USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 260 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 Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.376 X(o=-0.38,f=-0.47) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 167:sc= 0 (180deg=-0.0965) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.223) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0448) USER MOD Single : A 30 ASN : amide:sc=-0.00833 X(o=-0.0083,f=-0.0083) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.880 10.670 0.500 1.00 0.00 N ATOM 2 CA TYR A 1 7.398 9.415 1.135 1.00 0.00 C ATOM 3 C TYR A 1 6.106 8.931 0.488 1.00 0.00 C ATOM 4 O TYR A 1 5.436 9.681 -0.222 1.00 0.00 O ATOM 5 CB TYR A 1 7.176 9.678 2.625 1.00 0.00 C ATOM 6 CG TYR A 1 7.556 8.512 3.510 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.854 8.371 3.985 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.618 7.553 3.869 1.00 0.00 C ATOM 9 CE1 TYR A 1 9.206 7.307 4.794 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.962 6.485 4.676 1.00 0.00 C ATOM 11 CZ TYR A 1 8.256 6.367 5.137 1.00 0.00 C ATOM 12 OH TYR A 1 8.603 5.306 5.941 1.00 0.00 O ATOM 0 H1 TYR A 1 8.761 10.976 0.961 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.058 10.501 -0.511 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.159 11.412 0.605 1.00 0.00 H new ATOM 0 HA TYR A 1 8.146 8.634 0.998 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.756 10.552 2.921 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.126 9.921 2.790 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.600 9.105 3.718 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.603 7.643 3.512 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.219 7.212 5.156 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.221 5.747 4.944 1.00 0.00 H new ATOM 0 HH TYR A 1 7.819 4.737 6.088 1.00 0.00 H new ATOM 24 N CYS A 2 5.760 7.672 0.736 1.00 0.00 N ATOM 25 CA CYS A 2 4.546 7.083 0.177 1.00 0.00 C ATOM 26 C CYS A 2 4.645 6.972 -1.340 1.00 0.00 C ATOM 27 O CYS A 2 4.455 7.955 -2.056 1.00 0.00 O ATOM 28 CB CYS A 2 3.314 7.915 0.557 1.00 0.00 C ATOM 29 SG CYS A 2 3.340 8.572 2.256 1.00 0.00 S ATOM 0 H CYS A 2 6.304 7.038 1.321 1.00 0.00 H new ATOM 0 HA CYS A 2 4.439 6.082 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.225 8.748 -0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.423 7.299 0.433 1.00 0.00 H new ATOM 34 N GLN A 3 4.940 5.769 -1.829 1.00 0.00 N ATOM 35 CA GLN A 3 5.057 5.537 -3.265 1.00 0.00 C ATOM 36 C GLN A 3 3.839 6.095 -3.999 1.00 0.00 C ATOM 37 O GLN A 3 3.904 7.173 -4.589 1.00 0.00 O ATOM 38 CB GLN A 3 5.218 4.041 -3.554 1.00 0.00 C ATOM 39 CG GLN A 3 6.297 3.741 -4.578 1.00 0.00 C ATOM 40 CD GLN A 3 6.100 4.503 -5.874 1.00 0.00 C ATOM 41 OE1 GLN A 3 6.579 5.627 -6.027 1.00 0.00 O ATOM 42 NE2 GLN A 3 5.389 3.894 -6.817 1.00 0.00 N ATOM 0 H GLN A 3 5.102 4.943 -1.253 1.00 0.00 H new ATOM 0 HA GLN A 3 5.944 6.056 -3.627 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.454 3.522 -2.625 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.268 3.642 -3.910 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.271 3.992 -4.158 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.306 2.671 -4.788 1.00 0.00 H new ATOM 0 HE21 GLN A 3 5.010 2.962 -6.648 1.00 0.00 H new ATOM 0 HE22 GLN A 3 5.222 4.358 -7.710 1.00 0.00 H new ATOM 51 N LYS A 4 2.726 5.364 -3.940 1.00 0.00 N ATOM 52 CA LYS A 4 1.486 5.797 -4.580 1.00 0.00 C ATOM 53 C LYS A 4 0.468 4.663 -4.637 1.00 0.00 C ATOM 54 O LYS A 4 -0.098 4.367 -5.689 1.00 0.00 O ATOM 55 CB LYS A 4 1.750 6.353 -5.985 1.00 0.00 C ATOM 56 CG LYS A 4 1.517 7.854 -6.093 1.00 0.00 C ATOM 57 CD LYS A 4 0.143 8.251 -5.565 1.00 0.00 C ATOM 58 CE LYS A 4 0.199 8.662 -4.098 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.215 10.079 -3.902 1.00 0.00 N ATOM 0 H LYS A 4 2.659 4.469 -3.455 1.00 0.00 H new ATOM 0 HA LYS A 4 1.068 6.598 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.779 6.131 -6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.105 5.840 -6.698 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.289 8.383 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.610 8.163 -7.134 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.251 9.076 -6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.547 7.416 -5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.450 8.010 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.212 8.524 -3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.163 10.319 -2.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.420 10.704 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.191 10.205 -4.238 1.00 0.00 H new ATOM 73 N TRP A 5 0.230 4.050 -3.486 1.00 0.00 N ATOM 74 CA TRP A 5 -0.734 2.961 -3.372 1.00 0.00 C ATOM 75 C TRP A 5 -0.415 1.805 -4.322 1.00 0.00 C ATOM 76 O TRP A 5 0.220 1.983 -5.362 1.00 0.00 O ATOM 77 CB TRP A 5 -2.148 3.486 -3.642 1.00 0.00 C ATOM 78 CG TRP A 5 -3.201 2.419 -3.636 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.561 1.627 -2.583 1.00 0.00 C ATOM 80 CD2 TRP A 5 -4.033 2.027 -4.735 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.563 0.767 -2.961 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.871 0.994 -4.277 1.00 0.00 C ATOM 83 CE3 TRP A 5 -4.149 2.451 -6.062 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -5.812 0.378 -5.099 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -5.084 1.839 -6.876 1.00 0.00 C ATOM 86 CH2 TRP A 5 -5.905 0.814 -6.392 1.00 0.00 C ATOM 0 H TRP A 5 0.695 4.290 -2.610 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.672 2.574 -2.355 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.398 4.234 -2.889 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.160 3.990 -4.608 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.122 1.671 -1.597 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.006 0.072 -2.360 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.520 3.242 -6.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.445 -0.415 -4.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.183 2.157 -7.903 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.627 0.358 -7.053 1.00 0.00 H new ATOM 97 N MET A 6 -0.884 0.621 -3.944 1.00 0.00 N ATOM 98 CA MET A 6 -0.700 -0.603 -4.723 1.00 0.00 C ATOM 99 C MET A 6 0.689 -0.718 -5.352 1.00 0.00 C ATOM 100 O MET A 6 0.851 -1.373 -6.382 1.00 0.00 O ATOM 101 CB MET A 6 -1.772 -0.699 -5.810 1.00 0.00 C ATOM 102 CG MET A 6 -2.969 -1.548 -5.410 1.00 0.00 C ATOM 103 SD MET A 6 -4.128 -1.798 -6.768 1.00 0.00 S ATOM 104 CE MET A 6 -5.123 -3.140 -6.122 1.00 0.00 C ATOM 0 H MET A 6 -1.408 0.480 -3.080 1.00 0.00 H new ATOM 0 HA MET A 6 -0.797 -1.433 -4.023 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.116 0.305 -6.059 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.326 -1.117 -6.713 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.619 -2.517 -5.053 1.00 0.00 H new ATOM 0 HG3 MET A 6 -3.487 -1.070 -4.579 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.018 -3.256 -6.733 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.546 -4.064 -6.144 1.00 0.00 H new ATOM 0 HE3 MET A 6 -5.412 -2.917 -5.095 1.00 0.00 H new ATOM 114 N TRP A 7 1.694 -0.120 -4.724 1.00 0.00 N ATOM 115 CA TRP A 7 3.054 -0.217 -5.238 1.00 0.00 C ATOM 116 C TRP A 7 3.704 -1.484 -4.664 1.00 0.00 C ATOM 117 O TRP A 7 3.096 -2.151 -3.832 1.00 0.00 O ATOM 118 CB TRP A 7 3.847 1.061 -4.911 1.00 0.00 C ATOM 119 CG TRP A 7 4.657 0.986 -3.659 1.00 0.00 C ATOM 120 CD1 TRP A 7 4.250 1.289 -2.396 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.020 0.584 -3.559 1.00 0.00 C ATOM 122 NE1 TRP A 7 5.282 1.096 -1.511 1.00 0.00 N ATOM 123 CE2 TRP A 7 6.380 0.657 -2.203 1.00 0.00 C ATOM 124 CE3 TRP A 7 6.969 0.167 -4.489 1.00 0.00 C ATOM 125 CZ2 TRP A 7 7.654 0.321 -1.757 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.230 -0.166 -4.047 1.00 0.00 C ATOM 127 CH2 TRP A 7 8.563 -0.089 -2.693 1.00 0.00 C ATOM 0 H TRP A 7 1.596 0.430 -3.870 1.00 0.00 H new ATOM 0 HA TRP A 7 3.048 -0.300 -6.325 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.512 1.284 -5.746 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.149 1.894 -4.828 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.261 1.631 -2.129 1.00 0.00 H new ATOM 0 HE1 TRP A 7 5.238 1.254 -0.504 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.720 0.106 -5.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.916 0.382 -0.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.974 -0.492 -4.759 1.00 0.00 H new ATOM 0 HH2 TRP A 7 9.560 -0.359 -2.378 1.00 0.00 H new ATOM 138 N THR A 8 4.900 -1.848 -5.123 1.00 0.00 N ATOM 139 CA THR A 8 5.535 -3.078 -4.636 1.00 0.00 C ATOM 140 C THR A 8 6.031 -2.965 -3.202 1.00 0.00 C ATOM 141 O THR A 8 6.720 -2.020 -2.831 1.00 0.00 O ATOM 142 CB THR A 8 6.664 -3.535 -5.558 1.00 0.00 C ATOM 143 OG1 THR A 8 7.046 -4.864 -5.253 1.00 0.00 O ATOM 144 CG2 THR A 8 7.903 -2.678 -5.484 1.00 0.00 C ATOM 0 H THR A 8 5.440 -1.327 -5.814 1.00 0.00 H new ATOM 0 HA THR A 8 4.753 -3.837 -4.645 1.00 0.00 H new ATOM 0 HB THR A 8 6.255 -3.452 -6.565 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.769 -5.143 -5.853 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.657 -3.068 -6.168 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.655 -1.654 -5.764 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.294 -2.691 -4.467 1.00 0.00 H new ATOM 152 N CYS A 9 5.655 -3.960 -2.405 1.00 0.00 N ATOM 153 CA CYS A 9 6.040 -4.020 -0.994 1.00 0.00 C ATOM 154 C CYS A 9 7.475 -4.519 -0.847 1.00 0.00 C ATOM 155 O CYS A 9 7.943 -5.330 -1.646 1.00 0.00 O ATOM 156 CB CYS A 9 5.081 -4.935 -0.218 1.00 0.00 C ATOM 157 SG CYS A 9 5.540 -5.228 1.527 1.00 0.00 S ATOM 0 H CYS A 9 5.079 -4.743 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 9 5.980 -3.013 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.082 -4.499 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.025 -5.896 -0.730 1.00 0.00 H new ATOM 162 N ASP A 10 8.168 -4.032 0.178 1.00 0.00 N ATOM 163 CA ASP A 10 9.550 -4.435 0.420 1.00 0.00 C ATOM 164 C ASP A 10 9.902 -4.323 1.900 1.00 0.00 C ATOM 165 O ASP A 10 9.029 -4.089 2.737 1.00 0.00 O ATOM 166 CB ASP A 10 10.505 -3.575 -0.413 1.00 0.00 C ATOM 167 CG ASP A 10 10.454 -2.111 -0.024 1.00 0.00 C ATOM 168 OD1 ASP A 10 9.400 -1.665 0.476 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.469 -1.410 -0.220 1.00 0.00 O ATOM 0 H ASP A 10 7.798 -3.361 0.851 1.00 0.00 H new ATOM 0 HA ASP A 10 9.656 -5.478 0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.523 -3.945 -0.291 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.254 -3.676 -1.469 1.00 0.00 H new ATOM 174 N GLU A 11 11.185 -4.488 2.218 1.00 0.00 N ATOM 175 CA GLU A 11 11.648 -4.400 3.600 1.00 0.00 C ATOM 176 C GLU A 11 11.126 -3.128 4.259 1.00 0.00 C ATOM 177 O GLU A 11 10.838 -3.107 5.456 1.00 0.00 O ATOM 178 CB GLU A 11 13.176 -4.426 3.651 1.00 0.00 C ATOM 179 CG GLU A 11 13.835 -3.457 2.684 1.00 0.00 C ATOM 180 CD GLU A 11 15.058 -4.046 2.010 1.00 0.00 C ATOM 181 OE1 GLU A 11 14.892 -4.772 1.008 1.00 0.00 O ATOM 182 OE2 GLU A 11 16.182 -3.783 2.486 1.00 0.00 O ATOM 0 H GLU A 11 11.920 -4.683 1.538 1.00 0.00 H new ATOM 0 HA GLU A 11 11.262 -5.260 4.147 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.501 -4.192 4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.521 -5.436 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.113 -3.161 1.923 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.121 -2.552 3.221 1.00 0.00 H new ATOM 189 N GLU A 12 10.994 -2.075 3.461 1.00 0.00 N ATOM 190 CA GLU A 12 10.492 -0.800 3.950 1.00 0.00 C ATOM 191 C GLU A 12 9.600 -0.145 2.901 1.00 0.00 C ATOM 192 O GLU A 12 10.087 0.470 1.953 1.00 0.00 O ATOM 193 CB GLU A 12 11.653 0.130 4.305 1.00 0.00 C ATOM 194 CG GLU A 12 12.756 -0.550 5.100 1.00 0.00 C ATOM 195 CD GLU A 12 14.025 0.277 5.161 1.00 0.00 C ATOM 196 OE1 GLU A 12 14.819 0.217 4.198 1.00 0.00 O ATOM 197 OE2 GLU A 12 14.225 0.985 6.170 1.00 0.00 O ATOM 0 H GLU A 12 11.229 -2.081 2.469 1.00 0.00 H new ATOM 0 HA GLU A 12 9.903 -0.983 4.849 1.00 0.00 H new ATOM 0 HB2 GLU A 12 12.076 0.536 3.386 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.270 0.973 4.879 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.403 -0.742 6.113 1.00 0.00 H new ATOM 0 HG3 GLU A 12 12.979 -1.518 4.651 1.00 0.00 H new ATOM 204 N ARG A 13 8.292 -0.289 3.077 1.00 0.00 N ATOM 205 CA ARG A 13 7.327 0.277 2.147 1.00 0.00 C ATOM 206 C ARG A 13 7.164 1.780 2.370 1.00 0.00 C ATOM 207 O ARG A 13 6.633 2.213 3.392 1.00 0.00 O ATOM 208 CB ARG A 13 5.981 -0.434 2.301 1.00 0.00 C ATOM 209 CG ARG A 13 5.352 -0.838 0.979 1.00 0.00 C ATOM 210 CD ARG A 13 3.872 -0.477 0.927 1.00 0.00 C ATOM 211 NE ARG A 13 3.024 -1.618 0.595 1.00 0.00 N ATOM 212 CZ ARG A 13 3.080 -2.271 -0.555 1.00 0.00 C ATOM 213 NH1 ARG A 13 3.928 -1.895 -1.499 1.00 0.00 N ATOM 214 NH2 ARG A 13 2.274 -3.298 -0.769 1.00 0.00 N ATOM 0 H ARG A 13 7.876 -0.795 3.859 1.00 0.00 H new ATOM 0 HA ARG A 13 7.697 0.128 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.118 -1.324 2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.293 0.220 2.836 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.876 -0.345 0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.470 -1.912 0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.567 -0.072 1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.720 0.310 0.188 1.00 0.00 H new ATOM 0 HE ARG A 13 2.347 -1.931 1.291 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.544 -1.097 -1.343 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.966 -2.403 -2.383 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.611 -3.585 -0.049 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.315 -3.803 -1.654 1.00 0.00 H new ATOM 228 N LYS A 14 7.621 2.568 1.400 1.00 0.00 N ATOM 229 CA LYS A 14 7.526 4.024 1.483 1.00 0.00 C ATOM 230 C LYS A 14 6.078 4.467 1.655 1.00 0.00 C ATOM 231 O LYS A 14 5.811 5.552 2.169 1.00 0.00 O ATOM 232 CB LYS A 14 8.120 4.668 0.229 1.00 0.00 C ATOM 233 CG LYS A 14 9.638 4.606 0.174 1.00 0.00 C ATOM 234 CD LYS A 14 10.125 3.203 -0.146 1.00 0.00 C ATOM 235 CE LYS A 14 11.587 3.201 -0.558 1.00 0.00 C ATOM 236 NZ LYS A 14 12.425 4.022 0.359 1.00 0.00 N ATOM 0 H LYS A 14 8.061 2.223 0.547 1.00 0.00 H new ATOM 0 HA LYS A 14 8.093 4.349 2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.712 4.172 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.805 5.711 0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.005 5.301 -0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.052 4.927 1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.991 2.563 0.726 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.519 2.781 -0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.959 2.177 -0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.678 3.585 -1.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.430 3.810 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.250 5.031 0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.181 3.799 1.345 1.00 0.00 H new ATOM 250 N CYS A 15 5.153 3.612 1.219 1.00 0.00 N ATOM 251 CA CYS A 15 3.716 3.882 1.311 1.00 0.00 C ATOM 252 C CYS A 15 3.365 4.681 2.564 1.00 0.00 C ATOM 253 O CYS A 15 4.053 4.591 3.581 1.00 0.00 O ATOM 254 CB CYS A 15 2.946 2.566 1.335 1.00 0.00 C ATOM 255 SG CYS A 15 1.857 2.297 -0.099 1.00 0.00 S ATOM 0 H CYS A 15 5.377 2.713 0.792 1.00 0.00 H new ATOM 0 HA CYS A 15 3.438 4.473 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.660 1.744 1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.344 2.529 2.243 1.00 0.00 H new ATOM 260 N CYS A 16 2.284 5.446 2.492 1.00 0.00 N ATOM 261 CA CYS A 16 1.844 6.237 3.630 1.00 0.00 C ATOM 262 C CYS A 16 1.336 5.328 4.749 1.00 0.00 C ATOM 263 O CYS A 16 1.354 4.103 4.620 1.00 0.00 O ATOM 264 CB CYS A 16 0.756 7.225 3.204 1.00 0.00 C ATOM 265 SG CYS A 16 1.377 8.868 2.700 1.00 0.00 S ATOM 0 H CYS A 16 1.699 5.535 1.661 1.00 0.00 H new ATOM 0 HA CYS A 16 2.695 6.803 4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.195 6.793 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.056 7.353 4.030 1.00 0.00 H new ATOM 270 N GLU A 17 0.897 5.931 5.848 1.00 0.00 N ATOM 271 CA GLU A 17 0.403 5.170 6.994 1.00 0.00 C ATOM 272 C GLU A 17 -1.038 4.691 6.793 1.00 0.00 C ATOM 273 O GLU A 17 -1.639 4.124 7.705 1.00 0.00 O ATOM 274 CB GLU A 17 0.494 6.022 8.262 1.00 0.00 C ATOM 275 CG GLU A 17 -0.025 5.320 9.506 1.00 0.00 C ATOM 276 CD GLU A 17 0.739 5.709 10.756 1.00 0.00 C ATOM 277 OE1 GLU A 17 0.634 6.881 11.175 1.00 0.00 O ATOM 278 OE2 GLU A 17 1.441 4.841 11.317 1.00 0.00 O ATOM 0 H GLU A 17 0.872 6.943 5.971 1.00 0.00 H new ATOM 0 HA GLU A 17 1.032 4.285 7.094 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.533 6.308 8.423 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.070 6.942 8.112 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.080 5.559 9.640 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.042 4.241 9.365 1.00 0.00 H new ATOM 285 N GLY A 18 -1.592 4.921 5.608 1.00 0.00 N ATOM 286 CA GLY A 18 -2.957 4.503 5.342 1.00 0.00 C ATOM 287 C GLY A 18 -3.047 3.301 4.418 1.00 0.00 C ATOM 288 O GLY A 18 -4.035 3.141 3.701 1.00 0.00 O ATOM 0 H GLY A 18 -1.124 5.387 4.830 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.447 4.265 6.286 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.505 5.335 4.899 1.00 0.00 H new ATOM 292 N LEU A 19 -2.020 2.454 4.427 1.00 0.00 N ATOM 293 CA LEU A 19 -2.012 1.268 3.574 1.00 0.00 C ATOM 294 C LEU A 19 -1.277 0.104 4.243 1.00 0.00 C ATOM 295 O LEU A 19 -0.590 0.285 5.247 1.00 0.00 O ATOM 296 CB LEU A 19 -1.368 1.591 2.225 1.00 0.00 C ATOM 297 CG LEU A 19 -2.043 2.718 1.436 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.105 3.265 0.373 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.334 2.224 0.802 1.00 0.00 C ATOM 0 H LEU A 19 -1.190 2.565 5.010 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.047 0.965 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.325 1.860 2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.370 0.689 1.614 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.284 3.524 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.603 4.064 -0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.206 3.657 0.848 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.832 2.467 -0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.800 3.037 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.114 1.399 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.014 1.881 1.582 1.00 0.00 H new ATOM 311 N VAL A 20 -1.436 -1.094 3.677 1.00 0.00 N ATOM 312 CA VAL A 20 -0.797 -2.294 4.213 1.00 0.00 C ATOM 313 C VAL A 20 0.238 -2.853 3.236 1.00 0.00 C ATOM 314 O VAL A 20 0.263 -2.474 2.065 1.00 0.00 O ATOM 315 CB VAL A 20 -1.835 -3.391 4.527 1.00 0.00 C ATOM 316 CG1 VAL A 20 -1.239 -4.451 5.439 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.085 -2.787 5.151 1.00 0.00 C ATOM 0 H VAL A 20 -2.004 -1.257 2.845 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.298 -2.000 5.136 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.119 -3.869 3.589 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.988 -5.215 5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.379 -4.910 4.950 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.921 -3.990 6.374 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.804 -3.578 5.364 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.820 -2.278 6.078 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.528 -2.071 4.458 1.00 0.00 H new ATOM 327 N CYS A 21 1.096 -3.749 3.725 1.00 0.00 N ATOM 328 CA CYS A 21 2.136 -4.347 2.889 1.00 0.00 C ATOM 329 C CYS A 21 1.833 -5.805 2.555 1.00 0.00 C ATOM 330 O CYS A 21 1.936 -6.687 3.408 1.00 0.00 O ATOM 331 CB CYS A 21 3.498 -4.255 3.580 1.00 0.00 C ATOM 332 SG CYS A 21 4.827 -3.603 2.517 1.00 0.00 S ATOM 0 H CYS A 21 1.091 -4.075 4.691 1.00 0.00 H new ATOM 0 HA CYS A 21 2.159 -3.783 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.405 -3.618 4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.782 -5.246 3.933 1.00 0.00 H new ATOM 337 N ARG A 22 1.486 -6.049 1.298 1.00 0.00 N ATOM 338 CA ARG A 22 1.194 -7.392 0.818 1.00 0.00 C ATOM 339 C ARG A 22 1.069 -7.368 -0.699 1.00 0.00 C ATOM 340 O ARG A 22 0.026 -6.995 -1.234 1.00 0.00 O ATOM 341 CB ARG A 22 -0.095 -7.921 1.447 1.00 0.00 C ATOM 342 CG ARG A 22 0.127 -8.672 2.749 1.00 0.00 C ATOM 343 CD ARG A 22 -0.859 -9.820 2.904 1.00 0.00 C ATOM 344 NE ARG A 22 -2.159 -9.363 3.390 1.00 0.00 N ATOM 345 CZ ARG A 22 -3.239 -10.139 3.459 1.00 0.00 C ATOM 346 NH1 ARG A 22 -3.179 -11.408 3.075 1.00 0.00 N ATOM 347 NH2 ARG A 22 -4.382 -9.643 3.912 1.00 0.00 N ATOM 0 H ARG A 22 1.399 -5.324 0.585 1.00 0.00 H new ATOM 0 HA ARG A 22 2.008 -8.057 1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.770 -7.085 1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.592 -8.582 0.736 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.146 -9.059 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.023 -7.985 3.589 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.986 -10.321 1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.452 -10.557 3.596 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.244 -8.393 3.694 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.302 -11.794 2.725 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.010 -11.997 3.130 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.433 -8.668 4.207 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.210 -10.236 3.965 1.00 0.00 H new ATOM 361 N LEU A 23 2.142 -7.753 -1.386 1.00 0.00 N ATOM 362 CA LEU A 23 2.161 -7.754 -2.846 1.00 0.00 C ATOM 363 C LEU A 23 2.095 -6.323 -3.380 1.00 0.00 C ATOM 364 O LEU A 23 3.012 -5.859 -4.057 1.00 0.00 O ATOM 365 CB LEU A 23 1.000 -8.585 -3.404 1.00 0.00 C ATOM 366 CG LEU A 23 1.395 -9.950 -3.971 1.00 0.00 C ATOM 367 CD1 LEU A 23 2.439 -9.790 -5.066 1.00 0.00 C ATOM 368 CD2 LEU A 23 1.915 -10.854 -2.863 1.00 0.00 C ATOM 0 H LEU A 23 3.010 -8.069 -0.954 1.00 0.00 H new ATOM 0 HA LEU A 23 3.096 -8.207 -3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.267 -8.736 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.507 -8.011 -4.189 1.00 0.00 H new ATOM 0 HG LEU A 23 0.510 -10.414 -4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.708 -10.771 -5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.032 -9.177 -5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.326 -9.307 -4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.192 -11.821 -3.282 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.789 -10.396 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.137 -10.993 -2.112 1.00 0.00 H new ATOM 380 N TRP A 24 1.009 -5.627 -3.057 1.00 0.00 N ATOM 381 CA TRP A 24 0.824 -4.248 -3.483 1.00 0.00 C ATOM 382 C TRP A 24 -0.002 -3.488 -2.447 1.00 0.00 C ATOM 383 O TRP A 24 -0.939 -4.036 -1.867 1.00 0.00 O ATOM 384 CB TRP A 24 0.138 -4.196 -4.849 1.00 0.00 C ATOM 385 CG TRP A 24 -1.099 -5.037 -4.926 1.00 0.00 C ATOM 386 CD1 TRP A 24 -2.267 -4.843 -4.245 1.00 0.00 C ATOM 387 CD2 TRP A 24 -1.291 -6.209 -5.728 1.00 0.00 C ATOM 388 NE1 TRP A 24 -3.173 -5.823 -4.575 1.00 0.00 N ATOM 389 CE2 TRP A 24 -2.598 -6.671 -5.483 1.00 0.00 C ATOM 390 CE3 TRP A 24 -0.485 -6.910 -6.629 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -3.116 -7.804 -6.108 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -1.001 -8.033 -7.249 1.00 0.00 C ATOM 393 CH2 TRP A 24 -2.305 -8.470 -6.986 1.00 0.00 C ATOM 0 H TRP A 24 0.241 -6.000 -2.499 1.00 0.00 H new ATOM 0 HA TRP A 24 1.802 -3.776 -3.571 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.120 -3.162 -5.079 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.841 -4.527 -5.613 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.452 -4.038 -3.549 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.120 -5.905 -4.204 1.00 0.00 H new ATOM 0 HE3 TRP A 24 0.522 -6.581 -6.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.121 -8.144 -5.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -0.388 -8.582 -7.948 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -2.678 -9.351 -7.487 1.00 0.00 H new ATOM 404 N CYS A 25 0.354 -2.228 -2.205 1.00 0.00 N ATOM 405 CA CYS A 25 -0.353 -1.410 -1.223 1.00 0.00 C ATOM 406 C CYS A 25 -1.859 -1.415 -1.473 1.00 0.00 C ATOM 407 O CYS A 25 -2.331 -0.939 -2.505 1.00 0.00 O ATOM 408 CB CYS A 25 0.180 0.026 -1.235 1.00 0.00 C ATOM 409 SG CYS A 25 0.941 0.539 0.338 1.00 0.00 S ATOM 0 H CYS A 25 1.125 -1.753 -2.674 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.173 -1.846 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.916 0.124 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.639 0.706 -1.471 1.00 0.00 H new ATOM 414 N LYS A 26 -2.607 -1.958 -0.517 1.00 0.00 N ATOM 415 CA LYS A 26 -4.059 -2.028 -0.629 1.00 0.00 C ATOM 416 C LYS A 26 -4.729 -1.221 0.478 1.00 0.00 C ATOM 417 O LYS A 26 -4.229 -1.153 1.600 1.00 0.00 O ATOM 418 CB LYS A 26 -4.526 -3.483 -0.568 1.00 0.00 C ATOM 419 CG LYS A 26 -4.585 -4.160 -1.928 1.00 0.00 C ATOM 420 CD LYS A 26 -5.731 -5.156 -2.005 1.00 0.00 C ATOM 421 CE LYS A 26 -5.571 -6.271 -0.984 1.00 0.00 C ATOM 422 NZ LYS A 26 -4.429 -7.168 -1.316 1.00 0.00 N ATOM 0 H LYS A 26 -2.231 -2.356 0.344 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.346 -1.601 -1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.853 -4.045 0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.514 -3.520 -0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.704 -3.406 -2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.643 -4.672 -2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.675 -4.639 -1.835 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.777 -5.583 -3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.418 -5.839 0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.490 -6.855 -0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.415 -7.971 -0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.536 -7.521 -2.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.537 -6.639 -1.236 1.00 0.00 H new ATOM 436 N ARG A 27 -5.864 -0.609 0.154 1.00 0.00 N ATOM 437 CA ARG A 27 -6.605 0.194 1.121 1.00 0.00 C ATOM 438 C ARG A 27 -7.947 -0.451 1.451 1.00 0.00 C ATOM 439 O ARG A 27 -8.272 -1.525 0.943 1.00 0.00 O ATOM 440 CB ARG A 27 -6.823 1.610 0.583 1.00 0.00 C ATOM 441 CG ARG A 27 -7.166 1.656 -0.898 1.00 0.00 C ATOM 442 CD ARG A 27 -8.411 0.840 -1.208 1.00 0.00 C ATOM 443 NE ARG A 27 -9.128 1.356 -2.371 1.00 0.00 N ATOM 444 CZ ARG A 27 -9.714 2.551 -2.412 1.00 0.00 C ATOM 445 NH1 ARG A 27 -9.670 3.355 -1.357 1.00 0.00 N ATOM 446 NH2 ARG A 27 -10.344 2.944 -3.510 1.00 0.00 N ATOM 0 H ARG A 27 -6.291 -0.654 -0.771 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.015 0.249 2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.626 2.084 1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.922 2.198 0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.322 2.690 -1.204 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.326 1.275 -1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.129 -0.198 -1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.073 0.846 -0.342 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.183 0.766 -3.201 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.186 3.059 -0.510 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.120 4.269 -1.394 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.380 2.331 -4.324 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.793 3.860 -3.541 1.00 0.00 H new ATOM 460 N ILE A 28 -8.723 0.211 2.302 1.00 0.00 N ATOM 461 CA ILE A 28 -10.031 -0.298 2.700 1.00 0.00 C ATOM 462 C ILE A 28 -11.149 0.532 2.077 1.00 0.00 C ATOM 463 O ILE A 28 -11.038 1.752 1.960 1.00 0.00 O ATOM 464 CB ILE A 28 -10.213 -0.312 4.239 1.00 0.00 C ATOM 465 CG1 ILE A 28 -8.930 0.121 4.958 1.00 0.00 C ATOM 466 CG2 ILE A 28 -10.635 -1.697 4.707 1.00 0.00 C ATOM 467 CD1 ILE A 28 -8.764 1.623 5.044 1.00 0.00 C ATOM 0 H ILE A 28 -8.469 1.101 2.730 1.00 0.00 H new ATOM 0 HA ILE A 28 -10.085 -1.325 2.338 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.996 0.404 4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -8.929 -0.295 5.966 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.071 -0.302 4.438 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -10.759 -1.693 5.790 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -11.579 -1.969 4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.869 -2.423 4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -7.836 1.857 5.565 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.732 2.044 4.039 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.604 2.051 5.590 1.00 0.00 H new ATOM 479 N ILE A 29 -12.225 -0.138 1.678 1.00 0.00 N ATOM 480 CA ILE A 29 -13.362 0.539 1.067 1.00 0.00 C ATOM 481 C ILE A 29 -14.521 0.661 2.050 1.00 0.00 C ATOM 482 O ILE A 29 -14.599 -0.081 3.029 1.00 0.00 O ATOM 483 CB ILE A 29 -13.849 -0.204 -0.192 1.00 0.00 C ATOM 484 CG1 ILE A 29 -12.664 -0.564 -1.091 1.00 0.00 C ATOM 485 CG2 ILE A 29 -14.857 0.647 -0.952 1.00 0.00 C ATOM 486 CD1 ILE A 29 -11.831 0.630 -1.502 1.00 0.00 C ATOM 0 H ILE A 29 -12.333 -1.148 1.767 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.022 1.535 0.783 1.00 0.00 H new ATOM 0 HB ILE A 29 -14.340 -1.127 0.117 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.027 -1.279 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -13.036 -1.062 -1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -15.192 0.109 -1.839 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -15.713 0.857 -0.310 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.389 1.585 -1.252 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.010 0.299 -2.138 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.453 1.336 -2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.429 1.116 -0.613 1.00 0.00 H new ATOM 498 N ASN A 30 -15.421 1.602 1.782 1.00 0.00 N ATOM 499 CA ASN A 30 -16.578 1.820 2.643 1.00 0.00 C ATOM 500 C ASN A 30 -17.592 0.693 2.489 1.00 0.00 C ATOM 501 O ASN A 30 -18.071 0.136 3.478 1.00 0.00 O ATOM 502 CB ASN A 30 -17.235 3.163 2.316 1.00 0.00 C ATOM 503 CG ASN A 30 -16.233 4.298 2.252 1.00 0.00 C ATOM 504 OD1 ASN A 30 -15.727 4.753 3.278 1.00 0.00 O ATOM 505 ND2 ASN A 30 -15.942 4.763 1.042 1.00 0.00 N ATOM 0 H ASN A 30 -15.371 2.225 0.976 1.00 0.00 H new ATOM 0 HA ASN A 30 -16.234 1.833 3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -17.755 3.087 1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -17.988 3.389 3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.275 5.527 0.936 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.386 4.356 0.219 1.00 0.00 H new ATOM 512 N MET A 31 -17.916 0.360 1.244 1.00 0.00 N ATOM 513 CA MET A 31 -18.874 -0.702 0.961 1.00 0.00 C ATOM 514 C MET A 31 -18.334 -1.654 -0.100 1.00 0.00 C ATOM 515 O MET A 31 -17.775 -2.706 0.277 1.00 0.00 O ATOM 516 CB MET A 31 -20.206 -0.107 0.500 1.00 0.00 C ATOM 517 CG MET A 31 -21.334 -1.123 0.429 1.00 0.00 C ATOM 518 SD MET A 31 -22.454 -0.822 -0.952 1.00 0.00 S ATOM 519 CE MET A 31 -22.522 -2.451 -1.693 1.00 0.00 C ATOM 520 OXT MET A 31 -18.473 -1.340 -1.301 1.00 0.00 O ATOM 0 H MET A 31 -17.529 0.811 0.415 1.00 0.00 H new ATOM 0 HA MET A 31 -19.035 -1.266 1.880 1.00 0.00 H new ATOM 0 HB2 MET A 31 -20.492 0.694 1.182 1.00 0.00 H new ATOM 0 HB3 MET A 31 -20.072 0.344 -0.483 1.00 0.00 H new ATOM 0 HG2 MET A 31 -20.911 -2.124 0.338 1.00 0.00 H new ATOM 0 HG3 MET A 31 -21.898 -1.099 1.361 1.00 0.00 H new ATOM 0 HE1 MET A 31 -23.178 -2.428 -2.563 1.00 0.00 H new ATOM 0 HE2 MET A 31 -21.521 -2.753 -2.001 1.00 0.00 H new ATOM 0 HE3 MET A 31 -22.908 -3.165 -0.966 1.00 0.00 H new TER 530 MET A 31