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 179:sc= 0.19 USER MOD Set 1.2: A 10 CYS SG : rot -149:sc= -0.222 USER MOD Set 1.3: A 14 ASN : amide:sc= 1.08 K(o=1,f=-7!) USER MOD Set 1.4: A 21 CYS SG : rot -171:sc= 0.559 USER MOD Set 1.5: A 24 CYS SG : rot 140:sc= -0.591 USER MOD Single : A 8 ASN : amide:sc= -0.298 K(o=-0.3,f=-2.9!) 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= -0.856 K(o=-0.86,f=-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+ -142:sc= 0.00591 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.290 -2.744 -4.320 1.00 -0.73 N ATOM 50 CA GLU A 3 5.403 -2.523 -5.232 1.00 0.36 C ATOM 51 C GLU A 3 4.967 -1.646 -6.382 1.00 0.57 C ATOM 52 O GLU A 3 4.918 -2.078 -7.523 1.00 -0.57 O ATOM 53 CB GLU A 3 5.989 -3.891 -5.682 1.00 0.00 C ATOM 54 CG GLU A 3 7.488 -3.826 -6.069 1.00 -0.11 C ATOM 55 CD GLU A 3 8.323 -4.933 -5.497 1.00 0.91 C ATOM 56 OE1 GLU A 3 7.786 -6.050 -5.278 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.537 -4.675 -5.276 1.00 -0.90 O ATOM 0 HA GLU A 3 6.207 -1.987 -4.728 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.861 -4.614 -4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.418 -4.259 -6.534 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.572 -3.848 -7.156 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.896 -2.871 -5.737 1.00 -0.11 H new ATOM 64 N ASP A 4 4.646 -0.371 -6.083 1.00 -0.73 N ATOM 65 CA ASP A 4 4.183 0.541 -7.119 1.00 0.36 C ATOM 66 C ASP A 4 4.535 1.958 -6.757 1.00 0.57 C ATOM 67 O ASP A 4 5.142 2.172 -5.719 1.00 -0.57 O ATOM 68 CB ASP A 4 2.663 0.342 -7.335 1.00 -0.11 C ATOM 69 CG ASP A 4 1.881 0.353 -6.059 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.350 0.972 -5.070 1.00 -0.90 O ATOM 71 OD2 ASP A 4 0.789 -0.279 -6.039 1.00 -0.90 O ATOM 0 H ASP A 4 4.701 0.034 -5.148 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.682 0.324 -8.063 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.289 1.129 -7.990 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.496 -0.605 -7.848 1.00 -0.11 H new ATOM 76 N TRP A 5 4.176 2.928 -7.626 1.00 -0.73 N ATOM 77 CA TRP A 5 4.444 4.322 -7.330 1.00 0.36 C ATOM 78 C TRP A 5 3.353 5.186 -7.905 1.00 0.57 C ATOM 79 O TRP A 5 2.601 4.700 -8.734 1.00 -0.57 O ATOM 80 CB TRP A 5 5.800 4.716 -7.950 1.00 0.18 C ATOM 81 CG TRP A 5 5.910 4.251 -9.374 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.440 3.101 -9.815 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.472 5.002 -10.589 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.387 3.048 -11.122 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.838 4.175 -11.632 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.871 6.249 -10.779 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.655 4.560 -12.953 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.687 6.637 -12.100 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.068 5.812 -13.164 1.00 -0.15 C ATOM 0 H TRP A 5 3.709 2.761 -8.517 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.477 4.466 -6.250 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.919 5.799 -7.909 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.610 4.284 -7.362 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.852 2.329 -9.182 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.716 2.261 -11.682 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.568 6.872 -9.951 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.951 3.926 -13.776 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.240 7.597 -12.311 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.904 6.151 -14.176 1.00 -0.15 H new ATOM 100 N LEU A 6 3.291 6.458 -7.449 1.00 -0.73 N ATOM 101 CA LEU A 6 2.257 7.386 -7.887 1.00 0.36 C ATOM 102 C LEU A 6 2.837 8.419 -8.815 1.00 0.57 C ATOM 103 O LEU A 6 3.830 9.038 -8.466 1.00 -0.57 O ATOM 104 CB LEU A 6 1.582 8.034 -6.654 1.00 0.00 C ATOM 105 CG LEU A 6 0.885 9.385 -6.959 1.00 0.00 C ATOM 106 CD1 LEU A 6 -0.253 9.190 -7.989 1.00 0.00 C ATOM 107 CD2 LEU A 6 0.323 9.981 -5.647 1.00 0.00 C ATOM 0 H LEU A 6 3.951 6.852 -6.778 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.493 6.844 -8.444 1.00 0.36 H new ATOM 0 HB2 LEU A 6 0.846 7.340 -6.248 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.334 8.190 -5.880 1.00 0.00 H new ATOM 0 HG LEU A 6 1.615 10.073 -7.385 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.730 10.149 -8.190 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.159 8.789 -8.915 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.991 8.495 -7.589 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.167 10.931 -5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.399 9.289 -5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.139 10.143 -4.942 1.00 0.00 H new ATOM 119 N CYS A 7 2.229 8.609 -10.004 1.00 -0.73 N ATOM 120 CA CYS A 7 2.726 9.629 -10.908 1.00 0.36 C ATOM 121 C CYS A 7 2.472 11.034 -10.403 1.00 0.57 C ATOM 122 O CYS A 7 1.434 11.302 -9.823 1.00 -0.57 O ATOM 123 CB CYS A 7 2.039 9.429 -12.278 1.00 0.05 C ATOM 124 SG CYS A 7 2.778 10.578 -13.453 1.00 -1.05 S ATOM 0 H CYS A 7 1.422 8.083 -10.339 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.808 9.521 -10.988 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.166 8.402 -12.620 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.967 9.607 -12.195 1.00 0.05 H new ATOM 0 HG CYS A 7 2.234 10.412 -14.622 1.00 -1.05 H new ATOM 129 N ASN A 8 3.415 11.967 -10.654 1.00 -0.73 N ATOM 130 CA ASN A 8 3.258 13.360 -10.230 1.00 0.36 C ATOM 131 C ASN A 8 2.704 14.216 -11.344 1.00 0.57 C ATOM 132 O ASN A 8 3.033 15.387 -11.431 1.00 -0.57 O ATOM 133 CB ASN A 8 4.617 13.910 -9.724 1.00 0.06 C ATOM 134 CG ASN A 8 5.746 13.536 -10.652 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.557 13.542 -11.857 1.00 -0.57 O ATOM 136 ND2 ASN A 8 6.930 13.177 -10.117 1.00 -0.80 N ATOM 0 H ASN A 8 4.287 11.774 -11.147 1.00 -0.73 H new ATOM 0 HA ASN A 8 2.538 13.395 -9.412 1.00 0.36 H new ATOM 0 HB2 ASN A 8 4.561 14.995 -9.636 1.00 0.06 H new ATOM 0 HB3 ASN A 8 4.820 13.519 -8.727 1.00 0.06 H new ATOM 0 HD21 ASN A 8 7.701 12.899 -10.724 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.055 13.183 -9.105 1.00 -0.80 H new ATOM 143 N LYS A 9 1.839 13.635 -12.199 1.00 -0.73 N ATOM 144 CA LYS A 9 1.271 14.368 -13.323 1.00 0.36 C ATOM 145 C LYS A 9 -0.181 13.988 -13.491 1.00 0.57 C ATOM 146 O LYS A 9 -1.032 14.858 -13.404 1.00 -0.57 O ATOM 147 CB LYS A 9 2.050 14.034 -14.625 1.00 0.00 C ATOM 148 CG LYS A 9 2.417 15.310 -15.416 1.00 0.00 C ATOM 149 CD LYS A 9 3.740 15.905 -14.878 1.00 0.00 C ATOM 150 CE LYS A 9 3.967 17.324 -15.448 1.00 0.50 C ATOM 151 NZ LYS A 9 5.292 17.854 -15.057 1.00 -0.85 N ATOM 0 H LYS A 9 1.527 12.667 -12.125 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.348 15.437 -13.127 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.959 13.487 -14.375 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.446 13.378 -15.252 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.519 15.074 -16.475 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.616 16.045 -15.329 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.712 15.944 -13.789 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.574 15.259 -15.152 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.889 17.298 -16.535 1.00 0.50 H new ATOM 0 HE3 LYS A 9 3.185 17.992 -15.088 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 5.416 18.807 -15.454 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 5.355 17.900 -14.020 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 6.038 17.228 -15.422 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.483 12.695 -13.733 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.876 12.271 -13.828 1.00 0.36 C ATOM 167 C CYS A 10 -2.372 11.704 -12.521 1.00 0.57 C ATOM 168 O CYS A 10 -3.532 11.330 -12.443 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.061 11.236 -14.950 1.00 0.05 C ATOM 170 SG CYS A 10 -0.991 9.841 -14.653 1.00 -1.05 S ATOM 0 H CYS A 10 0.205 11.953 -13.862 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.466 13.157 -14.064 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.100 10.909 -14.990 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.831 11.686 -15.916 1.00 0.05 H new ATOM 0 HG CYS A 10 -0.632 9.320 -15.789 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.524 11.624 -11.474 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.988 11.122 -10.193 1.00 0.36 C ATOM 177 C CYS A 11 -2.307 9.640 -10.274 1.00 0.57 C ATOM 178 O CYS A 11 -2.939 9.115 -9.370 1.00 -0.57 O ATOM 179 CB CYS A 11 -3.174 11.960 -9.649 1.00 0.23 C ATOM 180 SG CYS A 11 -2.765 12.781 -8.071 1.00 -0.41 S ATOM 0 H CYS A 11 -0.541 11.896 -11.501 1.00 -0.73 H new ATOM 0 HA CYS A 11 -1.179 11.233 -9.471 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.455 12.712 -10.387 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -4.040 11.313 -9.507 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.789 13.469 -7.662 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.884 8.941 -11.351 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.251 7.549 -11.538 1.00 0.36 C ATOM 188 C LEU A 12 -1.142 6.663 -11.035 1.00 0.57 C ATOM 189 O LEU A 12 0.020 6.933 -11.302 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.509 7.271 -13.040 1.00 0.00 C ATOM 191 CG LEU A 12 -3.238 5.912 -13.281 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.488 6.123 -14.164 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.315 4.827 -13.903 1.00 0.00 C ATOM 0 H LEU A 12 -1.295 9.327 -12.088 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.161 7.338 -10.977 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -3.108 8.080 -13.458 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.559 7.269 -13.574 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.540 5.541 -12.301 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.986 5.167 -14.324 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.173 6.810 -13.667 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.188 6.541 -15.125 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.881 3.906 -14.046 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.941 5.176 -14.865 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.475 4.637 -13.235 1.00 0.00 H new ATOM 205 N ASN A 13 -1.509 5.601 -10.291 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.511 4.696 -9.749 1.00 0.36 C ATOM 207 C ASN A 13 -0.023 3.712 -10.773 1.00 0.57 C ATOM 208 O ASN A 13 -0.782 3.365 -11.663 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.058 3.971 -8.498 1.00 0.06 C ATOM 210 CG ASN A 13 -0.267 2.735 -8.178 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.639 2.818 -7.367 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.597 1.584 -8.802 1.00 -0.80 N ATOM 0 H ASN A 13 -2.474 5.363 -10.062 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.349 5.298 -9.454 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.033 4.649 -7.645 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.102 3.702 -8.661 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.078 0.729 -8.602 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.365 1.570 -9.473 1.00 -0.80 H new ATOM 219 N ASN A 14 1.242 3.252 -10.641 1.00 -0.73 N ATOM 220 CA ASN A 14 1.764 2.287 -11.588 1.00 0.36 C ATOM 221 C ASN A 14 2.733 1.339 -10.938 1.00 0.57 C ATOM 222 O ASN A 14 3.456 1.734 -10.038 1.00 -0.57 O ATOM 223 CB ASN A 14 2.546 2.982 -12.716 1.00 0.06 C ATOM 224 CG ASN A 14 1.598 3.791 -13.548 1.00 0.57 C ATOM 225 OD1 ASN A 14 0.818 3.221 -14.298 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.638 5.124 -13.421 1.00 -0.80 N ATOM 0 H ASN A 14 1.890 3.533 -9.905 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.896 1.753 -11.974 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.319 3.625 -12.296 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.050 2.240 -13.336 1.00 0.06 H new ATOM 0 HD21 ASN A 14 1.000 5.707 -13.963 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 2.306 5.556 -12.782 1.00 -0.80 H new ATOM 233 N PHE A 15 2.735 0.083 -11.429 1.00 -0.73 N ATOM 234 CA PHE A 15 3.608 -0.935 -10.869 1.00 0.36 C ATOM 235 C PHE A 15 5.047 -0.477 -10.837 1.00 0.57 C ATOM 236 O PHE A 15 5.482 0.280 -11.690 1.00 -0.57 O ATOM 237 CB PHE A 15 3.474 -2.292 -11.618 1.00 0.14 C ATOM 238 CG PHE A 15 2.769 -3.343 -10.755 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.373 -3.379 -10.698 1.00 -0.15 C ATOM 240 CD2 PHE A 15 3.515 -4.275 -10.030 1.00 -0.15 C ATOM 241 CE1 PHE A 15 0.727 -4.368 -9.955 1.00 -0.15 C ATOM 242 CE2 PHE A 15 2.870 -5.265 -9.286 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.476 -5.319 -9.260 1.00 -0.15 C ATOM 0 H PHE A 15 2.147 -0.235 -12.200 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.285 -1.095 -9.840 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.916 -2.145 -12.542 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.464 -2.654 -11.898 1.00 0.14 H new ATOM 0 HD1 PHE A 15 0.793 -2.640 -11.230 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 4.594 -4.230 -10.045 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -0.352 -4.398 -9.918 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 3.449 -5.988 -8.731 1.00 -0.15 H new ATOM 0 HZ PHE A 15 0.976 -6.097 -8.702 1.00 -0.15 H new ATOM 253 N ARG A 16 5.826 -0.960 -9.851 1.00 -0.73 N ATOM 254 CA ARG A 16 7.243 -0.609 -9.796 1.00 0.36 C ATOM 255 C ARG A 16 8.007 -1.088 -10.996 1.00 0.57 C ATOM 256 O ARG A 16 9.034 -0.523 -11.338 1.00 -0.57 O ATOM 257 CB ARG A 16 7.944 -1.156 -8.532 1.00 0.00 C ATOM 258 CG ARG A 16 8.216 -0.057 -7.481 1.00 0.00 C ATOM 259 CD ARG A 16 9.215 -0.568 -6.405 1.00 0.33 C ATOM 260 NE ARG A 16 10.345 0.332 -6.190 1.00 -0.84 N ATOM 261 CZ ARG A 16 11.155 0.229 -5.165 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.058 -0.712 -4.260 1.00 -0.97 N ATOM 263 NH2 ARG A 16 12.112 1.115 -5.049 1.00 -0.97 N ATOM 0 H ARG A 16 5.503 -1.576 -9.105 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.252 0.481 -9.773 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.325 -1.935 -8.086 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.887 -1.622 -8.817 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.621 0.829 -7.969 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.281 0.240 -7.006 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.684 -0.705 -5.463 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.591 -1.546 -6.704 1.00 0.33 H new ATOM 0 HE ARG A 16 10.511 1.075 -6.869 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.322 -1.415 -4.332 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.718 -0.742 -3.483 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 12.209 1.855 -5.744 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 12.761 1.065 -4.263 1.00 -0.97 H new ATOM 277 N LYS A 17 7.488 -2.145 -11.631 1.00 -0.73 N ATOM 278 CA LYS A 17 8.092 -2.634 -12.853 1.00 0.36 C ATOM 279 C LYS A 17 7.914 -1.679 -14.005 1.00 0.57 C ATOM 280 O LYS A 17 8.643 -1.774 -14.981 1.00 -0.57 O ATOM 281 CB LYS A 17 7.432 -3.991 -13.232 1.00 0.00 C ATOM 282 CG LYS A 17 8.365 -5.164 -12.855 1.00 0.00 C ATOM 283 CD LYS A 17 8.015 -6.419 -13.690 1.00 0.00 C ATOM 284 CE LYS A 17 9.274 -7.282 -14.000 1.00 0.50 C ATOM 285 NZ LYS A 17 9.220 -8.628 -13.392 1.00 -0.85 N ATOM 0 H LYS A 17 6.667 -2.663 -11.318 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.161 -2.745 -12.670 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.478 -4.096 -12.716 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.221 -4.014 -14.301 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.403 -4.882 -13.028 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.268 -5.387 -11.792 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.286 -7.022 -13.150 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.546 -6.113 -14.625 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.381 -7.382 -15.080 1.00 0.50 H new ATOM 0 HE3 LYS A 17 10.161 -6.762 -13.638 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 10.084 -9.153 -13.634 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 9.147 -8.539 -12.358 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 8.391 -9.140 -13.755 1.00 -0.85 H new ATOM 299 N ARG A 18 6.933 -0.765 -13.915 1.00 -0.73 N ATOM 300 CA ARG A 18 6.682 0.127 -15.029 1.00 0.36 C ATOM 301 C ARG A 18 7.848 1.085 -15.158 1.00 0.57 C ATOM 302 O ARG A 18 8.188 1.745 -14.189 1.00 -0.57 O ATOM 303 CB ARG A 18 5.357 0.922 -14.834 1.00 0.00 C ATOM 304 CG ARG A 18 4.421 0.905 -16.070 1.00 0.00 C ATOM 305 CD ARG A 18 3.246 -0.088 -15.852 1.00 0.33 C ATOM 306 NE ARG A 18 2.076 0.553 -15.241 1.00 -0.84 N ATOM 307 CZ ARG A 18 1.057 -0.102 -14.742 1.00 1.20 C ATOM 308 NH1 ARG A 18 0.971 -1.407 -14.766 1.00 -0.97 N ATOM 309 NH2 ARG A 18 0.077 0.577 -14.199 1.00 -0.97 N ATOM 0 H ARG A 18 6.326 -0.636 -13.106 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.578 -0.466 -15.938 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.821 0.509 -13.980 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.599 1.956 -14.589 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.030 1.906 -16.250 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.986 0.619 -16.957 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.960 -0.523 -16.809 1.00 0.33 H new ATOM 0 HD3 ARG A 18 3.580 -0.908 -15.217 1.00 0.33 H new ATOM 0 HE ARG A 18 2.055 1.572 -15.202 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 1.718 -1.960 -15.186 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 0.157 -1.872 -14.364 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.117 1.596 -14.171 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 -0.726 0.087 -13.805 1.00 -0.97 H new ATOM 323 N LEU A 19 8.452 1.187 -16.360 1.00 -0.73 N ATOM 324 CA LEU A 19 9.535 2.141 -16.574 1.00 0.36 C ATOM 325 C LEU A 19 8.960 3.480 -16.953 1.00 0.57 C ATOM 326 O LEU A 19 9.736 4.352 -17.300 1.00 -0.57 O ATOM 327 CB LEU A 19 10.401 1.652 -17.762 1.00 0.00 C ATOM 328 CG LEU A 19 11.145 0.321 -17.446 1.00 0.00 C ATOM 329 CD1 LEU A 19 11.290 -0.511 -18.751 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.514 0.575 -16.744 1.00 0.00 C ATOM 0 H LEU A 19 8.207 0.627 -17.177 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.126 2.225 -15.662 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.766 1.511 -18.637 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.130 2.421 -18.017 1.00 0.00 H new ATOM 0 HG LEU A 19 10.554 -0.257 -16.736 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.811 -1.443 -18.532 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.301 -0.733 -19.153 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.860 0.059 -19.485 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.001 -0.379 -16.541 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.150 1.176 -17.394 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.349 1.105 -15.806 1.00 0.00 H new ATOM 342 N LYS A 20 7.622 3.670 -16.920 1.00 -0.73 N ATOM 343 CA LYS A 20 7.073 4.966 -17.253 1.00 0.36 C ATOM 344 C LYS A 20 5.585 4.935 -17.074 1.00 0.57 C ATOM 345 O LYS A 20 4.987 3.888 -17.247 1.00 -0.57 O ATOM 346 CB LYS A 20 7.379 5.365 -18.719 1.00 0.00 C ATOM 347 CG LYS A 20 8.309 6.592 -18.804 1.00 0.00 C ATOM 348 CD LYS A 20 9.014 6.702 -20.175 1.00 0.00 C ATOM 349 CE LYS A 20 10.526 6.381 -20.035 1.00 0.50 C ATOM 350 NZ LYS A 20 11.257 6.727 -21.272 1.00 -0.85 N ATOM 0 H LYS A 20 6.937 2.956 -16.672 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.535 5.698 -16.591 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.842 4.523 -19.234 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.445 5.582 -19.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.729 7.497 -18.623 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.060 6.531 -18.016 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.554 6.013 -20.884 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.885 7.707 -20.577 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.943 6.936 -19.195 1.00 0.50 H new ATOM 0 HE3 LYS A 20 10.658 5.322 -19.815 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 12.266 6.503 -21.153 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 10.872 6.179 -22.068 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 11.148 7.743 -21.467 1.00 -0.85 H new ATOM 364 N CYS A 21 4.997 6.086 -16.720 1.00 -0.73 N ATOM 365 CA CYS A 21 3.574 6.107 -16.471 1.00 0.36 C ATOM 366 C CYS A 21 2.796 5.585 -17.653 1.00 0.57 C ATOM 367 O CYS A 21 3.001 6.073 -18.751 1.00 -0.57 O ATOM 368 CB CYS A 21 3.208 7.565 -16.130 1.00 0.05 C ATOM 369 SG CYS A 21 1.583 7.438 -15.435 1.00 -1.05 S ATOM 0 H CYS A 21 5.476 6.979 -16.606 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.313 5.448 -15.643 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.914 8.000 -15.422 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.216 8.198 -17.017 1.00 0.05 H new ATOM 0 HG CYS A 21 1.084 8.628 -15.277 1.00 -1.05 H new ATOM 374 N PHE A 22 1.887 4.605 -17.450 1.00 -0.73 N ATOM 375 CA PHE A 22 1.114 4.074 -18.567 1.00 0.36 C ATOM 376 C PHE A 22 -0.135 4.888 -18.822 1.00 0.57 C ATOM 377 O PHE A 22 -0.943 4.484 -19.642 1.00 -0.57 O ATOM 378 CB PHE A 22 0.724 2.615 -18.221 1.00 0.14 C ATOM 379 CG PHE A 22 0.773 1.727 -19.462 1.00 -0.14 C ATOM 380 CD1 PHE A 22 2.007 1.253 -19.920 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.402 1.382 -20.132 1.00 -0.15 C ATOM 382 CE1 PHE A 22 2.061 0.418 -21.037 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.345 0.545 -21.248 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.884 0.064 -21.700 1.00 -0.15 C ATOM 0 H PHE A 22 1.682 4.183 -16.544 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.718 4.118 -19.473 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.402 2.224 -17.462 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.279 2.594 -17.794 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.917 1.533 -19.410 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.353 1.762 -19.788 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 3.012 0.046 -21.388 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.254 0.269 -21.762 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.925 -0.583 -22.564 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.302 6.026 -18.116 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.458 6.889 -18.296 1.00 0.36 C ATOM 396 C ARG A 23 -1.080 8.175 -18.972 1.00 0.57 C ATOM 397 O ARG A 23 -1.715 8.514 -19.957 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.037 7.198 -16.897 1.00 0.00 C ATOM 399 CG ARG A 23 -3.074 8.349 -16.874 1.00 0.00 C ATOM 400 CD ARG A 23 -4.333 8.032 -17.728 1.00 0.33 C ATOM 401 NE ARG A 23 -5.579 7.930 -16.971 1.00 -0.84 N ATOM 402 CZ ARG A 23 -6.752 7.778 -17.531 1.00 1.20 C ATOM 403 NH1 ARG A 23 -6.926 7.751 -18.828 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -7.798 7.650 -16.752 1.00 -0.97 N ATOM 0 H ARG A 23 0.361 6.358 -17.415 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.190 6.385 -18.927 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.505 6.296 -16.503 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.217 7.451 -16.225 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.376 8.541 -15.844 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.608 9.262 -17.245 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.447 8.809 -18.484 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.168 7.094 -18.257 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.532 7.980 -15.953 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -6.125 7.851 -19.452 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.862 7.630 -19.215 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -7.685 7.670 -15.739 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -8.725 7.530 -17.159 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.074 8.898 -18.441 1.00 -0.73 N ATOM 419 CA CYS A 24 0.385 10.111 -19.098 1.00 0.36 C ATOM 420 C CYS A 24 1.618 9.846 -19.925 1.00 0.57 C ATOM 421 O CYS A 24 1.946 10.692 -20.740 1.00 -0.57 O ATOM 422 CB CYS A 24 0.635 11.218 -18.049 1.00 0.05 C ATOM 423 SG CYS A 24 2.110 11.029 -17.042 1.00 -1.05 S ATOM 0 H CYS A 24 0.418 8.661 -17.580 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.392 10.455 -19.780 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.693 12.175 -18.567 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.229 11.265 -17.387 1.00 0.05 H new ATOM 0 HG CYS A 24 2.675 12.188 -16.878 1.00 -1.05 H new ATOM 428 N GLY A 25 2.332 8.708 -19.737 1.00 -0.73 N ATOM 429 CA GLY A 25 3.553 8.463 -20.496 1.00 0.36 C ATOM 430 C GLY A 25 4.780 8.925 -19.748 1.00 0.57 C ATOM 431 O GLY A 25 5.835 8.337 -19.909 1.00 -0.57 O ATOM 0 H GLY A 25 2.080 7.970 -19.079 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.639 7.398 -20.713 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.495 8.980 -21.454 1.00 0.36 H new ATOM 435 N ALA A 26 4.657 10.004 -18.954 1.00 -0.73 N ATOM 436 CA ALA A 26 5.799 10.565 -18.248 1.00 0.36 C ATOM 437 C ALA A 26 6.423 9.574 -17.296 1.00 0.57 C ATOM 438 O ALA A 26 5.739 8.724 -16.749 1.00 -0.57 O ATOM 439 CB ALA A 26 5.405 11.836 -17.452 1.00 0.00 C ATOM 0 H ALA A 26 3.778 10.496 -18.792 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.528 10.824 -19.016 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.282 12.229 -16.937 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.019 12.590 -18.138 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.637 11.584 -16.721 1.00 0.00 H new ATOM 445 N ASP A 27 7.750 9.666 -17.090 1.00 -0.73 N ATOM 446 CA ASP A 27 8.409 8.754 -16.171 1.00 0.36 C ATOM 447 C ASP A 27 8.103 9.057 -14.732 1.00 0.57 C ATOM 448 O ASP A 27 7.783 10.185 -14.394 1.00 -0.57 O ATOM 449 CB ASP A 27 9.930 8.710 -16.447 1.00 -0.11 C ATOM 450 CG ASP A 27 10.664 7.629 -15.718 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.970 7.864 -14.520 1.00 -0.90 O ATOM 452 OD2 ASP A 27 10.957 6.567 -16.321 1.00 -0.90 O ATOM 0 H ASP A 27 8.362 10.347 -17.539 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.004 7.759 -16.354 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.088 8.580 -17.518 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.363 9.672 -16.175 1.00 -0.11 H new ATOM 457 N LYS A 28 8.221 8.030 -13.868 1.00 -0.73 N ATOM 458 CA LYS A 28 8.020 8.254 -12.446 1.00 0.36 C ATOM 459 C LYS A 28 8.991 9.267 -11.892 1.00 0.57 C ATOM 460 O LYS A 28 8.718 9.797 -10.827 1.00 -0.57 O ATOM 461 CB LYS A 28 8.192 6.931 -11.664 1.00 0.00 C ATOM 462 CG LYS A 28 9.541 6.211 -11.940 1.00 0.00 C ATOM 463 CD LYS A 28 10.263 5.830 -10.631 1.00 0.00 C ATOM 464 CE LYS A 28 9.507 4.706 -9.885 1.00 0.50 C ATOM 465 NZ LYS A 28 9.902 3.366 -10.365 1.00 -0.85 N ATOM 0 H LYS A 28 8.448 7.071 -14.130 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.007 8.638 -12.326 1.00 0.36 H new ATOM 0 HB2 LYS A 28 8.113 7.138 -10.597 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.373 6.259 -11.920 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.360 5.313 -12.530 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.184 6.859 -12.535 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.279 5.503 -10.854 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.344 6.707 -9.988 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.706 4.782 -8.816 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.434 4.838 -10.020 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.067 2.746 -10.391 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.304 3.444 -11.321 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.613 2.963 -9.722 1.00 -0.85 H new ATOM 479 N PHE A 29 10.115 9.538 -12.593 1.00 -0.73 N ATOM 480 CA PHE A 29 11.074 10.533 -12.139 1.00 0.36 C ATOM 481 C PHE A 29 11.104 11.706 -13.097 1.00 0.57 C ATOM 482 O PHE A 29 12.117 12.384 -13.155 1.00 -0.57 O ATOM 483 CB PHE A 29 12.465 9.840 -12.043 1.00 0.14 C ATOM 484 CG PHE A 29 13.028 9.886 -10.620 1.00 -0.14 C ATOM 485 CD1 PHE A 29 13.181 11.111 -9.966 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.400 8.703 -9.973 1.00 -0.15 C ATOM 487 CE1 PHE A 29 13.697 11.154 -8.670 1.00 -0.15 C ATOM 488 CE2 PHE A 29 13.928 8.747 -8.682 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.075 9.972 -8.030 1.00 -0.15 C ATOM 0 H PHE A 29 10.367 9.078 -13.468 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.793 10.926 -11.162 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.377 8.802 -12.365 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.162 10.328 -12.725 1.00 0.14 H new ATOM 0 HD1 PHE A 29 12.899 12.027 -10.464 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 13.278 7.754 -10.474 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 13.804 12.101 -8.162 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 14.223 7.833 -8.188 1.00 -0.15 H new ATOM 0 HZ PHE A 29 14.481 10.006 -7.030 1.00 -0.15 H new ATOM 499 N ASP A 30 10.012 11.970 -13.852 1.00 -0.73 N ATOM 500 CA ASP A 30 9.998 13.088 -14.800 1.00 0.36 C ATOM 501 C ASP A 30 8.948 14.070 -14.329 1.00 0.57 C ATOM 502 O ASP A 30 8.649 14.040 -13.147 1.00 -0.57 O ATOM 503 CB ASP A 30 9.682 12.521 -16.200 1.00 -0.11 C ATOM 504 CG ASP A 30 9.846 13.518 -17.305 1.00 0.91 C ATOM 505 OD1 ASP A 30 11.005 13.858 -17.654 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.790 13.994 -17.805 1.00 -0.90 O ATOM 0 H ASP A 30 9.148 11.430 -13.819 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.956 13.606 -14.855 1.00 0.36 H new ATOM 0 HB2 ASP A 30 10.333 11.668 -16.392 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 8.658 12.148 -16.208 1.00 -0.11 H new