USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 9 THR OG1 : rot 180:sc= 0.0128 USER MOD Set 1.2: A 12 ASN : amide:sc= 0 X(o=0.013,f=0.43) USER MOD Single : A 16 THR OG1 : rot 41:sc= 0.0063 USER MOD Single : A 20 HIS : no HE2:sc= -0.471 K(o=0.46,f=-9.8!) USER MOD Single : A 27 SER OG : rot -48:sc= 0.453 USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.032 (180deg=-0.252) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0.154 X(o=0.15,f=0) USER MOD Single : A 34 SER OG : rot -4:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.806 2.012 -0.833 1.00 0.00 N ATOM 86 CA CYS A 7 -9.475 1.697 -0.363 1.00 0.00 C ATOM 87 C CYS A 7 -8.824 0.684 -1.291 1.00 0.00 C ATOM 88 O CYS A 7 -9.492 -0.214 -1.807 1.00 0.00 O ATOM 89 CB CYS A 7 -9.544 1.148 1.060 1.00 0.00 C ATOM 90 SG CYS A 7 -10.689 -0.259 1.261 1.00 0.00 S ATOM 0 HA CYS A 7 -8.872 2.605 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.545 0.837 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.849 1.950 1.733 1.00 0.00 H new ATOM 95 N VAL A 8 -7.532 0.841 -1.521 1.00 0.00 N ATOM 96 CA VAL A 8 -6.803 -0.067 -2.385 1.00 0.00 C ATOM 97 C VAL A 8 -6.317 -1.269 -1.575 1.00 0.00 C ATOM 98 O VAL A 8 -5.880 -1.128 -0.427 1.00 0.00 O ATOM 99 CB VAL A 8 -5.628 0.652 -3.095 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.480 0.941 -2.144 1.00 0.00 C ATOM 101 CG2 VAL A 8 -5.152 -0.150 -4.291 1.00 0.00 C ATOM 0 H VAL A 8 -6.967 1.590 -1.120 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.474 -0.423 -3.167 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.001 1.613 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.679 1.445 -2.684 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.831 1.581 -1.334 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.106 0.005 -1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.327 0.373 -4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.815 -1.132 -3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.972 -0.268 -5.000 1.00 0.00 H new ATOM 111 N THR A 9 -6.431 -2.448 -2.160 1.00 0.00 N ATOM 112 CA THR A 9 -6.139 -3.683 -1.456 1.00 0.00 C ATOM 113 C THR A 9 -4.672 -4.096 -1.576 1.00 0.00 C ATOM 114 O THR A 9 -3.900 -3.497 -2.331 1.00 0.00 O ATOM 115 CB THR A 9 -7.049 -4.812 -1.961 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.060 -4.824 -3.395 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.466 -4.629 -1.444 1.00 0.00 C ATOM 0 H THR A 9 -6.726 -2.576 -3.128 1.00 0.00 H new ATOM 0 HA THR A 9 -6.335 -3.500 -0.400 1.00 0.00 H new ATOM 0 HB THR A 9 -6.660 -5.760 -1.591 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.641 -5.547 -3.712 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.095 -5.439 -1.813 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.460 -4.642 -0.354 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.861 -3.675 -1.794 1.00 0.00 H new ATOM 125 N ARG A 10 -4.304 -5.120 -0.812 1.00 0.00 N ATOM 126 CA ARG A 10 -2.931 -5.596 -0.720 1.00 0.00 C ATOM 127 C ARG A 10 -2.377 -6.003 -2.081 1.00 0.00 C ATOM 128 O ARG A 10 -3.062 -6.642 -2.880 1.00 0.00 O ATOM 129 CB ARG A 10 -2.876 -6.781 0.246 1.00 0.00 C ATOM 130 CG ARG A 10 -1.497 -7.399 0.403 1.00 0.00 C ATOM 131 CD ARG A 10 -1.552 -8.663 1.252 1.00 0.00 C ATOM 132 NE ARG A 10 -2.343 -9.714 0.606 1.00 0.00 N ATOM 133 CZ ARG A 10 -2.866 -10.759 1.247 1.00 0.00 C ATOM 134 NH1 ARG A 10 -2.692 -10.896 2.556 1.00 0.00 N ATOM 135 NH2 ARG A 10 -3.571 -11.661 0.577 1.00 0.00 N ATOM 0 H ARG A 10 -4.959 -5.647 -0.234 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.310 -4.780 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.227 -6.453 1.224 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.568 -7.549 -0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.088 -7.635 -0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.823 -6.677 0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.540 -9.026 1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.983 -8.429 2.226 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.504 -9.641 -0.399 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.156 -10.200 3.075 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.094 -11.697 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.712 -11.554 -0.428 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.972 -12.461 1.066 1.00 0.00 H new ATOM 149 N GLY A 11 -1.137 -5.610 -2.340 1.00 0.00 N ATOM 150 CA GLY A 11 -0.462 -6.017 -3.558 1.00 0.00 C ATOM 151 C GLY A 11 -0.698 -5.060 -4.706 1.00 0.00 C ATOM 152 O GLY A 11 -0.098 -5.200 -5.772 1.00 0.00 O ATOM 0 H GLY A 11 -0.584 -5.013 -1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.609 -6.092 -3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.805 -7.011 -3.843 1.00 0.00 H new ATOM 156 N ASN A 12 -1.569 -4.087 -4.494 1.00 0.00 N ATOM 157 CA ASN A 12 -1.880 -3.110 -5.522 1.00 0.00 C ATOM 158 C ASN A 12 -0.970 -1.896 -5.409 1.00 0.00 C ATOM 159 O ASN A 12 -0.400 -1.626 -4.347 1.00 0.00 O ATOM 160 CB ASN A 12 -3.342 -2.684 -5.433 1.00 0.00 C ATOM 161 CG ASN A 12 -4.281 -3.631 -6.160 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.505 -3.488 -7.363 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.860 -4.580 -5.441 1.00 0.00 N ATOM 0 H ASN A 12 -2.073 -3.953 -3.618 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.711 -3.577 -6.492 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.634 -2.625 -4.385 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.449 -1.683 -5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.517 -5.224 -5.881 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.649 -4.667 -4.447 1.00 0.00 H new ATOM 170 N PHE A 13 -0.846 -1.176 -6.518 1.00 0.00 N ATOM 171 CA PHE A 13 0.064 -0.043 -6.621 1.00 0.00 C ATOM 172 C PHE A 13 -0.373 1.105 -5.722 1.00 0.00 C ATOM 173 O PHE A 13 -1.550 1.470 -5.685 1.00 0.00 O ATOM 174 CB PHE A 13 0.148 0.430 -8.077 1.00 0.00 C ATOM 175 CG PHE A 13 1.156 1.522 -8.310 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.492 1.214 -8.514 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.769 2.852 -8.328 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.422 2.214 -8.729 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.693 3.855 -8.543 1.00 0.00 C ATOM 180 CZ PHE A 13 3.021 3.536 -8.742 1.00 0.00 C ATOM 0 H PHE A 13 -1.374 -1.362 -7.371 1.00 0.00 H new ATOM 0 HA PHE A 13 1.049 -0.371 -6.289 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.397 -0.421 -8.711 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.834 0.784 -8.390 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.810 0.182 -8.505 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.269 3.108 -8.172 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.460 1.962 -8.887 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.377 4.888 -8.555 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.746 4.319 -8.908 1.00 0.00 H new ATOM 190 N CYS A 14 0.585 1.666 -5.006 1.00 0.00 N ATOM 191 CA CYS A 14 0.340 2.803 -4.138 1.00 0.00 C ATOM 192 C CYS A 14 1.303 3.936 -4.470 1.00 0.00 C ATOM 193 O CYS A 14 2.522 3.754 -4.448 1.00 0.00 O ATOM 194 CB CYS A 14 0.494 2.395 -2.669 1.00 0.00 C ATOM 195 SG CYS A 14 0.251 3.760 -1.484 1.00 0.00 S ATOM 0 H CYS A 14 1.554 1.346 -5.010 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.681 3.150 -4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.222 1.604 -2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.489 1.975 -2.523 1.00 0.00 H new ATOM 200 N ALA A 15 0.753 5.091 -4.821 1.00 0.00 N ATOM 201 CA ALA A 15 1.560 6.277 -5.062 1.00 0.00 C ATOM 202 C ALA A 15 2.112 6.805 -3.740 1.00 0.00 C ATOM 203 O ALA A 15 1.513 6.557 -2.690 1.00 0.00 O ATOM 204 CB ALA A 15 0.735 7.339 -5.774 1.00 0.00 C ATOM 0 H ALA A 15 -0.250 5.231 -4.945 1.00 0.00 H new ATOM 0 HA ALA A 15 2.400 6.016 -5.706 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.351 8.221 -5.948 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.383 6.947 -6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.121 7.610 -5.156 1.00 0.00 H new ATOM 210 N THR A 16 3.226 7.544 -3.804 1.00 0.00 N ATOM 211 CA THR A 16 3.952 7.991 -2.612 1.00 0.00 C ATOM 212 C THR A 16 3.012 8.421 -1.485 1.00 0.00 C ATOM 213 O THR A 16 2.179 9.312 -1.648 1.00 0.00 O ATOM 214 CB THR A 16 4.918 9.137 -2.950 1.00 0.00 C ATOM 215 OG1 THR A 16 4.266 10.107 -3.785 1.00 0.00 O ATOM 216 CG2 THR A 16 6.166 8.614 -3.645 1.00 0.00 C ATOM 0 H THR A 16 3.648 7.848 -4.682 1.00 0.00 H new ATOM 0 HA THR A 16 4.524 7.133 -2.260 1.00 0.00 H new ATOM 0 HB THR A 16 5.218 9.610 -2.015 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.347 10.242 -3.473 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.832 9.447 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.678 7.908 -2.991 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.884 8.112 -4.570 1.00 0.00 H new ATOM 224 N PRO A 17 3.149 7.768 -0.323 1.00 0.00 N ATOM 225 CA PRO A 17 2.152 7.814 0.752 1.00 0.00 C ATOM 226 C PRO A 17 2.016 9.167 1.438 1.00 0.00 C ATOM 227 O PRO A 17 0.902 9.615 1.701 1.00 0.00 O ATOM 228 CB PRO A 17 2.655 6.768 1.751 1.00 0.00 C ATOM 229 CG PRO A 17 4.121 6.673 1.507 1.00 0.00 C ATOM 230 CD PRO A 17 4.315 6.941 0.036 1.00 0.00 C ATOM 0 HA PRO A 17 1.156 7.625 0.351 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.445 7.070 2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.166 5.806 1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.665 7.399 2.111 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.499 5.687 1.777 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.252 7.464 -0.156 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.343 6.016 -0.540 1.00 0.00 H new ATOM 238 N GLU A 18 3.142 9.823 1.685 1.00 0.00 N ATOM 239 CA GLU A 18 3.198 10.951 2.617 1.00 0.00 C ATOM 240 C GLU A 18 2.231 12.077 2.250 1.00 0.00 C ATOM 241 O GLU A 18 1.676 12.733 3.133 1.00 0.00 O ATOM 242 CB GLU A 18 4.630 11.487 2.708 1.00 0.00 C ATOM 243 CG GLU A 18 4.845 12.449 3.862 1.00 0.00 C ATOM 244 CD GLU A 18 4.421 11.855 5.188 1.00 0.00 C ATOM 245 OE1 GLU A 18 5.006 10.833 5.602 1.00 0.00 O ATOM 246 OE2 GLU A 18 3.491 12.399 5.818 1.00 0.00 O ATOM 0 H GLU A 18 4.037 9.594 1.252 1.00 0.00 H new ATOM 0 HA GLU A 18 2.883 10.575 3.590 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.318 10.648 2.812 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.881 11.990 1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.898 12.726 3.910 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.282 13.364 3.679 1.00 0.00 H new ATOM 253 N VAL A 19 2.003 12.288 0.963 1.00 0.00 N ATOM 254 CA VAL A 19 1.162 13.397 0.522 1.00 0.00 C ATOM 255 C VAL A 19 -0.335 13.135 0.733 1.00 0.00 C ATOM 256 O VAL A 19 -1.126 14.073 0.749 1.00 0.00 O ATOM 257 CB VAL A 19 1.411 13.757 -0.961 1.00 0.00 C ATOM 258 CG1 VAL A 19 2.790 14.382 -1.142 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.255 12.530 -1.848 1.00 0.00 C ATOM 0 H VAL A 19 2.383 11.714 0.210 1.00 0.00 H new ATOM 0 HA VAL A 19 1.450 14.240 1.150 1.00 0.00 H new ATOM 0 HB VAL A 19 0.663 14.491 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.943 14.627 -2.193 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.859 15.290 -0.544 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.555 13.676 -0.819 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.435 12.807 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.974 11.769 -1.546 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.244 12.134 -1.747 1.00 0.00 H new ATOM 269 N HIS A 20 -0.736 11.876 0.903 1.00 0.00 N ATOM 270 CA HIS A 20 -2.165 11.571 1.050 1.00 0.00 C ATOM 271 C HIS A 20 -2.462 10.766 2.318 1.00 0.00 C ATOM 272 O HIS A 20 -3.529 10.908 2.913 1.00 0.00 O ATOM 273 CB HIS A 20 -2.698 10.835 -0.195 1.00 0.00 C ATOM 274 CG HIS A 20 -1.935 9.595 -0.577 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.352 8.319 -0.258 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.782 9.443 -1.271 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.487 7.441 -0.737 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.529 8.096 -1.355 1.00 0.00 N ATOM 0 H HIS A 20 -0.114 11.068 0.942 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.684 12.525 1.145 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.739 10.563 -0.020 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.686 11.525 -1.039 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.196 8.089 0.266 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.174 10.235 -1.682 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.556 6.368 -0.637 1.00 0.00 H new ATOM 287 N GLY A 21 -1.498 9.953 2.728 1.00 0.00 N ATOM 288 CA GLY A 21 -1.597 9.116 3.926 1.00 0.00 C ATOM 289 C GLY A 21 -2.701 8.059 3.899 1.00 0.00 C ATOM 290 O GLY A 21 -2.508 6.957 4.407 1.00 0.00 O ATOM 0 H GLY A 21 -0.611 9.852 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.641 8.615 4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.758 9.763 4.788 1.00 0.00 H new ATOM 294 N ASP A 22 -3.841 8.369 3.301 1.00 0.00 N ATOM 295 CA ASP A 22 -4.910 7.387 3.135 1.00 0.00 C ATOM 296 C ASP A 22 -4.917 6.845 1.718 1.00 0.00 C ATOM 297 O ASP A 22 -4.683 7.606 0.783 1.00 0.00 O ATOM 298 CB ASP A 22 -6.280 7.987 3.463 1.00 0.00 C ATOM 299 CG ASP A 22 -7.405 6.974 3.319 1.00 0.00 C ATOM 300 OD1 ASP A 22 -7.535 6.091 4.197 1.00 0.00 O ATOM 301 OD2 ASP A 22 -8.163 7.054 2.331 1.00 0.00 O ATOM 0 H ASP A 22 -4.053 9.292 2.921 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.717 6.573 3.833 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.270 8.373 4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.470 8.834 2.804 1.00 0.00 H new ATOM 306 N TRP A 23 -5.165 5.540 1.587 1.00 0.00 N ATOM 307 CA TRP A 23 -5.382 4.865 0.298 1.00 0.00 C ATOM 308 C TRP A 23 -5.390 3.356 0.497 1.00 0.00 C ATOM 309 O TRP A 23 -6.286 2.666 0.017 1.00 0.00 O ATOM 310 CB TRP A 23 -4.341 5.247 -0.767 1.00 0.00 C ATOM 311 CG TRP A 23 -4.862 6.231 -1.783 1.00 0.00 C ATOM 312 CD1 TRP A 23 -6.019 6.954 -1.705 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.247 6.600 -3.024 1.00 0.00 C ATOM 314 NE1 TRP A 23 -6.157 7.750 -2.810 1.00 0.00 N ATOM 315 CE2 TRP A 23 -5.087 7.551 -3.639 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.069 6.223 -3.677 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.787 8.126 -4.869 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -2.776 6.797 -4.900 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.630 7.738 -5.484 1.00 0.00 C ATOM 0 H TRP A 23 -5.222 4.908 2.386 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.350 5.201 -0.073 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.467 5.672 -0.274 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.010 4.345 -1.281 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.724 6.904 -0.888 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.933 8.389 -2.987 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.402 5.498 -3.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.445 8.853 -5.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.870 6.513 -5.415 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.370 8.167 -6.440 1.00 0.00 H new ATOM 330 N CYS A 24 -4.398 2.851 1.219 1.00 0.00 N ATOM 331 CA CYS A 24 -4.307 1.422 1.492 1.00 0.00 C ATOM 332 C CYS A 24 -5.388 1.005 2.483 1.00 0.00 C ATOM 333 O CYS A 24 -5.611 1.677 3.491 1.00 0.00 O ATOM 334 CB CYS A 24 -2.929 1.062 2.052 1.00 0.00 C ATOM 335 SG CYS A 24 -1.516 1.627 1.043 1.00 0.00 S ATOM 0 H CYS A 24 -3.646 3.408 1.625 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.453 0.888 0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.837 1.488 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.869 -0.021 2.161 1.00 0.00 H new ATOM 340 N CYS A 25 -6.059 -0.096 2.186 1.00 0.00 N ATOM 341 CA CYS A 25 -7.148 -0.581 3.030 1.00 0.00 C ATOM 342 C CYS A 25 -6.615 -1.359 4.230 1.00 0.00 C ATOM 343 O CYS A 25 -5.439 -1.721 4.275 1.00 0.00 O ATOM 344 CB CYS A 25 -8.091 -1.470 2.219 1.00 0.00 C ATOM 345 SG CYS A 25 -9.835 -1.361 2.733 1.00 0.00 S ATOM 0 H CYS A 25 -5.871 -0.674 1.367 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.695 0.287 3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.015 -1.198 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.761 -2.505 2.305 1.00 0.00 H new ATOM 350 N GLY A 26 -7.493 -1.608 5.198 1.00 0.00 N ATOM 351 CA GLY A 26 -7.126 -2.368 6.378 1.00 0.00 C ATOM 352 C GLY A 26 -6.017 -1.711 7.175 1.00 0.00 C ATOM 353 O GLY A 26 -6.058 -0.509 7.442 1.00 0.00 O ATOM 0 H GLY A 26 -8.463 -1.292 5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.003 -2.489 7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.810 -3.367 6.078 1.00 0.00 H new ATOM 357 N SER A 27 -5.024 -2.498 7.552 1.00 0.00 N ATOM 358 CA SER A 27 -3.872 -1.979 8.273 1.00 0.00 C ATOM 359 C SER A 27 -2.649 -2.004 7.364 1.00 0.00 C ATOM 360 O SER A 27 -1.508 -1.985 7.827 1.00 0.00 O ATOM 361 CB SER A 27 -3.618 -2.788 9.552 1.00 0.00 C ATOM 362 OG SER A 27 -2.635 -2.168 10.369 1.00 0.00 O ATOM 0 H SER A 27 -4.991 -3.501 7.371 1.00 0.00 H new ATOM 0 HA SER A 27 -4.073 -0.949 8.569 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.548 -2.889 10.112 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.293 -3.795 9.289 1.00 0.00 H new ATOM 0 HG SER A 27 -1.856 -1.933 9.822 1.00 0.00 H new ATOM 368 N LEU A 28 -2.907 -2.059 6.062 1.00 0.00 N ATOM 369 CA LEU A 28 -1.851 -2.104 5.060 1.00 0.00 C ATOM 370 C LEU A 28 -0.975 -0.866 5.136 1.00 0.00 C ATOM 371 O LEU A 28 -1.439 0.223 5.481 1.00 0.00 O ATOM 372 CB LEU A 28 -2.448 -2.191 3.656 1.00 0.00 C ATOM 373 CG LEU A 28 -2.772 -3.590 3.118 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.506 -4.448 4.133 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.601 -3.465 1.856 1.00 0.00 C ATOM 0 H LEU A 28 -3.850 -2.074 5.674 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.247 -2.989 5.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.366 -1.603 3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.754 -1.715 2.964 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.826 -4.086 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.711 -5.428 3.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.889 -4.566 5.024 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.446 -3.967 4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.832 -4.459 1.472 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.528 -2.938 2.081 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.040 -2.908 1.106 1.00 0.00 H new ATOM 387 N LYS A 29 0.287 -1.040 4.803 1.00 0.00 N ATOM 388 CA LYS A 29 1.218 0.067 4.743 1.00 0.00 C ATOM 389 C LYS A 29 1.612 0.316 3.297 1.00 0.00 C ATOM 390 O LYS A 29 1.759 -0.627 2.517 1.00 0.00 O ATOM 391 CB LYS A 29 2.463 -0.230 5.583 1.00 0.00 C ATOM 392 CG LYS A 29 2.156 -0.594 7.025 1.00 0.00 C ATOM 393 CD LYS A 29 3.427 -0.673 7.855 1.00 0.00 C ATOM 394 CE LYS A 29 3.169 -1.286 9.219 1.00 0.00 C ATOM 395 NZ LYS A 29 2.809 -2.724 9.120 1.00 0.00 N ATOM 0 H LYS A 29 0.694 -1.945 4.568 1.00 0.00 H new ATOM 0 HA LYS A 29 0.737 0.957 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.015 -1.048 5.121 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.116 0.643 5.569 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.483 0.148 7.455 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.637 -1.552 7.058 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.172 -1.266 7.324 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.844 0.327 7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.058 -1.176 9.841 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.364 -0.743 9.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.921 -3.175 10.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.821 -2.814 8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.433 -3.191 8.431 1.00 0.00 H new ATOM 409 N CYS A 30 1.760 1.576 2.935 1.00 0.00 N ATOM 410 CA CYS A 30 2.159 1.929 1.586 1.00 0.00 C ATOM 411 C CYS A 30 3.677 1.929 1.492 1.00 0.00 C ATOM 412 O CYS A 30 4.343 2.894 1.873 1.00 0.00 O ATOM 413 CB CYS A 30 1.586 3.295 1.203 1.00 0.00 C ATOM 414 SG CYS A 30 2.014 3.851 -0.481 1.00 0.00 S ATOM 0 H CYS A 30 1.610 2.372 3.555 1.00 0.00 H new ATOM 0 HA CYS A 30 1.764 1.193 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.500 3.258 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.941 4.037 1.918 1.00 0.00 H new ATOM 419 N VAL A 31 4.219 0.828 1.003 1.00 0.00 N ATOM 420 CA VAL A 31 5.653 0.634 0.966 1.00 0.00 C ATOM 421 C VAL A 31 6.088 0.091 -0.389 1.00 0.00 C ATOM 422 O VAL A 31 5.463 -0.823 -0.933 1.00 0.00 O ATOM 423 CB VAL A 31 6.111 -0.314 2.098 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.474 -1.687 1.963 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.627 -0.423 2.137 1.00 0.00 C ATOM 0 H VAL A 31 3.680 0.050 0.623 1.00 0.00 H new ATOM 0 HA VAL A 31 6.127 1.603 1.119 1.00 0.00 H new ATOM 0 HB VAL A 31 5.777 0.116 3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.817 -2.329 2.774 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.389 -1.591 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.758 -2.127 1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.923 -1.096 2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.988 -0.814 1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.058 0.563 2.311 1.00 0.00 H new ATOM 435 N SER A 32 7.136 0.690 -0.946 1.00 0.00 N ATOM 436 CA SER A 32 7.681 0.263 -2.227 1.00 0.00 C ATOM 437 C SER A 32 6.616 0.339 -3.316 1.00 0.00 C ATOM 438 O SER A 32 6.567 -0.492 -4.224 1.00 0.00 O ATOM 439 CB SER A 32 8.230 -1.151 -2.095 1.00 0.00 C ATOM 440 OG SER A 32 9.223 -1.215 -1.080 1.00 0.00 O ATOM 0 H SER A 32 7.627 1.479 -0.525 1.00 0.00 H new ATOM 0 HA SER A 32 8.493 0.931 -2.515 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.419 -1.840 -1.860 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.655 -1.471 -3.046 1.00 0.00 H new ATOM 0 HG SER A 32 9.561 -2.132 -1.011 1.00 0.00 H new ATOM 446 N ASN A 33 5.762 1.348 -3.187 1.00 0.00 N ATOM 447 CA ASN A 33 4.675 1.604 -4.122 1.00 0.00 C ATOM 448 C ASN A 33 3.653 0.478 -4.122 1.00 0.00 C ATOM 449 O ASN A 33 2.953 0.263 -5.110 1.00 0.00 O ATOM 450 CB ASN A 33 5.205 1.847 -5.536 1.00 0.00 C ATOM 451 CG ASN A 33 5.926 3.175 -5.658 1.00 0.00 C ATOM 452 OD1 ASN A 33 7.155 3.238 -5.596 1.00 0.00 O ATOM 453 ND2 ASN A 33 5.167 4.252 -5.796 1.00 0.00 N ATOM 0 H ASN A 33 5.806 2.019 -2.420 1.00 0.00 H new ATOM 0 HA ASN A 33 4.172 2.510 -3.784 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.884 1.040 -5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.375 1.820 -6.243 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.597 5.175 -5.855 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.152 4.158 -5.843 1.00 0.00 H new ATOM 460 N SER A 34 3.564 -0.234 -3.009 1.00 0.00 N ATOM 461 CA SER A 34 2.579 -1.288 -2.862 1.00 0.00 C ATOM 462 C SER A 34 1.996 -1.288 -1.453 1.00 0.00 C ATOM 463 O SER A 34 2.705 -1.035 -0.479 1.00 0.00 O ATOM 464 CB SER A 34 3.210 -2.645 -3.183 1.00 0.00 C ATOM 465 OG SER A 34 4.383 -2.867 -2.413 1.00 0.00 O ATOM 0 H SER A 34 4.164 -0.099 -2.195 1.00 0.00 H new ATOM 0 HA SER A 34 1.766 -1.105 -3.565 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.489 -3.439 -2.987 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.455 -2.692 -4.244 1.00 0.00 H new ATOM 0 HG SER A 34 4.578 -2.070 -1.877 1.00 0.00 H new ATOM 471 N CYS A 35 0.704 -1.548 -1.349 1.00 0.00 N ATOM 472 CA CYS A 35 0.056 -1.653 -0.051 1.00 0.00 C ATOM 473 C CYS A 35 0.119 -3.090 0.448 1.00 0.00 C ATOM 474 O CYS A 35 -0.251 -4.019 -0.271 1.00 0.00 O ATOM 475 CB CYS A 35 -1.399 -1.199 -0.141 1.00 0.00 C ATOM 476 SG CYS A 35 -1.615 0.533 -0.669 1.00 0.00 S ATOM 0 H CYS A 35 0.083 -1.690 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 35 0.581 -1.006 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.927 -1.848 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.869 -1.331 0.834 1.00 0.00 H new ATOM 481 N ARG A 36 0.601 -3.266 1.668 1.00 0.00 N ATOM 482 CA ARG A 36 0.711 -4.585 2.269 1.00 0.00 C ATOM 483 C ARG A 36 0.808 -4.464 3.781 1.00 0.00 C ATOM 484 O ARG A 36 0.316 -5.368 4.484 1.00 0.00 O ATOM 485 CB ARG A 36 1.925 -5.343 1.720 1.00 0.00 C ATOM 486 CG ARG A 36 3.256 -4.663 2.002 1.00 0.00 C ATOM 487 CD ARG A 36 4.430 -5.516 1.536 1.00 0.00 C ATOM 488 NE ARG A 36 4.449 -6.831 2.181 1.00 0.00 N ATOM 489 CZ ARG A 36 5.559 -7.520 2.438 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.745 -7.030 2.100 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.480 -8.705 3.028 1.00 0.00 N ATOM 492 OXT ARG A 36 1.358 -3.452 4.261 1.00 0.00 O ATOM 0 H ARG A 36 0.925 -2.505 2.265 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.185 -5.151 2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.941 -6.344 2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.810 -5.462 0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.285 -3.696 1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.347 -4.469 3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.377 -5.644 0.455 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.363 -4.995 1.750 1.00 0.00 H new ATOM 0 HE ARG A 36 3.556 -7.245 2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.809 -6.121 1.641 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.592 -7.562 2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.570 -9.087 3.284 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.329 -9.234 3.226 1.00 0.00 H new