USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 7 CYS SG : rot -172:sc= -0.39 USER MOD Set 1.2: A 10 CYS SG : rot -80:sc= -0.175 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.889 K(o=-0.27,f=-4.5!) USER MOD Set 1.4: A 21 CYS SG : rot 168:sc= 0.9 USER MOD Set 1.5: A 24 CYS SG : rot 140:sc= 0.283 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.531 K(o=-0.53,f=-1.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc=-0.00968 (180deg=-0.135) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.045 -2.791 -4.119 1.00 -0.73 N ATOM 50 CA GLU A 3 5.158 -2.664 -5.051 1.00 0.36 C ATOM 51 C GLU A 3 4.724 -1.813 -6.226 1.00 0.57 C ATOM 52 O GLU A 3 4.651 -2.287 -7.349 1.00 -0.57 O ATOM 53 CB GLU A 3 5.682 -4.085 -5.414 1.00 0.00 C ATOM 54 CG GLU A 3 7.174 -4.133 -5.835 1.00 -0.11 C ATOM 55 CD GLU A 3 7.945 -5.214 -5.136 1.00 0.91 C ATOM 56 OE1 GLU A 3 7.864 -6.386 -5.592 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.646 -4.887 -4.140 1.00 -0.90 O ATOM 0 HA GLU A 3 6.008 -2.143 -4.611 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.539 -4.741 -4.556 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.075 -4.485 -6.226 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.237 -4.287 -6.912 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.637 -3.169 -5.623 1.00 -0.11 H new ATOM 64 N ASP A 4 4.436 -0.518 -5.966 1.00 -0.73 N ATOM 65 CA ASP A 4 3.965 0.374 -7.022 1.00 0.36 C ATOM 66 C ASP A 4 4.407 1.786 -6.725 1.00 0.57 C ATOM 67 O ASP A 4 5.043 1.990 -5.704 1.00 -0.57 O ATOM 68 CB ASP A 4 2.427 0.235 -7.152 1.00 -0.11 C ATOM 69 CG ASP A 4 1.780 0.354 -5.800 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.899 1.453 -5.193 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.163 -0.643 -5.328 1.00 -0.90 O ATOM 0 H ASP A 4 4.523 -0.083 -5.047 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.399 0.103 -7.985 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.040 1.006 -7.818 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.178 -0.727 -7.599 1.00 -0.11 H new ATOM 76 N TRP A 5 4.107 2.757 -7.614 1.00 -0.73 N ATOM 77 CA TRP A 5 4.452 4.151 -7.368 1.00 0.36 C ATOM 78 C TRP A 5 3.388 5.048 -7.950 1.00 0.57 C ATOM 79 O TRP A 5 2.611 4.561 -8.756 1.00 -0.57 O ATOM 80 CB TRP A 5 5.811 4.469 -8.026 1.00 0.18 C ATOM 81 CG TRP A 5 5.826 3.971 -9.444 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.253 2.766 -9.842 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.388 4.698 -10.682 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.154 2.656 -11.142 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.666 3.790 -11.687 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.843 5.955 -10.939 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.455 4.101 -13.025 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.622 6.265 -12.281 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.945 5.371 -13.305 1.00 -0.15 C ATOM 0 H TRP A 5 3.629 2.591 -8.500 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.519 4.322 -6.294 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.990 5.544 -8.008 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.617 4.002 -7.459 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.626 1.995 -9.184 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.411 1.824 -11.673 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.606 6.648 -10.146 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.675 3.394 -13.811 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.190 7.222 -12.535 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.798 5.668 -14.333 1.00 -0.15 H new ATOM 100 N LEU A 6 3.354 6.338 -7.536 1.00 -0.73 N ATOM 101 CA LEU A 6 2.327 7.262 -8.008 1.00 0.36 C ATOM 102 C LEU A 6 2.952 8.239 -8.969 1.00 0.57 C ATOM 103 O LEU A 6 3.930 8.870 -8.601 1.00 -0.57 O ATOM 104 CB LEU A 6 1.741 8.090 -6.838 1.00 0.00 C ATOM 105 CG LEU A 6 1.094 7.172 -5.763 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.893 7.184 -4.436 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.381 7.568 -5.500 1.00 0.00 C ATOM 0 H LEU A 6 4.023 6.746 -6.884 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.538 6.675 -8.478 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.530 8.687 -6.382 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.995 8.787 -7.221 1.00 0.00 H new ATOM 0 HG LEU A 6 1.118 6.158 -6.161 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.407 6.530 -3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.908 6.831 -4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.927 8.199 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.806 6.908 -4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.424 8.599 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.953 7.477 -6.424 1.00 0.00 H new ATOM 119 N CYS A 7 2.427 8.373 -10.202 1.00 -0.73 N ATOM 120 CA CYS A 7 3.050 9.293 -11.144 1.00 0.36 C ATOM 121 C CYS A 7 3.117 10.703 -10.614 1.00 0.57 C ATOM 122 O CYS A 7 2.267 11.079 -9.825 1.00 -0.57 O ATOM 123 CB CYS A 7 2.252 9.247 -12.472 1.00 0.05 C ATOM 124 SG CYS A 7 3.016 10.212 -13.801 1.00 -1.05 S ATOM 0 H CYS A 7 1.608 7.875 -10.550 1.00 -0.73 H new ATOM 0 HA CYS A 7 4.081 8.979 -11.306 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.156 8.210 -12.794 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.243 9.620 -12.295 1.00 0.05 H new ATOM 0 HG CYS A 7 2.211 10.259 -14.821 1.00 -1.05 H new ATOM 129 N ASN A 8 4.118 11.499 -11.060 1.00 -0.73 N ATOM 130 CA ASN A 8 4.250 12.877 -10.589 1.00 0.36 C ATOM 131 C ASN A 8 3.570 13.841 -11.541 1.00 0.57 C ATOM 132 O ASN A 8 3.939 15.003 -11.581 1.00 -0.57 O ATOM 133 CB ASN A 8 5.755 13.215 -10.384 1.00 0.06 C ATOM 134 CG ASN A 8 6.029 13.632 -8.963 1.00 0.57 C ATOM 135 OD1 ASN A 8 6.572 12.850 -8.201 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.660 14.866 -8.571 1.00 -0.80 N ATOM 0 H ASN A 8 4.828 11.208 -11.732 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.747 12.982 -9.628 1.00 0.36 H new ATOM 0 HB2 ASN A 8 6.363 12.346 -10.635 1.00 0.06 H new ATOM 0 HB3 ASN A 8 6.047 14.015 -11.064 1.00 0.06 H new ATOM 0 HD21 ASN A 8 5.833 15.170 -7.613 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 5.208 15.497 -9.232 1.00 -0.80 H new ATOM 143 N LYS A 9 2.567 13.369 -12.314 1.00 -0.73 N ATOM 144 CA LYS A 9 1.908 14.199 -13.318 1.00 0.36 C ATOM 145 C LYS A 9 0.417 13.956 -13.264 1.00 0.57 C ATOM 146 O LYS A 9 -0.327 14.913 -13.122 1.00 -0.57 O ATOM 147 CB LYS A 9 2.530 13.855 -14.700 1.00 0.00 C ATOM 148 CG LYS A 9 2.743 15.089 -15.615 1.00 0.00 C ATOM 149 CD LYS A 9 1.445 15.489 -16.358 1.00 0.00 C ATOM 150 CE LYS A 9 1.681 16.743 -17.240 1.00 0.50 C ATOM 151 NZ LYS A 9 0.401 17.372 -17.631 1.00 -0.85 N ATOM 0 H LYS A 9 2.204 12.418 -12.254 1.00 -0.73 H new ATOM 0 HA LYS A 9 2.059 15.262 -13.133 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.489 13.361 -14.544 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.883 13.142 -15.212 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.091 15.930 -15.015 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.525 14.871 -16.342 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.106 14.660 -16.979 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.654 15.690 -15.636 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.292 17.463 -16.696 1.00 0.50 H new ATOM 0 HE3 LYS A 9 2.239 16.462 -18.133 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 0.591 18.208 -18.220 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 -0.170 16.691 -18.170 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 -0.119 17.661 -16.778 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.037 12.689 -13.356 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.449 12.385 -13.155 1.00 0.36 C ATOM 167 C CYS A 10 -1.722 11.656 -11.851 1.00 0.57 C ATOM 168 O CYS A 10 -2.878 11.354 -11.598 1.00 -0.57 O ATOM 169 CB CYS A 10 -1.896 11.527 -14.352 1.00 0.05 C ATOM 170 SG CYS A 10 -0.976 9.989 -14.319 1.00 -1.05 S ATOM 0 H CYS A 10 0.549 11.881 -13.565 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.009 13.318 -13.091 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -2.967 11.330 -14.299 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.716 12.057 -15.287 1.00 0.05 H new ATOM 0 HG CYS A 10 0.209 10.181 -14.818 1.00 -1.05 H new ATOM 175 N CYS A 11 -0.716 11.354 -10.996 1.00 -0.73 N ATOM 176 CA CYS A 11 -0.990 10.671 -9.731 1.00 0.36 C ATOM 177 C CYS A 11 -1.540 9.271 -9.902 1.00 0.57 C ATOM 178 O CYS A 11 -2.101 8.724 -8.964 1.00 -0.57 O ATOM 179 CB CYS A 11 -1.905 11.568 -8.862 1.00 0.23 C ATOM 180 SG CYS A 11 -1.545 11.358 -7.087 1.00 -0.41 S ATOM 0 H CYS A 11 0.267 11.571 -11.162 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.041 10.521 -9.216 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -1.767 12.612 -9.142 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -2.949 11.322 -9.055 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.329 12.126 -6.391 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.382 8.666 -11.096 1.00 -0.73 N ATOM 187 CA LEU A 12 -1.916 7.337 -11.352 1.00 0.36 C ATOM 188 C LEU A 12 -0.974 6.327 -10.740 1.00 0.57 C ATOM 189 O LEU A 12 0.232 6.502 -10.842 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.000 7.083 -12.882 1.00 0.00 C ATOM 191 CG LEU A 12 -2.655 5.713 -13.240 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.211 5.772 -13.176 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.129 5.101 -14.571 1.00 0.00 C ATOM 0 H LEU A 12 -0.890 9.083 -11.886 1.00 -0.73 H new ATOM 0 HA LEU A 12 -2.914 7.250 -10.922 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.573 7.885 -13.347 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.997 7.121 -13.306 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.335 5.018 -12.463 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.623 4.796 -13.433 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.524 6.044 -12.168 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.576 6.517 -13.883 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.628 4.150 -14.756 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.336 5.786 -15.393 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.054 4.938 -14.497 1.00 0.00 H new ATOM 205 N ASN A 13 -1.522 5.266 -10.110 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.672 4.242 -9.520 1.00 0.36 C ATOM 207 C ASN A 13 -0.092 3.368 -10.604 1.00 0.57 C ATOM 208 O ASN A 13 -0.774 3.144 -11.592 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.455 3.330 -8.536 1.00 0.06 C ATOM 210 CG ASN A 13 -0.730 3.202 -7.228 1.00 0.57 C ATOM 211 OD1 ASN A 13 -0.209 2.142 -6.927 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.699 4.282 -6.427 1.00 -0.80 N ATOM 0 H ASN A 13 -2.524 5.109 -10.005 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.115 4.760 -8.971 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.450 3.742 -8.366 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.591 2.343 -8.979 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.225 4.235 -5.525 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.149 5.148 -6.722 1.00 -0.80 H new ATOM 219 N ASN A 14 1.144 2.854 -10.439 1.00 -0.73 N ATOM 220 CA ASN A 14 1.718 1.978 -11.453 1.00 0.36 C ATOM 221 C ASN A 14 2.675 0.982 -10.845 1.00 0.57 C ATOM 222 O ASN A 14 3.360 1.330 -9.897 1.00 -0.57 O ATOM 223 CB ASN A 14 2.539 2.828 -12.440 1.00 0.06 C ATOM 224 CG ASN A 14 1.660 3.435 -13.496 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.028 2.710 -14.248 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.598 4.774 -13.591 1.00 -0.80 N ATOM 0 H ASN A 14 1.742 3.030 -9.632 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.895 1.454 -11.939 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.059 3.618 -11.898 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.302 2.208 -12.911 1.00 0.06 H new ATOM 0 HD21 ASN A 14 1.012 5.208 -14.304 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 2.137 5.356 -12.950 1.00 -0.80 H new ATOM 233 N PHE A 15 2.727 -0.250 -11.400 1.00 -0.73 N ATOM 234 CA PHE A 15 3.573 -1.298 -10.835 1.00 0.36 C ATOM 235 C PHE A 15 5.014 -0.842 -10.717 1.00 0.57 C ATOM 236 O PHE A 15 5.490 -0.112 -11.573 1.00 -0.57 O ATOM 237 CB PHE A 15 3.550 -2.612 -11.680 1.00 0.14 C ATOM 238 CG PHE A 15 3.078 -3.832 -10.876 1.00 -0.14 C ATOM 239 CD1 PHE A 15 3.903 -4.405 -9.903 1.00 -0.15 C ATOM 240 CD2 PHE A 15 1.820 -4.401 -11.113 1.00 -0.15 C ATOM 241 CE1 PHE A 15 3.471 -5.497 -9.151 1.00 -0.15 C ATOM 242 CE2 PHE A 15 1.406 -5.528 -10.398 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.227 -6.073 -9.409 1.00 -0.15 C ATOM 0 H PHE A 15 2.198 -0.530 -12.226 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.159 -1.504 -9.848 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.894 -2.474 -12.539 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.550 -2.805 -12.070 1.00 0.14 H new ATOM 0 HD1 PHE A 15 4.888 -3.996 -9.732 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 1.165 -3.966 -11.854 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 4.099 -5.897 -8.369 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 0.448 -5.979 -10.611 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.901 -6.936 -8.847 1.00 -0.15 H new ATOM 253 N ARG A 16 5.739 -1.292 -9.670 1.00 -0.73 N ATOM 254 CA ARG A 16 7.163 -0.979 -9.552 1.00 0.36 C ATOM 255 C ARG A 16 7.995 -1.525 -10.677 1.00 0.57 C ATOM 256 O ARG A 16 9.026 -0.952 -10.993 1.00 -0.57 O ATOM 257 CB ARG A 16 7.802 -1.477 -8.231 1.00 0.00 C ATOM 258 CG ARG A 16 7.893 -0.384 -7.136 1.00 0.00 C ATOM 259 CD ARG A 16 8.924 -0.760 -6.028 1.00 0.33 C ATOM 260 NE ARG A 16 9.992 0.225 -5.862 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.858 0.192 -4.877 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.887 -0.754 -3.973 1.00 -0.97 N ATOM 263 NH2 ARG A 16 11.739 1.159 -4.797 1.00 -0.97 N ATOM 0 H ARG A 16 5.363 -1.862 -8.912 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.172 0.111 -9.580 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.219 -2.315 -7.849 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.803 -1.854 -8.441 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.178 0.564 -7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.911 -0.238 -6.685 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.399 -0.877 -5.080 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.367 -1.726 -6.269 1.00 0.33 H new ATOM 0 HE ARG A 16 10.068 0.977 -6.547 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.212 -1.518 -4.012 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.584 -0.727 -3.229 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.738 1.908 -5.489 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 12.426 1.162 -4.043 1.00 -0.97 H new ATOM 277 N LYS A 17 7.567 -2.629 -11.301 1.00 -0.73 N ATOM 278 CA LYS A 17 8.300 -3.116 -12.458 1.00 0.36 C ATOM 279 C LYS A 17 8.316 -2.099 -13.571 1.00 0.57 C ATOM 280 O LYS A 17 9.190 -2.163 -14.421 1.00 -0.57 O ATOM 281 CB LYS A 17 7.616 -4.429 -12.902 1.00 0.00 C ATOM 282 CG LYS A 17 8.133 -4.942 -14.267 1.00 0.00 C ATOM 283 CD LYS A 17 8.042 -6.488 -14.328 1.00 0.00 C ATOM 284 CE LYS A 17 9.314 -7.180 -13.745 1.00 0.50 C ATOM 285 NZ LYS A 17 10.004 -8.062 -14.720 1.00 -0.85 N ATOM 0 H LYS A 17 6.750 -3.178 -11.033 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.344 -3.295 -12.202 1.00 0.36 H new ATOM 0 HB2 LYS A 17 7.783 -5.195 -12.144 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.539 -4.270 -12.963 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.546 -4.504 -15.074 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.165 -4.625 -14.415 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.164 -6.820 -13.774 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.903 -6.801 -15.363 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.010 -6.415 -13.402 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.031 -7.767 -12.872 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 10.839 -8.490 -14.271 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 9.354 -8.813 -15.029 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 10.303 -7.502 -15.544 1.00 -0.85 H new ATOM 299 N ARG A 18 7.363 -1.149 -13.604 1.00 -0.73 N ATOM 300 CA ARG A 18 7.307 -0.239 -14.737 1.00 0.36 C ATOM 301 C ARG A 18 8.232 0.930 -14.506 1.00 0.57 C ATOM 302 O ARG A 18 8.667 1.130 -13.383 1.00 -0.57 O ATOM 303 CB ARG A 18 5.871 0.323 -14.901 1.00 0.00 C ATOM 304 CG ARG A 18 5.264 0.159 -16.320 1.00 0.00 C ATOM 305 CD ARG A 18 4.386 1.370 -16.738 1.00 0.33 C ATOM 306 NE ARG A 18 3.060 0.948 -17.173 1.00 -0.84 N ATOM 307 CZ ARG A 18 2.096 0.600 -16.352 1.00 1.20 C ATOM 308 NH1 ARG A 18 2.261 0.519 -15.061 1.00 -0.97 N ATOM 309 NH2 ARG A 18 0.914 0.315 -16.833 1.00 -0.97 N ATOM 0 H ARG A 18 6.653 -1.002 -12.886 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.603 -0.791 -15.629 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.218 -0.173 -14.183 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.880 1.383 -14.645 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.070 0.032 -17.043 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.662 -0.749 -16.351 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.292 2.059 -15.898 1.00 0.33 H new ATOM 0 HD3 ARG A 18 4.877 1.915 -17.544 1.00 0.33 H new ATOM 0 HE ARG A 18 2.870 0.921 -18.175 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 3.170 0.731 -14.649 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 1.481 0.244 -14.463 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.747 0.364 -17.838 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 0.159 0.044 -16.203 1.00 -0.97 H new ATOM 323 N LEU A 19 8.498 1.717 -15.573 1.00 -0.73 N ATOM 324 CA LEU A 19 9.356 2.889 -15.444 1.00 0.36 C ATOM 325 C LEU A 19 8.782 4.071 -16.179 1.00 0.57 C ATOM 326 O LEU A 19 9.533 4.952 -16.556 1.00 -0.57 O ATOM 327 CB LEU A 19 10.780 2.536 -15.947 1.00 0.00 C ATOM 328 CG LEU A 19 11.627 1.827 -14.858 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.742 0.997 -15.541 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.236 2.850 -13.856 1.00 0.00 C ATOM 0 H LEU A 19 8.133 1.556 -16.512 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.416 3.176 -14.394 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.705 1.892 -16.823 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.288 3.447 -16.264 1.00 0.00 H new ATOM 0 HG LEU A 19 10.979 1.163 -14.286 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.341 0.496 -14.780 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.291 0.252 -16.196 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.380 1.658 -16.128 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.823 2.320 -13.106 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.878 3.547 -14.394 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.433 3.401 -13.365 1.00 0.00 H new ATOM 342 N LYS A 20 7.453 4.139 -16.394 1.00 -0.73 N ATOM 343 CA LYS A 20 6.930 5.269 -17.142 1.00 0.36 C ATOM 344 C LYS A 20 5.433 5.225 -17.121 1.00 0.57 C ATOM 345 O LYS A 20 4.849 4.190 -17.394 1.00 -0.57 O ATOM 346 CB LYS A 20 7.429 5.324 -18.608 1.00 0.00 C ATOM 347 CG LYS A 20 7.281 3.937 -19.284 1.00 0.00 C ATOM 348 CD LYS A 20 8.049 3.848 -20.630 1.00 0.00 C ATOM 349 CE LYS A 20 7.110 3.816 -21.861 1.00 0.50 C ATOM 350 NZ LYS A 20 6.237 2.620 -21.897 1.00 -0.85 N ATOM 0 H LYS A 20 6.764 3.458 -16.075 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.301 6.171 -16.655 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.860 6.069 -19.164 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.473 5.637 -18.632 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.649 3.165 -18.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.225 3.732 -19.458 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.722 4.701 -20.715 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.669 2.952 -20.630 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.489 4.712 -21.860 1.00 0.50 H new ATOM 0 HE3 LYS A 20 7.711 3.847 -22.770 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 5.837 2.511 -22.851 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 6.795 1.776 -21.657 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 5.465 2.733 -21.209 1.00 -0.85 H new ATOM 364 N CYS A 21 4.775 6.335 -16.773 1.00 -0.73 N ATOM 365 CA CYS A 21 3.343 6.252 -16.614 1.00 0.36 C ATOM 366 C CYS A 21 2.674 5.947 -17.930 1.00 0.57 C ATOM 367 O CYS A 21 2.973 6.608 -18.909 1.00 -0.57 O ATOM 368 CB CYS A 21 2.885 7.597 -16.041 1.00 0.05 C ATOM 369 SG CYS A 21 1.139 7.387 -15.696 1.00 -1.05 S ATOM 0 H CYS A 21 5.194 7.250 -16.606 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.067 5.441 -15.940 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.438 7.849 -15.136 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.052 8.406 -16.752 1.00 0.05 H new ATOM 0 HG CYS A 21 0.714 8.387 -14.983 1.00 -1.05 H new ATOM 374 N PHE A 22 1.767 4.949 -17.974 1.00 -0.73 N ATOM 375 CA PHE A 22 1.108 4.617 -19.234 1.00 0.36 C ATOM 376 C PHE A 22 -0.011 5.585 -19.545 1.00 0.57 C ATOM 377 O PHE A 22 -0.442 5.652 -20.685 1.00 -0.57 O ATOM 378 CB PHE A 22 0.537 3.186 -19.100 1.00 0.14 C ATOM 379 CG PHE A 22 0.444 2.481 -20.455 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.578 1.875 -21.005 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.768 2.431 -21.146 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.495 1.196 -22.221 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.851 1.762 -22.369 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.280 1.143 -22.906 1.00 -0.15 C ATOM 0 H PHE A 22 1.487 4.381 -17.174 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.829 4.680 -20.049 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.170 2.604 -18.430 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.453 3.231 -18.645 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.523 1.933 -20.486 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.643 2.911 -20.734 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.369 0.712 -22.631 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.791 1.723 -22.900 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.215 0.624 -23.851 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.503 6.331 -18.533 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.603 7.263 -18.741 1.00 0.36 C ATOM 396 C ARG A 23 -1.127 8.493 -19.478 1.00 0.57 C ATOM 397 O ARG A 23 -1.592 8.745 -20.577 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.203 7.699 -17.373 1.00 0.00 C ATOM 399 CG ARG A 23 -3.671 8.170 -17.497 1.00 0.00 C ATOM 400 CD ARG A 23 -4.128 9.054 -16.298 1.00 0.33 C ATOM 401 NE ARG A 23 -5.089 8.435 -15.385 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.764 9.101 -14.474 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.673 10.396 -14.297 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.585 8.446 -13.692 1.00 -0.97 N ATOM 0 H ARG A 23 -0.151 6.298 -17.576 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.364 6.758 -19.335 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.150 6.865 -16.673 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.600 8.505 -16.955 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.790 8.733 -18.423 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.322 7.299 -17.568 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.246 9.343 -15.727 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.567 9.970 -16.692 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.244 7.430 -15.459 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -5.050 10.949 -14.886 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.226 10.852 -13.571 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -6.692 7.437 -13.796 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -7.117 8.945 -12.979 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.204 9.276 -18.875 1.00 -0.73 N ATOM 419 CA CYS A 24 0.267 10.491 -19.523 1.00 0.36 C ATOM 420 C CYS A 24 1.440 10.142 -20.405 1.00 0.57 C ATOM 421 O CYS A 24 1.739 10.925 -21.291 1.00 -0.57 O ATOM 422 CB CYS A 24 0.593 11.598 -18.483 1.00 0.05 C ATOM 423 SG CYS A 24 1.725 11.055 -17.170 1.00 -1.05 S ATOM 0 H CYS A 24 0.212 9.084 -17.964 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.519 10.910 -20.151 1.00 0.36 H new ATOM 0 HB2 CYS A 24 1.032 12.451 -18.999 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.336 11.943 -18.030 1.00 0.05 H new ATOM 0 HG CYS A 24 2.570 12.006 -16.905 1.00 -1.05 H new ATOM 428 N GLY A 25 2.119 8.985 -20.201 1.00 -0.73 N ATOM 429 CA GLY A 25 3.275 8.664 -21.022 1.00 0.36 C ATOM 430 C GLY A 25 4.543 9.200 -20.402 1.00 0.57 C ATOM 431 O GLY A 25 5.602 8.905 -20.933 1.00 -0.57 O ATOM 0 H GLY A 25 1.883 8.289 -19.494 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.352 7.583 -21.141 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.146 9.086 -22.019 1.00 0.36 H new ATOM 435 N ALA A 26 4.477 9.989 -19.306 1.00 -0.73 N ATOM 436 CA ALA A 26 5.680 10.618 -18.780 1.00 0.36 C ATOM 437 C ALA A 26 6.385 9.695 -17.821 1.00 0.57 C ATOM 438 O ALA A 26 5.799 8.722 -17.371 1.00 -0.57 O ATOM 439 CB ALA A 26 5.353 11.952 -18.061 1.00 0.00 C ATOM 0 H ALA A 26 3.622 10.194 -18.790 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.332 10.829 -19.627 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.273 12.395 -17.680 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.883 12.639 -18.765 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.672 11.761 -17.232 1.00 0.00 H new ATOM 445 N ASP A 27 7.662 9.998 -17.504 1.00 -0.73 N ATOM 446 CA ASP A 27 8.412 9.113 -16.627 1.00 0.36 C ATOM 447 C ASP A 27 7.896 9.233 -15.210 1.00 0.57 C ATOM 448 O ASP A 27 7.076 10.095 -14.940 1.00 -0.57 O ATOM 449 CB ASP A 27 9.937 9.365 -16.703 1.00 -0.11 C ATOM 450 CG ASP A 27 10.686 8.091 -16.411 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.676 7.666 -15.220 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.271 7.503 -17.359 1.00 -0.90 O ATOM 0 H ASP A 27 8.168 10.820 -17.834 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.257 8.090 -16.969 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.204 9.734 -17.693 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.222 10.136 -15.988 1.00 -0.11 H new ATOM 457 N LYS A 28 8.381 8.387 -14.281 1.00 -0.73 N ATOM 458 CA LYS A 28 7.896 8.416 -12.908 1.00 0.36 C ATOM 459 C LYS A 28 8.182 9.771 -12.314 1.00 0.57 C ATOM 460 O LYS A 28 7.263 10.393 -11.807 1.00 -0.57 O ATOM 461 CB LYS A 28 8.641 7.384 -12.022 1.00 0.00 C ATOM 462 CG LYS A 28 8.473 5.918 -12.499 1.00 0.00 C ATOM 463 CD LYS A 28 9.513 4.999 -11.809 1.00 0.00 C ATOM 464 CE LYS A 28 9.038 4.477 -10.434 1.00 0.50 C ATOM 465 NZ LYS A 28 10.136 4.522 -9.453 1.00 -0.85 N ATOM 0 H LYS A 28 9.100 7.687 -14.463 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.830 8.189 -12.932 1.00 0.36 H new ATOM 0 HB2 LYS A 28 9.702 7.632 -12.005 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.277 7.468 -10.998 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.465 5.569 -12.274 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.594 5.865 -13.581 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.728 4.151 -12.459 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.446 5.547 -11.681 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.202 5.080 -10.080 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.674 3.454 -10.533 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.797 4.167 -8.536 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.922 3.928 -9.785 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.465 5.503 -9.345 1.00 -0.85 H new ATOM 479 N PHE A 29 9.455 10.228 -12.379 1.00 -0.73 N ATOM 480 CA PHE A 29 9.823 11.516 -11.797 1.00 0.36 C ATOM 481 C PHE A 29 9.905 12.540 -12.904 1.00 0.57 C ATOM 482 O PHE A 29 10.577 13.540 -12.726 1.00 -0.57 O ATOM 483 CB PHE A 29 11.184 11.401 -11.044 1.00 0.14 C ATOM 484 CG PHE A 29 11.080 11.843 -9.577 1.00 -0.14 C ATOM 485 CD1 PHE A 29 10.608 13.120 -9.259 1.00 -0.15 C ATOM 486 CD2 PHE A 29 11.459 10.976 -8.547 1.00 -0.15 C ATOM 487 CE1 PHE A 29 10.491 13.517 -7.925 1.00 -0.15 C ATOM 488 CE2 PHE A 29 11.360 11.378 -7.213 1.00 -0.15 C ATOM 489 CZ PHE A 29 10.872 12.648 -6.901 1.00 -0.15 C ATOM 0 H PHE A 29 10.224 9.725 -12.823 1.00 -0.73 H new ATOM 0 HA PHE A 29 9.070 11.826 -11.073 1.00 0.36 H new ATOM 0 HB2 PHE A 29 11.533 10.369 -11.086 1.00 0.14 H new ATOM 0 HB3 PHE A 29 11.930 12.011 -11.553 1.00 0.14 H new ATOM 0 HD1 PHE A 29 10.332 13.803 -10.049 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 11.830 9.990 -8.784 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 10.105 14.497 -7.686 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 11.661 10.706 -6.423 1.00 -0.15 H new ATOM 0 HZ PHE A 29 10.789 12.958 -5.870 1.00 -0.15 H new ATOM 499 N ASP A 30 9.239 12.310 -14.056 1.00 -0.73 N ATOM 500 CA ASP A 30 9.336 13.227 -15.186 1.00 0.36 C ATOM 501 C ASP A 30 10.757 13.458 -15.662 1.00 0.57 C ATOM 502 O ASP A 30 11.064 13.046 -16.770 1.00 -0.57 O ATOM 503 CB ASP A 30 8.492 14.503 -14.944 1.00 -0.11 C ATOM 504 CG ASP A 30 9.261 15.638 -14.330 1.00 0.91 C ATOM 505 OD1 ASP A 30 10.001 16.324 -15.087 1.00 -0.90 O ATOM 506 OD2 ASP A 30 9.131 15.864 -13.097 1.00 -0.90 O ATOM 0 H ASP A 30 8.637 11.502 -14.217 1.00 -0.73 H new ATOM 0 HA ASP A 30 8.881 12.741 -16.049 1.00 0.36 H new ATOM 0 HB2 ASP A 30 8.072 14.834 -15.894 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 7.653 14.253 -14.295 1.00 -0.11 H new