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 -79:sc= -28! USER MOD Set 1.2: A 35 CYS SG : rot -179:sc= -20.7! USER MOD Set 2.1: A 8 THR OG1 : rot -91:sc= 1.14 USER MOD Set 2.2: A 34 TYR OH : rot -90:sc= 0.441 USER MOD Single : A 5 ASN : amide:sc= -1.93 K(o=-1.9,f=-5.9!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.035 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -5.88 K(o=-5.9,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.434 -0.795 -2.036 1.00 23.41 N ATOM 9 CA CYS A 2 -1.812 -1.020 -3.335 1.00 51.03 C ATOM 10 C CYS A 2 -2.627 -0.367 -4.448 1.00 62.22 C ATOM 11 O CYS A 2 -2.769 -0.926 -5.536 1.00 52.34 O ATOM 12 CB CYS A 2 -1.671 -2.519 -3.604 1.00 63.50 C ATOM 13 SG CYS A 2 0.009 -3.033 -4.086 1.00 23.41 S ATOM 0 HA CYS A 2 -0.821 -0.566 -3.319 1.00 51.03 H new ATOM 0 HB2 CYS A 2 -1.964 -3.067 -2.709 1.00 63.50 H new ATOM 0 HB3 CYS A 2 -2.367 -2.803 -4.394 1.00 63.50 H new ATOM 18 N ILE A 3 -3.159 0.818 -4.167 1.00 62.44 N ATOM 19 CA ILE A 3 -3.958 1.547 -5.144 1.00 63.35 C ATOM 20 C ILE A 3 -5.071 0.670 -5.708 1.00 40.33 C ATOM 21 O ILE A 3 -4.890 -0.008 -6.720 1.00 62.41 O ATOM 22 CB ILE A 3 -3.090 2.066 -6.306 1.00 71.33 C ATOM 23 CG1 ILE A 3 -1.973 2.966 -5.775 1.00 12.32 C ATOM 24 CG2 ILE A 3 -3.948 2.816 -7.314 1.00 72.42 C ATOM 25 CD1 ILE A 3 -1.012 3.434 -6.846 1.00 35.52 C ATOM 0 H ILE A 3 -3.051 1.293 -3.271 1.00 62.44 H new ATOM 0 HA ILE A 3 -4.398 2.397 -4.622 1.00 63.35 H new ATOM 0 HB ILE A 3 -2.635 1.213 -6.809 1.00 71.33 H new ATOM 0 HG12 ILE A 3 -2.418 3.836 -5.292 1.00 12.32 H new ATOM 0 HG13 ILE A 3 -1.416 2.426 -5.009 1.00 12.32 H new ATOM 0 HG21 ILE A 3 -3.320 3.177 -8.129 1.00 72.42 H new ATOM 0 HG22 ILE A 3 -4.711 2.147 -7.712 1.00 72.42 H new ATOM 0 HG23 ILE A 3 -4.428 3.663 -6.824 1.00 72.42 H new ATOM 0 HD11 ILE A 3 -0.247 4.067 -6.397 1.00 35.52 H new ATOM 0 HD12 ILE A 3 -0.539 2.570 -7.313 1.00 35.52 H new ATOM 0 HD13 ILE A 3 -1.556 4.002 -7.600 1.00 35.52 H new ATOM 37 N LEU A 4 -6.224 0.691 -5.048 1.00 63.44 N ATOM 38 CA LEU A 4 -7.369 -0.101 -5.484 1.00 41.14 C ATOM 39 C LEU A 4 -7.050 -1.592 -5.437 1.00 14.24 C ATOM 40 O LEU A 4 -6.374 -2.120 -6.318 1.00 24.45 O ATOM 41 CB LEU A 4 -7.780 0.299 -6.902 1.00 52.15 C ATOM 42 CG LEU A 4 -9.180 0.895 -7.052 1.00 52.33 C ATOM 43 CD1 LEU A 4 -9.178 2.367 -6.669 1.00 24.03 C ATOM 44 CD2 LEU A 4 -9.688 0.714 -8.476 1.00 5.15 C ATOM 0 H LEU A 4 -6.391 1.247 -4.210 1.00 63.44 H new ATOM 0 HA LEU A 4 -8.196 0.096 -4.802 1.00 41.14 H new ATOM 0 HB2 LEU A 4 -7.057 1.023 -7.278 1.00 52.15 H new ATOM 0 HB3 LEU A 4 -7.711 -0.582 -7.541 1.00 52.15 H new ATOM 0 HG LEU A 4 -9.853 0.366 -6.377 1.00 52.33 H new ATOM 0 HD11 LEU A 4 -10.183 2.774 -6.782 1.00 24.03 H new ATOM 0 HD12 LEU A 4 -8.858 2.473 -5.632 1.00 24.03 H new ATOM 0 HD13 LEU A 4 -8.491 2.911 -7.318 1.00 24.03 H new ATOM 0 HD21 LEU A 4 -10.686 1.144 -8.564 1.00 5.15 H new ATOM 0 HD22 LEU A 4 -9.014 1.217 -9.169 1.00 5.15 H new ATOM 0 HD23 LEU A 4 -9.729 -0.349 -8.715 1.00 5.15 H new ATOM 56 N ASN A 5 -7.545 -2.265 -4.403 1.00 0.55 N ATOM 57 CA ASN A 5 -7.314 -3.695 -4.241 1.00 34.53 C ATOM 58 C ASN A 5 -8.026 -4.224 -2.999 1.00 24.12 C ATOM 59 O ASN A 5 -8.544 -3.453 -2.192 1.00 24.31 O ATOM 60 CB ASN A 5 -5.815 -3.984 -4.145 1.00 2.10 C ATOM 61 CG ASN A 5 -5.095 -3.007 -3.235 1.00 72.20 C ATOM 62 OD1 ASN A 5 -4.849 -1.860 -3.608 1.00 70.00 O ATOM 63 ND2 ASN A 5 -4.754 -3.459 -2.034 1.00 22.30 N ATOM 0 H ASN A 5 -8.108 -1.843 -3.665 1.00 0.55 H new ATOM 0 HA ASN A 5 -7.720 -4.204 -5.115 1.00 34.53 H new ATOM 0 HB2 ASN A 5 -5.666 -4.998 -3.775 1.00 2.10 H new ATOM 0 HB3 ASN A 5 -5.375 -3.941 -5.141 1.00 2.10 H new ATOM 0 HD21 ASN A 5 -4.268 -2.848 -1.378 1.00 22.30 H new ATOM 0 HD22 ASN A 5 -4.978 -4.418 -1.767 1.00 22.30 H new ATOM 70 N GLY A 6 -8.046 -5.546 -2.852 1.00 43.52 N ATOM 71 CA GLY A 6 -8.695 -6.155 -1.706 1.00 51.13 C ATOM 72 C GLY A 6 -7.750 -6.344 -0.537 1.00 3.44 C ATOM 73 O GLY A 6 -7.604 -7.452 -0.020 1.00 42.42 O ATOM 0 H GLY A 6 -7.624 -6.205 -3.506 1.00 43.52 H new ATOM 0 HA2 GLY A 6 -9.534 -5.533 -1.394 1.00 51.13 H new ATOM 0 HA3 GLY A 6 -9.106 -7.122 -1.997 1.00 51.13 H new ATOM 77 N ARG A 7 -7.105 -5.260 -0.118 1.00 45.54 N ATOM 78 CA ARG A 7 -6.166 -5.311 0.996 1.00 61.41 C ATOM 79 C ARG A 7 -4.956 -6.174 0.648 1.00 34.32 C ATOM 80 O ARG A 7 -4.958 -7.385 0.873 1.00 22.14 O ATOM 81 CB ARG A 7 -6.855 -5.861 2.246 1.00 13.21 C ATOM 82 CG ARG A 7 -6.218 -5.398 3.546 1.00 14.31 C ATOM 83 CD ARG A 7 -7.257 -4.845 4.509 1.00 11.14 C ATOM 84 NE ARG A 7 -6.665 -4.449 5.785 1.00 72.14 N ATOM 85 CZ ARG A 7 -6.211 -5.315 6.684 1.00 11.41 C ATOM 86 NH1 ARG A 7 -6.280 -6.618 6.449 1.00 12.42 N ATOM 87 NH2 ARG A 7 -5.686 -4.877 7.821 1.00 22.14 N ATOM 0 H ARG A 7 -7.216 -4.335 -0.534 1.00 45.54 H new ATOM 0 HA ARG A 7 -5.822 -4.296 1.195 1.00 61.41 H new ATOM 0 HB2 ARG A 7 -7.902 -5.558 2.236 1.00 13.21 H new ATOM 0 HB3 ARG A 7 -6.838 -6.950 2.211 1.00 13.21 H new ATOM 0 HG2 ARG A 7 -5.695 -6.232 4.013 1.00 14.31 H new ATOM 0 HG3 ARG A 7 -5.472 -4.632 3.334 1.00 14.31 H new ATOM 0 HD2 ARG A 7 -7.750 -3.985 4.056 1.00 11.14 H new ATOM 0 HD3 ARG A 7 -8.026 -5.598 4.684 1.00 11.14 H new ATOM 0 HE ARG A 7 -6.597 -3.454 5.997 1.00 72.14 H new ATOM 0 HH11 ARG A 7 -6.683 -6.958 5.576 1.00 12.42 H new ATOM 0 HH12 ARG A 7 -5.930 -7.280 7.141 1.00 12.42 H new ATOM 0 HH21 ARG A 7 -5.631 -3.875 8.005 1.00 22.14 H new ATOM 0 HH22 ARG A 7 -5.337 -5.542 8.511 1.00 22.14 H new ATOM 101 N THR A 8 -3.924 -5.543 0.097 1.00 31.02 N ATOM 102 CA THR A 8 -2.709 -6.252 -0.283 1.00 71.23 C ATOM 103 C THR A 8 -2.181 -7.097 0.871 1.00 53.13 C ATOM 104 O THR A 8 -2.649 -6.979 2.003 1.00 32.33 O ATOM 105 CB THR A 8 -1.607 -5.276 -0.736 1.00 11.11 C ATOM 106 OG1 THR A 8 -0.449 -6.005 -1.157 1.00 20.32 O ATOM 107 CG2 THR A 8 -1.232 -4.324 0.390 1.00 43.02 C ATOM 0 H THR A 8 -3.906 -4.542 -0.096 1.00 31.02 H new ATOM 0 HA THR A 8 -2.972 -6.904 -1.116 1.00 71.23 H new ATOM 0 HB THR A 8 -1.991 -4.692 -1.572 1.00 11.11 H new ATOM 0 HG1 THR A 8 0.156 -6.126 -0.396 1.00 20.32 H new ATOM 0 HG21 THR A 8 -0.452 -3.644 0.047 1.00 43.02 H new ATOM 0 HG22 THR A 8 -2.109 -3.749 0.688 1.00 43.02 H new ATOM 0 HG23 THR A 8 -0.866 -4.896 1.243 1.00 43.02 H new ATOM 115 N ASP A 9 -1.204 -7.948 0.576 1.00 14.44 N ATOM 116 CA ASP A 9 -0.611 -8.811 1.591 1.00 72.33 C ATOM 117 C ASP A 9 -1.689 -9.435 2.472 1.00 53.52 C ATOM 118 O ASP A 9 -1.933 -8.978 3.589 1.00 14.14 O ATOM 119 CB ASP A 9 0.374 -8.020 2.452 1.00 64.01 C ATOM 120 CG ASP A 9 0.355 -6.537 2.139 1.00 2.32 C ATOM 121 OD1 ASP A 9 -0.456 -5.812 2.752 1.00 30.01 O ATOM 122 OD2 ASP A 9 1.151 -6.101 1.281 1.00 51.42 O ATOM 0 H ASP A 9 -0.806 -8.059 -0.357 1.00 14.44 H new ATOM 0 HA ASP A 9 -0.075 -9.612 1.082 1.00 72.33 H new ATOM 0 HB2 ASP A 9 0.133 -8.169 3.505 1.00 64.01 H new ATOM 0 HB3 ASP A 9 1.381 -8.408 2.297 1.00 64.01 H new ATOM 127 N LEU A 10 -2.332 -10.479 1.961 1.00 14.24 N ATOM 128 CA LEU A 10 -3.386 -11.165 2.701 1.00 10.24 C ATOM 129 C LEU A 10 -3.171 -12.675 2.682 1.00 42.24 C ATOM 130 O LEU A 10 -3.044 -13.280 1.618 1.00 24.12 O ATOM 131 CB LEU A 10 -4.755 -10.826 2.110 1.00 14.41 C ATOM 132 CG LEU A 10 -5.966 -11.169 2.979 1.00 24.24 C ATOM 133 CD1 LEU A 10 -6.292 -10.019 3.919 1.00 4.21 C ATOM 134 CD2 LEU A 10 -7.168 -11.507 2.110 1.00 21.31 C ATOM 0 H LEU A 10 -2.142 -10.869 1.038 1.00 14.24 H new ATOM 0 HA LEU A 10 -3.349 -10.825 3.736 1.00 10.24 H new ATOM 0 HB2 LEU A 10 -4.780 -9.758 1.893 1.00 14.41 H new ATOM 0 HB3 LEU A 10 -4.857 -11.348 1.158 1.00 14.41 H new ATOM 0 HG LEU A 10 -5.720 -12.044 3.581 1.00 24.24 H new ATOM 0 HD11 LEU A 10 -7.156 -10.282 4.529 1.00 4.21 H new ATOM 0 HD12 LEU A 10 -5.437 -9.824 4.566 1.00 4.21 H new ATOM 0 HD13 LEU A 10 -6.517 -9.126 3.337 1.00 4.21 H new ATOM 0 HD21 LEU A 10 -8.020 -11.748 2.745 1.00 21.31 H new ATOM 0 HD22 LEU A 10 -7.415 -10.651 1.482 1.00 21.31 H new ATOM 0 HD23 LEU A 10 -6.932 -12.364 1.479 1.00 21.31 H new ATOM 146 N GLY A 11 -3.133 -13.278 3.866 1.00 11.21 N ATOM 147 CA GLY A 11 -2.935 -14.712 3.962 1.00 34.23 C ATOM 148 C GLY A 11 -2.399 -15.311 2.677 1.00 21.02 C ATOM 149 O GLY A 11 -1.188 -15.344 2.456 1.00 22.54 O ATOM 0 H GLY A 11 -3.236 -12.799 4.761 1.00 11.21 H new ATOM 0 HA2 GLY A 11 -2.242 -14.926 4.776 1.00 34.23 H new ATOM 0 HA3 GLY A 11 -3.881 -15.190 4.215 1.00 34.23 H new ATOM 153 N THR A 12 -3.302 -15.788 1.826 1.00 51.31 N ATOM 154 CA THR A 12 -2.913 -16.391 0.558 1.00 52.15 C ATOM 155 C THR A 12 -2.023 -15.452 -0.248 1.00 41.40 C ATOM 156 O THR A 12 -0.857 -15.753 -0.505 1.00 64.10 O ATOM 157 CB THR A 12 -4.145 -16.763 -0.289 1.00 33.55 C ATOM 158 OG1 THR A 12 -5.074 -15.674 -0.307 1.00 74.02 O ATOM 159 CG2 THR A 12 -4.825 -18.007 0.264 1.00 32.01 C ATOM 0 H THR A 12 -4.308 -15.768 1.992 1.00 51.31 H new ATOM 0 HA THR A 12 -2.358 -17.298 0.798 1.00 52.15 H new ATOM 0 HB THR A 12 -3.811 -16.971 -1.305 1.00 33.55 H new ATOM 0 HG1 THR A 12 -5.853 -15.918 -0.849 1.00 74.02 H new ATOM 0 HG21 THR A 12 -5.692 -18.251 -0.350 1.00 32.01 H new ATOM 0 HG22 THR A 12 -4.124 -18.842 0.250 1.00 32.01 H new ATOM 0 HG23 THR A 12 -5.147 -17.821 1.289 1.00 32.01 H new ATOM 167 N LEU A 13 -2.579 -14.312 -0.644 1.00 2.23 N ATOM 168 CA LEU A 13 -1.834 -13.327 -1.420 1.00 52.43 C ATOM 169 C LEU A 13 -0.646 -12.793 -0.627 1.00 10.33 C ATOM 170 O LEU A 13 0.277 -12.203 -1.191 1.00 32.31 O ATOM 171 CB LEU A 13 -2.750 -12.171 -1.828 1.00 72.40 C ATOM 172 CG LEU A 13 -2.088 -11.031 -2.602 1.00 13.21 C ATOM 173 CD1 LEU A 13 -1.428 -10.050 -1.646 1.00 11.42 C ATOM 174 CD2 LEU A 13 -1.072 -11.578 -3.593 1.00 64.31 C ATOM 0 H LEU A 13 -3.543 -14.047 -0.440 1.00 2.23 H new ATOM 0 HA LEU A 13 -1.457 -13.818 -2.317 1.00 52.43 H new ATOM 0 HB2 LEU A 13 -3.561 -12.573 -2.436 1.00 72.40 H new ATOM 0 HB3 LEU A 13 -3.202 -11.757 -0.927 1.00 72.40 H new ATOM 0 HG LEU A 13 -2.860 -10.500 -3.160 1.00 13.21 H new ATOM 0 HD11 LEU A 13 -0.962 -9.245 -2.215 1.00 11.42 H new ATOM 0 HD12 LEU A 13 -2.180 -9.633 -0.976 1.00 11.42 H new ATOM 0 HD13 LEU A 13 -0.668 -10.568 -1.061 1.00 11.42 H new ATOM 0 HD21 LEU A 13 -0.611 -10.752 -4.135 1.00 64.31 H new ATOM 0 HD22 LEU A 13 -0.303 -12.134 -3.056 1.00 64.31 H new ATOM 0 HD23 LEU A 13 -1.573 -12.240 -4.299 1.00 64.31 H new ATOM 186 N LEU A 14 -0.674 -13.004 0.684 1.00 21.44 N ATOM 187 CA LEU A 14 0.402 -12.547 1.556 1.00 2.45 C ATOM 188 C LEU A 14 1.765 -12.913 0.978 1.00 21.52 C ATOM 189 O LEU A 14 2.745 -12.191 1.164 1.00 72.31 O ATOM 190 CB LEU A 14 0.247 -13.153 2.952 1.00 24.41 C ATOM 191 CG LEU A 14 0.901 -12.379 4.097 1.00 23.00 C ATOM 192 CD1 LEU A 14 -0.123 -11.503 4.802 1.00 45.21 C ATOM 193 CD2 LEU A 14 1.556 -13.336 5.083 1.00 51.14 C ATOM 0 H LEU A 14 -1.430 -13.489 1.167 1.00 21.44 H new ATOM 0 HA LEU A 14 0.340 -11.461 1.630 1.00 2.45 H new ATOM 0 HB2 LEU A 14 -0.817 -13.251 3.168 1.00 24.41 H new ATOM 0 HB3 LEU A 14 0.663 -14.160 2.937 1.00 24.41 H new ATOM 0 HG LEU A 14 1.674 -11.735 3.679 1.00 23.00 H new ATOM 0 HD11 LEU A 14 0.360 -10.960 5.614 1.00 45.21 H new ATOM 0 HD12 LEU A 14 -0.545 -10.793 4.091 1.00 45.21 H new ATOM 0 HD13 LEU A 14 -0.919 -12.128 5.207 1.00 45.21 H new ATOM 0 HD21 LEU A 14 2.016 -12.767 5.891 1.00 51.14 H new ATOM 0 HD22 LEU A 14 0.802 -14.006 5.495 1.00 51.14 H new ATOM 0 HD23 LEU A 14 2.320 -13.921 4.570 1.00 51.14 H new ATOM 205 N PHE A 15 1.820 -14.040 0.275 1.00 51.43 N ATOM 206 CA PHE A 15 3.062 -14.502 -0.332 1.00 65.14 C ATOM 207 C PHE A 15 2.786 -15.546 -1.410 1.00 55.25 C ATOM 208 O PHE A 15 1.636 -15.912 -1.654 1.00 53.02 O ATOM 209 CB PHE A 15 3.989 -15.088 0.735 1.00 70.31 C ATOM 210 CG PHE A 15 4.674 -14.046 1.572 1.00 30.20 C ATOM 211 CD1 PHE A 15 5.478 -13.084 0.983 1.00 65.22 C ATOM 212 CD2 PHE A 15 4.513 -14.028 2.948 1.00 31.20 C ATOM 213 CE1 PHE A 15 6.110 -12.125 1.751 1.00 45.20 C ATOM 214 CE2 PHE A 15 5.142 -13.071 3.721 1.00 1.24 C ATOM 215 CZ PHE A 15 5.941 -12.117 3.122 1.00 61.32 C ATOM 0 H PHE A 15 1.019 -14.650 0.112 1.00 51.43 H new ATOM 0 HA PHE A 15 3.550 -13.645 -0.797 1.00 65.14 H new ATOM 0 HB2 PHE A 15 3.411 -15.744 1.386 1.00 70.31 H new ATOM 0 HB3 PHE A 15 4.744 -15.706 0.249 1.00 70.31 H new ATOM 0 HD1 PHE A 15 5.612 -13.084 -0.089 1.00 65.22 H new ATOM 0 HD2 PHE A 15 3.888 -14.771 3.422 1.00 31.20 H new ATOM 0 HE1 PHE A 15 6.736 -11.382 1.280 1.00 45.20 H new ATOM 0 HE2 PHE A 15 5.009 -13.069 4.793 1.00 1.24 H new ATOM 0 HZ PHE A 15 6.432 -11.367 3.724 1.00 61.32 H new ATOM 225 N ARG A 16 3.848 -16.020 -2.053 1.00 73.12 N ATOM 226 CA ARG A 16 3.720 -17.020 -3.106 1.00 51.05 C ATOM 227 C ARG A 16 2.619 -16.635 -4.091 1.00 4.01 C ATOM 228 O ARG A 16 2.032 -17.494 -4.749 1.00 43.04 O ATOM 229 CB ARG A 16 3.421 -18.393 -2.502 1.00 33.01 C ATOM 230 CG ARG A 16 3.457 -19.526 -3.515 1.00 52.51 C ATOM 231 CD ARG A 16 2.151 -20.305 -3.526 1.00 22.23 C ATOM 232 NE ARG A 16 2.361 -21.720 -3.821 1.00 21.13 N ATOM 233 CZ ARG A 16 2.859 -22.587 -2.946 1.00 74.20 C ATOM 234 NH1 ARG A 16 3.195 -22.186 -1.728 1.00 30.11 N ATOM 235 NH2 ARG A 16 3.020 -23.859 -3.289 1.00 51.20 N ATOM 0 H ARG A 16 4.807 -15.728 -1.863 1.00 73.12 H new ATOM 0 HA ARG A 16 4.666 -17.066 -3.645 1.00 51.05 H new ATOM 0 HB2 ARG A 16 4.145 -18.599 -1.714 1.00 33.01 H new ATOM 0 HB3 ARG A 16 2.437 -18.368 -2.033 1.00 33.01 H new ATOM 0 HG2 ARG A 16 3.649 -19.121 -4.509 1.00 52.51 H new ATOM 0 HG3 ARG A 16 4.282 -20.199 -3.280 1.00 52.51 H new ATOM 0 HD2 ARG A 16 1.661 -20.205 -2.557 1.00 22.23 H new ATOM 0 HD3 ARG A 16 1.479 -19.876 -4.269 1.00 22.23 H new ATOM 0 HE ARG A 16 2.112 -22.061 -4.749 1.00 21.13 H new ATOM 0 HH11 ARG A 16 3.071 -21.210 -1.460 1.00 30.11 H new ATOM 0 HH12 ARG A 16 3.577 -22.854 -1.058 1.00 30.11 H new ATOM 0 HH21 ARG A 16 2.761 -24.172 -4.225 1.00 51.20 H new ATOM 0 HH22 ARG A 16 3.402 -24.524 -2.617 1.00 51.20 H new ATOM 249 N CYS A 17 2.345 -15.338 -4.186 1.00 34.43 N ATOM 250 CA CYS A 17 1.315 -14.838 -5.088 1.00 74.52 C ATOM 251 C CYS A 17 0.833 -15.940 -6.028 1.00 65.20 C ATOM 252 O CYS A 17 1.523 -16.302 -6.982 1.00 11.52 O ATOM 253 CB CYS A 17 1.848 -13.657 -5.901 1.00 24.04 C ATOM 254 SG CYS A 17 3.414 -13.998 -6.768 1.00 54.10 S ATOM 0 H CYS A 17 2.822 -14.614 -3.649 1.00 34.43 H new ATOM 0 HA CYS A 17 0.471 -14.504 -4.485 1.00 74.52 H new ATOM 0 HB2 CYS A 17 1.096 -13.365 -6.634 1.00 24.04 H new ATOM 0 HB3 CYS A 17 1.992 -12.806 -5.235 1.00 24.04 H new ATOM 259 N ARG A 18 -0.354 -16.470 -5.751 1.00 42.55 N ATOM 260 CA ARG A 18 -0.927 -17.530 -6.571 1.00 70.31 C ATOM 261 C ARG A 18 -1.027 -17.096 -8.030 1.00 54.23 C ATOM 262 O ARG A 18 -1.148 -17.928 -8.929 1.00 65.33 O ATOM 263 CB ARG A 18 -2.311 -17.918 -6.047 1.00 0.42 C ATOM 264 CG ARG A 18 -3.049 -16.773 -5.372 1.00 1.01 C ATOM 265 CD ARG A 18 -2.935 -16.853 -3.858 1.00 13.24 C ATOM 266 NE ARG A 18 -3.195 -18.201 -3.360 1.00 11.15 N ATOM 267 CZ ARG A 18 -4.415 -18.699 -3.190 1.00 23.32 C ATOM 268 NH1 ARG A 18 -5.480 -17.965 -3.477 1.00 55.20 N ATOM 269 NH2 ARG A 18 -4.570 -19.935 -2.732 1.00 60.12 N ATOM 0 H ARG A 18 -0.937 -16.183 -4.965 1.00 42.55 H new ATOM 0 HA ARG A 18 -0.268 -18.396 -6.512 1.00 70.31 H new ATOM 0 HB2 ARG A 18 -2.913 -18.289 -6.876 1.00 0.42 H new ATOM 0 HB3 ARG A 18 -2.205 -18.739 -5.338 1.00 0.42 H new ATOM 0 HG2 ARG A 18 -2.643 -15.823 -5.719 1.00 1.01 H new ATOM 0 HG3 ARG A 18 -4.100 -16.796 -5.661 1.00 1.01 H new ATOM 0 HD2 ARG A 18 -1.937 -16.540 -3.553 1.00 13.24 H new ATOM 0 HD3 ARG A 18 -3.640 -16.157 -3.404 1.00 13.24 H new ATOM 0 HE ARG A 18 -2.396 -18.792 -3.130 1.00 11.15 H new ATOM 0 HH11 ARG A 18 -5.365 -17.015 -3.830 1.00 55.20 H new ATOM 0 HH12 ARG A 18 -6.415 -18.350 -3.345 1.00 55.20 H new ATOM 0 HH21 ARG A 18 -3.752 -20.503 -2.510 1.00 60.12 H new ATOM 0 HH22 ARG A 18 -5.507 -20.317 -2.602 1.00 60.12 H new ATOM 283 N ARG A 19 -0.978 -15.787 -8.257 1.00 61.35 N ATOM 284 CA ARG A 19 -1.065 -15.242 -9.607 1.00 31.31 C ATOM 285 C ARG A 19 -1.385 -13.751 -9.571 1.00 43.42 C ATOM 286 O ARG A 19 -1.968 -13.253 -8.608 1.00 22.54 O ATOM 287 CB ARG A 19 -2.134 -15.985 -10.412 1.00 4.44 C ATOM 288 CG ARG A 19 -3.412 -16.244 -9.632 1.00 54.02 C ATOM 289 CD ARG A 19 -4.610 -16.386 -10.558 1.00 71.43 C ATOM 290 NE ARG A 19 -4.700 -17.725 -11.134 1.00 72.45 N ATOM 291 CZ ARG A 19 -5.626 -18.085 -12.016 1.00 74.21 C ATOM 292 NH1 ARG A 19 -6.536 -17.210 -12.421 1.00 75.11 N ATOM 293 NH2 ARG A 19 -5.643 -19.323 -12.495 1.00 51.51 N ATOM 0 H ARG A 19 -0.879 -15.085 -7.524 1.00 61.35 H new ATOM 0 HA ARG A 19 -0.097 -15.377 -10.090 1.00 31.31 H new ATOM 0 HB2 ARG A 19 -2.374 -15.406 -11.304 1.00 4.44 H new ATOM 0 HB3 ARG A 19 -1.726 -16.937 -10.751 1.00 4.44 H new ATOM 0 HG2 ARG A 19 -3.300 -17.151 -9.038 1.00 54.02 H new ATOM 0 HG3 ARG A 19 -3.586 -15.425 -8.933 1.00 54.02 H new ATOM 0 HD2 ARG A 19 -5.524 -16.167 -10.005 1.00 71.43 H new ATOM 0 HD3 ARG A 19 -4.538 -15.651 -11.359 1.00 71.43 H new ATOM 0 HE ARG A 19 -4.014 -18.422 -10.843 1.00 72.45 H new ATOM 0 HH11 ARG A 19 -6.526 -16.258 -12.055 1.00 75.11 H new ATOM 0 HH12 ARG A 19 -7.246 -17.489 -13.098 1.00 75.11 H new ATOM 0 HH21 ARG A 19 -4.945 -19.999 -12.186 1.00 51.51 H new ATOM 0 HH22 ARG A 19 -6.355 -19.598 -13.172 1.00 51.51 H new ATOM 307 N ASP A 20 -0.999 -13.043 -10.627 1.00 4.21 N ATOM 308 CA ASP A 20 -1.244 -11.608 -10.717 1.00 33.20 C ATOM 309 C ASP A 20 -2.689 -11.281 -10.355 1.00 14.55 C ATOM 310 O ASP A 20 -3.000 -10.160 -9.950 1.00 25.25 O ATOM 311 CB ASP A 20 -0.932 -11.103 -12.126 1.00 62.25 C ATOM 312 CG ASP A 20 -1.561 -9.753 -12.411 1.00 30.44 C ATOM 313 OD1 ASP A 20 -1.005 -8.732 -11.955 1.00 60.52 O ATOM 314 OD2 ASP A 20 -2.610 -9.718 -13.088 1.00 31.24 O ATOM 0 H ASP A 20 -0.515 -13.439 -11.433 1.00 4.21 H new ATOM 0 HA ASP A 20 -0.587 -11.107 -10.006 1.00 33.20 H new ATOM 0 HB2 ASP A 20 0.148 -11.031 -12.252 1.00 62.25 H new ATOM 0 HB3 ASP A 20 -1.290 -11.829 -12.856 1.00 62.25 H new ATOM 319 N SER A 21 -3.570 -12.265 -10.504 1.00 64.31 N ATOM 320 CA SER A 21 -4.983 -12.080 -10.197 1.00 71.32 C ATOM 321 C SER A 21 -5.170 -11.613 -8.757 1.00 3.20 C ATOM 322 O SER A 21 -6.112 -10.885 -8.446 1.00 55.43 O ATOM 323 CB SER A 21 -5.751 -13.384 -10.426 1.00 11.51 C ATOM 324 OG SER A 21 -7.150 -13.155 -10.441 1.00 64.33 O ATOM 0 H SER A 21 -3.330 -13.199 -10.836 1.00 64.31 H new ATOM 0 HA SER A 21 -5.377 -11.312 -10.863 1.00 71.32 H new ATOM 0 HB2 SER A 21 -5.442 -13.831 -11.371 1.00 11.51 H new ATOM 0 HB3 SER A 21 -5.504 -14.098 -9.640 1.00 11.51 H new ATOM 0 HG SER A 21 -7.619 -14.003 -10.590 1.00 64.33 H new ATOM 330 N ASP A 22 -4.264 -12.037 -7.882 1.00 54.02 N ATOM 331 CA ASP A 22 -4.327 -11.662 -6.474 1.00 52.13 C ATOM 332 C ASP A 22 -3.825 -10.236 -6.269 1.00 21.11 C ATOM 333 O ASP A 22 -3.791 -9.734 -5.145 1.00 31.31 O ATOM 334 CB ASP A 22 -3.502 -12.633 -5.628 1.00 74.25 C ATOM 335 CG ASP A 22 -2.073 -12.758 -6.119 1.00 33.32 C ATOM 336 OD1 ASP A 22 -1.522 -11.748 -6.605 1.00 23.43 O ATOM 337 OD2 ASP A 22 -1.506 -13.866 -6.016 1.00 10.20 O ATOM 0 H ASP A 22 -3.478 -12.640 -8.123 1.00 54.02 H new ATOM 0 HA ASP A 22 -5.369 -11.711 -6.156 1.00 52.13 H new ATOM 0 HB2 ASP A 22 -3.499 -12.295 -4.592 1.00 74.25 H new ATOM 0 HB3 ASP A 22 -3.975 -13.615 -5.642 1.00 74.25 H new ATOM 342 N CYS A 23 -3.434 -9.589 -7.362 1.00 15.44 N ATOM 343 CA CYS A 23 -2.932 -8.221 -7.302 1.00 72.35 C ATOM 344 C CYS A 23 -3.729 -7.309 -8.230 1.00 41.44 C ATOM 345 O CYS A 23 -3.269 -6.919 -9.304 1.00 71.52 O ATOM 346 CB CYS A 23 -1.450 -8.183 -7.681 1.00 33.33 C ATOM 347 SG CYS A 23 -0.340 -7.766 -6.298 1.00 34.13 S ATOM 0 H CYS A 23 -3.455 -9.990 -8.300 1.00 15.44 H new ATOM 0 HA CYS A 23 -3.048 -7.861 -6.280 1.00 72.35 H new ATOM 0 HB2 CYS A 23 -1.164 -9.155 -8.083 1.00 33.33 H new ATOM 0 HB3 CYS A 23 -1.309 -7.454 -8.479 1.00 33.33 H new ATOM 0 HG CYS A 23 -0.362 -6.482 -6.096 1.00 34.13 H new ATOM 352 N PRO A 24 -4.953 -6.958 -7.808 1.00 4.02 N ATOM 353 CA PRO A 24 -5.839 -6.087 -8.585 1.00 0.41 C ATOM 354 C PRO A 24 -5.338 -4.647 -8.637 1.00 25.53 C ATOM 355 O PRO A 24 -5.686 -3.891 -9.542 1.00 11.42 O ATOM 356 CB PRO A 24 -7.166 -6.163 -7.826 1.00 73.43 C ATOM 357 CG PRO A 24 -6.784 -6.512 -6.429 1.00 54.41 C ATOM 358 CD PRO A 24 -5.565 -7.385 -6.538 1.00 40.34 C ATOM 0 HA PRO A 24 -5.908 -6.402 -9.626 1.00 0.41 H new ATOM 0 HB2 PRO A 24 -7.699 -5.213 -7.865 1.00 73.43 H new ATOM 0 HB3 PRO A 24 -7.825 -6.917 -8.256 1.00 73.43 H new ATOM 0 HG2 PRO A 24 -6.571 -5.615 -5.847 1.00 54.41 H new ATOM 0 HG3 PRO A 24 -7.595 -7.035 -5.922 1.00 54.41 H new ATOM 0 HD2 PRO A 24 -4.888 -7.238 -5.696 1.00 40.34 H new ATOM 0 HD3 PRO A 24 -5.828 -8.443 -6.554 1.00 40.34 H new ATOM 366 N GLY A 25 -4.516 -4.276 -7.659 1.00 53.01 N ATOM 367 CA GLY A 25 -3.980 -2.928 -7.613 1.00 31.33 C ATOM 368 C GLY A 25 -2.763 -2.758 -8.500 1.00 51.31 C ATOM 369 O GLY A 25 -2.651 -3.402 -9.542 1.00 74.34 O ATOM 0 H GLY A 25 -4.212 -4.884 -6.899 1.00 53.01 H new ATOM 0 HA2 GLY A 25 -4.752 -2.223 -7.921 1.00 31.33 H new ATOM 0 HA3 GLY A 25 -3.714 -2.681 -6.585 1.00 31.33 H new ATOM 373 N ALA A 26 -1.849 -1.886 -8.087 1.00 52.42 N ATOM 374 CA ALA A 26 -0.634 -1.632 -8.852 1.00 75.40 C ATOM 375 C ALA A 26 0.303 -2.834 -8.807 1.00 3.03 C ATOM 376 O ALA A 26 0.728 -3.342 -9.845 1.00 22.54 O ATOM 377 CB ALA A 26 0.070 -0.390 -8.327 1.00 64.31 C ATOM 0 H ALA A 26 -1.927 -1.343 -7.227 1.00 52.42 H new ATOM 0 HA ALA A 26 -0.916 -1.463 -9.891 1.00 75.40 H new ATOM 0 HB1 ALA A 26 0.975 -0.212 -8.907 1.00 64.31 H new ATOM 0 HB2 ALA A 26 -0.594 0.470 -8.417 1.00 64.31 H new ATOM 0 HB3 ALA A 26 0.333 -0.536 -7.279 1.00 64.31 H new ATOM 383 N CYS A 27 0.623 -3.283 -7.598 1.00 25.51 N ATOM 384 CA CYS A 27 1.512 -4.425 -7.417 1.00 2.24 C ATOM 385 C CYS A 27 1.085 -5.593 -8.301 1.00 44.44 C ATOM 386 O CYS A 27 -0.023 -5.605 -8.838 1.00 31.34 O ATOM 387 CB CYS A 27 1.525 -4.860 -5.950 1.00 32.01 C ATOM 388 SG CYS A 27 -0.120 -4.882 -5.167 1.00 22.32 S ATOM 0 H CYS A 27 0.280 -2.874 -6.729 1.00 25.51 H new ATOM 0 HA CYS A 27 2.517 -4.121 -7.708 1.00 2.24 H new ATOM 0 HB2 CYS A 27 1.962 -5.856 -5.881 1.00 32.01 H new ATOM 0 HB3 CYS A 27 2.174 -4.188 -5.388 1.00 32.01 H new ATOM 393 N ILE A 28 1.972 -6.571 -8.449 1.00 3.13 N ATOM 394 CA ILE A 28 1.687 -7.743 -9.267 1.00 30.13 C ATOM 395 C ILE A 28 2.492 -8.950 -8.798 1.00 22.15 C ATOM 396 O ILE A 28 3.523 -8.805 -8.139 1.00 73.02 O ATOM 397 CB ILE A 28 1.995 -7.481 -10.753 1.00 31.02 C ATOM 398 CG1 ILE A 28 3.403 -6.903 -10.910 1.00 52.12 C ATOM 399 CG2 ILE A 28 0.960 -6.539 -11.350 1.00 71.41 C ATOM 400 CD1 ILE A 28 3.796 -6.653 -12.349 1.00 60.23 C ATOM 0 H ILE A 28 2.894 -6.575 -8.013 1.00 3.13 H new ATOM 0 HA ILE A 28 0.623 -7.953 -9.156 1.00 30.13 H new ATOM 0 HB ILE A 28 1.949 -8.428 -11.291 1.00 31.02 H new ATOM 0 HG12 ILE A 28 3.466 -5.966 -10.356 1.00 52.12 H new ATOM 0 HG13 ILE A 28 4.121 -7.589 -10.460 1.00 52.12 H new ATOM 0 HG21 ILE A 28 1.191 -6.363 -12.401 1.00 71.41 H new ATOM 0 HG22 ILE A 28 -0.030 -6.986 -11.266 1.00 71.41 H new ATOM 0 HG23 ILE A 28 0.977 -5.591 -10.811 1.00 71.41 H new ATOM 0 HD11 ILE A 28 4.806 -6.243 -12.385 1.00 60.23 H new ATOM 0 HD12 ILE A 28 3.765 -7.591 -12.903 1.00 60.23 H new ATOM 0 HD13 ILE A 28 3.101 -5.944 -12.798 1.00 60.23 H new ATOM 412 N CYS A 29 2.016 -10.142 -9.142 1.00 64.00 N ATOM 413 CA CYS A 29 2.692 -11.376 -8.758 1.00 53.30 C ATOM 414 C CYS A 29 3.946 -11.593 -9.599 1.00 25.32 C ATOM 415 O CYS A 29 3.866 -11.801 -10.810 1.00 25.24 O ATOM 416 CB CYS A 29 1.747 -12.569 -8.914 1.00 13.20 C ATOM 417 SG CYS A 29 2.582 -14.187 -8.888 1.00 23.41 S ATOM 0 H CYS A 29 1.164 -10.280 -9.686 1.00 64.00 H new ATOM 0 HA CYS A 29 2.988 -11.289 -7.712 1.00 53.30 H new ATOM 0 HB2 CYS A 29 1.008 -12.541 -8.113 1.00 13.20 H new ATOM 0 HB3 CYS A 29 1.203 -12.468 -9.853 1.00 13.20 H new ATOM 422 N ARG A 30 5.104 -11.544 -8.948 1.00 20.13 N ATOM 423 CA ARG A 30 6.376 -11.735 -9.635 1.00 13.22 C ATOM 424 C ARG A 30 7.166 -12.880 -9.008 1.00 11.10 C ATOM 425 O ARG A 30 6.755 -13.453 -8.000 1.00 55.11 O ATOM 426 CB ARG A 30 7.201 -10.448 -9.591 1.00 42.45 C ATOM 427 CG ARG A 30 6.493 -9.293 -8.902 1.00 0.11 C ATOM 428 CD ARG A 30 7.094 -9.008 -7.534 1.00 53.13 C ATOM 429 NE ARG A 30 7.708 -7.685 -7.471 1.00 41.53 N ATOM 430 CZ ARG A 30 8.964 -7.440 -7.827 1.00 43.32 C ATOM 431 NH1 ARG A 30 9.735 -8.424 -8.269 1.00 42.44 N ATOM 432 NH2 ARG A 30 9.451 -6.208 -7.742 1.00 25.55 N ATOM 0 H ARG A 30 5.187 -11.374 -7.946 1.00 20.13 H new ATOM 0 HA ARG A 30 6.165 -11.988 -10.674 1.00 13.22 H new ATOM 0 HB2 ARG A 30 8.141 -10.646 -9.075 1.00 42.45 H new ATOM 0 HB3 ARG A 30 7.453 -10.153 -10.610 1.00 42.45 H new ATOM 0 HG2 ARG A 30 6.561 -8.400 -9.524 1.00 0.11 H new ATOM 0 HG3 ARG A 30 5.434 -9.526 -8.794 1.00 0.11 H new ATOM 0 HD2 ARG A 30 6.317 -9.083 -6.774 1.00 53.13 H new ATOM 0 HD3 ARG A 30 7.842 -9.766 -7.302 1.00 53.13 H new ATOM 0 HE ARG A 30 7.141 -6.906 -7.135 1.00 41.53 H new ATOM 0 HH11 ARG A 30 9.364 -9.372 -8.336 1.00 42.44 H new ATOM 0 HH12 ARG A 30 10.699 -8.233 -8.542 1.00 42.44 H new ATOM 0 HH21 ARG A 30 8.861 -5.448 -7.403 1.00 25.55 H new ATOM 0 HH22 ARG A 30 10.416 -6.021 -8.016 1.00 25.55 H new ATOM 446 N GLY A 31 8.304 -13.208 -9.613 1.00 75.12 N ATOM 447 CA GLY A 31 9.133 -14.283 -9.101 1.00 32.30 C ATOM 448 C GLY A 31 9.556 -14.055 -7.663 1.00 54.04 C ATOM 449 O GLY A 31 9.991 -14.983 -6.983 1.00 2.42 O ATOM 0 H GLY A 31 8.666 -12.748 -10.448 1.00 75.12 H new ATOM 0 HA2 GLY A 31 8.587 -15.224 -9.171 1.00 32.30 H new ATOM 0 HA3 GLY A 31 10.020 -14.382 -9.726 1.00 32.30 H new ATOM 453 N ASN A 32 9.428 -12.816 -7.201 1.00 5.55 N ATOM 454 CA ASN A 32 9.803 -12.468 -5.835 1.00 1.53 C ATOM 455 C ASN A 32 9.064 -13.344 -4.828 1.00 24.11 C ATOM 456 O ASN A 32 9.406 -13.374 -3.646 1.00 42.25 O ATOM 457 CB ASN A 32 9.502 -10.993 -5.561 1.00 50.42 C ATOM 458 CG ASN A 32 8.236 -10.802 -4.749 1.00 13.02 C ATOM 459 OD1 ASN A 32 7.166 -10.540 -5.299 1.00 33.53 O ATOM 460 ND2 ASN A 32 8.352 -10.932 -3.432 1.00 62.35 N ATOM 0 H ASN A 32 9.068 -12.036 -7.752 1.00 5.55 H new ATOM 0 HA ASN A 32 10.874 -12.641 -5.724 1.00 1.53 H new ATOM 0 HB2 ASN A 32 10.342 -10.546 -5.029 1.00 50.42 H new ATOM 0 HB3 ASN A 32 9.406 -10.463 -6.508 1.00 50.42 H new ATOM 0 HD21 ASN A 32 7.534 -10.814 -2.834 1.00 62.35 H new ATOM 0 HD22 ASN A 32 9.259 -11.150 -3.019 1.00 62.35 H new ATOM 467 N GLY A 33 8.049 -14.058 -5.305 1.00 42.24 N ATOM 468 CA GLY A 33 7.278 -14.926 -4.435 1.00 3.25 C ATOM 469 C GLY A 33 6.145 -14.195 -3.742 1.00 42.54 C ATOM 470 O GLY A 33 5.796 -14.511 -2.605 1.00 3.22 O ATOM 0 H GLY A 33 7.747 -14.051 -6.279 1.00 42.24 H new ATOM 0 HA2 GLY A 33 6.870 -15.751 -5.019 1.00 3.25 H new ATOM 0 HA3 GLY A 33 7.938 -15.362 -3.685 1.00 3.25 H new ATOM 474 N TYR A 34 5.570 -13.213 -4.429 1.00 23.24 N ATOM 475 CA TYR A 34 4.473 -12.432 -3.871 1.00 52.21 C ATOM 476 C TYR A 34 4.066 -11.309 -4.821 1.00 30.23 C ATOM 477 O TYR A 34 4.803 -10.963 -5.744 1.00 63.02 O ATOM 478 CB TYR A 34 4.872 -11.848 -2.515 1.00 20.12 C ATOM 479 CG TYR A 34 3.985 -10.711 -2.060 1.00 44.35 C ATOM 480 CD1 TYR A 34 2.790 -10.958 -1.397 1.00 52.23 C ATOM 481 CD2 TYR A 34 4.344 -9.389 -2.294 1.00 0.33 C ATOM 482 CE1 TYR A 34 1.976 -9.922 -0.981 1.00 44.43 C ATOM 483 CE2 TYR A 34 3.538 -8.346 -1.880 1.00 34.12 C ATOM 484 CZ TYR A 34 2.355 -8.618 -1.225 1.00 13.35 C ATOM 485 OH TYR A 34 1.548 -7.583 -0.810 1.00 51.34 O ATOM 0 H TYR A 34 5.846 -12.940 -5.372 1.00 23.24 H new ATOM 0 HA TYR A 34 3.620 -13.097 -3.735 1.00 52.21 H new ATOM 0 HB2 TYR A 34 4.846 -12.640 -1.766 1.00 20.12 H new ATOM 0 HB3 TYR A 34 5.902 -11.495 -2.570 1.00 20.12 H new ATOM 0 HD1 TYR A 34 2.492 -11.978 -1.203 1.00 52.23 H new ATOM 0 HD2 TYR A 34 5.269 -9.173 -2.808 1.00 0.33 H new ATOM 0 HE1 TYR A 34 1.049 -10.132 -0.468 1.00 44.43 H new ATOM 0 HE2 TYR A 34 3.832 -7.324 -2.068 1.00 34.12 H new ATOM 0 HH TYR A 34 0.911 -7.360 -1.520 1.00 51.34 H new ATOM 495 N CYS A 35 2.887 -10.743 -4.586 1.00 72.23 N ATOM 496 CA CYS A 35 2.379 -9.659 -5.419 1.00 23.32 C ATOM 497 C CYS A 35 3.166 -8.374 -5.178 1.00 21.22 C ATOM 498 O CYS A 35 2.694 -7.462 -4.501 1.00 32.34 O ATOM 499 CB CYS A 35 0.895 -9.422 -5.135 1.00 33.24 C ATOM 500 SG CYS A 35 0.194 -7.978 -5.996 1.00 4.55 S ATOM 0 H CYS A 35 2.265 -11.017 -3.825 1.00 72.23 H new ATOM 0 HA CYS A 35 2.500 -9.949 -6.463 1.00 23.32 H new ATOM 0 HB2 CYS A 35 0.334 -10.311 -5.424 1.00 33.24 H new ATOM 0 HB3 CYS A 35 0.758 -9.293 -4.061 1.00 33.24 H new ATOM 0 HG CYS A 35 -1.060 -7.849 -5.677 1.00 4.55 H new ATOM 505 N GLY A 36 4.370 -8.310 -5.738 1.00 62.03 N ATOM 506 CA GLY A 36 5.203 -7.133 -5.573 1.00 65.43 C ATOM 507 C GLY A 36 4.988 -6.112 -6.672 1.00 51.40 C ATOM 508 O GLY A 36 4.703 -6.470 -7.815 1.00 14.24 O ATOM 0 H GLY A 36 4.783 -9.052 -6.303 1.00 62.03 H new ATOM 0 HA2 GLY A 36 4.990 -6.674 -4.608 1.00 65.43 H new ATOM 0 HA3 GLY A 36 6.251 -7.432 -5.559 1.00 65.43 H new