USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 12 SER OG : rot 180:sc=5.55e-05 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.403 K(o=-0.4,f=-1.1) USER MOD Single : A 18 CYS SG : rot -160:sc= -1.78 USER MOD Single : A 21 THR OG1 : rot 28:sc= -0.772 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -60:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.259 -5.317 -3.215 1.00 0.00 N ATOM 81 CA PHE A 6 4.681 -6.697 -2.826 1.00 0.00 C ATOM 82 C PHE A 6 3.780 -7.732 -3.509 1.00 0.00 C ATOM 83 O PHE A 6 4.153 -8.327 -4.501 1.00 0.00 O ATOM 84 CB PHE A 6 4.587 -6.849 -1.303 1.00 0.00 C ATOM 85 CG PHE A 6 5.648 -6.002 -0.644 1.00 0.00 C ATOM 86 CD1 PHE A 6 6.997 -6.355 -0.759 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.281 -4.864 0.085 1.00 0.00 C ATOM 88 CE1 PHE A 6 7.981 -5.570 -0.146 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.266 -4.078 0.697 1.00 0.00 C ATOM 90 CZ PHE A 6 7.615 -4.432 0.582 1.00 0.00 C ATOM 0 HA PHE A 6 5.711 -6.862 -3.144 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.599 -6.546 -0.957 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.716 -7.894 -1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.279 -7.233 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.240 -4.593 0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.022 -5.843 -0.235 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.984 -3.199 1.258 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.374 -3.827 1.055 1.00 0.00 H new ATOM 100 N GLY A 7 2.603 -7.952 -2.980 1.00 0.00 N ATOM 101 CA GLY A 7 1.677 -8.950 -3.590 1.00 0.00 C ATOM 102 C GLY A 7 2.075 -10.359 -3.145 1.00 0.00 C ATOM 103 O GLY A 7 1.834 -11.327 -3.843 1.00 0.00 O ATOM 0 H GLY A 7 2.244 -7.481 -2.149 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.650 -8.739 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.713 -8.877 -4.677 1.00 0.00 H new ATOM 107 N ASN A 8 2.680 -10.483 -1.990 1.00 0.00 N ATOM 108 CA ASN A 8 3.092 -11.831 -1.496 1.00 0.00 C ATOM 109 C ASN A 8 2.008 -12.422 -0.583 1.00 0.00 C ATOM 110 O ASN A 8 2.211 -13.450 0.037 1.00 0.00 O ATOM 111 CB ASN A 8 4.402 -11.706 -0.715 1.00 0.00 C ATOM 112 CG ASN A 8 5.585 -11.821 -1.678 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.226 -12.851 -1.751 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.903 -10.800 -2.427 1.00 0.00 N ATOM 0 H ASN A 8 2.906 -9.707 -1.368 1.00 0.00 H new ATOM 0 HA ASN A 8 3.231 -12.493 -2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.436 -10.750 -0.193 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.461 -12.486 0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.689 -10.867 -3.073 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.365 -9.935 -2.366 1.00 0.00 H new ATOM 121 N GLY A 9 0.858 -11.791 -0.497 1.00 0.00 N ATOM 122 CA GLY A 9 -0.233 -12.324 0.368 1.00 0.00 C ATOM 123 C GLY A 9 -0.057 -11.867 1.824 1.00 0.00 C ATOM 124 O GLY A 9 -0.937 -12.066 2.641 1.00 0.00 O ATOM 0 H GLY A 9 0.633 -10.928 -0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.198 -11.985 -0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.238 -13.413 0.323 1.00 0.00 H new ATOM 128 N ARG A 10 1.057 -11.258 2.159 1.00 0.00 N ATOM 129 CA ARG A 10 1.268 -10.798 3.564 1.00 0.00 C ATOM 130 C ARG A 10 1.557 -9.298 3.568 1.00 0.00 C ATOM 131 O ARG A 10 2.275 -8.792 2.726 1.00 0.00 O ATOM 132 CB ARG A 10 2.452 -11.546 4.181 1.00 0.00 C ATOM 133 CG ARG A 10 3.673 -11.391 3.280 1.00 0.00 C ATOM 134 CD ARG A 10 4.833 -12.213 3.842 1.00 0.00 C ATOM 135 NE ARG A 10 5.940 -12.268 2.837 1.00 0.00 N ATOM 136 CZ ARG A 10 7.102 -12.824 3.124 1.00 0.00 C ATOM 137 NH1 ARG A 10 7.339 -13.355 4.301 1.00 0.00 N ATOM 138 NH2 ARG A 10 8.039 -12.847 2.216 1.00 0.00 N ATOM 0 H ARG A 10 1.826 -11.061 1.519 1.00 0.00 H new ATOM 0 HA ARG A 10 0.370 -11.000 4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.667 -11.153 5.175 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.207 -12.601 4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.436 -11.722 2.269 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.957 -10.341 3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.192 -11.768 4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.495 -13.221 4.082 1.00 0.00 H new ATOM 0 HE ARG A 10 5.794 -11.867 1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.616 -13.344 5.020 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.246 -13.778 4.496 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.869 -12.438 1.297 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.942 -13.274 2.425 1.00 0.00 H new ATOM 152 N CYS A 11 0.996 -8.586 4.508 1.00 0.00 N ATOM 153 CA CYS A 11 1.226 -7.110 4.576 1.00 0.00 C ATOM 154 C CYS A 11 1.148 -6.616 6.018 1.00 0.00 C ATOM 155 O CYS A 11 0.671 -7.300 6.902 1.00 0.00 O ATOM 156 CB CYS A 11 0.155 -6.379 3.762 1.00 0.00 C ATOM 157 SG CYS A 11 -1.497 -6.924 4.283 1.00 0.00 S ATOM 0 H CYS A 11 0.387 -8.962 5.234 1.00 0.00 H new ATOM 0 HA CYS A 11 2.218 -6.906 4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.253 -5.302 3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.295 -6.578 2.699 1.00 0.00 H new ATOM 162 N SER A 12 1.593 -5.408 6.242 1.00 0.00 N ATOM 163 CA SER A 12 1.532 -4.814 7.609 1.00 0.00 C ATOM 164 C SER A 12 0.445 -3.732 7.635 1.00 0.00 C ATOM 165 O SER A 12 -0.117 -3.423 8.669 1.00 0.00 O ATOM 166 CB SER A 12 2.884 -4.195 7.962 1.00 0.00 C ATOM 167 OG SER A 12 3.299 -3.341 6.904 1.00 0.00 O ATOM 0 H SER A 12 2.000 -4.802 5.529 1.00 0.00 H new ATOM 0 HA SER A 12 1.296 -5.590 8.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.807 -3.631 8.892 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.624 -4.978 8.125 1.00 0.00 H new ATOM 0 HG SER A 12 4.165 -2.941 7.127 1.00 0.00 H new ATOM 173 N SER A 13 0.145 -3.167 6.496 1.00 0.00 N ATOM 174 CA SER A 13 -0.904 -2.114 6.408 1.00 0.00 C ATOM 175 C SER A 13 -1.546 -2.188 5.021 1.00 0.00 C ATOM 176 O SER A 13 -1.181 -3.019 4.210 1.00 0.00 O ATOM 177 CB SER A 13 -0.267 -0.737 6.608 1.00 0.00 C ATOM 178 OG SER A 13 0.831 -0.595 5.717 1.00 0.00 O ATOM 0 H SER A 13 0.592 -3.396 5.608 1.00 0.00 H new ATOM 0 HA SER A 13 -1.659 -2.269 7.179 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.002 0.047 6.426 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.069 -0.625 7.639 1.00 0.00 H new ATOM 0 HG SER A 13 1.241 0.286 5.841 1.00 0.00 H new ATOM 184 N ASN A 14 -2.496 -1.335 4.740 1.00 0.00 N ATOM 185 CA ASN A 14 -3.161 -1.365 3.403 1.00 0.00 C ATOM 186 C ASN A 14 -2.153 -0.995 2.311 1.00 0.00 C ATOM 187 O ASN A 14 -2.196 -1.518 1.212 1.00 0.00 O ATOM 188 CB ASN A 14 -4.321 -0.366 3.386 1.00 0.00 C ATOM 189 CG ASN A 14 -5.603 -1.065 3.846 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.601 -1.774 4.833 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.703 -0.897 3.166 1.00 0.00 N ATOM 0 H ASN A 14 -2.841 -0.618 5.379 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.541 -2.369 3.215 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.099 0.477 4.040 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.454 0.036 2.382 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.562 -1.361 3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.705 -0.302 2.338 1.00 0.00 H new ATOM 198 N ARG A 15 -1.249 -0.093 2.603 1.00 0.00 N ATOM 199 CA ARG A 15 -0.238 0.321 1.582 1.00 0.00 C ATOM 200 C ARG A 15 0.739 -0.823 1.285 1.00 0.00 C ATOM 201 O ARG A 15 1.504 -0.753 0.339 1.00 0.00 O ATOM 202 CB ARG A 15 0.539 1.534 2.096 1.00 0.00 C ATOM 203 CG ARG A 15 -0.291 2.801 1.876 1.00 0.00 C ATOM 204 CD ARG A 15 0.543 4.030 2.242 1.00 0.00 C ATOM 205 NE ARG A 15 0.133 5.184 1.383 1.00 0.00 N ATOM 206 CZ ARG A 15 0.465 6.423 1.692 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.171 6.699 2.765 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.083 7.397 0.912 1.00 0.00 N ATOM 0 H ARG A 15 -1.168 0.375 3.506 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.761 0.577 0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.764 1.413 3.156 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.493 1.616 1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.611 2.862 0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.194 2.767 2.486 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.403 4.278 3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.603 3.818 2.103 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.415 5.009 0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.476 5.946 3.382 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.414 7.666 2.981 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.465 7.196 0.076 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.333 8.360 1.139 1.00 0.00 H new ATOM 222 N ASP A 16 0.722 -1.875 2.067 1.00 0.00 N ATOM 223 CA ASP A 16 1.649 -3.016 1.809 1.00 0.00 C ATOM 224 C ASP A 16 0.982 -4.039 0.877 1.00 0.00 C ATOM 225 O ASP A 16 1.431 -5.165 0.772 1.00 0.00 O ATOM 226 CB ASP A 16 1.995 -3.690 3.134 1.00 0.00 C ATOM 227 CG ASP A 16 3.243 -3.035 3.730 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.270 -1.818 3.807 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.150 -3.762 4.100 1.00 0.00 O ATOM 0 H ASP A 16 0.106 -1.991 2.872 1.00 0.00 H new ATOM 0 HA ASP A 16 2.555 -2.641 1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.159 -3.602 3.828 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.169 -4.755 2.978 1.00 0.00 H new ATOM 234 N CYS A 17 -0.086 -3.665 0.204 1.00 0.00 N ATOM 235 CA CYS A 17 -0.769 -4.629 -0.711 1.00 0.00 C ATOM 236 C CYS A 17 -0.685 -4.127 -2.155 1.00 0.00 C ATOM 237 O CYS A 17 0.020 -3.179 -2.447 1.00 0.00 O ATOM 238 CB CYS A 17 -2.231 -4.772 -0.296 1.00 0.00 C ATOM 239 SG CYS A 17 -2.313 -5.577 1.318 1.00 0.00 S ATOM 0 H CYS A 17 -0.509 -2.738 0.251 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.277 -5.599 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.707 -3.792 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.776 -5.358 -1.036 1.00 0.00 H new ATOM 244 N CYS A 18 -1.392 -4.761 -3.062 1.00 0.00 N ATOM 245 CA CYS A 18 -1.340 -4.325 -4.493 1.00 0.00 C ATOM 246 C CYS A 18 -2.732 -3.878 -4.951 1.00 0.00 C ATOM 247 O CYS A 18 -3.670 -3.844 -4.178 1.00 0.00 O ATOM 248 CB CYS A 18 -0.862 -5.491 -5.368 1.00 0.00 C ATOM 249 SG CYS A 18 0.694 -6.151 -4.713 1.00 0.00 S ATOM 0 H CYS A 18 -2.000 -5.558 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.646 -3.490 -4.588 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.619 -6.275 -5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.721 -5.153 -6.395 1.00 0.00 H new ATOM 0 HG CYS A 18 1.306 -6.822 -5.643 1.00 0.00 H new ATOM 254 N GLU A 19 -2.864 -3.528 -6.207 1.00 0.00 N ATOM 255 CA GLU A 19 -4.186 -3.071 -6.734 1.00 0.00 C ATOM 256 C GLU A 19 -5.214 -4.200 -6.619 1.00 0.00 C ATOM 257 O GLU A 19 -6.315 -3.997 -6.146 1.00 0.00 O ATOM 258 CB GLU A 19 -4.036 -2.669 -8.202 1.00 0.00 C ATOM 259 CG GLU A 19 -5.009 -1.530 -8.521 1.00 0.00 C ATOM 260 CD GLU A 19 -6.403 -2.106 -8.776 1.00 0.00 C ATOM 261 OE1 GLU A 19 -6.508 -3.015 -9.583 1.00 0.00 O ATOM 262 OE2 GLU A 19 -7.341 -1.628 -8.160 1.00 0.00 O ATOM 0 H GLU A 19 -2.109 -3.540 -6.892 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.527 -2.216 -6.151 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.012 -2.353 -8.401 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.237 -3.525 -8.847 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.042 -0.823 -7.692 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.666 -0.979 -9.397 1.00 0.00 H new ATOM 269 N LEU A 20 -4.862 -5.388 -7.049 1.00 0.00 N ATOM 270 CA LEU A 20 -5.815 -6.540 -6.970 1.00 0.00 C ATOM 271 C LEU A 20 -6.305 -6.722 -5.525 1.00 0.00 C ATOM 272 O LEU A 20 -7.363 -7.271 -5.285 1.00 0.00 O ATOM 273 CB LEU A 20 -5.106 -7.817 -7.429 1.00 0.00 C ATOM 274 CG LEU A 20 -6.147 -8.873 -7.802 1.00 0.00 C ATOM 275 CD1 LEU A 20 -6.625 -8.634 -9.236 1.00 0.00 C ATOM 276 CD2 LEU A 20 -5.517 -10.264 -7.701 1.00 0.00 C ATOM 0 H LEU A 20 -3.952 -5.610 -7.453 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.671 -6.339 -7.614 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.467 -7.603 -8.286 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.460 -8.192 -6.635 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.995 -8.805 -7.120 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.367 -9.387 -9.502 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.071 -7.642 -9.310 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.778 -8.703 -9.918 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.257 -11.019 -7.966 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.670 -10.330 -8.384 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.174 -10.435 -6.680 1.00 0.00 H new ATOM 288 N THR A 21 -5.540 -6.260 -4.569 1.00 0.00 N ATOM 289 CA THR A 21 -5.944 -6.393 -3.140 1.00 0.00 C ATOM 290 C THR A 21 -5.730 -5.046 -2.441 1.00 0.00 C ATOM 291 O THR A 21 -4.680 -4.808 -1.885 1.00 0.00 O ATOM 292 CB THR A 21 -5.074 -7.456 -2.467 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.705 -7.078 -2.577 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.291 -8.806 -3.151 1.00 0.00 C ATOM 0 H THR A 21 -4.646 -5.793 -4.720 1.00 0.00 H new ATOM 0 HA THR A 21 -6.992 -6.685 -3.073 1.00 0.00 H new ATOM 0 HB THR A 21 -5.347 -7.540 -1.415 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.639 -6.102 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.670 -9.562 -2.670 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.340 -9.091 -3.068 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.018 -8.729 -4.203 1.00 0.00 H new ATOM 302 N PRO A 22 -6.726 -4.189 -2.486 1.00 0.00 N ATOM 303 CA PRO A 22 -6.662 -2.834 -1.854 1.00 0.00 C ATOM 304 C PRO A 22 -6.873 -2.895 -0.335 1.00 0.00 C ATOM 305 O PRO A 22 -6.956 -1.867 0.311 1.00 0.00 O ATOM 306 CB PRO A 22 -7.791 -2.069 -2.527 1.00 0.00 C ATOM 307 CG PRO A 22 -8.794 -3.095 -3.019 1.00 0.00 C ATOM 308 CD PRO A 22 -8.052 -4.424 -3.166 1.00 0.00 C ATOM 0 HA PRO A 22 -5.686 -2.366 -1.986 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.259 -1.378 -1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.411 -1.473 -3.357 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.620 -3.192 -2.315 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.222 -2.787 -3.973 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.601 -5.240 -2.696 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.919 -4.692 -4.214 1.00 0.00 H new ATOM 316 N VAL A 23 -6.959 -4.072 0.249 1.00 0.00 N ATOM 317 CA VAL A 23 -7.162 -4.143 1.730 1.00 0.00 C ATOM 318 C VAL A 23 -6.083 -5.016 2.388 1.00 0.00 C ATOM 319 O VAL A 23 -5.622 -5.992 1.828 1.00 0.00 O ATOM 320 CB VAL A 23 -8.560 -4.703 2.027 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.699 -6.118 1.470 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.804 -4.723 3.540 1.00 0.00 C ATOM 0 H VAL A 23 -6.898 -4.971 -0.230 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.080 -3.139 2.147 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.298 -4.060 1.548 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.696 -6.499 1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.547 -6.101 0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.953 -6.765 1.931 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.798 -5.122 3.743 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.055 -5.353 4.021 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.732 -3.709 3.934 1.00 0.00 H new ATOM 332 N CYS A 24 -5.694 -4.662 3.587 1.00 0.00 N ATOM 333 CA CYS A 24 -4.662 -5.446 4.325 1.00 0.00 C ATOM 334 C CYS A 24 -5.258 -5.863 5.673 1.00 0.00 C ATOM 335 O CYS A 24 -5.248 -5.107 6.626 1.00 0.00 O ATOM 336 CB CYS A 24 -3.416 -4.571 4.537 1.00 0.00 C ATOM 337 SG CYS A 24 -2.157 -5.457 5.506 1.00 0.00 S ATOM 0 H CYS A 24 -6.054 -3.852 4.091 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.371 -6.332 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.001 -4.283 3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.696 -3.652 5.051 1.00 0.00 H new ATOM 342 N LYS A 25 -5.783 -7.058 5.750 1.00 0.00 N ATOM 343 CA LYS A 25 -6.395 -7.533 7.027 1.00 0.00 C ATOM 344 C LYS A 25 -5.813 -8.895 7.405 1.00 0.00 C ATOM 345 O LYS A 25 -5.432 -9.675 6.554 1.00 0.00 O ATOM 346 CB LYS A 25 -7.910 -7.660 6.848 1.00 0.00 C ATOM 347 CG LYS A 25 -8.606 -7.487 8.204 1.00 0.00 C ATOM 348 CD LYS A 25 -9.156 -6.061 8.324 1.00 0.00 C ATOM 349 CE LYS A 25 -8.166 -5.189 9.102 1.00 0.00 C ATOM 350 NZ LYS A 25 -8.612 -5.078 10.520 1.00 0.00 N ATOM 0 H LYS A 25 -5.814 -7.728 4.981 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.177 -6.816 7.819 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.268 -6.907 6.146 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.156 -8.633 6.424 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.416 -8.209 8.302 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.903 -7.685 9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.324 -5.641 7.332 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.120 -6.075 8.832 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.168 -5.624 9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.104 -4.199 8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.941 -4.486 11.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.557 -4.645 10.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.650 -6.025 10.947 1.00 0.00 H new ATOM 364 N ARG A 26 -5.744 -9.185 8.682 1.00 0.00 N ATOM 365 CA ARG A 26 -5.188 -10.494 9.140 1.00 0.00 C ATOM 366 C ARG A 26 -3.737 -10.631 8.672 1.00 0.00 C ATOM 367 O ARG A 26 -3.262 -11.718 8.405 1.00 0.00 O ATOM 368 CB ARG A 26 -6.024 -11.644 8.567 1.00 0.00 C ATOM 369 CG ARG A 26 -7.160 -11.983 9.537 1.00 0.00 C ATOM 370 CD ARG A 26 -8.262 -10.924 9.437 1.00 0.00 C ATOM 371 NE ARG A 26 -8.161 -9.988 10.599 1.00 0.00 N ATOM 372 CZ ARG A 26 -8.600 -10.326 11.795 1.00 0.00 C ATOM 373 NH1 ARG A 26 -9.143 -11.501 12.023 1.00 0.00 N ATOM 374 NH2 ARG A 26 -8.492 -9.473 12.778 1.00 0.00 N ATOM 0 H ARG A 26 -6.052 -8.565 9.431 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.222 -10.534 10.229 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.432 -11.362 7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.395 -12.520 8.406 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.567 -12.967 9.305 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.778 -12.028 10.557 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.167 -10.372 8.502 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.241 -11.403 9.426 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.743 -9.068 10.463 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.233 -12.177 11.265 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.474 -11.737 12.958 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.072 -8.558 12.615 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.828 -9.722 13.708 1.00 0.00 H new ATOM 388 N GLY A 27 -3.032 -9.531 8.574 1.00 0.00 N ATOM 389 CA GLY A 27 -1.608 -9.582 8.127 1.00 0.00 C ATOM 390 C GLY A 27 -1.532 -10.150 6.708 1.00 0.00 C ATOM 391 O GLY A 27 -0.554 -10.768 6.331 1.00 0.00 O ATOM 0 H GLY A 27 -3.384 -8.597 8.785 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.173 -8.583 8.153 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.025 -10.201 8.809 1.00 0.00 H new ATOM 395 N SER A 28 -2.559 -9.946 5.921 1.00 0.00 N ATOM 396 CA SER A 28 -2.556 -10.472 4.526 1.00 0.00 C ATOM 397 C SER A 28 -3.279 -9.489 3.609 1.00 0.00 C ATOM 398 O SER A 28 -3.914 -8.559 4.064 1.00 0.00 O ATOM 399 CB SER A 28 -3.269 -11.824 4.488 1.00 0.00 C ATOM 400 OG SER A 28 -2.341 -12.854 4.798 1.00 0.00 O ATOM 0 H SER A 28 -3.401 -9.436 6.188 1.00 0.00 H new ATOM 0 HA SER A 28 -1.527 -10.595 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.092 -11.834 5.202 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.701 -11.993 3.501 1.00 0.00 H new ATOM 0 HG SER A 28 -1.618 -12.852 4.137 1.00 0.00 H new ATOM 406 N CYS A 29 -3.185 -9.685 2.319 1.00 0.00 N ATOM 407 CA CYS A 29 -3.866 -8.757 1.366 1.00 0.00 C ATOM 408 C CYS A 29 -5.055 -9.456 0.713 1.00 0.00 C ATOM 409 O CYS A 29 -4.971 -10.609 0.331 1.00 0.00 O ATOM 410 CB CYS A 29 -2.891 -8.343 0.265 1.00 0.00 C ATOM 411 SG CYS A 29 -1.526 -7.405 0.977 1.00 0.00 S ATOM 0 H CYS A 29 -2.666 -10.448 1.884 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.207 -7.882 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.509 -9.227 -0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.407 -7.741 -0.483 1.00 0.00 H new ATOM 416 N VAL A 30 -6.154 -8.760 0.556 1.00 0.00 N ATOM 417 CA VAL A 30 -7.335 -9.372 -0.100 1.00 0.00 C ATOM 418 C VAL A 30 -8.140 -8.277 -0.805 1.00 0.00 C ATOM 419 O VAL A 30 -7.716 -7.130 -0.894 1.00 0.00 O ATOM 420 CB VAL A 30 -8.205 -10.095 0.940 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.358 -11.129 1.681 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.770 -9.090 1.949 1.00 0.00 C ATOM 0 H VAL A 30 -6.278 -7.793 0.857 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.005 -10.106 -0.835 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.030 -10.589 0.428 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.974 -11.643 2.419 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.964 -11.854 0.969 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.531 -10.629 2.184 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.385 -9.615 2.680 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.949 -8.586 2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.379 -8.353 1.426 1.00 0.00 H new