USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 GLY N :NH3+ -147:sc= 0.119 (180deg=0) USER MOD Single : A 9 ASN : amide:sc=-0.00511 K(o=-0.0051,f=-0.9) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0788 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -41:sc= 0.0285 USER MOD Single : A 29 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.078 4.766 -0.344 1.00 25.00 N ATOM 2 CA GLY A 1 5.843 3.559 -0.218 1.00 25.00 C ATOM 3 C GLY A 1 7.264 3.770 -0.677 1.00 25.00 C ATOM 4 O GLY A 1 7.697 4.902 -0.760 1.00 25.00 O ATOM 0 H1 GLY A 1 4.371 4.810 0.417 1.00 25.00 H new ATOM 0 H2 GLY A 1 5.712 5.588 -0.275 1.00 25.00 H new ATOM 0 H3 GLY A 1 4.596 4.777 -1.265 1.00 25.00 H new ATOM 0 HA2 GLY A 1 5.838 3.228 0.820 1.00 25.00 H new ATOM 0 HA3 GLY A 1 5.380 2.768 -0.808 1.00 25.00 H new ATOM 10 N CYS A 2 7.998 2.714 -0.971 1.00 25.00 N ATOM 11 CA CYS A 2 9.417 2.786 -1.361 1.00 25.00 C ATOM 12 C CYS A 2 9.578 3.139 -2.829 1.00 25.00 C ATOM 13 O CYS A 2 8.702 2.838 -3.685 1.00 25.00 O ATOM 14 CB CYS A 2 10.117 1.446 -1.064 1.00 25.00 C ATOM 15 SG CYS A 2 10.297 1.177 0.757 1.00 25.00 S ATOM 0 H CYS A 2 7.632 1.762 -0.949 1.00 25.00 H new ATOM 0 HA CYS A 2 9.882 3.578 -0.773 1.00 25.00 H new ATOM 0 HB2 CYS A 2 9.544 0.628 -1.500 1.00 25.00 H new ATOM 0 HB3 CYS A 2 11.100 1.433 -1.535 1.00 25.00 H new ATOM 20 N PRO A 3 10.666 3.841 -3.195 1.00 25.00 N ATOM 21 CA PRO A 3 10.735 4.268 -4.600 1.00 25.00 C ATOM 22 C PRO A 3 11.125 3.197 -5.621 1.00 25.00 C ATOM 23 O PRO A 3 11.758 2.228 -5.290 1.00 25.00 O ATOM 24 CB PRO A 3 11.745 5.404 -4.537 1.00 25.00 C ATOM 25 CG PRO A 3 12.702 5.006 -3.481 1.00 25.00 C ATOM 26 CD PRO A 3 11.818 4.389 -2.408 1.00 25.00 C ATOM 0 HA PRO A 3 9.749 4.544 -4.973 1.00 25.00 H new ATOM 0 HB2 PRO A 3 12.248 5.539 -5.495 1.00 25.00 H new ATOM 0 HB3 PRO A 3 11.261 6.350 -4.295 1.00 25.00 H new ATOM 0 HG2 PRO A 3 13.436 4.292 -3.854 1.00 25.00 H new ATOM 0 HG3 PRO A 3 13.256 5.863 -3.099 1.00 25.00 H new ATOM 0 HD2 PRO A 3 12.339 3.606 -1.857 1.00 25.00 H new ATOM 0 HD3 PRO A 3 11.492 5.130 -1.678 1.00 25.00 H new ATOM 34 N ARG A 4 10.757 3.403 -6.875 1.00 25.00 N ATOM 35 CA ARG A 4 11.112 2.462 -7.944 1.00 25.00 C ATOM 36 C ARG A 4 11.775 3.276 -9.058 1.00 25.00 C ATOM 37 O ARG A 4 11.151 3.536 -10.105 1.00 25.00 O ATOM 38 CB ARG A 4 9.860 1.738 -8.487 1.00 25.00 C ATOM 39 CG ARG A 4 9.116 0.779 -7.573 1.00 25.00 C ATOM 40 CD ARG A 4 8.169 1.520 -6.602 1.00 25.00 C ATOM 41 NE ARG A 4 7.053 2.215 -7.262 1.00 25.00 N ATOM 42 CZ ARG A 4 6.135 2.928 -6.628 1.00 25.00 C ATOM 43 NH1 ARG A 4 6.223 3.084 -5.334 1.00 25.00 N ATOM 44 NH2 ARG A 4 5.105 3.419 -7.260 1.00 25.00 N ATOM 0 H ARG A 4 10.214 4.209 -7.185 1.00 25.00 H new ATOM 0 HA ARG A 4 11.786 1.695 -7.562 1.00 25.00 H new ATOM 0 HB2 ARG A 4 9.152 2.501 -8.812 1.00 25.00 H new ATOM 0 HB3 ARG A 4 10.159 1.182 -9.376 1.00 25.00 H new ATOM 0 HG2 ARG A 4 8.540 0.077 -8.176 1.00 25.00 H new ATOM 0 HG3 ARG A 4 9.835 0.192 -7.001 1.00 25.00 H new ATOM 0 HD2 ARG A 4 7.764 0.802 -5.888 1.00 25.00 H new ATOM 0 HD3 ARG A 4 8.748 2.246 -6.031 1.00 25.00 H new ATOM 0 HE ARG A 4 6.982 2.143 -8.277 1.00 25.00 H new ATOM 0 HH11 ARG A 4 6.994 2.658 -4.820 1.00 25.00 H new ATOM 0 HH12 ARG A 4 5.520 3.632 -4.837 1.00 25.00 H new ATOM 0 HH21 ARG A 4 4.996 3.256 -8.261 1.00 25.00 H new ATOM 0 HH22 ARG A 4 4.409 3.966 -6.753 1.00 25.00 H new ATOM 58 N PRO A 5 13.059 3.727 -8.879 1.00 25.00 N ATOM 59 CA PRO A 5 13.752 4.524 -9.886 1.00 25.00 C ATOM 60 C PRO A 5 14.133 3.832 -11.190 1.00 25.00 C ATOM 61 O PRO A 5 14.370 4.447 -12.197 1.00 25.00 O ATOM 62 CB PRO A 5 14.988 4.965 -9.160 1.00 25.00 C ATOM 63 CG PRO A 5 15.265 3.880 -8.183 1.00 25.00 C ATOM 64 CD PRO A 5 13.943 3.557 -7.706 1.00 25.00 C ATOM 0 HA PRO A 5 13.085 5.310 -10.241 1.00 25.00 H new ATOM 0 HB2 PRO A 5 15.823 5.100 -9.847 1.00 25.00 H new ATOM 0 HB3 PRO A 5 14.831 5.919 -8.657 1.00 25.00 H new ATOM 0 HG2 PRO A 5 15.750 3.024 -8.652 1.00 25.00 H new ATOM 0 HG3 PRO A 5 15.919 4.214 -7.377 1.00 25.00 H new ATOM 0 HD2 PRO A 5 13.900 2.537 -7.324 1.00 25.00 H new ATOM 0 HD3 PRO A 5 13.646 4.216 -6.890 1.00 25.00 H new ATOM 72 N ARG A 6 14.239 2.498 -11.140 1.00 25.00 N ATOM 73 CA ARG A 6 14.602 1.701 -12.317 1.00 25.00 C ATOM 74 C ARG A 6 13.522 0.633 -12.554 1.00 25.00 C ATOM 75 O ARG A 6 12.997 0.493 -13.609 1.00 25.00 O ATOM 76 CB ARG A 6 15.971 1.047 -12.121 1.00 0.00 C ATOM 77 CG ARG A 6 17.075 2.019 -11.740 1.00 0.00 C ATOM 78 CD ARG A 6 17.356 3.004 -12.863 1.00 0.00 C ATOM 79 NE ARG A 6 17.700 2.328 -14.112 1.00 0.00 N ATOM 80 CZ ARG A 6 18.931 1.950 -14.440 1.00 0.00 C ATOM 81 NH1 ARG A 6 19.150 1.341 -15.598 1.00 0.00 N ATOM 82 NH2 ARG A 6 19.940 2.182 -13.612 1.00 0.00 N ATOM 0 H ARG A 6 14.078 1.948 -10.296 1.00 25.00 H new ATOM 0 HA ARG A 6 14.664 2.352 -13.189 1.00 25.00 H new ATOM 0 HB2 ARG A 6 15.890 0.285 -11.346 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.253 0.537 -13.042 1.00 0.00 H new ATOM 0 HG2 ARG A 6 16.789 2.563 -10.840 1.00 0.00 H new ATOM 0 HG3 ARG A 6 17.984 1.466 -11.503 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.480 3.633 -13.021 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.173 3.663 -12.571 1.00 0.00 H new ATOM 0 HE ARG A 6 16.948 2.134 -14.773 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.374 1.163 -16.236 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.094 1.050 -15.851 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.772 2.651 -12.722 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.884 1.891 -13.865 1.00 0.00 H new ATOM 96 N GLY A 7 13.224 -0.113 -11.492 1.00 25.00 N ATOM 97 CA GLY A 7 12.247 -1.202 -11.559 1.00 25.00 C ATOM 98 C GLY A 7 12.945 -2.479 -11.939 1.00 25.00 C ATOM 99 O GLY A 7 12.360 -3.530 -11.909 1.00 25.00 O ATOM 0 H GLY A 7 13.645 0.016 -10.572 1.00 25.00 H new ATOM 0 HA2 GLY A 7 11.750 -1.319 -10.596 1.00 25.00 H new ATOM 0 HA3 GLY A 7 11.473 -0.966 -12.290 1.00 25.00 H new ATOM 103 N ASP A 8 14.243 -2.377 -12.217 1.00 25.00 N ATOM 104 CA ASP A 8 15.104 -3.520 -12.563 1.00 25.00 C ATOM 105 C ASP A 8 16.106 -3.801 -11.447 1.00 25.00 C ATOM 106 O ASP A 8 17.055 -4.577 -11.586 1.00 25.00 O ATOM 107 CB ASP A 8 15.886 -3.198 -13.837 1.00 25.00 C ATOM 108 CG ASP A 8 15.008 -3.077 -15.058 1.00 25.00 C ATOM 109 OD1 ASP A 8 14.979 -1.960 -15.617 1.00 25.00 O ATOM 110 OD2 ASP A 8 14.424 -4.102 -15.478 1.00 25.00 O ATOM 0 H ASP A 8 14.740 -1.486 -12.210 1.00 25.00 H new ATOM 0 HA ASP A 8 14.469 -4.394 -12.708 1.00 25.00 H new ATOM 0 HB2 ASP A 8 16.431 -2.265 -13.695 1.00 25.00 H new ATOM 0 HB3 ASP A 8 16.628 -3.978 -14.007 1.00 25.00 H new ATOM 115 N ASN A 9 15.970 -3.087 -10.349 1.00 25.00 N ATOM 116 CA ASN A 9 16.912 -3.208 -9.226 1.00 25.00 C ATOM 117 C ASN A 9 16.441 -4.320 -8.305 1.00 25.00 C ATOM 118 O ASN A 9 15.220 -4.455 -8.148 1.00 25.00 O ATOM 119 CB ASN A 9 16.964 -1.888 -8.433 1.00 25.00 C ATOM 120 CG ASN A 9 17.772 -0.788 -9.146 1.00 25.00 C ATOM 121 OD1 ASN A 9 18.513 -1.021 -10.107 1.00 25.00 O ATOM 122 ND2 ASN A 9 17.563 0.423 -8.683 1.00 25.00 N ATOM 0 H ASN A 9 15.220 -2.413 -10.198 1.00 25.00 H new ATOM 0 HA ASN A 9 17.906 -3.432 -9.614 1.00 25.00 H new ATOM 0 HB2 ASN A 9 15.948 -1.532 -8.264 1.00 25.00 H new ATOM 0 HB3 ASN A 9 17.403 -2.076 -7.453 1.00 25.00 H new ATOM 0 HD21 ASN A 9 18.022 1.222 -9.120 1.00 25.00 H new ATOM 0 HD22 ASN A 9 16.942 0.564 -7.886 1.00 25.00 H new ATOM 129 N PRO A 10 17.357 -5.060 -7.647 1.00 25.00 N ATOM 130 CA PRO A 10 16.955 -6.102 -6.681 1.00 25.00 C ATOM 131 C PRO A 10 16.334 -5.506 -5.420 1.00 25.00 C ATOM 132 O PRO A 10 16.500 -4.327 -5.175 1.00 25.00 O ATOM 133 CB PRO A 10 18.286 -6.815 -6.387 1.00 25.00 C ATOM 134 CG PRO A 10 19.331 -5.803 -6.598 1.00 25.00 C ATOM 135 CD PRO A 10 18.809 -4.924 -7.708 1.00 25.00 C ATOM 0 HA PRO A 10 16.183 -6.770 -7.064 1.00 25.00 H new ATOM 0 HB2 PRO A 10 18.310 -7.196 -5.366 1.00 25.00 H new ATOM 0 HB3 PRO A 10 18.428 -7.669 -7.049 1.00 25.00 H new ATOM 0 HG2 PRO A 10 19.511 -5.227 -5.690 1.00 25.00 H new ATOM 0 HG3 PRO A 10 20.278 -6.266 -6.874 1.00 25.00 H new ATOM 0 HD2 PRO A 10 19.114 -3.887 -7.567 1.00 25.00 H new ATOM 0 HD3 PRO A 10 19.195 -5.241 -8.677 1.00 25.00 H new ATOM 143 N PRO A 11 15.626 -6.323 -4.647 1.00 25.00 N ATOM 144 CA PRO A 11 15.136 -5.727 -3.403 1.00 25.00 C ATOM 145 C PRO A 11 16.243 -5.385 -2.466 1.00 25.00 C ATOM 146 O PRO A 11 17.337 -5.930 -2.530 1.00 25.00 O ATOM 147 CB PRO A 11 14.216 -6.816 -2.857 1.00 25.00 C ATOM 148 CG PRO A 11 14.826 -8.116 -3.402 1.00 25.00 C ATOM 149 CD PRO A 11 15.259 -7.743 -4.796 1.00 25.00 C ATOM 0 HA PRO A 11 14.628 -4.774 -3.549 1.00 25.00 H new ATOM 0 HB2 PRO A 11 14.193 -6.811 -1.767 1.00 25.00 H new ATOM 0 HB3 PRO A 11 13.190 -6.681 -3.199 1.00 25.00 H new ATOM 0 HG2 PRO A 11 15.668 -8.449 -2.796 1.00 25.00 H new ATOM 0 HG3 PRO A 11 14.099 -8.928 -3.411 1.00 25.00 H new ATOM 0 HD2 PRO A 11 16.101 -8.346 -5.134 1.00 25.00 H new ATOM 0 HD3 PRO A 11 14.457 -7.881 -5.521 1.00 25.00 H new ATOM 157 N LEU A 12 15.990 -4.408 -1.598 1.00 25.00 N ATOM 158 CA LEU A 12 16.985 -4.000 -0.598 1.00 25.00 C ATOM 159 C LEU A 12 16.877 -4.853 0.653 1.00 25.00 C ATOM 160 O LEU A 12 15.788 -5.392 0.976 1.00 25.00 O ATOM 161 CB LEU A 12 16.804 -2.521 -0.179 1.00 25.00 C ATOM 162 CG LEU A 12 15.496 -2.097 0.491 1.00 25.00 C ATOM 163 CD1 LEU A 12 15.782 -1.181 1.668 1.00 25.00 C ATOM 164 CD2 LEU A 12 14.544 -1.426 -0.543 1.00 25.00 C ATOM 0 H LEU A 12 15.114 -3.886 -1.563 1.00 25.00 H new ATOM 0 HA LEU A 12 17.961 -4.131 -1.065 1.00 25.00 H new ATOM 0 HB2 LEU A 12 17.619 -2.269 0.500 1.00 25.00 H new ATOM 0 HB3 LEU A 12 16.931 -1.908 -1.071 1.00 25.00 H new ATOM 0 HG LEU A 12 14.990 -2.983 0.874 1.00 25.00 H new ATOM 0 HD11 LEU A 12 14.843 -0.886 2.136 1.00 25.00 H new ATOM 0 HD12 LEU A 12 16.401 -1.706 2.395 1.00 25.00 H new ATOM 0 HD13 LEU A 12 16.308 -0.292 1.318 1.00 25.00 H new ATOM 0 HD21 LEU A 12 13.619 -1.131 -0.048 1.00 25.00 H new ATOM 0 HD22 LEU A 12 15.027 -0.544 -0.964 1.00 25.00 H new ATOM 0 HD23 LEU A 12 14.319 -2.132 -1.342 1.00 25.00 H new ATOM 176 N THR A 13 17.973 -4.960 1.397 1.00 25.00 N ATOM 177 CA THR A 13 18.032 -5.778 2.600 1.00 25.00 C ATOM 178 C THR A 13 17.408 -5.112 3.793 1.00 25.00 C ATOM 179 O THR A 13 17.435 -3.839 3.887 1.00 25.00 O ATOM 180 CB THR A 13 19.454 -6.023 2.978 1.00 25.00 C ATOM 181 OG1 THR A 13 20.259 -4.866 2.723 1.00 25.00 O ATOM 182 CG2 THR A 13 19.964 -7.157 2.139 1.00 25.00 C ATOM 0 H THR A 13 18.847 -4.480 1.181 1.00 25.00 H new ATOM 0 HA THR A 13 17.491 -6.693 2.359 1.00 25.00 H new ATOM 0 HB THR A 13 19.509 -6.255 4.042 1.00 25.00 H new ATOM 0 HG1 THR A 13 21.187 -5.050 2.980 1.00 25.00 H new ATOM 0 HG21 THR A 13 21.004 -7.359 2.394 1.00 25.00 H new ATOM 0 HG22 THR A 13 19.364 -8.048 2.328 1.00 25.00 H new ATOM 0 HG23 THR A 13 19.894 -6.889 1.085 1.00 25.00 H new ATOM 190 N CYS A 14 16.984 -5.943 4.746 1.00 25.00 N ATOM 191 CA CYS A 14 16.523 -5.448 6.024 1.00 25.00 C ATOM 192 C CYS A 14 16.812 -6.474 7.106 1.00 25.00 C ATOM 193 O CYS A 14 17.139 -7.634 6.775 1.00 25.00 O ATOM 194 CB CYS A 14 15.008 -5.171 5.956 1.00 25.00 C ATOM 195 SG CYS A 14 14.008 -6.637 5.603 1.00 25.00 S ATOM 0 H CYS A 14 16.954 -6.958 4.648 1.00 25.00 H new ATOM 0 HA CYS A 14 17.046 -4.522 6.262 1.00 25.00 H new ATOM 0 HB2 CYS A 14 14.684 -4.743 6.905 1.00 25.00 H new ATOM 0 HB3 CYS A 14 14.820 -4.422 5.187 1.00 25.00 H new ATOM 200 N SER A 15 16.629 -6.104 8.392 1.00 25.00 N ATOM 201 CA SER A 15 16.768 -7.037 9.491 1.00 25.00 C ATOM 202 C SER A 15 15.668 -6.744 10.546 1.00 25.00 C ATOM 203 O SER A 15 15.249 -7.644 11.285 1.00 25.00 O ATOM 204 CB SER A 15 18.143 -6.896 10.122 1.00 25.00 C ATOM 205 OG SER A 15 18.075 -7.110 11.507 1.00 25.00 O ATOM 0 H SER A 15 16.384 -5.156 8.678 1.00 25.00 H new ATOM 0 HA SER A 15 16.658 -8.056 9.121 1.00 25.00 H new ATOM 0 HB2 SER A 15 18.831 -7.611 9.671 1.00 25.00 H new ATOM 0 HB3 SER A 15 18.541 -5.901 9.921 1.00 25.00 H new ATOM 0 HG SER A 15 18.969 -7.017 11.897 1.00 25.00 H new ATOM 211 N GLN A 16 15.143 -5.528 10.492 1.00 25.00 N ATOM 212 CA GLN A 16 13.989 -5.167 11.303 1.00 25.00 C ATOM 213 C GLN A 16 13.096 -4.313 10.362 1.00 25.00 C ATOM 214 O GLN A 16 13.563 -3.767 9.361 1.00 25.00 O ATOM 215 CB GLN A 16 14.419 -4.393 12.547 1.00 25.00 C ATOM 216 CG GLN A 16 15.267 -3.118 12.298 1.00 25.00 C ATOM 217 CD GLN A 16 15.782 -2.517 13.615 1.00 25.00 C ATOM 218 OE1 GLN A 16 15.031 -2.134 14.497 1.00 25.00 O ATOM 219 NE2 GLN A 16 17.090 -2.538 13.775 1.00 25.00 N ATOM 0 H GLN A 16 15.496 -4.778 9.898 1.00 25.00 H new ATOM 0 HA GLN A 16 13.451 -6.038 11.678 1.00 25.00 H new ATOM 0 HB2 GLN A 16 13.524 -4.107 13.100 1.00 25.00 H new ATOM 0 HB3 GLN A 16 14.989 -5.064 13.189 1.00 25.00 H new ATOM 0 HG2 GLN A 16 16.112 -3.362 11.654 1.00 25.00 H new ATOM 0 HG3 GLN A 16 14.666 -2.378 11.770 1.00 25.00 H new ATOM 0 HE21 GLN A 16 17.691 -2.864 13.018 1.00 25.00 H new ATOM 0 HE22 GLN A 16 17.501 -2.228 14.656 1.00 25.00 H new ATOM 228 N ASP A 17 11.831 -4.158 10.732 1.00 25.00 N ATOM 229 CA ASP A 17 10.918 -3.305 9.988 1.00 25.00 C ATOM 230 C ASP A 17 11.364 -1.843 9.955 1.00 25.00 C ATOM 231 O ASP A 17 11.164 -1.150 8.959 1.00 25.00 O ATOM 232 CB ASP A 17 9.516 -3.426 10.568 1.00 25.00 C ATOM 233 CG ASP A 17 8.926 -4.799 10.356 1.00 25.00 C ATOM 234 OD1 ASP A 17 8.850 -5.593 11.347 1.00 25.00 O ATOM 235 OD2 ASP A 17 8.508 -5.106 9.223 1.00 25.00 O ATOM 0 H ASP A 17 11.415 -4.613 11.544 1.00 25.00 H new ATOM 0 HA ASP A 17 10.920 -3.649 8.954 1.00 25.00 H new ATOM 0 HB2 ASP A 17 9.546 -3.207 11.635 1.00 25.00 H new ATOM 0 HB3 ASP A 17 8.869 -2.680 10.107 1.00 25.00 H new ATOM 240 N SER A 18 12.014 -1.395 11.013 1.00 25.00 N ATOM 241 CA SER A 18 12.441 0.034 11.080 1.00 25.00 C ATOM 242 C SER A 18 13.566 0.341 10.027 1.00 25.00 C ATOM 243 O SER A 18 13.930 1.508 9.850 1.00 25.00 O ATOM 244 CB SER A 18 12.954 0.392 12.477 1.00 25.00 C ATOM 245 OG SER A 18 12.926 1.787 12.715 1.00 25.00 O ATOM 0 H SER A 18 12.262 -1.960 11.825 1.00 25.00 H new ATOM 0 HA SER A 18 11.563 0.639 10.853 1.00 25.00 H new ATOM 0 HB2 SER A 18 12.346 -0.115 13.226 1.00 25.00 H new ATOM 0 HB3 SER A 18 13.974 0.026 12.593 1.00 25.00 H new ATOM 0 HG SER A 18 13.231 2.262 11.914 1.00 25.00 H new ATOM 251 N ASP A 19 14.146 -0.684 9.382 1.00 25.00 N ATOM 252 CA ASP A 19 15.147 -0.453 8.331 1.00 25.00 C ATOM 253 C ASP A 19 14.501 0.134 7.113 1.00 25.00 C ATOM 254 O ASP A 19 15.165 0.740 6.267 1.00 25.00 O ATOM 255 CB ASP A 19 15.834 -1.760 7.936 1.00 25.00 C ATOM 256 CG ASP A 19 16.758 -2.274 9.037 1.00 25.00 C ATOM 257 OD1 ASP A 19 17.463 -1.437 9.667 1.00 50.00 O ATOM 258 OD2 ASP A 19 16.753 -3.508 9.284 1.00 50.00 O ATOM 0 H ASP A 19 13.942 -1.666 9.567 1.00 25.00 H new ATOM 0 HA ASP A 19 15.888 0.241 8.729 1.00 25.00 H new ATOM 0 HB2 ASP A 19 15.079 -2.514 7.715 1.00 25.00 H new ATOM 0 HB3 ASP A 19 16.409 -1.606 7.023 1.00 25.00 H new ATOM 263 N CYS A 20 13.220 -0.123 6.967 1.00 25.00 N ATOM 264 CA CYS A 20 12.455 0.317 5.776 1.00 25.00 C ATOM 265 C CYS A 20 11.719 1.648 5.963 1.00 25.00 C ATOM 266 O CYS A 20 11.635 2.189 7.059 1.00 25.00 O ATOM 267 CB CYS A 20 11.449 -0.764 5.377 1.00 25.00 C ATOM 268 SG CYS A 20 12.243 -2.322 4.874 1.00 25.00 S ATOM 0 H CYS A 20 12.665 -0.637 7.652 1.00 25.00 H new ATOM 0 HA CYS A 20 13.192 0.477 4.989 1.00 25.00 H new ATOM 0 HB2 CYS A 20 10.780 -0.958 6.216 1.00 25.00 H new ATOM 0 HB3 CYS A 20 10.833 -0.395 4.557 1.00 25.00 H new ATOM 273 N LEU A 21 11.176 2.171 4.869 1.00 25.00 N ATOM 274 CA LEU A 21 10.512 3.462 4.890 1.00 25.00 C ATOM 275 C LEU A 21 9.042 3.250 5.290 1.00 25.00 C ATOM 276 O LEU A 21 8.507 2.178 5.204 1.00 25.00 O ATOM 277 CB LEU A 21 10.631 4.113 3.506 1.00 25.00 C ATOM 278 CG LEU A 21 12.037 4.402 2.874 1.00 25.00 C ATOM 279 CD1 LEU A 21 11.921 4.934 1.426 1.00 25.00 C ATOM 280 CD2 LEU A 21 12.830 5.430 3.684 1.00 25.00 C ATOM 0 H LEU A 21 11.185 1.716 3.956 1.00 25.00 H new ATOM 0 HA LEU A 21 10.977 4.129 5.616 1.00 25.00 H new ATOM 0 HB2 LEU A 21 10.089 3.478 2.805 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.099 5.063 3.552 1.00 25.00 H new ATOM 0 HG LEU A 21 12.559 3.445 2.878 1.00 25.00 H new ATOM 0 HD11 LEU A 21 12.918 5.121 1.026 1.00 25.00 H new ATOM 0 HD12 LEU A 21 11.414 4.194 0.806 1.00 25.00 H new ATOM 0 HD13 LEU A 21 11.349 5.862 1.424 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.797 5.599 3.210 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.276 6.368 3.724 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.983 5.056 4.696 1.00 25.00 H new ATOM 292 N ALA A 22 8.371 4.331 5.630 1.00 25.00 N ATOM 293 CA ALA A 22 6.933 4.235 5.908 1.00 25.00 C ATOM 294 C ALA A 22 6.225 3.692 4.626 1.00 25.00 C ATOM 295 O ALA A 22 6.532 4.111 3.494 1.00 25.00 O ATOM 296 CB ALA A 22 6.344 5.665 6.361 1.00 25.00 C ATOM 0 H ALA A 22 8.773 5.264 5.722 1.00 25.00 H new ATOM 0 HA ALA A 22 6.750 3.549 6.735 1.00 25.00 H new ATOM 0 HB1 ALA A 22 5.277 5.572 6.562 1.00 25.00 H new ATOM 0 HB2 ALA A 22 6.856 6.000 7.263 1.00 25.00 H new ATOM 0 HB3 ALA A 22 6.501 6.392 5.564 1.00 25.00 H new ATOM 302 N GLY A 23 5.327 2.699 4.820 1.00 25.00 N ATOM 303 CA GLY A 23 4.685 2.018 3.690 1.00 25.00 C ATOM 304 C GLY A 23 5.409 0.748 3.256 1.00 25.00 C ATOM 305 O GLY A 23 4.917 0.037 2.387 1.00 25.00 O ATOM 0 H GLY A 23 5.038 2.360 5.738 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.660 1.768 3.962 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.632 2.704 2.845 1.00 25.00 H new ATOM 309 N CYS A 24 6.545 0.466 3.857 1.00 25.00 N ATOM 310 CA CYS A 24 7.370 -0.698 3.497 1.00 25.00 C ATOM 311 C CYS A 24 7.578 -1.464 4.773 1.00 25.00 C ATOM 312 O CYS A 24 7.462 -0.888 5.864 1.00 25.00 O ATOM 313 CB CYS A 24 8.689 -0.189 2.914 1.00 25.00 C ATOM 314 SG CYS A 24 8.421 0.860 1.453 1.00 25.00 S ATOM 0 H CYS A 24 6.935 1.030 4.612 1.00 25.00 H new ATOM 0 HA CYS A 24 6.908 -1.343 2.749 1.00 25.00 H new ATOM 0 HB2 CYS A 24 9.228 0.377 3.674 1.00 25.00 H new ATOM 0 HB3 CYS A 24 9.318 -1.037 2.642 1.00 25.00 H new ATOM 319 N VAL A 25 7.834 -2.745 4.664 1.00 25.00 N ATOM 320 CA VAL A 25 7.977 -3.655 5.835 1.00 25.00 C ATOM 321 C VAL A 25 9.169 -4.556 5.591 1.00 25.00 C ATOM 322 O VAL A 25 9.648 -4.647 4.470 1.00 25.00 O ATOM 323 CB VAL A 25 6.740 -4.613 5.999 1.00 25.00 C ATOM 324 CG1 VAL A 25 5.493 -3.859 6.467 1.00 25.00 C ATOM 325 CG2 VAL A 25 6.438 -5.312 4.588 1.00 25.00 C ATOM 0 H VAL A 25 7.954 -3.214 3.766 1.00 25.00 H new ATOM 0 HA VAL A 25 8.077 -3.030 6.723 1.00 25.00 H new ATOM 0 HB VAL A 25 6.982 -5.357 6.758 1.00 25.00 H new ATOM 0 HG11 VAL A 25 4.662 -4.557 6.568 1.00 25.00 H new ATOM 0 HG12 VAL A 25 5.692 -3.390 7.431 1.00 25.00 H new ATOM 0 HG13 VAL A 25 5.236 -3.092 5.736 1.00 25.00 H new ATOM 0 HG21 VAL A 25 5.582 -5.979 4.688 1.00 25.00 H new ATOM 0 HG22 VAL A 25 6.217 -4.548 3.843 1.00 25.00 H new ATOM 0 HG23 VAL A 25 7.310 -5.885 4.272 1.00 25.00 H new ATOM 335 N CYS A 26 9.615 -5.252 6.610 1.00 25.00 N ATOM 336 CA CYS A 26 10.700 -6.189 6.465 1.00 25.00 C ATOM 337 C CYS A 26 10.127 -7.616 6.403 1.00 25.00 C ATOM 338 O CYS A 26 9.425 -8.032 7.324 1.00 25.00 O ATOM 339 CB CYS A 26 11.702 -6.071 7.594 1.00 25.00 C ATOM 340 SG CYS A 26 13.188 -7.120 7.398 1.00 25.00 S ATOM 0 H CYS A 26 9.238 -5.185 7.556 1.00 25.00 H new ATOM 0 HA CYS A 26 11.231 -5.961 5.541 1.00 25.00 H new ATOM 0 HB2 CYS A 26 12.015 -5.030 7.678 1.00 25.00 H new ATOM 0 HB3 CYS A 26 11.209 -6.332 8.530 1.00 25.00 H new ATOM 345 N GLY A 27 10.491 -8.381 5.394 1.00 25.00 N ATOM 346 CA GLY A 27 9.937 -9.703 5.256 1.00 25.00 C ATOM 347 C GLY A 27 10.843 -10.779 5.843 1.00 25.00 C ATOM 348 O GLY A 27 12.043 -10.571 6.076 1.00 25.00 O ATOM 0 H GLY A 27 11.158 -8.112 4.670 1.00 25.00 H new ATOM 0 HA2 GLY A 27 8.966 -9.740 5.751 1.00 25.00 H new ATOM 0 HA3 GLY A 27 9.765 -9.913 4.200 1.00 25.00 H new ATOM 352 N PRO A 28 10.315 -12.015 5.980 1.00 25.00 N ATOM 353 CA PRO A 28 11.122 -13.146 6.515 1.00 25.00 C ATOM 354 C PRO A 28 12.386 -13.502 5.741 1.00 25.00 C ATOM 355 O PRO A 28 13.283 -14.068 6.320 1.00 25.00 O ATOM 356 CB PRO A 28 10.164 -14.314 6.395 1.00 25.00 C ATOM 357 CG PRO A 28 8.814 -13.733 6.369 1.00 25.00 C ATOM 358 CD PRO A 28 8.945 -12.481 5.598 1.00 25.00 C ATOM 0 HA PRO A 28 11.485 -12.889 7.510 1.00 25.00 H new ATOM 0 HB2 PRO A 28 10.359 -14.887 5.488 1.00 25.00 H new ATOM 0 HB3 PRO A 28 10.277 -14.999 7.235 1.00 25.00 H new ATOM 0 HG2 PRO A 28 8.102 -14.412 5.899 1.00 25.00 H new ATOM 0 HG3 PRO A 28 8.450 -13.538 7.378 1.00 25.00 H new ATOM 0 HD2 PRO A 28 8.858 -12.653 4.525 1.00 25.00 H new ATOM 0 HD3 PRO A 28 8.178 -11.755 5.868 1.00 25.00 H new ATOM 366 N ASN A 29 12.477 -13.118 4.460 1.00 25.00 N ATOM 367 CA ASN A 29 13.659 -13.466 3.662 1.00 25.00 C ATOM 368 C ASN A 29 14.833 -12.482 3.953 1.00 25.00 C ATOM 369 O ASN A 29 15.926 -12.657 3.369 1.00 25.00 O ATOM 370 CB ASN A 29 13.340 -13.393 2.135 1.00 25.00 C ATOM 371 CG ASN A 29 12.220 -14.321 1.718 1.00 25.00 C ATOM 372 OD1 ASN A 29 11.623 -14.993 2.511 1.00 25.00 O ATOM 373 ND2 ASN A 29 11.932 -14.323 0.447 1.00 25.00 N ATOM 0 H ASN A 29 11.766 -12.580 3.965 1.00 25.00 H new ATOM 0 HA ASN A 29 13.944 -14.482 3.937 1.00 25.00 H new ATOM 0 HB2 ASN A 29 13.072 -12.369 1.874 1.00 25.00 H new ATOM 0 HB3 ASN A 29 14.239 -13.641 1.570 1.00 25.00 H new ATOM 0 HD21 ASN A 29 11.175 -14.910 0.096 1.00 25.00 H new ATOM 0 HD22 ASN A 29 12.463 -13.737 -0.197 1.00 25.00 H new ATOM 380 N GLY A 30 14.634 -11.455 4.759 1.00 25.00 N ATOM 381 CA GLY A 30 15.707 -10.487 5.047 1.00 25.00 C ATOM 382 C GLY A 30 15.775 -9.427 3.971 1.00 25.00 C ATOM 383 O GLY A 30 16.817 -8.783 3.734 1.00 25.00 O ATOM 0 H GLY A 30 13.750 -11.260 5.229 1.00 25.00 H new ATOM 0 HA2 GLY A 30 15.530 -10.018 6.015 1.00 25.00 H new ATOM 0 HA3 GLY A 30 16.663 -11.006 5.114 1.00 25.00 H new ATOM 387 N PHE A 31 14.655 -9.269 3.276 1.00 25.00 N ATOM 388 CA PHE A 31 14.510 -8.228 2.226 1.00 25.00 C ATOM 389 C PHE A 31 13.231 -7.463 2.491 1.00 25.00 C ATOM 390 O PHE A 31 12.261 -8.019 3.016 1.00 25.00 O ATOM 391 CB PHE A 31 14.416 -8.829 0.832 1.00 25.00 C ATOM 392 CG PHE A 31 15.737 -9.413 0.313 1.00 25.00 C ATOM 393 CD1 PHE A 31 15.924 -10.795 0.302 1.00 25.00 C ATOM 394 CD2 PHE A 31 16.769 -8.577 -0.168 1.00 25.00 C ATOM 395 CE1 PHE A 31 17.111 -11.350 -0.193 1.00 25.00 C ATOM 396 CE2 PHE A 31 17.984 -9.141 -0.651 1.00 25.00 C ATOM 397 CZ PHE A 31 18.151 -10.508 -0.675 1.00 25.00 C ATOM 0 H PHE A 31 13.823 -9.843 3.410 1.00 25.00 H new ATOM 0 HA PHE A 31 15.390 -7.586 2.264 1.00 25.00 H new ATOM 0 HB2 PHE A 31 13.660 -9.615 0.837 1.00 25.00 H new ATOM 0 HB3 PHE A 31 14.073 -8.061 0.139 1.00 25.00 H new ATOM 0 HD1 PHE A 31 15.147 -11.443 0.679 1.00 25.00 H new ATOM 0 HD2 PHE A 31 16.636 -7.505 -0.169 1.00 25.00 H new ATOM 0 HE1 PHE A 31 17.237 -12.422 -0.209 1.00 25.00 H new ATOM 0 HE2 PHE A 31 18.777 -8.495 -0.999 1.00 25.00 H new ATOM 0 HZ PHE A 31 19.065 -10.937 -1.057 1.00 25.00 H new ATOM 407 N CYS A 32 13.272 -6.159 2.196 1.00 25.00 N ATOM 408 CA CYS A 32 12.157 -5.259 2.370 1.00 25.00 C ATOM 409 C CYS A 32 11.089 -5.560 1.334 1.00 25.00 C ATOM 410 O CYS A 32 11.383 -6.043 0.254 1.00 25.00 O ATOM 411 CB CYS A 32 12.639 -3.815 2.206 1.00 25.00 C ATOM 412 SG CYS A 32 11.553 -2.541 2.961 1.00 25.00 S ATOM 0 H CYS A 32 14.105 -5.703 1.823 1.00 25.00 H new ATOM 0 HA CYS A 32 11.737 -5.392 3.367 1.00 25.00 H new ATOM 0 HB2 CYS A 32 13.633 -3.728 2.644 1.00 25.00 H new ATOM 0 HB3 CYS A 32 12.739 -3.600 1.142 1.00 25.00 H new ATOM 417 N GLY A 33 9.859 -5.246 1.698 1.00 25.00 N ATOM 418 CA GLY A 33 8.681 -5.466 0.846 1.00 25.00 C ATOM 419 C GLY A 33 7.701 -4.343 1.130 1.00 25.00 C ATOM 420 O GLY A 33 8.067 -3.419 1.873 1.00 50.00 O ATOM 421 OXT GLY A 33 6.522 -4.398 0.720 1.00 50.00 O ATOM 0 H GLY A 33 9.637 -4.826 2.601 1.00 25.00 H new ATOM 0 HA2 GLY A 33 8.964 -5.472 -0.207 1.00 25.00 H new ATOM 0 HA3 GLY A 33 8.228 -6.434 1.059 1.00 25.00 H new TER 425 GLY A 33