USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot -89:sc= 0.744 USER MOD Set 1.2: A 30 CYS SG : rot 74:sc= -2.07 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.222 USER MOD Single : A 11 THR OG1 : rot 93:sc= 1.03 USER MOD Single : A 13 HIS : no HD1:sc= -0.755 K(o=-0.75,f=-5.8!) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.0362 (180deg=-0.41) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.283 X(o=-0.28,f=-0.29) USER MOD Single : A 24 THR OG1 : rot 72:sc= 1.4 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 143:sc= -0.159 (180deg=-1.07) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 5.523 0.195 1.312 1.00 10.00 N ATOM 31 CA ALA A 3 5.663 0.268 2.759 1.00 10.00 C ATOM 32 C ALA A 3 5.443 -1.076 3.450 1.00 10.00 C ATOM 33 O ALA A 3 6.255 -1.461 4.267 1.00 10.00 O ATOM 34 CB ALA A 3 4.662 1.271 3.317 1.00 10.00 C ATOM 0 HA ALA A 3 6.689 0.578 2.959 1.00 10.00 H new ATOM 0 HB1 ALA A 3 4.767 1.325 4.401 1.00 10.00 H new ATOM 0 HB2 ALA A 3 4.851 2.253 2.884 1.00 10.00 H new ATOM 0 HB3 ALA A 3 3.650 0.953 3.066 1.00 10.00 H new ATOM 40 N GLN A 4 4.403 -1.828 3.076 1.00 10.00 N ATOM 41 CA GLN A 4 4.176 -3.212 3.532 1.00 10.00 C ATOM 42 C GLN A 4 5.413 -4.128 3.451 1.00 10.00 C ATOM 43 O GLN A 4 5.609 -4.994 4.293 1.00 10.00 O ATOM 44 CB GLN A 4 3.013 -3.820 2.722 1.00 10.00 C ATOM 45 CG GLN A 4 1.704 -3.821 3.519 1.00 10.00 C ATOM 46 CD GLN A 4 0.502 -3.709 2.590 1.00 10.00 C ATOM 47 OE1 GLN A 4 0.145 -4.600 1.847 1.00 10.00 O ATOM 48 NE2 GLN A 4 -0.140 -2.565 2.556 1.00 10.00 N ATOM 0 H GLN A 4 3.682 -1.491 2.438 1.00 10.00 H new ATOM 0 HA GLN A 4 3.934 -3.152 4.593 1.00 10.00 H new ATOM 0 HB2 GLN A 4 2.877 -3.254 1.800 1.00 10.00 H new ATOM 0 HB3 GLN A 4 3.265 -4.841 2.435 1.00 10.00 H new ATOM 0 HG2 GLN A 4 1.631 -4.737 4.105 1.00 10.00 H new ATOM 0 HG3 GLN A 4 1.702 -2.990 4.224 1.00 10.00 H new ATOM 0 HE21 GLN A 4 0.143 -1.803 3.172 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -0.922 -2.438 1.914 1.00 10.00 H new ATOM 57 N PHE A 5 6.254 -3.930 2.437 1.00 10.00 N ATOM 58 CA PHE A 5 7.550 -4.580 2.225 1.00 10.00 C ATOM 59 C PHE A 5 8.646 -3.793 2.947 1.00 10.00 C ATOM 60 O PHE A 5 9.474 -4.408 3.584 1.00 10.00 O ATOM 61 CB PHE A 5 7.840 -4.494 0.741 1.00 10.00 C ATOM 62 CG PHE A 5 8.987 -5.360 0.380 1.00 10.00 C ATOM 63 CD1 PHE A 5 10.316 -4.899 0.508 1.00 10.00 C ATOM 64 CD2 PHE A 5 8.692 -6.642 -0.085 1.00 10.00 C ATOM 65 CE1 PHE A 5 11.365 -5.750 0.143 1.00 10.00 C ATOM 66 CE2 PHE A 5 9.742 -7.464 -0.476 1.00 10.00 C ATOM 67 CZ PHE A 5 11.076 -7.042 -0.327 1.00 10.00 C ATOM 0 H PHE A 5 6.035 -3.268 1.692 1.00 10.00 H new ATOM 0 HA PHE A 5 7.527 -5.606 2.592 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.958 -4.795 0.175 1.00 10.00 H new ATOM 0 HB3 PHE A 5 8.057 -3.462 0.467 1.00 10.00 H new ATOM 0 HD1 PHE A 5 10.519 -3.906 0.881 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.670 -6.988 -0.140 1.00 10.00 H new ATOM 0 HE1 PHE A 5 12.389 -5.416 0.222 1.00 10.00 H new ATOM 0 HE2 PHE A 5 9.532 -8.436 -0.898 1.00 10.00 H new ATOM 0 HZ PHE A 5 11.883 -7.716 -0.576 1.00 10.00 H new ATOM 77 N LYS A 6 8.682 -2.449 2.900 1.00 10.00 N ATOM 78 CA LYS A 6 9.673 -1.620 3.623 1.00 10.00 C ATOM 79 C LYS A 6 9.658 -1.873 5.116 1.00 10.00 C ATOM 80 O LYS A 6 10.707 -1.856 5.735 1.00 10.00 O ATOM 81 CB LYS A 6 9.465 -0.123 3.333 1.00 10.00 C ATOM 82 CG LYS A 6 10.795 0.652 3.372 1.00 10.00 C ATOM 83 CD LYS A 6 10.815 1.818 2.369 1.00 10.00 C ATOM 84 CE LYS A 6 11.719 1.495 1.166 1.00 10.00 C ATOM 85 NZ LYS A 6 12.530 2.673 0.774 1.00 10.00 N ATOM 0 H LYS A 6 8.019 -1.899 2.354 1.00 10.00 H new ATOM 0 HA LYS A 6 10.654 -1.916 3.251 1.00 10.00 H new ATOM 0 HB2 LYS A 6 9.002 -0.002 2.354 1.00 10.00 H new ATOM 0 HB3 LYS A 6 8.776 0.298 4.066 1.00 10.00 H new ATOM 0 HG2 LYS A 6 10.960 1.037 4.378 1.00 10.00 H new ATOM 0 HG3 LYS A 6 11.617 -0.029 3.152 1.00 10.00 H new ATOM 0 HD2 LYS A 6 9.802 2.022 2.023 1.00 10.00 H new ATOM 0 HD3 LYS A 6 11.171 2.722 2.864 1.00 10.00 H new ATOM 0 HE2 LYS A 6 12.378 0.663 1.416 1.00 10.00 H new ATOM 0 HE3 LYS A 6 11.107 1.175 0.323 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 13.130 2.427 -0.039 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 11.899 3.458 0.514 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 13.131 2.962 1.572 1.00 10.00 H new ATOM 99 N GLU A 7 8.496 -2.204 5.659 1.00 10.00 N ATOM 100 CA GLU A 7 8.331 -2.649 7.027 1.00 10.00 C ATOM 101 C GLU A 7 8.822 -4.065 7.219 1.00 10.00 C ATOM 102 O GLU A 7 9.478 -4.318 8.216 1.00 10.00 O ATOM 103 CB GLU A 7 6.870 -2.540 7.489 1.00 10.00 C ATOM 104 CG GLU A 7 6.737 -1.497 8.600 1.00 10.00 C ATOM 105 CD GLU A 7 5.357 -1.596 9.259 1.00 10.00 C ATOM 106 OE1 GLU A 7 5.112 -2.625 9.927 1.00 10.00 O ATOM 107 OE2 GLU A 7 4.545 -0.667 9.042 1.00 10.00 O ATOM 0 H GLU A 7 7.618 -2.168 5.141 1.00 10.00 H new ATOM 0 HA GLU A 7 8.939 -1.985 7.641 1.00 10.00 H new ATOM 0 HB2 GLU A 7 6.235 -2.266 6.646 1.00 10.00 H new ATOM 0 HB3 GLU A 7 6.522 -3.509 7.848 1.00 10.00 H new ATOM 0 HG2 GLU A 7 7.516 -1.650 9.347 1.00 10.00 H new ATOM 0 HG3 GLU A 7 6.881 -0.498 8.189 1.00 10.00 H new ATOM 114 N CYS A 8 8.595 -4.971 6.272 1.00 10.00 N ATOM 115 CA CYS A 8 9.127 -6.319 6.356 1.00 10.00 C ATOM 116 C CYS A 8 10.628 -6.302 6.218 1.00 10.00 C ATOM 117 O CYS A 8 11.278 -6.945 6.994 1.00 10.00 O ATOM 118 CB CYS A 8 8.537 -7.193 5.259 1.00 10.00 C ATOM 119 SG CYS A 8 8.298 -8.898 5.806 1.00 10.00 S ATOM 0 H CYS A 8 8.042 -4.790 5.434 1.00 10.00 H new ATOM 0 HA CYS A 8 8.857 -6.728 7.330 1.00 10.00 H new ATOM 0 HB2 CYS A 8 7.581 -6.778 4.939 1.00 10.00 H new ATOM 0 HB3 CYS A 8 9.196 -7.180 4.391 1.00 10.00 H new ATOM 124 N TYR A 9 11.216 -5.556 5.299 1.00 10.00 N ATOM 125 CA TYR A 9 12.657 -5.425 5.112 1.00 10.00 C ATOM 126 C TYR A 9 13.344 -4.841 6.339 1.00 10.00 C ATOM 127 O TYR A 9 14.291 -5.436 6.838 1.00 10.00 O ATOM 128 CB TYR A 9 12.886 -4.521 3.906 1.00 10.00 C ATOM 129 CG TYR A 9 14.273 -4.616 3.341 1.00 10.00 C ATOM 130 CD1 TYR A 9 15.342 -3.904 3.921 1.00 10.00 C ATOM 131 CD2 TYR A 9 14.482 -5.394 2.193 1.00 10.00 C ATOM 132 CE1 TYR A 9 16.613 -3.950 3.325 1.00 10.00 C ATOM 133 CE2 TYR A 9 15.743 -5.418 1.598 1.00 10.00 C ATOM 134 CZ TYR A 9 16.815 -4.716 2.151 1.00 10.00 C ATOM 135 OH TYR A 9 18.008 -4.824 1.516 1.00 10.00 O ATOM 0 H TYR A 9 10.682 -4.999 4.632 1.00 10.00 H new ATOM 0 HA TYR A 9 13.088 -6.414 4.953 1.00 10.00 H new ATOM 0 HB2 TYR A 9 12.167 -4.778 3.128 1.00 10.00 H new ATOM 0 HB3 TYR A 9 12.689 -3.488 4.194 1.00 10.00 H new ATOM 0 HD1 TYR A 9 15.185 -3.326 4.819 1.00 10.00 H new ATOM 0 HD2 TYR A 9 13.672 -5.971 1.772 1.00 10.00 H new ATOM 0 HE1 TYR A 9 17.435 -3.402 3.761 1.00 10.00 H new ATOM 0 HE2 TYR A 9 15.893 -5.990 0.694 1.00 10.00 H new ATOM 0 HH TYR A 9 17.910 -5.403 0.732 1.00 10.00 H new ATOM 145 N ASP A 10 12.870 -3.692 6.828 1.00 10.00 N ATOM 146 CA ASP A 10 13.418 -3.010 8.014 1.00 10.00 C ATOM 147 C ASP A 10 13.324 -3.910 9.251 1.00 10.00 C ATOM 148 O ASP A 10 14.310 -4.211 9.932 1.00 10.00 O ATOM 149 CB ASP A 10 12.651 -1.693 8.255 1.00 10.00 C ATOM 150 CG ASP A 10 13.515 -0.669 8.987 1.00 10.00 C ATOM 151 OD1 ASP A 10 14.240 0.057 8.272 1.00 10.00 O ATOM 152 OD2 ASP A 10 13.502 -0.665 10.241 1.00 10.00 O ATOM 0 H ASP A 10 12.083 -3.198 6.408 1.00 10.00 H new ATOM 0 HA ASP A 10 14.470 -2.788 7.835 1.00 10.00 H new ATOM 0 HB2 ASP A 10 12.326 -1.280 7.300 1.00 10.00 H new ATOM 0 HB3 ASP A 10 11.752 -1.895 8.838 1.00 10.00 H new ATOM 157 N THR A 11 12.112 -4.405 9.496 1.00 10.00 N ATOM 158 CA THR A 11 11.782 -5.269 10.632 1.00 10.00 C ATOM 159 C THR A 11 12.489 -6.617 10.514 1.00 10.00 C ATOM 160 O THR A 11 13.109 -7.053 11.482 1.00 10.00 O ATOM 161 CB THR A 11 10.274 -5.493 10.758 1.00 10.00 C ATOM 162 OG1 THR A 11 9.628 -4.259 10.890 1.00 10.00 O ATOM 163 CG2 THR A 11 9.839 -6.286 11.976 1.00 10.00 C ATOM 0 H THR A 11 11.310 -4.212 8.895 1.00 10.00 H new ATOM 0 HA THR A 11 12.129 -4.757 11.530 1.00 10.00 H new ATOM 0 HB THR A 11 10.012 -6.051 9.859 1.00 10.00 H new ATOM 0 HG1 THR A 11 9.346 -3.941 10.007 1.00 10.00 H new ATOM 0 HG21 THR A 11 8.754 -6.390 11.974 1.00 10.00 H new ATOM 0 HG22 THR A 11 10.298 -7.274 11.950 1.00 10.00 H new ATOM 0 HG23 THR A 11 10.152 -5.764 12.881 1.00 10.00 H new ATOM 171 N CYS A 12 12.486 -7.242 9.332 1.00 10.00 N ATOM 172 CA CYS A 12 13.248 -8.457 9.058 1.00 10.00 C ATOM 173 C CYS A 12 14.711 -8.194 9.351 1.00 10.00 C ATOM 174 O CYS A 12 15.317 -8.957 10.086 1.00 10.00 O ATOM 175 CB CYS A 12 13.042 -8.972 7.626 1.00 10.00 C ATOM 176 SG CYS A 12 13.820 -10.567 7.265 1.00 10.00 S ATOM 0 H CYS A 12 11.947 -6.912 8.532 1.00 10.00 H new ATOM 0 HA CYS A 12 12.882 -9.250 9.710 1.00 10.00 H new ATOM 0 HB2 CYS A 12 11.972 -9.056 7.437 1.00 10.00 H new ATOM 0 HB3 CYS A 12 13.431 -8.229 6.930 1.00 10.00 H new ATOM 0 HG CYS A 12 15.033 -10.372 6.841 1.00 10.00 H new ATOM 181 N HIS A 13 15.266 -7.055 8.911 1.00 10.00 N ATOM 182 CA HIS A 13 16.634 -6.642 9.219 1.00 10.00 C ATOM 183 C HIS A 13 16.921 -6.588 10.705 1.00 10.00 C ATOM 184 O HIS A 13 18.040 -6.892 11.089 1.00 10.00 O ATOM 185 CB HIS A 13 16.964 -5.275 8.638 1.00 10.00 C ATOM 186 CG HIS A 13 18.411 -5.175 8.306 1.00 10.00 C ATOM 187 ND1 HIS A 13 19.349 -4.492 9.046 1.00 10.00 N ATOM 188 CD2 HIS A 13 18.988 -5.672 7.175 1.00 10.00 C ATOM 189 CE1 HIS A 13 20.493 -4.554 8.356 1.00 10.00 C ATOM 190 NE2 HIS A 13 20.299 -5.256 7.222 1.00 10.00 N ATOM 0 H HIS A 13 14.766 -6.388 8.323 1.00 10.00 H new ATOM 0 HA HIS A 13 17.258 -7.410 8.761 1.00 10.00 H new ATOM 0 HB2 HIS A 13 16.368 -5.103 7.742 1.00 10.00 H new ATOM 0 HB3 HIS A 13 16.696 -4.497 9.353 1.00 10.00 H new ATOM 0 HD2 HIS A 13 18.517 -6.266 6.406 1.00 10.00 H new ATOM 0 HE1 HIS A 13 21.429 -4.110 8.661 1.00 10.00 H new ATOM 0 HE2 HIS A 13 21.008 -5.448 6.514 1.00 10.00 H new ATOM 199 N LYS A 14 15.964 -6.173 11.531 1.00 10.00 N ATOM 200 CA LYS A 14 16.063 -6.246 12.994 1.00 10.00 C ATOM 201 C LYS A 14 16.384 -7.652 13.493 1.00 10.00 C ATOM 202 O LYS A 14 17.490 -7.861 13.977 1.00 10.00 O ATOM 203 CB LYS A 14 14.778 -5.701 13.639 1.00 10.00 C ATOM 204 CG LYS A 14 15.117 -4.590 14.615 1.00 10.00 C ATOM 205 CD LYS A 14 15.311 -3.265 13.849 1.00 10.00 C ATOM 206 CE LYS A 14 14.142 -2.307 14.089 1.00 10.00 C ATOM 207 NZ LYS A 14 14.085 -1.902 15.518 1.00 10.00 N ATOM 0 H LYS A 14 15.086 -5.771 11.203 1.00 10.00 H new ATOM 0 HA LYS A 14 16.902 -5.620 13.297 1.00 10.00 H new ATOM 0 HB2 LYS A 14 14.105 -5.326 12.868 1.00 10.00 H new ATOM 0 HB3 LYS A 14 14.253 -6.503 14.157 1.00 10.00 H new ATOM 0 HG2 LYS A 14 14.319 -4.483 15.350 1.00 10.00 H new ATOM 0 HG3 LYS A 14 16.025 -4.840 15.164 1.00 10.00 H new ATOM 0 HD2 LYS A 14 16.241 -2.793 14.165 1.00 10.00 H new ATOM 0 HD3 LYS A 14 15.403 -3.469 12.782 1.00 10.00 H new ATOM 0 HE2 LYS A 14 14.252 -1.424 13.459 1.00 10.00 H new ATOM 0 HE3 LYS A 14 13.206 -2.787 13.804 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 13.637 -0.966 15.596 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 13.528 -2.598 16.054 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 15.049 -1.858 15.905 1.00 10.00 H new ATOM 221 N GLU A 15 15.474 -8.603 13.301 1.00 10.00 N ATOM 222 CA GLU A 15 15.708 -10.028 13.616 1.00 10.00 C ATOM 223 C GLU A 15 16.809 -10.668 12.743 1.00 10.00 C ATOM 224 O GLU A 15 17.288 -11.768 12.987 1.00 10.00 O ATOM 225 CB GLU A 15 14.393 -10.801 13.451 1.00 10.00 C ATOM 226 CG GLU A 15 14.454 -12.152 14.191 1.00 10.00 C ATOM 227 CD GLU A 15 13.107 -12.533 14.826 1.00 10.00 C ATOM 228 OE1 GLU A 15 12.582 -11.700 15.604 1.00 10.00 O ATOM 229 OE2 GLU A 15 12.607 -13.642 14.527 1.00 10.00 O ATOM 0 H GLU A 15 14.546 -8.416 12.921 1.00 10.00 H new ATOM 0 HA GLU A 15 16.060 -10.081 14.646 1.00 10.00 H new ATOM 0 HB2 GLU A 15 13.566 -10.206 13.838 1.00 10.00 H new ATOM 0 HB3 GLU A 15 14.196 -10.970 12.392 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.757 -12.932 13.493 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.218 -12.104 14.967 1.00 10.00 H new ATOM 236 N CYS A 16 17.259 -9.974 11.700 1.00 10.00 N ATOM 237 CA CYS A 16 18.341 -10.420 10.844 1.00 10.00 C ATOM 238 C CYS A 16 19.698 -10.067 11.428 1.00 10.00 C ATOM 239 O CYS A 16 20.529 -10.931 11.640 1.00 10.00 O ATOM 240 CB CYS A 16 18.247 -9.822 9.453 1.00 10.00 C ATOM 241 SG CYS A 16 19.303 -10.700 8.274 1.00 10.00 S ATOM 0 H CYS A 16 16.871 -9.071 11.426 1.00 10.00 H new ATOM 0 HA CYS A 16 18.242 -11.503 10.777 1.00 10.00 H new ATOM 0 HB2 CYS A 16 17.213 -9.857 9.111 1.00 10.00 H new ATOM 0 HB3 CYS A 16 18.536 -8.772 9.488 1.00 10.00 H new ATOM 246 N SER A 17 19.980 -8.781 11.641 1.00 10.00 N ATOM 247 CA SER A 17 21.180 -8.288 12.324 1.00 10.00 C ATOM 248 C SER A 17 21.366 -8.916 13.707 1.00 10.00 C ATOM 249 O SER A 17 22.508 -8.993 14.137 1.00 10.00 O ATOM 250 CB SER A 17 21.104 -6.768 12.516 1.00 10.00 C ATOM 251 OG SER A 17 22.225 -6.093 11.980 1.00 10.00 O ATOM 0 H SER A 17 19.362 -8.030 11.334 1.00 10.00 H new ATOM 0 HA SER A 17 22.022 -8.563 11.689 1.00 10.00 H new ATOM 0 HB2 SER A 17 20.198 -6.391 12.042 1.00 10.00 H new ATOM 0 HB3 SER A 17 21.025 -6.544 13.580 1.00 10.00 H new ATOM 0 HG SER A 17 22.127 -5.129 12.126 1.00 10.00 H new ATOM 257 N ASP A 18 20.296 -9.400 14.359 1.00 10.00 N ATOM 258 CA ASP A 18 20.339 -10.257 15.567 1.00 10.00 C ATOM 259 C ASP A 18 21.266 -11.461 15.390 1.00 10.00 C ATOM 260 O ASP A 18 22.058 -11.772 16.277 1.00 10.00 O ATOM 261 CB ASP A 18 18.923 -10.740 15.920 1.00 10.00 C ATOM 262 CG ASP A 18 18.942 -11.975 16.841 1.00 10.00 C ATOM 263 OD1 ASP A 18 19.361 -11.814 18.007 1.00 10.00 O ATOM 264 OD2 ASP A 18 18.606 -13.077 16.348 1.00 10.00 O ATOM 0 H ASP A 18 19.343 -9.202 14.054 1.00 10.00 H new ATOM 0 HA ASP A 18 20.738 -9.651 16.380 1.00 10.00 H new ATOM 0 HB2 ASP A 18 18.377 -9.933 16.409 1.00 10.00 H new ATOM 0 HB3 ASP A 18 18.384 -10.981 15.004 1.00 10.00 H new ATOM 269 N LYS A 19 21.302 -12.066 14.193 1.00 10.00 N ATOM 270 CA LYS A 19 22.239 -13.135 13.878 1.00 10.00 C ATOM 271 C LYS A 19 23.708 -12.736 14.020 1.00 10.00 C ATOM 272 O LYS A 19 24.579 -13.597 13.906 1.00 10.00 O ATOM 273 CB LYS A 19 21.936 -13.676 12.472 1.00 10.00 C ATOM 274 CG LYS A 19 21.202 -15.016 12.500 1.00 10.00 C ATOM 275 CD LYS A 19 22.088 -16.117 11.921 1.00 10.00 C ATOM 276 CE LYS A 19 21.229 -17.198 11.270 1.00 10.00 C ATOM 277 NZ LYS A 19 21.057 -18.358 12.172 1.00 10.00 N ATOM 0 H LYS A 19 20.680 -11.822 13.422 1.00 10.00 H new ATOM 0 HA LYS A 19 22.092 -13.921 14.619 1.00 10.00 H new ATOM 0 HB2 LYS A 19 21.333 -12.948 11.929 1.00 10.00 H new ATOM 0 HB3 LYS A 19 22.870 -13.790 11.922 1.00 10.00 H new ATOM 0 HG2 LYS A 19 20.924 -15.265 13.524 1.00 10.00 H new ATOM 0 HG3 LYS A 19 20.278 -14.944 11.927 1.00 10.00 H new ATOM 0 HD2 LYS A 19 22.772 -15.694 11.185 1.00 10.00 H new ATOM 0 HD3 LYS A 19 22.699 -16.554 12.710 1.00 10.00 H new ATOM 0 HE2 LYS A 19 20.253 -16.786 11.013 1.00 10.00 H new ATOM 0 HE3 LYS A 19 21.693 -17.523 10.339 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 20.469 -19.077 11.704 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 21.988 -18.764 12.397 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 20.593 -18.049 13.050 1.00 10.00 H new ATOM 291 N GLY A 20 23.970 -11.440 14.183 1.00 10.00 N ATOM 292 CA GLY A 20 25.280 -10.823 14.323 1.00 10.00 C ATOM 293 C GLY A 20 25.962 -10.654 12.968 1.00 10.00 C ATOM 294 O GLY A 20 27.172 -10.459 12.893 1.00 10.00 O ATOM 0 H GLY A 20 23.219 -10.750 14.223 1.00 10.00 H new ATOM 0 HA2 GLY A 20 25.177 -9.850 14.804 1.00 10.00 H new ATOM 0 HA3 GLY A 20 25.905 -11.435 14.973 1.00 10.00 H new ATOM 298 N ASN A 21 25.198 -10.772 11.879 1.00 10.00 N ATOM 299 CA ASN A 21 25.694 -10.577 10.530 1.00 10.00 C ATOM 300 C ASN A 21 25.856 -9.094 10.183 1.00 10.00 C ATOM 301 O ASN A 21 25.415 -8.188 10.890 1.00 10.00 O ATOM 302 CB ASN A 21 24.777 -11.312 9.548 1.00 10.00 C ATOM 303 CG ASN A 21 25.376 -12.625 9.096 1.00 10.00 C ATOM 304 OD1 ASN A 21 26.518 -12.726 8.689 1.00 10.00 O ATOM 305 ND2 ASN A 21 24.581 -13.656 9.052 1.00 10.00 N ATOM 0 H ASN A 21 24.207 -11.009 11.919 1.00 10.00 H new ATOM 0 HA ASN A 21 26.695 -11.001 10.455 1.00 10.00 H new ATOM 0 HB2 ASN A 21 23.812 -11.496 10.020 1.00 10.00 H new ATOM 0 HB3 ASN A 21 24.592 -10.679 8.680 1.00 10.00 H new ATOM 0 HD21 ASN A 21 24.917 -14.543 8.677 1.00 10.00 H new ATOM 0 HD22 ASN A 21 23.623 -13.576 9.392 1.00 10.00 H new ATOM 312 N GLY A 22 26.406 -8.844 8.999 1.00 10.00 N ATOM 313 CA GLY A 22 26.501 -7.488 8.472 1.00 10.00 C ATOM 314 C GLY A 22 25.176 -7.012 7.920 1.00 10.00 C ATOM 315 O GLY A 22 24.455 -7.788 7.294 1.00 10.00 O ATOM 0 H GLY A 22 26.792 -9.563 8.387 1.00 10.00 H new ATOM 0 HA2 GLY A 22 26.831 -6.812 9.261 1.00 10.00 H new ATOM 0 HA3 GLY A 22 27.256 -7.454 7.687 1.00 10.00 H new ATOM 319 N PHE A 23 24.915 -5.710 8.078 1.00 10.00 N ATOM 320 CA PHE A 23 23.759 -5.020 7.527 1.00 10.00 C ATOM 321 C PHE A 23 23.561 -5.398 6.070 1.00 10.00 C ATOM 322 O PHE A 23 22.525 -5.952 5.769 1.00 10.00 O ATOM 323 CB PHE A 23 23.880 -3.499 7.736 1.00 10.00 C ATOM 324 CG PHE A 23 24.832 -2.820 6.769 1.00 10.00 C ATOM 325 CD1 PHE A 23 26.220 -3.040 6.880 1.00 10.00 C ATOM 326 CD2 PHE A 23 24.330 -2.110 5.656 1.00 10.00 C ATOM 327 CE1 PHE A 23 27.094 -2.518 5.912 1.00 10.00 C ATOM 328 CE2 PHE A 23 25.198 -1.596 4.687 1.00 10.00 C ATOM 329 CZ PHE A 23 26.585 -1.776 4.827 1.00 10.00 C ATOM 0 H PHE A 23 25.527 -5.093 8.612 1.00 10.00 H new ATOM 0 HA PHE A 23 22.865 -5.338 8.063 1.00 10.00 H new ATOM 0 HB2 PHE A 23 22.893 -3.048 7.635 1.00 10.00 H new ATOM 0 HB3 PHE A 23 24.215 -3.308 8.755 1.00 10.00 H new ATOM 0 HD1 PHE A 23 26.612 -3.610 7.710 1.00 10.00 H new ATOM 0 HD2 PHE A 23 23.265 -1.962 5.552 1.00 10.00 H new ATOM 0 HE1 PHE A 23 28.157 -2.685 5.999 1.00 10.00 H new ATOM 0 HE2 PHE A 23 24.804 -1.063 3.834 1.00 10.00 H new ATOM 0 HZ PHE A 23 27.261 -1.346 4.103 1.00 10.00 H new ATOM 339 N THR A 24 24.589 -5.280 5.235 1.00 10.00 N ATOM 340 CA THR A 24 24.531 -5.521 3.788 1.00 10.00 C ATOM 341 C THR A 24 24.030 -6.921 3.463 1.00 10.00 C ATOM 342 O THR A 24 23.047 -7.104 2.753 1.00 10.00 O ATOM 343 CB THR A 24 25.922 -5.281 3.172 1.00 10.00 C ATOM 344 OG1 THR A 24 25.988 -3.991 2.645 1.00 10.00 O ATOM 345 CG2 THR A 24 26.298 -6.224 2.028 1.00 10.00 C ATOM 0 H THR A 24 25.518 -5.005 5.553 1.00 10.00 H new ATOM 0 HA THR A 24 23.816 -4.822 3.354 1.00 10.00 H new ATOM 0 HB THR A 24 26.614 -5.454 3.996 1.00 10.00 H new ATOM 0 HG1 THR A 24 26.029 -3.340 3.377 1.00 10.00 H new ATOM 0 HG21 THR A 24 27.294 -5.974 1.663 1.00 10.00 H new ATOM 0 HG22 THR A 24 26.291 -7.253 2.387 1.00 10.00 H new ATOM 0 HG23 THR A 24 25.577 -6.118 1.217 1.00 10.00 H new ATOM 353 N PHE A 25 24.721 -7.937 3.982 1.00 10.00 N ATOM 354 CA PHE A 25 24.334 -9.326 3.808 1.00 10.00 C ATOM 355 C PHE A 25 22.910 -9.541 4.286 1.00 10.00 C ATOM 356 O PHE A 25 22.096 -10.064 3.538 1.00 10.00 O ATOM 357 CB PHE A 25 25.304 -10.202 4.590 1.00 10.00 C ATOM 358 CG PHE A 25 24.814 -11.627 4.743 1.00 10.00 C ATOM 359 CD1 PHE A 25 24.951 -12.541 3.681 1.00 10.00 C ATOM 360 CD2 PHE A 25 24.142 -12.014 5.922 1.00 10.00 C ATOM 361 CE1 PHE A 25 24.492 -13.860 3.829 1.00 10.00 C ATOM 362 CE2 PHE A 25 23.655 -13.323 6.055 1.00 10.00 C ATOM 363 CZ PHE A 25 23.864 -14.255 5.026 1.00 10.00 C ATOM 0 H PHE A 25 25.568 -7.812 4.537 1.00 10.00 H new ATOM 0 HA PHE A 25 24.373 -9.593 2.752 1.00 10.00 H new ATOM 0 HB2 PHE A 25 26.270 -10.207 4.085 1.00 10.00 H new ATOM 0 HB3 PHE A 25 25.463 -9.769 5.578 1.00 10.00 H new ATOM 0 HD1 PHE A 25 25.408 -12.228 2.754 1.00 10.00 H new ATOM 0 HD2 PHE A 25 24.003 -11.302 6.722 1.00 10.00 H new ATOM 0 HE1 PHE A 25 24.620 -14.571 3.026 1.00 10.00 H new ATOM 0 HE2 PHE A 25 23.120 -13.613 6.947 1.00 10.00 H new ATOM 0 HZ PHE A 25 23.542 -15.278 5.153 1.00 10.00 H new ATOM 373 N CYS A 26 22.602 -9.089 5.501 1.00 10.00 N ATOM 374 CA CYS A 26 21.268 -9.128 6.030 1.00 10.00 C ATOM 375 C CYS A 26 20.262 -8.370 5.179 1.00 10.00 C ATOM 376 O CYS A 26 19.130 -8.794 5.147 1.00 10.00 O ATOM 377 CB CYS A 26 21.254 -8.589 7.457 1.00 10.00 C ATOM 378 SG CYS A 26 21.166 -9.945 8.630 1.00 10.00 S ATOM 0 H CYS A 26 23.287 -8.685 6.139 1.00 10.00 H new ATOM 0 HA CYS A 26 20.961 -10.174 6.022 1.00 10.00 H new ATOM 0 HB2 CYS A 26 22.152 -7.998 7.639 1.00 10.00 H new ATOM 0 HB3 CYS A 26 20.401 -7.924 7.594 1.00 10.00 H new ATOM 383 N GLU A 27 20.642 -7.286 4.510 1.00 10.00 N ATOM 384 CA GLU A 27 19.852 -6.467 3.597 1.00 10.00 C ATOM 385 C GLU A 27 19.498 -7.292 2.385 1.00 10.00 C ATOM 386 O GLU A 27 18.339 -7.651 2.243 1.00 10.00 O ATOM 387 CB GLU A 27 20.611 -5.171 3.205 1.00 10.00 C ATOM 388 CG GLU A 27 19.933 -3.920 3.760 1.00 10.00 C ATOM 389 CD GLU A 27 20.912 -2.951 4.394 1.00 10.00 C ATOM 390 OE1 GLU A 27 21.260 -3.222 5.572 1.00 10.00 O ATOM 391 OE2 GLU A 27 21.312 -1.973 3.729 1.00 10.00 O ATOM 0 H GLU A 27 21.593 -6.927 4.601 1.00 10.00 H new ATOM 0 HA GLU A 27 18.934 -6.152 4.093 1.00 10.00 H new ATOM 0 HB2 GLU A 27 21.634 -5.224 3.577 1.00 10.00 H new ATOM 0 HB3 GLU A 27 20.670 -5.100 2.119 1.00 10.00 H new ATOM 0 HG2 GLU A 27 19.399 -3.415 2.955 1.00 10.00 H new ATOM 0 HG3 GLU A 27 19.189 -4.214 4.501 1.00 10.00 H new ATOM 398 N MET A 28 20.480 -7.677 1.569 1.00 10.00 N ATOM 399 CA MET A 28 20.249 -8.521 0.387 1.00 10.00 C ATOM 400 C MET A 28 19.506 -9.818 0.727 1.00 10.00 C ATOM 401 O MET A 28 18.787 -10.375 -0.101 1.00 10.00 O ATOM 402 CB MET A 28 21.602 -8.878 -0.239 1.00 10.00 C ATOM 403 CG MET A 28 21.861 -8.091 -1.521 1.00 10.00 C ATOM 404 SD MET A 28 23.609 -8.101 -1.998 1.00 10.00 S ATOM 405 CE MET A 28 23.747 -9.801 -2.607 1.00 10.00 C ATOM 0 H MET A 28 21.457 -7.416 1.705 1.00 10.00 H new ATOM 0 HA MET A 28 19.626 -7.954 -0.305 1.00 10.00 H new ATOM 0 HB2 MET A 28 22.398 -8.677 0.478 1.00 10.00 H new ATOM 0 HB3 MET A 28 21.631 -9.946 -0.456 1.00 10.00 H new ATOM 0 HG2 MET A 28 21.264 -8.513 -2.330 1.00 10.00 H new ATOM 0 HG3 MET A 28 21.530 -7.061 -1.385 1.00 10.00 H new ATOM 0 HE1 MET A 28 24.767 -9.985 -2.945 1.00 10.00 H new ATOM 0 HE2 MET A 28 23.500 -10.496 -1.805 1.00 10.00 H new ATOM 0 HE3 MET A 28 23.057 -9.947 -3.438 1.00 10.00 H new ATOM 415 N LYS A 29 19.701 -10.322 1.951 1.00 10.00 N ATOM 416 CA LYS A 29 19.029 -11.516 2.435 1.00 10.00 C ATOM 417 C LYS A 29 17.591 -11.251 2.816 1.00 10.00 C ATOM 418 O LYS A 29 16.741 -11.911 2.248 1.00 10.00 O ATOM 419 CB LYS A 29 19.793 -12.150 3.592 1.00 10.00 C ATOM 420 CG LYS A 29 19.449 -13.639 3.681 1.00 10.00 C ATOM 421 CD LYS A 29 18.315 -13.908 4.680 1.00 10.00 C ATOM 422 CE LYS A 29 17.551 -15.174 4.298 1.00 10.00 C ATOM 423 NZ LYS A 29 16.279 -15.302 5.070 1.00 10.00 N ATOM 0 H LYS A 29 20.335 -9.904 2.632 1.00 10.00 H new ATOM 0 HA LYS A 29 19.014 -12.225 1.608 1.00 10.00 H new ATOM 0 HB2 LYS A 29 20.866 -12.023 3.446 1.00 10.00 H new ATOM 0 HB3 LYS A 29 19.537 -11.651 4.527 1.00 10.00 H new ATOM 0 HG2 LYS A 29 19.158 -14.004 2.696 1.00 10.00 H new ATOM 0 HG3 LYS A 29 20.335 -14.199 3.979 1.00 10.00 H new ATOM 0 HD2 LYS A 29 18.725 -14.013 5.684 1.00 10.00 H new ATOM 0 HD3 LYS A 29 17.633 -13.058 4.702 1.00 10.00 H new ATOM 0 HE2 LYS A 29 17.330 -15.158 3.231 1.00 10.00 H new ATOM 0 HE3 LYS A 29 18.178 -16.047 4.481 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 15.540 -15.704 4.458 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 16.430 -15.928 5.887 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 15.979 -14.364 5.403 1.00 10.00 H new ATOM 437 N CYS A 30 17.332 -10.356 3.768 1.00 10.00 N ATOM 438 CA CYS A 30 16.015 -9.825 4.135 1.00 10.00 C ATOM 439 C CYS A 30 15.181 -9.389 2.934 1.00 10.00 C ATOM 440 O CYS A 30 13.958 -9.456 2.987 1.00 10.00 O ATOM 441 CB CYS A 30 16.190 -8.607 5.028 1.00 10.00 C ATOM 442 SG CYS A 30 16.602 -9.081 6.707 1.00 10.00 S ATOM 0 H CYS A 30 18.078 -9.957 4.339 1.00 10.00 H new ATOM 0 HA CYS A 30 15.492 -10.638 4.639 1.00 10.00 H new ATOM 0 HB2 CYS A 30 16.976 -7.969 4.625 1.00 10.00 H new ATOM 0 HB3 CYS A 30 15.272 -8.020 5.029 1.00 10.00 H new ATOM 0 HG CYS A 30 17.836 -9.489 6.753 1.00 10.00 H new ATOM 447 N ASP A 31 15.853 -8.971 1.859 1.00 10.00 N ATOM 448 CA ASP A 31 15.257 -8.665 0.564 1.00 10.00 C ATOM 449 C ASP A 31 14.548 -9.885 -0.011 1.00 10.00 C ATOM 450 O ASP A 31 13.336 -9.910 -0.163 1.00 10.00 O ATOM 451 CB ASP A 31 16.353 -8.192 -0.420 1.00 10.00 C ATOM 452 CG ASP A 31 15.838 -7.215 -1.472 1.00 10.00 C ATOM 453 OD1 ASP A 31 14.654 -6.823 -1.407 1.00 10.00 O ATOM 454 OD2 ASP A 31 16.683 -6.810 -2.298 1.00 10.00 O ATOM 0 H ASP A 31 16.863 -8.832 1.871 1.00 10.00 H new ATOM 0 HA ASP A 31 14.523 -7.872 0.705 1.00 10.00 H new ATOM 0 HB2 ASP A 31 17.157 -7.718 0.143 1.00 10.00 H new ATOM 0 HB3 ASP A 31 16.782 -9.060 -0.920 1.00 10.00 H new ATOM 459 N THR A 32 15.319 -10.939 -0.284 1.00 10.00 N ATOM 460 CA THR A 32 14.789 -12.215 -0.778 1.00 10.00 C ATOM 461 C THR A 32 14.014 -12.975 0.314 1.00 10.00 C ATOM 462 O THR A 32 13.194 -13.828 0.009 1.00 10.00 O ATOM 463 CB THR A 32 15.941 -13.065 -1.348 1.00 10.00 C ATOM 464 OG1 THR A 32 16.307 -12.630 -2.637 1.00 10.00 O ATOM 465 CG2 THR A 32 15.651 -14.561 -1.435 1.00 10.00 C ATOM 0 H THR A 32 16.332 -10.934 -0.169 1.00 10.00 H new ATOM 0 HA THR A 32 14.075 -12.008 -1.575 1.00 10.00 H new ATOM 0 HB THR A 32 16.749 -12.922 -0.630 1.00 10.00 H new ATOM 0 HG1 THR A 32 17.041 -13.186 -2.974 1.00 10.00 H new ATOM 0 HG21 THR A 32 16.518 -15.076 -1.847 1.00 10.00 H new ATOM 0 HG22 THR A 32 15.438 -14.949 -0.439 1.00 10.00 H new ATOM 0 HG23 THR A 32 14.789 -14.728 -2.081 1.00 10.00 H new ATOM 473 N ASP A 33 14.244 -12.711 1.599 1.00 10.00 N ATOM 474 CA ASP A 33 13.493 -13.293 2.712 1.00 10.00 C ATOM 475 C ASP A 33 11.994 -13.021 2.573 1.00 10.00 C ATOM 476 O ASP A 33 11.210 -13.916 2.246 1.00 10.00 O ATOM 477 CB ASP A 33 14.024 -12.732 4.032 1.00 10.00 C ATOM 478 CG ASP A 33 13.267 -13.265 5.233 1.00 10.00 C ATOM 479 OD1 ASP A 33 12.170 -12.753 5.533 1.00 10.00 O ATOM 480 OD2 ASP A 33 13.866 -14.200 5.823 1.00 10.00 O ATOM 0 H ASP A 33 14.977 -12.070 1.904 1.00 10.00 H new ATOM 0 HA ASP A 33 13.630 -14.374 2.699 1.00 10.00 H new ATOM 0 HB2 ASP A 33 15.080 -12.982 4.131 1.00 10.00 H new ATOM 0 HB3 ASP A 33 13.954 -11.644 4.016 1.00 10.00 H new ATOM 485 N CYS A 34 11.606 -11.762 2.777 1.00 10.00 N ATOM 486 CA CYS A 34 10.219 -11.329 2.707 1.00 10.00 C ATOM 487 C CYS A 34 9.826 -10.996 1.265 1.00 10.00 C ATOM 488 O CYS A 34 9.197 -9.982 0.975 1.00 10.00 O ATOM 489 CB CYS A 34 9.987 -10.156 3.661 1.00 10.00 C ATOM 490 SG CYS A 34 8.235 -9.956 4.082 1.00 10.00 S ATOM 0 H CYS A 34 12.257 -11.009 2.998 1.00 10.00 H new ATOM 0 HA CYS A 34 9.571 -12.145 3.028 1.00 10.00 H new ATOM 0 HB2 CYS A 34 10.563 -10.312 4.573 1.00 10.00 H new ATOM 0 HB3 CYS A 34 10.357 -9.238 3.203 1.00 10.00 H new