USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 185 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 14 CYS SG : rot 122:sc= 0.547 USER MOD Set 1.2: A 17 CYS SG : rot -43:sc= -4.43! USER MOD Set 1.3: A 21 ASN : amide:sc= -2.83 K(o=-5.9,f=-6.4) USER MOD Set 1.4: A 28 CYS SG : rot 148:sc= 1.09 USER MOD Set 1.5: A 31 CYS SG : rot -40:sc= -0.253 USER MOD Single : A 11 SER OG : rot -25:sc= 0.154 USER MOD Single : A 20 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.6!) USER MOD Single : A 22 LYS NZ :NH3+ 137:sc= -1.49! (180deg=-3.54!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0929 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00284 USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.0144 (180deg=-0.149) USER MOD Single : A 33 SER OG : rot -140:sc= -0.0632 USER MOD Single : A 35 LYS NZ :NH3+ -166:sc= 0.914 (180deg=0.76) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 -0.079 4.549 11.663 1.00 0.00 N ATOM 103 CA SER A 11 0.894 3.483 11.456 1.00 0.00 C ATOM 104 C SER A 11 0.200 2.131 11.325 1.00 0.00 C ATOM 105 O SER A 11 -0.987 1.999 11.623 1.00 0.00 O ATOM 106 CB SER A 11 1.896 3.447 12.612 1.00 0.00 C ATOM 107 OG SER A 11 1.230 3.431 13.862 1.00 0.00 O ATOM 0 HA SER A 11 1.428 3.687 10.528 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.529 2.564 12.522 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.552 4.316 12.557 1.00 0.00 H new ATOM 0 HG SER A 11 0.340 3.830 13.764 1.00 0.00 H new ATOM 113 N TRP A 12 0.950 1.130 10.879 1.00 0.00 N ATOM 114 CA TRP A 12 0.408 -0.214 10.709 1.00 0.00 C ATOM 115 C TRP A 12 1.374 -1.263 11.246 1.00 0.00 C ATOM 116 O TRP A 12 2.497 -1.394 10.758 1.00 0.00 O ATOM 117 CB TRP A 12 0.111 -0.483 9.233 1.00 0.00 C ATOM 118 CG TRP A 12 1.294 -0.260 8.339 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.741 0.937 7.856 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.178 -1.260 7.822 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.850 0.740 7.068 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.139 -0.598 7.032 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.253 -2.649 7.950 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.159 -1.280 6.375 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.265 -3.325 7.296 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.208 -2.640 6.517 1.00 0.00 C ATOM 0 H TRP A 12 1.934 1.223 10.629 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.520 -0.279 11.277 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.232 -1.512 9.120 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.706 0.163 8.911 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.290 1.896 8.063 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.373 1.472 6.588 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.532 -3.185 8.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.886 -0.754 5.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.331 -4.399 7.386 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.988 -3.197 6.019 1.00 0.00 H new ATOM 137 N ASP A 13 0.932 -2.008 12.253 1.00 0.00 N ATOM 138 CA ASP A 13 1.759 -3.048 12.855 1.00 0.00 C ATOM 139 C ASP A 13 1.717 -4.326 12.023 1.00 0.00 C ATOM 140 O ASP A 13 0.666 -4.953 11.882 1.00 0.00 O ATOM 141 CB ASP A 13 1.292 -3.338 14.282 1.00 0.00 C ATOM 142 CG ASP A 13 -0.174 -3.719 14.345 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.027 -2.840 14.103 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.469 -4.897 14.638 1.00 0.00 O ATOM 0 H ASP A 13 0.006 -1.911 12.670 1.00 0.00 H new ATOM 0 HA ASP A 13 2.788 -2.689 12.883 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.893 -4.145 14.701 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.463 -2.459 14.903 1.00 0.00 H new ATOM 149 N CYS A 14 2.865 -4.706 11.474 1.00 0.00 N ATOM 150 CA CYS A 14 2.960 -5.908 10.655 1.00 0.00 C ATOM 151 C CYS A 14 2.531 -7.141 11.445 1.00 0.00 C ATOM 152 O CYS A 14 2.631 -7.170 12.671 1.00 0.00 O ATOM 153 CB CYS A 14 4.391 -6.090 10.143 1.00 0.00 C ATOM 154 SG CYS A 14 4.599 -7.495 9.002 1.00 0.00 S ATOM 0 H CYS A 14 3.743 -4.199 11.581 1.00 0.00 H new ATOM 0 HA CYS A 14 2.288 -5.791 9.805 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.704 -5.176 9.638 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.056 -6.227 10.996 1.00 0.00 H new ATOM 0 HG CYS A 14 5.070 -7.067 7.868 1.00 0.00 H new ATOM 159 N GLU A 15 2.052 -8.156 10.733 1.00 0.00 N ATOM 160 CA GLU A 15 1.606 -9.391 11.369 1.00 0.00 C ATOM 161 C GLU A 15 2.544 -10.546 11.030 1.00 0.00 C ATOM 162 O GLU A 15 2.746 -11.454 11.837 1.00 0.00 O ATOM 163 CB GLU A 15 0.181 -9.731 10.930 1.00 0.00 C ATOM 164 CG GLU A 15 -0.760 -8.538 10.938 1.00 0.00 C ATOM 165 CD GLU A 15 -0.336 -7.454 9.966 1.00 0.00 C ATOM 166 OE1 GLU A 15 0.374 -7.776 8.991 1.00 0.00 O ATOM 167 OE2 GLU A 15 -0.714 -6.284 10.182 1.00 0.00 O ATOM 0 H GLU A 15 1.963 -8.148 9.717 1.00 0.00 H new ATOM 0 HA GLU A 15 1.619 -9.239 12.448 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.210 -10.153 9.925 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.219 -10.502 11.588 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.767 -8.872 10.687 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.804 -8.121 11.944 1.00 0.00 H new ATOM 174 N LEU A 16 3.114 -10.505 9.831 1.00 0.00 N ATOM 175 CA LEU A 16 4.031 -11.548 9.383 1.00 0.00 C ATOM 176 C LEU A 16 5.185 -11.718 10.366 1.00 0.00 C ATOM 177 O LEU A 16 5.479 -12.828 10.810 1.00 0.00 O ATOM 178 CB LEU A 16 4.575 -11.215 7.993 1.00 0.00 C ATOM 179 CG LEU A 16 3.770 -11.754 6.810 1.00 0.00 C ATOM 180 CD1 LEU A 16 2.466 -10.987 6.658 1.00 0.00 C ATOM 181 CD2 LEU A 16 4.588 -11.679 5.530 1.00 0.00 C ATOM 0 H LEU A 16 2.958 -9.761 9.151 1.00 0.00 H new ATOM 0 HA LEU A 16 3.478 -12.486 9.334 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.638 -10.131 7.900 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.592 -11.601 7.921 1.00 0.00 H new ATOM 0 HG LEU A 16 3.532 -12.800 7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.907 -11.385 5.811 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.873 -11.093 7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.682 -9.932 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.999 -12.067 4.699 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.858 -10.642 5.331 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.494 -12.275 5.642 1.00 0.00 H new ATOM 193 N CYS A 17 5.835 -10.609 10.704 1.00 0.00 N ATOM 194 CA CYS A 17 6.956 -10.633 11.636 1.00 0.00 C ATOM 195 C CYS A 17 6.585 -9.951 12.950 1.00 0.00 C ATOM 196 O CYS A 17 7.374 -9.930 13.896 1.00 0.00 O ATOM 197 CB CYS A 17 8.175 -9.945 11.018 1.00 0.00 C ATOM 198 SG CYS A 17 7.909 -8.190 10.607 1.00 0.00 S ATOM 0 H CYS A 17 5.604 -9.682 10.346 1.00 0.00 H new ATOM 0 HA CYS A 17 7.202 -11.674 11.844 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.013 -10.022 11.711 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.461 -10.480 10.112 1.00 0.00 H new ATOM 0 HG CYS A 17 6.741 -8.046 10.055 1.00 0.00 H new ATOM 203 N LEU A 18 5.380 -9.396 13.003 1.00 0.00 N ATOM 204 CA LEU A 18 4.903 -8.714 14.201 1.00 0.00 C ATOM 205 C LEU A 18 5.786 -7.515 14.532 1.00 0.00 C ATOM 206 O LEU A 18 6.116 -7.276 15.694 1.00 0.00 O ATOM 207 CB LEU A 18 4.872 -9.682 15.385 1.00 0.00 C ATOM 208 CG LEU A 18 3.839 -10.806 15.306 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.485 -10.258 14.883 1.00 0.00 C ATOM 210 CD2 LEU A 18 4.302 -11.889 14.343 1.00 0.00 C ATOM 0 H LEU A 18 4.715 -9.405 12.230 1.00 0.00 H new ATOM 0 HA LEU A 18 3.892 -8.355 14.007 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.860 -10.130 15.488 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.686 -9.108 16.293 1.00 0.00 H new ATOM 0 HG LEU A 18 3.736 -11.248 16.297 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.763 -11.073 14.832 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.148 -9.519 15.610 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.572 -9.789 13.903 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.554 -12.681 14.299 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.435 -11.460 13.350 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.249 -12.303 14.689 1.00 0.00 H new ATOM 222 N VAL A 19 6.163 -6.762 13.504 1.00 0.00 N ATOM 223 CA VAL A 19 7.005 -5.585 13.686 1.00 0.00 C ATOM 224 C VAL A 19 6.297 -4.324 13.205 1.00 0.00 C ATOM 225 O VAL A 19 5.765 -4.284 12.096 1.00 0.00 O ATOM 226 CB VAL A 19 8.342 -5.729 12.934 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.123 -4.425 12.978 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.161 -6.871 13.518 1.00 0.00 C ATOM 0 H VAL A 19 5.899 -6.946 12.536 1.00 0.00 H new ATOM 0 HA VAL A 19 7.205 -5.501 14.754 1.00 0.00 H new ATOM 0 HB VAL A 19 8.129 -5.961 11.891 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.064 -4.546 12.442 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.537 -3.634 12.509 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.328 -4.158 14.015 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.102 -6.959 12.975 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.366 -6.671 14.570 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.602 -7.803 13.428 1.00 0.00 H new ATOM 238 N GLN A 20 6.296 -3.295 14.047 1.00 0.00 N ATOM 239 CA GLN A 20 5.653 -2.031 13.708 1.00 0.00 C ATOM 240 C GLN A 20 6.366 -1.354 12.541 1.00 0.00 C ATOM 241 O GLN A 20 7.519 -1.662 12.243 1.00 0.00 O ATOM 242 CB GLN A 20 5.638 -1.100 14.921 1.00 0.00 C ATOM 243 CG GLN A 20 4.612 0.017 14.818 1.00 0.00 C ATOM 244 CD GLN A 20 4.094 0.460 16.172 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.011 -0.336 17.109 1.00 0.00 O ATOM 246 NE2 GLN A 20 3.743 1.736 16.283 1.00 0.00 N ATOM 0 H GLN A 20 6.733 -3.312 14.968 1.00 0.00 H new ATOM 0 HA GLN A 20 4.626 -2.243 13.410 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.435 -1.687 15.817 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.628 -0.662 15.045 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.059 0.870 14.307 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.775 -0.319 14.205 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.828 2.360 15.481 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.388 2.092 17.171 1.00 0.00 H new ATOM 255 N ASN A 21 5.670 -0.431 11.885 1.00 0.00 N ATOM 256 CA ASN A 21 6.236 0.289 10.750 1.00 0.00 C ATOM 257 C ASN A 21 5.559 1.644 10.573 1.00 0.00 C ATOM 258 O ASN A 21 4.377 1.805 10.879 1.00 0.00 O ATOM 259 CB ASN A 21 6.091 -0.538 9.471 1.00 0.00 C ATOM 260 CG ASN A 21 6.666 -1.933 9.616 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.884 -2.117 9.625 1.00 0.00 O ATOM 262 ND2 ASN A 21 5.791 -2.925 9.729 1.00 0.00 N ATOM 0 H ASN A 21 4.714 -0.164 12.120 1.00 0.00 H new ATOM 0 HA ASN A 21 7.295 0.455 10.949 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.036 -0.609 9.205 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.593 -0.025 8.651 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.119 -3.886 9.828 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.791 -2.726 9.717 1.00 0.00 H new ATOM 269 N LYS A 22 6.315 2.617 10.075 1.00 0.00 N ATOM 270 CA LYS A 22 5.789 3.959 9.855 1.00 0.00 C ATOM 271 C LYS A 22 4.669 3.941 8.819 1.00 0.00 C ATOM 272 O LYS A 22 4.783 3.293 7.779 1.00 0.00 O ATOM 273 CB LYS A 22 6.907 4.898 9.396 1.00 0.00 C ATOM 274 CG LYS A 22 8.009 5.080 10.425 1.00 0.00 C ATOM 275 CD LYS A 22 7.717 6.245 11.355 1.00 0.00 C ATOM 276 CE LYS A 22 7.968 7.580 10.671 1.00 0.00 C ATOM 277 NZ LYS A 22 6.783 8.036 9.894 1.00 0.00 N ATOM 0 H LYS A 22 7.295 2.501 9.816 1.00 0.00 H new ATOM 0 HA LYS A 22 5.382 4.322 10.799 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.342 4.509 8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.478 5.872 9.159 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.118 4.166 11.009 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.958 5.248 9.917 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.680 6.195 11.688 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.342 6.167 12.245 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.222 8.330 11.420 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.827 7.491 10.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.632 9.052 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.946 7.867 8.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.942 7.508 10.202 1.00 0.00 H new ATOM 291 N ALA A 23 3.588 4.657 9.111 1.00 0.00 N ATOM 292 CA ALA A 23 2.449 4.725 8.203 1.00 0.00 C ATOM 293 C ALA A 23 2.903 4.995 6.772 1.00 0.00 C ATOM 294 O ALA A 23 2.441 4.348 5.832 1.00 0.00 O ATOM 295 CB ALA A 23 1.474 5.799 8.661 1.00 0.00 C ATOM 0 H ALA A 23 3.477 5.198 9.969 1.00 0.00 H new ATOM 0 HA ALA A 23 1.944 3.759 8.220 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.628 5.839 7.974 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.117 5.563 9.663 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.977 6.766 8.674 1.00 0.00 H new ATOM 301 N ASP A 24 3.810 5.953 6.615 1.00 0.00 N ATOM 302 CA ASP A 24 4.326 6.308 5.298 1.00 0.00 C ATOM 303 C ASP A 24 4.889 5.082 4.587 1.00 0.00 C ATOM 304 O ASP A 24 4.636 4.869 3.401 1.00 0.00 O ATOM 305 CB ASP A 24 5.408 7.382 5.424 1.00 0.00 C ATOM 306 CG ASP A 24 4.845 8.725 5.846 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.474 8.867 7.029 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.775 9.634 4.992 1.00 0.00 O ATOM 0 H ASP A 24 4.203 6.497 7.383 1.00 0.00 H new ATOM 0 HA ASP A 24 3.501 6.702 4.705 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.153 7.059 6.151 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.921 7.491 4.468 1.00 0.00 H new ATOM 313 N SER A 25 5.656 4.279 5.319 1.00 0.00 N ATOM 314 CA SER A 25 6.259 3.077 4.756 1.00 0.00 C ATOM 315 C SER A 25 5.195 2.169 4.147 1.00 0.00 C ATOM 316 O SER A 25 4.271 1.728 4.832 1.00 0.00 O ATOM 317 CB SER A 25 7.036 2.318 5.834 1.00 0.00 C ATOM 318 OG SER A 25 7.957 3.170 6.494 1.00 0.00 O ATOM 0 H SER A 25 5.874 4.440 6.302 1.00 0.00 H new ATOM 0 HA SER A 25 6.947 3.381 3.967 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.340 1.897 6.560 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.569 1.482 5.382 1.00 0.00 H new ATOM 0 HG SER A 25 8.440 2.662 7.179 1.00 0.00 H new ATOM 324 N THR A 26 5.331 1.893 2.854 1.00 0.00 N ATOM 325 CA THR A 26 4.382 1.040 2.150 1.00 0.00 C ATOM 326 C THR A 26 4.620 -0.431 2.475 1.00 0.00 C ATOM 327 O THR A 26 3.674 -1.197 2.659 1.00 0.00 O ATOM 328 CB THR A 26 4.472 1.238 0.625 1.00 0.00 C ATOM 329 OG1 THR A 26 5.833 1.123 0.195 1.00 0.00 O ATOM 330 CG2 THR A 26 3.921 2.597 0.223 1.00 0.00 C ATOM 0 H THR A 26 6.090 2.248 2.273 1.00 0.00 H new ATOM 0 HA THR A 26 3.387 1.328 2.488 1.00 0.00 H new ATOM 0 HB THR A 26 3.874 0.464 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.881 1.248 -0.776 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.995 2.714 -0.858 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.876 2.670 0.525 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.496 3.382 0.713 1.00 0.00 H new ATOM 338 N LYS A 27 5.889 -0.819 2.544 1.00 0.00 N ATOM 339 CA LYS A 27 6.252 -2.198 2.849 1.00 0.00 C ATOM 340 C LYS A 27 6.917 -2.295 4.218 1.00 0.00 C ATOM 341 O LYS A 27 7.344 -1.289 4.785 1.00 0.00 O ATOM 342 CB LYS A 27 7.190 -2.750 1.773 1.00 0.00 C ATOM 343 CG LYS A 27 8.500 -1.988 1.660 1.00 0.00 C ATOM 344 CD LYS A 27 9.222 -2.311 0.363 1.00 0.00 C ATOM 345 CE LYS A 27 8.801 -1.372 -0.758 1.00 0.00 C ATOM 346 NZ LYS A 27 9.356 -0.003 -0.572 1.00 0.00 N ATOM 0 H LYS A 27 6.684 -0.198 2.393 1.00 0.00 H new ATOM 0 HA LYS A 27 5.339 -2.793 2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.405 -3.796 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.680 -2.724 0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.305 -0.917 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.141 -2.237 2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.299 -2.237 0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.011 -3.341 0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.138 -1.774 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.713 -1.320 -0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.314 0.514 -1.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.797 0.504 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.345 -0.069 -0.256 1.00 0.00 H new ATOM 360 N CYS A 28 7.004 -3.513 4.743 1.00 0.00 N ATOM 361 CA CYS A 28 7.619 -3.743 6.045 1.00 0.00 C ATOM 362 C CYS A 28 9.131 -3.556 5.973 1.00 0.00 C ATOM 363 O CYS A 28 9.700 -3.420 4.889 1.00 0.00 O ATOM 364 CB CYS A 28 7.291 -5.151 6.546 1.00 0.00 C ATOM 365 SG CYS A 28 7.483 -5.363 8.345 1.00 0.00 S ATOM 0 H CYS A 28 6.656 -4.356 4.286 1.00 0.00 H new ATOM 0 HA CYS A 28 7.213 -3.012 6.745 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.265 -5.394 6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.936 -5.866 6.036 1.00 0.00 H new ATOM 0 HG CYS A 28 6.615 -6.230 8.775 1.00 0.00 H new ATOM 370 N LEU A 29 9.777 -3.550 7.134 1.00 0.00 N ATOM 371 CA LEU A 29 11.224 -3.381 7.203 1.00 0.00 C ATOM 372 C LEU A 29 11.904 -4.676 7.637 1.00 0.00 C ATOM 373 O LEU A 29 13.021 -4.974 7.214 1.00 0.00 O ATOM 374 CB LEU A 29 11.579 -2.255 8.176 1.00 0.00 C ATOM 375 CG LEU A 29 11.439 -2.583 9.663 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.696 -3.266 10.180 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.148 -1.322 10.463 1.00 0.00 C ATOM 0 H LEU A 29 9.322 -3.660 8.040 1.00 0.00 H new ATOM 0 HA LEU A 29 11.583 -3.120 6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.608 -1.950 7.987 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.946 -1.396 7.953 1.00 0.00 H new ATOM 0 HG LEU A 29 10.601 -3.269 9.786 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.578 -3.492 11.240 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.860 -4.191 9.628 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.552 -2.605 10.043 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.052 -1.575 11.519 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.965 -0.612 10.333 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.219 -0.874 10.111 1.00 0.00 H new ATOM 389 N ALA A 30 11.221 -5.443 8.481 1.00 0.00 N ATOM 390 CA ALA A 30 11.757 -6.708 8.968 1.00 0.00 C ATOM 391 C ALA A 30 11.628 -7.801 7.913 1.00 0.00 C ATOM 392 O ALA A 30 12.625 -8.364 7.461 1.00 0.00 O ATOM 393 CB ALA A 30 11.050 -7.122 10.250 1.00 0.00 C ATOM 0 H ALA A 30 10.296 -5.210 8.841 1.00 0.00 H new ATOM 0 HA ALA A 30 12.817 -6.568 9.180 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.460 -8.068 10.602 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.199 -6.356 11.011 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.984 -7.239 10.056 1.00 0.00 H new ATOM 399 N CYS A 31 10.392 -8.099 7.524 1.00 0.00 N ATOM 400 CA CYS A 31 10.131 -9.126 6.523 1.00 0.00 C ATOM 401 C CYS A 31 9.992 -8.509 5.135 1.00 0.00 C ATOM 402 O CYS A 31 10.090 -9.204 4.124 1.00 0.00 O ATOM 403 CB CYS A 31 8.861 -9.902 6.878 1.00 0.00 C ATOM 404 SG CYS A 31 7.344 -8.893 6.863 1.00 0.00 S ATOM 0 H CYS A 31 9.555 -7.643 7.888 1.00 0.00 H new ATOM 0 HA CYS A 31 10.978 -9.813 6.513 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.743 -10.726 6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.982 -10.342 7.868 1.00 0.00 H new ATOM 0 HG CYS A 31 7.592 -7.729 7.386 1.00 0.00 H new ATOM 409 N GLU A 32 9.764 -7.200 5.094 1.00 0.00 N ATOM 410 CA GLU A 32 9.611 -6.491 3.830 1.00 0.00 C ATOM 411 C GLU A 32 8.377 -6.979 3.077 1.00 0.00 C ATOM 412 O GLU A 32 8.390 -7.098 1.852 1.00 0.00 O ATOM 413 CB GLU A 32 10.858 -6.676 2.962 1.00 0.00 C ATOM 414 CG GLU A 32 12.137 -6.191 3.623 1.00 0.00 C ATOM 415 CD GLU A 32 13.268 -5.997 2.632 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.430 -6.858 1.741 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.992 -4.986 2.747 1.00 0.00 O ATOM 0 H GLU A 32 9.681 -6.610 5.922 1.00 0.00 H new ATOM 0 HA GLU A 32 9.484 -5.431 4.051 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.965 -7.732 2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.719 -6.141 2.023 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.942 -5.249 4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.444 -6.910 4.383 1.00 0.00 H new ATOM 424 N SER A 33 7.311 -7.262 3.820 1.00 0.00 N ATOM 425 CA SER A 33 6.070 -7.742 3.225 1.00 0.00 C ATOM 426 C SER A 33 5.148 -6.577 2.876 1.00 0.00 C ATOM 427 O SER A 33 5.192 -5.525 3.513 1.00 0.00 O ATOM 428 CB SER A 33 5.358 -8.701 4.181 1.00 0.00 C ATOM 429 OG SER A 33 4.090 -9.079 3.674 1.00 0.00 O ATOM 0 H SER A 33 7.283 -7.167 4.835 1.00 0.00 H new ATOM 0 HA SER A 33 6.319 -8.274 2.307 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.971 -9.589 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.237 -8.226 5.154 1.00 0.00 H new ATOM 0 HG SER A 33 3.440 -9.109 4.407 1.00 0.00 H new ATOM 435 N ALA A 34 4.315 -6.774 1.859 1.00 0.00 N ATOM 436 CA ALA A 34 3.381 -5.741 1.426 1.00 0.00 C ATOM 437 C ALA A 34 2.420 -5.365 2.549 1.00 0.00 C ATOM 438 O ALA A 34 1.844 -6.233 3.205 1.00 0.00 O ATOM 439 CB ALA A 34 2.609 -6.209 0.202 1.00 0.00 C ATOM 0 H ALA A 34 4.268 -7.639 1.320 1.00 0.00 H new ATOM 0 HA ALA A 34 3.955 -4.853 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.915 -5.429 -0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.306 -6.421 -0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.052 -7.113 0.447 1.00 0.00 H new ATOM 445 N LYS A 35 2.250 -4.065 2.765 1.00 0.00 N ATOM 446 CA LYS A 35 1.358 -3.572 3.807 1.00 0.00 C ATOM 447 C LYS A 35 -0.098 -3.860 3.458 1.00 0.00 C ATOM 448 O LYS A 35 -0.538 -3.676 2.323 1.00 0.00 O ATOM 449 CB LYS A 35 1.558 -2.068 4.009 1.00 0.00 C ATOM 450 CG LYS A 35 0.493 -1.426 4.882 1.00 0.00 C ATOM 451 CD LYS A 35 0.405 0.072 4.641 1.00 0.00 C ATOM 452 CE LYS A 35 -0.849 0.664 5.267 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.043 0.477 4.397 1.00 0.00 N ATOM 0 H LYS A 35 2.719 -3.333 2.231 1.00 0.00 H new ATOM 0 HA LYS A 35 1.600 -4.092 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.536 -1.897 4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.564 -1.577 3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.474 -1.886 4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.719 -1.614 5.932 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.286 0.561 5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.406 0.270 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.028 0.196 6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.696 1.727 5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.816 1.087 4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.802 0.730 3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.347 -0.517 4.433 1.00 0.00 H new ATOM 467 N PRO A 36 -0.867 -4.322 4.456 1.00 0.00 N ATOM 468 CA PRO A 36 -2.286 -4.642 4.278 1.00 0.00 C ATOM 469 C PRO A 36 -3.140 -3.397 4.064 1.00 0.00 C ATOM 470 O PRO A 36 -2.829 -2.324 4.579 1.00 0.00 O ATOM 471 CB PRO A 36 -2.662 -5.330 5.593 1.00 0.00 C ATOM 472 CG PRO A 36 -1.690 -4.799 6.589 1.00 0.00 C ATOM 473 CD PRO A 36 -0.410 -4.565 5.834 1.00 0.00 C ATOM 0 HA PRO A 36 -2.457 -5.258 3.395 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.688 -5.101 5.880 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.589 -6.414 5.508 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.055 -3.874 7.035 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.539 -5.508 7.403 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.141 -3.712 6.231 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.254 -5.428 5.891 1.00 0.00 H new