HB2 PRO A 24 -7.005 -4.505 -4.303 1.00 14.53 H new ATOM 0 HB3 PRO A 24 -7.551 -6.166 -4.171 1.00 14.53 H new ATOM 0 HG2 PRO A 24 -4.929 -4.960 -3.311 1.00 45.21 H new ATOM 0 HG3 PRO A 24 -5.941 -6.112 -2.463 1.00 45.21 H new ATOM 0 HD2 PRO A 24 -3.727 -6.901 -3.839 1.00 42.22 H new ATOM 0 HD3 PRO A 24 -5.133 -7.936 -3.697 1.00 42.22 H new ATOM 366 N GLY A 25 -4.587 -3.955 -5.780 1.00 25.40 N ATOM 367 CA GLY A 25 -4.006 -2.733 -6.305 1.00 33.21 C ATOM 368 C GLY A 25 -3.116 -2.983 -7.506 1.00 73.22 C ATOM 369 O GLY A 25 -3.080 -4.091 -8.041 1.00 35.14 O ATOM 0 H GLY A 25 -4.172 -4.287 -4.909 1.00 25.40 H new ATOM 0 HA2 GLY A 25 -4.805 -2.046 -6.585 1.00 33.21 H new ATOM 0 HA3 GLY A 25 -3.426 -2.245 -5.522 1.00 33.21 H new ATOM 373 N ALA A 26 -2.397 -1.950 -7.933 1.00 71.30 N ATOM 374 CA ALA A 26 -1.503 -2.063 -9.079 1.00 20.44 C ATOM 375 C ALA A 26 -0.582 -3.271 -8.939 1.00 40.30 C ATOM 376 O ALA A 26 -0.358 -4.008 -9.900 1.00 20.05 O ATOM 377 CB ALA A 26 -0.686 -0.790 -9.238 1.00 52.33 C ATOM 0 H ALA A 26 -2.416 -1.025 -7.503 1.00 71.30 H new ATOM 0 HA ALA A 26 -2.112 -2.205 -9.972 1.00 20.44 H new ATOM 0 HB1 ALA A 26 -0.023 -0.888 -10.097 1.00 52.33 H new ATOM 0 HB2 ALA A 26 -1.356 0.056 -9.392 1.00 52.33 H new ATOM 0 HB3 ALA A 26 -0.093 -0.624 -8.339 1.00 52.33 H new ATOM 383 N CYS A 27 -0.050 -3.467 -7.737 1.00 64.25 N ATOM 384 CA CYS A 27 0.848 -4.584 -7.472 1.00 25.42 C ATOM 385 C CYS A 27 0.350 -5.857 -8.151 1.00 15.34 C ATOM 386 O CYS A 27 -0.839 -5.991 -8.444 1.00 1.31 O ATOM 387 CB CYS A 27 0.978 -4.814 -5.965 1.00 22.52 C ATOM 388 SG CYS A 27 -0.549 -4.484 -5.028 1.00 41.01 S ATOM 0 H CYS A 27 -0.225 -2.867 -6.931 1.00 64.25 H new ATOM 0 HA CYS A 27 1.827 -4.335 -7.881 1.00 25.42 H new ATOM 0 HB2 CYS A 27 1.283 -5.846 -5.791 1.00 22.52 H new ATOM 0 HB3 CYS A 27 1.774 -4.177 -5.578 1.00 22.52 H new ATOM 393 N ILE A 28 1.265 -6.787 -8.397 1.00 24.42 N ATOM 394 CA ILE A 28 0.918 -8.049 -9.039 1.00 43.24 C ATOM 395 C ILE A 28 1.848 -9.170 -8.588 1.00 2.12 C ATOM 396 O ILE A 28 2.922 -8.918 -8.040 1.00 33.13 O ATOM 397 CB ILE A 28 0.978 -7.934 -10.574 1.00 65.21 C ATOM 398 CG1 ILE A 28 2.285 -7.265 -11.007 1.00 32.15 C ATOM 399 CG2 ILE A 28 -0.220 -7.154 -11.094 1.00 62.43 C ATOM 400 CD1 ILE A 28 2.410 -7.095 -12.504 1.00 74.14 C ATOM 0 H ILE A 28 2.253 -6.691 -8.162 1.00 24.42 H new ATOM 0 HA ILE A 28 -0.103 -8.285 -8.739 1.00 43.24 H new ATOM 0 HB ILE A 28 0.947 -8.937 -11.000 1.00 65.21 H new ATOM 0 HG12 ILE A 28 2.358 -6.287 -10.531 1.00 32.15 H new ATOM 0 HG13 ILE A 28 3.125 -7.859 -10.646 1.00 32.15 H new ATOM 0 HG21 ILE A 28 -0.163 -7.081 -12.180 1.00 62.43 H new ATOM 0 HG22 ILE A 28 -1.139 -7.668 -10.812 1.00 62.43 H new ATOM 0 HG23 ILE A 28 -0.217 -6.153 -10.663 1.00 62.43 H new ATOM 0 HD11 ILE A 28 3.360 -6.615 -12.738 1.00 74.14 H new ATOM 0 HD12 ILE A 28 2.369 -8.072 -12.986 1.00 74.14 H new ATOM 0 HD13 ILE A 28 1.591 -6.476 -12.870 1.00 74.14 H new ATOM 412 N CYS A 29 1.430 -10.409 -8.823 1.00 52.01 N ATOM 413 CA CYS A 29 2.225 -11.570 -8.442 1.00 72.23 C ATOM 414 C CYS A 29 3.408 -11.753 -9.389 1.00 31.54 C ATOM 415 O CYS A 29 3.231 -11.921 -10.595 1.00 53.43 O ATOM 416 CB CYS A 29 1.357 -12.831 -8.443 1.00 3.52 C ATOM 417 SG CYS A 29 2.306 -14.386 -8.459 1.00 13.21 S ATOM 0 H CYS A 29 0.544 -10.635 -9.276 1.00 52.01 H new ATOM 0 HA CYS A 29 2.610 -11.402 -7.436 1.00 72.23 H new ATOM 0 HB2 CYS A 29 0.715 -12.818 -7.562 1.00 3.52 H new ATOM 0 HB3 CYS A 29 0.703 -12.808 -9.314 1.00 3.52 H new ATOM 422 N ARG A 30 4.614 -11.721 -8.832 1.00 22.02 N ATOM 423 CA ARG A 30 5.826 -11.882 -9.625 1.00 65.43 C ATOM 424 C ARG A 30 6.732 -12.953 -9.023 1.00 1.30 C ATOM 425 O ARG A 30 6.453 -13.484 -7.949 1.00 1.21 O ATOM 426 CB ARG A 30 6.581 -10.555 -9.719 1.00 53.22 C ATOM 427 CG ARG A 30 5.875 -9.403 -9.022 1.00 25.13 C ATOM 428 CD ARG A 30 6.586 -9.011 -7.736 1.00 25.31 C ATOM 429 NE ARG A 30 7.127 -7.656 -7.801 1.00 24.24 N ATOM 430 CZ ARG A 30 8.328 -7.367 -8.289 1.00 43.13 C ATOM 431 NH1 ARG A 30 9.109 -8.333 -8.754 1.00 11.32 N ATOM 432 NH2 ARG A 30 8.750 -6.109 -8.314 1.00 63.14 N ATOM 0 H ARG A 30 4.778 -11.585 -7.834 1.00 22.02 H new ATOM 0 HA ARG A 30 5.534 -12.198 -10.627 1.00 65.43 H new ATOM 0 HB2 ARG A 30 7.573 -10.679 -9.284 1.00 53.22 H new ATOM 0 HB3 ARG A 30 6.723 -10.301 -10.769 1.00 53.22 H new ATOM 0 HG2 ARG A 30 5.831 -8.544 -9.691 1.00 25.13 H new ATOM 0 HG3 ARG A 30 4.847 -9.687 -8.799 1.00 25.13 H new ATOM 0 HD2 ARG A 30 5.890 -9.084 -6.900 1.00 25.31 H new ATOM 0 HD3 ARG A 30 7.395 -9.715 -7.540 1.00 25.31 H new ATOM 0 HE ARG A 30 6.551 -6.890 -7.453 1.00 24.24 H new ATOM 0 HH11 ARG A 30 8.788 -9.301 -8.737 1.00 11.32 H new ATOM 0 HH12 ARG A 30 10.031 -8.108 -9.128 1.00 11.32 H new ATOM 0 HH21 ARG A 30 8.152 -5.363 -7.958 1.00 63.14 H new ATOM 0 HH22 ARG A 30 9.672 -5.888 -8.689 1.00 63.14 H new ATOM 446 N GLY A 31 7.818 -13.265 -9.724 1.00 4.45 N ATOM 447 CA GLY A 31 8.748 -14.270 -9.243 1.00 32.13 C ATOM 448 C GLY A 31 9.303 -13.938 -7.872 1.00 21.11 C ATOM 449 O GLY A 31 9.857 -14.802 -7.194 1.00 1.04 O ATOM 0 H GLY A 31 8.070 -12.840 -10.616 1.00 4.45 H new ATOM 0 HA2 GLY A 31 8.245 -15.236 -9.204 1.00 32.13 H new ATOM 0 HA3 GLY A 31 9.571 -14.367 -9.951 1.00 32.13 H new ATOM 453 N ASN A 32 9.156 -12.682 -7.464 1.00 12.21 N ATOM 454 CA ASN A 32 9.649 -12.237 -6.166 1.00 23.15 C ATOM 455 C ASN A 32 9.080 -13.099 -5.043 1.00 14.12 C ATOM 456 O ASN A 32 9.552 -13.051 -3.908 1.00 43.41 O ATOM 457 CB ASN A 32 9.284 -10.770 -5.933 1.00 15.30 C ATOM 458 CG ASN A 32 8.092 -10.610 -5.008 1.00 61.44 C ATOM 459 OD1 ASN A 32 6.961 -10.430 -5.460 1.00 62.44 O ATOM 460 ND2 ASN A 32 8.341 -10.676 -3.706 1.00 4.33 N ATOM 0 H ASN A 32 8.699 -11.954 -8.014 1.00 12.21 H new ATOM 0 HA ASN A 32 10.734 -12.339 -6.164 1.00 23.15 H new ATOM 0 HB2 ASN A 32 10.142 -10.248 -5.509 1.00 15.30 H new ATOM 0 HB3 ASN A 32 9.064 -10.297 -6.890 1.00 15.30 H new ATOM 0 HD21 ASN A 32 7.579 -10.576 -3.035 1.00 4.33 H new ATOM 0 HD22 ASN A 32 9.294 -10.827 -3.376 1.00 4.33 H new ATOM 467 N GLY A 33 8.060 -13.888 -5.369 1.00 23.12 N ATOM 468 CA GLY A 33 7.443 -14.750 -4.378 1.00 10.03 C ATOM 469 C GLY A 33 6.341 -14.051 -3.607 1.00 52.32 C ATOM 470 O GLY A 33 6.131 -14.323 -2.425 1.00 22.12 O ATOM 0 H GLY A 33 7.650 -13.945 -6.301 1.00 23.12 H new ATOM 0 HA2 GLY A 33 7.034 -15.631 -4.872 1.00 10.03 H new ATOM 0 HA3 GLY A 33 8.204 -15.100 -3.681 1.00 10.03 H new ATOM 474 N TYR A 34 5.636 -13.146 -4.277 1.00 15.13 N ATOM 475 CA TYR A 34 4.552 -12.402 -3.646 1.00 75.11 C ATOM 476 C TYR A 34 3.986 -11.352 -4.597 1.00 50.14 C ATOM 477 O TYR A 34 4.602 -11.018 -5.610 1.00 2.53 O ATOM 478 CB TYR A 34 5.044 -11.731 -2.363 1.00 22.32 C ATOM 479 CG TYR A 34 4.095 -10.685 -1.824 1.00 3.22 C ATOM 480 CD1 TYR A 34 3.018 -11.042 -1.022 1.00 43.20 C ATOM 481 CD2 TYR A 34 4.277 -9.338 -2.116 1.00 33.43 C ATOM 482 CE1 TYR A 34 2.149 -10.089 -0.528 1.00 54.02 C ATOM 483 CE2 TYR A 34 3.413 -8.378 -1.625 1.00 32.41 C ATOM 484 CZ TYR A 34 2.350 -8.759 -0.832 1.00 41.22 C ATOM 485 OH TYR A 34 1.487 -7.806 -0.341 1.00 32.40 O ATOM 0 H TYR A 34 5.796 -12.910 -5.256 1.00 15.13 H new ATOM 0 HA TYR A 34 3.759 -13.107 -3.398 1.00 75.11 H new ATOM 0 HB2 TYR A 34 5.201 -12.494 -1.601 1.00 22.32 H new ATOM 0 HB3 TYR A 34 6.012 -11.267 -2.554 1.00 22.32 H new ATOM 0 HD1 TYR A 34 2.858 -12.082 -0.781 1.00 43.20 H new ATOM 0 HD2 TYR A 34 5.108 -9.037 -2.737 1.00 33.43 H new ATOM 0 HE1 TYR A 34 1.316 -10.384 0.093 1.00 54.02 H new ATOM 0 HE2 TYR A 34 3.569 -7.336 -1.861 1.00 32.41 H new ATOM 0 HH TYR A 34 0.915 -7.478 -1.066 1.00 32.40 H new ATOM 495 N CYS A 35 2.808 -10.834 -4.264 1.00 63.41 N ATOM 496 CA CYS A 35 2.157 -9.822 -5.086 1.00 42.24 C ATOM 497 C CYS A 35 2.895 -8.489 -4.994 1.00 63.45 C ATOM 498 O CYS A 35 2.470 -7.580 -4.284 1.00 53.52 O ATOM 499 CB CYS A 35 0.701 -9.642 -4.653 1.00 1.33 C ATOM 500 SG CYS A 35 -0.137 -8.224 -5.432 1.00 70.53 S ATOM 0 H CYS A 35 2.285 -11.099 -3.430 1.00 63.41 H new ATOM 0 HA CYS A 35 2.182 -10.160 -6.122 1.00 42.24 H new ATOM 0 HB2 CYS A 35 0.148 -10.551 -4.889 1.00 1.33 H new ATOM 0 HB3 CYS A 35 0.668 -9.520 -3.570 1.00 1.33 H new ATOM 0 HG CYS A 35 -0.008 -8.300 -6.723 1.00 70.53 H new ATOM 505 N GLY A 36 4.005 -8.382 -5.719 1.00 70.53 N ATOM 506 CA GLY A 36 4.785 -7.159 -5.706 1.00 13.41 C ATOM 507 C GLY A 36 4.401 -6.214 -6.828 1.00 35.24 C ATOM 508 O GLY A 36 4.169 -6.644 -7.958 1.00 2.33 O ATOM 0 H GLY A 36 4.377 -9.121 -6.315 1.00 70.53 H new ATOM 0 HA2 GLY A 36 4.650 -6.656 -4.749 1.00 13.41 H new ATOM 0 HA3 GLY A 36 5.843 -7.406 -5.789 1.00 13.41 H new