USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 THR OG1 : rot -69:sc= 1.06 USER MOD Set 1.2: A 20 GLN : amide:sc= 0.988 K(o=2,f=-3.8!) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.0306 (180deg=-0.298) USER MOD Single : A 14 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 1.37 (180deg=1.1) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0.641 (180deg=0.507) USER MOD Single : A 26 SER OG : rot 75:sc= 0.929 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.763 K(o=-0.76,f=-0.2) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 95:sc= 0.818 USER MOD Single : A 35 TYR OH : rot 172:sc= 0.776 USER MOD Single : A 36 THR OG1 : rot 66:sc= 0.72 USER MOD Single : A 40 LYS NZ :NH3+ -174:sc= 0.828 (180deg=0.366) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -1.287 -0.174 -14.558 1.00 0.00 N ATOM 59 CA CYS A 5 0.054 -0.507 -14.114 1.00 0.00 C ATOM 60 C CYS A 5 -0.038 -1.357 -12.850 1.00 0.00 C ATOM 61 O CYS A 5 -0.659 -0.949 -11.871 1.00 0.00 O ATOM 62 CB CYS A 5 0.849 0.778 -13.850 1.00 0.00 C ATOM 63 SG CYS A 5 2.365 0.554 -12.878 1.00 0.00 S ATOM 0 HA CYS A 5 0.572 -1.075 -14.887 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.112 1.228 -14.807 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.204 1.487 -13.331 1.00 0.00 H new ATOM 68 N LYS A 6 0.594 -2.534 -12.890 1.00 0.00 N ATOM 69 CA LYS A 6 0.646 -3.499 -11.802 1.00 0.00 C ATOM 70 C LYS A 6 2.017 -3.425 -11.129 1.00 0.00 C ATOM 71 O LYS A 6 2.743 -4.417 -11.037 1.00 0.00 O ATOM 72 CB LYS A 6 0.330 -4.888 -12.367 1.00 0.00 C ATOM 73 CG LYS A 6 -1.134 -4.923 -12.821 1.00 0.00 C ATOM 74 CD LYS A 6 -1.441 -6.186 -13.631 1.00 0.00 C ATOM 75 CE LYS A 6 -2.825 -6.080 -14.281 1.00 0.00 C ATOM 76 NZ LYS A 6 -2.864 -5.048 -15.336 1.00 0.00 N ATOM 0 H LYS A 6 1.102 -2.847 -13.717 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.096 -3.278 -11.035 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.989 -5.112 -13.206 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.507 -5.651 -11.610 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.787 -4.881 -11.949 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.350 -4.041 -13.424 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.681 -6.327 -14.400 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.403 -7.061 -12.981 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.100 -7.045 -14.707 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.567 -5.846 -13.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.681 -5.217 -15.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.949 -4.108 -14.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.989 -5.091 -15.896 1.00 0.00 H new ATOM 90 N GLY A 7 2.356 -2.229 -10.642 1.00 0.00 N ATOM 91 CA GLY A 7 3.502 -1.998 -9.787 1.00 0.00 C ATOM 92 C GLY A 7 4.776 -1.749 -10.588 1.00 0.00 C ATOM 93 O GLY A 7 5.300 -0.635 -10.594 1.00 0.00 O ATOM 0 H GLY A 7 1.824 -1.382 -10.841 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.306 -1.141 -9.143 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.647 -2.860 -9.135 1.00 0.00 H new ATOM 97 N ARG A 8 5.278 -2.802 -11.245 1.00 0.00 N ATOM 98 CA ARG A 8 6.551 -2.809 -11.953 1.00 0.00 C ATOM 99 C ARG A 8 6.353 -2.138 -13.310 1.00 0.00 C ATOM 100 O ARG A 8 6.272 -2.800 -14.344 1.00 0.00 O ATOM 101 CB ARG A 8 7.062 -4.252 -12.096 1.00 0.00 C ATOM 102 CG ARG A 8 7.851 -4.753 -10.877 1.00 0.00 C ATOM 103 CD ARG A 8 7.152 -4.594 -9.523 1.00 0.00 C ATOM 104 NE ARG A 8 5.825 -5.218 -9.504 1.00 0.00 N ATOM 105 CZ ARG A 8 5.130 -5.500 -8.390 1.00 0.00 C ATOM 106 NH1 ARG A 8 5.653 -5.279 -7.176 1.00 0.00 N ATOM 107 NH2 ARG A 8 3.900 -6.017 -8.499 1.00 0.00 N ATOM 0 H ARG A 8 4.790 -3.696 -11.296 1.00 0.00 H new ATOM 0 HA ARG A 8 7.305 -2.254 -11.396 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.212 -4.914 -12.264 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.697 -4.317 -12.980 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.081 -5.808 -11.025 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.802 -4.222 -10.839 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.771 -5.038 -8.743 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.056 -3.534 -9.289 1.00 0.00 H new ATOM 0 HE ARG A 8 5.400 -5.455 -10.400 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.592 -4.891 -7.088 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.112 -5.499 -6.340 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.500 -6.193 -9.421 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.362 -6.235 -7.660 1.00 0.00 H new ATOM 121 N CYS A 9 6.237 -0.808 -13.279 1.00 0.00 N ATOM 122 CA CYS A 9 5.845 0.019 -14.410 1.00 0.00 C ATOM 123 C CYS A 9 5.906 1.495 -14.025 1.00 0.00 C ATOM 124 O CYS A 9 6.347 2.305 -14.839 1.00 0.00 O ATOM 125 CB CYS A 9 4.459 -0.375 -14.946 1.00 0.00 C ATOM 126 SG CYS A 9 3.287 -1.051 -13.740 1.00 0.00 S ATOM 0 H CYS A 9 6.421 -0.265 -12.435 1.00 0.00 H new ATOM 0 HA CYS A 9 6.552 -0.151 -15.222 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.008 0.505 -15.404 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.596 -1.111 -15.738 1.00 0.00 H new ATOM 131 N THR A 10 5.495 1.848 -12.797 1.00 0.00 N ATOM 132 CA THR A 10 5.620 3.206 -12.285 1.00 0.00 C ATOM 133 C THR A 10 6.151 3.191 -10.850 1.00 0.00 C ATOM 134 O THR A 10 7.314 3.522 -10.624 1.00 0.00 O ATOM 135 CB THR A 10 4.295 3.981 -12.413 1.00 0.00 C ATOM 136 OG1 THR A 10 3.252 3.371 -11.682 1.00 0.00 O ATOM 137 CG2 THR A 10 3.849 4.135 -13.870 1.00 0.00 C ATOM 0 H THR A 10 5.069 1.196 -12.139 1.00 0.00 H new ATOM 0 HA THR A 10 6.348 3.739 -12.896 1.00 0.00 H new ATOM 0 HB THR A 10 4.496 4.969 -11.998 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.011 2.520 -12.104 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.910 4.688 -13.907 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.612 4.677 -14.429 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.707 3.149 -14.313 1.00 0.00 H new ATOM 145 N GLU A 11 5.286 2.861 -9.885 1.00 0.00 N ATOM 146 CA GLU A 11 5.459 3.223 -8.485 1.00 0.00 C ATOM 147 C GLU A 11 5.618 1.990 -7.600 1.00 0.00 C ATOM 148 O GLU A 11 6.498 1.971 -6.741 1.00 0.00 O ATOM 149 CB GLU A 11 4.243 4.046 -8.049 1.00 0.00 C ATOM 150 CG GLU A 11 4.211 5.417 -8.737 1.00 0.00 C ATOM 151 CD GLU A 11 2.778 5.850 -9.019 1.00 0.00 C ATOM 152 OE1 GLU A 11 2.245 5.397 -10.056 1.00 0.00 O ATOM 153 OE2 GLU A 11 2.233 6.606 -8.186 1.00 0.00 O ATOM 0 H GLU A 11 4.435 2.327 -10.063 1.00 0.00 H new ATOM 0 HA GLU A 11 6.372 3.809 -8.376 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.330 3.499 -8.284 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.264 4.182 -6.968 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.701 6.157 -8.105 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.772 5.373 -9.670 1.00 0.00 H new ATOM 160 N GLY A 12 4.761 0.980 -7.780 1.00 0.00 N ATOM 161 CA GLY A 12 4.672 -0.147 -6.865 1.00 0.00 C ATOM 162 C GLY A 12 5.770 -1.180 -7.092 1.00 0.00 C ATOM 163 O GLY A 12 5.501 -2.286 -7.556 1.00 0.00 O ATOM 0 H GLY A 12 4.113 0.927 -8.566 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.729 0.218 -5.840 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.700 -0.626 -6.979 1.00 0.00 H new ATOM 167 N PHE A 13 7.010 -0.834 -6.729 1.00 0.00 N ATOM 168 CA PHE A 13 8.141 -1.749 -6.774 1.00 0.00 C ATOM 169 C PHE A 13 7.896 -2.944 -5.845 1.00 0.00 C ATOM 170 O PHE A 13 8.150 -4.085 -6.220 1.00 0.00 O ATOM 171 CB PHE A 13 9.442 -1.007 -6.433 1.00 0.00 C ATOM 172 CG PHE A 13 9.585 -0.556 -4.991 1.00 0.00 C ATOM 173 CD1 PHE A 13 8.979 0.633 -4.550 1.00 0.00 C ATOM 174 CD2 PHE A 13 10.324 -1.337 -4.082 1.00 0.00 C ATOM 175 CE1 PHE A 13 9.078 1.021 -3.204 1.00 0.00 C ATOM 176 CE2 PHE A 13 10.443 -0.936 -2.741 1.00 0.00 C ATOM 177 CZ PHE A 13 9.816 0.240 -2.301 1.00 0.00 C ATOM 0 H PHE A 13 7.252 0.098 -6.394 1.00 0.00 H new ATOM 0 HA PHE A 13 8.247 -2.141 -7.786 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.283 -1.656 -6.676 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.519 -0.131 -7.077 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.435 1.251 -5.249 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.801 -2.247 -4.417 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.586 1.920 -2.864 1.00 0.00 H new ATOM 0 HE2 PHE A 13 11.017 -1.533 -2.048 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.901 0.544 -1.268 1.00 0.00 H new ATOM 187 N ASN A 14 7.381 -2.659 -4.645 1.00 0.00 N ATOM 188 CA ASN A 14 7.024 -3.628 -3.616 1.00 0.00 C ATOM 189 C ASN A 14 5.963 -3.028 -2.696 1.00 0.00 C ATOM 190 O ASN A 14 5.074 -3.742 -2.237 1.00 0.00 O ATOM 191 CB ASN A 14 8.265 -4.038 -2.817 1.00 0.00 C ATOM 192 CG ASN A 14 7.908 -4.919 -1.622 1.00 0.00 C ATOM 193 OD1 ASN A 14 8.060 -4.501 -0.477 1.00 0.00 O ATOM 194 ND2 ASN A 14 7.434 -6.137 -1.878 1.00 0.00 N ATOM 0 H ASN A 14 7.195 -1.699 -4.355 1.00 0.00 H new ATOM 0 HA ASN A 14 6.617 -4.521 -4.089 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.956 -4.573 -3.469 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.783 -3.145 -2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.183 -6.759 -1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.322 -6.448 -2.843 1.00 0.00 H new ATOM 201 N VAL A 15 6.061 -1.716 -2.447 1.00 0.00 N ATOM 202 CA VAL A 15 5.016 -0.892 -1.871 1.00 0.00 C ATOM 203 C VAL A 15 4.803 0.306 -2.800 1.00 0.00 C ATOM 204 O VAL A 15 5.768 0.857 -3.331 1.00 0.00 O ATOM 205 CB VAL A 15 5.383 -0.494 -0.431 1.00 0.00 C ATOM 206 CG1 VAL A 15 6.720 0.248 -0.327 1.00 0.00 C ATOM 207 CG2 VAL A 15 4.272 0.356 0.194 1.00 0.00 C ATOM 0 H VAL A 15 6.909 -1.188 -2.653 1.00 0.00 H new ATOM 0 HA VAL A 15 4.074 -1.435 -1.793 1.00 0.00 H new ATOM 0 HB VAL A 15 5.492 -1.428 0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.917 0.499 0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.520 -0.389 -0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.675 1.163 -0.918 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.551 0.627 1.212 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.130 1.261 -0.397 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.344 -0.215 0.212 1.00 0.00 H new ATOM 217 N ASP A 16 3.534 0.675 -3.011 1.00 0.00 N ATOM 218 CA ASP A 16 3.112 1.748 -3.895 1.00 0.00 C ATOM 219 C ASP A 16 2.770 2.975 -3.049 1.00 0.00 C ATOM 220 O ASP A 16 3.631 3.810 -2.779 1.00 0.00 O ATOM 221 CB ASP A 16 1.925 1.244 -4.736 1.00 0.00 C ATOM 222 CG ASP A 16 1.165 2.359 -5.444 1.00 0.00 C ATOM 223 OD1 ASP A 16 1.790 3.046 -6.276 1.00 0.00 O ATOM 224 OD2 ASP A 16 -0.030 2.535 -5.117 1.00 0.00 O ATOM 0 H ASP A 16 2.750 0.212 -2.550 1.00 0.00 H new ATOM 0 HA ASP A 16 3.902 2.044 -4.585 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.291 0.536 -5.479 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.237 0.700 -4.089 1.00 0.00 H new ATOM 229 N LYS A 17 1.501 3.074 -2.654 1.00 0.00 N ATOM 230 CA LYS A 17 0.889 4.180 -1.940 1.00 0.00 C ATOM 231 C LYS A 17 -0.218 3.545 -1.105 1.00 0.00 C ATOM 232 O LYS A 17 -0.213 3.635 0.120 1.00 0.00 O ATOM 233 CB LYS A 17 0.303 5.200 -2.930 1.00 0.00 C ATOM 234 CG LYS A 17 1.358 5.835 -3.847 1.00 0.00 C ATOM 235 CD LYS A 17 0.758 6.907 -4.769 1.00 0.00 C ATOM 236 CE LYS A 17 -0.297 6.378 -5.754 1.00 0.00 C ATOM 237 NZ LYS A 17 0.244 5.354 -6.665 1.00 0.00 N ATOM 0 H LYS A 17 0.831 2.327 -2.841 1.00 0.00 H new ATOM 0 HA LYS A 17 1.608 4.720 -1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.452 4.708 -3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.204 5.987 -2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.144 6.281 -3.238 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.825 5.058 -4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.306 7.686 -4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.564 7.375 -5.335 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.133 5.957 -5.195 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.691 7.209 -6.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.534 4.922 -7.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.917 5.796 -7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.732 4.621 -6.112 1.00 0.00 H new ATOM 251 N LYS A 18 -1.122 2.846 -1.803 1.00 0.00 N ATOM 252 CA LYS A 18 -2.031 1.861 -1.251 1.00 0.00 C ATOM 253 C LYS A 18 -1.652 0.516 -1.867 1.00 0.00 C ATOM 254 O LYS A 18 -1.255 -0.400 -1.148 1.00 0.00 O ATOM 255 CB LYS A 18 -3.483 2.227 -1.585 1.00 0.00 C ATOM 256 CG LYS A 18 -3.899 3.626 -1.120 1.00 0.00 C ATOM 257 CD LYS A 18 -3.817 3.780 0.402 1.00 0.00 C ATOM 258 CE LYS A 18 -4.420 5.114 0.847 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.890 5.117 0.744 1.00 0.00 N ATOM 0 H LYS A 18 -1.236 2.964 -2.810 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.954 1.821 -0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.625 2.157 -2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.146 1.492 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.258 4.370 -1.593 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.918 3.828 -1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.346 2.958 0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.777 3.721 0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.128 5.318 1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.012 5.918 0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.261 6.020 1.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.169 4.999 -0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.279 4.334 1.308 1.00 0.00 H new ATOM 273 N CYS A 19 -1.757 0.420 -3.199 1.00 0.00 N ATOM 274 CA CYS A 19 -1.471 -0.773 -3.977 1.00 0.00 C ATOM 275 C CYS A 19 -1.628 -0.456 -5.462 1.00 0.00 C ATOM 276 O CYS A 19 -2.527 0.287 -5.847 1.00 0.00 O ATOM 277 CB CYS A 19 -2.432 -1.900 -3.582 1.00 0.00 C ATOM 278 SG CYS A 19 -2.433 -3.356 -4.661 1.00 0.00 S ATOM 0 H CYS A 19 -2.055 1.205 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.449 -1.097 -3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.187 -2.222 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.443 -1.494 -3.551 1.00 0.00 H new ATOM 283 N GLN A 20 -0.768 -1.055 -6.286 1.00 0.00 N ATOM 284 CA GLN A 20 -0.955 -1.214 -7.720 1.00 0.00 C ATOM 285 C GLN A 20 -1.028 -2.713 -8.002 1.00 0.00 C ATOM 286 O GLN A 20 -1.989 -3.187 -8.600 1.00 0.00 O ATOM 287 CB GLN A 20 0.192 -0.538 -8.476 1.00 0.00 C ATOM 288 CG GLN A 20 -0.062 0.970 -8.555 1.00 0.00 C ATOM 289 CD GLN A 20 1.090 1.750 -9.186 1.00 0.00 C ATOM 290 OE1 GLN A 20 2.199 1.242 -9.351 1.00 0.00 O ATOM 291 NE2 GLN A 20 0.814 3.006 -9.538 1.00 0.00 N ATOM 0 H GLN A 20 0.110 -1.456 -5.956 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.874 -0.737 -8.060 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.138 -0.731 -7.970 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.276 -0.956 -9.479 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.970 1.148 -9.132 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.243 1.353 -7.551 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.120 3.386 -9.382 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.537 3.587 -9.963 1.00 0.00 H new ATOM 300 N CYS A 21 -0.031 -3.463 -7.519 1.00 0.00 N ATOM 301 CA CYS A 21 -0.089 -4.916 -7.426 1.00 0.00 C ATOM 302 C CYS A 21 0.929 -5.365 -6.383 1.00 0.00 C ATOM 303 O CYS A 21 1.765 -6.233 -6.632 1.00 0.00 O ATOM 304 CB CYS A 21 0.161 -5.547 -8.798 1.00 0.00 C ATOM 305 SG CYS A 21 -0.159 -7.326 -8.897 1.00 0.00 S ATOM 0 H CYS A 21 0.846 -3.068 -7.179 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.079 -5.246 -7.112 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.464 -5.040 -9.533 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.198 -5.364 -9.081 1.00 0.00 H new ATOM 310 N ASP A 22 0.886 -4.707 -5.224 1.00 0.00 N ATOM 311 CA ASP A 22 1.987 -4.665 -4.282 1.00 0.00 C ATOM 312 C ASP A 22 1.838 -5.757 -3.237 1.00 0.00 C ATOM 313 O ASP A 22 0.787 -5.885 -2.616 1.00 0.00 O ATOM 314 CB ASP A 22 2.044 -3.275 -3.660 1.00 0.00 C ATOM 315 CG ASP A 22 2.561 -2.296 -4.704 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.765 -1.966 -5.609 1.00 0.00 O ATOM 317 OD2 ASP A 22 3.753 -1.939 -4.610 1.00 0.00 O ATOM 0 H ASP A 22 0.068 -4.182 -4.915 1.00 0.00 H new ATOM 0 HA ASP A 22 2.930 -4.854 -4.795 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.054 -2.974 -3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.697 -3.278 -2.788 1.00 0.00 H new ATOM 322 N GLU A 23 2.906 -6.540 -3.079 1.00 0.00 N ATOM 323 CA GLU A 23 2.950 -7.786 -2.338 1.00 0.00 C ATOM 324 C GLU A 23 2.451 -7.598 -0.910 1.00 0.00 C ATOM 325 O GLU A 23 1.644 -8.392 -0.430 1.00 0.00 O ATOM 326 CB GLU A 23 4.379 -8.351 -2.333 1.00 0.00 C ATOM 327 CG GLU A 23 4.912 -8.729 -3.723 1.00 0.00 C ATOM 328 CD GLU A 23 5.451 -7.533 -4.503 1.00 0.00 C ATOM 329 OE1 GLU A 23 6.660 -7.249 -4.360 1.00 0.00 O ATOM 330 OE2 GLU A 23 4.639 -6.910 -5.221 1.00 0.00 O ATOM 0 H GLU A 23 3.809 -6.302 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 23 2.289 -8.496 -2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.047 -7.614 -1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.407 -9.233 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.704 -9.470 -3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.113 -9.199 -4.296 1.00 0.00 H new ATOM 337 N LEU A 24 2.934 -6.547 -0.237 1.00 0.00 N ATOM 338 CA LEU A 24 2.621 -6.288 1.160 1.00 0.00 C ATOM 339 C LEU A 24 1.111 -6.163 1.347 1.00 0.00 C ATOM 340 O LEU A 24 0.529 -6.846 2.186 1.00 0.00 O ATOM 341 CB LEU A 24 3.347 -5.031 1.655 1.00 0.00 C ATOM 342 CG LEU A 24 4.865 -5.030 1.402 1.00 0.00 C ATOM 343 CD1 LEU A 24 5.482 -3.835 2.132 1.00 0.00 C ATOM 344 CD2 LEU A 24 5.549 -6.316 1.880 1.00 0.00 C ATOM 0 H LEU A 24 3.555 -5.854 -0.654 1.00 0.00 H new ATOM 0 HA LEU A 24 2.970 -7.129 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.910 -4.159 1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.170 -4.922 2.725 1.00 0.00 H new ATOM 0 HG LEU A 24 5.020 -4.964 0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.559 -3.821 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.043 -2.912 1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.285 -3.920 3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.618 -6.257 1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.391 -6.435 2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.125 -7.171 1.353 1.00 0.00 H new ATOM 356 N CYS A 25 0.478 -5.305 0.541 1.00 0.00 N ATOM 357 CA CYS A 25 -0.956 -5.089 0.592 1.00 0.00 C ATOM 358 C CYS A 25 -1.718 -6.333 0.130 1.00 0.00 C ATOM 359 O CYS A 25 -2.725 -6.695 0.738 1.00 0.00 O ATOM 360 CB CYS A 25 -1.329 -3.858 -0.232 1.00 0.00 C ATOM 361 SG CYS A 25 -3.086 -3.454 -0.073 1.00 0.00 S ATOM 0 H CYS A 25 0.955 -4.743 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.246 -4.905 1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.729 -3.008 0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.090 -4.036 -1.280 1.00 0.00 H new ATOM 366 N SER A 26 -1.227 -6.997 -0.925 1.00 0.00 N ATOM 367 CA SER A 26 -1.821 -8.201 -1.489 1.00 0.00 C ATOM 368 C SER A 26 -1.989 -9.297 -0.437 1.00 0.00 C ATOM 369 O SER A 26 -3.003 -9.993 -0.445 1.00 0.00 O ATOM 370 CB SER A 26 -1.006 -8.705 -2.683 1.00 0.00 C ATOM 371 OG SER A 26 -1.019 -7.750 -3.723 1.00 0.00 O ATOM 0 H SER A 26 -0.385 -6.699 -1.417 1.00 0.00 H new ATOM 0 HA SER A 26 -2.817 -7.938 -1.844 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.021 -8.902 -2.374 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.418 -9.648 -3.041 1.00 0.00 H new ATOM 0 HG SER A 26 -0.424 -7.007 -3.492 1.00 0.00 H new ATOM 377 N TYR A 27 -1.013 -9.445 0.472 1.00 0.00 N ATOM 378 CA TYR A 27 -1.098 -10.401 1.570 1.00 0.00 C ATOM 379 C TYR A 27 -2.334 -10.136 2.430 1.00 0.00 C ATOM 380 O TYR A 27 -3.021 -11.075 2.826 1.00 0.00 O ATOM 381 CB TYR A 27 0.152 -10.332 2.457 1.00 0.00 C ATOM 382 CG TYR A 27 1.499 -10.498 1.776 1.00 0.00 C ATOM 383 CD1 TYR A 27 1.661 -11.350 0.668 1.00 0.00 C ATOM 384 CD2 TYR A 27 2.620 -9.841 2.317 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.928 -11.514 0.085 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.887 -10.012 1.739 1.00 0.00 C ATOM 387 CZ TYR A 27 4.043 -10.851 0.625 1.00 0.00 C ATOM 388 OH TYR A 27 5.275 -11.030 0.068 1.00 0.00 O ATOM 0 H TYR A 27 -0.148 -8.904 0.461 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.171 -11.395 1.129 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.149 -9.370 2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.064 -11.102 3.224 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.810 -11.879 0.265 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.504 -9.203 3.180 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.046 -12.151 -0.780 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.742 -9.498 2.152 1.00 0.00 H new ATOM 0 HH TYR A 27 5.936 -10.500 0.560 1.00 0.00 H new ATOM 398 N TYR A 28 -2.602 -8.860 2.731 1.00 0.00 N ATOM 399 CA TYR A 28 -3.697 -8.462 3.601 1.00 0.00 C ATOM 400 C TYR A 28 -5.032 -8.738 2.906 1.00 0.00 C ATOM 401 O TYR A 28 -5.926 -9.333 3.504 1.00 0.00 O ATOM 402 CB TYR A 28 -3.549 -6.986 3.995 1.00 0.00 C ATOM 403 CG TYR A 28 -2.177 -6.548 4.483 1.00 0.00 C ATOM 404 CD1 TYR A 28 -1.296 -7.446 5.118 1.00 0.00 C ATOM 405 CD2 TYR A 28 -1.766 -5.222 4.260 1.00 0.00 C ATOM 406 CE1 TYR A 28 0.012 -7.046 5.435 1.00 0.00 C ATOM 407 CE2 TYR A 28 -0.458 -4.821 4.577 1.00 0.00 C ATOM 408 CZ TYR A 28 0.439 -5.740 5.145 1.00 0.00 C ATOM 409 OH TYR A 28 1.722 -5.367 5.417 1.00 0.00 O ATOM 0 H TYR A 28 -2.058 -8.076 2.372 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.670 -9.048 4.520 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.816 -6.374 3.133 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.275 -6.767 4.778 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.628 -8.445 5.361 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.460 -4.508 3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.691 -7.744 5.903 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.142 -3.806 4.384 1.00 0.00 H new ATOM 0 HH TYR A 28 1.853 -4.432 5.155 1.00 0.00 H new ATOM 419 N GLN A 29 -5.147 -8.331 1.636 1.00 0.00 N ATOM 420 CA GLN A 29 -6.243 -8.700 0.751 1.00 0.00 C ATOM 421 C GLN A 29 -5.785 -8.468 -0.684 1.00 0.00 C ATOM 422 O GLN A 29 -4.976 -7.573 -0.909 1.00 0.00 O ATOM 423 CB GLN A 29 -7.539 -7.939 1.084 1.00 0.00 C ATOM 424 CG GLN A 29 -7.580 -6.461 0.666 1.00 0.00 C ATOM 425 CD GLN A 29 -6.502 -5.585 1.301 1.00 0.00 C ATOM 426 OE1 GLN A 29 -5.866 -4.794 0.611 1.00 0.00 O ATOM 427 NE2 GLN A 29 -6.307 -5.691 2.616 1.00 0.00 N ATOM 0 H GLN A 29 -4.461 -7.722 1.191 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.490 -9.753 0.888 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.372 -8.454 0.606 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.704 -7.996 2.160 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.484 -6.402 -0.418 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.558 -6.053 0.922 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.853 -6.359 3.160 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.612 -5.104 3.077 1.00 0.00 H new ATOM 436 N SER A 30 -6.278 -9.280 -1.630 1.00 0.00 N ATOM 437 CA SER A 30 -5.814 -9.339 -3.012 1.00 0.00 C ATOM 438 C SER A 30 -6.110 -8.045 -3.776 1.00 0.00 C ATOM 439 O SER A 30 -7.042 -7.977 -4.576 1.00 0.00 O ATOM 440 CB SER A 30 -6.455 -10.549 -3.699 1.00 0.00 C ATOM 441 OG SER A 30 -6.167 -11.720 -2.964 1.00 0.00 O ATOM 0 H SER A 30 -7.037 -9.934 -1.441 1.00 0.00 H new ATOM 0 HA SER A 30 -4.730 -9.450 -3.012 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.534 -10.409 -3.771 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.077 -10.644 -4.717 1.00 0.00 H new ATOM 0 HG SER A 30 -6.579 -12.492 -3.404 1.00 0.00 H new ATOM 447 N CYS A 31 -5.295 -7.020 -3.523 1.00 0.00 N ATOM 448 CA CYS A 31 -5.532 -5.658 -3.961 1.00 0.00 C ATOM 449 C CYS A 31 -5.261 -5.473 -5.450 1.00 0.00 C ATOM 450 O CYS A 31 -5.914 -4.653 -6.090 1.00 0.00 O ATOM 451 CB CYS A 31 -4.676 -4.707 -3.123 1.00 0.00 C ATOM 452 SG CYS A 31 -2.889 -4.877 -3.372 1.00 0.00 S ATOM 0 H CYS A 31 -4.430 -7.125 -2.993 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.587 -5.428 -3.813 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.965 -3.682 -3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.899 -4.872 -2.069 1.00 0.00 H new ATOM 457 N CYS A 32 -4.316 -6.250 -5.994 1.00 0.00 N ATOM 458 CA CYS A 32 -3.896 -6.223 -7.389 1.00 0.00 C ATOM 459 C CYS A 32 -5.071 -6.294 -8.367 1.00 0.00 C ATOM 460 O CYS A 32 -4.972 -5.785 -9.483 1.00 0.00 O ATOM 461 CB CYS A 32 -2.932 -7.387 -7.620 1.00 0.00 C ATOM 462 SG CYS A 32 -2.172 -7.429 -9.266 1.00 0.00 S ATOM 0 H CYS A 32 -3.805 -6.942 -5.445 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.405 -5.269 -7.582 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.141 -7.340 -6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.468 -8.322 -7.459 1.00 0.00 H new ATOM 467 N THR A 33 -6.178 -6.915 -7.943 1.00 0.00 N ATOM 468 CA THR A 33 -7.421 -6.995 -8.691 1.00 0.00 C ATOM 469 C THR A 33 -7.846 -5.626 -9.232 1.00 0.00 C ATOM 470 O THR A 33 -8.157 -5.516 -10.418 1.00 0.00 O ATOM 471 CB THR A 33 -8.511 -7.593 -7.786 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.033 -8.769 -7.167 1.00 0.00 O ATOM 473 CG2 THR A 33 -9.769 -7.937 -8.589 1.00 0.00 C ATOM 0 H THR A 33 -6.226 -7.388 -7.041 1.00 0.00 H new ATOM 0 HA THR A 33 -7.270 -7.641 -9.556 1.00 0.00 H new ATOM 0 HB THR A 33 -8.763 -6.847 -7.033 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.682 -8.551 -6.278 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.522 -8.358 -7.923 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.161 -7.033 -9.055 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.520 -8.665 -9.361 1.00 0.00 H new ATOM 481 N ASP A 34 -7.874 -4.602 -8.367 1.00 0.00 N ATOM 482 CA ASP A 34 -8.398 -3.276 -8.695 1.00 0.00 C ATOM 483 C ASP A 34 -8.136 -2.221 -7.605 1.00 0.00 C ATOM 484 O ASP A 34 -8.227 -1.023 -7.867 1.00 0.00 O ATOM 485 CB ASP A 34 -9.911 -3.370 -8.942 1.00 0.00 C ATOM 486 CG ASP A 34 -10.455 -2.063 -9.508 1.00 0.00 C ATOM 487 OD1 ASP A 34 -10.197 -1.807 -10.704 1.00 0.00 O ATOM 488 OD2 ASP A 34 -11.105 -1.332 -8.735 1.00 0.00 O ATOM 0 H ASP A 34 -7.529 -4.676 -7.410 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.868 -2.949 -9.590 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.120 -4.185 -9.635 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.421 -3.606 -8.008 1.00 0.00 H new ATOM 493 N TYR A 35 -7.888 -2.655 -6.366 1.00 0.00 N ATOM 494 CA TYR A 35 -8.039 -1.862 -5.155 1.00 0.00 C ATOM 495 C TYR A 35 -6.836 -0.948 -4.906 1.00 0.00 C ATOM 496 O TYR A 35 -6.091 -1.138 -3.947 1.00 0.00 O ATOM 497 CB TYR A 35 -8.238 -2.866 -4.018 1.00 0.00 C ATOM 498 CG TYR A 35 -8.529 -2.357 -2.621 1.00 0.00 C ATOM 499 CD1 TYR A 35 -9.302 -1.202 -2.390 1.00 0.00 C ATOM 500 CD2 TYR A 35 -8.151 -3.166 -1.537 1.00 0.00 C ATOM 501 CE1 TYR A 35 -9.730 -0.894 -1.088 1.00 0.00 C ATOM 502 CE2 TYR A 35 -8.558 -2.841 -0.237 1.00 0.00 C ATOM 503 CZ TYR A 35 -9.356 -1.711 -0.010 1.00 0.00 C ATOM 504 OH TYR A 35 -9.772 -1.415 1.256 1.00 0.00 O ATOM 0 H TYR A 35 -7.565 -3.604 -6.178 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.889 -1.185 -5.238 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -9.057 -3.526 -4.303 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.339 -3.480 -3.962 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.565 -0.554 -3.213 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -7.544 -4.043 -1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.349 -0.026 -0.916 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.256 -3.463 0.593 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.531 -2.149 1.859 1.00 0.00 H new ATOM 514 N THR A 36 -6.683 0.076 -5.749 1.00 0.00 N ATOM 515 CA THR A 36 -5.706 1.140 -5.562 1.00 0.00 C ATOM 516 C THR A 36 -6.264 2.259 -4.678 1.00 0.00 C ATOM 517 O THR A 36 -5.502 3.061 -4.144 1.00 0.00 O ATOM 518 CB THR A 36 -5.239 1.652 -6.932 1.00 0.00 C ATOM 519 OG1 THR A 36 -4.095 2.467 -6.790 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.325 2.428 -7.682 1.00 0.00 C ATOM 0 H THR A 36 -7.246 0.187 -6.593 1.00 0.00 H new ATOM 0 HA THR A 36 -4.838 0.744 -5.035 1.00 0.00 H new ATOM 0 HB THR A 36 -5.000 0.769 -7.524 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.345 1.925 -6.468 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.935 2.764 -8.643 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.187 1.781 -7.847 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.628 3.293 -7.091 1.00 0.00 H new ATOM 528 N ALA A 37 -7.593 2.317 -4.520 1.00 0.00 N ATOM 529 CA ALA A 37 -8.268 3.321 -3.712 1.00 0.00 C ATOM 530 C ALA A 37 -7.793 3.282 -2.258 1.00 0.00 C ATOM 531 O ALA A 37 -7.500 4.326 -1.675 1.00 0.00 O ATOM 532 CB ALA A 37 -9.780 3.096 -3.789 1.00 0.00 C ATOM 0 H ALA A 37 -8.232 1.654 -4.960 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.024 4.308 -4.106 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -10.291 3.846 -3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.108 3.180 -4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.020 2.102 -3.412 1.00 0.00 H new ATOM 538 N GLU A 38 -7.725 2.078 -1.677 1.00 0.00 N ATOM 539 CA GLU A 38 -7.372 1.873 -0.283 1.00 0.00 C ATOM 540 C GLU A 38 -6.642 0.542 -0.122 1.00 0.00 C ATOM 541 O GLU A 38 -6.579 -0.252 -1.057 1.00 0.00 O ATOM 542 CB GLU A 38 -8.644 1.935 0.583 1.00 0.00 C ATOM 543 CG GLU A 38 -8.743 3.204 1.432 1.00 0.00 C ATOM 544 CD GLU A 38 -7.835 3.146 2.656 1.00 0.00 C ATOM 545 OE1 GLU A 38 -6.620 2.920 2.470 1.00 0.00 O ATOM 546 OE2 GLU A 38 -8.367 3.321 3.772 1.00 0.00 O ATOM 0 H GLU A 38 -7.918 1.211 -2.178 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.697 2.662 0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.518 1.872 -0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.670 1.065 1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.477 4.068 0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.775 3.346 1.753 1.00 0.00 H new ATOM 553 N CYS A 39 -6.090 0.314 1.075 1.00 0.00 N ATOM 554 CA CYS A 39 -5.479 -0.950 1.455 1.00 0.00 C ATOM 555 C CYS A 39 -5.875 -1.279 2.892 1.00 0.00 C ATOM 556 O CYS A 39 -5.434 -0.607 3.824 1.00 0.00 O ATOM 557 CB CYS A 39 -3.957 -0.896 1.310 1.00 0.00 C ATOM 558 SG CYS A 39 -3.201 -2.488 1.727 1.00 0.00 S ATOM 0 H CYS A 39 -6.058 1.017 1.813 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.838 -1.734 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.696 -0.624 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.555 -0.118 1.959 1.00 0.00 H new ATOM 563 N LYS A 40 -6.731 -2.296 3.051 1.00 0.00 N ATOM 564 CA LYS A 40 -7.270 -2.813 4.304 1.00 0.00 C ATOM 565 C LYS A 40 -8.361 -3.823 3.945 1.00 0.00 C ATOM 566 O LYS A 40 -8.990 -3.659 2.902 1.00 0.00 O ATOM 567 CB LYS A 40 -7.808 -1.697 5.216 1.00 0.00 C ATOM 568 CG LYS A 40 -8.688 -0.654 4.510 1.00 0.00 C ATOM 569 CD LYS A 40 -9.157 0.440 5.477 1.00 0.00 C ATOM 570 CE LYS A 40 -8.020 1.119 6.259 1.00 0.00 C ATOM 571 NZ LYS A 40 -6.910 1.549 5.388 1.00 0.00 N ATOM 0 H LYS A 40 -7.087 -2.812 2.247 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.477 -3.293 4.877 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.384 -2.152 6.022 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.963 -1.186 5.678 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.129 -0.201 3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.555 -1.147 4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.699 1.199 4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.861 0.005 6.186 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.416 1.984 6.790 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.640 0.429 7.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.128 1.907 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.578 0.741 4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.240 2.303 4.752 1.00 0.00 H new ATOM 585 N PRO A 41 -8.564 -4.885 4.745 1.00 0.00 N ATOM 586 CA PRO A 41 -9.395 -6.022 4.379 1.00 0.00 C ATOM 587 C PRO A 41 -10.811 -5.589 4.005 1.00 0.00 C ATOM 588 O PRO A 41 -11.572 -5.123 4.852 1.00 0.00 O ATOM 589 CB PRO A 41 -9.350 -6.987 5.569 1.00 0.00 C ATOM 590 CG PRO A 41 -8.878 -6.117 6.732 1.00 0.00 C ATOM 591 CD PRO A 41 -7.953 -5.120 6.041 1.00 0.00 C ATOM 0 HA PRO A 41 -9.022 -6.520 3.484 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -10.330 -7.422 5.768 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -8.665 -7.815 5.386 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -9.710 -5.620 7.232 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -8.354 -6.700 7.489 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -7.870 -4.196 6.613 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.945 -5.522 5.936 1.00 0.00 H new