USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=7 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 Set 1.1: A 3 GLN :FLIP amide:sc= -3.49! F(o=-4.4,f=-3.8!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -151:sc= -0.304 (180deg=-0.911) USER MOD Single : A 1 TYR N :NH3+ -140:sc= 0.0462 (180deg=0) USER MOD Single : A 1 TYR OH : rot -148:sc= 1.16 USER MOD Single : A 4 LYS NZ :NH3+ -139:sc= -2.34 (180deg=-5.89!) USER MOD Single : A 6 MET CE :methyl -163:sc= -0.137 (180deg=-0.494) USER MOD Single : A 8 THR OG1 : rot 88:sc= 1.2 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.398 K(o=0.4,f=-3.4!) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.693 10.325 2.033 1.00 0.00 N ATOM 2 CA TYR A 1 7.192 8.926 1.993 1.00 0.00 C ATOM 3 C TYR A 1 5.937 8.814 1.135 1.00 0.00 C ATOM 4 O TYR A 1 5.434 9.813 0.620 1.00 0.00 O ATOM 5 CB TYR A 1 6.896 8.474 3.424 1.00 0.00 C ATOM 6 CG TYR A 1 7.281 7.038 3.698 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.609 6.633 3.650 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.317 6.086 4.005 1.00 0.00 C ATOM 9 CE1 TYR A 1 8.965 5.321 3.899 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.665 4.772 4.256 1.00 0.00 C ATOM 11 CZ TYR A 1 7.990 4.395 4.202 1.00 0.00 C ATOM 12 OH TYR A 1 8.341 3.088 4.450 1.00 0.00 O ATOM 0 H1 TYR A 1 8.732 10.323 1.981 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.307 10.855 1.226 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.392 10.776 2.920 1.00 0.00 H new ATOM 0 HA TYR A 1 7.953 8.286 1.546 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.429 9.123 4.119 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.832 8.600 3.623 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.376 7.356 3.414 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.278 6.377 4.048 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.002 5.023 3.856 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.903 4.044 4.493 1.00 0.00 H new ATOM 0 HH TYR A 1 7.619 2.494 4.157 1.00 0.00 H new ATOM 24 N CYS A 2 5.436 7.591 0.982 1.00 0.00 N ATOM 25 CA CYS A 2 4.238 7.344 0.183 1.00 0.00 C ATOM 26 C CYS A 2 4.530 7.538 -1.300 1.00 0.00 C ATOM 27 O CYS A 2 4.514 8.661 -1.803 1.00 0.00 O ATOM 28 CB CYS A 2 3.091 8.270 0.606 1.00 0.00 C ATOM 29 SG CYS A 2 3.025 8.628 2.392 1.00 0.00 S ATOM 0 H CYS A 2 5.841 6.754 1.401 1.00 0.00 H new ATOM 0 HA CYS A 2 3.935 6.311 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.182 9.211 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.146 7.818 0.304 1.00 0.00 H new ATOM 34 N GLN A 3 4.792 6.438 -1.998 1.00 0.00 N ATOM 35 CA GLN A 3 5.083 6.498 -3.424 1.00 0.00 C ATOM 36 C GLN A 3 3.829 6.864 -4.217 1.00 0.00 C ATOM 37 O GLN A 3 3.763 7.932 -4.825 1.00 0.00 O ATOM 38 CB GLN A 3 5.661 5.165 -3.913 1.00 0.00 C ATOM 39 CG GLN A 3 7.163 5.202 -4.122 1.00 0.00 C ATOM 40 CD GLN A 3 7.723 3.869 -4.577 1.00 0.00 C ATOM 41 OE1 GLN A 3 9.023 3.834 -4.846 1.00 0.00 O flip ATOM 42 NE2 GLN A 3 6.995 2.883 -4.687 1.00 0.00 N flip ATOM 0 H GLN A 3 4.809 5.499 -1.601 1.00 0.00 H new ATOM 0 HA GLN A 3 5.829 7.276 -3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.421 4.386 -3.189 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.178 4.889 -4.850 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.404 5.965 -4.863 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.648 5.497 -3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.001 2.956 -4.469 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.385 1.993 -4.996 1.00 0.00 H new ATOM 51 N LYS A 4 2.836 5.978 -4.203 1.00 0.00 N ATOM 52 CA LYS A 4 1.585 6.230 -4.922 1.00 0.00 C ATOM 53 C LYS A 4 0.559 5.123 -4.681 1.00 0.00 C ATOM 54 O LYS A 4 -0.221 4.789 -5.574 1.00 0.00 O ATOM 55 CB LYS A 4 1.856 6.364 -6.425 1.00 0.00 C ATOM 56 CG LYS A 4 2.208 5.049 -7.107 1.00 0.00 C ATOM 57 CD LYS A 4 3.509 4.476 -6.573 1.00 0.00 C ATOM 58 CE LYS A 4 3.264 3.443 -5.480 1.00 0.00 C ATOM 59 NZ LYS A 4 3.125 2.070 -6.039 1.00 0.00 N ATOM 0 H LYS A 4 2.870 5.087 -3.708 1.00 0.00 H new ATOM 0 HA LYS A 4 1.170 7.163 -4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.975 6.788 -6.907 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.672 7.070 -6.576 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.403 4.331 -6.953 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.293 5.207 -8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.066 4.017 -7.389 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.127 5.283 -6.179 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.089 3.464 -4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.361 3.704 -4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.358 1.570 -5.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.904 2.129 -7.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.016 1.550 -5.909 1.00 0.00 H new ATOM 73 N TRP A 5 0.558 4.552 -3.479 1.00 0.00 N ATOM 74 CA TRP A 5 -0.380 3.483 -3.150 1.00 0.00 C ATOM 75 C TRP A 5 -0.090 2.245 -3.998 1.00 0.00 C ATOM 76 O TRP A 5 0.583 2.328 -5.026 1.00 0.00 O ATOM 77 CB TRP A 5 -1.827 3.974 -3.348 1.00 0.00 C ATOM 78 CG TRP A 5 -2.792 2.921 -3.811 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.365 1.940 -3.052 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.304 2.751 -5.138 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.196 1.169 -3.828 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.176 1.647 -5.112 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.107 3.426 -6.347 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -4.851 1.203 -6.246 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -3.778 2.984 -7.472 1.00 0.00 C ATOM 86 CH2 TRP A 5 -4.640 1.882 -7.415 1.00 0.00 C ATOM 0 H TRP A 5 1.191 4.809 -2.722 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.257 3.205 -2.103 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.187 4.388 -2.406 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.824 4.788 -4.073 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.190 1.792 -1.997 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.740 0.370 -3.501 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.443 4.276 -6.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.517 0.354 -6.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.635 3.498 -8.411 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.149 1.561 -8.312 1.00 0.00 H new ATOM 97 N MET A 6 -0.594 1.100 -3.550 1.00 0.00 N ATOM 98 CA MET A 6 -0.392 -0.170 -4.247 1.00 0.00 C ATOM 99 C MET A 6 1.067 -0.356 -4.667 1.00 0.00 C ATOM 100 O MET A 6 1.351 -0.745 -5.801 1.00 0.00 O ATOM 101 CB MET A 6 -1.309 -0.259 -5.472 1.00 0.00 C ATOM 102 CG MET A 6 -1.000 0.769 -6.549 1.00 0.00 C ATOM 103 SD MET A 6 -1.884 0.450 -8.087 1.00 0.00 S ATOM 104 CE MET A 6 -1.184 1.712 -9.148 1.00 0.00 C ATOM 0 H MET A 6 -1.151 1.023 -2.699 1.00 0.00 H new ATOM 0 HA MET A 6 -0.645 -0.971 -3.552 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.228 -1.257 -5.902 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.343 -0.134 -5.150 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.261 1.762 -6.184 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.072 0.773 -6.745 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.823 1.849 -10.021 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.114 2.651 -8.599 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.189 1.405 -9.471 1.00 0.00 H new ATOM 114 N TRP A 7 1.990 -0.083 -3.747 1.00 0.00 N ATOM 115 CA TRP A 7 3.411 -0.228 -4.030 1.00 0.00 C ATOM 116 C TRP A 7 3.919 -1.603 -3.588 1.00 0.00 C ATOM 117 O TRP A 7 3.353 -2.231 -2.694 1.00 0.00 O ATOM 118 CB TRP A 7 4.211 0.884 -3.336 1.00 0.00 C ATOM 119 CG TRP A 7 5.518 0.409 -2.788 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.817 0.152 -1.484 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.691 0.101 -3.540 1.00 0.00 C ATOM 122 NE1 TRP A 7 7.112 -0.300 -1.380 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.669 -0.337 -2.632 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.007 0.157 -4.898 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.941 -0.724 -3.039 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.269 -0.228 -5.303 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.221 -0.665 -4.375 1.00 0.00 C ATOM 0 H TRP A 7 1.777 0.239 -2.803 1.00 0.00 H new ATOM 0 HA TRP A 7 3.553 -0.142 -5.107 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.393 1.690 -4.046 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.614 1.302 -2.525 1.00 0.00 H new ATOM 0 HD1 TRP A 7 5.138 0.284 -0.655 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.581 -0.564 -0.514 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.277 0.495 -5.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.680 -1.059 -2.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.526 -0.191 -6.351 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.199 -0.962 -4.723 1.00 0.00 H new ATOM 138 N THR A 8 4.993 -2.058 -4.228 1.00 0.00 N ATOM 139 CA THR A 8 5.593 -3.353 -3.921 1.00 0.00 C ATOM 140 C THR A 8 6.056 -3.445 -2.465 1.00 0.00 C ATOM 141 O THR A 8 7.054 -2.839 -2.082 1.00 0.00 O ATOM 142 CB THR A 8 6.773 -3.623 -4.860 1.00 0.00 C ATOM 143 OG1 THR A 8 6.925 -2.571 -5.797 1.00 0.00 O ATOM 144 CG2 THR A 8 6.635 -4.912 -5.638 1.00 0.00 C ATOM 0 H THR A 8 5.469 -1.543 -4.969 1.00 0.00 H new ATOM 0 HA THR A 8 4.823 -4.110 -4.070 1.00 0.00 H new ATOM 0 HB THR A 8 7.644 -3.699 -4.210 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.493 -1.871 -5.413 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.504 -5.042 -6.283 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.569 -5.750 -4.944 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.732 -4.874 -6.248 1.00 0.00 H new ATOM 152 N CYS A 9 5.335 -4.226 -1.663 1.00 0.00 N ATOM 153 CA CYS A 9 5.684 -4.414 -0.254 1.00 0.00 C ATOM 154 C CYS A 9 7.093 -4.974 -0.118 1.00 0.00 C ATOM 155 O CYS A 9 7.466 -5.912 -0.823 1.00 0.00 O ATOM 156 CB CYS A 9 4.679 -5.355 0.415 1.00 0.00 C ATOM 157 SG CYS A 9 5.012 -5.688 2.176 1.00 0.00 S ATOM 0 H CYS A 9 4.506 -4.739 -1.963 1.00 0.00 H new ATOM 0 HA CYS A 9 5.649 -3.444 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.681 -4.926 0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.671 -6.301 -0.126 1.00 0.00 H new ATOM 162 N ASP A 10 7.881 -4.396 0.787 1.00 0.00 N ATOM 163 CA ASP A 10 9.250 -4.861 0.986 1.00 0.00 C ATOM 164 C ASP A 10 9.841 -4.315 2.281 1.00 0.00 C ATOM 165 O ASP A 10 9.119 -3.815 3.144 1.00 0.00 O ATOM 166 CB ASP A 10 10.122 -4.447 -0.202 1.00 0.00 C ATOM 167 CG ASP A 10 11.077 -5.545 -0.629 1.00 0.00 C ATOM 168 OD1 ASP A 10 11.342 -6.451 0.190 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.559 -5.499 -1.779 1.00 0.00 O ATOM 0 H ASP A 10 7.601 -3.618 1.384 1.00 0.00 H new ATOM 0 HA ASP A 10 9.228 -5.948 1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.482 -4.179 -1.043 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.692 -3.556 0.062 1.00 0.00 H new ATOM 174 N GLU A 11 11.163 -4.416 2.408 1.00 0.00 N ATOM 175 CA GLU A 11 11.859 -3.933 3.597 1.00 0.00 C ATOM 176 C GLU A 11 11.434 -2.508 3.932 1.00 0.00 C ATOM 177 O GLU A 11 11.461 -2.100 5.092 1.00 0.00 O ATOM 178 CB GLU A 11 13.373 -3.992 3.386 1.00 0.00 C ATOM 179 CG GLU A 11 13.988 -5.329 3.767 1.00 0.00 C ATOM 180 CD GLU A 11 13.323 -6.497 3.066 1.00 0.00 C ATOM 181 OE1 GLU A 11 13.311 -6.511 1.817 1.00 0.00 O ATOM 182 OE2 GLU A 11 12.817 -7.399 3.766 1.00 0.00 O ATOM 0 H GLU A 11 11.773 -4.828 1.702 1.00 0.00 H new ATOM 0 HA GLU A 11 11.592 -4.579 4.433 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.594 -3.785 2.339 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.844 -3.204 3.973 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.050 -5.319 3.522 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.911 -5.466 4.846 1.00 0.00 H new ATOM 189 N GLU A 12 11.035 -1.757 2.909 1.00 0.00 N ATOM 190 CA GLU A 12 10.598 -0.384 3.107 1.00 0.00 C ATOM 191 C GLU A 12 9.374 -0.066 2.254 1.00 0.00 C ATOM 192 O GLU A 12 9.489 0.231 1.065 1.00 0.00 O ATOM 193 CB GLU A 12 11.733 0.587 2.772 1.00 0.00 C ATOM 194 CG GLU A 12 12.908 0.503 3.732 1.00 0.00 C ATOM 195 CD GLU A 12 12.830 1.535 4.840 1.00 0.00 C ATOM 196 OE1 GLU A 12 11.939 1.409 5.707 1.00 0.00 O ATOM 197 OE2 GLU A 12 13.659 2.469 4.842 1.00 0.00 O ATOM 0 H GLU A 12 11.006 -2.076 1.941 1.00 0.00 H new ATOM 0 HA GLU A 12 10.323 -0.268 4.155 1.00 0.00 H new ATOM 0 HB2 GLU A 12 12.086 0.386 1.761 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.343 1.605 2.777 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.943 -0.494 4.171 1.00 0.00 H new ATOM 0 HG3 GLU A 12 13.836 0.640 3.177 1.00 0.00 H new ATOM 204 N ARG A 13 8.204 -0.124 2.879 1.00 0.00 N ATOM 205 CA ARG A 13 6.951 0.160 2.215 1.00 0.00 C ATOM 206 C ARG A 13 6.821 1.658 1.928 1.00 0.00 C ATOM 207 O ARG A 13 6.482 2.445 2.813 1.00 0.00 O ATOM 208 CB ARG A 13 5.816 -0.330 3.113 1.00 0.00 C ATOM 209 CG ARG A 13 4.444 0.164 2.713 1.00 0.00 C ATOM 210 CD ARG A 13 3.361 -0.810 3.160 1.00 0.00 C ATOM 211 NE ARG A 13 2.572 -1.365 2.052 1.00 0.00 N ATOM 212 CZ ARG A 13 3.058 -1.777 0.876 1.00 0.00 C ATOM 213 NH1 ARG A 13 4.357 -1.766 0.616 1.00 0.00 N ATOM 214 NH2 ARG A 13 2.224 -2.238 -0.042 1.00 0.00 N ATOM 0 H ARG A 13 8.104 -0.371 3.864 1.00 0.00 H new ATOM 0 HA ARG A 13 6.908 -0.355 1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.811 -1.420 3.110 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.018 -0.015 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.263 1.143 3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.400 0.291 1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.825 -1.629 3.709 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.691 -0.301 3.853 1.00 0.00 H new ATOM 0 HE ARG A 13 1.565 -1.443 2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.016 -1.437 1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.698 -2.086 -0.290 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.223 -2.276 0.151 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.582 -2.555 -0.943 1.00 0.00 H new ATOM 228 N LYS A 14 7.109 2.041 0.686 1.00 0.00 N ATOM 229 CA LYS A 14 7.045 3.439 0.269 1.00 0.00 C ATOM 230 C LYS A 14 5.667 4.036 0.494 1.00 0.00 C ATOM 231 O LYS A 14 5.516 5.006 1.238 1.00 0.00 O ATOM 232 CB LYS A 14 7.425 3.569 -1.207 1.00 0.00 C ATOM 233 CG LYS A 14 8.921 3.496 -1.459 1.00 0.00 C ATOM 234 CD LYS A 14 9.516 2.222 -0.886 1.00 0.00 C ATOM 235 CE LYS A 14 10.966 2.045 -1.307 1.00 0.00 C ATOM 236 NZ LYS A 14 11.156 2.282 -2.764 1.00 0.00 N ATOM 0 H LYS A 14 7.391 1.397 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 14 7.756 3.993 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.931 2.778 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.047 4.517 -1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.114 3.540 -2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.410 4.361 -1.012 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.452 2.247 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.932 1.364 -1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.594 2.734 -0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.295 1.036 -1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.957 1.714 -3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.293 2.008 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.351 3.290 -2.929 1.00 0.00 H new ATOM 250 N CYS A 15 4.668 3.463 -0.163 1.00 0.00 N ATOM 251 CA CYS A 15 3.291 3.948 -0.047 1.00 0.00 C ATOM 252 C CYS A 15 2.960 4.318 1.393 1.00 0.00 C ATOM 253 O CYS A 15 3.453 3.700 2.337 1.00 0.00 O ATOM 254 CB CYS A 15 2.295 2.910 -0.564 1.00 0.00 C ATOM 255 SG CYS A 15 2.667 1.202 -0.076 1.00 0.00 S ATOM 0 H CYS A 15 4.781 2.661 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 15 3.208 4.843 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.300 3.169 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.264 2.965 -1.652 1.00 0.00 H new ATOM 260 N CYS A 16 2.136 5.347 1.549 1.00 0.00 N ATOM 261 CA CYS A 16 1.744 5.831 2.874 1.00 0.00 C ATOM 262 C CYS A 16 1.380 4.683 3.814 1.00 0.00 C ATOM 263 O CYS A 16 0.740 3.711 3.412 1.00 0.00 O ATOM 264 CB CYS A 16 0.573 6.811 2.750 1.00 0.00 C ATOM 265 SG CYS A 16 1.041 8.577 2.837 1.00 0.00 S ATOM 0 H CYS A 16 1.723 5.866 0.774 1.00 0.00 H new ATOM 0 HA CYS A 16 2.601 6.347 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.065 6.630 1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.145 6.600 3.543 1.00 0.00 H new ATOM 270 N GLU A 17 1.806 4.807 5.070 1.00 0.00 N ATOM 271 CA GLU A 17 1.546 3.788 6.083 1.00 0.00 C ATOM 272 C GLU A 17 0.056 3.500 6.217 1.00 0.00 C ATOM 273 O GLU A 17 -0.341 2.401 6.604 1.00 0.00 O ATOM 274 CB GLU A 17 2.113 4.228 7.434 1.00 0.00 C ATOM 275 CG GLU A 17 1.593 5.577 7.903 1.00 0.00 C ATOM 276 CD GLU A 17 0.451 5.448 8.891 1.00 0.00 C ATOM 277 OE1 GLU A 17 -0.631 4.970 8.490 1.00 0.00 O ATOM 278 OE2 GLU A 17 0.638 5.825 10.067 1.00 0.00 O ATOM 0 H GLU A 17 2.336 5.609 5.411 1.00 0.00 H new ATOM 0 HA GLU A 17 2.041 2.871 5.764 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.870 3.474 8.183 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.200 4.271 7.366 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.407 6.136 8.365 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.259 6.154 7.040 1.00 0.00 H new ATOM 285 N GLY A 18 -0.767 4.489 5.889 1.00 0.00 N ATOM 286 CA GLY A 18 -2.207 4.314 5.976 1.00 0.00 C ATOM 287 C GLY A 18 -2.677 3.063 5.257 1.00 0.00 C ATOM 288 O GLY A 18 -3.727 2.508 5.579 1.00 0.00 O ATOM 0 H GLY A 18 -0.465 5.408 5.565 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.502 4.261 7.024 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.704 5.185 5.548 1.00 0.00 H new ATOM 292 N LEU A 19 -1.890 2.621 4.282 1.00 0.00 N ATOM 293 CA LEU A 19 -2.211 1.431 3.508 1.00 0.00 C ATOM 294 C LEU A 19 -1.636 0.180 4.177 1.00 0.00 C ATOM 295 O LEU A 19 -1.077 0.258 5.271 1.00 0.00 O ATOM 296 CB LEU A 19 -1.663 1.586 2.089 1.00 0.00 C ATOM 297 CG LEU A 19 -2.465 2.524 1.185 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.545 3.230 0.198 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.553 1.755 0.452 1.00 0.00 C ATOM 0 H LEU A 19 -1.018 3.075 4.009 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.294 1.316 3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.638 1.952 2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.623 0.602 1.622 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.942 3.281 1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.133 3.893 -0.437 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.804 3.813 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.039 2.489 -0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.114 2.438 -0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.099 0.976 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.228 1.299 1.177 1.00 0.00 H new ATOM 311 N VAL A 20 -1.781 -0.972 3.523 1.00 0.00 N ATOM 312 CA VAL A 20 -1.279 -2.231 4.073 1.00 0.00 C ATOM 313 C VAL A 20 -0.161 -2.818 3.212 1.00 0.00 C ATOM 314 O VAL A 20 -0.116 -2.596 2.002 1.00 0.00 O ATOM 315 CB VAL A 20 -2.407 -3.272 4.204 1.00 0.00 C ATOM 316 CG1 VAL A 20 -1.919 -4.496 4.966 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.622 -2.662 4.883 1.00 0.00 C ATOM 0 H VAL A 20 -2.240 -1.060 2.616 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.881 -2.001 5.061 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.701 -3.589 3.203 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.729 -5.220 5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.082 -4.947 4.433 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.595 -4.198 5.963 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.408 -3.413 4.966 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.346 -2.314 5.878 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.985 -1.821 4.292 1.00 0.00 H new ATOM 327 N CYS A 21 0.739 -3.570 3.847 1.00 0.00 N ATOM 328 CA CYS A 21 1.860 -4.191 3.142 1.00 0.00 C ATOM 329 C CYS A 21 1.546 -5.634 2.758 1.00 0.00 C ATOM 330 O CYS A 21 1.653 -6.545 3.580 1.00 0.00 O ATOM 331 CB CYS A 21 3.123 -4.155 4.010 1.00 0.00 C ATOM 332 SG CYS A 21 4.670 -3.902 3.076 1.00 0.00 S ATOM 0 H CYS A 21 0.713 -3.763 4.848 1.00 0.00 H new ATOM 0 HA CYS A 21 2.030 -3.621 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.022 -3.357 4.745 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.196 -5.091 4.564 1.00 0.00 H new ATOM 337 N ARG A 22 1.169 -5.831 1.501 1.00 0.00 N ATOM 338 CA ARG A 22 0.849 -7.158 0.988 1.00 0.00 C ATOM 339 C ARG A 22 0.686 -7.103 -0.524 1.00 0.00 C ATOM 340 O ARG A 22 -0.359 -6.694 -1.028 1.00 0.00 O ATOM 341 CB ARG A 22 -0.426 -7.689 1.641 1.00 0.00 C ATOM 342 CG ARG A 22 -0.160 -8.782 2.662 1.00 0.00 C ATOM 343 CD ARG A 22 -0.693 -10.127 2.197 1.00 0.00 C ATOM 344 NE ARG A 22 -0.372 -10.391 0.796 1.00 0.00 N ATOM 345 CZ ARG A 22 -0.963 -11.334 0.065 1.00 0.00 C ATOM 346 NH1 ARG A 22 -1.905 -12.103 0.597 1.00 0.00 N ATOM 347 NH2 ARG A 22 -0.611 -11.507 -1.201 1.00 0.00 N ATOM 0 H ARG A 22 1.077 -5.083 0.813 1.00 0.00 H new ATOM 0 HA ARG A 22 1.667 -7.836 1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.949 -6.865 2.127 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.090 -8.076 0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.912 -8.858 2.843 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.625 -8.515 3.611 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.274 -10.917 2.820 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.774 -10.154 2.332 1.00 0.00 H new ATOM 0 HE ARG A 22 0.347 -9.819 0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.180 -11.973 1.571 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.354 -12.824 0.032 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.112 -10.918 -1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.063 -12.229 -1.762 1.00 0.00 H new ATOM 361 N LEU A 23 1.731 -7.500 -1.248 1.00 0.00 N ATOM 362 CA LEU A 23 1.705 -7.472 -2.709 1.00 0.00 C ATOM 363 C LEU A 23 1.735 -6.026 -3.201 1.00 0.00 C ATOM 364 O LEU A 23 2.670 -5.609 -3.884 1.00 0.00 O ATOM 365 CB LEU A 23 0.461 -8.189 -3.243 1.00 0.00 C ATOM 366 CG LEU A 23 0.731 -9.227 -4.334 1.00 0.00 C ATOM 367 CD1 LEU A 23 1.323 -8.561 -5.568 1.00 0.00 C ATOM 368 CD2 LEU A 23 1.660 -10.315 -3.815 1.00 0.00 C ATOM 0 H LEU A 23 2.604 -7.844 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 23 2.586 -7.994 -3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.041 -8.681 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.230 -7.443 -3.636 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.216 -9.689 -4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.509 -9.314 -6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.624 -7.818 -5.951 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.261 -8.073 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.842 -11.045 -4.604 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.606 -9.870 -3.508 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.198 -10.811 -2.961 1.00 0.00 H new ATOM 380 N TRP A 24 0.710 -5.267 -2.830 1.00 0.00 N ATOM 381 CA TRP A 24 0.607 -3.864 -3.205 1.00 0.00 C ATOM 382 C TRP A 24 -0.309 -3.131 -2.226 1.00 0.00 C ATOM 383 O TRP A 24 -1.367 -3.641 -1.859 1.00 0.00 O ATOM 384 CB TRP A 24 0.073 -3.724 -4.633 1.00 0.00 C ATOM 385 CG TRP A 24 -1.330 -4.225 -4.800 1.00 0.00 C ATOM 386 CD1 TRP A 24 -2.473 -3.626 -4.356 1.00 0.00 C ATOM 387 CD2 TRP A 24 -1.736 -5.428 -5.459 1.00 0.00 C ATOM 388 NE1 TRP A 24 -3.566 -4.384 -4.699 1.00 0.00 N ATOM 389 CE2 TRP A 24 -3.140 -5.497 -5.376 1.00 0.00 C ATOM 390 CE3 TRP A 24 -1.050 -6.455 -6.111 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -3.867 -6.551 -5.922 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -1.773 -7.501 -6.652 1.00 0.00 C ATOM 393 CH2 TRP A 24 -3.169 -7.543 -6.554 1.00 0.00 C ATOM 0 H TRP A 24 -0.068 -5.606 -2.264 1.00 0.00 H new ATOM 0 HA TRP A 24 1.601 -3.419 -3.166 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.113 -2.675 -4.926 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.728 -4.269 -5.312 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.512 -2.693 -3.814 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.537 -4.156 -4.485 1.00 0.00 H new ATOM 0 HE3 TRP A 24 0.027 -6.432 -6.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.944 -6.584 -5.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -1.252 -8.300 -7.159 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.705 -8.375 -6.986 1.00 0.00 H new ATOM 404 N CYS A 25 0.103 -1.939 -1.798 1.00 0.00 N ATOM 405 CA CYS A 25 -0.688 -1.150 -0.854 1.00 0.00 C ATOM 406 C CYS A 25 -2.161 -1.118 -1.252 1.00 0.00 C ATOM 407 O CYS A 25 -2.527 -0.540 -2.275 1.00 0.00 O ATOM 408 CB CYS A 25 -0.140 0.276 -0.752 1.00 0.00 C ATOM 409 SG CYS A 25 0.912 0.558 0.704 1.00 0.00 S ATOM 0 H CYS A 25 0.976 -1.499 -2.088 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.611 -1.630 0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.434 0.500 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.976 0.975 -0.725 1.00 0.00 H new ATOM 414 N LYS A 26 -2.997 -1.747 -0.433 1.00 0.00 N ATOM 415 CA LYS A 26 -4.431 -1.796 -0.693 1.00 0.00 C ATOM 416 C LYS A 26 -5.186 -0.851 0.236 1.00 0.00 C ATOM 417 O LYS A 26 -4.838 -0.708 1.407 1.00 0.00 O ATOM 418 CB LYS A 26 -4.953 -3.223 -0.522 1.00 0.00 C ATOM 419 CG LYS A 26 -6.383 -3.410 -1.005 1.00 0.00 C ATOM 420 CD LYS A 26 -7.076 -4.545 -0.267 1.00 0.00 C ATOM 421 CE LYS A 26 -7.187 -4.256 1.221 1.00 0.00 C ATOM 422 NZ LYS A 26 -8.471 -4.751 1.789 1.00 0.00 N ATOM 0 H LYS A 26 -2.706 -2.230 0.417 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.599 -1.476 -1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.302 -3.907 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.895 -3.498 0.531 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.941 -2.485 -0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.383 -3.617 -2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.071 -4.698 -0.684 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.521 -5.471 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.354 -4.725 1.745 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.106 -3.182 1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.507 -4.534 2.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.266 -4.285 1.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.538 -5.780 1.652 1.00 0.00 H new ATOM 436 N ARG A 27 -6.221 -0.209 -0.297 1.00 0.00 N ATOM 437 CA ARG A 27 -7.026 0.723 0.487 1.00 0.00 C ATOM 438 C ARG A 27 -8.180 0.001 1.176 1.00 0.00 C ATOM 439 O ARG A 27 -8.565 -1.099 0.777 1.00 0.00 O ATOM 440 CB ARG A 27 -7.569 1.850 -0.401 1.00 0.00 C ATOM 441 CG ARG A 27 -8.033 1.389 -1.775 1.00 0.00 C ATOM 442 CD ARG A 27 -9.001 0.221 -1.681 1.00 0.00 C ATOM 443 NE ARG A 27 -9.821 0.090 -2.883 1.00 0.00 N ATOM 444 CZ ARG A 27 -10.482 -1.016 -3.212 1.00 0.00 C ATOM 445 NH1 ARG A 27 -10.422 -2.090 -2.434 1.00 0.00 N ATOM 446 NH2 ARG A 27 -11.205 -1.052 -4.323 1.00 0.00 N ATOM 0 H ARG A 27 -6.522 -0.316 -1.266 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.382 1.157 1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.403 2.331 0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.793 2.606 -0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.514 2.219 -2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.169 1.098 -2.372 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.442 -0.701 -1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.648 0.355 -0.814 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.891 0.894 -3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.867 -2.070 -1.579 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.931 -2.935 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.254 -0.231 -4.926 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.712 -1.901 -4.574 1.00 0.00 H new ATOM 460 N ILE A 28 -8.726 0.627 2.216 1.00 0.00 N ATOM 461 CA ILE A 28 -9.835 0.044 2.966 1.00 0.00 C ATOM 462 C ILE A 28 -10.976 -0.370 2.041 1.00 0.00 C ATOM 463 O ILE A 28 -11.043 0.059 0.890 1.00 0.00 O ATOM 464 CB ILE A 28 -10.381 1.021 4.030 1.00 0.00 C ATOM 465 CG1 ILE A 28 -10.446 2.452 3.484 1.00 0.00 C ATOM 466 CG2 ILE A 28 -9.521 0.969 5.284 1.00 0.00 C ATOM 467 CD1 ILE A 28 -11.186 2.574 2.170 1.00 0.00 C ATOM 0 H ILE A 28 -8.419 1.537 2.558 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.438 -0.839 3.466 1.00 0.00 H new ATOM 0 HB ILE A 28 -11.395 0.713 4.286 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.930 3.091 4.223 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -9.431 2.827 3.354 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.917 1.663 6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.531 -0.042 5.691 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.498 1.249 5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.189 3.616 1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.690 1.963 1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -12.213 2.231 2.297 1.00 0.00 H new ATOM 479 N ILE A 29 -11.872 -1.208 2.554 1.00 0.00 N ATOM 480 CA ILE A 29 -13.010 -1.681 1.775 1.00 0.00 C ATOM 481 C ILE A 29 -13.989 -0.547 1.492 1.00 0.00 C ATOM 482 O ILE A 29 -14.004 0.464 2.192 1.00 0.00 O ATOM 483 CB ILE A 29 -13.755 -2.818 2.502 1.00 0.00 C ATOM 484 CG1 ILE A 29 -12.768 -3.893 2.963 1.00 0.00 C ATOM 485 CG2 ILE A 29 -14.816 -3.422 1.593 1.00 0.00 C ATOM 486 CD1 ILE A 29 -11.942 -4.478 1.838 1.00 0.00 C ATOM 0 H ILE A 29 -11.831 -1.573 3.506 1.00 0.00 H new ATOM 0 HA ILE A 29 -12.614 -2.061 0.833 1.00 0.00 H new ATOM 0 HB ILE A 29 -14.249 -2.404 3.381 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.099 -3.464 3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -13.320 -4.695 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -15.333 -4.223 2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -15.533 -2.652 1.309 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.342 -3.824 0.697 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.265 -5.233 2.238 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.602 -4.936 1.102 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.363 -3.687 1.362 1.00 0.00 H new ATOM 498 N ASN A 30 -14.807 -0.723 0.459 1.00 0.00 N ATOM 499 CA ASN A 30 -15.790 0.285 0.081 1.00 0.00 C ATOM 500 C ASN A 30 -16.764 0.551 1.224 1.00 0.00 C ATOM 501 O ASN A 30 -17.689 -0.227 1.460 1.00 0.00 O ATOM 502 CB ASN A 30 -16.558 -0.163 -1.164 1.00 0.00 C ATOM 503 CG ASN A 30 -15.639 -0.653 -2.266 1.00 0.00 C ATOM 504 OD1 ASN A 30 -14.953 -1.663 -2.113 1.00 0.00 O ATOM 505 ND2 ASN A 30 -15.622 0.063 -3.383 1.00 0.00 N ATOM 0 H ASN A 30 -14.808 -1.555 -0.131 1.00 0.00 H new ATOM 0 HA ASN A 30 -15.258 1.210 -0.142 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -17.252 -0.959 -0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -17.157 0.668 -1.537 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.023 -0.217 -4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.208 0.894 -3.465 1.00 0.00 H new ATOM 512 N MET A 31 -16.550 1.654 1.933 1.00 0.00 N ATOM 513 CA MET A 31 -17.409 2.023 3.052 1.00 0.00 C ATOM 514 C MET A 31 -17.381 0.950 4.136 1.00 0.00 C ATOM 515 O MET A 31 -16.590 1.095 5.091 1.00 0.00 O ATOM 516 CB MET A 31 -18.844 2.241 2.570 1.00 0.00 C ATOM 517 CG MET A 31 -19.565 3.366 3.295 1.00 0.00 C ATOM 518 SD MET A 31 -21.032 3.934 2.413 1.00 0.00 S ATOM 519 CE MET A 31 -22.319 3.499 3.579 1.00 0.00 C ATOM 520 OXT MET A 31 -18.152 -0.025 4.021 1.00 0.00 O ATOM 0 H MET A 31 -15.789 2.308 1.752 1.00 0.00 H new ATOM 0 HA MET A 31 -17.031 2.953 3.477 1.00 0.00 H new ATOM 0 HB2 MET A 31 -18.831 2.458 1.502 1.00 0.00 H new ATOM 0 HB3 MET A 31 -19.407 1.317 2.700 1.00 0.00 H new ATOM 0 HG2 MET A 31 -19.853 3.026 4.290 1.00 0.00 H new ATOM 0 HG3 MET A 31 -18.880 4.203 3.430 1.00 0.00 H new ATOM 0 HE1 MET A 31 -23.289 3.788 3.175 1.00 0.00 H new ATOM 0 HE2 MET A 31 -22.304 2.423 3.752 1.00 0.00 H new ATOM 0 HE3 MET A 31 -22.148 4.020 4.521 1.00 0.00 H new TER 530 MET A 31