USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 332 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 24 ASN : amide:sc= -0.582 X(o=-1.6,f=-1.7) USER MOD Set 1.2: A 26 ASN : amide:sc= -1.03 K(o=-1.6,f=-5.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 90:sc= 0.135 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.021 X(o=-0.021,f=-0.058) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0183 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 162:sc= 0.717 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.648 2.157 -13.514 1.00 0.00 N ATOM 2 CA GLY A 1 -3.219 1.918 -13.205 1.00 0.00 C ATOM 3 C GLY A 1 -2.297 2.660 -14.150 1.00 0.00 C ATOM 4 O GLY A 1 -1.351 2.081 -14.690 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.241 1.630 -12.842 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.855 3.173 -13.435 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.852 1.836 -14.482 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.014 2.229 -12.181 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.011 0.850 -13.261 1.00 0.00 H new ATOM 10 N SER A 2 -2.572 3.938 -14.355 1.00 0.00 N ATOM 11 CA SER A 2 -1.762 4.765 -15.232 1.00 0.00 C ATOM 12 C SER A 2 -0.712 5.520 -14.427 1.00 0.00 C ATOM 13 O SER A 2 -1.029 6.464 -13.702 1.00 0.00 O ATOM 14 CB SER A 2 -2.655 5.743 -15.994 1.00 0.00 C ATOM 15 OG SER A 2 -4.025 5.389 -15.864 1.00 0.00 O ATOM 0 H SER A 2 -3.356 4.427 -13.922 1.00 0.00 H new ATOM 0 HA SER A 2 -1.249 4.124 -15.949 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.499 6.753 -15.616 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.376 5.750 -17.048 1.00 0.00 H new ATOM 0 HG SER A 2 -4.577 6.030 -16.359 1.00 0.00 H new ATOM 21 N MET A 3 0.533 5.085 -14.540 1.00 0.00 N ATOM 22 CA MET A 3 1.630 5.711 -13.820 1.00 0.00 C ATOM 23 C MET A 3 2.918 5.594 -14.618 1.00 0.00 C ATOM 24 O MET A 3 3.188 4.555 -15.228 1.00 0.00 O ATOM 25 CB MET A 3 1.809 5.064 -12.441 1.00 0.00 C ATOM 26 CG MET A 3 1.805 6.057 -11.291 1.00 0.00 C ATOM 27 SD MET A 3 2.987 7.400 -11.517 1.00 0.00 S ATOM 28 CE MET A 3 3.337 7.821 -9.811 1.00 0.00 C ATOM 0 H MET A 3 0.809 4.297 -15.126 1.00 0.00 H new ATOM 0 HA MET A 3 1.392 6.766 -13.682 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.011 4.338 -12.284 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.749 4.512 -12.429 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.804 6.475 -11.183 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.033 5.532 -10.364 1.00 0.00 H new ATOM 0 HE1 MET A 3 4.056 8.640 -9.778 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.416 8.127 -9.315 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.753 6.953 -9.300 1.00 0.00 H new ATOM 38 N SER A 4 3.696 6.662 -14.621 1.00 0.00 N ATOM 39 CA SER A 4 4.969 6.683 -15.318 1.00 0.00 C ATOM 40 C SER A 4 5.991 5.819 -14.586 1.00 0.00 C ATOM 41 O SER A 4 6.241 6.014 -13.396 1.00 0.00 O ATOM 42 CB SER A 4 5.463 8.123 -15.427 1.00 0.00 C ATOM 43 OG SER A 4 4.431 9.032 -15.077 1.00 0.00 O ATOM 0 H SER A 4 3.465 7.533 -14.144 1.00 0.00 H new ATOM 0 HA SER A 4 4.838 6.274 -16.320 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.322 8.269 -14.772 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.801 8.322 -16.444 1.00 0.00 H new ATOM 0 HG SER A 4 4.467 9.213 -14.114 1.00 0.00 H new ATOM 49 N THR A 5 6.573 4.865 -15.301 1.00 0.00 N ATOM 50 CA THR A 5 7.538 3.941 -14.717 1.00 0.00 C ATOM 51 C THR A 5 8.793 4.665 -14.232 1.00 0.00 C ATOM 52 O THR A 5 9.477 4.200 -13.319 1.00 0.00 O ATOM 53 CB THR A 5 7.938 2.867 -15.737 1.00 0.00 C ATOM 54 OG1 THR A 5 7.034 2.908 -16.855 1.00 0.00 O ATOM 55 CG2 THR A 5 7.924 1.485 -15.105 1.00 0.00 C ATOM 0 H THR A 5 6.392 4.710 -16.293 1.00 0.00 H new ATOM 0 HA THR A 5 7.056 3.473 -13.859 1.00 0.00 H new ATOM 0 HB THR A 5 8.952 3.071 -16.080 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.290 2.223 -17.508 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.211 0.742 -15.849 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.629 1.458 -14.274 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.922 1.263 -14.738 1.00 0.00 H new ATOM 63 N LYS A 6 9.095 5.798 -14.855 1.00 0.00 N ATOM 64 CA LYS A 6 10.251 6.600 -14.472 1.00 0.00 C ATOM 65 C LYS A 6 9.994 7.313 -13.147 1.00 0.00 C ATOM 66 O LYS A 6 10.763 7.179 -12.195 1.00 0.00 O ATOM 67 CB LYS A 6 10.573 7.632 -15.554 1.00 0.00 C ATOM 68 CG LYS A 6 10.977 7.022 -16.887 1.00 0.00 C ATOM 69 CD LYS A 6 11.961 7.911 -17.630 1.00 0.00 C ATOM 70 CE LYS A 6 11.350 9.263 -17.973 1.00 0.00 C ATOM 71 NZ LYS A 6 10.972 9.349 -19.407 1.00 0.00 N ATOM 0 H LYS A 6 8.554 6.183 -15.629 1.00 0.00 H new ATOM 0 HA LYS A 6 11.102 5.929 -14.356 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.701 8.268 -15.706 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.379 8.275 -15.201 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.425 6.042 -16.719 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.090 6.866 -17.501 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.851 8.059 -17.019 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.281 7.414 -18.545 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.469 9.431 -17.354 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.062 10.054 -17.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.560 10.284 -19.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.817 9.213 -19.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.274 8.610 -19.627 1.00 0.00 H new ATOM 85 N ASN A 7 8.897 8.056 -13.093 1.00 0.00 N ATOM 86 CA ASN A 7 8.562 8.848 -11.916 1.00 0.00 C ATOM 87 C ASN A 7 7.679 8.057 -10.959 1.00 0.00 C ATOM 88 O ASN A 7 6.513 8.386 -10.744 1.00 0.00 O ATOM 89 CB ASN A 7 7.868 10.152 -12.328 1.00 0.00 C ATOM 90 CG ASN A 7 7.722 11.125 -11.171 1.00 0.00 C ATOM 91 OD1 ASN A 7 8.696 11.464 -10.501 1.00 0.00 O ATOM 92 ND2 ASN A 7 6.502 11.582 -10.931 1.00 0.00 N ATOM 0 H ASN A 7 8.221 8.127 -13.854 1.00 0.00 H new ATOM 0 HA ASN A 7 9.489 9.093 -11.398 1.00 0.00 H new ATOM 0 HB2 ASN A 7 8.438 10.626 -13.127 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.882 9.923 -12.732 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.345 12.240 -10.167 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.720 11.276 -11.510 1.00 0.00 H new ATOM 99 N PHE A 8 8.247 7.011 -10.384 1.00 0.00 N ATOM 100 CA PHE A 8 7.542 6.212 -9.395 1.00 0.00 C ATOM 101 C PHE A 8 7.729 6.823 -8.012 1.00 0.00 C ATOM 102 O PHE A 8 8.120 6.145 -7.059 1.00 0.00 O ATOM 103 CB PHE A 8 8.045 4.768 -9.411 1.00 0.00 C ATOM 104 CG PHE A 8 7.085 3.808 -10.053 1.00 0.00 C ATOM 105 CD1 PHE A 8 5.717 3.951 -9.875 1.00 0.00 C ATOM 106 CD2 PHE A 8 7.551 2.764 -10.834 1.00 0.00 C ATOM 107 CE1 PHE A 8 4.833 3.070 -10.467 1.00 0.00 C ATOM 108 CE2 PHE A 8 6.672 1.879 -11.428 1.00 0.00 C ATOM 109 CZ PHE A 8 5.311 2.031 -11.243 1.00 0.00 C ATOM 0 H PHE A 8 9.196 6.694 -10.585 1.00 0.00 H new ATOM 0 HA PHE A 8 6.480 6.205 -9.641 1.00 0.00 H new ATOM 0 HB2 PHE A 8 8.996 4.728 -9.942 1.00 0.00 H new ATOM 0 HB3 PHE A 8 8.238 4.447 -8.387 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.339 4.760 -9.267 1.00 0.00 H new ATOM 0 HD2 PHE A 8 8.614 2.640 -10.981 1.00 0.00 H new ATOM 0 HE1 PHE A 8 3.770 3.193 -10.324 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.048 1.070 -12.036 1.00 0.00 H new ATOM 0 HZ PHE A 8 4.622 1.339 -11.704 1.00 0.00 H new ATOM 119 N ARG A 9 7.442 8.112 -7.914 1.00 0.00 N ATOM 120 CA ARG A 9 7.687 8.871 -6.699 1.00 0.00 C ATOM 121 C ARG A 9 6.530 8.742 -5.712 1.00 0.00 C ATOM 122 O ARG A 9 5.805 9.703 -5.457 1.00 0.00 O ATOM 123 CB ARG A 9 7.921 10.344 -7.040 1.00 0.00 C ATOM 124 CG ARG A 9 8.947 11.019 -6.147 1.00 0.00 C ATOM 125 CD ARG A 9 8.318 12.122 -5.315 1.00 0.00 C ATOM 126 NE ARG A 9 8.464 11.879 -3.882 1.00 0.00 N ATOM 127 CZ ARG A 9 8.424 12.839 -2.957 1.00 0.00 C ATOM 128 NH1 ARG A 9 8.255 14.108 -3.314 1.00 0.00 N ATOM 129 NH2 ARG A 9 8.561 12.531 -1.675 1.00 0.00 N ATOM 0 H ARG A 9 7.034 8.659 -8.672 1.00 0.00 H new ATOM 0 HA ARG A 9 8.578 8.461 -6.224 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.248 10.421 -8.077 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.975 10.881 -6.963 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.401 10.279 -5.488 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.747 11.435 -6.759 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.780 13.076 -5.570 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.260 12.204 -5.563 1.00 0.00 H new ATOM 0 HE ARG A 9 8.605 10.918 -3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.155 14.352 -4.299 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.225 14.838 -2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.697 11.559 -1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.530 13.266 -0.968 1.00 0.00 H new ATOM 143 N VAL A 10 6.361 7.548 -5.163 1.00 0.00 N ATOM 144 CA VAL A 10 5.395 7.335 -4.098 1.00 0.00 C ATOM 145 C VAL A 10 5.869 8.067 -2.849 1.00 0.00 C ATOM 146 O VAL A 10 6.982 7.838 -2.366 1.00 0.00 O ATOM 147 CB VAL A 10 5.183 5.836 -3.783 1.00 0.00 C ATOM 148 CG1 VAL A 10 3.772 5.414 -4.167 1.00 0.00 C ATOM 149 CG2 VAL A 10 6.217 4.963 -4.490 1.00 0.00 C ATOM 0 H VAL A 10 6.880 6.714 -5.438 1.00 0.00 H new ATOM 0 HA VAL A 10 4.434 7.727 -4.431 1.00 0.00 H new ATOM 0 HB VAL A 10 5.315 5.696 -2.710 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.634 4.357 -3.941 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.050 6.003 -3.602 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.620 5.580 -5.234 1.00 0.00 H new ATOM 0 HG21 VAL A 10 6.037 3.916 -4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 10 6.136 5.103 -5.568 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.217 5.246 -4.162 1.00 0.00 H new ATOM 159 N SER A 11 5.042 8.967 -2.353 1.00 0.00 N ATOM 160 CA SER A 11 5.454 9.887 -1.308 1.00 0.00 C ATOM 161 C SER A 11 4.952 9.455 0.073 1.00 0.00 C ATOM 162 O SER A 11 5.030 8.283 0.445 1.00 0.00 O ATOM 163 CB SER A 11 4.958 11.293 -1.653 1.00 0.00 C ATOM 164 OG SER A 11 4.811 11.449 -3.058 1.00 0.00 O ATOM 0 H SER A 11 4.076 9.082 -2.658 1.00 0.00 H new ATOM 0 HA SER A 11 6.543 9.883 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.003 11.477 -1.161 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.661 12.034 -1.272 1.00 0.00 H new ATOM 0 HG SER A 11 4.492 12.354 -3.255 1.00 0.00 H new ATOM 170 N ASP A 12 4.465 10.426 0.838 1.00 0.00 N ATOM 171 CA ASP A 12 3.987 10.183 2.194 1.00 0.00 C ATOM 172 C ASP A 12 2.475 10.103 2.231 1.00 0.00 C ATOM 173 O ASP A 12 1.895 9.323 2.988 1.00 0.00 O ATOM 174 CB ASP A 12 4.440 11.298 3.135 1.00 0.00 C ATOM 175 CG ASP A 12 5.149 12.434 2.425 1.00 0.00 C ATOM 176 OD1 ASP A 12 4.470 13.236 1.750 1.00 0.00 O ATOM 177 OD2 ASP A 12 6.388 12.533 2.540 1.00 0.00 O ATOM 0 H ASP A 12 4.391 11.398 0.538 1.00 0.00 H new ATOM 0 HA ASP A 12 4.408 9.232 2.520 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.572 11.694 3.661 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.106 10.879 3.889 1.00 0.00 H new ATOM 182 N GLY A 13 1.850 10.940 1.420 1.00 0.00 N ATOM 183 CA GLY A 13 0.398 11.031 1.389 1.00 0.00 C ATOM 184 C GLY A 13 -0.286 9.803 0.808 1.00 0.00 C ATOM 185 O GLY A 13 -1.513 9.710 0.827 1.00 0.00 O ATOM 0 H GLY A 13 2.326 11.568 0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.032 11.192 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.111 11.905 0.804 1.00 0.00 H new ATOM 189 N ASP A 14 0.493 8.868 0.290 1.00 0.00 N ATOM 190 CA ASP A 14 -0.060 7.635 -0.262 1.00 0.00 C ATOM 191 C ASP A 14 0.060 6.506 0.751 1.00 0.00 C ATOM 192 O ASP A 14 0.474 6.730 1.891 1.00 0.00 O ATOM 193 CB ASP A 14 0.628 7.237 -1.575 1.00 0.00 C ATOM 194 CG ASP A 14 2.070 7.688 -1.657 1.00 0.00 C ATOM 195 OD1 ASP A 14 2.946 6.982 -1.128 1.00 0.00 O ATOM 196 OD2 ASP A 14 2.327 8.758 -2.257 1.00 0.00 O ATOM 0 H ASP A 14 1.509 8.936 0.239 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.112 7.817 -0.481 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.587 6.153 -1.684 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.073 7.663 -2.411 1.00 0.00 H new ATOM 201 N TRP A 15 -0.319 5.303 0.348 1.00 0.00 N ATOM 202 CA TRP A 15 -0.311 4.163 1.250 1.00 0.00 C ATOM 203 C TRP A 15 -0.313 2.858 0.468 1.00 0.00 C ATOM 204 O TRP A 15 -0.722 2.823 -0.692 1.00 0.00 O ATOM 205 CB TRP A 15 -1.519 4.223 2.195 1.00 0.00 C ATOM 206 CG TRP A 15 -2.852 4.203 1.504 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.454 5.231 0.830 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.759 3.096 1.435 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.678 4.826 0.351 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.885 3.516 0.706 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.723 1.789 1.918 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.965 2.671 0.452 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.789 0.954 1.666 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.900 1.395 0.938 1.00 0.00 C ATOM 0 H TRP A 15 -0.636 5.091 -0.598 1.00 0.00 H new ATOM 0 HA TRP A 15 0.601 4.203 1.846 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.468 3.379 2.883 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.449 5.129 2.796 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.030 6.215 0.694 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.327 5.405 -0.182 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.872 1.436 2.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.822 3.013 -0.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.767 -0.060 2.037 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.720 0.716 0.757 1.00 0.00 H new ATOM 225 N ILE A 16 0.152 1.790 1.101 1.00 0.00 N ATOM 226 CA ILE A 16 0.115 0.469 0.504 1.00 0.00 C ATOM 227 C ILE A 16 -1.032 -0.324 1.106 1.00 0.00 C ATOM 228 O ILE A 16 -1.492 0.008 2.197 1.00 0.00 O ATOM 229 CB ILE A 16 1.440 -0.294 0.712 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.786 -0.394 2.199 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.570 0.384 -0.046 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.267 -1.765 2.617 1.00 0.00 C ATOM 0 H ILE A 16 0.562 1.817 2.035 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.032 0.589 -0.569 1.00 0.00 H new ATOM 0 HB ILE A 16 1.312 -1.304 0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.557 0.340 2.434 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.906 -0.132 2.787 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.497 -0.168 0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.335 0.401 -1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.689 1.405 0.316 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.494 -1.762 3.683 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.489 -2.501 2.414 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.165 -2.022 2.056 1.00 0.00 H new ATOM 243 N CYS A 17 -1.493 -1.353 0.394 1.00 0.00 N ATOM 244 CA CYS A 17 -2.630 -2.158 0.836 1.00 0.00 C ATOM 245 C CYS A 17 -2.519 -2.535 2.317 1.00 0.00 C ATOM 246 O CYS A 17 -1.421 -2.791 2.824 1.00 0.00 O ATOM 247 CB CYS A 17 -2.748 -3.427 -0.014 1.00 0.00 C ATOM 248 SG CYS A 17 -4.407 -4.195 0.018 1.00 0.00 S ATOM 0 H CYS A 17 -1.093 -1.649 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.526 -1.551 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.491 -3.186 -1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.016 -4.155 0.335 1.00 0.00 H new ATOM 253 N PRO A 18 -3.659 -2.585 3.032 1.00 0.00 N ATOM 254 CA PRO A 18 -3.690 -2.888 4.457 1.00 0.00 C ATOM 255 C PRO A 18 -3.402 -4.362 4.743 1.00 0.00 C ATOM 256 O PRO A 18 -3.435 -4.802 5.894 1.00 0.00 O ATOM 257 CB PRO A 18 -5.128 -2.539 4.878 1.00 0.00 C ATOM 258 CG PRO A 18 -5.709 -1.806 3.725 1.00 0.00 C ATOM 259 CD PRO A 18 -5.012 -2.350 2.520 1.00 0.00 C ATOM 0 HA PRO A 18 -2.927 -2.331 5.001 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.701 -3.439 5.101 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.136 -1.925 5.778 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.786 -1.963 3.661 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.549 -0.732 3.821 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.477 -3.267 2.159 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.018 -1.642 1.691 1.00 0.00 H new ATOM 267 N ASP A 19 -3.141 -5.123 3.682 1.00 0.00 N ATOM 268 CA ASP A 19 -2.865 -6.549 3.801 1.00 0.00 C ATOM 269 C ASP A 19 -1.576 -6.912 3.065 1.00 0.00 C ATOM 270 O ASP A 19 -1.129 -6.186 2.178 1.00 0.00 O ATOM 271 CB ASP A 19 -4.035 -7.363 3.248 1.00 0.00 C ATOM 272 CG ASP A 19 -4.238 -8.670 3.988 1.00 0.00 C ATOM 273 OD1 ASP A 19 -3.486 -8.941 4.945 1.00 0.00 O ATOM 274 OD2 ASP A 19 -5.147 -9.439 3.608 1.00 0.00 O ATOM 0 H ASP A 19 -3.115 -4.771 2.725 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.738 -6.787 4.857 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.947 -6.769 3.310 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.861 -7.571 2.192 1.00 0.00 H new ATOM 279 N LYS A 20 -0.995 -8.052 3.417 1.00 0.00 N ATOM 280 CA LYS A 20 0.303 -8.449 2.875 1.00 0.00 C ATOM 281 C LYS A 20 0.158 -9.250 1.584 1.00 0.00 C ATOM 282 O LYS A 20 1.105 -9.357 0.804 1.00 0.00 O ATOM 283 CB LYS A 20 1.083 -9.265 3.906 1.00 0.00 C ATOM 284 CG LYS A 20 1.771 -8.418 4.961 1.00 0.00 C ATOM 285 CD LYS A 20 0.849 -8.124 6.131 1.00 0.00 C ATOM 286 CE LYS A 20 1.487 -7.149 7.102 1.00 0.00 C ATOM 287 NZ LYS A 20 0.856 -7.205 8.445 1.00 0.00 N ATOM 0 H LYS A 20 -1.400 -8.719 4.074 1.00 0.00 H new ATOM 0 HA LYS A 20 0.852 -7.536 2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.402 -9.959 4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.832 -9.866 3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.661 -8.935 5.320 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.104 -7.481 4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.090 -7.712 5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.608 -9.052 6.649 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.550 -7.371 7.192 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.405 -6.137 6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.323 -6.523 9.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.153 -6.968 8.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.956 -8.163 8.836 1.00 0.00 H new ATOM 301 N LYS A 21 -1.026 -9.812 1.366 1.00 0.00 N ATOM 302 CA LYS A 21 -1.309 -10.560 0.142 1.00 0.00 C ATOM 303 C LYS A 21 -1.203 -9.657 -1.084 1.00 0.00 C ATOM 304 O LYS A 21 -0.988 -10.125 -2.203 1.00 0.00 O ATOM 305 CB LYS A 21 -2.705 -11.184 0.200 1.00 0.00 C ATOM 306 CG LYS A 21 -2.892 -12.152 1.355 1.00 0.00 C ATOM 307 CD LYS A 21 -3.875 -13.259 1.007 1.00 0.00 C ATOM 308 CE LYS A 21 -3.873 -14.354 2.063 1.00 0.00 C ATOM 309 NZ LYS A 21 -5.148 -15.120 2.076 1.00 0.00 N ATOM 0 H LYS A 21 -1.807 -9.765 2.020 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.567 -11.354 0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.446 -10.389 0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.899 -11.707 -0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.930 -12.590 1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.250 -11.610 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.878 -12.842 0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.617 -13.686 0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.043 -15.035 1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.707 -13.910 3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.104 -15.856 2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.938 -14.475 2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.295 -15.565 1.148 1.00 0.00 H new ATOM 323 N CYS A 22 -1.350 -8.362 -0.850 1.00 0.00 N ATOM 324 CA CYS A 22 -1.291 -7.358 -1.896 1.00 0.00 C ATOM 325 C CYS A 22 0.063 -6.657 -1.885 1.00 0.00 C ATOM 326 O CYS A 22 0.999 -7.055 -2.581 1.00 0.00 O ATOM 327 CB CYS A 22 -2.384 -6.333 -1.641 1.00 0.00 C ATOM 328 SG CYS A 22 -3.457 -5.921 -3.047 1.00 0.00 S ATOM 0 H CYS A 22 -1.515 -7.977 0.080 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.430 -7.837 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.012 -6.700 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.914 -5.414 -1.290 1.00 0.00 H new ATOM 333 N GLY A 23 0.155 -5.621 -1.059 1.00 0.00 N ATOM 334 CA GLY A 23 1.338 -4.790 -1.022 1.00 0.00 C ATOM 335 C GLY A 23 1.350 -3.797 -2.163 1.00 0.00 C ATOM 336 O GLY A 23 2.410 -3.358 -2.607 1.00 0.00 O ATOM 0 H GLY A 23 -0.579 -5.342 -0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.380 -4.256 -0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.227 -5.418 -1.075 1.00 0.00 H new ATOM 340 N ASN A 24 0.160 -3.456 -2.638 1.00 0.00 N ATOM 341 CA ASN A 24 0.000 -2.516 -3.742 1.00 0.00 C ATOM 342 C ASN A 24 0.125 -1.079 -3.255 1.00 0.00 C ATOM 343 O ASN A 24 -0.456 -0.715 -2.234 1.00 0.00 O ATOM 344 CB ASN A 24 -1.374 -2.704 -4.394 1.00 0.00 C ATOM 345 CG ASN A 24 -1.724 -1.588 -5.363 1.00 0.00 C ATOM 346 OD1 ASN A 24 -1.281 -1.583 -6.508 1.00 0.00 O ATOM 347 ND2 ASN A 24 -2.524 -0.634 -4.911 1.00 0.00 N ATOM 0 H ASN A 24 -0.719 -3.821 -2.272 1.00 0.00 H new ATOM 0 HA ASN A 24 0.787 -2.714 -4.469 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.393 -3.657 -4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.136 -2.756 -3.616 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.792 0.139 -5.521 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.873 -0.672 -3.953 1.00 0.00 H new ATOM 354 N VAL A 25 0.877 -0.266 -3.984 1.00 0.00 N ATOM 355 CA VAL A 25 0.951 1.156 -3.688 1.00 0.00 C ATOM 356 C VAL A 25 -0.275 1.866 -4.247 1.00 0.00 C ATOM 357 O VAL A 25 -0.486 1.907 -5.461 1.00 0.00 O ATOM 358 CB VAL A 25 2.226 1.821 -4.253 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.383 1.681 -3.278 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.598 1.241 -5.606 1.00 0.00 C ATOM 0 H VAL A 25 1.441 -0.565 -4.780 1.00 0.00 H new ATOM 0 HA VAL A 25 0.986 1.250 -2.603 1.00 0.00 H new ATOM 0 HB VAL A 25 2.014 2.881 -4.389 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.271 2.156 -3.696 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.124 2.162 -2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.586 0.624 -3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.499 1.730 -5.976 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.781 0.171 -5.505 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.781 1.405 -6.309 1.00 0.00 H new ATOM 370 N ASN A 26 -1.091 2.404 -3.357 1.00 0.00 N ATOM 371 CA ASN A 26 -2.323 3.064 -3.753 1.00 0.00 C ATOM 372 C ASN A 26 -2.076 4.546 -3.996 1.00 0.00 C ATOM 373 O ASN A 26 -1.106 5.103 -3.492 1.00 0.00 O ATOM 374 CB ASN A 26 -3.397 2.857 -2.686 1.00 0.00 C ATOM 375 CG ASN A 26 -4.248 1.637 -2.977 1.00 0.00 C ATOM 376 OD1 ASN A 26 -5.109 1.673 -3.853 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.006 0.548 -2.253 1.00 0.00 N ATOM 0 H ASN A 26 -0.921 2.396 -2.351 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.676 2.623 -4.685 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.924 2.747 -1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.033 3.741 -2.634 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.545 -0.302 -2.415 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.281 0.563 -1.536 1.00 0.00 H new ATOM 384 N PHE A 27 -2.962 5.169 -4.776 1.00 0.00 N ATOM 385 CA PHE A 27 -2.807 6.566 -5.189 1.00 0.00 C ATOM 386 C PHE A 27 -2.595 7.500 -3.992 1.00 0.00 C ATOM 387 O PHE A 27 -1.475 7.931 -3.733 1.00 0.00 O ATOM 388 CB PHE A 27 -4.032 7.009 -5.997 1.00 0.00 C ATOM 389 CG PHE A 27 -3.906 8.383 -6.595 1.00 0.00 C ATOM 390 CD1 PHE A 27 -2.857 8.693 -7.446 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.839 9.362 -6.304 1.00 0.00 C ATOM 392 CE1 PHE A 27 -2.745 9.955 -7.997 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.732 10.625 -6.852 1.00 0.00 C ATOM 394 CZ PHE A 27 -3.686 10.922 -7.697 1.00 0.00 C ATOM 0 H PHE A 27 -3.804 4.722 -5.138 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.915 6.630 -5.812 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.206 6.290 -6.798 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.909 6.984 -5.350 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.119 7.940 -7.681 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.661 9.136 -5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.924 10.185 -8.660 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.468 11.380 -6.618 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.601 11.910 -8.125 1.00 0.00 H new ATOM 404 N ALA A 28 -3.680 7.815 -3.287 1.00 0.00 N ATOM 405 CA ALA A 28 -3.623 8.663 -2.096 1.00 0.00 C ATOM 406 C ALA A 28 -5.009 8.807 -1.490 1.00 0.00 C ATOM 407 O ALA A 28 -5.264 8.330 -0.386 1.00 0.00 O ATOM 408 CB ALA A 28 -3.055 10.038 -2.417 1.00 0.00 C ATOM 0 H ALA A 28 -4.618 7.492 -3.523 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.959 8.182 -1.377 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.027 10.641 -1.509 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.045 9.931 -2.813 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.685 10.528 -3.159 1.00 0.00 H new ATOM 414 N ARG A 29 -5.913 9.447 -2.234 1.00 0.00 N ATOM 415 CA ARG A 29 -7.303 9.616 -1.815 1.00 0.00 C ATOM 416 C ARG A 29 -8.078 8.297 -1.873 1.00 0.00 C ATOM 417 O ARG A 29 -9.302 8.289 -1.998 1.00 0.00 O ATOM 418 CB ARG A 29 -7.984 10.627 -2.732 1.00 0.00 C ATOM 419 CG ARG A 29 -8.027 12.045 -2.193 1.00 0.00 C ATOM 420 CD ARG A 29 -6.847 12.366 -1.286 1.00 0.00 C ATOM 421 NE ARG A 29 -6.817 13.784 -0.920 1.00 0.00 N ATOM 422 CZ ARG A 29 -6.570 14.777 -1.779 1.00 0.00 C ATOM 423 NH1 ARG A 29 -6.239 14.510 -3.037 1.00 0.00 N ATOM 424 NH2 ARG A 29 -6.636 16.037 -1.370 1.00 0.00 N ATOM 0 H ARG A 29 -5.702 9.861 -3.142 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.301 9.967 -0.783 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.466 10.633 -3.691 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.004 10.294 -2.923 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.040 12.746 -3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.955 12.191 -1.640 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.906 11.758 -0.383 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.918 12.100 -1.790 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.996 14.029 0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.172 13.542 -3.352 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.052 15.273 -3.688 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.875 16.247 -0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.448 16.796 -2.025 1.00 0.00 H new ATOM 438 N ARG A 30 -7.365 7.192 -1.783 1.00 0.00 N ATOM 439 CA ARG A 30 -7.971 5.879 -1.883 1.00 0.00 C ATOM 440 C ARG A 30 -8.380 5.384 -0.505 1.00 0.00 C ATOM 441 O ARG A 30 -7.556 5.307 0.406 1.00 0.00 O ATOM 442 CB ARG A 30 -6.997 4.889 -2.533 1.00 0.00 C ATOM 443 CG ARG A 30 -7.030 4.903 -4.054 1.00 0.00 C ATOM 444 CD ARG A 30 -7.898 3.783 -4.606 1.00 0.00 C ATOM 445 NE ARG A 30 -7.706 3.593 -6.043 1.00 0.00 N ATOM 446 CZ ARG A 30 -8.342 4.295 -6.982 1.00 0.00 C ATOM 447 NH1 ARG A 30 -9.247 5.207 -6.641 1.00 0.00 N ATOM 448 NH2 ARG A 30 -8.089 4.069 -8.264 1.00 0.00 N ATOM 0 H ARG A 30 -6.355 7.178 -1.639 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.861 5.953 -2.509 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.985 5.117 -2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.229 3.883 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.410 5.864 -4.401 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.016 4.803 -4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.666 2.855 -4.084 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.946 4.006 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.044 2.879 -6.346 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.458 5.373 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.730 5.741 -7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.408 3.358 -8.532 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.575 4.606 -8.982 1.00 0.00 H new ATOM 462 N THR A 31 -9.653 5.079 -0.351 1.00 0.00 N ATOM 463 CA THR A 31 -10.146 4.493 0.880 1.00 0.00 C ATOM 464 C THR A 31 -10.127 2.971 0.767 1.00 0.00 C ATOM 465 O THR A 31 -10.183 2.253 1.767 1.00 0.00 O ATOM 466 CB THR A 31 -11.567 4.985 1.191 1.00 0.00 C ATOM 467 OG1 THR A 31 -11.890 6.099 0.344 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.689 5.400 2.647 1.00 0.00 C ATOM 0 H THR A 31 -10.367 5.228 -1.065 1.00 0.00 H new ATOM 0 HA THR A 31 -9.496 4.802 1.698 1.00 0.00 H new ATOM 0 HB THR A 31 -12.263 4.167 1.004 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.798 6.409 0.544 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.704 5.745 2.843 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.465 4.548 3.288 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.985 6.206 2.856 1.00 0.00 H new ATOM 476 N SER A 32 -10.038 2.497 -0.469 1.00 0.00 N ATOM 477 CA SER A 32 -9.886 1.082 -0.754 1.00 0.00 C ATOM 478 C SER A 32 -8.762 0.887 -1.769 1.00 0.00 C ATOM 479 O SER A 32 -8.273 1.857 -2.351 1.00 0.00 O ATOM 480 CB SER A 32 -11.197 0.501 -1.287 1.00 0.00 C ATOM 481 OG SER A 32 -12.255 0.677 -0.357 1.00 0.00 O ATOM 0 H SER A 32 -10.070 3.086 -1.301 1.00 0.00 H new ATOM 0 HA SER A 32 -9.632 0.555 0.166 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.455 0.984 -2.230 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.068 -0.561 -1.497 1.00 0.00 H new ATOM 0 HG SER A 32 -13.080 0.298 -0.725 1.00 0.00 H new ATOM 487 N CYS A 33 -8.347 -0.355 -1.949 1.00 0.00 N ATOM 488 CA CYS A 33 -7.280 -0.703 -2.881 1.00 0.00 C ATOM 489 C CYS A 33 -7.633 -0.405 -4.332 1.00 0.00 C ATOM 490 O CYS A 33 -8.796 -0.197 -4.692 1.00 0.00 O ATOM 491 CB CYS A 33 -6.975 -2.187 -2.768 1.00 0.00 C ATOM 492 SG CYS A 33 -5.281 -2.680 -3.222 1.00 0.00 S ATOM 0 H CYS A 33 -8.739 -1.155 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.420 -0.091 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.163 -2.501 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.675 -2.733 -3.401 1.00 0.00 H new ATOM 497 N ASP A 34 -6.594 -0.402 -5.151 1.00 0.00 N ATOM 498 CA ASP A 34 -6.729 -0.330 -6.597 1.00 0.00 C ATOM 499 C ASP A 34 -6.550 -1.725 -7.188 1.00 0.00 C ATOM 500 O ASP A 34 -7.067 -2.039 -8.260 1.00 0.00 O ATOM 501 CB ASP A 34 -5.673 0.619 -7.180 1.00 0.00 C ATOM 502 CG ASP A 34 -5.963 1.025 -8.614 1.00 0.00 C ATOM 503 OD1 ASP A 34 -5.727 0.211 -9.533 1.00 0.00 O ATOM 504 OD2 ASP A 34 -6.422 2.163 -8.830 1.00 0.00 O ATOM 0 H ASP A 34 -5.627 -0.450 -4.829 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.719 0.051 -6.847 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.616 1.514 -6.560 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.696 0.137 -7.136 1.00 0.00 H new ATOM 509 N ARG A 35 -5.839 -2.570 -6.451 1.00 0.00 N ATOM 510 CA ARG A 35 -5.427 -3.868 -6.963 1.00 0.00 C ATOM 511 C ARG A 35 -6.434 -4.952 -6.610 1.00 0.00 C ATOM 512 O ARG A 35 -6.980 -5.614 -7.496 1.00 0.00 O ATOM 513 CB ARG A 35 -4.049 -4.241 -6.413 1.00 0.00 C ATOM 514 CG ARG A 35 -2.985 -4.394 -7.487 1.00 0.00 C ATOM 515 CD ARG A 35 -2.388 -5.790 -7.482 1.00 0.00 C ATOM 516 NE ARG A 35 -2.597 -6.468 -8.760 1.00 0.00 N ATOM 517 CZ ARG A 35 -3.283 -7.600 -8.904 1.00 0.00 C ATOM 518 NH1 ARG A 35 -3.740 -8.251 -7.839 1.00 0.00 N ATOM 519 NH2 ARG A 35 -3.487 -8.094 -10.119 1.00 0.00 N ATOM 0 H ARG A 35 -5.536 -2.378 -5.496 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.376 -3.794 -8.049 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.731 -3.476 -5.705 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.130 -5.176 -5.858 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.420 -4.187 -8.464 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.196 -3.659 -7.327 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.320 -5.729 -7.272 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.838 -6.376 -6.680 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.191 -6.047 -9.596 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.566 -7.884 -6.903 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.265 -9.118 -7.957 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.119 -7.607 -10.936 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.012 -8.961 -10.236 1.00 0.00 H new ATOM 533 N CYS A 36 -6.684 -5.138 -5.324 1.00 0.00 N ATOM 534 CA CYS A 36 -7.552 -6.214 -4.885 1.00 0.00 C ATOM 535 C CYS A 36 -8.987 -5.721 -4.728 1.00 0.00 C ATOM 536 O CYS A 36 -9.907 -6.238 -5.362 1.00 0.00 O ATOM 537 CB CYS A 36 -7.031 -6.824 -3.576 1.00 0.00 C ATOM 538 SG CYS A 36 -7.024 -5.692 -2.147 1.00 0.00 S ATOM 0 H CYS A 36 -6.301 -4.563 -4.573 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.549 -6.993 -5.647 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.642 -7.693 -3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.015 -7.184 -3.740 1.00 0.00 H new ATOM 543 N GLY A 37 -9.159 -4.706 -3.900 1.00 0.00 N ATOM 544 CA GLY A 37 -10.476 -4.168 -3.639 1.00 0.00 C ATOM 545 C GLY A 37 -10.764 -4.087 -2.158 1.00 0.00 C ATOM 546 O GLY A 37 -11.847 -3.668 -1.751 1.00 0.00 O ATOM 0 H GLY A 37 -8.402 -4.240 -3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.557 -3.175 -4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.227 -4.794 -4.122 1.00 0.00 H new ATOM 550 N ARG A 38 -9.798 -4.501 -1.348 1.00 0.00 N ATOM 551 CA ARG A 38 -9.927 -4.416 0.099 1.00 0.00 C ATOM 552 C ARG A 38 -9.923 -2.958 0.542 1.00 0.00 C ATOM 553 O ARG A 38 -9.214 -2.132 -0.028 1.00 0.00 O ATOM 554 CB ARG A 38 -8.780 -5.162 0.783 1.00 0.00 C ATOM 555 CG ARG A 38 -9.158 -6.546 1.282 1.00 0.00 C ATOM 556 CD ARG A 38 -8.626 -7.636 0.362 1.00 0.00 C ATOM 557 NE ARG A 38 -7.534 -8.398 0.972 1.00 0.00 N ATOM 558 CZ ARG A 38 -6.344 -8.584 0.393 1.00 0.00 C ATOM 559 NH1 ARG A 38 -6.074 -8.020 -0.776 1.00 0.00 N ATOM 560 NH2 ARG A 38 -5.413 -9.302 1.000 1.00 0.00 N ATOM 0 H ARG A 38 -8.916 -4.899 -1.670 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.872 -4.877 0.387 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.950 -5.253 0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.423 -4.568 1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.763 -6.692 2.287 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.243 -6.625 1.352 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.438 -8.315 0.101 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.276 -7.185 -0.567 1.00 0.00 H new ATOM 0 HE ARG A 38 -7.691 -8.810 1.892 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -6.776 -7.441 -1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.164 -8.165 -1.214 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.602 -9.716 1.913 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.506 -9.442 0.555 1.00 0.00 H new ATOM 574 N GLU A 39 -10.726 -2.644 1.542 1.00 0.00 N ATOM 575 CA GLU A 39 -10.777 -1.287 2.071 1.00 0.00 C ATOM 576 C GLU A 39 -9.722 -1.099 3.156 1.00 0.00 C ATOM 577 O GLU A 39 -9.063 -2.058 3.567 1.00 0.00 O ATOM 578 CB GLU A 39 -12.169 -0.970 2.630 1.00 0.00 C ATOM 579 CG GLU A 39 -12.835 -2.141 3.330 1.00 0.00 C ATOM 580 CD GLU A 39 -13.722 -2.939 2.401 1.00 0.00 C ATOM 581 OE1 GLU A 39 -14.752 -2.397 1.944 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.386 -4.105 2.115 1.00 0.00 O ATOM 0 H GLU A 39 -11.351 -3.304 2.005 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.569 -0.597 1.253 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.087 -0.140 3.331 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.810 -0.636 1.814 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -12.069 -2.795 3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.429 -1.771 4.166 1.00 0.00 H new ATOM 589 N LYS A 40 -9.570 0.137 3.613 1.00 0.00 N ATOM 590 CA LYS A 40 -8.620 0.468 4.667 1.00 0.00 C ATOM 591 C LYS A 40 -9.109 -0.046 6.022 1.00 0.00 C ATOM 592 O LYS A 40 -9.447 0.733 6.910 1.00 0.00 O ATOM 593 CB LYS A 40 -8.419 1.983 4.715 1.00 0.00 C ATOM 594 CG LYS A 40 -6.966 2.403 4.797 1.00 0.00 C ATOM 595 CD LYS A 40 -6.651 3.474 3.770 1.00 0.00 C ATOM 596 CE LYS A 40 -6.065 4.716 4.415 1.00 0.00 C ATOM 597 NZ LYS A 40 -6.086 5.884 3.493 1.00 0.00 N ATOM 0 H LYS A 40 -10.100 0.936 3.265 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.668 -0.016 4.447 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.867 2.428 3.827 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.953 2.384 5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.748 2.778 5.797 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.324 1.538 4.634 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.948 3.079 3.036 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.560 3.739 3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.627 4.956 5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.039 4.515 4.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.677 6.712 3.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.528 5.665 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.067 6.092 3.219 1.00 0.00 H new ATOM 611 N THR A 41 -9.137 -1.362 6.165 1.00 0.00 N ATOM 612 CA THR A 41 -9.667 -1.995 7.362 1.00 0.00 C ATOM 613 C THR A 41 -8.646 -1.989 8.503 1.00 0.00 C ATOM 614 O THR A 41 -9.012 -1.859 9.671 1.00 0.00 O ATOM 615 CB THR A 41 -10.137 -3.441 7.063 1.00 0.00 C ATOM 616 OG1 THR A 41 -10.703 -4.041 8.236 1.00 0.00 O ATOM 617 CG2 THR A 41 -8.989 -4.303 6.555 1.00 0.00 C ATOM 0 H THR A 41 -8.796 -2.016 5.461 1.00 0.00 H new ATOM 0 HA THR A 41 -10.529 -1.410 7.683 1.00 0.00 H new ATOM 0 HB THR A 41 -10.898 -3.382 6.285 1.00 0.00 H new ATOM 0 HG1 THR A 41 -10.996 -4.953 8.028 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.352 -5.311 6.355 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.589 -3.872 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 41 -8.203 -4.344 7.309 1.00 0.00 H new ATOM 625 N THR A 42 -7.368 -2.123 8.171 1.00 0.00 N ATOM 626 CA THR A 42 -6.323 -2.116 9.183 1.00 0.00 C ATOM 627 C THR A 42 -5.928 -0.687 9.541 1.00 0.00 C ATOM 628 O THR A 42 -6.082 -0.258 10.688 1.00 0.00 O ATOM 629 CB THR A 42 -5.086 -2.898 8.711 1.00 0.00 C ATOM 630 OG1 THR A 42 -5.446 -3.733 7.604 1.00 0.00 O ATOM 631 CG2 THR A 42 -4.522 -3.752 9.837 1.00 0.00 C ATOM 0 H THR A 42 -7.033 -2.237 7.214 1.00 0.00 H new ATOM 0 HA THR A 42 -6.722 -2.606 10.071 1.00 0.00 H new ATOM 0 HB THR A 42 -4.319 -2.187 8.404 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.636 -4.009 7.125 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.648 -4.295 9.479 1.00 0.00 H new ATOM 0 HG22 THR A 42 -4.234 -3.111 10.671 1.00 0.00 H new ATOM 0 HG23 THR A 42 -5.279 -4.462 10.170 1.00 0.00 H new ATOM 639 N GLY A 43 -5.440 0.049 8.553 1.00 0.00 N ATOM 640 CA GLY A 43 -5.059 1.428 8.771 1.00 0.00 C ATOM 641 C GLY A 43 -3.969 1.865 7.819 1.00 0.00 C ATOM 642 O GLY A 43 -4.035 1.557 6.628 1.00 0.00 O ATOM 0 H GLY A 43 -5.301 -0.287 7.600 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.931 2.070 8.646 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.716 1.553 9.798 1.00 0.00 H new ATOM 646 N PRO A 44 -2.951 2.583 8.317 1.00 0.00 N ATOM 647 CA PRO A 44 -1.824 3.028 7.500 1.00 0.00 C ATOM 648 C PRO A 44 -0.740 1.961 7.377 1.00 0.00 C ATOM 649 O PRO A 44 0.298 2.183 6.750 1.00 0.00 O ATOM 650 CB PRO A 44 -1.304 4.233 8.278 1.00 0.00 C ATOM 651 CG PRO A 44 -1.594 3.915 9.707 1.00 0.00 C ATOM 652 CD PRO A 44 -2.825 3.037 9.717 1.00 0.00 C ATOM 0 HA PRO A 44 -2.115 3.250 6.473 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -0.236 4.380 8.114 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.803 5.151 7.967 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.750 3.403 10.168 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.765 4.827 10.279 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.710 2.196 10.401 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.707 3.590 10.038 1.00 0.00 H new ATOM 660 N ILE A 45 -0.983 0.812 7.995 1.00 0.00 N ATOM 661 CA ILE A 45 -0.041 -0.297 7.975 1.00 0.00 C ATOM 662 C ILE A 45 -0.794 -1.593 7.710 1.00 0.00 C ATOM 663 O ILE A 45 -0.261 -2.465 6.991 1.00 0.00 O ATOM 664 CB ILE A 45 0.730 -0.422 9.314 1.00 0.00 C ATOM 665 CG1 ILE A 45 1.316 0.929 9.737 1.00 0.00 C ATOM 666 CG2 ILE A 45 1.834 -1.461 9.200 1.00 0.00 C ATOM 667 CD1 ILE A 45 1.045 1.280 11.184 1.00 0.00 C ATOM 668 OXT ILE A 45 -1.927 -1.724 8.218 1.00 0.00 O ATOM 0 H ILE A 45 -1.836 0.624 8.522 1.00 0.00 H new ATOM 0 HA ILE A 45 0.684 -0.106 7.184 1.00 0.00 H new ATOM 0 HB ILE A 45 0.024 -0.744 10.079 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.393 0.917 9.570 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.904 1.710 9.099 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.364 -1.534 10.150 1.00 0.00 H new ATOM 0 HG22 ILE A 45 1.399 -2.429 8.952 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.532 -1.166 8.417 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.489 2.249 11.413 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.031 1.325 11.352 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.482 0.519 11.831 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -5.017 -4.612 -2.112 1.00 0.00 ZN