USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 150:sc= 0.0147 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00893 USER MOD Single : A 6 ASN : amide:sc= 0.0408 K(o=0.041,f=-2.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 1.13 K(o=1.1,f=-0.037) USER MOD Single : A 31 ASN : amide:sc= -1.2! K(o=-1.2!,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.759 -12.949 -0.732 1.00 0.00 N ATOM 2 CA SER A 1 -11.503 -12.227 -1.023 1.00 0.00 C ATOM 3 C SER A 1 -11.604 -10.771 -0.572 1.00 0.00 C ATOM 4 O SER A 1 -11.726 -9.859 -1.392 1.00 0.00 O ATOM 5 CB SER A 1 -11.197 -12.306 -2.518 1.00 0.00 C ATOM 6 OG SER A 1 -11.127 -13.659 -2.947 1.00 0.00 O ATOM 0 H1 SER A 1 -12.897 -13.703 -1.435 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.707 -13.368 0.219 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.559 -12.285 -0.774 1.00 0.00 H new ATOM 0 HA SER A 1 -10.689 -12.696 -0.470 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.969 -11.781 -3.080 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.253 -11.804 -2.728 1.00 0.00 H new ATOM 0 HG SER A 1 -10.932 -13.688 -3.907 1.00 0.00 H new ATOM 14 N GLU A 2 -11.558 -10.565 0.739 1.00 0.00 N ATOM 15 CA GLU A 2 -11.652 -9.230 1.314 1.00 0.00 C ATOM 16 C GLU A 2 -10.362 -8.454 1.074 1.00 0.00 C ATOM 17 O GLU A 2 -9.275 -9.036 1.036 1.00 0.00 O ATOM 18 CB GLU A 2 -11.945 -9.320 2.816 1.00 0.00 C ATOM 19 CG GLU A 2 -10.944 -10.168 3.582 1.00 0.00 C ATOM 20 CD GLU A 2 -11.235 -10.219 5.065 1.00 0.00 C ATOM 21 OE1 GLU A 2 -12.171 -10.939 5.468 1.00 0.00 O ATOM 22 OE2 GLU A 2 -10.525 -9.543 5.836 1.00 0.00 O ATOM 0 H GLU A 2 -11.456 -11.311 1.427 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.471 -8.700 0.828 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -11.954 -8.315 3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -12.943 -9.734 2.959 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.950 -11.181 3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.942 -9.769 3.426 1.00 0.00 H new ATOM 29 N CYS A 3 -10.484 -7.149 0.907 1.00 0.00 N ATOM 30 CA CYS A 3 -9.331 -6.307 0.632 1.00 0.00 C ATOM 31 C CYS A 3 -8.964 -5.475 1.848 1.00 0.00 C ATOM 32 O CYS A 3 -9.781 -5.277 2.751 1.00 0.00 O ATOM 33 CB CYS A 3 -9.622 -5.374 -0.538 1.00 0.00 C ATOM 34 SG CYS A 3 -10.291 -6.199 -2.012 1.00 0.00 S ATOM 0 H CYS A 3 -11.371 -6.648 0.957 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.496 -6.961 0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.330 -4.612 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.702 -4.858 -0.812 1.00 0.00 H new ATOM 39 N VAL A 4 -7.736 -4.988 1.860 1.00 0.00 N ATOM 40 CA VAL A 4 -7.275 -4.109 2.914 1.00 0.00 C ATOM 41 C VAL A 4 -7.785 -2.693 2.655 1.00 0.00 C ATOM 42 O VAL A 4 -7.783 -2.219 1.517 1.00 0.00 O ATOM 43 CB VAL A 4 -5.731 -4.133 3.028 1.00 0.00 C ATOM 44 CG1 VAL A 4 -5.065 -3.679 1.744 1.00 0.00 C ATOM 45 CG2 VAL A 4 -5.261 -3.286 4.194 1.00 0.00 C ATOM 0 H VAL A 4 -7.037 -5.190 1.145 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.673 -4.461 3.866 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.438 -5.167 3.207 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.982 -3.710 1.865 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.358 -4.340 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.375 -2.660 1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.173 -3.319 4.253 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.585 -2.255 4.049 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.686 -3.673 5.120 1.00 0.00 H new ATOM 55 N GLU A 5 -8.257 -2.041 3.706 1.00 0.00 N ATOM 56 CA GLU A 5 -8.907 -0.747 3.576 1.00 0.00 C ATOM 57 C GLU A 5 -7.889 0.384 3.634 1.00 0.00 C ATOM 58 O GLU A 5 -6.691 0.144 3.810 1.00 0.00 O ATOM 59 CB GLU A 5 -9.949 -0.546 4.685 1.00 0.00 C ATOM 60 CG GLU A 5 -10.404 -1.823 5.369 1.00 0.00 C ATOM 61 CD GLU A 5 -9.516 -2.193 6.540 1.00 0.00 C ATOM 62 OE1 GLU A 5 -8.481 -2.859 6.328 1.00 0.00 O ATOM 63 OE2 GLU A 5 -9.839 -1.795 7.680 1.00 0.00 O ATOM 0 H GLU A 5 -8.201 -2.389 4.663 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.405 -0.728 2.607 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.534 0.125 5.437 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.820 -0.048 4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.430 -1.701 5.717 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.408 -2.639 4.646 1.00 0.00 H new ATOM 70 N ASN A 6 -8.376 1.613 3.498 1.00 0.00 N ATOM 71 CA ASN A 6 -7.534 2.800 3.603 1.00 0.00 C ATOM 72 C ASN A 6 -6.735 2.790 4.900 1.00 0.00 C ATOM 73 O ASN A 6 -7.253 2.438 5.961 1.00 0.00 O ATOM 74 CB ASN A 6 -8.380 4.073 3.528 1.00 0.00 C ATOM 75 CG ASN A 6 -8.862 4.392 2.121 1.00 0.00 C ATOM 76 OD1 ASN A 6 -9.016 3.504 1.277 1.00 0.00 O ATOM 77 ND2 ASN A 6 -9.122 5.665 1.864 1.00 0.00 N ATOM 0 H ASN A 6 -9.359 1.814 3.313 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.838 2.786 2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.243 3.967 4.185 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.795 4.913 3.903 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.462 5.940 0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.982 6.370 2.588 1.00 0.00 H new ATOM 84 N GLY A 7 -5.473 3.173 4.805 1.00 0.00 N ATOM 85 CA GLY A 7 -4.598 3.141 5.961 1.00 0.00 C ATOM 86 C GLY A 7 -3.801 1.856 6.020 1.00 0.00 C ATOM 87 O GLY A 7 -2.883 1.718 6.832 1.00 0.00 O ATOM 0 H GLY A 7 -5.036 3.507 3.946 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.917 3.991 5.926 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.191 3.244 6.870 1.00 0.00 H new ATOM 91 N GLY A 8 -4.155 0.914 5.154 1.00 0.00 N ATOM 92 CA GLY A 8 -3.438 -0.342 5.076 1.00 0.00 C ATOM 93 C GLY A 8 -1.983 -0.145 4.721 1.00 0.00 C ATOM 94 O GLY A 8 -1.657 0.649 3.838 1.00 0.00 O ATOM 0 H GLY A 8 -4.933 1.000 4.500 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.510 -0.860 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.909 -0.982 4.330 1.00 0.00 H new ATOM 98 N PHE A 9 -1.108 -0.840 5.426 1.00 0.00 N ATOM 99 CA PHE A 9 0.313 -0.731 5.183 1.00 0.00 C ATOM 100 C PHE A 9 0.764 -1.787 4.187 1.00 0.00 C ATOM 101 O PHE A 9 0.754 -2.986 4.480 1.00 0.00 O ATOM 102 CB PHE A 9 1.091 -0.879 6.493 1.00 0.00 C ATOM 103 CG PHE A 9 2.579 -0.693 6.340 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.137 0.575 6.372 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.417 -1.783 6.159 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.500 0.751 6.229 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.780 -1.611 6.015 1.00 0.00 C ATOM 108 CZ PHE A 9 5.321 -0.342 6.049 1.00 0.00 C ATOM 0 H PHE A 9 -1.361 -1.487 6.173 1.00 0.00 H new ATOM 0 HA PHE A 9 0.515 0.255 4.764 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.715 -0.151 7.212 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.899 -1.868 6.910 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.499 1.436 6.510 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.999 -2.778 6.130 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.922 1.745 6.258 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.421 -2.469 5.876 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.386 -0.205 5.935 1.00 0.00 H new ATOM 118 N CYS A 10 1.144 -1.339 3.010 1.00 0.00 N ATOM 119 CA CYS A 10 1.728 -2.215 2.015 1.00 0.00 C ATOM 120 C CYS A 10 3.193 -1.854 1.837 1.00 0.00 C ATOM 121 O CYS A 10 3.546 -0.676 1.843 1.00 0.00 O ATOM 122 CB CYS A 10 0.976 -2.100 0.684 1.00 0.00 C ATOM 123 SG CYS A 10 0.649 -0.388 0.156 1.00 0.00 S ATOM 0 H CYS A 10 1.058 -0.366 2.716 1.00 0.00 H new ATOM 0 HA CYS A 10 1.648 -3.249 2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.554 -2.603 -0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.027 -2.630 0.769 1.00 0.00 H new ATOM 128 N PRO A 11 4.072 -2.859 1.731 1.00 0.00 N ATOM 129 CA PRO A 11 5.496 -2.630 1.480 1.00 0.00 C ATOM 130 C PRO A 11 5.707 -1.920 0.151 1.00 0.00 C ATOM 131 O PRO A 11 4.806 -1.888 -0.686 1.00 0.00 O ATOM 132 CB PRO A 11 6.094 -4.039 1.450 1.00 0.00 C ATOM 133 CG PRO A 11 4.935 -4.933 1.162 1.00 0.00 C ATOM 134 CD PRO A 11 3.760 -4.290 1.841 1.00 0.00 C ATOM 0 HA PRO A 11 5.959 -1.993 2.234 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.863 -4.127 0.683 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.563 -4.291 2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.767 -5.026 0.089 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.109 -5.938 1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.820 -4.539 1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.669 -4.607 2.880 1.00 0.00 H new ATOM 142 N ASP A 12 6.901 -1.363 -0.024 1.00 0.00 N ATOM 143 CA ASP A 12 7.220 -0.519 -1.175 1.00 0.00 C ATOM 144 C ASP A 12 6.810 -1.192 -2.486 1.00 0.00 C ATOM 145 O ASP A 12 7.400 -2.201 -2.881 1.00 0.00 O ATOM 146 CB ASP A 12 8.718 -0.212 -1.204 1.00 0.00 C ATOM 147 CG ASP A 12 9.049 1.010 -2.040 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.738 1.021 -3.249 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.619 1.974 -1.484 1.00 0.00 O ATOM 0 H ASP A 12 7.677 -1.483 0.627 1.00 0.00 H new ATOM 0 HA ASP A 12 6.659 0.410 -1.074 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.073 -0.057 -0.185 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.254 -1.074 -1.600 1.00 0.00 H new ATOM 154 N PRO A 13 5.788 -0.644 -3.169 1.00 0.00 N ATOM 155 CA PRO A 13 5.254 -1.213 -4.415 1.00 0.00 C ATOM 156 C PRO A 13 6.311 -1.383 -5.501 1.00 0.00 C ATOM 157 O PRO A 13 6.145 -2.187 -6.417 1.00 0.00 O ATOM 158 CB PRO A 13 4.204 -0.195 -4.856 1.00 0.00 C ATOM 159 CG PRO A 13 3.804 0.497 -3.603 1.00 0.00 C ATOM 160 CD PRO A 13 5.048 0.563 -2.763 1.00 0.00 C ATOM 0 HA PRO A 13 4.861 -2.216 -4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.613 0.507 -5.583 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.352 -0.684 -5.329 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.419 1.495 -3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.013 -0.049 -3.089 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.619 1.471 -2.958 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.816 0.555 -1.698 1.00 0.00 H new ATOM 168 N GLU A 14 7.396 -0.631 -5.396 1.00 0.00 N ATOM 169 CA GLU A 14 8.475 -0.722 -6.368 1.00 0.00 C ATOM 170 C GLU A 14 9.308 -1.978 -6.131 1.00 0.00 C ATOM 171 O GLU A 14 9.806 -2.596 -7.072 1.00 0.00 O ATOM 172 CB GLU A 14 9.381 0.510 -6.296 1.00 0.00 C ATOM 173 CG GLU A 14 8.670 1.823 -6.577 1.00 0.00 C ATOM 174 CD GLU A 14 7.944 1.824 -7.901 1.00 0.00 C ATOM 175 OE1 GLU A 14 8.616 1.848 -8.954 1.00 0.00 O ATOM 176 OE2 GLU A 14 6.697 1.818 -7.896 1.00 0.00 O ATOM 0 H GLU A 14 7.553 0.047 -4.650 1.00 0.00 H new ATOM 0 HA GLU A 14 8.024 -0.772 -7.359 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.831 0.559 -5.305 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.195 0.391 -7.011 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.957 2.023 -5.777 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.398 2.634 -6.566 1.00 0.00 H new ATOM 183 N LYS A 15 9.447 -2.358 -4.869 1.00 0.00 N ATOM 184 CA LYS A 15 10.308 -3.476 -4.509 1.00 0.00 C ATOM 185 C LYS A 15 9.505 -4.763 -4.351 1.00 0.00 C ATOM 186 O LYS A 15 9.893 -5.808 -4.872 1.00 0.00 O ATOM 187 CB LYS A 15 11.072 -3.175 -3.212 1.00 0.00 C ATOM 188 CG LYS A 15 11.935 -1.915 -3.267 1.00 0.00 C ATOM 189 CD LYS A 15 13.071 -2.064 -4.263 1.00 0.00 C ATOM 190 CE LYS A 15 13.909 -0.795 -4.359 1.00 0.00 C ATOM 191 NZ LYS A 15 15.089 -0.980 -5.242 1.00 0.00 N ATOM 0 H LYS A 15 8.978 -1.912 -4.081 1.00 0.00 H new ATOM 0 HA LYS A 15 11.024 -3.615 -5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.355 -3.075 -2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.709 -4.027 -2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.317 -1.061 -3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.342 -1.707 -2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.707 -2.898 -3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.664 -2.306 -5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.293 0.019 -4.741 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.242 -0.503 -3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.635 -0.095 -5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.690 -1.740 -4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.770 -1.234 -6.199 1.00 0.00 H new ATOM 205 N MET A 16 8.381 -4.685 -3.649 1.00 0.00 N ATOM 206 CA MET A 16 7.587 -5.873 -3.356 1.00 0.00 C ATOM 207 C MET A 16 6.422 -6.022 -4.328 1.00 0.00 C ATOM 208 O MET A 16 6.017 -7.139 -4.656 1.00 0.00 O ATOM 209 CB MET A 16 7.064 -5.837 -1.912 1.00 0.00 C ATOM 210 CG MET A 16 8.163 -5.833 -0.856 1.00 0.00 C ATOM 211 SD MET A 16 8.986 -4.234 -0.703 1.00 0.00 S ATOM 212 CE MET A 16 10.221 -4.602 0.541 1.00 0.00 C ATOM 0 H MET A 16 8.000 -3.817 -3.273 1.00 0.00 H new ATOM 0 HA MET A 16 8.241 -6.737 -3.475 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.446 -4.949 -1.782 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.419 -6.701 -1.748 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.735 -6.109 0.108 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.902 -6.594 -1.106 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.811 -3.708 0.743 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.729 -4.927 1.458 1.00 0.00 H new ATOM 0 HE3 MET A 16 10.876 -5.395 0.180 1.00 0.00 H new ATOM 222 N GLY A 17 5.902 -4.901 -4.800 1.00 0.00 N ATOM 223 CA GLY A 17 4.757 -4.931 -5.684 1.00 0.00 C ATOM 224 C GLY A 17 3.589 -4.145 -5.123 1.00 0.00 C ATOM 225 O GLY A 17 3.498 -3.934 -3.913 1.00 0.00 O ATOM 0 H GLY A 17 6.254 -3.968 -4.586 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.037 -4.522 -6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.453 -5.965 -5.849 1.00 0.00 H new ATOM 229 N ASP A 18 2.709 -3.698 -6.003 1.00 0.00 N ATOM 230 CA ASP A 18 1.542 -2.919 -5.603 1.00 0.00 C ATOM 231 C ASP A 18 0.356 -3.842 -5.360 1.00 0.00 C ATOM 232 O ASP A 18 -0.215 -4.387 -6.306 1.00 0.00 O ATOM 233 CB ASP A 18 1.197 -1.898 -6.694 1.00 0.00 C ATOM 234 CG ASP A 18 0.019 -1.007 -6.336 1.00 0.00 C ATOM 235 OD1 ASP A 18 0.238 0.062 -5.733 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.131 -1.358 -6.684 1.00 0.00 O ATOM 0 H ASP A 18 2.779 -3.861 -7.007 1.00 0.00 H new ATOM 0 HA ASP A 18 1.770 -2.388 -4.679 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.070 -1.274 -6.886 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.974 -2.428 -7.620 1.00 0.00 H new ATOM 241 N TRP A 19 0.000 -4.045 -4.098 1.00 0.00 N ATOM 242 CA TRP A 19 -1.138 -4.885 -3.775 1.00 0.00 C ATOM 243 C TRP A 19 -2.091 -4.180 -2.820 1.00 0.00 C ATOM 244 O TRP A 19 -1.763 -3.899 -1.668 1.00 0.00 O ATOM 245 CB TRP A 19 -0.669 -6.220 -3.175 1.00 0.00 C ATOM 246 CG TRP A 19 0.148 -6.081 -1.920 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.455 -5.696 -1.831 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.287 -6.334 -0.574 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.855 -5.685 -0.521 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.808 -6.076 0.272 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.497 -6.749 -0.001 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.729 -6.219 1.656 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.568 -6.892 1.372 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.461 -6.627 2.185 1.00 0.00 C ATOM 0 H TRP A 19 0.479 -3.643 -3.292 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.677 -5.087 -4.700 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.543 -6.835 -2.960 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.080 -6.753 -3.921 1.00 0.00 H new ATOM 0 HD1 TRP A 19 2.082 -5.438 -2.671 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.784 -5.427 -0.189 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.358 -6.953 -0.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.580 -6.014 2.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.494 -7.214 1.825 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.550 -6.748 3.255 1.00 0.00 H new ATOM 265 N CYS A 20 -3.254 -3.853 -3.335 1.00 0.00 N ATOM 266 CA CYS A 20 -4.361 -3.386 -2.530 1.00 0.00 C ATOM 267 C CYS A 20 -5.630 -3.491 -3.350 1.00 0.00 C ATOM 268 O CYS A 20 -5.574 -3.822 -4.534 1.00 0.00 O ATOM 269 CB CYS A 20 -4.146 -1.932 -2.116 1.00 0.00 C ATOM 270 SG CYS A 20 -5.168 -1.420 -0.707 1.00 0.00 S ATOM 0 H CYS A 20 -3.461 -3.904 -4.333 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.435 -3.996 -1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.096 -1.786 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.363 -1.285 -2.966 1.00 0.00 H new ATOM 275 N CYS A 21 -6.770 -3.229 -2.747 1.00 0.00 N ATOM 276 CA CYS A 21 -7.916 -2.875 -3.544 1.00 0.00 C ATOM 277 C CYS A 21 -8.033 -1.365 -3.522 1.00 0.00 C ATOM 278 O CYS A 21 -8.444 -0.762 -2.532 1.00 0.00 O ATOM 279 CB CYS A 21 -9.190 -3.562 -3.069 1.00 0.00 C ATOM 280 SG CYS A 21 -9.255 -5.332 -3.520 1.00 0.00 S ATOM 0 H CYS A 21 -6.923 -3.254 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.779 -3.224 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.267 -3.465 -1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.053 -3.052 -3.496 1.00 0.00 H new ATOM 285 N GLY A 22 -7.647 -0.778 -4.633 1.00 0.00 N ATOM 286 CA GLY A 22 -7.476 0.649 -4.722 1.00 0.00 C ATOM 287 C GLY A 22 -6.084 0.966 -5.225 1.00 0.00 C ATOM 288 O GLY A 22 -5.598 0.316 -6.154 1.00 0.00 O ATOM 0 H GLY A 22 -7.444 -1.279 -5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.221 1.073 -5.395 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.633 1.105 -3.745 1.00 0.00 H new ATOM 292 N ARG A 23 -5.429 1.935 -4.613 1.00 0.00 N ATOM 293 CA ARG A 23 -4.051 2.246 -4.957 1.00 0.00 C ATOM 294 C ARG A 23 -3.176 2.257 -3.716 1.00 0.00 C ATOM 295 O ARG A 23 -3.582 2.756 -2.668 1.00 0.00 O ATOM 296 CB ARG A 23 -3.957 3.597 -5.669 1.00 0.00 C ATOM 297 CG ARG A 23 -4.411 3.556 -7.116 1.00 0.00 C ATOM 298 CD ARG A 23 -4.240 4.903 -7.799 1.00 0.00 C ATOM 299 NE ARG A 23 -5.172 5.912 -7.291 1.00 0.00 N ATOM 300 CZ ARG A 23 -4.982 7.227 -7.413 1.00 0.00 C ATOM 301 NH1 ARG A 23 -3.867 7.692 -7.964 1.00 0.00 N ATOM 302 NH2 ARG A 23 -5.905 8.079 -6.989 1.00 0.00 N ATOM 0 H ARG A 23 -5.826 2.520 -3.877 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.695 1.469 -5.633 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.561 4.326 -5.128 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.925 3.947 -5.631 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.840 2.800 -7.655 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.458 3.256 -7.160 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.218 5.252 -7.655 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.388 4.784 -8.872 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.016 5.591 -6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.153 7.043 -8.295 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.725 8.698 -8.056 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.766 7.730 -6.567 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.754 9.083 -7.085 1.00 0.00 H new ATOM 316 N CYS A 24 -1.978 1.708 -3.837 1.00 0.00 N ATOM 317 CA CYS A 24 -1.011 1.765 -2.758 1.00 0.00 C ATOM 318 C CYS A 24 -0.040 2.905 -3.014 1.00 0.00 C ATOM 319 O CYS A 24 0.763 2.864 -3.946 1.00 0.00 O ATOM 320 CB CYS A 24 -0.259 0.440 -2.614 1.00 0.00 C ATOM 321 SG CYS A 24 -0.825 -0.590 -1.225 1.00 0.00 S ATOM 0 H CYS A 24 -1.654 1.219 -4.671 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.541 1.942 -1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.364 -0.127 -3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.803 0.650 -2.487 1.00 0.00 H new ATOM 326 N ILE A 25 -0.136 3.933 -2.190 1.00 0.00 N ATOM 327 CA ILE A 25 0.657 5.134 -2.361 1.00 0.00 C ATOM 328 C ILE A 25 1.365 5.475 -1.057 1.00 0.00 C ATOM 329 O ILE A 25 0.709 5.753 -0.056 1.00 0.00 O ATOM 330 CB ILE A 25 -0.230 6.327 -2.783 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.057 5.973 -4.024 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.622 7.559 -3.044 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.006 7.066 -4.462 1.00 0.00 C ATOM 0 H ILE A 25 -0.764 3.958 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 25 1.391 4.947 -3.145 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.916 6.549 -1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.379 5.743 -4.846 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.630 5.068 -3.820 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.020 8.389 -3.340 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.164 7.825 -2.137 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.333 7.347 -3.843 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.554 6.739 -5.346 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.709 7.281 -3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.439 7.966 -4.699 1.00 0.00 H new ATOM 345 N ARG A 26 2.697 5.429 -1.073 1.00 0.00 N ATOM 346 CA ARG A 26 3.505 5.741 0.107 1.00 0.00 C ATOM 347 C ARG A 26 3.205 4.768 1.243 1.00 0.00 C ATOM 348 O ARG A 26 3.043 5.172 2.396 1.00 0.00 O ATOM 349 CB ARG A 26 3.267 7.184 0.563 1.00 0.00 C ATOM 350 CG ARG A 26 3.805 8.220 -0.405 1.00 0.00 C ATOM 351 CD ARG A 26 3.355 9.624 -0.028 1.00 0.00 C ATOM 352 NE ARG A 26 3.709 9.973 1.347 1.00 0.00 N ATOM 353 CZ ARG A 26 4.391 11.067 1.688 1.00 0.00 C ATOM 354 NH1 ARG A 26 4.857 11.884 0.751 1.00 0.00 N ATOM 355 NH2 ARG A 26 4.618 11.332 2.967 1.00 0.00 N ATOM 0 H ARG A 26 3.243 5.177 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 26 4.555 5.635 -0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.197 7.343 0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.734 7.331 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.894 8.177 -0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.466 7.987 -1.414 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.808 10.343 -0.710 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.275 9.702 -0.153 1.00 0.00 H new ATOM 0 HE ARG A 26 3.416 9.340 2.092 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.694 11.676 -0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.378 12.720 1.016 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.271 10.700 3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.139 12.168 3.230 1.00 0.00 H new ATOM 369 N ASN A 27 3.129 3.486 0.894 1.00 0.00 N ATOM 370 CA ASN A 27 2.861 2.411 1.857 1.00 0.00 C ATOM 371 C ASN A 27 1.475 2.555 2.476 1.00 0.00 C ATOM 372 O ASN A 27 1.216 2.070 3.580 1.00 0.00 O ATOM 373 CB ASN A 27 3.924 2.370 2.964 1.00 0.00 C ATOM 374 CG ASN A 27 5.332 2.208 2.421 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.063 3.185 2.255 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.712 0.980 2.107 1.00 0.00 N ATOM 0 H ASN A 27 3.251 3.159 -0.064 1.00 0.00 H new ATOM 0 HA ASN A 27 2.901 1.472 1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.868 3.288 3.549 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.704 1.546 3.642 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.639 0.818 1.713 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.078 0.195 2.259 1.00 0.00 H new ATOM 383 N GLU A 28 0.590 3.223 1.758 1.00 0.00 N ATOM 384 CA GLU A 28 -0.778 3.416 2.204 1.00 0.00 C ATOM 385 C GLU A 28 -1.747 2.917 1.151 1.00 0.00 C ATOM 386 O GLU A 28 -1.443 2.932 -0.038 1.00 0.00 O ATOM 387 CB GLU A 28 -1.060 4.898 2.477 1.00 0.00 C ATOM 388 CG GLU A 28 -0.575 5.402 3.825 1.00 0.00 C ATOM 389 CD GLU A 28 -0.875 6.874 4.021 1.00 0.00 C ATOM 390 OE1 GLU A 28 -0.162 7.717 3.439 1.00 0.00 O ATOM 391 OE2 GLU A 28 -1.840 7.198 4.746 1.00 0.00 O ATOM 0 H GLU A 28 0.798 3.645 0.853 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.911 2.851 3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.592 5.493 1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.134 5.068 2.407 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.050 4.826 4.620 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.499 5.236 3.909 1.00 0.00 H new ATOM 398 N CYS A 29 -2.916 2.504 1.591 1.00 0.00 N ATOM 399 CA CYS A 29 -3.966 2.091 0.683 1.00 0.00 C ATOM 400 C CYS A 29 -4.997 3.188 0.554 1.00 0.00 C ATOM 401 O CYS A 29 -5.602 3.604 1.540 1.00 0.00 O ATOM 402 CB CYS A 29 -4.638 0.814 1.175 1.00 0.00 C ATOM 403 SG CYS A 29 -3.827 -0.710 0.637 1.00 0.00 S ATOM 0 H CYS A 29 -3.165 2.445 2.578 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.517 1.895 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.668 0.830 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.671 0.804 0.827 1.00 0.00 H new ATOM 408 N ARG A 30 -5.176 3.672 -0.662 1.00 0.00 N ATOM 409 CA ARG A 30 -6.121 4.737 -0.923 1.00 0.00 C ATOM 410 C ARG A 30 -7.004 4.365 -2.102 1.00 0.00 C ATOM 411 O ARG A 30 -6.535 4.266 -3.235 1.00 0.00 O ATOM 412 CB ARG A 30 -5.384 6.049 -1.212 1.00 0.00 C ATOM 413 CG ARG A 30 -4.331 6.398 -0.170 1.00 0.00 C ATOM 414 CD ARG A 30 -3.685 7.748 -0.441 1.00 0.00 C ATOM 415 NE ARG A 30 -2.591 8.018 0.492 1.00 0.00 N ATOM 416 CZ ARG A 30 -1.708 9.002 0.344 1.00 0.00 C ATOM 417 NH1 ARG A 30 -1.784 9.816 -0.700 1.00 0.00 N ATOM 418 NH2 ARG A 30 -0.743 9.173 1.241 1.00 0.00 N ATOM 0 H ARG A 30 -4.675 3.341 -1.487 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.744 4.877 -0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.907 5.980 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.111 6.860 -1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.789 6.408 0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.563 5.625 -0.158 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.307 7.773 -1.463 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.436 8.534 -0.360 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.499 7.413 1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.521 9.689 -1.393 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.105 10.569 -0.810 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.678 8.549 2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.067 9.928 1.125 1.00 0.00 H new ATOM 432 N ASN A 31 -8.272 4.131 -1.828 1.00 0.00 N ATOM 433 CA ASN A 31 -9.228 3.823 -2.884 1.00 0.00 C ATOM 434 C ASN A 31 -9.960 5.095 -3.286 1.00 0.00 C ATOM 435 O ASN A 31 -11.142 5.276 -2.991 1.00 0.00 O ATOM 436 CB ASN A 31 -10.221 2.745 -2.435 1.00 0.00 C ATOM 437 CG ASN A 31 -11.113 2.248 -3.563 1.00 0.00 C ATOM 438 OD1 ASN A 31 -12.260 1.862 -3.331 1.00 0.00 O ATOM 439 ND2 ASN A 31 -10.600 2.243 -4.787 1.00 0.00 N ATOM 0 H ASN A 31 -8.668 4.147 -0.888 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.688 3.430 -3.745 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.669 1.902 -2.018 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.845 3.145 -1.636 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.159 1.912 -5.573 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.646 2.570 -4.942 1.00 0.00 H new ATOM 446 N GLY A 32 -9.232 5.983 -3.937 1.00 0.00 N ATOM 447 CA GLY A 32 -9.781 7.262 -4.320 1.00 0.00 C ATOM 448 C GLY A 32 -9.545 7.548 -5.781 1.00 0.00 C ATOM 449 O GLY A 32 -10.429 7.233 -6.601 1.00 0.00 O ATOM 450 OXT GLY A 32 -8.457 8.052 -6.120 1.00 0.00 O ATOM 0 H GLY A 32 -8.260 5.838 -4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.851 7.277 -4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.329 8.049 -3.716 1.00 0.00 H new TER 454 GLY A 32