USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 ASN : amide:sc= -0.826 K(o=-0.75,f=-4.2) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -157:sc= 0.764 (180deg=-0.209) USER MOD Set 1.3: A 34 ASN : amide:sc= -0.685 K(o=-0.75,f=-8.9!) USER MOD Set 2.1: A 12 MET CE :methyl -179:sc= -6.64! (180deg=-6.64!) USER MOD Set 2.2: A 15 LYS NZ :NH3+ 170:sc= 0.536 (180deg=0.394) USER MOD Single : A 1 MET CE :methyl -173:sc= -0.277 (180deg=-0.43) USER MOD Single : A 1 MET N :NH3+ 140:sc= -0.0234 (180deg=-0.528) USER MOD Single : A 3 MET CE :methyl -160:sc= -0.449 (180deg=-1.5) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0464 X(o=-0.046,f=-0.11) USER MOD Single : A 14 LYS NZ :NH3+ -160:sc=-0.00911 (180deg=-0.202) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.101 -0.474 0.297 1.00 0.00 N ATOM 2 CA MET A 1 2.015 -0.349 -0.849 1.00 0.00 C ATOM 3 C MET A 1 2.536 1.088 -0.979 1.00 0.00 C ATOM 4 O MET A 1 1.926 2.037 -0.485 1.00 0.00 O ATOM 5 CB MET A 1 1.258 -0.761 -2.139 1.00 0.00 C ATOM 6 CG MET A 1 -0.025 0.067 -2.391 1.00 0.00 C ATOM 7 SD MET A 1 -1.037 -0.588 -3.743 1.00 0.00 S ATOM 8 CE MET A 1 0.089 -0.409 -5.148 1.00 0.00 C ATOM 0 H1 MET A 1 0.303 -1.089 0.039 1.00 0.00 H new ATOM 0 H2 MET A 1 1.610 -0.888 1.104 1.00 0.00 H new ATOM 0 H3 MET A 1 0.742 0.466 0.559 1.00 0.00 H new ATOM 0 HA MET A 1 2.874 -1.003 -0.696 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.926 -0.651 -2.994 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.993 -1.816 -2.074 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.620 0.091 -1.478 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.252 1.096 -2.618 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.438 -0.654 -6.070 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.448 0.619 -5.198 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.936 -1.084 -5.024 1.00 0.00 H new ATOM 20 N CYS A 2 3.680 1.249 -1.644 1.00 0.00 N ATOM 21 CA CYS A 2 4.245 2.577 -1.945 1.00 0.00 C ATOM 22 C CYS A 2 3.665 3.055 -3.282 1.00 0.00 C ATOM 23 O CYS A 2 3.265 4.206 -3.446 1.00 0.00 O ATOM 24 CB CYS A 2 5.789 2.475 -2.012 1.00 0.00 C ATOM 25 SG CYS A 2 6.605 4.095 -2.060 1.00 0.00 S ATOM 0 H CYS A 2 4.243 0.472 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 2 3.987 3.295 -1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.149 1.919 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.072 1.905 -2.897 1.00 0.00 H new ATOM 30 N MET A 3 3.609 2.127 -4.242 1.00 0.00 N ATOM 31 CA MET A 3 3.092 2.376 -5.604 1.00 0.00 C ATOM 32 C MET A 3 2.905 1.016 -6.317 1.00 0.00 C ATOM 33 O MET A 3 3.099 -0.022 -5.687 1.00 0.00 O ATOM 34 CB MET A 3 4.105 3.284 -6.351 1.00 0.00 C ATOM 35 CG MET A 3 5.485 2.636 -6.590 1.00 0.00 C ATOM 36 SD MET A 3 6.617 3.737 -7.478 1.00 0.00 S ATOM 37 CE MET A 3 5.682 4.059 -8.996 1.00 0.00 C ATOM 0 H MET A 3 3.924 1.167 -4.100 1.00 0.00 H new ATOM 0 HA MET A 3 2.127 2.882 -5.581 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.679 3.568 -7.313 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.242 4.202 -5.779 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.926 2.361 -5.632 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.358 1.714 -7.158 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.360 4.409 -9.774 1.00 0.00 H new ATOM 0 HE2 MET A 3 5.196 3.141 -9.325 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.927 4.821 -8.803 1.00 0.00 H new ATOM 47 N PRO A 4 2.482 0.920 -7.585 1.00 0.00 N ATOM 48 CA PRO A 4 2.492 -0.374 -8.298 1.00 0.00 C ATOM 49 C PRO A 4 3.895 -0.797 -8.765 1.00 0.00 C ATOM 50 O PRO A 4 4.812 0.021 -8.852 1.00 0.00 O ATOM 51 CB PRO A 4 1.565 -0.125 -9.498 1.00 0.00 C ATOM 52 CG PRO A 4 1.733 1.364 -9.773 1.00 0.00 C ATOM 53 CD PRO A 4 1.830 1.981 -8.371 1.00 0.00 C ATOM 0 HA PRO A 4 2.168 -1.191 -7.653 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.853 -0.727 -10.360 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.530 -0.376 -9.265 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.628 1.564 -10.362 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.887 1.767 -10.331 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.417 2.899 -8.374 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.847 2.232 -7.972 1.00 0.00 H new ATOM 61 N CYS A 5 4.065 -2.081 -9.095 1.00 0.00 N ATOM 62 CA CYS A 5 5.347 -2.605 -9.608 1.00 0.00 C ATOM 63 C CYS A 5 5.178 -3.139 -11.033 1.00 0.00 C ATOM 64 O CYS A 5 4.187 -3.793 -11.361 1.00 0.00 O ATOM 65 CB CYS A 5 5.849 -3.746 -8.696 1.00 0.00 C ATOM 66 SG CYS A 5 7.268 -4.623 -9.405 1.00 0.00 S ATOM 0 H CYS A 5 3.330 -2.784 -9.018 1.00 0.00 H new ATOM 0 HA CYS A 5 6.072 -1.792 -9.616 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.127 -3.336 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.038 -4.453 -8.523 1.00 0.00 H new ATOM 71 N PHE A 6 6.168 -2.867 -11.885 1.00 0.00 N ATOM 72 CA PHE A 6 6.112 -3.252 -13.307 1.00 0.00 C ATOM 73 C PHE A 6 7.455 -3.838 -13.752 1.00 0.00 C ATOM 74 O PHE A 6 8.309 -3.124 -14.284 1.00 0.00 O ATOM 75 CB PHE A 6 5.738 -2.019 -14.166 1.00 0.00 C ATOM 76 CG PHE A 6 4.463 -1.401 -13.761 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.277 -2.143 -13.809 1.00 0.00 C ATOM 78 CD2 PHE A 6 4.439 -0.083 -13.295 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.076 -1.570 -13.389 1.00 0.00 C ATOM 80 CE2 PHE A 6 3.235 0.490 -12.877 1.00 0.00 C ATOM 81 CZ PHE A 6 2.054 -0.254 -12.924 1.00 0.00 C ATOM 0 H PHE A 6 7.024 -2.380 -11.619 1.00 0.00 H new ATOM 0 HA PHE A 6 5.348 -4.017 -13.442 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.534 -1.278 -14.094 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.675 -2.318 -15.212 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.292 -3.160 -14.172 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.352 0.493 -13.258 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.163 -2.145 -13.424 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.218 1.508 -12.518 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.124 0.189 -12.601 1.00 0.00 H new ATOM 91 N THR A 7 7.667 -5.131 -13.477 1.00 0.00 N ATOM 92 CA THR A 7 8.922 -5.837 -13.823 1.00 0.00 C ATOM 93 C THR A 7 9.073 -6.136 -15.337 1.00 0.00 C ATOM 94 O THR A 7 9.459 -7.229 -15.757 1.00 0.00 O ATOM 95 CB THR A 7 9.000 -7.143 -12.991 1.00 0.00 C ATOM 96 OG1 THR A 7 7.910 -7.998 -13.349 1.00 0.00 O ATOM 97 CG2 THR A 7 8.963 -6.891 -11.471 1.00 0.00 C ATOM 0 H THR A 7 6.980 -5.722 -13.010 1.00 0.00 H new ATOM 0 HA THR A 7 9.752 -5.174 -13.578 1.00 0.00 H new ATOM 0 HB THR A 7 9.958 -7.611 -13.219 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.958 -8.825 -12.826 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.021 -7.843 -10.943 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.809 -6.265 -11.185 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.033 -6.386 -11.208 1.00 0.00 H new ATOM 105 N THR A 8 8.745 -5.153 -16.170 1.00 0.00 N ATOM 106 CA THR A 8 9.029 -5.167 -17.614 1.00 0.00 C ATOM 107 C THR A 8 10.324 -4.384 -17.874 1.00 0.00 C ATOM 108 O THR A 8 11.150 -4.761 -18.706 1.00 0.00 O ATOM 109 CB THR A 8 7.832 -4.548 -18.382 1.00 0.00 C ATOM 110 OG1 THR A 8 8.119 -4.531 -19.784 1.00 0.00 O ATOM 111 CG2 THR A 8 7.456 -3.119 -17.927 1.00 0.00 C ATOM 0 H THR A 8 8.266 -4.307 -15.862 1.00 0.00 H new ATOM 0 HA THR A 8 9.164 -6.190 -17.967 1.00 0.00 H new ATOM 0 HB THR A 8 6.973 -5.181 -18.158 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.361 -4.141 -20.268 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.610 -2.761 -18.514 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.185 -3.133 -16.871 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.307 -2.454 -18.074 1.00 0.00 H new ATOM 119 N ASP A 9 10.502 -3.285 -17.134 1.00 0.00 N ATOM 120 CA ASP A 9 11.649 -2.384 -17.321 1.00 0.00 C ATOM 121 C ASP A 9 12.821 -2.798 -16.415 1.00 0.00 C ATOM 122 O ASP A 9 12.642 -2.958 -15.208 1.00 0.00 O ATOM 123 CB ASP A 9 11.166 -0.943 -16.992 1.00 0.00 C ATOM 124 CG ASP A 9 12.305 0.091 -16.926 1.00 0.00 C ATOM 125 OD1 ASP A 9 13.245 0.013 -17.712 1.00 0.00 O ATOM 126 OD2 ASP A 9 12.220 0.995 -16.095 1.00 0.00 O ATOM 0 H ASP A 9 9.863 -2.995 -16.394 1.00 0.00 H new ATOM 0 HA ASP A 9 12.013 -2.434 -18.347 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.446 -0.629 -17.747 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.641 -0.954 -16.037 1.00 0.00 H new ATOM 131 N PRO A 10 14.036 -2.981 -16.957 1.00 0.00 N ATOM 132 CA PRO A 10 15.242 -3.307 -16.168 1.00 0.00 C ATOM 133 C PRO A 10 15.604 -2.226 -15.137 1.00 0.00 C ATOM 134 O PRO A 10 16.427 -2.444 -14.247 1.00 0.00 O ATOM 135 CB PRO A 10 16.352 -3.449 -17.225 1.00 0.00 C ATOM 136 CG PRO A 10 15.851 -2.615 -18.395 1.00 0.00 C ATOM 137 CD PRO A 10 14.346 -2.903 -18.395 1.00 0.00 C ATOM 0 HA PRO A 10 15.090 -4.207 -15.573 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.308 -3.081 -16.852 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.501 -4.490 -17.511 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.060 -1.554 -18.255 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.320 -2.911 -19.333 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.782 -2.112 -18.889 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.111 -3.833 -18.912 1.00 0.00 H new ATOM 145 N ASN A 11 14.965 -1.060 -15.236 1.00 0.00 N ATOM 146 CA ASN A 11 15.202 0.060 -14.314 1.00 0.00 C ATOM 147 C ASN A 11 14.005 0.253 -13.368 1.00 0.00 C ATOM 148 O ASN A 11 14.102 0.976 -12.377 1.00 0.00 O ATOM 149 CB ASN A 11 15.440 1.309 -15.191 1.00 0.00 C ATOM 150 CG ASN A 11 15.220 2.614 -14.425 1.00 0.00 C ATOM 151 OD1 ASN A 11 16.072 3.097 -13.684 1.00 0.00 O ATOM 152 ND2 ASN A 11 14.023 3.169 -14.579 1.00 0.00 N ATOM 0 H ASN A 11 14.269 -0.862 -15.955 1.00 0.00 H new ATOM 0 HA ASN A 11 16.066 -0.129 -13.676 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.458 1.287 -15.580 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.770 1.279 -16.050 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.788 4.023 -14.073 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.339 2.741 -15.203 1.00 0.00 H new ATOM 159 N MET A 12 12.862 -0.385 -13.637 1.00 0.00 N ATOM 160 CA MET A 12 11.716 -0.307 -12.715 1.00 0.00 C ATOM 161 C MET A 12 12.087 -0.761 -11.296 1.00 0.00 C ATOM 162 O MET A 12 11.611 -0.190 -10.322 1.00 0.00 O ATOM 163 CB MET A 12 10.480 -1.055 -13.265 1.00 0.00 C ATOM 164 CG MET A 12 9.447 -1.364 -12.161 1.00 0.00 C ATOM 165 SD MET A 12 9.817 -2.965 -11.406 1.00 0.00 S ATOM 166 CE MET A 12 9.441 -2.573 -9.688 1.00 0.00 C ATOM 0 H MET A 12 12.703 -0.953 -14.469 1.00 0.00 H new ATOM 0 HA MET A 12 11.438 0.744 -12.642 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.009 -0.453 -14.042 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.799 -1.986 -13.732 1.00 0.00 H new ATOM 0 HG2 MET A 12 9.466 -0.581 -11.403 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.442 -1.374 -12.583 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.631 -3.447 -9.065 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.072 -1.748 -9.357 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.393 -2.286 -9.601 1.00 0.00 H new ATOM 176 N ALA A 13 12.923 -1.792 -11.150 1.00 0.00 N ATOM 177 CA ALA A 13 13.368 -2.238 -9.811 1.00 0.00 C ATOM 178 C ALA A 13 14.037 -1.098 -9.020 1.00 0.00 C ATOM 179 O ALA A 13 13.937 -1.025 -7.793 1.00 0.00 O ATOM 180 CB ALA A 13 14.353 -3.413 -9.966 1.00 0.00 C ATOM 0 H ALA A 13 13.306 -2.333 -11.926 1.00 0.00 H new ATOM 0 HA ALA A 13 12.488 -2.556 -9.251 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.683 -3.744 -8.981 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.858 -4.238 -10.479 1.00 0.00 H new ATOM 0 HB3 ALA A 13 15.216 -3.090 -10.548 1.00 0.00 H new ATOM 186 N LYS A 14 14.724 -0.196 -9.730 1.00 0.00 N ATOM 187 CA LYS A 14 15.308 1.002 -9.104 1.00 0.00 C ATOM 188 C LYS A 14 14.175 1.941 -8.681 1.00 0.00 C ATOM 189 O LYS A 14 14.121 2.393 -7.543 1.00 0.00 O ATOM 190 CB LYS A 14 16.232 1.763 -10.091 1.00 0.00 C ATOM 191 CG LYS A 14 17.489 1.010 -10.592 1.00 0.00 C ATOM 192 CD LYS A 14 17.188 -0.216 -11.485 1.00 0.00 C ATOM 193 CE LYS A 14 17.368 -1.577 -10.782 1.00 0.00 C ATOM 194 NZ LYS A 14 18.788 -1.786 -10.463 1.00 0.00 N ATOM 0 H LYS A 14 14.890 -0.269 -10.734 1.00 0.00 H new ATOM 0 HA LYS A 14 15.900 0.685 -8.245 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.639 2.049 -10.959 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.558 2.685 -9.609 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.115 1.706 -11.151 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.068 0.682 -9.729 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.163 -0.142 -11.849 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.840 -0.183 -12.358 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.772 -1.608 -9.870 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.008 -2.380 -11.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 18.964 -2.800 -10.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.375 -1.447 -11.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 19.031 -1.259 -9.600 1.00 0.00 H new ATOM 208 N LYS A 15 13.240 2.210 -9.593 1.00 0.00 N ATOM 209 CA LYS A 15 12.112 3.124 -9.320 1.00 0.00 C ATOM 210 C LYS A 15 11.238 2.676 -8.131 1.00 0.00 C ATOM 211 O LYS A 15 10.780 3.508 -7.347 1.00 0.00 O ATOM 212 CB LYS A 15 11.308 3.349 -10.635 1.00 0.00 C ATOM 213 CG LYS A 15 9.764 3.340 -10.522 1.00 0.00 C ATOM 214 CD LYS A 15 9.198 1.907 -10.618 1.00 0.00 C ATOM 215 CE LYS A 15 7.719 1.793 -10.211 1.00 0.00 C ATOM 216 NZ LYS A 15 7.284 0.400 -10.375 1.00 0.00 N ATOM 0 H LYS A 15 13.235 1.811 -10.532 1.00 0.00 H new ATOM 0 HA LYS A 15 12.513 4.084 -8.996 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.612 4.306 -11.059 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.601 2.578 -11.348 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.465 3.788 -9.574 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.337 3.955 -11.314 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.312 1.550 -11.641 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.791 1.249 -9.983 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.588 2.109 -9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.107 2.453 -10.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.345 0.277 -9.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.235 0.168 -11.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.964 -0.233 -9.907 1.00 0.00 H new ATOM 230 N CYS A 16 10.985 1.374 -7.975 1.00 0.00 N ATOM 231 CA CYS A 16 10.265 0.870 -6.788 1.00 0.00 C ATOM 232 C CYS A 16 11.054 1.147 -5.504 1.00 0.00 C ATOM 233 O CYS A 16 10.481 1.529 -4.481 1.00 0.00 O ATOM 234 CB CYS A 16 9.998 -0.644 -6.923 1.00 0.00 C ATOM 235 SG CYS A 16 9.224 -1.329 -5.436 1.00 0.00 S ATOM 0 H CYS A 16 11.261 0.653 -8.642 1.00 0.00 H new ATOM 0 HA CYS A 16 9.313 1.397 -6.727 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.353 -0.824 -7.783 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.937 -1.163 -7.115 1.00 0.00 H new ATOM 240 N ARG A 17 12.376 0.968 -5.544 1.00 0.00 N ATOM 241 CA ARG A 17 13.217 1.387 -4.410 1.00 0.00 C ATOM 242 C ARG A 17 13.050 2.877 -4.106 1.00 0.00 C ATOM 243 O ARG A 17 12.715 3.241 -2.982 1.00 0.00 O ATOM 244 CB ARG A 17 14.693 1.076 -4.723 1.00 0.00 C ATOM 245 CG ARG A 17 15.087 -0.335 -4.267 1.00 0.00 C ATOM 246 CD ARG A 17 16.416 -0.808 -4.889 1.00 0.00 C ATOM 247 NE ARG A 17 16.773 -2.123 -4.329 1.00 0.00 N ATOM 248 CZ ARG A 17 16.058 -3.224 -4.573 1.00 0.00 C ATOM 249 NH1 ARG A 17 15.024 -3.223 -5.420 1.00 0.00 N ATOM 250 NH2 ARG A 17 16.395 -4.356 -3.962 1.00 0.00 N ATOM 0 H ARG A 17 12.881 0.548 -6.324 1.00 0.00 H new ATOM 0 HA ARG A 17 12.900 0.831 -3.527 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.866 1.173 -5.795 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.331 1.809 -4.230 1.00 0.00 H new ATOM 0 HG2 ARG A 17 15.172 -0.351 -3.180 1.00 0.00 H new ATOM 0 HG3 ARG A 17 14.295 -1.034 -4.535 1.00 0.00 H new ATOM 0 HD2 ARG A 17 16.320 -0.875 -5.973 1.00 0.00 H new ATOM 0 HD3 ARG A 17 17.205 -0.085 -4.683 1.00 0.00 H new ATOM 0 HE ARG A 17 17.597 -2.195 -3.733 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.761 -2.364 -5.902 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.498 -4.082 -5.584 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.187 -4.373 -3.320 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.861 -5.208 -4.135 1.00 0.00 H new ATOM 264 N ASP A 18 13.216 3.737 -5.111 1.00 0.00 N ATOM 265 CA ASP A 18 13.139 5.200 -4.935 1.00 0.00 C ATOM 266 C ASP A 18 11.790 5.667 -4.373 1.00 0.00 C ATOM 267 O ASP A 18 11.726 6.664 -3.654 1.00 0.00 O ATOM 268 CB ASP A 18 13.389 5.902 -6.290 1.00 0.00 C ATOM 269 CG ASP A 18 14.773 5.542 -6.855 1.00 0.00 C ATOM 270 OD1 ASP A 18 15.765 5.697 -6.143 1.00 0.00 O ATOM 271 OD2 ASP A 18 14.845 5.124 -8.009 1.00 0.00 O ATOM 0 H ASP A 18 13.407 3.447 -6.070 1.00 0.00 H new ATOM 0 HA ASP A 18 13.907 5.469 -4.209 1.00 0.00 H new ATOM 0 HB2 ASP A 18 12.616 5.611 -7.001 1.00 0.00 H new ATOM 0 HB3 ASP A 18 13.315 6.982 -6.162 1.00 0.00 H new ATOM 276 N CYS A 19 10.692 4.987 -4.710 1.00 0.00 N ATOM 277 CA CYS A 19 9.400 5.258 -4.047 1.00 0.00 C ATOM 278 C CYS A 19 9.560 5.108 -2.525 1.00 0.00 C ATOM 279 O CYS A 19 9.148 5.972 -1.750 1.00 0.00 O ATOM 280 CB CYS A 19 8.328 4.277 -4.581 1.00 0.00 C ATOM 281 SG CYS A 19 6.647 4.652 -4.000 1.00 0.00 S ATOM 0 H CYS A 19 10.662 4.258 -5.422 1.00 0.00 H new ATOM 0 HA CYS A 19 9.081 6.277 -4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.340 4.297 -5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.591 3.264 -4.278 1.00 0.00 H new ATOM 286 N CYS A 20 10.174 4.005 -2.093 1.00 0.00 N ATOM 287 CA CYS A 20 10.511 3.790 -0.670 1.00 0.00 C ATOM 288 C CYS A 20 11.789 4.533 -0.226 1.00 0.00 C ATOM 289 O CYS A 20 12.466 4.115 0.715 1.00 0.00 O ATOM 290 CB CYS A 20 10.752 2.279 -0.513 1.00 0.00 C ATOM 291 SG CYS A 20 10.909 1.705 1.197 1.00 0.00 S ATOM 0 H CYS A 20 10.452 3.239 -2.706 1.00 0.00 H new ATOM 0 HA CYS A 20 9.697 4.172 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.929 1.744 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.659 2.012 -1.055 1.00 0.00 H new ATOM 296 N GLY A 21 12.177 5.614 -0.906 1.00 0.00 N ATOM 297 CA GLY A 21 13.331 6.422 -0.469 1.00 0.00 C ATOM 298 C GLY A 21 14.657 5.689 -0.705 1.00 0.00 C ATOM 299 O GLY A 21 15.644 5.922 -0.009 1.00 0.00 O ATOM 0 H GLY A 21 11.719 5.952 -1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 21 13.338 7.369 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 21 13.229 6.659 0.590 1.00 0.00 H new ATOM 303 N GLY A 22 14.681 4.785 -1.687 1.00 0.00 N ATOM 304 CA GLY A 22 15.869 3.969 -1.982 1.00 0.00 C ATOM 305 C GLY A 22 15.714 2.523 -1.498 1.00 0.00 C ATOM 306 O GLY A 22 16.388 1.630 -2.010 1.00 0.00 O ATOM 0 H GLY A 22 13.886 4.596 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.052 3.973 -3.056 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.742 4.417 -1.508 1.00 0.00 H new ATOM 310 N ASN A 23 14.836 2.254 -0.519 1.00 0.00 N ATOM 311 CA ASN A 23 14.893 0.968 0.204 1.00 0.00 C ATOM 312 C ASN A 23 13.590 0.163 0.044 1.00 0.00 C ATOM 313 O ASN A 23 13.092 -0.473 0.974 1.00 0.00 O ATOM 314 CB ASN A 23 15.180 1.316 1.684 1.00 0.00 C ATOM 315 CG ASN A 23 15.759 0.101 2.414 1.00 0.00 C ATOM 316 OD1 ASN A 23 15.044 -0.754 2.935 1.00 0.00 O ATOM 317 ND2 ASN A 23 17.082 -0.009 2.448 1.00 0.00 N ATOM 0 H ASN A 23 14.097 2.887 -0.214 1.00 0.00 H new ATOM 0 HA ASN A 23 15.675 0.327 -0.202 1.00 0.00 H new ATOM 0 HB2 ASN A 23 15.880 2.149 1.739 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.261 1.639 2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 23 17.516 -0.809 2.910 1.00 0.00 H new ATOM 0 HD22 ASN A 23 17.665 0.706 2.013 1.00 0.00 H new ATOM 324 N GLY A 24 13.029 0.180 -1.166 1.00 0.00 N ATOM 325 CA GLY A 24 11.789 -0.562 -1.461 1.00 0.00 C ATOM 326 C GLY A 24 12.039 -1.949 -2.061 1.00 0.00 C ATOM 327 O GLY A 24 13.165 -2.323 -2.396 1.00 0.00 O ATOM 0 H GLY A 24 13.408 0.696 -1.960 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.212 -0.670 -0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.181 0.021 -2.153 1.00 0.00 H new ATOM 331 N LYS A 25 10.960 -2.723 -2.193 1.00 0.00 N ATOM 332 CA LYS A 25 11.010 -4.075 -2.779 1.00 0.00 C ATOM 333 C LYS A 25 9.737 -4.364 -3.584 1.00 0.00 C ATOM 334 O LYS A 25 8.629 -4.012 -3.177 1.00 0.00 O ATOM 335 CB LYS A 25 11.122 -5.141 -1.661 1.00 0.00 C ATOM 336 CG LYS A 25 12.455 -5.168 -0.880 1.00 0.00 C ATOM 337 CD LYS A 25 12.567 -4.163 0.290 1.00 0.00 C ATOM 338 CE LYS A 25 13.984 -4.200 0.894 1.00 0.00 C ATOM 339 NZ LYS A 25 14.151 -3.154 1.914 1.00 0.00 N ATOM 0 H LYS A 25 10.026 -2.436 -1.899 1.00 0.00 H new ATOM 0 HA LYS A 25 11.881 -4.119 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.311 -4.980 -0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.965 -6.123 -2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.604 -6.174 -0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.269 -4.975 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.341 -3.157 -0.063 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.831 -4.404 1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 25 14.168 -5.178 1.338 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.723 -4.064 0.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.162 -2.934 2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.640 -2.297 1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.770 -3.490 2.821 1.00 0.00 H new ATOM 353 N CYS A 26 9.880 -5.019 -4.739 1.00 0.00 N ATOM 354 CA CYS A 26 8.709 -5.402 -5.549 1.00 0.00 C ATOM 355 C CYS A 26 8.173 -6.777 -5.131 1.00 0.00 C ATOM 356 O CYS A 26 8.918 -7.748 -5.001 1.00 0.00 O ATOM 357 CB CYS A 26 9.076 -5.414 -7.048 1.00 0.00 C ATOM 358 SG CYS A 26 7.728 -6.069 -8.071 1.00 0.00 S ATOM 0 H CYS A 26 10.779 -5.294 -5.134 1.00 0.00 H new ATOM 0 HA CYS A 26 7.926 -4.663 -5.378 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.317 -4.401 -7.371 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.971 -6.018 -7.198 1.00 0.00 H new ATOM 363 N PHE A 27 6.860 -6.851 -4.924 1.00 0.00 N ATOM 364 CA PHE A 27 6.173 -8.090 -4.533 1.00 0.00 C ATOM 365 C PHE A 27 5.028 -8.350 -5.519 1.00 0.00 C ATOM 366 O PHE A 27 3.865 -8.024 -5.274 1.00 0.00 O ATOM 367 CB PHE A 27 5.673 -7.964 -3.075 1.00 0.00 C ATOM 368 CG PHE A 27 6.781 -7.757 -2.123 1.00 0.00 C ATOM 369 CD1 PHE A 27 7.740 -8.756 -1.927 1.00 0.00 C ATOM 370 CD2 PHE A 27 6.944 -6.516 -1.504 1.00 0.00 C ATOM 371 CE1 PHE A 27 8.857 -8.509 -1.128 1.00 0.00 C ATOM 372 CE2 PHE A 27 8.060 -6.267 -0.704 1.00 0.00 C ATOM 373 CZ PHE A 27 9.021 -7.263 -0.517 1.00 0.00 C ATOM 0 H PHE A 27 6.235 -6.051 -5.022 1.00 0.00 H new ATOM 0 HA PHE A 27 6.853 -8.941 -4.571 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.974 -7.131 -3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.124 -8.865 -2.801 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.616 -9.721 -2.395 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.202 -5.744 -1.645 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.596 -9.282 -0.981 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.181 -5.304 -0.230 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.888 -7.071 0.098 1.00 0.00 H new ATOM 383 N GLY A 28 5.367 -8.908 -6.683 1.00 0.00 N ATOM 384 CA GLY A 28 4.369 -9.110 -7.749 1.00 0.00 C ATOM 385 C GLY A 28 3.965 -7.773 -8.386 1.00 0.00 C ATOM 386 O GLY A 28 4.803 -6.886 -8.542 1.00 0.00 O ATOM 0 H GLY A 28 6.308 -9.225 -6.915 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.777 -9.772 -8.513 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.487 -9.602 -7.338 1.00 0.00 H new ATOM 390 N PRO A 29 2.697 -7.591 -8.777 1.00 0.00 N ATOM 391 CA PRO A 29 2.234 -6.358 -9.438 1.00 0.00 C ATOM 392 C PRO A 29 2.220 -5.128 -8.514 1.00 0.00 C ATOM 393 O PRO A 29 1.797 -4.046 -8.925 1.00 0.00 O ATOM 394 CB PRO A 29 0.814 -6.729 -9.904 1.00 0.00 C ATOM 395 CG PRO A 29 0.345 -7.733 -8.861 1.00 0.00 C ATOM 396 CD PRO A 29 1.607 -8.564 -8.587 1.00 0.00 C ATOM 0 HA PRO A 29 2.901 -6.057 -10.246 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.163 -5.855 -9.940 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.821 -7.163 -10.904 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.016 -7.239 -7.959 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.472 -8.351 -9.235 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.607 -8.977 -7.578 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.693 -9.405 -9.275 1.00 0.00 H new ATOM 404 N GLN A 30 2.657 -5.273 -7.256 1.00 0.00 N ATOM 405 CA GLN A 30 2.749 -4.122 -6.335 1.00 0.00 C ATOM 406 C GLN A 30 4.195 -3.807 -5.942 1.00 0.00 C ATOM 407 O GLN A 30 5.019 -4.699 -5.750 1.00 0.00 O ATOM 408 CB GLN A 30 1.952 -4.415 -5.049 1.00 0.00 C ATOM 409 CG GLN A 30 0.438 -4.579 -5.287 1.00 0.00 C ATOM 410 CD GLN A 30 -0.253 -4.828 -3.943 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.249 -3.982 -3.049 1.00 0.00 O ATOM 412 NE2 GLN A 30 -0.855 -6.001 -3.768 1.00 0.00 N ATOM 0 H GLN A 30 2.950 -6.163 -6.852 1.00 0.00 H new ATOM 0 HA GLN A 30 2.338 -3.261 -6.862 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.340 -5.324 -4.590 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.114 -3.605 -4.338 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.032 -3.684 -5.759 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.251 -5.411 -5.966 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.851 -6.693 -4.517 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.321 -6.208 -2.885 1.00 0.00 H new ATOM 421 N CYS A 31 4.512 -2.520 -5.818 1.00 0.00 N ATOM 422 CA CYS A 31 5.765 -2.065 -5.195 1.00 0.00 C ATOM 423 C CYS A 31 5.475 -1.689 -3.741 1.00 0.00 C ATOM 424 O CYS A 31 4.608 -0.855 -3.476 1.00 0.00 O ATOM 425 CB CYS A 31 6.276 -0.821 -5.948 1.00 0.00 C ATOM 426 SG CYS A 31 7.689 -0.056 -5.119 1.00 0.00 S ATOM 0 H CYS A 31 3.913 -1.761 -6.144 1.00 0.00 H new ATOM 0 HA CYS A 31 6.517 -2.853 -5.236 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.560 -1.103 -6.962 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.469 -0.093 -6.034 1.00 0.00 H new ATOM 431 N LEU A 32 6.177 -2.282 -2.779 1.00 0.00 N ATOM 432 CA LEU A 32 5.945 -1.968 -1.357 1.00 0.00 C ATOM 433 C LEU A 32 7.210 -1.375 -0.736 1.00 0.00 C ATOM 434 O LEU A 32 8.330 -1.749 -1.086 1.00 0.00 O ATOM 435 CB LEU A 32 5.575 -3.254 -0.579 1.00 0.00 C ATOM 436 CG LEU A 32 4.163 -3.846 -0.847 1.00 0.00 C ATOM 437 CD1 LEU A 32 3.896 -4.231 -2.319 1.00 0.00 C ATOM 438 CD2 LEU A 32 3.887 -5.051 0.076 1.00 0.00 C ATOM 0 H LEU A 32 6.905 -2.976 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 32 5.128 -1.249 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.315 -4.019 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.660 -3.044 0.487 1.00 0.00 H new ATOM 0 HG LEU A 32 3.469 -3.037 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.888 -4.635 -2.412 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.993 -3.347 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.619 -4.983 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.893 -5.448 -0.131 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.632 -5.826 -0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.941 -4.732 1.117 1.00 0.00 H new ATOM 450 N CYS A 33 7.042 -0.437 0.196 1.00 0.00 N ATOM 451 CA CYS A 33 8.191 0.116 0.928 1.00 0.00 C ATOM 452 C CYS A 33 8.457 -0.714 2.185 1.00 0.00 C ATOM 453 O CYS A 33 7.526 -1.209 2.825 1.00 0.00 O ATOM 454 CB CYS A 33 7.887 1.576 1.317 1.00 0.00 C ATOM 455 SG CYS A 33 9.267 2.417 2.131 1.00 0.00 S ATOM 0 H CYS A 33 6.138 -0.046 0.462 1.00 0.00 H new ATOM 0 HA CYS A 33 9.077 0.085 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.613 2.132 0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.022 1.593 1.979 1.00 0.00 H new ATOM 460 N ASN A 34 9.732 -0.864 2.551 1.00 0.00 N ATOM 461 CA ASN A 34 10.102 -1.592 3.776 1.00 0.00 C ATOM 462 C ASN A 34 10.090 -0.628 4.976 1.00 0.00 C ATOM 463 O ASN A 34 11.015 -0.583 5.789 1.00 0.00 O ATOM 464 CB ASN A 34 11.516 -2.183 3.540 1.00 0.00 C ATOM 465 CG ASN A 34 11.964 -3.136 4.660 1.00 0.00 C ATOM 466 OD1 ASN A 34 13.097 -3.609 4.645 1.00 0.00 O ATOM 467 ND2 ASN A 34 11.121 -3.454 5.639 1.00 0.00 N ATOM 0 H ASN A 34 10.524 -0.496 2.024 1.00 0.00 H new ATOM 0 HA ASN A 34 9.396 -2.392 3.997 1.00 0.00 H new ATOM 0 HB2 ASN A 34 11.526 -2.717 2.590 1.00 0.00 H new ATOM 0 HB3 ASN A 34 12.235 -1.368 3.455 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.416 -4.092 6.379 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.180 -3.060 5.650 1.00 0.00 H new ATOM 474 N ARG A 35 9.002 0.138 5.091 1.00 0.00 N ATOM 475 CA ARG A 35 8.859 1.191 6.119 1.00 0.00 C ATOM 476 C ARG A 35 7.454 1.822 6.050 1.00 0.00 C ATOM 477 O ARG A 35 6.637 1.575 5.165 1.00 0.00 O ATOM 478 CB ARG A 35 9.936 2.278 5.865 1.00 0.00 C ATOM 479 CG ARG A 35 10.707 2.673 7.147 1.00 0.00 C ATOM 480 CD ARG A 35 12.191 2.977 6.856 1.00 0.00 C ATOM 481 NE ARG A 35 12.775 1.768 6.249 1.00 0.00 N ATOM 482 CZ ARG A 35 14.045 1.687 5.862 1.00 0.00 C ATOM 483 NH1 ARG A 35 14.890 2.703 6.016 1.00 0.00 N ATOM 484 NH2 ARG A 35 14.451 0.552 5.303 1.00 0.00 N ATOM 0 H ARG A 35 8.192 0.051 4.478 1.00 0.00 H new ATOM 0 HA ARG A 35 8.991 0.755 7.109 1.00 0.00 H new ATOM 0 HB2 ARG A 35 10.643 1.914 5.119 1.00 0.00 H new ATOM 0 HB3 ARG A 35 9.459 3.164 5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 35 10.239 3.548 7.597 1.00 0.00 H new ATOM 0 HG3 ARG A 35 10.638 1.865 7.875 1.00 0.00 H new ATOM 0 HD2 ARG A 35 12.284 3.829 6.182 1.00 0.00 H new ATOM 0 HD3 ARG A 35 12.717 3.238 7.774 1.00 0.00 H new ATOM 0 HE ARG A 35 12.176 0.953 6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 35 14.569 3.573 6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.859 2.612 5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 35 13.796 -0.220 5.183 1.00 0.00 H new ATOM 0 HH22 ARG A 35 15.418 0.453 4.994 1.00 0.00 H new HETATM 498 N NH2 A 36 7.178 2.690 7.020 1.00 0.00 N TER 501 NH2 A 36