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 151:sc= -0.194 USER MOD Set 1.2: A 10 CYS SG : rot -127:sc= 0.04 USER MOD Set 1.3: A 14 ASN :FLIP amide:sc= 0.487 F(o=0.96,f=1.6) USER MOD Set 1.4: A 21 CYS SG : rot 49:sc= 0.945 USER MOD Set 1.5: A 24 CYS SG : rot -127:sc= 0.298 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= -1.1 K(o=-1.1,f=-4.6!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.403 -2.568 -4.164 1.00 -0.73 N ATOM 50 CA GLU A 3 5.493 -2.381 -5.113 1.00 0.36 C ATOM 51 C GLU A 3 4.997 -1.558 -6.280 1.00 0.57 C ATOM 52 O GLU A 3 4.895 -2.049 -7.393 1.00 -0.57 O ATOM 53 CB GLU A 3 6.097 -3.767 -5.478 1.00 0.00 C ATOM 54 CG GLU A 3 7.580 -3.720 -5.938 1.00 -0.11 C ATOM 55 CD GLU A 3 8.404 -4.799 -5.297 1.00 0.91 C ATOM 56 OE1 GLU A 3 8.244 -5.981 -5.701 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.224 -4.463 -4.401 1.00 -0.90 O ATOM 0 HA GLU A 3 6.318 -1.811 -4.686 1.00 0.36 H new ATOM 0 HB2 GLU A 3 6.019 -4.423 -4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.497 -4.214 -6.271 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.626 -3.825 -7.022 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 8.004 -2.746 -5.693 1.00 -0.11 H new ATOM 64 N ASP A 4 4.682 -0.268 -6.030 1.00 -0.73 N ATOM 65 CA ASP A 4 4.179 0.590 -7.096 1.00 0.36 C ATOM 66 C ASP A 4 4.493 2.032 -6.789 1.00 0.57 C ATOM 67 O ASP A 4 5.083 2.301 -5.754 1.00 -0.57 O ATOM 68 CB ASP A 4 2.666 0.330 -7.266 1.00 -0.11 C ATOM 69 CG ASP A 4 1.956 0.401 -5.948 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.407 1.177 -5.061 1.00 -0.90 O ATOM 71 OD2 ASP A 4 0.955 -0.347 -5.797 1.00 -0.90 O ATOM 0 H ASP A 4 4.768 0.183 -5.119 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.668 0.361 -8.043 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.242 1.064 -7.951 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.510 -0.651 -7.714 1.00 -0.11 H new ATOM 76 N TRP A 5 4.129 2.965 -7.695 1.00 -0.73 N ATOM 77 CA TRP A 5 4.371 4.378 -7.450 1.00 0.36 C ATOM 78 C TRP A 5 3.250 5.190 -8.040 1.00 0.57 C ATOM 79 O TRP A 5 2.520 4.654 -8.858 1.00 -0.57 O ATOM 80 CB TRP A 5 5.712 4.777 -8.097 1.00 0.18 C ATOM 81 CG TRP A 5 5.773 4.299 -9.520 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.274 3.130 -9.936 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.307 5.022 -10.749 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.200 3.041 -11.239 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.668 4.163 -11.770 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.678 6.245 -10.981 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.483 4.510 -13.103 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.492 6.594 -12.319 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.915 5.760 -13.357 1.00 -0.15 C ATOM 0 H TRP A 5 3.675 2.757 -8.584 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.416 4.567 -6.378 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.829 5.860 -8.066 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.538 4.350 -7.528 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.682 2.368 -9.288 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.504 2.232 -11.781 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.354 6.884 -10.173 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.765 3.844 -13.905 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.010 7.530 -12.558 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.800 6.090 -14.379 1.00 -0.15 H new ATOM 100 N LEU A 6 3.126 6.468 -7.615 1.00 -0.73 N ATOM 101 CA LEU A 6 2.048 7.328 -8.088 1.00 0.36 C ATOM 102 C LEU A 6 2.635 8.376 -8.987 1.00 0.57 C ATOM 103 O LEU A 6 3.574 9.046 -8.588 1.00 -0.57 O ATOM 104 CB LEU A 6 1.370 8.068 -6.915 1.00 0.00 C ATOM 105 CG LEU A 6 0.395 7.131 -6.146 1.00 0.00 C ATOM 106 CD1 LEU A 6 0.622 7.258 -4.621 1.00 0.00 C ATOM 107 CD2 LEU A 6 -1.081 7.435 -6.523 1.00 0.00 C ATOM 0 H LEU A 6 3.760 6.912 -6.951 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.316 6.705 -8.602 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.131 8.445 -6.232 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.825 8.932 -7.294 1.00 0.00 H new ATOM 0 HG LEU A 6 0.602 6.101 -6.437 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.067 6.597 -4.094 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.648 6.979 -4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.445 8.288 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.742 6.766 -5.972 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.316 8.469 -6.269 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.222 7.284 -7.593 1.00 0.00 H new ATOM 119 N CYS A 7 2.102 8.520 -10.212 1.00 -0.73 N ATOM 120 CA CYS A 7 2.674 9.500 -11.114 1.00 0.36 C ATOM 121 C CYS A 7 2.584 10.909 -10.581 1.00 0.57 C ATOM 122 O CYS A 7 1.670 11.194 -9.826 1.00 -0.57 O ATOM 123 CB CYS A 7 1.905 9.377 -12.447 1.00 0.05 C ATOM 124 SG CYS A 7 2.708 10.410 -13.670 1.00 -1.05 S ATOM 0 H CYS A 7 1.311 7.990 -10.578 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.738 9.301 -11.239 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.890 8.339 -12.780 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.868 9.685 -12.315 1.00 0.05 H new ATOM 0 HG CYS A 7 2.521 9.906 -14.854 1.00 -1.05 H new ATOM 129 N ASN A 8 3.517 11.804 -10.985 1.00 -0.73 N ATOM 130 CA ASN A 8 3.504 13.186 -10.503 1.00 0.36 C ATOM 131 C ASN A 8 2.796 14.101 -11.483 1.00 0.57 C ATOM 132 O ASN A 8 3.070 15.291 -11.504 1.00 -0.57 O ATOM 133 CB ASN A 8 4.969 13.644 -10.238 1.00 0.06 C ATOM 134 CG ASN A 8 5.158 14.068 -8.803 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.048 13.225 -7.928 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.449 15.349 -8.508 1.00 -0.80 N ATOM 0 H ASN A 8 4.274 11.588 -11.634 1.00 -0.73 H new ATOM 0 HA ASN A 8 2.945 13.240 -9.569 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.655 12.830 -10.473 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.219 14.473 -10.901 1.00 0.06 H new ATOM 0 HD21 ASN A 8 5.582 15.631 -7.537 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 5.536 16.037 -9.256 1.00 -0.80 H new ATOM 143 N LYS A 9 1.877 13.558 -12.309 1.00 -0.73 N ATOM 144 CA LYS A 9 1.212 14.339 -13.348 1.00 0.36 C ATOM 145 C LYS A 9 -0.251 13.972 -13.363 1.00 0.57 C ATOM 146 O LYS A 9 -1.079 14.844 -13.160 1.00 -0.57 O ATOM 147 CB LYS A 9 1.915 14.024 -14.697 1.00 0.00 C ATOM 148 CG LYS A 9 2.515 15.279 -15.385 1.00 0.00 C ATOM 149 CD LYS A 9 1.491 16.023 -16.292 1.00 0.00 C ATOM 150 CE LYS A 9 2.055 16.239 -17.721 1.00 0.50 C ATOM 151 NZ LYS A 9 3.101 17.282 -17.747 1.00 -0.85 N ATOM 0 H LYS A 9 1.586 12.581 -12.269 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.280 15.412 -13.166 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.710 13.298 -14.524 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.198 13.556 -15.372 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.881 15.965 -14.621 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.375 14.982 -15.985 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.566 15.449 -16.347 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.242 16.987 -15.848 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.467 15.302 -18.094 1.00 0.50 H new ATOM 0 HE3 LYS A 9 1.244 16.521 -18.393 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 3.453 17.397 -18.719 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 2.701 18.183 -17.415 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 3.886 17.002 -17.126 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.586 12.684 -13.585 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.978 12.260 -13.498 1.00 0.36 C ATOM 167 C CYS A 10 -2.288 11.539 -12.200 1.00 0.57 C ATOM 168 O CYS A 10 -3.423 11.126 -12.022 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.262 11.364 -14.718 1.00 0.05 C ATOM 170 SG CYS A 10 -1.216 9.895 -14.583 1.00 -1.05 S ATOM 0 H CYS A 10 0.077 11.945 -13.819 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.626 13.137 -13.502 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.314 11.082 -14.748 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -2.050 11.900 -15.643 1.00 0.05 H new ATOM 0 HG CYS A 10 -0.534 9.746 -15.680 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.320 11.371 -11.267 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.628 10.752 -9.981 1.00 0.36 C ATOM 177 C CYS A 11 -2.066 9.311 -10.108 1.00 0.57 C ATOM 178 O CYS A 11 -2.662 8.781 -9.184 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.659 11.639 -9.238 1.00 0.23 C ATOM 180 SG CYS A 11 -2.150 11.906 -7.509 1.00 -0.41 S ATOM 0 H CYS A 11 -0.347 11.652 -11.387 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.716 10.699 -9.386 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.754 12.598 -9.747 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.640 11.165 -9.265 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.028 12.653 -6.909 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.772 8.657 -11.249 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.197 7.283 -11.448 1.00 0.36 C ATOM 188 C LEU A 12 -1.162 6.354 -10.869 1.00 0.57 C ATOM 189 O LEU A 12 0.025 6.596 -11.027 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.293 6.985 -12.962 1.00 0.00 C ATOM 191 CG LEU A 12 -2.994 5.637 -13.300 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.538 5.797 -13.393 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.395 4.967 -14.572 1.00 0.00 C ATOM 0 H LEU A 12 -1.250 9.061 -12.027 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.164 7.139 -10.966 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.835 7.796 -13.448 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.288 6.976 -13.384 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.795 4.959 -12.470 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.990 4.834 -13.631 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.925 6.154 -12.439 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.783 6.515 -14.175 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.915 4.030 -14.769 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.515 5.634 -15.425 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.335 4.767 -14.413 1.00 0.00 H new ATOM 205 N ASN A 13 -1.628 5.280 -10.204 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.710 4.286 -9.674 1.00 0.36 C ATOM 207 C ASN A 13 -0.094 3.460 -10.779 1.00 0.57 C ATOM 208 O ASN A 13 -0.744 3.265 -11.793 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.458 3.386 -8.660 1.00 0.06 C ATOM 210 CG ASN A 13 -0.763 2.069 -8.481 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.014 1.950 -7.551 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.023 1.067 -9.347 1.00 -0.80 N ATOM 0 H ASN A 13 -2.615 5.091 -10.030 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.106 4.798 -9.165 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.526 3.897 -7.699 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.478 3.217 -9.005 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.561 0.165 -9.236 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.682 1.212 -10.112 1.00 -0.80 H new ATOM 219 N ASN A 14 1.147 2.958 -10.590 1.00 -0.73 N ATOM 220 CA ASN A 14 1.764 2.103 -11.596 1.00 0.36 C ATOM 221 C ASN A 14 2.751 1.156 -10.961 1.00 0.57 C ATOM 222 O ASN A 14 3.457 1.561 -10.052 1.00 -0.57 O ATOM 223 CB ASN A 14 2.562 2.928 -12.625 1.00 0.06 C ATOM 224 CG ASN A 14 1.622 3.525 -13.630 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.448 4.856 -13.658 1.00 -0.57 O flip ATOM 226 ND2 ASN A 14 1.032 2.786 -14.403 1.00 -0.80 N flip ATOM 0 H ASN A 14 1.720 3.132 -9.765 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.949 1.565 -12.079 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.119 3.717 -12.120 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.292 2.293 -13.127 1.00 0.06 H new ATOM 0 HD21 ASN A 14 1.183 1.778 -14.360 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 0.389 3.177 -15.091 1.00 -0.80 H new ATOM 233 N PHE A 15 2.799 -0.104 -11.449 1.00 -0.73 N ATOM 234 CA PHE A 15 3.689 -1.096 -10.858 1.00 0.36 C ATOM 235 C PHE A 15 5.111 -0.585 -10.759 1.00 0.57 C ATOM 236 O PHE A 15 5.552 0.190 -11.591 1.00 -0.57 O ATOM 237 CB PHE A 15 3.672 -2.451 -11.631 1.00 0.14 C ATOM 238 CG PHE A 15 3.072 -3.576 -10.778 1.00 -0.14 C ATOM 239 CD1 PHE A 15 3.879 -4.274 -9.875 1.00 -0.15 C ATOM 240 CD2 PHE A 15 1.722 -3.919 -10.899 1.00 -0.15 C ATOM 241 CE1 PHE A 15 3.351 -5.323 -9.120 1.00 -0.15 C ATOM 242 CE2 PHE A 15 1.197 -4.979 -10.156 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.011 -5.686 -9.270 1.00 -0.15 C ATOM 0 H PHE A 15 2.241 -0.441 -12.233 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.307 -1.276 -9.853 1.00 0.36 H new ATOM 0 HB2 PHE A 15 3.094 -2.341 -12.549 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.688 -2.717 -11.924 1.00 0.14 H new ATOM 0 HD1 PHE A 15 4.917 -4.000 -9.761 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 1.083 -3.363 -11.569 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 3.979 -5.854 -8.420 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 0.158 -5.252 -10.268 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.606 -6.511 -8.702 1.00 -0.15 H new ATOM 253 N ARG A 16 5.872 -1.035 -9.745 1.00 -0.73 N ATOM 254 CA ARG A 16 7.279 -0.639 -9.643 1.00 0.36 C ATOM 255 C ARG A 16 8.081 -1.126 -10.817 1.00 0.57 C ATOM 256 O ARG A 16 9.051 -0.493 -11.201 1.00 -0.57 O ATOM 257 CB ARG A 16 7.941 -1.147 -8.339 1.00 0.00 C ATOM 258 CG ARG A 16 8.200 -0.029 -7.302 1.00 0.00 C ATOM 259 CD ARG A 16 9.323 0.941 -7.747 1.00 0.33 C ATOM 260 NE ARG A 16 10.226 1.207 -6.628 1.00 -0.84 N ATOM 261 CZ ARG A 16 11.135 0.362 -6.195 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.324 -0.828 -6.706 1.00 -0.97 N ATOM 263 NH2 ARG A 16 11.899 0.721 -5.195 1.00 -0.97 N ATOM 0 H ARG A 16 5.544 -1.656 -9.005 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.278 0.451 -9.633 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.303 -1.908 -7.889 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.887 -1.629 -8.585 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.280 0.534 -7.141 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.470 -0.479 -6.347 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.879 0.509 -8.579 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.888 1.875 -8.104 1.00 0.33 H new ATOM 0 HE ARG A 16 10.145 2.106 -6.153 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.748 -1.146 -7.486 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 12.047 -1.438 -6.325 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.782 1.640 -4.768 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 12.611 0.082 -4.842 1.00 -0.97 H new ATOM 277 N LYS A 17 7.671 -2.268 -11.388 1.00 -0.73 N ATOM 278 CA LYS A 17 8.364 -2.777 -12.558 1.00 0.36 C ATOM 279 C LYS A 17 8.209 -1.831 -13.729 1.00 0.57 C ATOM 280 O LYS A 17 9.045 -1.840 -14.618 1.00 -0.57 O ATOM 281 CB LYS A 17 7.735 -4.141 -12.946 1.00 0.00 C ATOM 282 CG LYS A 17 8.806 -5.089 -13.524 1.00 0.00 C ATOM 283 CD LYS A 17 8.130 -6.339 -14.134 1.00 0.00 C ATOM 284 CE LYS A 17 9.206 -7.329 -14.656 1.00 0.50 C ATOM 285 NZ LYS A 17 8.942 -7.771 -16.040 1.00 -0.85 N ATOM 0 H LYS A 17 6.887 -2.835 -11.064 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.423 -2.881 -12.323 1.00 0.36 H new ATOM 0 HB2 LYS A 17 7.273 -4.597 -12.070 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.944 -3.987 -13.680 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.389 -4.572 -14.286 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.501 -5.387 -12.739 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.509 -6.828 -13.384 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.471 -6.043 -14.950 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.186 -6.853 -14.610 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.243 -8.199 -14.001 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 9.688 -8.430 -16.342 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 8.019 -8.249 -16.082 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 8.933 -6.945 -16.672 1.00 -0.85 H new ATOM 299 N ARG A 18 7.129 -1.019 -13.756 1.00 -0.73 N ATOM 300 CA ARG A 18 6.912 -0.137 -14.894 1.00 0.36 C ATOM 301 C ARG A 18 8.112 0.773 -15.072 1.00 0.57 C ATOM 302 O ARG A 18 8.823 1.023 -14.112 1.00 -0.57 O ATOM 303 CB ARG A 18 5.670 0.793 -14.728 1.00 0.00 C ATOM 304 CG ARG A 18 4.744 0.869 -15.969 1.00 0.00 C ATOM 305 CD ARG A 18 3.736 -0.313 -15.963 1.00 0.33 C ATOM 306 NE ARG A 18 3.582 -0.957 -17.264 1.00 -0.84 N ATOM 307 CZ ARG A 18 3.031 -2.139 -17.417 1.00 1.20 C ATOM 308 NH1 ARG A 18 2.451 -2.801 -16.446 1.00 -0.97 N ATOM 309 NH2 ARG A 18 3.067 -2.689 -18.603 1.00 -0.97 N ATOM 0 H ARG A 18 6.422 -0.964 -13.022 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.752 -0.793 -15.750 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.085 0.446 -13.876 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.016 1.798 -14.488 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.204 1.816 -15.971 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.342 0.841 -16.880 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.064 -1.056 -15.236 1.00 0.33 H new ATOM 0 HD3 ARG A 18 2.764 0.051 -15.630 1.00 0.33 H new ATOM 0 HE ARG A 18 3.918 -0.466 -18.093 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 2.410 -2.400 -15.509 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 2.040 -3.717 -16.627 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 3.515 -2.200 -19.378 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 2.647 -3.607 -18.753 1.00 -0.97 H new ATOM 323 N LEU A 19 8.302 1.288 -16.303 1.00 -0.73 N ATOM 324 CA LEU A 19 9.341 2.279 -16.576 1.00 0.36 C ATOM 325 C LEU A 19 8.759 3.633 -16.904 1.00 0.57 C ATOM 326 O LEU A 19 9.528 4.571 -17.028 1.00 -0.57 O ATOM 327 CB LEU A 19 10.224 1.840 -17.773 1.00 0.00 C ATOM 328 CG LEU A 19 9.405 1.529 -19.061 1.00 0.00 C ATOM 329 CD1 LEU A 19 10.098 2.114 -20.316 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.207 0.000 -19.244 1.00 0.00 C ATOM 0 H LEU A 19 7.746 1.029 -17.118 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.938 2.352 -15.667 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.946 2.627 -17.991 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.793 0.955 -17.490 1.00 0.00 H new ATOM 0 HG LEU A 19 8.429 1.999 -18.944 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.505 1.882 -21.201 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.187 3.195 -20.212 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.091 1.677 -20.420 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.632 -0.186 -20.151 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.179 -0.486 -19.325 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.670 -0.403 -18.385 1.00 0.00 H new ATOM 342 N LYS A 20 7.428 3.784 -17.067 1.00 -0.73 N ATOM 343 CA LYS A 20 6.899 5.093 -17.383 1.00 0.36 C ATOM 344 C LYS A 20 5.403 5.039 -17.258 1.00 0.57 C ATOM 345 O LYS A 20 4.835 3.971 -17.422 1.00 -0.57 O ATOM 346 CB LYS A 20 7.282 5.608 -18.790 1.00 0.00 C ATOM 347 CG LYS A 20 6.985 4.534 -19.868 1.00 0.00 C ATOM 348 CD LYS A 20 6.000 5.022 -20.955 1.00 0.00 C ATOM 349 CE LYS A 20 5.551 3.821 -21.825 1.00 0.50 C ATOM 350 NZ LYS A 20 5.117 4.262 -23.164 1.00 -0.85 N ATOM 0 H LYS A 20 6.737 3.038 -16.986 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.342 5.797 -16.679 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.725 6.518 -19.013 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.340 5.869 -18.811 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.920 4.235 -20.341 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.574 3.647 -19.385 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.133 5.492 -20.490 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.476 5.778 -21.579 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.373 3.112 -21.922 1.00 0.50 H new ATOM 0 HE3 LYS A 20 4.734 3.296 -21.330 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 4.822 3.436 -23.723 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 4.317 4.920 -23.070 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 5.905 4.742 -23.644 1.00 -0.85 H new ATOM 364 N CYS A 21 4.766 6.176 -16.942 1.00 -0.73 N ATOM 365 CA CYS A 21 3.344 6.137 -16.670 1.00 0.36 C ATOM 366 C CYS A 21 2.589 5.656 -17.884 1.00 0.57 C ATOM 367 O CYS A 21 2.867 6.141 -18.968 1.00 -0.57 O ATOM 368 CB CYS A 21 2.899 7.546 -16.226 1.00 0.05 C ATOM 369 SG CYS A 21 1.222 7.391 -15.610 1.00 -1.05 S ATOM 0 H CYS A 21 5.203 7.095 -16.873 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.125 5.431 -15.869 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.561 7.934 -15.452 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.941 8.245 -17.061 1.00 0.05 H new ATOM 0 HG CYS A 21 1.157 6.397 -14.774 1.00 -1.05 H new ATOM 374 N PHE A 22 1.631 4.712 -17.727 1.00 -0.73 N ATOM 375 CA PHE A 22 0.892 4.215 -18.887 1.00 0.36 C ATOM 376 C PHE A 22 -0.349 5.050 -19.144 1.00 0.57 C ATOM 377 O PHE A 22 -1.184 4.653 -19.939 1.00 -0.57 O ATOM 378 CB PHE A 22 0.504 2.726 -18.665 1.00 0.14 C ATOM 379 CG PHE A 22 0.748 1.834 -19.895 1.00 -0.14 C ATOM 380 CD1 PHE A 22 0.455 2.263 -21.195 1.00 -0.15 C ATOM 381 CD2 PHE A 22 1.275 0.551 -19.714 1.00 -0.15 C ATOM 382 CE1 PHE A 22 0.711 1.444 -22.295 1.00 -0.15 C ATOM 383 CE2 PHE A 22 1.498 -0.282 -20.812 1.00 -0.15 C ATOM 384 CZ PHE A 22 1.245 0.171 -22.106 1.00 -0.15 C ATOM 0 H PHE A 22 1.365 4.297 -16.834 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.535 4.292 -19.764 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.074 2.333 -17.823 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.549 2.671 -18.390 1.00 0.14 H new ATOM 0 HD1 PHE A 22 0.025 3.242 -21.348 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 1.511 0.203 -18.719 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 0.495 1.797 -23.293 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 1.869 -1.284 -20.658 1.00 -0.15 H new ATOM 0 HZ PHE A 22 1.461 -0.460 -22.955 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.502 6.209 -18.473 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.655 7.075 -18.677 1.00 0.36 C ATOM 396 C ARG A 23 -1.202 8.368 -19.299 1.00 0.57 C ATOM 397 O ARG A 23 -1.721 8.715 -20.347 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.364 7.300 -17.320 1.00 0.00 C ATOM 399 CG ARG A 23 -3.475 8.376 -17.437 1.00 0.00 C ATOM 400 CD ARG A 23 -4.778 8.033 -16.659 1.00 0.33 C ATOM 401 NE ARG A 23 -4.784 8.567 -15.302 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.851 8.651 -14.543 1.00 1.20 C ATOM 403 NH1 ARG A 23 -7.017 8.180 -14.909 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -5.756 9.227 -13.370 1.00 -0.97 N ATOM 0 H ARG A 23 0.166 6.558 -17.786 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.370 6.613 -19.357 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.798 6.362 -16.974 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.633 7.608 -16.572 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.086 9.326 -17.071 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.720 8.517 -18.490 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.635 8.428 -17.204 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.897 6.950 -16.619 1.00 0.33 H new ATOM 0 HE ARG A 23 -3.899 8.897 -14.917 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -7.122 7.726 -15.816 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.820 8.267 -14.287 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -4.861 9.603 -13.057 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.577 9.299 -12.769 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.247 9.090 -18.679 1.00 -0.73 N ATOM 419 CA CYS A 24 0.251 10.311 -19.294 1.00 0.36 C ATOM 420 C CYS A 24 1.578 10.083 -19.987 1.00 0.57 C ATOM 421 O CYS A 24 2.010 10.992 -20.677 1.00 -0.57 O ATOM 422 CB CYS A 24 0.327 11.395 -18.194 1.00 0.05 C ATOM 423 SG CYS A 24 1.731 11.063 -17.126 1.00 -1.05 S ATOM 0 H CYS A 24 0.176 8.850 -17.782 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.426 10.646 -20.080 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.426 12.382 -18.647 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.594 11.402 -17.611 1.00 0.05 H new ATOM 0 HG CYS A 24 1.336 11.028 -15.888 1.00 -1.05 H new ATOM 428 N GLY A 25 2.268 8.923 -19.840 1.00 -0.73 N ATOM 429 CA GLY A 25 3.564 8.744 -20.495 1.00 0.36 C ATOM 430 C GLY A 25 4.725 9.191 -19.636 1.00 0.57 C ATOM 431 O GLY A 25 5.797 8.621 -19.745 1.00 -0.57 O ATOM 0 H GLY A 25 1.950 8.126 -19.288 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.693 7.693 -20.753 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.573 9.305 -21.430 1.00 0.36 H new ATOM 435 N ALA A 26 4.552 10.232 -18.800 1.00 -0.73 N ATOM 436 CA ALA A 26 5.659 10.749 -18.006 1.00 0.36 C ATOM 437 C ALA A 26 6.233 9.688 -17.104 1.00 0.57 C ATOM 438 O ALA A 26 5.503 8.792 -16.714 1.00 -0.57 O ATOM 439 CB ALA A 26 5.237 11.950 -17.118 1.00 0.00 C ATOM 0 H ALA A 26 3.666 10.719 -18.665 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.408 11.078 -18.727 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.097 12.299 -16.546 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.869 12.758 -17.750 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.449 11.637 -16.434 1.00 0.00 H new ATOM 445 N ASP A 27 7.536 9.772 -16.761 1.00 -0.73 N ATOM 446 CA ASP A 27 8.124 8.763 -15.894 1.00 0.36 C ATOM 447 C ASP A 27 8.086 9.190 -14.450 1.00 0.57 C ATOM 448 O ASP A 27 8.070 10.378 -14.170 1.00 -0.57 O ATOM 449 CB ASP A 27 9.565 8.415 -16.336 1.00 -0.11 C ATOM 450 CG ASP A 27 10.187 7.427 -15.389 1.00 0.91 C ATOM 451 OD1 ASP A 27 9.473 6.494 -14.929 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.384 7.617 -15.044 1.00 -0.90 O ATOM 0 H ASP A 27 8.173 10.508 -17.066 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.521 7.860 -15.986 1.00 0.36 H new ATOM 0 HB2 ASP A 27 9.552 8.001 -17.344 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.169 9.322 -16.372 1.00 -0.11 H new ATOM 457 N LYS A 28 8.090 8.219 -13.515 1.00 -0.73 N ATOM 458 CA LYS A 28 8.143 8.562 -12.100 1.00 0.36 C ATOM 459 C LYS A 28 9.347 9.403 -11.752 1.00 0.57 C ATOM 460 O LYS A 28 9.295 10.090 -10.744 1.00 -0.57 O ATOM 461 CB LYS A 28 8.176 7.283 -11.230 1.00 0.00 C ATOM 462 CG LYS A 28 9.301 6.280 -11.629 1.00 0.00 C ATOM 463 CD LYS A 28 10.159 5.850 -10.417 1.00 0.00 C ATOM 464 CE LYS A 28 9.334 4.970 -9.442 1.00 0.50 C ATOM 465 NZ LYS A 28 9.837 5.042 -8.053 1.00 -0.85 N ATOM 0 H LYS A 28 8.058 7.220 -13.716 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.243 9.142 -11.895 1.00 0.36 H new ATOM 0 HB2 LYS A 28 8.309 7.568 -10.186 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.211 6.780 -11.302 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.853 5.398 -12.086 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.943 6.738 -12.382 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.033 5.297 -10.762 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.527 6.733 -9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.291 5.287 -9.465 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.360 3.935 -9.781 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.253 4.437 -7.441 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.824 4.714 -8.024 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 9.788 6.025 -7.717 1.00 -0.85 H new ATOM 479 N PHE A 29 10.426 9.364 -12.564 1.00 -0.73 N ATOM 480 CA PHE A 29 11.601 10.185 -12.314 1.00 0.36 C ATOM 481 C PHE A 29 11.608 11.372 -13.252 1.00 0.57 C ATOM 482 O PHE A 29 12.650 11.989 -13.403 1.00 -0.57 O ATOM 483 CB PHE A 29 12.874 9.299 -12.474 1.00 0.14 C ATOM 484 CG PHE A 29 13.698 9.225 -11.184 1.00 -0.14 C ATOM 485 CD1 PHE A 29 14.097 10.398 -10.536 1.00 -0.15 C ATOM 486 CD2 PHE A 29 14.065 7.986 -10.648 1.00 -0.15 C ATOM 487 CE1 PHE A 29 14.818 10.334 -9.342 1.00 -0.15 C ATOM 488 CE2 PHE A 29 14.817 7.921 -9.473 1.00 -0.15 C ATOM 489 CZ PHE A 29 15.188 9.095 -8.815 1.00 -0.15 C ATOM 0 H PHE A 29 10.495 8.771 -13.391 1.00 -0.73 H new ATOM 0 HA PHE A 29 11.586 10.580 -11.298 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.578 8.293 -12.772 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.494 9.700 -13.276 1.00 0.14 H new ATOM 0 HD1 PHE A 29 13.846 11.359 -10.961 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 13.765 7.075 -11.145 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 15.090 11.243 -8.826 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 15.112 6.962 -9.073 1.00 -0.15 H new ATOM 0 HZ PHE A 29 15.760 9.045 -7.900 1.00 -0.15 H new ATOM 499 N ASP A 30 10.466 11.726 -13.889 1.00 -0.73 N ATOM 500 CA ASP A 30 10.447 12.882 -14.777 1.00 0.36 C ATOM 501 C ASP A 30 9.043 13.446 -14.900 1.00 0.57 C ATOM 502 O ASP A 30 8.689 13.970 -15.944 1.00 -0.57 O ATOM 503 CB ASP A 30 10.987 12.425 -16.156 1.00 -0.11 C ATOM 504 CG ASP A 30 11.754 13.520 -16.848 1.00 0.91 C ATOM 505 OD1 ASP A 30 11.152 14.577 -17.175 1.00 -0.90 O ATOM 506 OD2 ASP A 30 12.980 13.330 -17.078 1.00 -0.90 O ATOM 0 H ASP A 30 9.576 11.235 -13.800 1.00 -0.73 H new ATOM 0 HA ASP A 30 11.073 13.678 -14.375 1.00 0.36 H new ATOM 0 HB2 ASP A 30 11.633 11.557 -16.024 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 10.155 12.110 -16.786 1.00 -0.11 H new