USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 162:sc= 0.00962 USER MOD Set 1.2: A 10 CYS SG : rot -125:sc= 0.0144 USER MOD Set 1.3: A 14 ASN : amide:sc= 0.98 K(o=1.7,f=-4.4!) USER MOD Set 1.4: A 21 CYS SG : rot 10:sc= 0.597 USER MOD Set 1.5: A 24 CYS SG : rot -115:sc= 0.133 USER MOD Single : A 8 ASN : amide:sc= 0.068 X(o=0.068,f=-0.0029) 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= -0.281 K(o=-0.28,f=-6.4!) 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+ 175:sc= 0 (180deg=-0.00595) USER MOD ----------------------------------------------------------------- ATOM 64 N ASP A 4 -3.191 6.736 1.554 1.00 0.00 N ATOM 65 CA ASP A 4 -2.867 5.310 1.624 1.00 0.00 C ATOM 66 C ASP A 4 -3.550 4.488 0.553 1.00 0.00 C ATOM 67 O ASP A 4 -4.510 4.964 -0.030 1.00 0.00 O ATOM 68 CB ASP A 4 -3.257 4.771 3.025 1.00 0.00 C ATOM 69 CG ASP A 4 -4.667 5.150 3.391 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.581 4.952 2.548 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.873 5.648 4.531 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.795 5.213 1.453 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.156 3.686 3.039 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.568 5.165 3.772 1.00 0.00 H new ATOM 76 N TRP A 5 -3.058 3.252 0.288 1.00 0.00 N ATOM 77 CA TRP A 5 -3.611 2.428 -0.785 1.00 0.00 C ATOM 78 C TRP A 5 -3.849 1.026 -0.299 1.00 0.00 C ATOM 79 O TRP A 5 -3.314 0.677 0.740 1.00 0.00 O ATOM 80 CB TRP A 5 -2.658 2.402 -1.999 1.00 0.00 C ATOM 81 CG TRP A 5 -1.229 2.138 -1.610 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.326 3.083 -1.321 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.522 0.809 -1.489 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.825 2.529 -1.053 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.770 1.189 -1.172 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.880 -0.528 -1.639 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.797 0.253 -1.038 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.152 -1.472 -1.549 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.470 -1.085 -1.281 1.00 0.00 C ATOM 0 H TRP A 5 -2.290 2.820 0.802 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.561 2.866 -1.092 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.988 1.634 -2.698 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.717 3.356 -2.523 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.521 4.145 -1.311 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.662 3.047 -0.786 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.904 -0.823 -1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.798 0.548 -0.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.074 -2.519 -1.689 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.249 -1.833 -1.261 1.00 0.00 H new ATOM 100 N LEU A 6 -4.659 0.238 -1.045 1.00 0.00 N ATOM 101 CA LEU A 6 -5.116 -1.056 -0.549 1.00 0.00 C ATOM 102 C LEU A 6 -4.428 -2.120 -1.377 1.00 0.00 C ATOM 103 O LEU A 6 -4.597 -2.115 -2.586 1.00 0.00 O ATOM 104 CB LEU A 6 -6.673 -1.014 -0.623 1.00 0.00 C ATOM 105 CG LEU A 6 -7.407 -1.683 0.580 1.00 0.00 C ATOM 106 CD1 LEU A 6 -8.779 -1.001 0.832 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.606 -3.194 0.320 1.00 0.00 C ATOM 0 H LEU A 6 -4.998 0.481 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.861 -1.289 0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.991 0.026 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.992 -1.505 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.788 -1.558 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.275 -1.482 1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.625 0.055 1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.401 -1.096 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.119 -3.645 1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.204 -3.333 -0.581 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.635 -3.671 0.188 1.00 0.00 H new ATOM 119 N CYS A 7 -3.626 -3.018 -0.755 1.00 0.00 N ATOM 120 CA CYS A 7 -2.820 -3.955 -1.538 1.00 0.00 C ATOM 121 C CYS A 7 -3.713 -4.872 -2.328 1.00 0.00 C ATOM 122 O CYS A 7 -4.855 -5.047 -1.932 1.00 0.00 O ATOM 123 CB CYS A 7 -1.894 -4.745 -0.579 1.00 0.00 C ATOM 124 SG CYS A 7 -0.756 -5.926 -1.343 1.00 -1.00 S ATOM 0 H CYS A 7 -3.528 -3.105 0.257 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.200 -3.412 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.307 -4.028 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.520 -5.285 0.131 1.00 0.00 H new ATOM 0 HG CYS A 7 0.191 -6.221 -0.503 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.204 -5.449 -3.443 1.00 0.00 N ATOM 130 CA ASN A 8 -4.026 -6.326 -4.275 1.00 0.00 C ATOM 131 C ASN A 8 -3.579 -7.755 -4.070 1.00 0.00 C ATOM 132 O ASN A 8 -3.521 -8.515 -5.024 1.00 0.00 O ATOM 133 CB ASN A 8 -3.889 -5.856 -5.750 1.00 0.00 C ATOM 134 CG ASN A 8 -5.192 -5.967 -6.504 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.619 -4.980 -7.082 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.852 -7.142 -6.519 1.00 0.00 N ATOM 0 H ASN A 8 -2.247 -5.320 -3.773 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.080 -6.278 -4.003 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.546 -4.822 -5.770 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.128 -6.454 -6.252 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.735 -7.225 -7.023 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.469 -7.949 -6.026 1.00 0.00 H new ATOM 143 N LYS A 9 -3.253 -8.124 -2.810 1.00 0.00 N ATOM 144 CA LYS A 9 -2.681 -9.438 -2.531 1.00 0.00 C ATOM 145 C LYS A 9 -3.074 -9.836 -1.120 1.00 0.00 C ATOM 146 O LYS A 9 -3.753 -10.843 -0.987 1.00 0.00 O ATOM 147 CB LYS A 9 -1.157 -9.304 -2.809 1.00 0.00 C ATOM 148 CG LYS A 9 -0.443 -10.618 -3.231 1.00 0.00 C ATOM 149 CD LYS A 9 0.976 -10.241 -3.743 1.00 0.00 C ATOM 150 CE LYS A 9 1.865 -11.443 -4.165 1.00 0.00 C ATOM 151 NZ LYS A 9 1.306 -12.228 -5.289 1.00 1.00 N ATOM 0 H LYS A 9 -3.378 -7.532 -1.989 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.050 -10.249 -3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.011 -8.562 -3.594 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.673 -8.918 -1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.375 -11.305 -2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.009 -11.127 -4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.871 -9.570 -4.595 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.492 -9.685 -2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.851 -11.074 -4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.003 -12.101 -3.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.949 -13.013 -5.518 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 0.377 -12.609 -5.018 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 1.199 -11.614 -6.122 1.00 1.00 H new ATOM 165 N CYS A 10 -2.687 -9.066 -0.072 1.00 0.00 N ATOM 166 CA CYS A 10 -3.168 -9.323 1.286 1.00 0.00 C ATOM 167 C CYS A 10 -4.264 -8.373 1.734 1.00 0.00 C ATOM 168 O CYS A 10 -4.735 -8.528 2.850 1.00 0.00 O ATOM 169 CB CYS A 10 -1.974 -9.182 2.253 1.00 0.00 C ATOM 170 SG CYS A 10 -1.502 -7.434 2.327 1.00 -1.00 S ATOM 0 H CYS A 10 -2.050 -8.273 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.595 -10.326 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.244 -9.544 3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.135 -9.787 1.910 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.240 -7.313 2.041 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.688 -7.397 0.905 1.00 0.00 N ATOM 176 CA CYS A 11 -5.813 -6.534 1.250 1.00 0.00 C ATOM 177 C CYS A 11 -5.589 -5.657 2.462 1.00 0.00 C ATOM 178 O CYS A 11 -6.555 -5.386 3.157 1.00 0.00 O ATOM 179 CB CYS A 11 -7.128 -7.343 1.356 1.00 0.00 C ATOM 180 SG CYS A 11 -7.285 -8.439 -0.090 1.00 0.00 S ATOM 0 H CYS A 11 -4.265 -7.195 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.904 -5.833 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.133 -7.931 2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.981 -6.666 1.407 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.388 -9.120 -0.000 1.00 0.00 H new ATOM 186 N LEU A 12 -4.341 -5.194 2.721 1.00 0.00 N ATOM 187 CA LEU A 12 -4.084 -4.295 3.844 1.00 0.00 C ATOM 188 C LEU A 12 -4.013 -2.874 3.333 1.00 0.00 C ATOM 189 O LEU A 12 -3.562 -2.681 2.215 1.00 0.00 O ATOM 190 CB LEU A 12 -2.718 -4.642 4.503 1.00 0.00 C ATOM 191 CG LEU A 12 -2.349 -3.772 5.743 1.00 0.00 C ATOM 192 CD1 LEU A 12 -3.271 -4.036 6.969 1.00 0.00 C ATOM 193 CD2 LEU A 12 -0.879 -4.018 6.168 1.00 0.00 C ATOM 0 H LEU A 12 -3.516 -5.431 2.169 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.885 -4.404 4.575 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.731 -5.690 4.803 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.932 -4.535 3.755 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.489 -2.737 5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.963 -3.400 7.799 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.304 -3.811 6.703 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.193 -5.082 7.265 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.643 -3.401 7.035 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.745 -5.069 6.423 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.214 -3.757 5.345 1.00 0.00 H new ATOM 205 N ASN A 13 -4.426 -1.880 4.155 1.00 0.00 N ATOM 206 CA ASN A 13 -4.255 -0.485 3.765 1.00 0.00 C ATOM 207 C ASN A 13 -2.844 -0.065 4.121 1.00 0.00 C ATOM 208 O ASN A 13 -2.538 -0.095 5.301 1.00 0.00 O ATOM 209 CB ASN A 13 -5.313 0.366 4.513 1.00 0.00 C ATOM 210 CG ASN A 13 -5.331 1.783 4.005 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.891 2.664 4.724 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.840 2.020 2.777 1.00 0.00 N ATOM 0 H ASN A 13 -4.866 -2.024 5.064 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.398 -0.343 2.694 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.299 -0.081 4.386 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.097 0.363 5.581 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.869 2.972 2.412 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.196 1.247 2.215 1.00 0.00 H new ATOM 219 N ASN A 14 -1.983 0.313 3.141 1.00 0.00 N ATOM 220 CA ASN A 14 -0.586 0.649 3.434 1.00 0.00 C ATOM 221 C ASN A 14 -0.352 2.113 3.183 1.00 0.00 C ATOM 222 O ASN A 14 -1.032 2.665 2.335 1.00 0.00 O ATOM 223 CB ASN A 14 0.390 -0.130 2.523 1.00 0.00 C ATOM 224 CG ASN A 14 0.090 -1.596 2.703 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.695 -2.228 3.554 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.859 -2.160 1.932 1.00 0.00 N ATOM 0 H ASN A 14 -2.238 0.389 2.156 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.405 0.387 4.476 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.262 0.164 1.481 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.424 0.087 2.791 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.092 -3.146 2.050 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.345 -1.601 1.230 1.00 0.00 H new ATOM 233 N PHE A 15 0.599 2.758 3.898 1.00 0.00 N ATOM 234 CA PHE A 15 0.764 4.194 3.709 1.00 0.00 C ATOM 235 C PHE A 15 1.127 4.532 2.288 1.00 0.00 C ATOM 236 O PHE A 15 1.637 3.689 1.566 1.00 0.00 O ATOM 237 CB PHE A 15 1.831 4.827 4.640 1.00 0.00 C ATOM 238 CG PHE A 15 1.290 5.021 6.061 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.234 5.913 6.283 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.839 4.333 7.144 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.311 6.059 7.559 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.315 4.498 8.427 1.00 0.00 C ATOM 243 CZ PHE A 15 0.223 5.346 8.632 1.00 0.00 C ATOM 0 H PHE A 15 1.228 2.324 4.574 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.209 4.614 3.964 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.715 4.189 4.669 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.145 5.789 4.234 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.161 6.492 5.461 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.676 3.668 6.988 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.147 6.725 7.716 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.753 3.970 9.261 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.206 5.449 9.618 1.00 0.00 H new ATOM 253 N ARG A 16 0.856 5.795 1.890 1.00 0.00 N ATOM 254 CA ARG A 16 1.248 6.237 0.561 1.00 0.00 C ATOM 255 C ARG A 16 2.746 6.258 0.470 1.00 0.00 C ATOM 256 O ARG A 16 3.285 5.692 -0.467 1.00 0.00 O ATOM 257 CB ARG A 16 0.681 7.646 0.258 1.00 0.00 C ATOM 258 CG ARG A 16 1.244 8.266 -1.046 1.00 0.00 C ATOM 259 CD ARG A 16 0.897 7.463 -2.323 1.00 0.00 C ATOM 260 NE ARG A 16 1.453 8.178 -3.471 1.00 0.00 N ATOM 261 CZ ARG A 16 0.889 9.219 -4.045 1.00 1.00 C ATOM 262 NH1 ARG A 16 -0.258 9.735 -3.669 1.00 0.00 N ATOM 263 NH2 ARG A 16 1.510 9.779 -5.057 1.00 0.00 N ATOM 0 H ARG A 16 0.382 6.496 2.459 1.00 0.00 H new ATOM 0 HA ARG A 16 0.842 5.543 -0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.405 7.585 0.184 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.907 8.308 1.094 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.858 9.280 -1.150 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.328 8.344 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.311 6.456 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.183 7.358 -2.426 1.00 0.00 H new ATOM 0 HE ARG A 16 2.339 7.847 -3.853 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.769 9.327 -2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.638 10.544 -4.160 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.404 9.405 -5.377 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.099 10.588 -5.523 1.00 0.00 H new ATOM 277 N LYS A 17 3.412 6.921 1.441 1.00 0.00 N ATOM 278 CA LYS A 17 4.866 7.002 1.411 1.00 0.00 C ATOM 279 C LYS A 17 5.435 5.644 1.105 1.00 0.00 C ATOM 280 O LYS A 17 6.339 5.545 0.293 1.00 0.00 O ATOM 281 CB LYS A 17 5.476 7.413 2.776 1.00 0.00 C ATOM 282 CG LYS A 17 5.117 8.859 3.232 1.00 0.00 C ATOM 283 CD LYS A 17 4.209 8.880 4.498 1.00 0.00 C ATOM 284 CE LYS A 17 4.133 10.301 5.107 1.00 0.00 C ATOM 285 NZ LYS A 17 3.241 10.331 6.287 1.00 1.00 N ATOM 0 H LYS A 17 2.969 7.392 2.230 1.00 0.00 H new ATOM 0 HA LYS A 17 5.111 7.751 0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.138 6.710 3.538 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.561 7.322 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.035 9.409 3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.611 9.378 2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.207 8.539 4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.599 8.183 5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.132 10.630 5.394 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.770 11.002 4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.210 11.296 6.674 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 2.283 10.039 6.006 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 3.602 9.679 7.012 1.00 1.00 H new ATOM 299 N ARG A 18 4.890 4.590 1.746 1.00 0.00 N ATOM 300 CA ARG A 18 5.440 3.267 1.507 1.00 0.00 C ATOM 301 C ARG A 18 5.223 2.882 0.064 1.00 0.00 C ATOM 302 O ARG A 18 4.084 2.690 -0.327 1.00 0.00 O ATOM 303 CB ARG A 18 4.781 2.195 2.414 1.00 0.00 C ATOM 304 CG ARG A 18 5.202 2.283 3.906 1.00 0.00 C ATOM 305 CD ARG A 18 6.610 1.691 4.184 1.00 0.00 C ATOM 306 NE ARG A 18 6.659 0.250 3.946 1.00 0.00 N ATOM 307 CZ ARG A 18 7.765 -0.458 4.005 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.927 0.055 4.333 1.00 0.00 N ATOM 309 NH2 ARG A 18 7.703 -1.738 3.721 1.00 0.00 N ATOM 0 H ARG A 18 4.108 4.634 2.400 1.00 0.00 H new ATOM 0 HA ARG A 18 6.504 3.307 1.739 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.698 2.293 2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.035 1.206 2.033 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.186 3.327 4.220 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.467 1.756 4.515 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.343 2.188 3.549 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.892 1.897 5.217 1.00 0.00 H new ATOM 0 HE ARG A 18 5.788 -0.232 3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.001 1.047 4.557 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.756 -0.538 4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.811 -2.160 3.462 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.546 -2.310 3.759 1.00 0.00 H new ATOM 323 N LEU A 19 6.310 2.763 -0.733 1.00 0.00 N ATOM 324 CA LEU A 19 6.174 2.240 -2.087 1.00 0.00 C ATOM 325 C LEU A 19 5.803 0.774 -2.083 1.00 0.00 C ATOM 326 O LEU A 19 5.289 0.331 -3.100 1.00 0.00 O ATOM 327 CB LEU A 19 7.462 2.464 -2.929 1.00 0.00 C ATOM 328 CG LEU A 19 8.741 1.777 -2.352 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.379 0.810 -3.381 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.805 2.824 -1.926 1.00 0.00 C ATOM 0 H LEU A 19 7.260 3.017 -0.461 1.00 0.00 H new ATOM 0 HA LEU A 19 5.364 2.799 -2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.290 2.092 -3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.646 3.535 -3.011 1.00 0.00 H new ATOM 0 HG LEU A 19 8.420 1.212 -1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.266 0.350 -2.946 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.660 0.034 -3.645 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.660 1.365 -4.276 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.681 2.311 -1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.094 3.421 -2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.387 3.476 -1.158 1.00 0.00 H new ATOM 342 N LYS A 20 6.045 0.018 -0.983 1.00 0.00 N ATOM 343 CA LYS A 20 5.714 -1.404 -0.962 1.00 0.00 C ATOM 344 C LYS A 20 4.782 -1.721 0.171 1.00 0.00 C ATOM 345 O LYS A 20 4.618 -0.917 1.072 1.00 0.00 O ATOM 346 CB LYS A 20 6.998 -2.271 -0.871 1.00 0.00 C ATOM 347 CG LYS A 20 7.424 -2.775 -2.271 1.00 0.00 C ATOM 348 CD LYS A 20 8.826 -3.429 -2.228 1.00 0.00 C ATOM 349 CE LYS A 20 9.196 -4.012 -3.614 1.00 0.00 C ATOM 350 NZ LYS A 20 10.536 -4.636 -3.587 1.00 1.00 N ATOM 0 H LYS A 20 6.460 0.373 -0.121 1.00 0.00 H new ATOM 0 HA LYS A 20 5.207 -1.643 -1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.805 -1.687 -0.429 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.822 -3.121 -0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.694 -3.497 -2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.430 -1.942 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.569 -2.690 -1.928 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.842 -4.220 -1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.453 -4.752 -3.911 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.175 -3.220 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.760 -5.019 -4.528 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.246 -3.922 -3.326 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 10.546 -5.406 -2.888 1.00 1.00 H new ATOM 364 N CYS A 21 4.145 -2.908 0.125 1.00 0.00 N ATOM 365 CA CYS A 21 3.185 -3.238 1.167 1.00 0.00 C ATOM 366 C CYS A 21 3.956 -3.527 2.428 1.00 0.00 C ATOM 367 O CYS A 21 5.099 -3.937 2.307 1.00 0.00 O ATOM 368 CB CYS A 21 2.383 -4.482 0.722 1.00 0.00 C ATOM 369 SG CYS A 21 1.090 -4.890 1.912 1.00 -1.00 S ATOM 0 H CYS A 21 4.277 -3.619 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 21 2.489 -2.418 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.936 -4.298 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.057 -5.331 0.610 1.00 0.00 H new ATOM 0 HG CYS A 21 0.974 -3.925 2.775 1.00 -1.00 H new ATOM 374 N PHE A 22 3.352 -3.329 3.625 1.00 0.00 N ATOM 375 CA PHE A 22 4.026 -3.681 4.872 1.00 0.00 C ATOM 376 C PHE A 22 3.373 -4.910 5.457 1.00 0.00 C ATOM 377 O PHE A 22 3.099 -4.961 6.645 1.00 0.00 O ATOM 378 CB PHE A 22 4.004 -2.449 5.809 1.00 0.00 C ATOM 379 CG PHE A 22 4.884 -2.616 7.061 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.262 -2.814 6.940 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.319 -2.545 8.337 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.064 -2.955 8.076 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.119 -2.655 9.475 1.00 0.00 C ATOM 384 CZ PHE A 22 6.494 -2.867 9.347 1.00 0.00 C ATOM 0 H PHE A 22 2.418 -2.935 3.740 1.00 0.00 H new ATOM 0 HA PHE A 22 5.073 -3.938 4.712 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.339 -1.573 5.253 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.977 -2.256 6.119 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.712 -2.859 5.959 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.254 -2.404 8.443 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.124 -3.132 7.970 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.675 -2.576 10.456 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.113 -2.962 10.227 1.00 0.00 H new ATOM 394 N ARG A 23 3.152 -5.918 4.585 1.00 0.00 N ATOM 395 CA ARG A 23 2.697 -7.234 5.025 1.00 0.00 C ATOM 396 C ARG A 23 3.325 -8.264 4.103 1.00 0.00 C ATOM 397 O ARG A 23 4.058 -9.111 4.588 1.00 0.00 O ATOM 398 CB ARG A 23 1.146 -7.404 5.059 1.00 0.00 C ATOM 399 CG ARG A 23 0.724 -8.358 6.211 1.00 0.00 C ATOM 400 CD ARG A 23 -0.603 -9.134 5.979 1.00 0.00 C ATOM 401 NE ARG A 23 -1.825 -8.335 6.019 1.00 0.00 N ATOM 402 CZ ARG A 23 -3.024 -8.851 5.840 1.00 1.00 C ATOM 403 NH1 ARG A 23 -3.224 -10.127 5.602 1.00 0.00 N ATOM 404 NH2 ARG A 23 -4.081 -8.076 5.908 1.00 0.00 N ATOM 0 H ARG A 23 3.284 -5.835 3.577 1.00 0.00 H new ATOM 0 HA ARG A 23 3.011 -7.367 6.060 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.671 -6.432 5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.797 -7.801 4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.524 -9.080 6.374 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.629 -7.775 7.127 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.547 -9.629 5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.680 -9.918 6.733 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.747 -7.333 6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.431 -10.766 5.549 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.172 -10.479 5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.972 -7.080 6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.012 -8.470 5.770 1.00 0.00 H new ATOM 418 N CYS A 24 3.052 -8.186 2.776 1.00 0.00 N ATOM 419 CA CYS A 24 3.654 -9.099 1.805 1.00 0.00 C ATOM 420 C CYS A 24 4.717 -8.447 0.940 1.00 0.00 C ATOM 421 O CYS A 24 5.142 -9.076 -0.017 1.00 0.00 O ATOM 422 CB CYS A 24 2.518 -9.681 0.925 1.00 0.00 C ATOM 423 SG CYS A 24 1.684 -8.353 -0.006 1.00 -1.00 S ATOM 0 H CYS A 24 2.419 -7.498 2.367 1.00 0.00 H new ATOM 0 HA CYS A 24 4.169 -9.887 2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.927 -10.416 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.795 -10.202 1.553 1.00 0.00 H new ATOM 0 HG CYS A 24 0.449 -8.255 0.389 1.00 -1.00 H new ATOM 428 N GLY A 25 5.187 -7.212 1.237 1.00 0.00 N ATOM 429 CA GLY A 25 6.275 -6.622 0.456 1.00 0.00 C ATOM 430 C GLY A 25 6.018 -6.463 -1.021 1.00 0.00 C ATOM 431 O GLY A 25 6.982 -6.225 -1.730 1.00 0.00 O ATOM 0 H GLY A 25 4.834 -6.626 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.504 -5.641 0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.164 -7.239 0.585 1.00 0.00 H new ATOM 435 N ALA A 26 4.765 -6.584 -1.514 1.00 0.00 N ATOM 436 CA ALA A 26 4.535 -6.501 -2.953 1.00 0.00 C ATOM 437 C ALA A 26 4.229 -5.075 -3.350 1.00 0.00 C ATOM 438 O ALA A 26 3.447 -4.436 -2.664 1.00 0.00 O ATOM 439 CB ALA A 26 3.371 -7.459 -3.296 1.00 0.00 C ATOM 0 H ALA A 26 3.929 -6.734 -0.949 1.00 0.00 H new ATOM 0 HA ALA A 26 5.423 -6.798 -3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.172 -7.421 -4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.641 -8.476 -3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.477 -7.156 -2.750 1.00 0.00 H new ATOM 445 N ASP A 27 4.850 -4.553 -4.435 1.00 0.00 N ATOM 446 CA ASP A 27 4.640 -3.152 -4.800 1.00 0.00 C ATOM 447 C ASP A 27 3.249 -2.914 -5.332 1.00 0.00 C ATOM 448 O ASP A 27 2.596 -3.871 -5.718 1.00 0.00 O ATOM 449 CB ASP A 27 5.706 -2.676 -5.826 1.00 0.00 C ATOM 450 CG ASP A 27 5.822 -1.175 -5.885 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.947 -0.526 -6.514 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.801 -0.634 -5.308 1.00 -0.50 O ATOM 0 H ASP A 27 5.479 -5.070 -5.049 1.00 0.00 H new ATOM 0 HA ASP A 27 4.751 -2.563 -3.889 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.674 -3.102 -5.563 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.449 -3.056 -6.815 1.00 0.00 H new ATOM 457 N LYS A 28 2.804 -1.634 -5.362 1.00 0.00 N ATOM 458 CA LYS A 28 1.525 -1.295 -5.980 1.00 0.00 C ATOM 459 C LYS A 28 1.289 -2.091 -7.238 1.00 0.00 C ATOM 460 O LYS A 28 0.194 -2.610 -7.384 1.00 0.00 O ATOM 461 CB LYS A 28 1.477 0.204 -6.396 1.00 0.00 C ATOM 462 CG LYS A 28 0.848 1.102 -5.299 1.00 0.00 C ATOM 463 CD LYS A 28 -0.687 0.865 -5.181 1.00 0.00 C ATOM 464 CE LYS A 28 -1.523 2.164 -5.305 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.402 2.828 -6.624 1.00 1.00 N ATOM 0 H LYS A 28 3.311 -0.841 -4.969 1.00 0.00 H new ATOM 0 HA LYS A 28 0.765 -1.519 -5.231 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.488 0.551 -6.611 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.903 0.304 -7.317 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.324 0.896 -4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.039 2.150 -5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.000 0.166 -5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.902 0.394 -4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.571 1.929 -5.121 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.211 2.861 -4.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.051 3.640 -6.665 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.425 3.158 -6.758 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.645 2.152 -7.376 1.00 1.00 H new ATOM 479 N PHE A 29 2.295 -2.183 -8.142 1.00 0.00 N ATOM 480 CA PHE A 29 2.090 -2.875 -9.412 1.00 0.00 C ATOM 481 C PHE A 29 2.730 -4.243 -9.364 1.00 0.00 C ATOM 482 O PHE A 29 3.503 -4.599 -10.240 1.00 0.00 O ATOM 483 CB PHE A 29 2.595 -1.962 -10.562 1.00 0.00 C ATOM 484 CG PHE A 29 1.611 -2.009 -11.737 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.493 -1.171 -11.731 1.00 0.00 C ATOM 486 CD2 PHE A 29 1.813 -2.876 -12.813 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.396 -1.168 -12.806 1.00 0.00 C ATOM 488 CE2 PHE A 29 0.922 -2.879 -13.889 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.179 -2.021 -13.890 1.00 0.00 C ATOM 0 H PHE A 29 3.229 -1.794 -8.010 1.00 0.00 H new ATOM 0 HA PHE A 29 1.033 -3.061 -9.603 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.700 -0.937 -10.205 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.582 -2.288 -10.890 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.316 -0.520 -10.887 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.660 -3.546 -12.813 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.250 -0.507 -12.800 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.085 -3.547 -14.722 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.861 -2.017 -14.727 1.00 0.00 H new ATOM 499 N ASP A 30 2.392 -5.021 -8.310 1.00 0.00 N ATOM 500 CA ASP A 30 2.956 -6.356 -8.140 1.00 0.00 C ATOM 501 C ASP A 30 1.976 -7.198 -7.320 1.00 0.00 C ATOM 502 O ASP A 30 1.515 -8.241 -7.780 1.00 0.00 O ATOM 503 CB ASP A 30 4.343 -6.278 -7.452 1.00 0.00 C ATOM 504 CG ASP A 30 5.441 -6.824 -8.328 1.00 0.00 C ATOM 505 OD1 ASP A 30 5.924 -6.075 -9.222 1.00 -0.50 O ATOM 506 OD2 ASP A 30 5.829 -8.009 -8.128 1.00 -0.50 O ATOM 0 H ASP A 30 1.738 -4.741 -7.579 1.00 0.00 H new ATOM 0 HA ASP A 30 3.105 -6.824 -9.113 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.564 -5.241 -7.198 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.315 -6.836 -6.516 1.00 0.00 H new