USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 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 60:sc= -0.494 USER MOD Set 1.2: A 10 CYS SG : rot -80:sc= -0.0988 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.8 X(o=-0.55,f=-0.87) USER MOD Set 1.4: A 21 CYS SG : rot 167:sc= 0.691 USER MOD Set 1.5: A 24 CYS SG : rot 160:sc= 0.147 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0055) 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= -0.0441 K(o=-0.044,f=-0.58) 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 4.287 -2.901 -3.976 1.00 -0.73 N ATOM 50 CA GLU A 3 5.264 -2.784 -5.052 1.00 0.36 C ATOM 51 C GLU A 3 4.704 -1.939 -6.179 1.00 0.57 C ATOM 52 O GLU A 3 4.527 -2.424 -7.286 1.00 -0.57 O ATOM 53 CB GLU A 3 5.747 -4.209 -5.461 1.00 0.00 C ATOM 54 CG GLU A 3 7.198 -4.278 -6.006 1.00 -0.11 C ATOM 55 CD GLU A 3 8.023 -5.349 -5.357 1.00 0.91 C ATOM 56 OE1 GLU A 3 7.605 -6.535 -5.415 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.101 -5.007 -4.799 1.00 -0.90 O ATOM 0 HA GLU A 3 6.156 -2.250 -4.725 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.669 -4.865 -4.594 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.071 -4.602 -6.220 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.167 -4.454 -7.081 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.682 -3.313 -5.854 1.00 -0.11 H new ATOM 64 N ASP A 4 4.438 -0.636 -5.918 1.00 -0.73 N ATOM 65 CA ASP A 4 3.888 0.229 -6.960 1.00 0.36 C ATOM 66 C ASP A 4 4.322 1.656 -6.719 1.00 0.57 C ATOM 67 O ASP A 4 4.957 1.904 -5.707 1.00 -0.57 O ATOM 68 CB ASP A 4 2.342 0.149 -6.959 1.00 -0.11 C ATOM 69 CG ASP A 4 1.813 -1.257 -6.969 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.731 -1.857 -5.863 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.449 -1.757 -8.067 1.00 -0.90 O ATOM 0 H ASP A 4 4.594 -0.182 -5.018 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.260 -0.105 -7.929 1.00 0.36 H new ATOM 0 HB2 ASP A 4 1.960 0.666 -6.078 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 1.958 0.679 -7.831 1.00 -0.11 H new ATOM 76 N TRP A 5 3.990 2.597 -7.630 1.00 -0.73 N ATOM 77 CA TRP A 5 4.329 4.001 -7.420 1.00 0.36 C ATOM 78 C TRP A 5 3.265 4.881 -8.027 1.00 0.57 C ATOM 79 O TRP A 5 2.463 4.354 -8.780 1.00 -0.57 O ATOM 80 CB TRP A 5 5.700 4.298 -8.063 1.00 0.18 C ATOM 81 CG TRP A 5 5.712 3.839 -9.490 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.177 2.671 -9.950 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.232 4.601 -10.687 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.047 2.604 -11.250 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.503 3.740 -11.733 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.672 5.863 -10.870 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.237 4.103 -13.046 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.374 6.213 -12.184 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.709 5.379 -13.250 1.00 -0.15 C ATOM 0 H TRP A 5 3.496 2.404 -8.501 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.384 4.207 -6.351 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.909 5.367 -8.015 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.489 3.794 -7.504 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.601 1.892 -9.333 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.319 1.803 -11.820 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.480 6.530 -10.042 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.429 3.431 -13.869 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 3.873 7.149 -12.382 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.556 5.729 -14.260 1.00 -0.15 H new ATOM 100 N LEU A 6 3.255 6.196 -7.694 1.00 -0.73 N ATOM 101 CA LEU A 6 2.237 7.106 -8.212 1.00 0.36 C ATOM 102 C LEU A 6 2.860 8.137 -9.115 1.00 0.57 C ATOM 103 O LEU A 6 3.873 8.702 -8.738 1.00 -0.57 O ATOM 104 CB LEU A 6 1.531 7.899 -7.091 1.00 0.00 C ATOM 105 CG LEU A 6 0.847 6.954 -6.066 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.538 7.028 -4.682 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.652 7.323 -5.932 1.00 0.00 C ATOM 0 H LEU A 6 3.938 6.633 -7.075 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.521 6.476 -8.739 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.257 8.529 -6.578 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.785 8.563 -7.528 1.00 0.00 H new ATOM 0 HG LEU A 6 0.939 5.931 -6.432 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.035 6.355 -3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.583 6.733 -4.781 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.483 8.048 -4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.128 6.657 -5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.744 8.354 -5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.141 7.218 -6.901 1.00 0.00 H new ATOM 119 N CYS A 7 2.286 8.382 -10.310 1.00 -0.73 N ATOM 120 CA CYS A 7 2.907 9.343 -11.207 1.00 0.36 C ATOM 121 C CYS A 7 2.951 10.721 -10.600 1.00 0.57 C ATOM 122 O CYS A 7 2.107 11.037 -9.780 1.00 -0.57 O ATOM 123 CB CYS A 7 2.122 9.346 -12.543 1.00 0.05 C ATOM 124 SG CYS A 7 2.952 10.328 -13.813 1.00 -1.05 S ATOM 0 H CYS A 7 1.432 7.944 -10.655 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.941 9.051 -11.387 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.004 8.322 -12.896 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.121 9.743 -12.374 1.00 0.05 H new ATOM 0 HG CYS A 7 4.135 9.838 -14.037 1.00 -1.05 H new ATOM 129 N ASN A 8 3.933 11.554 -11.016 1.00 -0.73 N ATOM 130 CA ASN A 8 4.043 12.908 -10.480 1.00 0.36 C ATOM 131 C ASN A 8 3.356 13.899 -11.397 1.00 0.57 C ATOM 132 O ASN A 8 3.680 15.075 -11.354 1.00 -0.57 O ATOM 133 CB ASN A 8 5.546 13.253 -10.272 1.00 0.06 C ATOM 134 CG ASN A 8 5.836 13.598 -8.834 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.640 12.753 -7.977 1.00 -0.57 O ATOM 136 ND2 ASN A 8 6.313 14.817 -8.518 1.00 -0.80 N ATOM 0 H ASN A 8 4.642 11.309 -11.707 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.540 12.967 -9.515 1.00 0.36 H new ATOM 0 HB2 ASN A 8 6.161 12.406 -10.576 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.820 14.092 -10.912 1.00 0.06 H new ATOM 0 HD21 ASN A 8 6.518 15.048 -7.546 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 6.470 15.509 -9.251 1.00 -0.80 H new ATOM 143 N LYS A 9 2.400 13.437 -12.231 1.00 -0.73 N ATOM 144 CA LYS A 9 1.738 14.304 -13.197 1.00 0.36 C ATOM 145 C LYS A 9 0.254 14.036 -13.157 1.00 0.57 C ATOM 146 O LYS A 9 -0.506 14.944 -12.864 1.00 -0.57 O ATOM 147 CB LYS A 9 2.309 14.015 -14.611 1.00 0.00 C ATOM 148 CG LYS A 9 3.056 15.225 -15.215 1.00 0.00 C ATOM 149 CD LYS A 9 2.121 16.451 -15.407 1.00 0.00 C ATOM 150 CE LYS A 9 2.480 17.234 -16.697 1.00 0.50 C ATOM 151 NZ LYS A 9 2.054 18.654 -16.650 1.00 -0.85 N ATOM 0 H LYS A 9 2.078 12.469 -12.246 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.915 15.352 -12.955 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.989 13.165 -14.556 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.494 13.729 -15.275 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.886 15.500 -14.564 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.485 14.943 -16.176 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.085 16.117 -15.458 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.201 17.111 -14.544 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.558 17.189 -16.855 1.00 0.50 H new ATOM 0 HE3 LYS A 9 2.012 16.748 -17.553 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 2.320 19.126 -17.538 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 1.022 18.703 -16.528 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 2.520 19.130 -15.852 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.172 12.789 -13.443 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.583 12.446 -13.320 1.00 0.36 C ATOM 167 C CYS A 10 -1.895 11.705 -12.033 1.00 0.57 C ATOM 168 O CYS A 10 -3.055 11.399 -11.807 1.00 -0.57 O ATOM 169 CB CYS A 10 -1.958 11.587 -14.541 1.00 0.05 C ATOM 170 SG CYS A 10 -1.015 10.064 -14.483 1.00 -1.05 S ATOM 0 H CYS A 10 0.432 12.027 -13.752 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.170 13.364 -13.287 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.026 11.370 -14.537 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.746 12.128 -15.463 1.00 0.05 H new ATOM 0 HG CYS A 10 0.187 10.281 -14.928 1.00 -1.05 H new ATOM 175 N CYS A 11 -0.906 11.397 -11.164 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.197 10.694 -9.916 1.00 0.36 C ATOM 177 C CYS A 11 -1.744 9.298 -10.108 1.00 0.57 C ATOM 178 O CYS A 11 -2.319 8.740 -9.188 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.117 11.577 -9.033 1.00 0.23 C ATOM 180 SG CYS A 11 -1.572 11.548 -7.292 1.00 -0.41 S ATOM 0 H CYS A 11 0.078 11.623 -11.308 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.250 10.535 -9.400 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.109 12.602 -9.404 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.145 11.221 -9.102 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.359 12.297 -6.578 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.558 8.712 -11.305 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.084 7.388 -11.584 1.00 0.36 C ATOM 188 C LEU A 12 -1.123 6.380 -10.992 1.00 0.57 C ATOM 189 O LEU A 12 0.076 6.532 -11.171 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.201 7.186 -13.120 1.00 0.00 C ATOM 191 CG LEU A 12 -2.886 5.830 -13.476 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.442 5.940 -13.506 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.308 5.162 -14.756 1.00 0.00 C ATOM 0 H LEU A 12 -1.051 9.140 -12.080 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.075 7.263 -11.148 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.774 8.007 -13.552 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.208 7.220 -13.568 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.638 5.152 -12.659 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.871 4.970 -13.758 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.804 6.253 -12.526 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.740 6.674 -14.254 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.830 4.224 -14.944 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.443 5.829 -15.607 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.245 4.964 -14.615 1.00 0.00 H new ATOM 205 N ASN A 13 -1.640 5.352 -10.283 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.762 4.330 -9.720 1.00 0.36 C ATOM 207 C ASN A 13 -0.143 3.501 -10.817 1.00 0.57 C ATOM 208 O ASN A 13 -0.694 3.467 -11.906 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.489 3.360 -8.746 1.00 0.06 C ATOM 210 CG ASN A 13 -0.715 3.237 -7.460 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.147 2.382 -7.352 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.993 4.089 -6.455 1.00 -0.80 N ATOM 0 H ASN A 13 -2.634 5.218 -10.096 1.00 -0.73 H new ATOM 0 HA ASN A 13 -0.003 4.876 -9.159 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.495 3.726 -8.540 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.596 2.379 -9.210 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.477 4.028 -5.577 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.719 4.795 -6.572 1.00 -0.80 H new ATOM 219 N ASN A 14 0.980 2.803 -10.547 1.00 -0.73 N ATOM 220 CA ASN A 14 1.548 1.929 -11.565 1.00 0.36 C ATOM 221 C ASN A 14 2.477 0.903 -10.961 1.00 0.57 C ATOM 222 O ASN A 14 3.110 1.190 -9.958 1.00 -0.57 O ATOM 223 CB ASN A 14 2.365 2.731 -12.602 1.00 0.06 C ATOM 224 CG ASN A 14 1.515 3.348 -13.679 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.453 4.563 -13.772 1.00 -0.57 O ATOM 226 ND2 ASN A 14 0.848 2.538 -14.526 1.00 -0.80 N ATOM 0 H ASN A 14 1.488 2.831 -9.663 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.702 1.436 -12.044 1.00 0.36 H new ATOM 0 HB2 ASN A 14 2.918 3.518 -12.089 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.102 2.072 -13.062 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.273 2.938 -15.268 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 0.918 1.525 -14.425 1.00 -0.80 H new ATOM 233 N PHE A 15 2.551 -0.294 -11.586 1.00 -0.73 N ATOM 234 CA PHE A 15 3.339 -1.382 -11.016 1.00 0.36 C ATOM 235 C PHE A 15 4.786 -0.966 -10.863 1.00 0.57 C ATOM 236 O PHE A 15 5.296 -0.263 -11.722 1.00 -0.57 O ATOM 237 CB PHE A 15 3.272 -2.699 -11.856 1.00 0.14 C ATOM 238 CG PHE A 15 2.684 -3.879 -11.065 1.00 -0.14 C ATOM 239 CD1 PHE A 15 3.417 -4.469 -10.031 1.00 -0.15 C ATOM 240 CD2 PHE A 15 1.418 -4.389 -11.375 1.00 -0.15 C ATOM 241 CE1 PHE A 15 2.888 -5.534 -9.300 1.00 -0.15 C ATOM 242 CE2 PHE A 15 0.905 -5.484 -10.675 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.637 -6.055 -9.632 1.00 -0.15 C ATOM 0 H PHE A 15 2.082 -0.517 -12.464 1.00 -0.73 H new ATOM 0 HA PHE A 15 2.899 -1.592 -10.041 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.667 -2.527 -12.746 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.274 -2.959 -12.197 1.00 0.14 H new ATOM 0 HD1 PHE A 15 4.403 -4.097 -9.795 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 0.834 -3.933 -12.161 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 3.447 -5.955 -8.477 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 -0.060 -5.890 -10.941 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.237 -6.896 -9.085 1.00 -0.15 H new ATOM 253 N ARG A 16 5.478 -1.411 -9.792 1.00 -0.73 N ATOM 254 CA ARG A 16 6.907 -1.123 -9.664 1.00 0.36 C ATOM 255 C ARG A 16 7.702 -1.591 -10.845 1.00 0.57 C ATOM 256 O ARG A 16 8.715 -0.995 -11.177 1.00 -0.57 O ATOM 257 CB ARG A 16 7.577 -1.751 -8.416 1.00 0.00 C ATOM 258 CG ARG A 16 7.831 -0.746 -7.261 1.00 0.00 C ATOM 259 CD ARG A 16 9.103 -1.084 -6.432 1.00 0.33 C ATOM 260 NE ARG A 16 10.099 -0.047 -6.674 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.006 1.170 -6.192 1.00 1.20 C ATOM 262 NH1 ARG A 16 9.001 1.581 -5.459 1.00 -0.97 N ATOM 263 NH2 ARG A 16 10.964 2.021 -6.461 1.00 -0.97 N ATOM 0 H ARG A 16 5.077 -1.955 -9.028 1.00 -0.73 H new ATOM 0 HA ARG A 16 6.923 -0.036 -9.581 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.947 -2.560 -8.047 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.527 -2.196 -8.712 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.929 0.258 -7.675 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.965 -0.734 -6.599 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.861 -1.137 -5.371 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.494 -2.060 -6.719 1.00 0.33 H new ATOM 0 HE ARG A 16 10.910 -0.279 -7.247 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 8.238 0.942 -5.236 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 8.982 2.540 -5.111 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.758 1.732 -7.033 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 10.917 2.973 -6.099 1.00 -0.97 H new ATOM 277 N LYS A 17 7.247 -2.674 -11.486 1.00 -0.73 N ATOM 278 CA LYS A 17 7.964 -3.139 -12.656 1.00 0.36 C ATOM 279 C LYS A 17 8.005 -2.052 -13.714 1.00 0.57 C ATOM 280 O LYS A 17 8.887 -2.095 -14.558 1.00 -0.57 O ATOM 281 CB LYS A 17 7.234 -4.373 -13.253 1.00 0.00 C ATOM 282 CG LYS A 17 8.229 -5.434 -13.795 1.00 0.00 C ATOM 283 CD LYS A 17 7.606 -6.252 -14.961 1.00 0.00 C ATOM 284 CE LYS A 17 8.377 -5.991 -16.285 1.00 0.50 C ATOM 285 NZ LYS A 17 7.567 -6.213 -17.501 1.00 -0.85 N ATOM 0 H LYS A 17 6.424 -3.216 -11.223 1.00 -0.73 H new ATOM 0 HA LYS A 17 8.979 -3.402 -12.359 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.603 -4.826 -12.488 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.575 -4.049 -14.059 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.138 -4.940 -14.140 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.519 -6.109 -12.989 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.633 -7.315 -14.722 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.558 -5.979 -15.084 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.742 -4.964 -16.285 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.252 -6.640 -16.319 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 8.146 -6.020 -18.343 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 7.239 -7.200 -17.524 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 6.745 -5.575 -17.492 1.00 -0.85 H new ATOM 299 N ARG A 18 7.051 -1.089 -13.703 1.00 -0.73 N ATOM 300 CA ARG A 18 6.979 -0.087 -14.762 1.00 0.36 C ATOM 301 C ARG A 18 7.884 1.087 -14.429 1.00 0.57 C ATOM 302 O ARG A 18 7.888 1.507 -13.283 1.00 -0.57 O ATOM 303 CB ARG A 18 5.496 0.351 -15.013 1.00 0.00 C ATOM 304 CG ARG A 18 4.944 0.114 -16.449 1.00 0.00 C ATOM 305 CD ARG A 18 5.170 1.330 -17.386 1.00 0.33 C ATOM 306 NE ARG A 18 5.192 0.975 -18.805 1.00 -0.84 N ATOM 307 CZ ARG A 18 6.208 0.400 -19.404 1.00 1.20 C ATOM 308 NH1 ARG A 18 7.291 0.030 -18.774 1.00 -0.97 N ATOM 309 NH2 ARG A 18 6.156 0.175 -20.689 1.00 -0.97 N ATOM 0 H ARG A 18 6.338 -0.996 -12.980 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.338 -0.522 -15.695 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.857 -0.181 -14.308 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.409 1.413 -14.783 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.425 -0.765 -16.878 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.877 -0.103 -16.393 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.381 2.063 -17.215 1.00 0.33 H new ATOM 0 HD3 ARG A 18 6.113 1.810 -17.125 1.00 0.33 H new ATOM 0 HE ARG A 18 4.366 1.188 -19.364 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 7.375 0.185 -17.769 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 8.053 -0.413 -19.287 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 5.329 0.446 -21.221 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 6.942 -0.272 -21.161 1.00 -0.97 H new ATOM 323 N LEU A 19 8.647 1.623 -15.417 1.00 -0.73 N ATOM 324 CA LEU A 19 9.536 2.763 -15.203 1.00 0.36 C ATOM 325 C LEU A 19 8.925 4.024 -15.765 1.00 0.57 C ATOM 326 O LEU A 19 9.651 4.942 -16.100 1.00 -0.57 O ATOM 327 CB LEU A 19 10.913 2.490 -15.866 1.00 0.00 C ATOM 328 CG LEU A 19 11.749 1.500 -15.001 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.432 0.414 -15.868 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.807 2.253 -14.144 1.00 0.00 C ATOM 0 H LEU A 19 8.654 1.270 -16.374 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.679 2.900 -14.131 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.767 2.076 -16.864 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.458 3.427 -15.986 1.00 0.00 H new ATOM 0 HG LEU A 19 11.052 1.001 -14.328 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.005 -0.256 -15.227 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.672 -0.156 -16.402 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.100 0.889 -16.586 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.374 1.535 -13.552 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.486 2.798 -14.800 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.304 2.955 -13.479 1.00 0.00 H new ATOM 342 N LYS A 20 7.590 4.116 -15.895 1.00 -0.73 N ATOM 343 CA LYS A 20 7.013 5.308 -16.494 1.00 0.36 C ATOM 344 C LYS A 20 5.519 5.201 -16.502 1.00 0.57 C ATOM 345 O LYS A 20 5.005 4.114 -16.306 1.00 -0.57 O ATOM 346 CB LYS A 20 7.456 5.535 -17.962 1.00 0.00 C ATOM 347 CG LYS A 20 7.309 4.242 -18.800 1.00 0.00 C ATOM 348 CD LYS A 20 7.957 4.397 -20.198 1.00 0.00 C ATOM 349 CE LYS A 20 7.272 5.492 -21.056 1.00 0.50 C ATOM 350 NZ LYS A 20 7.797 5.516 -22.439 1.00 -0.85 N ATOM 0 H LYS A 20 6.921 3.403 -15.603 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.366 6.143 -15.889 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.856 6.329 -18.406 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.493 5.869 -17.984 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.774 3.410 -18.272 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.253 3.998 -18.912 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.013 4.641 -20.080 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.907 3.444 -20.725 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.197 5.316 -21.079 1.00 0.50 H new ATOM 0 HE3 LYS A 20 7.426 6.466 -20.592 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 7.314 6.261 -22.981 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 8.819 5.709 -22.419 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 7.628 4.595 -22.891 1.00 -0.85 H new ATOM 364 N CYS A 21 4.820 6.330 -16.702 1.00 -0.73 N ATOM 365 CA CYS A 21 3.376 6.300 -16.619 1.00 0.36 C ATOM 366 C CYS A 21 2.760 5.988 -17.954 1.00 0.57 C ATOM 367 O CYS A 21 3.117 6.621 -18.933 1.00 -0.57 O ATOM 368 CB CYS A 21 2.927 7.671 -16.098 1.00 0.05 C ATOM 369 SG CYS A 21 1.179 7.460 -15.739 1.00 -1.05 S ATOM 0 H CYS A 21 5.227 7.241 -16.915 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.046 5.511 -15.943 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.484 7.960 -15.207 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.089 8.451 -16.842 1.00 0.05 H new ATOM 0 HG CYS A 21 0.758 8.464 -15.028 1.00 -1.05 H new ATOM 374 N PHE A 22 1.829 5.012 -18.007 1.00 -0.73 N ATOM 375 CA PHE A 22 1.204 4.661 -19.276 1.00 0.36 C ATOM 376 C PHE A 22 0.084 5.620 -19.625 1.00 0.57 C ATOM 377 O PHE A 22 -0.349 5.630 -20.765 1.00 -0.57 O ATOM 378 CB PHE A 22 0.683 3.206 -19.133 1.00 0.14 C ATOM 379 CG PHE A 22 0.634 2.463 -20.470 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.815 2.269 -21.193 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.570 1.958 -20.967 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.791 1.602 -22.419 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.590 1.263 -22.179 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.588 1.091 -22.908 1.00 -0.15 C ATOM 0 H PHE A 22 1.508 4.472 -17.203 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.923 4.732 -20.092 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.326 2.660 -18.442 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.315 3.223 -18.694 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.751 2.637 -20.801 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.486 2.105 -20.414 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.701 1.482 -22.988 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.519 0.858 -22.553 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.568 0.563 -23.850 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.397 6.426 -18.655 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.483 7.362 -18.911 1.00 0.36 C ATOM 396 C ARG A 23 -0.976 8.584 -19.639 1.00 0.57 C ATOM 397 O ARG A 23 -1.398 8.829 -20.757 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.124 7.824 -17.570 1.00 0.00 C ATOM 399 CG ARG A 23 -3.598 8.259 -17.742 1.00 0.00 C ATOM 400 CD ARG A 23 -4.095 9.152 -16.563 1.00 0.33 C ATOM 401 NE ARG A 23 -5.175 8.581 -15.759 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.881 9.266 -14.886 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.751 10.552 -14.680 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.777 8.631 -14.173 1.00 -0.97 N ATOM 0 H ARG A 23 -0.045 6.439 -17.698 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.224 6.850 -19.525 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.070 7.012 -16.845 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.548 8.654 -17.162 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.706 8.806 -18.679 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.229 7.373 -17.815 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.250 9.364 -15.908 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.431 10.106 -16.968 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.394 7.592 -15.883 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -5.067 11.088 -15.214 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.334 11.019 -13.985 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -6.914 7.628 -14.302 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -7.338 9.139 -13.489 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.078 9.369 -19.006 1.00 -0.73 N ATOM 419 CA CYS A 24 0.418 10.581 -19.637 1.00 0.36 C ATOM 420 C CYS A 24 1.626 10.224 -20.469 1.00 0.57 C ATOM 421 O CYS A 24 1.971 11.010 -21.337 1.00 -0.57 O ATOM 422 CB CYS A 24 0.704 11.687 -18.584 1.00 0.05 C ATOM 423 SG CYS A 24 1.780 11.133 -17.229 1.00 -1.05 S ATOM 0 H CYS A 24 0.303 9.180 -18.079 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.339 11.003 -20.297 1.00 0.36 H new ATOM 0 HB2 CYS A 24 1.167 12.540 -19.080 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.241 12.035 -18.168 1.00 0.05 H new ATOM 0 HG CYS A 24 2.311 12.167 -16.646 1.00 -1.05 H new ATOM 428 N GLY A 25 2.283 9.060 -20.241 1.00 -0.73 N ATOM 429 CA GLY A 25 3.469 8.730 -21.014 1.00 0.36 C ATOM 430 C GLY A 25 4.715 9.230 -20.326 1.00 0.57 C ATOM 431 O GLY A 25 5.794 8.865 -20.766 1.00 -0.57 O ATOM 0 H GLY A 25 2.010 8.364 -19.547 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.531 7.650 -21.149 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.395 9.172 -22.008 1.00 0.36 H new ATOM 435 N ALA A 26 4.606 10.069 -19.270 1.00 -0.73 N ATOM 436 CA ALA A 26 5.796 10.672 -18.691 1.00 0.36 C ATOM 437 C ALA A 26 6.434 9.729 -17.705 1.00 0.57 C ATOM 438 O ALA A 26 5.765 8.837 -17.207 1.00 -0.57 O ATOM 439 CB ALA A 26 5.463 12.011 -17.989 1.00 0.00 C ATOM 0 H ALA A 26 3.727 10.329 -18.823 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.494 10.873 -19.504 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.373 12.437 -17.567 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.040 12.706 -18.714 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.741 11.834 -17.192 1.00 0.00 H new ATOM 445 N ASP A 27 7.740 9.912 -17.419 1.00 -0.73 N ATOM 446 CA ASP A 27 8.412 8.995 -16.510 1.00 0.36 C ATOM 447 C ASP A 27 7.901 9.181 -15.099 1.00 0.57 C ATOM 448 O ASP A 27 7.120 10.087 -14.860 1.00 -0.57 O ATOM 449 CB ASP A 27 9.951 9.139 -16.588 1.00 -0.11 C ATOM 450 CG ASP A 27 10.629 7.849 -16.213 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.665 7.546 -14.986 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.112 7.136 -17.134 1.00 -0.90 O ATOM 0 H ASP A 27 8.322 10.661 -17.794 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.178 7.977 -16.821 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.243 9.428 -17.598 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.280 9.935 -15.921 1.00 -0.11 H new ATOM 457 N LYS A 28 8.341 8.347 -14.136 1.00 -0.73 N ATOM 458 CA LYS A 28 7.834 8.442 -12.771 1.00 0.36 C ATOM 459 C LYS A 28 8.183 9.797 -12.211 1.00 0.57 C ATOM 460 O LYS A 28 7.300 10.485 -11.728 1.00 -0.57 O ATOM 461 CB LYS A 28 8.503 7.395 -11.842 1.00 0.00 C ATOM 462 CG LYS A 28 8.230 5.945 -12.301 1.00 0.00 C ATOM 463 CD LYS A 28 9.320 4.952 -11.828 1.00 0.00 C ATOM 464 CE LYS A 28 9.204 4.459 -10.367 1.00 0.50 C ATOM 465 NZ LYS A 28 10.036 5.216 -9.416 1.00 -0.85 N ATOM 0 H LYS A 28 9.035 7.614 -14.283 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.758 8.273 -12.808 1.00 0.36 H new ATOM 0 HB2 LYS A 28 9.579 7.569 -11.817 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.135 7.527 -10.825 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.261 5.624 -11.918 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.168 5.918 -13.389 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.301 4.083 -12.486 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.294 5.426 -11.954 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.162 4.522 -10.054 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.486 3.407 -10.325 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.907 4.830 -8.459 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.036 5.136 -9.690 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 9.753 6.217 -9.427 1.00 -0.85 H new ATOM 479 N PHE A 29 9.480 10.178 -12.281 1.00 -0.73 N ATOM 480 CA PHE A 29 9.918 11.467 -11.751 1.00 0.36 C ATOM 481 C PHE A 29 10.080 12.435 -12.903 1.00 0.57 C ATOM 482 O PHE A 29 10.824 13.395 -12.790 1.00 -0.57 O ATOM 483 CB PHE A 29 11.240 11.279 -10.948 1.00 0.14 C ATOM 484 CG PHE A 29 11.086 11.760 -9.500 1.00 -0.14 C ATOM 485 CD1 PHE A 29 11.215 13.118 -9.198 1.00 -0.15 C ATOM 486 CD2 PHE A 29 10.824 10.848 -8.473 1.00 -0.15 C ATOM 487 CE1 PHE A 29 11.111 13.558 -7.876 1.00 -0.15 C ATOM 488 CE2 PHE A 29 10.724 11.287 -7.151 1.00 -0.15 C ATOM 489 CZ PHE A 29 10.869 12.642 -6.851 1.00 -0.15 C ATOM 0 H PHE A 29 10.222 9.613 -12.694 1.00 -0.73 H new ATOM 0 HA PHE A 29 9.178 11.877 -11.064 1.00 0.36 H new ATOM 0 HB2 PHE A 29 11.526 10.227 -10.956 1.00 0.14 H new ATOM 0 HB3 PHE A 29 12.044 11.832 -11.433 1.00 0.14 H new ATOM 0 HD1 PHE A 29 11.396 13.830 -9.989 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 10.699 9.800 -8.703 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 11.218 14.608 -7.647 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 10.534 10.577 -6.360 1.00 -0.15 H new ATOM 0 HZ PHE A 29 10.794 12.981 -5.828 1.00 -0.15 H new ATOM 499 N ASP A 30 9.381 12.202 -14.034 1.00 -0.73 N ATOM 500 CA ASP A 30 9.520 13.075 -15.190 1.00 0.36 C ATOM 501 C ASP A 30 10.959 13.167 -15.657 1.00 0.57 C ATOM 502 O ASP A 30 11.327 12.406 -16.537 1.00 -0.57 O ATOM 503 CB ASP A 30 8.785 14.418 -14.933 1.00 -0.11 C ATOM 504 CG ASP A 30 7.799 14.717 -16.028 1.00 0.91 C ATOM 505 OD1 ASP A 30 6.633 14.253 -15.922 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.183 15.425 -16.996 1.00 -0.90 O ATOM 0 H ASP A 30 8.729 11.428 -14.159 1.00 -0.73 H new ATOM 0 HA ASP A 30 9.016 12.643 -16.054 1.00 0.36 H new ATOM 0 HB2 ASP A 30 8.266 14.374 -13.975 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 9.513 15.227 -14.865 1.00 -0.11 H new