USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 252 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 Single : A 1 ASP N :NH3+ -169:sc= 1.36 (180deg=1.21) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.13 K(o=-1.1,f=-2.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -154:sc= -0.304 (180deg=-1.23) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.202 23.985 2.247 1.00 0.00 N ATOM 2 CA ASP A 1 -5.878 24.418 1.010 1.00 0.00 C ATOM 3 C ASP A 1 -5.400 23.647 -0.181 1.00 0.00 C ATOM 4 O ASP A 1 -4.442 22.938 -0.003 1.00 0.00 O ATOM 5 CB ASP A 1 -5.630 25.896 0.719 1.00 0.00 C ATOM 6 CG ASP A 1 -4.193 26.045 0.214 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.263 25.495 0.855 1.00 0.00 O ATOM 8 OD2 ASP A 1 -4.003 26.680 -0.845 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.683 24.401 3.070 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.234 22.948 2.315 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.211 24.300 2.230 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.940 24.238 1.176 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.336 26.261 -0.027 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.781 26.492 1.619 1.00 0.00 H new ATOM 15 N VAL A 2 -5.969 23.783 -1.380 1.00 0.00 N ATOM 16 CA VAL A 2 -5.554 22.961 -2.527 1.00 0.00 C ATOM 17 C VAL A 2 -4.032 22.889 -2.700 1.00 0.00 C ATOM 18 O VAL A 2 -3.533 21.822 -3.038 1.00 0.00 O ATOM 19 CB VAL A 2 -6.311 23.347 -3.811 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.891 22.512 -5.033 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.817 23.130 -3.610 1.00 0.00 C ATOM 0 H VAL A 2 -6.714 24.449 -1.585 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.848 21.936 -2.303 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.069 24.392 -4.002 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.460 22.832 -5.906 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.827 22.654 -5.222 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.088 21.458 -4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.349 23.404 -4.521 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.006 22.081 -3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.167 23.750 -2.785 1.00 0.00 H new ATOM 31 N ALA A 3 -3.289 23.953 -2.387 1.00 0.00 N ATOM 32 CA ALA A 3 -1.836 23.912 -2.395 1.00 0.00 C ATOM 33 C ALA A 3 -1.321 22.884 -1.378 1.00 0.00 C ATOM 34 O ALA A 3 -0.753 21.854 -1.753 1.00 0.00 O ATOM 35 CB ALA A 3 -1.253 25.313 -2.166 1.00 0.00 C ATOM 0 H ALA A 3 -3.680 24.858 -2.124 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.494 23.586 -3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.164 25.260 -2.176 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.591 25.982 -2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.589 25.694 -1.202 1.00 0.00 H new ATOM 41 N SER A 4 -1.537 23.136 -0.088 1.00 0.00 N ATOM 42 CA SER A 4 -1.053 22.244 0.969 1.00 0.00 C ATOM 43 C SER A 4 -1.764 20.886 0.955 1.00 0.00 C ATOM 44 O SER A 4 -1.134 19.862 1.204 1.00 0.00 O ATOM 45 CB SER A 4 -1.171 22.935 2.321 1.00 0.00 C ATOM 46 OG SER A 4 -0.315 24.061 2.349 1.00 0.00 O ATOM 0 H SER A 4 -2.045 23.952 0.253 1.00 0.00 H new ATOM 0 HA SER A 4 -0.001 22.031 0.779 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.202 23.243 2.495 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.906 22.243 3.120 1.00 0.00 H new ATOM 0 HG SER A 4 -0.391 24.508 3.218 1.00 0.00 H new ATOM 52 N ASP A 5 -3.065 20.830 0.681 1.00 0.00 N ATOM 53 CA ASP A 5 -3.849 19.618 0.504 1.00 0.00 C ATOM 54 C ASP A 5 -3.285 18.775 -0.634 1.00 0.00 C ATOM 55 O ASP A 5 -3.283 17.550 -0.521 1.00 0.00 O ATOM 56 CB ASP A 5 -5.315 19.967 0.205 1.00 0.00 C ATOM 57 CG ASP A 5 -6.083 20.550 1.392 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.475 21.106 2.343 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.333 20.477 1.360 1.00 0.00 O ATOM 0 H ASP A 5 -3.627 21.674 0.571 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.798 19.045 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.345 20.682 -0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.827 19.067 -0.136 1.00 0.00 H new ATOM 64 N ALA A 6 -2.800 19.367 -1.733 1.00 0.00 N ATOM 65 CA ALA A 6 -2.161 18.595 -2.795 1.00 0.00 C ATOM 66 C ALA A 6 -0.883 17.937 -2.274 1.00 0.00 C ATOM 67 O ALA A 6 -0.607 16.789 -2.639 1.00 0.00 O ATOM 68 CB ALA A 6 -1.859 19.455 -4.025 1.00 0.00 C ATOM 0 H ALA A 6 -2.840 20.372 -1.905 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.861 17.819 -3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.384 18.841 -4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.788 19.869 -4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.189 20.268 -3.745 1.00 0.00 H new ATOM 74 N LYS A 7 -0.108 18.626 -1.422 1.00 0.00 N ATOM 75 CA LYS A 7 1.065 18.020 -0.794 1.00 0.00 C ATOM 76 C LYS A 7 0.595 16.856 0.065 1.00 0.00 C ATOM 77 O LYS A 7 1.027 15.728 -0.140 1.00 0.00 O ATOM 78 CB LYS A 7 1.885 19.015 0.039 1.00 0.00 C ATOM 79 CG LYS A 7 3.318 18.467 0.201 1.00 0.00 C ATOM 80 CD LYS A 7 4.143 19.167 1.285 1.00 0.00 C ATOM 81 CE LYS A 7 5.631 18.819 1.106 1.00 0.00 C ATOM 82 NZ LYS A 7 6.433 19.143 2.305 1.00 0.00 N ATOM 0 H LYS A 7 -0.275 19.597 -1.157 1.00 0.00 H new ATOM 0 HA LYS A 7 1.735 17.675 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.907 19.989 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.424 19.159 1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.263 17.403 0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.839 18.559 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.002 20.246 1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.803 18.856 2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.729 17.757 0.883 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.028 19.363 0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.428 18.891 2.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.363 20.161 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.073 18.605 3.119 1.00 0.00 H new ATOM 96 N ALA A 8 -0.327 17.127 0.986 1.00 0.00 N ATOM 97 CA ALA A 8 -0.865 16.161 1.931 1.00 0.00 C ATOM 98 C ALA A 8 -1.400 14.920 1.221 1.00 0.00 C ATOM 99 O ALA A 8 -1.261 13.814 1.742 1.00 0.00 O ATOM 100 CB ALA A 8 -1.982 16.813 2.747 1.00 0.00 C ATOM 0 H ALA A 8 -0.731 18.057 1.096 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.057 15.846 2.591 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.385 16.089 3.455 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.583 17.669 3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.775 17.146 2.077 1.00 0.00 H new ATOM 106 N ALA A 9 -2.022 15.082 0.055 1.00 0.00 N ATOM 107 CA ALA A 9 -2.492 14.013 -0.778 1.00 0.00 C ATOM 108 C ALA A 9 -1.333 13.179 -1.319 1.00 0.00 C ATOM 109 O ALA A 9 -1.381 11.961 -1.219 1.00 0.00 O ATOM 110 CB ALA A 9 -3.358 14.566 -1.910 1.00 0.00 C ATOM 0 H ALA A 9 -2.213 16.004 -0.338 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.107 13.350 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.708 13.744 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.215 15.092 -1.489 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.769 15.256 -2.515 1.00 0.00 H new ATOM 116 N ALA A 10 -0.306 13.797 -1.914 1.00 0.00 N ATOM 117 CA ALA A 10 0.861 13.072 -2.422 1.00 0.00 C ATOM 118 C ALA A 10 1.598 12.346 -1.292 1.00 0.00 C ATOM 119 O ALA A 10 2.061 11.220 -1.472 1.00 0.00 O ATOM 120 CB ALA A 10 1.797 14.033 -3.160 1.00 0.00 C ATOM 0 H ALA A 10 -0.261 14.806 -2.055 1.00 0.00 H new ATOM 0 HA ALA A 10 0.516 12.314 -3.125 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.661 13.484 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.266 14.487 -3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.131 14.813 -2.476 1.00 0.00 H new ATOM 126 N GLU A 11 1.691 12.971 -0.123 1.00 0.00 N ATOM 127 CA GLU A 11 2.242 12.411 1.095 1.00 0.00 C ATOM 128 C GLU A 11 1.453 11.161 1.498 1.00 0.00 C ATOM 129 O GLU A 11 2.036 10.129 1.838 1.00 0.00 O ATOM 130 CB GLU A 11 2.190 13.502 2.178 1.00 0.00 C ATOM 131 CG GLU A 11 3.217 14.619 1.954 1.00 0.00 C ATOM 132 CD GLU A 11 4.627 14.174 2.318 1.00 0.00 C ATOM 133 OE1 GLU A 11 5.255 13.434 1.528 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.115 14.606 3.383 1.00 0.00 O ATOM 0 H GLU A 11 1.366 13.930 0.001 1.00 0.00 H new ATOM 0 HA GLU A 11 3.277 12.099 0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.190 13.935 2.202 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.364 13.047 3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.193 14.931 0.910 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.945 15.488 2.553 1.00 0.00 H new ATOM 141 N LEU A 12 0.122 11.228 1.424 1.00 0.00 N ATOM 142 CA LEU A 12 -0.758 10.122 1.739 1.00 0.00 C ATOM 143 C LEU A 12 -0.594 9.015 0.698 1.00 0.00 C ATOM 144 O LEU A 12 -0.448 7.857 1.064 1.00 0.00 O ATOM 145 CB LEU A 12 -2.203 10.634 1.857 1.00 0.00 C ATOM 146 CG LEU A 12 -3.185 9.761 2.655 1.00 0.00 C ATOM 147 CD1 LEU A 12 -3.439 8.387 2.081 1.00 0.00 C ATOM 148 CD2 LEU A 12 -2.742 9.643 4.114 1.00 0.00 C ATOM 0 H LEU A 12 -0.374 12.072 1.137 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.495 9.685 2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.177 11.622 2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.602 10.761 0.850 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.138 10.286 2.586 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.144 7.852 2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.855 8.483 1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.501 7.833 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.451 9.021 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.752 9.189 4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.707 10.635 4.565 1.00 0.00 H new ATOM 160 N VAL A 13 -0.544 9.337 -0.595 1.00 0.00 N ATOM 161 CA VAL A 13 -0.271 8.384 -1.664 1.00 0.00 C ATOM 162 C VAL A 13 1.074 7.676 -1.430 1.00 0.00 C ATOM 163 O VAL A 13 1.176 6.489 -1.732 1.00 0.00 O ATOM 164 CB VAL A 13 -0.385 9.075 -3.026 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.122 8.226 -4.199 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.837 9.467 -3.348 1.00 0.00 C ATOM 0 H VAL A 13 -0.696 10.288 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.022 7.594 -1.659 1.00 0.00 H new ATOM 0 HB VAL A 13 0.249 9.956 -2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.008 8.784 -5.128 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.174 7.986 -4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.456 7.303 -4.257 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.875 9.954 -4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.460 8.573 -3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.207 10.152 -2.585 1.00 0.00 H new ATOM 176 N ALA A 14 2.092 8.344 -0.873 1.00 0.00 N ATOM 177 CA ALA A 14 3.347 7.697 -0.507 1.00 0.00 C ATOM 178 C ALA A 14 3.140 6.686 0.627 1.00 0.00 C ATOM 179 O ALA A 14 3.654 5.566 0.554 1.00 0.00 O ATOM 180 CB ALA A 14 4.410 8.727 -0.119 1.00 0.00 C ATOM 0 H ALA A 14 2.064 9.342 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 14 3.702 7.156 -1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.334 8.214 0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.596 9.393 -0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.059 9.309 0.733 1.00 0.00 H new ATOM 186 N ALA A 15 2.390 7.055 1.669 1.00 0.00 N ATOM 187 CA ALA A 15 2.031 6.153 2.753 1.00 0.00 C ATOM 188 C ALA A 15 1.235 4.955 2.218 1.00 0.00 C ATOM 189 O ALA A 15 1.460 3.808 2.610 1.00 0.00 O ATOM 190 CB ALA A 15 1.234 6.913 3.820 1.00 0.00 C ATOM 0 H ALA A 15 2.015 7.997 1.780 1.00 0.00 H new ATOM 0 HA ALA A 15 2.942 5.768 3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.968 6.233 4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.841 7.728 4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.326 7.320 3.375 1.00 0.00 H new ATOM 196 N ASN A 16 0.303 5.219 1.307 1.00 0.00 N ATOM 197 CA ASN A 16 -0.522 4.232 0.628 1.00 0.00 C ATOM 198 C ASN A 16 0.317 3.331 -0.264 1.00 0.00 C ATOM 199 O ASN A 16 0.020 2.147 -0.340 1.00 0.00 O ATOM 200 CB ASN A 16 -1.642 4.925 -0.170 1.00 0.00 C ATOM 201 CG ASN A 16 -2.831 5.315 0.703 1.00 0.00 C ATOM 202 OD1 ASN A 16 -2.926 4.909 1.858 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.767 6.100 0.206 1.00 0.00 N ATOM 0 H ASN A 16 0.095 6.172 1.010 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.986 3.598 1.383 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.241 5.817 -0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.982 4.260 -0.964 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.566 6.368 0.781 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.692 6.439 -0.753 1.00 0.00 H new ATOM 210 N ALA A 17 1.377 3.840 -0.896 1.00 0.00 N ATOM 211 CA ALA A 17 2.302 3.026 -1.672 1.00 0.00 C ATOM 212 C ALA A 17 2.970 1.984 -0.774 1.00 0.00 C ATOM 213 O ALA A 17 3.094 0.828 -1.172 1.00 0.00 O ATOM 214 CB ALA A 17 3.349 3.911 -2.357 1.00 0.00 C ATOM 0 H ALA A 17 1.615 4.832 -0.881 1.00 0.00 H new ATOM 0 HA ALA A 17 1.744 2.502 -2.447 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.032 3.287 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.851 4.614 -3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.910 4.462 -1.602 1.00 0.00 H new ATOM 220 N LYS A 18 3.372 2.369 0.445 1.00 0.00 N ATOM 221 CA LYS A 18 3.947 1.430 1.405 1.00 0.00 C ATOM 222 C LYS A 18 2.927 0.362 1.759 1.00 0.00 C ATOM 223 O LYS A 18 3.209 -0.823 1.623 1.00 0.00 O ATOM 224 CB LYS A 18 4.433 2.149 2.663 1.00 0.00 C ATOM 225 CG LYS A 18 5.402 1.259 3.470 1.00 0.00 C ATOM 226 CD LYS A 18 6.703 1.980 3.834 1.00 0.00 C ATOM 227 CE LYS A 18 7.523 2.323 2.583 1.00 0.00 C ATOM 228 NZ LYS A 18 8.725 3.107 2.918 1.00 0.00 N ATOM 0 H LYS A 18 3.307 3.328 0.786 1.00 0.00 H new ATOM 0 HA LYS A 18 4.812 0.955 0.943 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.932 3.077 2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.579 2.419 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.908 0.926 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.636 0.366 2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.473 2.894 4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.296 1.351 4.498 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.817 1.403 2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.904 2.886 1.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.254 3.320 2.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.443 3.996 3.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.328 2.559 3.564 1.00 0.00 H new ATOM 242 N ALA A 19 1.746 0.786 2.201 1.00 0.00 N ATOM 243 CA ALA A 19 0.661 -0.099 2.560 1.00 0.00 C ATOM 244 C ALA A 19 0.298 -1.051 1.417 1.00 0.00 C ATOM 245 O ALA A 19 0.036 -2.222 1.663 1.00 0.00 O ATOM 246 CB ALA A 19 -0.563 0.705 3.005 1.00 0.00 C ATOM 0 H ALA A 19 1.520 1.774 2.319 1.00 0.00 H new ATOM 0 HA ALA A 19 1.001 -0.711 3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.370 0.022 3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.303 1.315 3.870 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.889 1.352 2.191 1.00 0.00 H new ATOM 252 N ALA A 20 0.283 -0.572 0.172 1.00 0.00 N ATOM 253 CA ALA A 20 0.024 -1.383 -1.007 1.00 0.00 C ATOM 254 C ALA A 20 1.139 -2.405 -1.222 1.00 0.00 C ATOM 255 O ALA A 20 0.853 -3.553 -1.555 1.00 0.00 O ATOM 256 CB ALA A 20 -0.112 -0.484 -2.237 1.00 0.00 C ATOM 0 H ALA A 20 0.454 0.410 -0.043 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.909 -1.926 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.306 -1.098 -3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.939 0.211 -2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.812 0.076 -2.382 1.00 0.00 H new ATOM 262 N ALA A 21 2.401 -2.009 -1.037 1.00 0.00 N ATOM 263 CA ALA A 21 3.537 -2.910 -1.152 1.00 0.00 C ATOM 264 C ALA A 21 3.464 -4.006 -0.092 1.00 0.00 C ATOM 265 O ALA A 21 3.697 -5.175 -0.396 1.00 0.00 O ATOM 266 CB ALA A 21 4.842 -2.112 -1.070 1.00 0.00 C ATOM 0 H ALA A 21 2.658 -1.050 -0.803 1.00 0.00 H new ATOM 0 HA ALA A 21 3.510 -3.406 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.690 -2.791 -1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.875 -1.385 -1.881 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.891 -1.591 -0.114 1.00 0.00 H new ATOM 272 N GLU A 22 3.123 -3.631 1.136 1.00 0.00 N ATOM 273 CA GLU A 22 2.866 -4.511 2.259 1.00 0.00 C ATOM 274 C GLU A 22 1.689 -5.444 1.978 1.00 0.00 C ATOM 275 O GLU A 22 1.741 -6.629 2.324 1.00 0.00 O ATOM 276 CB GLU A 22 2.638 -3.673 3.522 1.00 0.00 C ATOM 277 CG GLU A 22 3.962 -3.238 4.162 1.00 0.00 C ATOM 278 CD GLU A 22 4.703 -4.383 4.877 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.089 -5.423 5.221 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.919 -4.233 5.120 1.00 0.00 O ATOM 0 H GLU A 22 3.014 -2.648 1.383 1.00 0.00 H new ATOM 0 HA GLU A 22 3.736 -5.148 2.417 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.048 -2.791 3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.058 -4.251 4.242 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.610 -2.822 3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.766 -2.440 4.878 1.00 0.00 H new ATOM 287 N LEU A 23 0.631 -4.940 1.345 1.00 0.00 N ATOM 288 CA LEU A 23 -0.506 -5.732 0.924 1.00 0.00 C ATOM 289 C LEU A 23 -0.039 -6.785 -0.067 1.00 0.00 C ATOM 290 O LEU A 23 -0.289 -7.965 0.153 1.00 0.00 O ATOM 291 CB LEU A 23 -1.644 -4.843 0.404 1.00 0.00 C ATOM 292 CG LEU A 23 -2.929 -5.641 0.100 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.159 -4.782 0.408 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.002 -6.104 -1.364 1.00 0.00 C ATOM 0 H LEU A 23 0.546 -3.951 1.110 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.933 -6.259 1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.865 -4.073 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.316 -4.331 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.909 -6.528 0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.063 -5.351 0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.151 -4.500 1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.139 -3.883 -0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.925 -6.661 -1.524 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.983 -5.235 -2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.149 -6.745 -1.586 1.00 0.00 H new ATOM 306 N VAL A 24 0.659 -6.387 -1.129 1.00 0.00 N ATOM 307 CA VAL A 24 1.179 -7.288 -2.151 1.00 0.00 C ATOM 308 C VAL A 24 2.156 -8.297 -1.533 1.00 0.00 C ATOM 309 O VAL A 24 2.139 -9.453 -1.950 1.00 0.00 O ATOM 310 CB VAL A 24 1.775 -6.461 -3.303 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.575 -7.283 -4.324 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.657 -5.723 -4.065 1.00 0.00 C ATOM 0 H VAL A 24 0.883 -5.408 -1.305 1.00 0.00 H new ATOM 0 HA VAL A 24 0.375 -7.888 -2.578 1.00 0.00 H new ATOM 0 HB VAL A 24 2.466 -5.767 -2.824 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.959 -6.623 -5.102 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.408 -7.776 -3.822 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.927 -8.035 -4.774 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.093 -5.142 -4.877 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.045 -6.449 -4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.131 -5.055 -3.383 1.00 0.00 H new ATOM 322 N ALA A 25 2.954 -7.914 -0.530 1.00 0.00 N ATOM 323 CA ALA A 25 3.857 -8.810 0.180 1.00 0.00 C ATOM 324 C ALA A 25 3.079 -9.915 0.896 1.00 0.00 C ATOM 325 O ALA A 25 3.345 -11.098 0.688 1.00 0.00 O ATOM 326 CB ALA A 25 4.729 -8.021 1.166 1.00 0.00 C ATOM 0 H ALA A 25 2.987 -6.954 -0.187 1.00 0.00 H new ATOM 0 HA ALA A 25 4.513 -9.286 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.398 -8.705 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.318 -7.283 0.621 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.092 -7.514 1.890 1.00 0.00 H new ATOM 332 N ALA A 26 2.088 -9.557 1.718 1.00 0.00 N ATOM 333 CA ALA A 26 1.260 -10.545 2.391 1.00 0.00 C ATOM 334 C ALA A 26 0.479 -11.375 1.370 1.00 0.00 C ATOM 335 O ALA A 26 0.362 -12.588 1.517 1.00 0.00 O ATOM 336 CB ALA A 26 0.333 -9.866 3.400 1.00 0.00 C ATOM 0 H ALA A 26 1.845 -8.589 1.929 1.00 0.00 H new ATOM 0 HA ALA A 26 1.904 -11.229 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.280 -10.619 3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.929 -9.337 4.144 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.312 -9.157 2.881 1.00 0.00 H new ATOM 342 N ASN A 27 -0.004 -10.744 0.301 1.00 0.00 N ATOM 343 CA ASN A 27 -0.656 -11.412 -0.818 1.00 0.00 C ATOM 344 C ASN A 27 0.277 -12.339 -1.591 1.00 0.00 C ATOM 345 O ASN A 27 -0.207 -13.274 -2.225 1.00 0.00 O ATOM 346 CB ASN A 27 -1.381 -10.412 -1.731 1.00 0.00 C ATOM 347 CG ASN A 27 -2.746 -10.044 -1.174 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.768 -10.572 -1.603 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.794 -9.174 -0.192 1.00 0.00 N ATOM 0 H ASN A 27 0.050 -9.732 0.189 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.417 -12.062 -0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.776 -9.512 -1.841 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.496 -10.842 -2.726 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.690 -8.927 0.227 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.935 -8.745 0.152 1.00 0.00 H new ATOM 356 N ALA A 28 1.599 -12.146 -1.523 1.00 0.00 N ATOM 357 CA ALA A 28 2.556 -13.061 -2.124 1.00 0.00 C ATOM 358 C ALA A 28 2.448 -14.394 -1.392 1.00 0.00 C ATOM 359 O ALA A 28 2.271 -15.436 -2.031 1.00 0.00 O ATOM 360 CB ALA A 28 3.987 -12.509 -2.066 1.00 0.00 C ATOM 0 H ALA A 28 2.028 -11.351 -1.049 1.00 0.00 H new ATOM 0 HA ALA A 28 2.325 -13.191 -3.181 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.671 -13.223 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.034 -11.563 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.273 -12.349 -1.027 1.00 0.00 H new ATOM 366 N LYS A 29 2.500 -14.333 -0.056 1.00 0.00 N ATOM 367 CA LYS A 29 2.319 -15.472 0.828 1.00 0.00 C ATOM 368 C LYS A 29 0.944 -16.081 0.577 1.00 0.00 C ATOM 369 O LYS A 29 0.857 -17.264 0.265 1.00 0.00 O ATOM 370 CB LYS A 29 2.504 -15.016 2.280 1.00 0.00 C ATOM 371 CG LYS A 29 2.841 -16.142 3.270 1.00 0.00 C ATOM 372 CD LYS A 29 4.292 -16.652 3.208 1.00 0.00 C ATOM 373 CE LYS A 29 5.324 -15.789 3.960 1.00 0.00 C ATOM 374 NZ LYS A 29 5.618 -14.486 3.328 1.00 0.00 N ATOM 0 H LYS A 29 2.674 -13.462 0.446 1.00 0.00 H new ATOM 0 HA LYS A 29 3.063 -16.244 0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.299 -14.271 2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.590 -14.522 2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.639 -15.788 4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.169 -16.980 3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.322 -17.663 3.615 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.592 -16.720 2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.961 -15.613 4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.253 -16.352 4.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.573 -14.176 3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.566 -14.582 2.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.922 -13.781 3.645 1.00 0.00 H new ATOM 388 N ALA A 30 -0.111 -15.268 0.665 1.00 0.00 N ATOM 389 CA ALA A 30 -1.488 -15.700 0.546 1.00 0.00 C ATOM 390 C ALA A 30 -1.750 -16.435 -0.761 1.00 0.00 C ATOM 391 O ALA A 30 -2.426 -17.454 -0.737 1.00 0.00 O ATOM 392 CB ALA A 30 -2.454 -14.520 0.686 1.00 0.00 C ATOM 0 H ALA A 30 -0.019 -14.265 0.826 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.665 -16.399 1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.480 -14.876 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.320 -14.054 1.662 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.251 -13.789 -0.096 1.00 0.00 H new ATOM 398 N ALA A 31 -1.226 -15.959 -1.893 1.00 0.00 N ATOM 399 CA ALA A 31 -1.437 -16.626 -3.169 1.00 0.00 C ATOM 400 C ALA A 31 -0.696 -17.965 -3.219 1.00 0.00 C ATOM 401 O ALA A 31 -1.248 -18.947 -3.716 1.00 0.00 O ATOM 402 CB ALA A 31 -1.011 -15.709 -4.312 1.00 0.00 C ATOM 0 H ALA A 31 -0.655 -15.116 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.500 -16.842 -3.280 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.172 -16.215 -5.264 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.602 -14.793 -4.283 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.045 -15.462 -4.206 1.00 0.00 H new ATOM 408 N ALA A 32 0.535 -18.037 -2.699 1.00 0.00 N ATOM 409 CA ALA A 32 1.272 -19.282 -2.597 1.00 0.00 C ATOM 410 C ALA A 32 0.503 -20.285 -1.729 1.00 0.00 C ATOM 411 O ALA A 32 0.369 -21.458 -2.092 1.00 0.00 O ATOM 412 CB ALA A 32 2.682 -19.024 -2.056 1.00 0.00 C ATOM 0 H ALA A 32 1.040 -17.227 -2.339 1.00 0.00 H new ATOM 0 HA ALA A 32 1.377 -19.718 -3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.223 -19.968 -1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.213 -18.351 -2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.615 -18.569 -1.068 1.00 0.00 H new ATOM 418 N GLU A 33 -0.037 -19.818 -0.606 1.00 0.00 N ATOM 419 CA GLU A 33 -0.898 -20.557 0.291 1.00 0.00 C ATOM 420 C GLU A 33 -2.152 -21.008 -0.459 1.00 0.00 C ATOM 421 O GLU A 33 -2.470 -22.190 -0.439 1.00 0.00 O ATOM 422 CB GLU A 33 -1.211 -19.664 1.500 1.00 0.00 C ATOM 423 CG GLU A 33 -0.038 -19.653 2.487 1.00 0.00 C ATOM 424 CD GLU A 33 -0.262 -18.725 3.682 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.720 -17.575 3.520 1.00 0.00 O ATOM 426 OE2 GLU A 33 0.066 -19.135 4.822 1.00 0.00 O ATOM 0 H GLU A 33 0.128 -18.863 -0.288 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.412 -21.461 0.657 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.418 -18.648 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.110 -20.024 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.132 -20.667 2.850 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.867 -19.346 1.962 1.00 0.00 H new ATOM 433 N ALA A 34 -2.835 -20.123 -1.184 1.00 0.00 N ATOM 434 CA ALA A 34 -4.034 -20.434 -1.949 1.00 0.00 C ATOM 435 C ALA A 34 -3.767 -21.535 -2.978 1.00 0.00 C ATOM 436 O ALA A 34 -4.635 -22.387 -3.191 1.00 0.00 O ATOM 437 CB ALA A 34 -4.573 -19.168 -2.623 1.00 0.00 C ATOM 0 H ALA A 34 -2.559 -19.144 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.792 -20.810 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.470 -19.413 -3.192 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.817 -18.427 -1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.816 -18.763 -3.295 1.00 0.00 H new ATOM 443 N VAL A 35 -2.585 -21.552 -3.601 1.00 0.00 N ATOM 444 CA VAL A 35 -2.166 -22.619 -4.505 1.00 0.00 C ATOM 445 C VAL A 35 -1.997 -23.921 -3.715 1.00 0.00 C ATOM 446 O VAL A 35 -2.515 -24.956 -4.137 1.00 0.00 O ATOM 447 CB VAL A 35 -0.912 -22.178 -5.293 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.255 -23.312 -6.092 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.293 -21.075 -6.292 1.00 0.00 C ATOM 0 H VAL A 35 -1.887 -20.816 -3.489 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.930 -22.819 -5.257 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.198 -21.832 -4.546 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.618 -22.927 -6.619 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.052 -24.106 -5.411 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.968 -23.709 -6.814 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.408 -20.765 -6.847 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.042 -21.456 -6.987 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.701 -20.220 -5.752 1.00 0.00 H new ATOM 459 N ALA A 36 -1.356 -23.884 -2.544 1.00 0.00 N ATOM 460 CA ALA A 36 -1.233 -25.049 -1.664 1.00 0.00 C ATOM 461 C ALA A 36 -2.603 -25.542 -1.165 1.00 0.00 C ATOM 462 O ALA A 36 -2.774 -26.733 -0.908 1.00 0.00 O ATOM 463 CB ALA A 36 -0.299 -24.735 -0.491 1.00 0.00 C ATOM 0 H ALA A 36 -0.907 -23.044 -2.179 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.798 -25.860 -2.248 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.218 -25.610 0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 36 0.688 -24.472 -0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.702 -23.899 0.081 1.00 0.00 H new ATOM 469 N ARG A 37 -3.595 -24.654 -1.040 1.00 0.00 N ATOM 470 CA ARG A 37 -4.978 -25.000 -0.703 1.00 0.00 C ATOM 471 C ARG A 37 -5.757 -25.478 -1.938 1.00 0.00 C ATOM 472 O ARG A 37 -6.929 -25.830 -1.795 1.00 0.00 O ATOM 473 CB ARG A 37 -5.702 -23.794 -0.060 1.00 0.00 C ATOM 474 CG ARG A 37 -5.138 -23.282 1.275 1.00 0.00 C ATOM 475 CD ARG A 37 -5.138 -24.343 2.372 1.00 0.00 C ATOM 476 NE ARG A 37 -4.604 -23.805 3.629 1.00 0.00 N ATOM 477 CZ ARG A 37 -4.399 -24.508 4.744 1.00 0.00 C ATOM 478 NH1 ARG A 37 -4.713 -25.799 4.812 1.00 0.00 N ATOM 479 NH2 ARG A 37 -3.865 -23.897 5.789 1.00 0.00 N ATOM 0 H ARG A 37 -3.454 -23.653 -1.174 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.942 -25.819 0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.689 -22.970 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.746 -24.066 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.119 -22.928 1.120 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.726 -22.426 1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.153 -24.706 2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.540 -25.197 2.056 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.371 -22.812 3.652 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.118 -26.269 4.002 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.548 -26.319 5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.619 -22.909 5.731 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.699 -24.414 6.652 1.00 0.00 H new HETATM 493 N NH2 A 38 -5.189 -25.481 -3.139 1.00 0.00 N TER 496 NH2 A 38