USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 344 hydrogens (2 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 42 ASN : amide:sc= -0.0571 K(o=0.33,f=-4!) USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.384 K(o=0.33,f=-3.5) USER MOD Single : A 1 GLU N :NH3+ -109:sc= 0.0525 (180deg=0) USER MOD Single : A 4 SER OG : rot 110:sc= 0.559 USER MOD Single : A 10 ASN : amide:sc= -0.0332 X(o=-0.033,f=-0.28) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -160:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -172:sc=-0.00654 (180deg=-0.118) USER MOD Single : A 31 TYR OH : rot 72:sc= 0.164 USER MOD Single : A 33 ASN : amide:sc= -0.0958 X(o=-0.096,f=-0.016) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0635 USER MOD Single : A 45 LYS NZ :NH3+ 141:sc= 0.14 (180deg=-0.478) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.527 14.927 0.908 1.00 0.00 N ATOM 2 CA GLU A 1 15.482 14.125 0.235 1.00 0.00 C ATOM 3 C GLU A 1 14.634 13.340 1.255 1.00 0.00 C ATOM 4 O GLU A 1 15.047 13.150 2.400 1.00 0.00 O ATOM 5 CB GLU A 1 16.126 13.215 -0.831 1.00 0.00 C ATOM 6 CG GLU A 1 15.115 12.517 -1.756 1.00 0.00 C ATOM 7 CD GLU A 1 15.807 11.841 -2.942 1.00 0.00 C ATOM 8 OE1 GLU A 1 16.193 10.663 -2.785 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.946 12.517 -3.986 1.00 0.00 O ATOM 0 H1 GLU A 1 16.285 15.936 0.844 1.00 0.00 H new ATOM 0 H2 GLU A 1 16.588 14.649 1.908 1.00 0.00 H new ATOM 0 H3 GLU A 1 17.444 14.761 0.446 1.00 0.00 H new ATOM 0 HA GLU A 1 14.792 14.795 -0.277 1.00 0.00 H new ATOM 0 HB2 GLU A 1 16.807 13.811 -1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 1 16.727 12.456 -0.330 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.556 11.773 -1.189 1.00 0.00 H new ATOM 0 HG3 GLU A 1 14.393 13.247 -2.123 1.00 0.00 H new ATOM 18 N CYS A 2 13.447 12.879 0.828 1.00 0.00 N ATOM 19 CA CYS A 2 12.557 11.998 1.582 1.00 0.00 C ATOM 20 C CYS A 2 12.072 10.852 0.685 1.00 0.00 C ATOM 21 O CYS A 2 11.918 11.023 -0.525 1.00 0.00 O ATOM 22 CB CYS A 2 11.362 12.785 2.138 1.00 0.00 C ATOM 23 SG CYS A 2 10.364 11.896 3.363 1.00 0.00 S ATOM 0 H CYS A 2 13.072 13.123 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 2 13.110 11.579 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.731 13.705 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.718 13.074 1.307 1.00 0.00 H new ATOM 28 N GLU A 3 11.783 9.696 1.300 1.00 0.00 N ATOM 29 CA GLU A 3 11.067 8.595 0.666 1.00 0.00 C ATOM 30 C GLU A 3 9.617 9.035 0.444 1.00 0.00 C ATOM 31 O GLU A 3 8.813 9.073 1.377 1.00 0.00 O ATOM 32 CB GLU A 3 11.157 7.322 1.508 1.00 0.00 C ATOM 33 CG GLU A 3 10.458 6.130 0.828 1.00 0.00 C ATOM 34 CD GLU A 3 10.445 4.869 1.699 1.00 0.00 C ATOM 35 OE1 GLU A 3 10.026 4.985 2.872 1.00 0.00 O ATOM 36 OE2 GLU A 3 10.836 3.804 1.174 1.00 0.00 O ATOM 0 H GLU A 3 12.047 9.503 2.266 1.00 0.00 H new ATOM 0 HA GLU A 3 11.521 8.355 -0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.204 7.076 1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.704 7.500 2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.432 6.408 0.584 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.961 5.910 -0.114 1.00 0.00 H new ATOM 43 N SER A 4 9.326 9.387 -0.810 1.00 0.00 N ATOM 44 CA SER A 4 8.072 9.968 -1.266 1.00 0.00 C ATOM 45 C SER A 4 7.496 9.103 -2.392 1.00 0.00 C ATOM 46 O SER A 4 7.671 9.392 -3.576 1.00 0.00 O ATOM 47 CB SER A 4 8.304 11.423 -1.701 1.00 0.00 C ATOM 48 OG SER A 4 7.096 12.011 -2.139 1.00 0.00 O ATOM 0 H SER A 4 9.996 9.266 -1.570 1.00 0.00 H new ATOM 0 HA SER A 4 7.341 9.987 -0.457 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.713 11.996 -0.869 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.042 11.455 -2.503 1.00 0.00 H new ATOM 0 HG SER A 4 6.801 12.679 -1.485 1.00 0.00 H new ATOM 54 N GLY A 5 6.761 8.065 -1.982 1.00 0.00 N ATOM 55 CA GLY A 5 5.708 7.424 -2.741 1.00 0.00 C ATOM 56 C GLY A 5 4.419 8.053 -2.205 1.00 0.00 C ATOM 57 O GLY A 5 4.076 7.722 -1.080 1.00 0.00 O ATOM 0 H GLY A 5 6.899 7.636 -1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.823 7.602 -3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.714 6.344 -2.596 1.00 0.00 H new ATOM 61 N PRO A 6 3.749 8.981 -2.922 1.00 0.00 N ATOM 62 CA PRO A 6 2.658 9.842 -2.436 1.00 0.00 C ATOM 63 C PRO A 6 1.499 9.185 -1.671 1.00 0.00 C ATOM 64 O PRO A 6 0.729 9.880 -1.008 1.00 0.00 O ATOM 65 CB PRO A 6 2.153 10.604 -3.665 1.00 0.00 C ATOM 66 CG PRO A 6 3.415 10.731 -4.513 1.00 0.00 C ATOM 67 CD PRO A 6 4.138 9.407 -4.250 1.00 0.00 C ATOM 0 HA PRO A 6 3.080 10.475 -1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.366 10.058 -4.186 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.743 11.578 -3.399 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.181 10.860 -5.570 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.019 11.588 -4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.861 8.660 -4.994 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.218 9.536 -4.315 1.00 0.00 H new ATOM 75 N CYS A 7 1.414 7.851 -1.716 1.00 0.00 N ATOM 76 CA CYS A 7 0.759 7.004 -0.717 1.00 0.00 C ATOM 77 C CYS A 7 1.151 7.472 0.686 1.00 0.00 C ATOM 78 O CYS A 7 0.329 8.047 1.395 1.00 0.00 O ATOM 79 CB CYS A 7 1.176 5.553 -1.007 1.00 0.00 C ATOM 80 SG CYS A 7 -0.002 4.280 -0.531 1.00 0.00 S ATOM 0 H CYS A 7 1.817 7.311 -2.482 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.328 7.070 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.370 5.459 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.118 5.358 -0.494 1.00 0.00 H new ATOM 85 N CYS A 8 2.439 7.355 1.022 1.00 0.00 N ATOM 86 CA CYS A 8 3.051 8.142 2.077 1.00 0.00 C ATOM 87 C CYS A 8 2.890 9.619 1.684 1.00 0.00 C ATOM 88 O CYS A 8 3.494 10.049 0.701 1.00 0.00 O ATOM 89 CB CYS A 8 4.544 7.846 2.210 1.00 0.00 C ATOM 90 SG CYS A 8 4.967 6.261 2.953 1.00 0.00 S ATOM 0 H CYS A 8 3.081 6.708 0.564 1.00 0.00 H new ATOM 0 HA CYS A 8 2.573 7.903 3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.994 7.892 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.000 8.638 2.804 1.00 0.00 H new ATOM 95 N ARG A 9 2.058 10.349 2.435 1.00 0.00 N ATOM 96 CA ARG A 9 1.495 11.685 2.184 1.00 0.00 C ATOM 97 C ARG A 9 2.143 12.415 1.010 1.00 0.00 C ATOM 98 O ARG A 9 1.623 12.451 -0.104 1.00 0.00 O ATOM 99 CB ARG A 9 1.551 12.536 3.469 1.00 0.00 C ATOM 100 CG ARG A 9 0.316 12.366 4.352 1.00 0.00 C ATOM 101 CD ARG A 9 0.059 10.915 4.771 1.00 0.00 C ATOM 102 NE ARG A 9 -1.077 10.796 5.697 1.00 0.00 N ATOM 103 CZ ARG A 9 -1.035 11.005 7.026 1.00 0.00 C ATOM 104 NH1 ARG A 9 0.089 11.410 7.637 1.00 0.00 N ATOM 105 NH2 ARG A 9 -2.141 10.800 7.757 1.00 0.00 N ATOM 0 H ARG A 9 1.727 9.982 3.327 1.00 0.00 H new ATOM 0 HA ARG A 9 0.455 11.535 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.439 12.264 4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.655 13.587 3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.431 12.979 5.246 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.557 12.742 3.818 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.133 10.311 3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.954 10.511 5.244 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.977 10.532 5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.937 11.566 7.093 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.095 11.561 8.646 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.001 10.489 7.305 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.122 10.955 8.765 1.00 0.00 H new ATOM 119 N ASN A 10 3.312 12.967 1.314 1.00 0.00 N ATOM 120 CA ASN A 10 4.269 13.556 0.387 1.00 0.00 C ATOM 121 C ASN A 10 5.716 13.172 0.746 1.00 0.00 C ATOM 122 O ASN A 10 6.653 13.722 0.171 1.00 0.00 O ATOM 123 CB ASN A 10 4.073 15.081 0.426 1.00 0.00 C ATOM 124 CG ASN A 10 4.659 15.803 -0.795 1.00 0.00 C ATOM 125 OD1 ASN A 10 4.464 15.371 -1.929 1.00 0.00 O ATOM 126 ND2 ASN A 10 5.378 16.906 -0.568 1.00 0.00 N ATOM 0 H ASN A 10 3.637 13.018 2.279 1.00 0.00 H new ATOM 0 HA ASN A 10 4.094 13.176 -0.620 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.008 15.301 0.492 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.537 15.476 1.330 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.786 17.419 -1.350 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.519 17.235 0.387 1.00 0.00 H new ATOM 133 N CYS A 11 5.884 12.266 1.724 1.00 0.00 N ATOM 134 CA CYS A 11 7.083 12.059 2.537 1.00 0.00 C ATOM 135 C CYS A 11 6.723 11.237 3.789 1.00 0.00 C ATOM 136 O CYS A 11 7.570 10.493 4.283 1.00 0.00 O ATOM 137 CB CYS A 11 7.728 13.401 2.955 1.00 0.00 C ATOM 138 SG CYS A 11 9.107 13.310 4.134 1.00 0.00 S ATOM 0 H CYS A 11 5.136 11.621 1.980 1.00 0.00 H new ATOM 0 HA CYS A 11 7.810 11.515 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.082 13.903 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.951 14.032 3.387 1.00 0.00 H new ATOM 143 N LYS A 12 5.502 11.402 4.336 1.00 0.00 N ATOM 144 CA LYS A 12 5.149 10.984 5.688 1.00 0.00 C ATOM 145 C LYS A 12 4.241 9.762 5.592 1.00 0.00 C ATOM 146 O LYS A 12 3.286 9.752 4.825 1.00 0.00 O ATOM 147 CB LYS A 12 4.460 12.131 6.455 1.00 0.00 C ATOM 148 CG LYS A 12 5.299 13.416 6.564 1.00 0.00 C ATOM 149 CD LYS A 12 6.597 13.209 7.360 1.00 0.00 C ATOM 150 CE LYS A 12 7.313 14.546 7.598 1.00 0.00 C ATOM 151 NZ LYS A 12 8.535 14.371 8.401 1.00 0.00 N ATOM 0 H LYS A 12 4.728 11.838 3.834 1.00 0.00 H new ATOM 0 HA LYS A 12 6.051 10.726 6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.518 12.368 5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.215 11.785 7.459 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.544 13.772 5.563 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.704 14.194 7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.370 12.738 8.316 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.256 12.530 6.819 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.568 14.998 6.640 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.639 15.235 8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.993 15.294 8.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.288 13.962 9.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.189 13.733 7.904 1.00 0.00 H new ATOM 165 N PHE A 13 4.556 8.726 6.371 1.00 0.00 N ATOM 166 CA PHE A 13 3.869 7.442 6.347 1.00 0.00 C ATOM 167 C PHE A 13 2.368 7.610 6.631 1.00 0.00 C ATOM 168 O PHE A 13 2.006 8.188 7.657 1.00 0.00 O ATOM 169 CB PHE A 13 4.530 6.480 7.338 1.00 0.00 C ATOM 170 CG PHE A 13 6.011 6.234 7.098 1.00 0.00 C ATOM 171 CD1 PHE A 13 6.431 5.388 6.048 1.00 0.00 C ATOM 172 CD2 PHE A 13 6.976 6.910 7.882 1.00 0.00 C ATOM 173 CE1 PHE A 13 7.805 5.254 5.758 1.00 0.00 C ATOM 174 CE2 PHE A 13 8.351 6.718 7.633 1.00 0.00 C ATOM 175 CZ PHE A 13 8.763 5.890 6.569 1.00 0.00 C ATOM 0 H PHE A 13 5.315 8.762 7.051 1.00 0.00 H new ATOM 0 HA PHE A 13 3.955 7.015 5.348 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.400 6.874 8.346 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.007 5.525 7.299 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.701 4.844 5.467 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.659 7.574 8.672 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.122 4.662 4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.087 7.204 8.256 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.815 5.744 6.376 1.00 0.00 H new ATOM 185 N LEU A 14 1.502 7.130 5.720 1.00 0.00 N ATOM 186 CA LEU A 14 0.058 7.314 5.803 1.00 0.00 C ATOM 187 C LEU A 14 -0.589 6.410 6.865 1.00 0.00 C ATOM 188 O LEU A 14 0.077 5.845 7.732 1.00 0.00 O ATOM 189 CB LEU A 14 -0.594 7.259 4.395 1.00 0.00 C ATOM 190 CG LEU A 14 -0.520 5.966 3.562 1.00 0.00 C ATOM 191 CD1 LEU A 14 -0.636 4.670 4.376 1.00 0.00 C ATOM 192 CD2 LEU A 14 -1.655 5.975 2.525 1.00 0.00 C ATOM 0 H LEU A 14 1.797 6.599 4.900 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.143 8.321 6.170 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.649 7.507 4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.146 8.054 3.799 1.00 0.00 H new ATOM 0 HG LEU A 14 0.470 5.965 3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.573 3.813 3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.175 4.623 5.102 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.592 4.653 4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.611 5.063 1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.616 6.028 3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.544 6.840 1.872 1.00 0.00 H new ATOM 204 N LYS A 15 -1.917 6.313 6.789 1.00 0.00 N ATOM 205 CA LYS A 15 -2.806 5.726 7.792 1.00 0.00 C ATOM 206 C LYS A 15 -2.738 4.194 7.966 1.00 0.00 C ATOM 207 O LYS A 15 -3.577 3.645 8.682 1.00 0.00 O ATOM 208 CB LYS A 15 -4.240 6.205 7.521 1.00 0.00 C ATOM 209 CG LYS A 15 -4.770 5.664 6.185 1.00 0.00 C ATOM 210 CD LYS A 15 -6.140 6.254 5.843 1.00 0.00 C ATOM 211 CE LYS A 15 -7.266 5.679 6.716 1.00 0.00 C ATOM 212 NZ LYS A 15 -8.584 6.196 6.306 1.00 0.00 N ATOM 0 H LYS A 15 -2.430 6.662 5.979 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.444 6.085 8.755 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.893 5.880 8.331 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.265 7.295 7.509 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.063 5.900 5.390 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.843 4.578 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.106 7.336 5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.363 6.060 4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.263 4.591 6.646 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.083 5.932 7.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.322 5.788 6.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.594 7.232 6.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.768 5.933 5.317 1.00 0.00 H new ATOM 226 N GLU A 16 -1.764 3.515 7.339 1.00 0.00 N ATOM 227 CA GLU A 16 -1.573 2.059 7.296 1.00 0.00 C ATOM 228 C GLU A 16 -2.752 1.320 6.642 1.00 0.00 C ATOM 229 O GLU A 16 -3.910 1.547 6.995 1.00 0.00 O ATOM 230 CB GLU A 16 -1.236 1.502 8.696 1.00 0.00 C ATOM 231 CG GLU A 16 -1.132 -0.034 8.723 1.00 0.00 C ATOM 232 CD GLU A 16 -0.648 -0.547 10.082 1.00 0.00 C ATOM 233 OE1 GLU A 16 -1.469 -0.520 11.026 1.00 0.00 O ATOM 234 OE2 GLU A 16 0.530 -0.959 10.160 1.00 0.00 O ATOM 0 H GLU A 16 -1.040 4.004 6.813 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.715 1.870 6.651 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.293 1.931 9.034 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.002 1.821 9.402 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.106 -0.468 8.496 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.446 -0.366 7.944 1.00 0.00 H new ATOM 241 N GLY A 17 -2.462 0.401 5.706 1.00 0.00 N ATOM 242 CA GLY A 17 -3.477 -0.407 5.052 1.00 0.00 C ATOM 243 C GLY A 17 -4.285 0.439 4.066 1.00 0.00 C ATOM 244 O GLY A 17 -5.515 0.430 4.120 1.00 0.00 O ATOM 0 H GLY A 17 -1.513 0.205 5.389 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.006 -1.237 4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.142 -0.840 5.799 1.00 0.00 H new ATOM 248 N THR A 18 -3.590 1.163 3.171 1.00 0.00 N ATOM 249 CA THR A 18 -4.182 1.990 2.123 1.00 0.00 C ATOM 250 C THR A 18 -3.562 1.672 0.761 1.00 0.00 C ATOM 251 O THR A 18 -2.349 1.783 0.592 1.00 0.00 O ATOM 252 CB THR A 18 -3.988 3.469 2.451 1.00 0.00 C ATOM 253 OG1 THR A 18 -4.740 3.820 3.596 1.00 0.00 O ATOM 254 CG2 THR A 18 -4.397 4.349 1.262 1.00 0.00 C ATOM 0 H THR A 18 -2.570 1.184 3.163 1.00 0.00 H new ATOM 0 HA THR A 18 -5.248 1.769 2.075 1.00 0.00 H new ATOM 0 HB THR A 18 -2.931 3.637 2.656 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.870 4.791 3.617 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.250 5.398 1.518 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.784 4.098 0.396 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.447 4.177 1.026 1.00 0.00 H new ATOM 262 N ILE A 19 -4.416 1.344 -0.219 1.00 0.00 N ATOM 263 CA ILE A 19 -4.023 0.794 -1.510 1.00 0.00 C ATOM 264 C ILE A 19 -3.377 1.852 -2.420 1.00 0.00 C ATOM 265 O ILE A 19 -3.983 2.880 -2.717 1.00 0.00 O ATOM 266 CB ILE A 19 -5.190 0.086 -2.225 1.00 0.00 C ATOM 267 CG1 ILE A 19 -5.947 -0.912 -1.337 1.00 0.00 C ATOM 268 CG2 ILE A 19 -4.694 -0.565 -3.525 1.00 0.00 C ATOM 269 CD1 ILE A 19 -7.336 -1.280 -1.883 1.00 0.00 C ATOM 0 H ILE A 19 -5.425 1.460 -0.126 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.266 0.039 -1.298 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.924 0.854 -2.470 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.352 -1.820 -1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.057 -0.488 -0.339 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.526 -1.063 -4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.284 0.202 -4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.920 -1.296 -3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.816 -1.988 -1.208 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.947 -0.380 -1.960 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.231 -1.733 -2.869 1.00 0.00 H new ATOM 281 N CYS A 20 -2.168 1.540 -2.903 1.00 0.00 N ATOM 282 CA CYS A 20 -1.482 2.212 -4.009 1.00 0.00 C ATOM 283 C CYS A 20 -2.114 1.875 -5.373 1.00 0.00 C ATOM 284 O CYS A 20 -2.449 2.787 -6.129 1.00 0.00 O ATOM 285 CB CYS A 20 0.038 1.939 -3.994 1.00 0.00 C ATOM 286 SG CYS A 20 0.577 0.204 -3.919 1.00 0.00 S ATOM 0 H CYS A 20 -1.617 0.775 -2.513 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.614 3.283 -3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.469 2.387 -4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.465 2.462 -3.138 1.00 0.00 H new ATOM 291 N LYS A 21 -2.257 0.580 -5.699 1.00 0.00 N ATOM 292 CA LYS A 21 -2.717 0.097 -7.006 1.00 0.00 C ATOM 293 C LYS A 21 -4.246 0.207 -7.144 1.00 0.00 C ATOM 294 O LYS A 21 -4.733 1.199 -7.682 1.00 0.00 O ATOM 295 CB LYS A 21 -2.221 -1.344 -7.265 1.00 0.00 C ATOM 296 CG LYS A 21 -0.711 -1.463 -7.523 1.00 0.00 C ATOM 297 CD LYS A 21 -0.274 -0.783 -8.831 1.00 0.00 C ATOM 298 CE LYS A 21 1.172 -1.148 -9.191 1.00 0.00 C ATOM 299 NZ LYS A 21 1.592 -0.508 -10.450 1.00 0.00 N ATOM 0 H LYS A 21 -2.051 -0.175 -5.045 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.283 0.740 -7.772 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.480 -1.963 -6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.756 -1.750 -8.123 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.168 -1.018 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.435 -2.517 -7.557 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.940 -1.084 -9.640 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.364 0.298 -8.729 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.838 -0.840 -8.385 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.263 -2.230 -9.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.574 -0.775 -10.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.971 -0.822 -11.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.528 0.525 -10.352 1.00 0.00 H new ATOM 313 N ARG A 22 -4.969 -0.830 -6.686 1.00 0.00 N ATOM 314 CA ARG A 22 -6.403 -1.083 -6.752 1.00 0.00 C ATOM 315 C ARG A 22 -6.708 -2.160 -7.803 1.00 0.00 C ATOM 316 O ARG A 22 -6.323 -2.032 -8.966 1.00 0.00 O ATOM 317 CB ARG A 22 -7.267 0.177 -6.919 1.00 0.00 C ATOM 318 CG ARG A 22 -8.769 -0.115 -6.773 1.00 0.00 C ATOM 319 CD ARG A 22 -9.156 -0.673 -5.395 1.00 0.00 C ATOM 320 NE ARG A 22 -10.610 -0.857 -5.276 1.00 0.00 N ATOM 321 CZ ARG A 22 -11.230 -1.534 -4.290 1.00 0.00 C ATOM 322 NH1 ARG A 22 -10.537 -2.081 -3.279 1.00 0.00 N ATOM 323 NH2 ARG A 22 -12.563 -1.665 -4.322 1.00 0.00 N ATOM 0 H ARG A 22 -4.497 -1.596 -6.205 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.695 -1.465 -5.774 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.970 0.918 -6.177 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.079 0.615 -7.899 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.328 0.803 -6.954 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.068 -0.828 -7.541 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.653 -1.627 -5.233 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.809 0.006 -4.616 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.196 -0.438 -5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.522 -1.988 -3.248 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.026 -2.590 -2.542 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.098 -1.254 -5.087 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.043 -2.175 -3.581 1.00 0.00 H new ATOM 337 N ALA A 23 -7.412 -3.212 -7.368 1.00 0.00 N ATOM 338 CA ALA A 23 -7.867 -4.355 -8.143 1.00 0.00 C ATOM 339 C ALA A 23 -9.321 -4.638 -7.739 1.00 0.00 C ATOM 340 O ALA A 23 -10.182 -3.774 -7.904 1.00 0.00 O ATOM 341 CB ALA A 23 -6.888 -5.525 -7.936 1.00 0.00 C ATOM 0 H ALA A 23 -7.696 -3.284 -6.391 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.869 -4.172 -9.218 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.223 -6.386 -8.514 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.893 -5.230 -8.268 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.854 -5.789 -6.879 1.00 0.00 H new ATOM 347 N ARG A 24 -9.589 -5.826 -7.184 1.00 0.00 N ATOM 348 CA ARG A 24 -10.872 -6.199 -6.584 1.00 0.00 C ATOM 349 C ARG A 24 -11.052 -5.516 -5.213 1.00 0.00 C ATOM 350 O ARG A 24 -10.258 -4.656 -4.826 1.00 0.00 O ATOM 351 CB ARG A 24 -10.977 -7.736 -6.485 1.00 0.00 C ATOM 352 CG ARG A 24 -10.669 -8.490 -7.795 1.00 0.00 C ATOM 353 CD ARG A 24 -11.543 -8.059 -8.983 1.00 0.00 C ATOM 354 NE ARG A 24 -12.981 -8.205 -8.703 1.00 0.00 N ATOM 355 CZ ARG A 24 -13.698 -9.341 -8.791 1.00 0.00 C ATOM 356 NH1 ARG A 24 -13.136 -10.499 -9.170 1.00 0.00 N ATOM 357 NH2 ARG A 24 -15.006 -9.315 -8.494 1.00 0.00 N ATOM 0 H ARG A 24 -8.898 -6.575 -7.140 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.684 -5.849 -7.222 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.292 -8.084 -5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.984 -7.997 -6.160 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.621 -8.336 -8.053 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.803 -9.559 -7.627 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.327 -7.020 -9.231 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.283 -8.656 -9.857 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.482 -7.365 -8.415 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.143 -10.533 -9.400 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.702 -11.346 -9.228 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.446 -8.441 -8.205 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.560 -10.169 -8.557 1.00 0.00 H new ATOM 371 N GLY A 25 -12.105 -5.897 -4.473 1.00 0.00 N ATOM 372 CA GLY A 25 -12.440 -5.371 -3.150 1.00 0.00 C ATOM 373 C GLY A 25 -11.271 -5.446 -2.157 1.00 0.00 C ATOM 374 O GLY A 25 -10.935 -4.444 -1.527 1.00 0.00 O ATOM 0 H GLY A 25 -12.766 -6.604 -4.795 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.759 -4.333 -3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.286 -5.928 -2.748 1.00 0.00 H new ATOM 378 N ASP A 26 -10.661 -6.635 -2.030 1.00 0.00 N ATOM 379 CA ASP A 26 -9.505 -6.921 -1.179 1.00 0.00 C ATOM 380 C ASP A 26 -8.396 -7.626 -1.981 1.00 0.00 C ATOM 381 O ASP A 26 -7.218 -7.309 -1.817 1.00 0.00 O ATOM 382 CB ASP A 26 -9.951 -7.757 0.032 1.00 0.00 C ATOM 383 CG ASP A 26 -8.803 -8.053 1.006 1.00 0.00 C ATOM 384 OD1 ASP A 26 -8.174 -7.072 1.461 1.00 0.00 O ATOM 385 OD2 ASP A 26 -8.571 -9.251 1.279 1.00 0.00 O ATOM 0 H ASP A 26 -10.978 -7.458 -2.543 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.087 -5.983 -0.813 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.743 -7.227 0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.376 -8.698 -0.318 1.00 0.00 H new ATOM 390 N ASP A 27 -8.779 -8.594 -2.828 1.00 0.00 N ATOM 391 CA ASP A 27 -7.907 -9.451 -3.610 1.00 0.00 C ATOM 392 C ASP A 27 -7.138 -8.644 -4.667 1.00 0.00 C ATOM 393 O ASP A 27 -7.708 -7.846 -5.409 1.00 0.00 O ATOM 394 CB ASP A 27 -8.741 -10.583 -4.231 1.00 0.00 C ATOM 395 CG ASP A 27 -7.913 -11.604 -5.017 1.00 0.00 C ATOM 396 OD1 ASP A 27 -6.923 -12.105 -4.442 1.00 0.00 O ATOM 397 OD2 ASP A 27 -8.290 -11.873 -6.178 1.00 0.00 O ATOM 0 H ASP A 27 -9.765 -8.803 -2.987 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.153 -9.896 -2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.281 -11.101 -3.438 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.489 -10.148 -4.894 1.00 0.00 H new ATOM 402 N MET A 28 -5.826 -8.893 -4.696 1.00 0.00 N ATOM 403 CA MET A 28 -4.818 -8.365 -5.622 1.00 0.00 C ATOM 404 C MET A 28 -4.545 -6.854 -5.516 1.00 0.00 C ATOM 405 O MET A 28 -3.878 -6.273 -6.371 1.00 0.00 O ATOM 406 CB MET A 28 -5.130 -8.782 -7.064 1.00 0.00 C ATOM 407 CG MET A 28 -5.113 -10.304 -7.262 1.00 0.00 C ATOM 408 SD MET A 28 -5.294 -10.873 -8.976 1.00 0.00 S ATOM 409 CE MET A 28 -6.924 -10.197 -9.392 1.00 0.00 C ATOM 0 H MET A 28 -5.405 -9.523 -4.014 1.00 0.00 H new ATOM 0 HA MET A 28 -3.881 -8.824 -5.306 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.109 -8.395 -7.345 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.402 -8.325 -7.735 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.175 -10.694 -6.866 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.916 -10.739 -6.667 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.240 -10.580 -10.362 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.646 -10.495 -8.632 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.867 -9.109 -9.432 1.00 0.00 H new ATOM 419 N ASP A 29 -5.011 -6.238 -4.431 1.00 0.00 N ATOM 420 CA ASP A 29 -4.676 -4.881 -3.998 1.00 0.00 C ATOM 421 C ASP A 29 -3.233 -4.832 -3.448 1.00 0.00 C ATOM 422 O ASP A 29 -2.516 -5.826 -3.540 1.00 0.00 O ATOM 423 CB ASP A 29 -5.726 -4.440 -2.968 1.00 0.00 C ATOM 424 CG ASP A 29 -7.161 -4.377 -3.510 1.00 0.00 C ATOM 425 OD1 ASP A 29 -7.318 -4.224 -4.739 1.00 0.00 O ATOM 426 OD2 ASP A 29 -8.088 -4.460 -2.677 1.00 0.00 O ATOM 0 H ASP A 29 -5.666 -6.695 -3.797 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.700 -4.184 -4.835 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.700 -5.129 -2.123 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.452 -3.457 -2.586 1.00 0.00 H new ATOM 431 N ASP A 30 -2.774 -3.681 -2.917 1.00 0.00 N ATOM 432 CA ASP A 30 -1.369 -3.456 -2.550 1.00 0.00 C ATOM 433 C ASP A 30 -1.292 -2.205 -1.668 1.00 0.00 C ATOM 434 O ASP A 30 -1.440 -1.105 -2.179 1.00 0.00 O ATOM 435 CB ASP A 30 -0.509 -3.227 -3.810 1.00 0.00 C ATOM 436 CG ASP A 30 -0.232 -4.493 -4.624 1.00 0.00 C ATOM 437 OD1 ASP A 30 0.573 -5.316 -4.137 1.00 0.00 O ATOM 438 OD2 ASP A 30 -0.831 -4.620 -5.716 1.00 0.00 O ATOM 0 H ASP A 30 -3.375 -2.878 -2.731 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.993 -4.331 -2.020 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.010 -2.500 -4.450 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.442 -2.786 -3.511 1.00 0.00 H new ATOM 443 N TYR A 31 -1.074 -2.370 -0.361 1.00 0.00 N ATOM 444 CA TYR A 31 -1.295 -1.343 0.665 1.00 0.00 C ATOM 445 C TYR A 31 0.021 -0.817 1.272 1.00 0.00 C ATOM 446 O TYR A 31 0.900 -1.606 1.612 1.00 0.00 O ATOM 447 CB TYR A 31 -2.199 -1.907 1.780 1.00 0.00 C ATOM 448 CG TYR A 31 -3.480 -2.612 1.338 1.00 0.00 C ATOM 449 CD1 TYR A 31 -3.428 -3.897 0.748 1.00 0.00 C ATOM 450 CD2 TYR A 31 -4.739 -2.010 1.557 1.00 0.00 C ATOM 451 CE1 TYR A 31 -4.607 -4.531 0.309 1.00 0.00 C ATOM 452 CE2 TYR A 31 -5.926 -2.686 1.206 1.00 0.00 C ATOM 453 CZ TYR A 31 -5.857 -3.909 0.508 1.00 0.00 C ATOM 454 OH TYR A 31 -7.007 -4.524 0.104 1.00 0.00 O ATOM 0 H TYR A 31 -0.728 -3.248 0.026 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.782 -0.499 0.178 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.611 -2.610 2.371 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.474 -1.086 2.442 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.477 -4.396 0.633 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.793 -1.025 1.996 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.554 -5.493 -0.180 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.886 -2.268 1.471 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.196 -5.284 0.693 1.00 0.00 H new ATOM 464 N CYS A 32 0.124 0.513 1.454 1.00 0.00 N ATOM 465 CA CYS A 32 1.223 1.223 2.126 1.00 0.00 C ATOM 466 C CYS A 32 0.987 1.110 3.635 1.00 0.00 C ATOM 467 O CYS A 32 -0.128 1.327 4.114 1.00 0.00 O ATOM 468 CB CYS A 32 1.377 2.677 1.611 1.00 0.00 C ATOM 469 SG CYS A 32 1.247 2.721 -0.200 1.00 0.00 S ATOM 0 H CYS A 32 -0.596 1.153 1.118 1.00 0.00 H new ATOM 0 HA CYS A 32 2.184 0.766 1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.608 3.310 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.340 3.081 1.923 1.00 0.00 H new ATOM 474 N ASN A 33 2.020 0.653 4.354 1.00 0.00 N ATOM 475 CA ASN A 33 1.871 -0.059 5.626 1.00 0.00 C ATOM 476 C ASN A 33 2.030 0.818 6.874 1.00 0.00 C ATOM 477 O ASN A 33 2.031 0.277 7.979 1.00 0.00 O ATOM 478 CB ASN A 33 2.903 -1.195 5.667 1.00 0.00 C ATOM 479 CG ASN A 33 2.710 -2.203 4.541 1.00 0.00 C ATOM 480 OD1 ASN A 33 1.604 -2.671 4.275 1.00 0.00 O ATOM 481 ND2 ASN A 33 3.815 -2.540 3.888 1.00 0.00 N ATOM 0 H ASN A 33 2.991 0.769 4.065 1.00 0.00 H new ATOM 0 HA ASN A 33 0.847 -0.430 5.658 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.906 -0.772 5.603 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.834 -1.709 6.626 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.771 -3.217 3.126 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.709 -2.122 4.148 1.00 0.00 H new ATOM 488 N GLY A 34 2.251 2.136 6.738 1.00 0.00 N ATOM 489 CA GLY A 34 2.731 2.958 7.846 1.00 0.00 C ATOM 490 C GLY A 34 4.244 2.779 8.088 1.00 0.00 C ATOM 491 O GLY A 34 4.903 3.698 8.568 1.00 0.00 O ATOM 0 H GLY A 34 2.103 2.649 5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.519 4.007 7.637 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.186 2.697 8.753 1.00 0.00 H new ATOM 495 N LYS A 35 4.796 1.597 7.769 1.00 0.00 N ATOM 496 CA LYS A 35 6.203 1.255 7.847 1.00 0.00 C ATOM 497 C LYS A 35 6.972 1.736 6.609 1.00 0.00 C ATOM 498 O LYS A 35 8.039 2.332 6.757 1.00 0.00 O ATOM 499 CB LYS A 35 6.295 -0.261 8.025 1.00 0.00 C ATOM 500 CG LYS A 35 7.706 -0.685 8.430 1.00 0.00 C ATOM 501 CD LYS A 35 7.666 -2.170 8.776 1.00 0.00 C ATOM 502 CE LYS A 35 9.034 -2.641 9.287 1.00 0.00 C ATOM 503 NZ LYS A 35 9.016 -4.068 9.650 1.00 0.00 N ATOM 0 H LYS A 35 4.230 0.819 7.432 1.00 0.00 H new ATOM 0 HA LYS A 35 6.669 1.758 8.694 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.583 -0.585 8.784 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.016 -0.757 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.408 -0.501 7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.049 -0.103 9.285 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.905 -2.352 9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.382 -2.747 7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.788 -2.470 8.519 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.323 -2.048 10.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.957 -4.351 9.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.314 -4.226 10.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.765 -4.635 8.815 1.00 0.00 H new ATOM 517 N THR A 36 6.447 1.461 5.400 1.00 0.00 N ATOM 518 CA THR A 36 7.088 1.788 4.124 1.00 0.00 C ATOM 519 C THR A 36 6.089 2.275 3.059 1.00 0.00 C ATOM 520 O THR A 36 4.882 2.036 3.141 1.00 0.00 O ATOM 521 CB THR A 36 7.979 0.625 3.644 1.00 0.00 C ATOM 522 OG1 THR A 36 8.625 0.933 2.423 1.00 0.00 O ATOM 523 CG2 THR A 36 7.220 -0.701 3.504 1.00 0.00 C ATOM 0 H THR A 36 5.546 0.996 5.287 1.00 0.00 H new ATOM 0 HA THR A 36 7.744 2.641 4.295 1.00 0.00 H new ATOM 0 HB THR A 36 8.728 0.494 4.425 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.183 0.176 2.148 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.904 -1.478 3.163 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.802 -0.985 4.470 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.414 -0.584 2.780 1.00 0.00 H new ATOM 531 N CYS A 37 6.650 2.986 2.071 1.00 0.00 N ATOM 532 CA CYS A 37 5.982 3.738 1.002 1.00 0.00 C ATOM 533 C CYS A 37 5.976 3.035 -0.356 1.00 0.00 C ATOM 534 O CYS A 37 5.198 3.417 -1.230 1.00 0.00 O ATOM 535 CB CYS A 37 6.682 5.100 0.836 1.00 0.00 C ATOM 536 SG CYS A 37 6.893 6.029 2.375 1.00 0.00 S ATOM 0 H CYS A 37 7.665 3.055 1.994 1.00 0.00 H new ATOM 0 HA CYS A 37 4.941 3.839 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.662 4.938 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.107 5.707 0.136 1.00 0.00 H new ATOM 541 N ASP A 38 6.885 2.072 -0.544 1.00 0.00 N ATOM 542 CA ASP A 38 7.279 1.506 -1.830 1.00 0.00 C ATOM 543 C ASP A 38 6.238 0.485 -2.320 1.00 0.00 C ATOM 544 O ASP A 38 6.528 -0.708 -2.398 1.00 0.00 O ATOM 545 CB ASP A 38 8.698 0.919 -1.692 1.00 0.00 C ATOM 546 CG ASP A 38 9.326 0.597 -3.051 1.00 0.00 C ATOM 547 OD1 ASP A 38 9.805 1.554 -3.698 1.00 0.00 O ATOM 548 OD2 ASP A 38 9.316 -0.597 -3.424 1.00 0.00 O ATOM 0 H ASP A 38 7.387 1.649 0.236 1.00 0.00 H new ATOM 0 HA ASP A 38 7.310 2.279 -2.598 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.332 1.628 -1.159 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.657 0.012 -1.089 1.00 0.00 H new ATOM 553 N CYS A 39 5.030 0.986 -2.639 1.00 0.00 N ATOM 554 CA CYS A 39 3.811 0.288 -3.053 1.00 0.00 C ATOM 555 C CYS A 39 3.811 -1.209 -2.677 1.00 0.00 C ATOM 556 O CYS A 39 3.944 -2.060 -3.557 1.00 0.00 O ATOM 557 CB CYS A 39 3.574 0.584 -4.546 1.00 0.00 C ATOM 558 SG CYS A 39 2.054 -0.047 -5.304 1.00 0.00 S ATOM 0 H CYS A 39 4.874 1.994 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 39 2.955 0.668 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.590 1.666 -4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.419 0.181 -5.105 1.00 0.00 H new ATOM 563 N PRO A 40 3.728 -1.531 -1.369 1.00 0.00 N ATOM 564 CA PRO A 40 4.059 -2.849 -0.817 1.00 0.00 C ATOM 565 C PRO A 40 3.174 -4.005 -1.306 1.00 0.00 C ATOM 566 O PRO A 40 2.061 -3.788 -1.784 1.00 0.00 O ATOM 567 CB PRO A 40 3.979 -2.700 0.706 1.00 0.00 C ATOM 568 CG PRO A 40 4.241 -1.212 0.920 1.00 0.00 C ATOM 569 CD PRO A 40 3.539 -0.584 -0.277 1.00 0.00 C ATOM 0 HA PRO A 40 5.053 -3.132 -1.165 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.003 -2.997 1.090 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.722 -3.317 1.211 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.829 -0.858 1.865 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.307 -0.984 0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.480 -0.424 -0.073 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.968 0.388 -0.520 1.00 0.00 H new ATOM 577 N ARG A 41 3.688 -5.237 -1.167 1.00 0.00 N ATOM 578 CA ARG A 41 3.098 -6.460 -1.708 1.00 0.00 C ATOM 579 C ARG A 41 2.080 -7.071 -0.729 1.00 0.00 C ATOM 580 O ARG A 41 2.234 -8.210 -0.296 1.00 0.00 O ATOM 581 CB ARG A 41 4.238 -7.419 -2.111 1.00 0.00 C ATOM 582 CG ARG A 41 3.831 -8.734 -2.809 1.00 0.00 C ATOM 583 CD ARG A 41 3.015 -8.560 -4.100 1.00 0.00 C ATOM 584 NE ARG A 41 1.577 -8.350 -3.847 1.00 0.00 N ATOM 585 CZ ARG A 41 0.602 -8.446 -4.773 1.00 0.00 C ATOM 586 NH1 ARG A 41 0.884 -8.733 -6.053 1.00 0.00 N ATOM 587 NH2 ARG A 41 -0.677 -8.254 -4.419 1.00 0.00 N ATOM 0 H ARG A 41 4.555 -5.409 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 41 2.519 -6.241 -2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.917 -6.880 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.802 -7.672 -1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.734 -9.299 -3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.251 -9.335 -2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.408 -7.712 -4.660 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.143 -9.443 -4.727 1.00 0.00 H new ATOM 0 HE ARG A 41 1.298 -8.113 -2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.851 -8.883 -6.341 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.131 -8.801 -6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.911 -8.036 -3.450 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.416 -8.326 -5.118 1.00 0.00 H new ATOM 601 N ASN A 42 1.010 -6.315 -0.437 1.00 0.00 N ATOM 602 CA ASN A 42 -0.273 -6.779 0.089 1.00 0.00 C ATOM 603 C ASN A 42 -0.175 -7.688 1.337 1.00 0.00 C ATOM 604 O ASN A 42 0.042 -8.891 1.192 1.00 0.00 O ATOM 605 CB ASN A 42 -1.079 -7.428 -1.050 1.00 0.00 C ATOM 606 CG ASN A 42 -2.560 -7.647 -0.714 1.00 0.00 C ATOM 607 OD1 ASN A 42 -2.953 -7.621 0.449 1.00 0.00 O ATOM 608 ND2 ASN A 42 -3.391 -7.874 -1.734 1.00 0.00 N ATOM 0 H ASN A 42 1.023 -5.304 -0.572 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.802 -5.901 0.461 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.007 -6.800 -1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.627 -8.388 -1.301 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -4.383 -8.032 -1.558 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -3.034 -7.889 -2.689 1.00 0.00 H new ATOM 615 N PRO A 43 -0.402 -7.147 2.552 1.00 0.00 N ATOM 616 CA PRO A 43 -0.444 -7.889 3.813 1.00 0.00 C ATOM 617 C PRO A 43 -1.277 -9.183 3.822 1.00 0.00 C ATOM 618 O PRO A 43 -0.936 -10.113 4.552 1.00 0.00 O ATOM 619 CB PRO A 43 -0.961 -6.893 4.858 1.00 0.00 C ATOM 620 CG PRO A 43 -0.458 -5.552 4.327 1.00 0.00 C ATOM 621 CD PRO A 43 -0.603 -5.726 2.815 1.00 0.00 C ATOM 0 HA PRO A 43 0.559 -8.262 4.019 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.048 -6.915 4.935 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.567 -7.108 5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.053 -4.718 4.699 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.575 -5.361 4.617 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.588 -5.402 2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 43 0.131 -5.123 2.281 1.00 0.00 H new ATOM 629 N HIS A 44 -2.367 -9.240 3.042 1.00 0.00 N ATOM 630 CA HIS A 44 -3.324 -10.346 3.034 1.00 0.00 C ATOM 631 C HIS A 44 -2.736 -11.636 2.447 1.00 0.00 C ATOM 632 O HIS A 44 -3.181 -12.728 2.801 1.00 0.00 O ATOM 633 CB HIS A 44 -4.604 -9.926 2.286 1.00 0.00 C ATOM 634 CG HIS A 44 -5.220 -8.656 2.821 1.00 0.00 C ATOM 635 ND1 HIS A 44 -5.108 -7.401 2.268 1.00 0.00 N ATOM 636 CD2 HIS A 44 -5.760 -8.506 4.068 1.00 0.00 C ATOM 637 CE1 HIS A 44 -5.578 -6.519 3.165 1.00 0.00 C ATOM 638 NE2 HIS A 44 -5.995 -7.144 4.278 1.00 0.00 N ATOM 0 H HIS A 44 -2.609 -8.498 2.385 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.573 -10.572 4.071 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.371 -9.792 1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.335 -10.732 2.351 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.736 -7.181 1.344 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.969 -9.301 4.769 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.616 -5.451 3.012 1.00 0.00 H new ATOM 646 N LYS A 45 -1.800 -11.505 1.498 1.00 0.00 N ATOM 647 CA LYS A 45 -1.270 -12.594 0.688 1.00 0.00 C ATOM 648 C LYS A 45 -0.139 -13.328 1.410 1.00 0.00 C ATOM 649 O LYS A 45 -0.228 -14.535 1.638 1.00 0.00 O ATOM 650 CB LYS A 45 -0.842 -12.068 -0.694 1.00 0.00 C ATOM 651 CG LYS A 45 -1.941 -11.259 -1.408 1.00 0.00 C ATOM 652 CD LYS A 45 -3.307 -11.964 -1.392 1.00 0.00 C ATOM 653 CE LYS A 45 -4.324 -11.347 -2.363 1.00 0.00 C ATOM 654 NZ LYS A 45 -3.933 -11.528 -3.772 1.00 0.00 N ATOM 0 H LYS A 45 -1.380 -10.604 1.270 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.059 -13.329 0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.043 -11.442 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.555 -12.911 -1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.035 -10.284 -0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.641 -11.081 -2.441 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.168 -13.015 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.714 -11.929 -0.381 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.301 -11.800 -2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.426 -10.283 -2.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.777 -11.736 -4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.484 -10.658 -4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.261 -12.319 -3.847 1.00 0.00 H new ATOM 668 N GLY A 46 0.922 -12.592 1.763 1.00 0.00 N ATOM 669 CA GLY A 46 2.094 -13.121 2.446 1.00 0.00 C ATOM 670 C GLY A 46 2.842 -11.994 3.164 1.00 0.00 C ATOM 671 O GLY A 46 2.617 -11.793 4.358 1.00 0.00 O ATOM 0 H GLY A 46 0.984 -11.591 1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.792 -13.882 3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.755 -13.606 1.727 1.00 0.00 H new ATOM 675 N PRO A 47 3.735 -11.264 2.469 1.00 0.00 N ATOM 676 CA PRO A 47 4.583 -10.240 3.068 1.00 0.00 C ATOM 677 C PRO A 47 3.800 -8.943 3.322 1.00 0.00 C ATOM 678 O PRO A 47 2.900 -8.587 2.560 1.00 0.00 O ATOM 679 CB PRO A 47 5.714 -10.020 2.057 1.00 0.00 C ATOM 680 CG PRO A 47 5.022 -10.282 0.719 1.00 0.00 C ATOM 681 CD PRO A 47 4.051 -11.418 1.054 1.00 0.00 C ATOM 0 HA PRO A 47 4.963 -10.547 4.042 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.117 -9.009 2.114 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.546 -10.705 2.224 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.499 -9.398 0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.733 -10.573 -0.054 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.151 -11.356 0.443 1.00 0.00 H new ATOM 0 HD3 PRO A 47 4.503 -12.390 0.858 1.00 0.00 H new ATOM 689 N ALA A 48 4.183 -8.220 4.384 1.00 0.00 N ATOM 690 CA ALA A 48 3.719 -6.866 4.664 1.00 0.00 C ATOM 691 C ALA A 48 4.430 -5.891 3.717 1.00 0.00 C ATOM 692 O ALA A 48 3.779 -5.237 2.903 1.00 0.00 O ATOM 693 CB ALA A 48 3.969 -6.523 6.140 1.00 0.00 C ATOM 0 H ALA A 48 4.837 -8.573 5.082 1.00 0.00 H new ATOM 0 HA ALA A 48 2.646 -6.787 4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.620 -5.510 6.342 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.429 -7.226 6.774 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.036 -6.589 6.353 1.00 0.00 H new ATOM 699 N THR A 49 5.769 -5.828 3.817 1.00 0.00 N ATOM 700 CA THR A 49 6.654 -4.971 3.029 1.00 0.00 C ATOM 701 C THR A 49 6.610 -5.303 1.524 1.00 0.00 C ATOM 702 O THR A 49 6.079 -6.332 1.105 1.00 0.00 O ATOM 703 CB THR A 49 8.095 -5.066 3.580 1.00 0.00 C ATOM 704 OG1 THR A 49 8.601 -6.381 3.443 1.00 0.00 O ATOM 705 CG2 THR A 49 8.197 -4.631 5.051 1.00 0.00 C ATOM 0 H THR A 49 6.283 -6.404 4.484 1.00 0.00 H new ATOM 0 HA THR A 49 6.299 -3.945 3.125 1.00 0.00 H new ATOM 0 HB THR A 49 8.695 -4.377 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 49 9.514 -6.418 3.796 1.00 0.00 H new ATOM 0 HG21 THR A 49 9.231 -4.718 5.385 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.870 -3.596 5.148 1.00 0.00 H new ATOM 0 HG23 THR A 49 7.562 -5.271 5.664 1.00 0.00 H new HETATM 713 N NH2 A 50 7.168 -4.412 0.698 1.00 0.00 N TER 716 NH2 A 50