USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 334 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 20 THR OG1 : rot -88:sc= 0.514 USER MOD Set 1.2: A 35 HIS : no HE2:sc= 0.834 K(o=1.3,f=-9.1!) USER MOD Set 2.1: A 13 THR OG1 : rot 110:sc= -1.12 USER MOD Set 2.2: A 14 GLN : amide:sc= -0.145 K(o=-1.3,f=-3!) USER MOD Set 3.1: A 11 SER OG : rot 9:sc= 0.0315 USER MOD Set 3.2: A 12 HIS : no HD1:sc= 0.0612 X(o=0.093,f=-0.072) USER MOD Set 4.1: A 4 HIS :FLIP no HD1:sc= 0.758 F(o=-2.5,f=0.19) USER MOD Set 4.2: A 6 ASN :FLIP amide:sc= -0.57 F(o=-2.5,f=0.19) USER MOD Single : A 1 VAL N :NH3+ -176:sc= -0.603 (180deg=-0.671) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -3.69! C(o=-3.7!,f=-17!) USER MOD Single : A 26 GLN : amide:sc= -0.115 K(o=-0.11,f=-1.5!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -133:sc= 0.507 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.082 16.803 10.746 1.00 0.00 N ATOM 2 CA VAL A 1 1.391 17.964 10.211 1.00 0.00 C ATOM 3 C VAL A 1 1.818 18.182 8.758 1.00 0.00 C ATOM 4 O VAL A 1 1.067 18.748 7.965 1.00 0.00 O ATOM 5 CB VAL A 1 1.651 19.183 11.099 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.132 19.566 11.085 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.773 20.364 10.679 1.00 0.00 C ATOM 0 H1 VAL A 1 1.744 16.612 11.711 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.892 15.978 10.142 1.00 0.00 H new ATOM 0 H3 VAL A 1 3.105 16.988 10.768 1.00 0.00 H new ATOM 0 HA VAL A 1 0.313 17.801 10.212 1.00 0.00 H new ATOM 0 HB VAL A 1 1.385 18.916 12.122 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.289 20.435 11.724 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.727 18.731 11.455 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.436 19.805 10.066 1.00 0.00 H new ATOM 0 HG21 VAL A 1 0.977 21.217 11.326 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.993 20.631 9.645 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.277 20.086 10.766 1.00 0.00 H new ATOM 17 N VAL A 2 3.021 17.719 8.452 1.00 0.00 N ATOM 18 CA VAL A 2 3.555 17.854 7.108 1.00 0.00 C ATOM 19 C VAL A 2 2.912 16.803 6.201 1.00 0.00 C ATOM 20 O VAL A 2 2.743 17.030 5.004 1.00 0.00 O ATOM 21 CB VAL A 2 5.082 17.762 7.139 1.00 0.00 C ATOM 22 CG1 VAL A 2 5.670 18.755 8.144 1.00 0.00 C ATOM 23 CG2 VAL A 2 5.539 16.335 7.447 1.00 0.00 C ATOM 0 H VAL A 2 3.641 17.250 9.112 1.00 0.00 H new ATOM 0 HA VAL A 2 3.310 18.833 6.697 1.00 0.00 H new ATOM 0 HB VAL A 2 5.454 18.026 6.149 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.757 18.669 8.147 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.387 19.769 7.862 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.286 18.535 9.140 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.628 16.297 7.463 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.151 16.030 8.419 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.164 15.659 6.679 1.00 0.00 H new ATOM 33 N SER A 3 2.570 15.675 6.806 1.00 0.00 N ATOM 34 CA SER A 3 1.945 14.589 6.069 1.00 0.00 C ATOM 35 C SER A 3 0.532 14.991 5.644 1.00 0.00 C ATOM 36 O SER A 3 -0.092 15.843 6.275 1.00 0.00 O ATOM 37 CB SER A 3 1.904 13.308 6.904 1.00 0.00 C ATOM 38 OG SER A 3 1.266 13.512 8.162 1.00 0.00 O ATOM 0 H SER A 3 2.714 15.489 7.799 1.00 0.00 H new ATOM 0 HA SER A 3 2.543 14.391 5.179 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.376 12.531 6.351 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.920 12.948 7.067 1.00 0.00 H new ATOM 0 HG SER A 3 1.258 12.671 8.665 1.00 0.00 H new ATOM 44 N HIS A 4 0.067 14.359 4.576 1.00 0.00 N ATOM 45 CA HIS A 4 -1.262 14.639 4.060 1.00 0.00 C ATOM 46 C HIS A 4 -1.790 13.414 3.311 1.00 0.00 C ATOM 47 O HIS A 4 -2.859 12.899 3.633 1.00 0.00 O ATOM 48 CB HIS A 4 -1.255 15.904 3.198 1.00 0.00 C ATOM 49 CG HIS A 4 -2.629 16.377 2.792 1.00 0.00 C ATOM 50 ND1 HIS A 4 -3.067 16.958 1.638 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 -3.733 16.276 3.621 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 -4.369 17.196 1.755 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 -4.783 16.775 2.985 1.00 0.00 N flip ATOM 0 H HIS A 4 0.587 13.654 4.054 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.943 14.837 4.888 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.754 16.702 3.746 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.666 15.716 2.300 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.738 15.861 4.618 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.996 17.648 1.001 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.733 16.834 3.351 1.00 0.00 H new ATOM 61 N PHE A 5 -1.016 12.984 2.325 1.00 0.00 N ATOM 62 CA PHE A 5 -1.387 11.822 1.535 1.00 0.00 C ATOM 63 C PHE A 5 -2.731 12.040 0.837 1.00 0.00 C ATOM 64 O PHE A 5 -3.697 12.471 1.464 1.00 0.00 O ATOM 65 CB PHE A 5 -1.514 10.644 2.504 1.00 0.00 C ATOM 66 CG PHE A 5 -2.597 9.636 2.119 1.00 0.00 C ATOM 67 CD1 PHE A 5 -2.560 9.028 0.903 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.598 9.347 2.992 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.566 8.092 0.545 1.00 0.00 C ATOM 70 CE2 PHE A 5 -4.605 8.411 2.635 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.567 7.803 1.419 1.00 0.00 C ATOM 0 H PHE A 5 -0.134 13.419 2.055 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.635 11.638 0.768 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.555 10.128 2.560 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.728 11.029 3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.765 9.257 0.209 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.628 9.829 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.536 7.610 -0.421 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.400 8.182 3.329 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.332 7.091 1.147 1.00 0.00 H new ATOM 81 N ASN A 6 -2.749 11.731 -0.451 1.00 0.00 N ATOM 82 CA ASN A 6 -3.941 11.944 -1.255 1.00 0.00 C ATOM 83 C ASN A 6 -3.905 11.012 -2.468 1.00 0.00 C ATOM 84 O ASN A 6 -2.887 10.915 -3.151 1.00 0.00 O ATOM 85 CB ASN A 6 -4.009 13.384 -1.766 1.00 0.00 C ATOM 86 CG ASN A 6 -3.901 14.382 -0.611 1.00 0.00 C ATOM 87 OD1 ASN A 6 -5.063 14.658 -0.025 1.00 0.00 O flip ATOM 88 ND2 ASN A 6 -2.835 14.869 -0.275 1.00 0.00 N flip ATOM 0 H ASN A 6 -1.958 11.335 -0.958 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.811 11.742 -0.630 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.203 13.559 -2.479 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.946 13.540 -2.300 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.980 14.613 -0.768 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.799 15.532 0.499 1.00 0.00 H new ATOM 95 N ASP A 7 -5.030 10.352 -2.699 1.00 0.00 N ATOM 96 CA ASP A 7 -5.166 9.489 -3.860 1.00 0.00 C ATOM 97 C ASP A 7 -4.097 8.395 -3.805 1.00 0.00 C ATOM 98 O ASP A 7 -3.301 8.347 -2.869 1.00 0.00 O ATOM 99 CB ASP A 7 -4.970 10.276 -5.158 1.00 0.00 C ATOM 100 CG ASP A 7 -5.582 11.678 -5.162 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.867 11.713 -5.266 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.866 12.687 -5.071 1.00 0.00 O ATOM 0 H ASP A 7 -5.856 10.397 -2.102 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.168 9.061 -3.846 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.901 10.362 -5.356 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.401 9.705 -5.980 1.00 0.00 H new ATOM 107 N CYS A 8 -4.115 7.543 -4.820 1.00 0.00 N ATOM 108 CA CYS A 8 -3.137 6.473 -4.915 1.00 0.00 C ATOM 109 C CYS A 8 -3.145 5.941 -6.349 1.00 0.00 C ATOM 110 O CYS A 8 -4.191 5.555 -6.867 1.00 0.00 O ATOM 111 CB CYS A 8 -3.409 5.366 -3.895 1.00 0.00 C ATOM 112 SG CYS A 8 -4.035 3.801 -4.609 1.00 0.00 S ATOM 0 H CYS A 8 -4.791 7.572 -5.583 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.146 6.861 -4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.487 5.158 -3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.133 5.732 -3.167 1.00 0.00 H new ATOM 117 N PRO A 9 -1.982 5.910 -7.015 1.00 0.00 N ATOM 118 CA PRO A 9 -1.881 5.271 -8.328 1.00 0.00 C ATOM 119 C PRO A 9 -2.035 3.760 -8.247 1.00 0.00 C ATOM 120 O PRO A 9 -2.201 3.208 -7.161 1.00 0.00 O ATOM 121 CB PRO A 9 -0.490 5.674 -8.823 1.00 0.00 C ATOM 122 CG PRO A 9 0.290 5.886 -7.557 1.00 0.00 C ATOM 123 CD PRO A 9 -0.689 6.473 -6.582 1.00 0.00 C ATOM 0 HA PRO A 9 -2.676 5.587 -9.003 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.044 4.896 -9.443 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.527 6.580 -9.427 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.700 4.947 -7.186 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.132 6.558 -7.722 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.452 6.192 -5.556 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.692 7.562 -6.622 1.00 0.00 H new ATOM 131 N ASP A 10 -1.973 3.128 -9.411 1.00 0.00 N ATOM 132 CA ASP A 10 -2.197 1.695 -9.495 1.00 0.00 C ATOM 133 C ASP A 10 -0.999 1.035 -10.180 1.00 0.00 C ATOM 134 O ASP A 10 -0.434 0.074 -9.659 1.00 0.00 O ATOM 135 CB ASP A 10 -3.446 1.381 -10.322 1.00 0.00 C ATOM 136 CG ASP A 10 -3.736 -0.109 -10.516 1.00 0.00 C ATOM 137 OD1 ASP A 10 -4.355 -0.754 -9.658 1.00 0.00 O ATOM 138 OD2 ASP A 10 -3.291 -0.612 -11.618 1.00 0.00 O ATOM 0 H ASP A 10 -1.771 3.582 -10.302 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.329 1.314 -8.482 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.308 1.844 -9.841 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.341 1.846 -11.302 1.00 0.00 H new ATOM 143 N SER A 11 -0.646 1.576 -11.336 1.00 0.00 N ATOM 144 CA SER A 11 0.371 0.962 -12.172 1.00 0.00 C ATOM 145 C SER A 11 1.717 0.962 -11.442 1.00 0.00 C ATOM 146 O SER A 11 2.497 1.905 -11.573 1.00 0.00 O ATOM 147 CB SER A 11 0.495 1.686 -13.514 1.00 0.00 C ATOM 148 OG SER A 11 1.484 1.093 -14.351 1.00 0.00 O ATOM 0 H SER A 11 -1.047 2.434 -11.714 1.00 0.00 H new ATOM 0 HA SER A 11 0.072 -0.067 -12.373 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.468 1.671 -14.024 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.747 2.732 -13.340 1.00 0.00 H new ATOM 0 HG SER A 11 1.793 0.255 -13.949 1.00 0.00 H new ATOM 154 N HIS A 12 1.948 -0.104 -10.692 1.00 0.00 N ATOM 155 CA HIS A 12 3.230 -0.294 -10.035 1.00 0.00 C ATOM 156 C HIS A 12 3.600 0.972 -9.260 1.00 0.00 C ATOM 157 O HIS A 12 4.136 1.920 -9.831 1.00 0.00 O ATOM 158 CB HIS A 12 4.303 -0.707 -11.045 1.00 0.00 C ATOM 159 CG HIS A 12 3.866 -1.797 -11.993 1.00 0.00 C ATOM 160 ND1 HIS A 12 3.235 -1.534 -13.197 1.00 0.00 N ATOM 161 CD2 HIS A 12 3.977 -3.153 -11.905 1.00 0.00 C ATOM 162 CE1 HIS A 12 2.982 -2.688 -13.796 1.00 0.00 C ATOM 163 NE2 HIS A 12 3.443 -3.690 -12.994 1.00 0.00 N ATOM 0 H HIS A 12 1.269 -0.846 -10.524 1.00 0.00 H new ATOM 0 HA HIS A 12 3.158 -1.111 -9.317 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.598 0.168 -11.625 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.187 -1.043 -10.503 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.424 -3.698 -11.087 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.496 -2.813 -14.752 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.386 -4.688 -13.198 1.00 0.00 H new ATOM 171 N THR A 13 3.301 0.947 -7.969 1.00 0.00 N ATOM 172 CA THR A 13 3.567 2.092 -7.116 1.00 0.00 C ATOM 173 C THR A 13 3.845 1.637 -5.682 1.00 0.00 C ATOM 174 O THR A 13 4.988 1.657 -5.231 1.00 0.00 O ATOM 175 CB THR A 13 2.381 3.051 -7.229 1.00 0.00 C ATOM 176 OG1 THR A 13 2.130 3.456 -5.886 1.00 0.00 O ATOM 177 CG2 THR A 13 1.092 2.342 -7.652 1.00 0.00 C ATOM 0 H THR A 13 2.877 0.151 -7.493 1.00 0.00 H new ATOM 0 HA THR A 13 4.465 2.622 -7.435 1.00 0.00 H new ATOM 0 HB THR A 13 2.617 3.835 -7.949 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.381 4.397 -5.776 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.282 3.068 -7.717 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.237 1.873 -8.625 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.838 1.580 -6.916 1.00 0.00 H new ATOM 185 N GLN A 14 2.778 1.236 -5.005 1.00 0.00 N ATOM 186 CA GLN A 14 2.902 0.710 -3.657 1.00 0.00 C ATOM 187 C GLN A 14 2.597 -0.789 -3.642 1.00 0.00 C ATOM 188 O GLN A 14 2.865 -1.472 -2.655 1.00 0.00 O ATOM 189 CB GLN A 14 1.990 1.464 -2.687 1.00 0.00 C ATOM 190 CG GLN A 14 0.530 1.395 -3.141 1.00 0.00 C ATOM 191 CD GLN A 14 0.120 2.678 -3.867 1.00 0.00 C ATOM 192 OE1 GLN A 14 0.559 3.770 -3.546 1.00 0.00 O ATOM 193 NE2 GLN A 14 -0.743 2.486 -4.860 1.00 0.00 N ATOM 0 H GLN A 14 1.824 1.265 -5.366 1.00 0.00 H new ATOM 0 HA GLN A 14 3.930 0.856 -3.325 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.084 1.038 -1.688 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.305 2.505 -2.621 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.391 0.539 -3.801 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.116 1.239 -2.277 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.071 1.545 -5.076 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.077 3.280 -5.406 1.00 0.00 H new ATOM 202 N PHE A 15 2.039 -1.259 -4.749 1.00 0.00 N ATOM 203 CA PHE A 15 1.781 -2.678 -4.914 1.00 0.00 C ATOM 204 C PHE A 15 1.035 -3.245 -3.704 1.00 0.00 C ATOM 205 O PHE A 15 1.638 -3.498 -2.661 1.00 0.00 O ATOM 206 CB PHE A 15 3.141 -3.370 -5.028 1.00 0.00 C ATOM 207 CG PHE A 15 4.297 -2.420 -5.349 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.424 -1.903 -6.601 1.00 0.00 C ATOM 209 CD2 PHE A 15 5.197 -2.093 -4.383 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.497 -1.020 -6.899 1.00 0.00 C ATOM 211 CE2 PHE A 15 6.269 -1.212 -4.681 1.00 0.00 C ATOM 212 CZ PHE A 15 6.397 -0.694 -5.933 1.00 0.00 C ATOM 0 H PHE A 15 1.759 -0.680 -5.541 1.00 0.00 H new ATOM 0 HA PHE A 15 1.164 -2.843 -5.798 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.356 -3.884 -4.091 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.085 -4.133 -5.804 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.710 -2.163 -7.368 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.096 -2.504 -3.389 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.598 -0.608 -7.892 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.984 -0.953 -3.914 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.213 -0.024 -6.159 1.00 0.00 H new ATOM 222 N CYS A 16 -0.265 -3.426 -3.882 1.00 0.00 N ATOM 223 CA CYS A 16 -1.074 -4.086 -2.871 1.00 0.00 C ATOM 224 C CYS A 16 -2.428 -4.434 -3.492 1.00 0.00 C ATOM 225 O CYS A 16 -3.072 -3.583 -4.103 1.00 0.00 O ATOM 226 CB CYS A 16 -1.226 -3.224 -1.616 1.00 0.00 C ATOM 227 SG CYS A 16 -0.925 -1.437 -1.872 1.00 0.00 S ATOM 0 H CYS A 16 -0.779 -3.127 -4.711 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.579 -5.001 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.234 -3.356 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.536 -3.589 -0.856 1.00 0.00 H new ATOM 232 N PHE A 17 -2.821 -5.687 -3.312 1.00 0.00 N ATOM 233 CA PHE A 17 -4.084 -6.160 -3.854 1.00 0.00 C ATOM 234 C PHE A 17 -5.205 -6.038 -2.819 1.00 0.00 C ATOM 235 O PHE A 17 -6.260 -5.476 -3.105 1.00 0.00 O ATOM 236 CB PHE A 17 -3.893 -7.635 -4.210 1.00 0.00 C ATOM 237 CG PHE A 17 -2.953 -7.873 -5.394 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.607 -7.888 -5.200 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.463 -8.068 -6.640 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.735 -8.109 -6.299 1.00 0.00 C ATOM 241 CE2 PHE A 17 -2.591 -8.288 -7.738 1.00 0.00 C ATOM 242 CZ PHE A 17 -1.245 -8.304 -7.544 1.00 0.00 C ATOM 0 H PHE A 17 -2.287 -6.389 -2.799 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.362 -5.564 -4.723 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.503 -8.161 -3.338 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.865 -8.072 -4.438 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.202 -7.732 -4.211 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.532 -8.055 -6.794 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.334 -8.122 -6.146 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.996 -8.443 -8.727 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.581 -8.472 -8.379 1.00 0.00 H new ATOM 252 N HIS A 18 -4.935 -6.574 -1.638 1.00 0.00 N ATOM 253 CA HIS A 18 -5.897 -6.509 -0.550 1.00 0.00 C ATOM 254 C HIS A 18 -5.314 -5.691 0.604 1.00 0.00 C ATOM 255 O HIS A 18 -5.306 -6.142 1.748 1.00 0.00 O ATOM 256 CB HIS A 18 -6.328 -7.914 -0.122 1.00 0.00 C ATOM 257 CG HIS A 18 -5.204 -8.759 0.428 1.00 0.00 C ATOM 258 ND1 HIS A 18 -4.285 -9.403 -0.382 1.00 0.00 N ATOM 259 CD2 HIS A 18 -4.862 -9.060 1.714 1.00 0.00 C ATOM 260 CE1 HIS A 18 -3.432 -10.059 0.392 1.00 0.00 C ATOM 261 NE2 HIS A 18 -3.792 -9.845 1.690 1.00 0.00 N ATOM 0 H HIS A 18 -4.065 -7.055 -1.410 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.800 -6.001 -0.889 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.109 -7.829 0.634 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.768 -8.425 -0.979 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.375 -8.718 2.601 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.599 -10.657 0.054 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.317 -10.226 2.508 1.00 0.00 H new ATOM 269 N GLY A 19 -4.839 -4.502 0.262 1.00 0.00 N ATOM 270 CA GLY A 19 -4.368 -3.567 1.269 1.00 0.00 C ATOM 271 C GLY A 19 -4.670 -2.123 0.862 1.00 0.00 C ATOM 272 O GLY A 19 -4.253 -1.675 -0.206 1.00 0.00 O ATOM 0 H GLY A 19 -4.770 -4.165 -0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.844 -3.786 2.225 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.295 -3.691 1.412 1.00 0.00 H new ATOM 276 N THR A 20 -5.392 -1.435 1.732 1.00 0.00 N ATOM 277 CA THR A 20 -5.775 -0.058 1.466 1.00 0.00 C ATOM 278 C THR A 20 -4.575 0.737 0.948 1.00 0.00 C ATOM 279 O THR A 20 -3.671 1.073 1.712 1.00 0.00 O ATOM 280 CB THR A 20 -6.381 0.520 2.746 1.00 0.00 C ATOM 281 OG1 THR A 20 -6.161 -0.493 3.724 1.00 0.00 O ATOM 282 CG2 THR A 20 -7.904 0.641 2.670 1.00 0.00 C ATOM 0 H THR A 20 -5.723 -1.805 2.623 1.00 0.00 H new ATOM 0 HA THR A 20 -6.527 -0.001 0.679 1.00 0.00 H new ATOM 0 HB THR A 20 -5.948 1.501 2.941 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.912 -1.123 3.717 1.00 0.00 H new ATOM 0 HG21 THR A 20 -8.283 1.056 3.604 1.00 0.00 H new ATOM 0 HG22 THR A 20 -8.176 1.298 1.844 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.340 -0.345 2.508 1.00 0.00 H new ATOM 290 N CYS A 21 -4.605 1.016 -0.347 1.00 0.00 N ATOM 291 CA CYS A 21 -3.476 1.654 -1.001 1.00 0.00 C ATOM 292 C CYS A 21 -3.343 3.077 -0.452 1.00 0.00 C ATOM 293 O CYS A 21 -4.344 3.739 -0.186 1.00 0.00 O ATOM 294 CB CYS A 21 -3.624 1.642 -2.524 1.00 0.00 C ATOM 295 SG CYS A 21 -4.919 2.756 -3.179 1.00 0.00 S ATOM 0 H CYS A 21 -5.394 0.812 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.565 1.096 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.668 1.918 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.844 0.624 -2.845 1.00 0.00 H new ATOM 300 N ARG A 22 -2.098 3.503 -0.299 1.00 0.00 N ATOM 301 CA ARG A 22 -1.821 4.862 0.134 1.00 0.00 C ATOM 302 C ARG A 22 -0.508 5.356 -0.476 1.00 0.00 C ATOM 303 O ARG A 22 0.452 4.597 -0.589 1.00 0.00 O ATOM 304 CB ARG A 22 -1.731 4.946 1.659 1.00 0.00 C ATOM 305 CG ARG A 22 -3.072 4.598 2.308 1.00 0.00 C ATOM 306 CD ARG A 22 -3.074 4.964 3.794 1.00 0.00 C ATOM 307 NE ARG A 22 -4.353 4.554 4.414 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.667 4.762 5.711 1.00 0.00 C ATOM 309 NH1 ARG A 22 -3.797 5.379 6.488 1.00 0.00 N ATOM 310 NH2 ARG A 22 -5.852 4.346 6.205 1.00 0.00 N ATOM 0 H ARG A 22 -1.270 2.931 -0.467 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.643 5.493 -0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.961 4.264 2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.430 5.951 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.876 5.129 1.798 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.270 3.533 2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.242 4.473 4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.931 6.038 3.913 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.041 4.085 3.825 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.904 5.691 6.107 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.018 5.544 7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.519 3.870 5.598 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.081 4.507 7.186 1.00 0.00 H new ATOM 320 N PHE A 23 -0.509 6.626 -0.853 1.00 0.00 N ATOM 321 CA PHE A 23 0.676 7.236 -1.432 1.00 0.00 C ATOM 322 C PHE A 23 0.921 8.627 -0.844 1.00 0.00 C ATOM 323 O PHE A 23 0.236 9.585 -1.201 1.00 0.00 O ATOM 324 CB PHE A 23 0.421 7.368 -2.935 1.00 0.00 C ATOM 325 CG PHE A 23 1.681 7.653 -3.757 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.563 6.653 -4.018 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.916 8.908 -4.226 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.732 6.917 -4.781 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.084 9.172 -4.989 1.00 0.00 C ATOM 330 CZ PHE A 23 3.968 8.171 -5.250 1.00 0.00 C ATOM 0 H PHE A 23 -1.312 7.250 -0.769 1.00 0.00 H new ATOM 0 HA PHE A 23 1.552 6.623 -1.220 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.037 6.448 -3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.299 8.169 -3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.375 5.657 -3.645 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.215 9.703 -4.018 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.433 6.122 -4.988 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.271 10.168 -5.362 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.857 8.373 -5.830 1.00 0.00 H new ATOM 340 N LEU A 24 1.899 8.695 0.046 1.00 0.00 N ATOM 341 CA LEU A 24 2.227 9.948 0.704 1.00 0.00 C ATOM 342 C LEU A 24 2.840 10.909 -0.316 1.00 0.00 C ATOM 343 O LEU A 24 4.033 10.836 -0.605 1.00 0.00 O ATOM 344 CB LEU A 24 3.117 9.696 1.923 1.00 0.00 C ATOM 345 CG LEU A 24 2.656 10.337 3.233 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.447 9.787 4.421 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.730 11.864 3.154 1.00 0.00 C ATOM 0 H LEU A 24 2.476 7.902 0.327 1.00 0.00 H new ATOM 0 HA LEU A 24 1.325 10.424 1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.194 8.619 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.120 10.059 1.697 1.00 0.00 H new ATOM 0 HG LEU A 24 1.610 10.073 3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.099 10.259 5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.299 8.709 4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.507 10.000 4.282 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.397 12.294 4.099 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.758 12.169 2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.088 12.218 2.348 1.00 0.00 H new ATOM 359 N VAL A 25 1.994 11.788 -0.834 1.00 0.00 N ATOM 360 CA VAL A 25 2.414 12.701 -1.884 1.00 0.00 C ATOM 361 C VAL A 25 3.437 13.688 -1.318 1.00 0.00 C ATOM 362 O VAL A 25 4.310 14.165 -2.041 1.00 0.00 O ATOM 363 CB VAL A 25 1.194 13.391 -2.497 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.616 14.535 -3.420 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.311 12.386 -3.238 1.00 0.00 C ATOM 0 H VAL A 25 1.020 11.887 -0.546 1.00 0.00 H new ATOM 0 HA VAL A 25 2.902 12.155 -2.691 1.00 0.00 H new ATOM 0 HB VAL A 25 0.607 13.817 -1.684 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.729 15.008 -3.842 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.184 15.271 -2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.236 14.142 -4.226 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.549 12.902 -3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.885 11.917 -4.037 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.033 11.621 -2.542 1.00 0.00 H new ATOM 375 N GLN A 26 3.295 13.964 -0.030 1.00 0.00 N ATOM 376 CA GLN A 26 4.142 14.949 0.622 1.00 0.00 C ATOM 377 C GLN A 26 5.592 14.460 0.659 1.00 0.00 C ATOM 378 O GLN A 26 6.521 15.264 0.608 1.00 0.00 O ATOM 379 CB GLN A 26 3.634 15.262 2.031 1.00 0.00 C ATOM 380 CG GLN A 26 2.293 15.999 1.978 1.00 0.00 C ATOM 381 CD GLN A 26 2.485 17.455 1.546 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.581 17.988 1.542 1.00 0.00 O ATOM 383 NE2 GLN A 26 1.359 18.062 1.181 1.00 0.00 N ATOM 0 H GLN A 26 2.606 13.523 0.580 1.00 0.00 H new ATOM 0 HA GLN A 26 4.104 15.872 0.044 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.522 14.336 2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.367 15.871 2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.624 15.494 1.281 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.817 15.966 2.958 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.474 17.555 1.209 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.380 19.034 0.873 1.00 0.00 H new ATOM 392 N GLU A 27 5.739 13.147 0.745 1.00 0.00 N ATOM 393 CA GLU A 27 7.059 12.543 0.799 1.00 0.00 C ATOM 394 C GLU A 27 7.286 11.656 -0.427 1.00 0.00 C ATOM 395 O GLU A 27 8.313 10.988 -0.532 1.00 0.00 O ATOM 396 CB GLU A 27 7.248 11.749 2.092 1.00 0.00 C ATOM 397 CG GLU A 27 6.998 12.631 3.318 1.00 0.00 C ATOM 398 CD GLU A 27 7.990 13.794 3.368 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.209 13.572 3.346 1.00 0.00 O ATOM 400 OE2 GLU A 27 7.453 14.966 3.431 1.00 0.00 O ATOM 0 H GLU A 27 4.965 12.484 0.779 1.00 0.00 H new ATOM 0 HA GLU A 27 7.802 13.340 0.791 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.565 10.900 2.105 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.260 11.345 2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.979 13.018 3.290 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.087 12.033 4.225 1.00 0.00 H new ATOM 407 N ASP A 28 6.310 11.679 -1.324 1.00 0.00 N ATOM 408 CA ASP A 28 6.368 10.847 -2.514 1.00 0.00 C ATOM 409 C ASP A 28 6.856 9.448 -2.130 1.00 0.00 C ATOM 410 O ASP A 28 7.795 8.928 -2.730 1.00 0.00 O ATOM 411 CB ASP A 28 7.345 11.422 -3.541 1.00 0.00 C ATOM 412 CG ASP A 28 7.300 10.758 -4.918 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.231 10.640 -5.537 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.439 10.344 -5.361 1.00 0.00 O ATOM 0 H ASP A 28 5.475 12.261 -1.250 1.00 0.00 H new ATOM 0 HA ASP A 28 5.369 10.810 -2.948 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.139 12.486 -3.660 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.357 11.336 -3.145 1.00 0.00 H new ATOM 419 N LYS A 29 6.195 8.880 -1.132 1.00 0.00 N ATOM 420 CA LYS A 29 6.580 7.572 -0.629 1.00 0.00 C ATOM 421 C LYS A 29 5.371 6.635 -0.678 1.00 0.00 C ATOM 422 O LYS A 29 4.300 6.974 -0.179 1.00 0.00 O ATOM 423 CB LYS A 29 7.208 7.696 0.761 1.00 0.00 C ATOM 424 CG LYS A 29 8.679 8.101 0.665 1.00 0.00 C ATOM 425 CD LYS A 29 9.594 6.880 0.776 1.00 0.00 C ATOM 426 CE LYS A 29 9.807 6.485 2.238 1.00 0.00 C ATOM 427 NZ LYS A 29 10.662 5.282 2.331 1.00 0.00 N ATOM 0 H LYS A 29 5.396 9.301 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 29 7.350 7.131 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.661 8.436 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.123 6.746 1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.859 8.609 -0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.917 8.811 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.158 6.044 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.555 7.098 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.270 7.310 2.780 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.845 6.292 2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.796 5.028 3.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.206 4.492 1.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.586 5.479 1.897 1.00 0.00 H new ATOM 440 N PRO A 30 5.520 5.446 -1.277 1.00 0.00 N ATOM 441 CA PRO A 30 4.420 4.481 -1.321 1.00 0.00 C ATOM 442 C PRO A 30 4.102 3.907 0.050 1.00 0.00 C ATOM 443 O PRO A 30 4.925 3.974 0.962 1.00 0.00 O ATOM 444 CB PRO A 30 4.922 3.403 -2.285 1.00 0.00 C ATOM 445 CG PRO A 30 6.416 3.475 -2.153 1.00 0.00 C ATOM 446 CD PRO A 30 6.726 4.931 -1.952 1.00 0.00 C ATOM 0 HA PRO A 30 3.484 4.936 -1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.543 2.417 -2.015 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.600 3.599 -3.308 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.766 2.878 -1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.909 3.087 -3.045 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.619 5.072 -1.343 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.904 5.439 -2.900 1.00 0.00 H new ATOM 454 N ALA A 31 2.904 3.351 0.160 1.00 0.00 N ATOM 455 CA ALA A 31 2.485 2.712 1.396 1.00 0.00 C ATOM 456 C ALA A 31 1.245 1.856 1.130 1.00 0.00 C ATOM 457 O ALA A 31 0.475 2.143 0.215 1.00 0.00 O ATOM 458 CB ALA A 31 2.238 3.780 2.465 1.00 0.00 C ATOM 0 H ALA A 31 2.210 3.330 -0.587 1.00 0.00 H new ATOM 0 HA ALA A 31 3.267 2.051 1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.924 3.301 3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.157 4.340 2.639 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.457 4.461 2.126 1.00 0.00 H new ATOM 464 N CYS A 32 1.093 0.823 1.944 1.00 0.00 N ATOM 465 CA CYS A 32 -0.072 -0.041 1.848 1.00 0.00 C ATOM 466 C CYS A 32 -0.521 -0.402 3.265 1.00 0.00 C ATOM 467 O CYS A 32 0.308 -0.583 4.156 1.00 0.00 O ATOM 468 CB CYS A 32 0.215 -1.285 1.005 1.00 0.00 C ATOM 469 SG CYS A 32 0.630 -0.947 -0.745 1.00 0.00 S ATOM 0 H CYS A 32 1.757 0.564 2.674 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.878 0.486 1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.040 -1.833 1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.657 -1.938 1.037 1.00 0.00 H new ATOM 474 N VAL A 33 -1.832 -0.497 3.429 1.00 0.00 N ATOM 475 CA VAL A 33 -2.398 -0.940 4.692 1.00 0.00 C ATOM 476 C VAL A 33 -3.098 -2.285 4.490 1.00 0.00 C ATOM 477 O VAL A 33 -4.285 -2.328 4.168 1.00 0.00 O ATOM 478 CB VAL A 33 -3.325 0.138 5.257 1.00 0.00 C ATOM 479 CG1 VAL A 33 -3.858 -0.263 6.634 1.00 0.00 C ATOM 480 CG2 VAL A 33 -2.619 1.493 5.316 1.00 0.00 C ATOM 0 H VAL A 33 -2.519 -0.275 2.708 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.611 -1.092 5.430 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.176 0.233 4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.514 0.521 7.013 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.417 -1.195 6.551 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.023 -0.401 7.321 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.300 2.241 5.721 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.740 1.418 5.956 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.312 1.788 4.312 1.00 0.00 H new ATOM 490 N CYS A 34 -2.334 -3.350 4.684 1.00 0.00 N ATOM 491 CA CYS A 34 -2.815 -4.684 4.369 1.00 0.00 C ATOM 492 C CYS A 34 -3.894 -5.058 5.388 1.00 0.00 C ATOM 493 O CYS A 34 -3.896 -4.552 6.509 1.00 0.00 O ATOM 494 CB CYS A 34 -1.676 -5.705 4.343 1.00 0.00 C ATOM 495 SG CYS A 34 -0.771 -5.804 2.755 1.00 0.00 S ATOM 0 H CYS A 34 -1.385 -3.316 5.056 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.244 -4.692 3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.968 -5.459 5.134 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.083 -6.689 4.575 1.00 0.00 H new ATOM 500 N HIS A 35 -4.783 -5.943 4.963 1.00 0.00 N ATOM 501 CA HIS A 35 -5.866 -6.388 5.823 1.00 0.00 C ATOM 502 C HIS A 35 -5.563 -7.795 6.343 1.00 0.00 C ATOM 503 O HIS A 35 -5.113 -8.655 5.588 1.00 0.00 O ATOM 504 CB HIS A 35 -7.209 -6.301 5.094 1.00 0.00 C ATOM 505 CG HIS A 35 -7.404 -5.021 4.318 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.264 -4.923 3.237 1.00 0.00 N ATOM 507 CD2 HIS A 35 -6.845 -3.787 4.477 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.214 -3.683 2.775 1.00 0.00 C ATOM 509 NE2 HIS A 35 -7.334 -2.981 3.544 1.00 0.00 N ATOM 0 H HIS A 35 -4.776 -6.364 4.034 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.944 -5.728 6.687 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.295 -7.145 4.410 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.014 -6.398 5.823 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.838 -5.677 2.861 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.126 -3.513 5.235 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.773 -3.296 1.936 1.00 0.00 H new ATOM 517 N SER A 36 -5.823 -7.984 7.628 1.00 0.00 N ATOM 518 CA SER A 36 -5.526 -9.253 8.272 1.00 0.00 C ATOM 519 C SER A 36 -6.218 -10.394 7.524 1.00 0.00 C ATOM 520 O SER A 36 -7.244 -10.186 6.880 1.00 0.00 O ATOM 521 CB SER A 36 -5.959 -9.240 9.739 1.00 0.00 C ATOM 522 OG SER A 36 -7.377 -9.231 9.877 1.00 0.00 O ATOM 0 H SER A 36 -6.236 -7.281 8.241 1.00 0.00 H new ATOM 0 HA SER A 36 -4.448 -9.409 8.241 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.551 -10.115 10.245 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.541 -8.363 10.233 1.00 0.00 H new ATOM 0 HG SER A 36 -7.613 -9.225 10.828 1.00 0.00 H new ATOM 528 N GLY A 37 -5.628 -11.575 7.635 1.00 0.00 N ATOM 529 CA GLY A 37 -6.186 -12.753 6.994 1.00 0.00 C ATOM 530 C GLY A 37 -5.456 -13.063 5.685 1.00 0.00 C ATOM 531 O GLY A 37 -6.082 -13.435 4.695 1.00 0.00 O ATOM 0 H GLY A 37 -4.769 -11.741 8.159 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.112 -13.607 7.667 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.246 -12.595 6.795 1.00 0.00 H new ATOM 535 N TYR A 38 -4.141 -12.898 5.724 1.00 0.00 N ATOM 536 CA TYR A 38 -3.317 -13.181 4.563 1.00 0.00 C ATOM 537 C TYR A 38 -1.851 -13.359 4.960 1.00 0.00 C ATOM 538 O TYR A 38 -1.529 -13.417 6.146 1.00 0.00 O ATOM 539 CB TYR A 38 -3.441 -11.959 3.650 1.00 0.00 C ATOM 540 CG TYR A 38 -2.461 -10.832 3.983 1.00 0.00 C ATOM 541 CD1 TYR A 38 -2.572 -10.152 5.178 1.00 0.00 C ATOM 542 CD2 TYR A 38 -1.466 -10.497 3.087 1.00 0.00 C ATOM 543 CE1 TYR A 38 -1.651 -9.091 5.492 1.00 0.00 C ATOM 544 CE2 TYR A 38 -0.544 -9.435 3.402 1.00 0.00 C ATOM 545 CZ TYR A 38 -0.682 -8.785 4.588 1.00 0.00 C ATOM 546 OH TYR A 38 0.188 -7.784 4.884 1.00 0.00 O ATOM 0 H TYR A 38 -3.627 -12.572 6.542 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.642 -14.101 4.077 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.282 -12.272 2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.458 -11.573 3.713 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.350 -10.416 5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.379 -11.030 2.152 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.728 -8.551 6.424 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.240 -9.161 2.711 1.00 0.00 H new ATOM 0 HH TYR A 38 0.274 -7.187 4.112 1.00 0.00 H new ATOM 556 N VAL A 39 -1.002 -13.441 3.947 1.00 0.00 N ATOM 557 CA VAL A 39 0.390 -13.802 4.164 1.00 0.00 C ATOM 558 C VAL A 39 1.186 -12.548 4.529 1.00 0.00 C ATOM 559 O VAL A 39 1.392 -12.260 5.707 1.00 0.00 O ATOM 560 CB VAL A 39 0.941 -14.524 2.933 1.00 0.00 C ATOM 561 CG1 VAL A 39 2.439 -14.798 3.083 1.00 0.00 C ATOM 562 CG2 VAL A 39 0.171 -15.817 2.664 1.00 0.00 C ATOM 0 H VAL A 39 -1.250 -13.264 2.974 1.00 0.00 H new ATOM 0 HA VAL A 39 0.479 -14.498 4.998 1.00 0.00 H new ATOM 0 HB VAL A 39 0.805 -13.869 2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.806 -15.312 2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.971 -13.854 3.202 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.609 -15.423 3.960 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.584 -16.310 1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.260 -16.479 3.525 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.880 -15.585 2.491 1.00 0.00 H new ATOM 572 N GLY A 40 1.612 -11.835 3.496 1.00 0.00 N ATOM 573 CA GLY A 40 2.457 -10.669 3.689 1.00 0.00 C ATOM 574 C GLY A 40 3.086 -10.222 2.368 1.00 0.00 C ATOM 575 O GLY A 40 2.395 -10.104 1.357 1.00 0.00 O ATOM 0 H GLY A 40 1.388 -12.043 2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.868 -9.854 4.109 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.242 -10.899 4.410 1.00 0.00 H new ATOM 579 N ALA A 41 4.388 -9.985 2.418 1.00 0.00 N ATOM 580 CA ALA A 41 5.110 -9.518 1.248 1.00 0.00 C ATOM 581 C ALA A 41 4.536 -8.171 0.804 1.00 0.00 C ATOM 582 O ALA A 41 4.958 -7.123 1.290 1.00 0.00 O ATOM 583 CB ALA A 41 5.034 -10.575 0.145 1.00 0.00 C ATOM 0 H ALA A 41 4.962 -10.108 3.252 1.00 0.00 H new ATOM 0 HA ALA A 41 6.164 -9.367 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.576 -10.224 -0.733 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.480 -11.504 0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.991 -10.751 -0.119 1.00 0.00 H new ATOM 589 N ARG A 42 3.583 -8.242 -0.113 1.00 0.00 N ATOM 590 CA ARG A 42 2.948 -7.042 -0.629 1.00 0.00 C ATOM 591 C ARG A 42 1.452 -7.281 -0.839 1.00 0.00 C ATOM 592 O ARG A 42 0.871 -6.789 -1.805 1.00 0.00 O ATOM 593 CB ARG A 42 3.580 -6.610 -1.953 1.00 0.00 C ATOM 594 CG ARG A 42 4.992 -6.061 -1.735 1.00 0.00 C ATOM 595 CD ARG A 42 6.049 -7.084 -2.153 1.00 0.00 C ATOM 596 NE ARG A 42 7.403 -6.524 -1.952 1.00 0.00 N ATOM 597 CZ ARG A 42 8.000 -5.663 -2.803 1.00 0.00 C ATOM 598 NH1 ARG A 42 7.358 -5.293 -3.894 1.00 0.00 N ATOM 599 NH2 ARG A 42 9.236 -5.187 -2.542 1.00 0.00 N ATOM 0 H ARG A 42 3.235 -9.114 -0.512 1.00 0.00 H new ATOM 0 HA ARG A 42 3.093 -6.249 0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.618 -7.459 -2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.959 -5.849 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.122 -5.144 -2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.127 -5.802 -0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.934 -7.997 -1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.910 -7.355 -3.200 1.00 0.00 H new ATOM 0 HE ARG A 42 7.918 -6.806 -1.118 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.424 -5.657 -4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.795 -4.643 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.726 -5.478 -1.696 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.680 -4.537 -3.191 1.00 0.00 H new ATOM 609 N CYS A 43 0.871 -8.037 0.081 1.00 0.00 N ATOM 610 CA CYS A 43 -0.543 -8.362 0.000 1.00 0.00 C ATOM 611 C CYS A 43 -0.796 -9.075 -1.330 1.00 0.00 C ATOM 612 O CYS A 43 -1.866 -8.934 -1.920 1.00 0.00 O ATOM 613 CB CYS A 43 -1.418 -7.117 0.155 1.00 0.00 C ATOM 614 SG CYS A 43 -2.230 -6.948 1.787 1.00 0.00 S ATOM 0 H CYS A 43 1.354 -8.434 0.887 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.815 -9.023 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.804 -6.234 -0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.187 -7.132 -0.618 1.00 0.00 H new ATOM 619 N GLU A 44 0.206 -9.827 -1.762 1.00 0.00 N ATOM 620 CA GLU A 44 0.121 -10.530 -3.030 1.00 0.00 C ATOM 621 C GLU A 44 -0.402 -11.952 -2.814 1.00 0.00 C ATOM 622 O GLU A 44 -0.909 -12.578 -3.743 1.00 0.00 O ATOM 623 CB GLU A 44 1.475 -10.546 -3.741 1.00 0.00 C ATOM 624 CG GLU A 44 2.424 -11.554 -3.090 1.00 0.00 C ATOM 625 CD GLU A 44 3.853 -11.371 -3.604 1.00 0.00 C ATOM 626 OE1 GLU A 44 4.420 -10.264 -3.261 1.00 0.00 O ATOM 627 OE2 GLU A 44 4.381 -12.255 -4.297 1.00 0.00 O ATOM 0 H GLU A 44 1.081 -9.964 -1.256 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.582 -9.998 -3.671 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.335 -10.799 -4.792 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.918 -9.551 -3.709 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.404 -11.431 -2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.084 -12.568 -3.302 1.00 0.00 H new ATOM 634 N HIS A 45 -0.260 -12.420 -1.583 1.00 0.00 N ATOM 635 CA HIS A 45 -0.709 -13.756 -1.233 1.00 0.00 C ATOM 636 C HIS A 45 -1.541 -13.699 0.050 1.00 0.00 C ATOM 637 O HIS A 45 -1.324 -12.834 0.896 1.00 0.00 O ATOM 638 CB HIS A 45 0.476 -14.717 -1.128 1.00 0.00 C ATOM 639 CG HIS A 45 0.217 -16.081 -1.722 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.553 -16.409 -3.023 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.350 -17.196 -1.178 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.200 -17.667 -3.243 1.00 0.00 C ATOM 643 NE2 HIS A 45 -0.360 -18.153 -2.098 1.00 0.00 N ATOM 0 H HIS A 45 0.160 -11.897 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.350 -14.146 -2.023 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.336 -14.272 -1.628 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.743 -14.834 -0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.727 -17.285 -0.170 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.332 -18.212 -4.166 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.726 -19.096 -1.970 1.00 0.00 H new ATOM 651 N ALA A 46 -2.477 -14.632 0.152 1.00 0.00 N ATOM 652 CA ALA A 46 -3.366 -14.677 1.301 1.00 0.00 C ATOM 653 C ALA A 46 -3.705 -16.134 1.620 1.00 0.00 C ATOM 654 O ALA A 46 -4.298 -16.832 0.798 1.00 0.00 O ATOM 655 CB ALA A 46 -4.612 -13.837 1.015 1.00 0.00 C ATOM 0 H ALA A 46 -2.639 -15.362 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.881 -14.251 2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.279 -13.871 1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.319 -12.805 0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.127 -14.236 0.141 1.00 0.00 H new ATOM 661 N ASP A 47 -3.314 -16.552 2.815 1.00 0.00 N ATOM 662 CA ASP A 47 -3.583 -17.910 3.258 1.00 0.00 C ATOM 663 C ASP A 47 -5.094 -18.144 3.282 1.00 0.00 C ATOM 664 O ASP A 47 -5.863 -17.232 3.583 1.00 0.00 O ATOM 665 CB ASP A 47 -3.046 -18.143 4.672 1.00 0.00 C ATOM 666 CG ASP A 47 -3.319 -19.535 5.244 1.00 0.00 C ATOM 667 OD1 ASP A 47 -3.217 -20.548 4.537 1.00 0.00 O ATOM 668 OD2 ASP A 47 -3.653 -19.556 6.490 1.00 0.00 O ATOM 0 H ASP A 47 -2.813 -15.974 3.490 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.091 -18.595 2.567 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.969 -17.972 4.669 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.484 -17.400 5.338 1.00 0.00 H new ATOM 673 N LEU A 48 -5.476 -19.372 2.961 1.00 0.00 N ATOM 674 CA LEU A 48 -6.882 -19.734 2.932 1.00 0.00 C ATOM 675 C LEU A 48 -7.030 -21.214 3.291 1.00 0.00 C ATOM 676 O LEU A 48 -8.049 -21.831 2.985 1.00 0.00 O ATOM 677 CB LEU A 48 -7.503 -19.363 1.583 1.00 0.00 C ATOM 678 CG LEU A 48 -7.092 -20.232 0.393 1.00 0.00 C ATOM 679 CD1 LEU A 48 -5.588 -20.514 0.416 1.00 0.00 C ATOM 680 CD2 LEU A 48 -7.916 -21.520 0.342 1.00 0.00 C ATOM 0 H LEU A 48 -4.836 -20.128 2.719 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.437 -19.167 3.679 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -8.588 -19.406 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.244 -18.328 1.358 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.304 -19.680 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.321 -21.134 -0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.041 -19.573 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.330 -21.037 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.603 -22.119 -0.513 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.760 -22.088 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.973 -21.272 0.244 1.00 0.00 H new ATOM 692 N LEU A 49 -5.999 -21.740 3.934 1.00 0.00 N ATOM 693 CA LEU A 49 -5.985 -23.145 4.306 1.00 0.00 C ATOM 694 C LEU A 49 -6.100 -24.002 3.044 1.00 0.00 C ATOM 695 O LEU A 49 -7.123 -24.648 2.820 1.00 0.00 O ATOM 696 CB LEU A 49 -7.069 -23.433 5.346 1.00 0.00 C ATOM 697 CG LEU A 49 -6.761 -24.554 6.341 1.00 0.00 C ATOM 698 CD1 LEU A 49 -7.828 -24.626 7.435 1.00 0.00 C ATOM 699 CD2 LEU A 49 -6.587 -25.894 5.621 1.00 0.00 C ATOM 0 H LEU A 49 -5.166 -21.218 4.207 1.00 0.00 H new ATOM 0 HA LEU A 49 -5.040 -23.405 4.783 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.259 -22.518 5.907 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.991 -23.683 4.821 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.814 -24.325 6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -7.584 -25.431 8.128 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -7.860 -23.680 7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -8.801 -24.819 6.982 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -6.369 -26.674 6.351 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.505 -26.142 5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.763 -25.821 4.911 1.00 0.00 H new ATOM 711 N ALA A 50 -5.038 -23.981 2.253 1.00 0.00 N ATOM 712 CA ALA A 50 -5.006 -24.749 1.021 1.00 0.00 C ATOM 713 C ALA A 50 -4.941 -26.241 1.356 1.00 0.00 C ATOM 714 O ALA A 50 -4.206 -26.647 2.255 1.00 0.00 O ATOM 715 CB ALA A 50 -3.825 -24.293 0.163 1.00 0.00 C ATOM 0 H ALA A 50 -4.192 -23.443 2.442 1.00 0.00 H new ATOM 0 HA ALA A 50 -5.913 -24.580 0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.802 -24.870 -0.761 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -3.934 -23.234 -0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.896 -24.449 0.711 1.00 0.00 H new TER 721 ALA A 50