USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 451 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= 0.315 (180deg=-1.4!) USER MOD Single : A 13 GLN : amide:sc=-0.00216 K(o=-0.0022,f=-0.88) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -126:sc= 0.051 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -133:sc= 0.0546 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 179:sc= 0.0503 (180deg=0.05) USER MOD Single : A 48 ASN : amide:sc= -0.787 K(o=-0.79,f=-3.5!) USER MOD Single : A 53 GLN : amide:sc= -0.0083 K(o=-0.0083,f=-0.89) USER MOD Single : A 55 LYS NZ :NH3+ -144:sc= -0.0759 (180deg=-1.42!) USER MOD Single : A 58 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.89) USER MOD Single : A 61 SER OG : rot 73:sc= 0.432 USER MOD Single : A 63 SER OG : rot 90:sc= 0.248 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -14.275 -3.740 9.701 1.00 0.00 N ATOM 18 CA GLU A 2 -13.886 -5.096 9.286 1.00 0.00 C ATOM 19 C GLU A 2 -12.631 -5.052 8.417 1.00 0.00 C ATOM 20 O GLU A 2 -11.772 -5.922 8.504 1.00 0.00 O ATOM 21 CB GLU A 2 -15.015 -5.788 8.515 1.00 0.00 C ATOM 22 CG GLU A 2 -16.440 -5.389 8.946 1.00 0.00 C ATOM 23 CD GLU A 2 -16.679 -5.589 10.444 1.00 0.00 C ATOM 24 OE1 GLU A 2 -16.698 -6.764 10.861 1.00 0.00 O ATOM 25 OE2 GLU A 2 -16.735 -4.553 11.170 1.00 0.00 O ATOM 0 HA GLU A 2 -13.680 -5.668 10.191 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.898 -5.568 7.454 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.905 -6.866 8.631 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.614 -4.344 8.690 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.164 -5.979 8.384 1.00 0.00 H new ATOM 32 N CYS A 3 -12.468 -3.985 7.624 1.00 0.00 N ATOM 33 CA CYS A 3 -11.293 -3.765 6.780 1.00 0.00 C ATOM 34 C CYS A 3 -9.994 -3.944 7.570 1.00 0.00 C ATOM 35 O CYS A 3 -9.183 -4.818 7.263 1.00 0.00 O ATOM 36 CB CYS A 3 -11.342 -2.356 6.186 1.00 0.00 C ATOM 37 SG CYS A 3 -12.583 -2.141 4.909 1.00 0.00 S ATOM 0 H CYS A 3 -13.161 -3.240 7.552 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.308 -4.506 5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -11.533 -1.642 6.987 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.364 -2.114 5.771 1.00 0.00 H new ATOM 42 N VAL A 4 -9.837 -3.153 8.637 1.00 0.00 N ATOM 43 CA VAL A 4 -8.687 -3.244 9.547 1.00 0.00 C ATOM 44 C VAL A 4 -8.541 -4.635 10.166 1.00 0.00 C ATOM 45 O VAL A 4 -7.427 -5.087 10.382 1.00 0.00 O ATOM 46 CB VAL A 4 -8.778 -2.176 10.652 1.00 0.00 C ATOM 47 CG1 VAL A 4 -9.636 -2.614 11.843 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.381 -1.803 11.148 1.00 0.00 C ATOM 0 H VAL A 4 -10.506 -2.428 8.896 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.796 -3.060 8.946 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.263 -1.311 10.200 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.660 -1.817 12.587 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -10.650 -2.824 11.503 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.209 -3.513 12.288 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.462 -1.047 11.929 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.889 -2.689 11.550 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.794 -1.407 10.319 1.00 0.00 H new ATOM 58 N SER A 5 -9.662 -5.338 10.375 1.00 0.00 N ATOM 59 CA SER A 5 -9.705 -6.682 10.947 1.00 0.00 C ATOM 60 C SER A 5 -9.064 -7.700 10.016 1.00 0.00 C ATOM 61 O SER A 5 -8.507 -8.695 10.473 1.00 0.00 O ATOM 62 CB SER A 5 -11.152 -7.114 11.214 1.00 0.00 C ATOM 63 OG SER A 5 -11.165 -7.984 12.321 1.00 0.00 O ATOM 0 H SER A 5 -10.586 -4.974 10.143 1.00 0.00 H new ATOM 0 HA SER A 5 -9.149 -6.647 11.884 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.777 -6.243 11.411 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.566 -7.612 10.337 1.00 0.00 H new ATOM 0 HG SER A 5 -12.085 -8.267 12.504 1.00 0.00 H new ATOM 69 N LYS A 6 -9.123 -7.446 8.704 1.00 0.00 N ATOM 70 CA LYS A 6 -8.466 -8.267 7.695 1.00 0.00 C ATOM 71 C LYS A 6 -7.111 -7.739 7.248 1.00 0.00 C ATOM 72 O LYS A 6 -6.435 -8.465 6.516 1.00 0.00 O ATOM 73 CB LYS A 6 -9.411 -8.395 6.506 1.00 0.00 C ATOM 74 CG LYS A 6 -10.331 -9.609 6.599 1.00 0.00 C ATOM 75 CD LYS A 6 -9.607 -10.959 6.475 1.00 0.00 C ATOM 76 CE LYS A 6 -8.995 -11.150 5.077 1.00 0.00 C ATOM 77 NZ LYS A 6 -7.612 -10.602 4.969 1.00 0.00 N ATOM 0 H LYS A 6 -9.635 -6.655 8.314 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.254 -9.238 8.143 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.017 -7.492 6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.825 -8.460 5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.859 -9.579 7.552 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.085 -9.540 5.815 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.821 -11.021 7.228 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.308 -11.768 6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.979 -12.213 4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.632 -10.664 4.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.535 -10.021 4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.405 -10.016 5.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.931 -11.386 4.919 1.00 0.00 H new ATOM 91 N GLY A 7 -6.759 -6.523 7.655 1.00 0.00 N ATOM 92 CA GLY A 7 -5.514 -5.859 7.300 1.00 0.00 C ATOM 93 C GLY A 7 -5.594 -5.148 5.953 1.00 0.00 C ATOM 94 O GLY A 7 -4.604 -5.157 5.236 1.00 0.00 O ATOM 0 H GLY A 7 -7.353 -5.957 8.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.258 -5.136 8.074 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.709 -6.594 7.272 1.00 0.00 H new ATOM 98 N PHE A 8 -6.758 -4.588 5.594 1.00 0.00 N ATOM 99 CA PHE A 8 -6.969 -3.789 4.380 1.00 0.00 C ATOM 100 C PHE A 8 -6.652 -2.306 4.590 1.00 0.00 C ATOM 101 O PHE A 8 -6.466 -1.844 5.714 1.00 0.00 O ATOM 102 CB PHE A 8 -8.407 -3.953 3.883 1.00 0.00 C ATOM 103 CG PHE A 8 -8.618 -5.294 3.235 1.00 0.00 C ATOM 104 CD1 PHE A 8 -8.126 -5.538 1.945 1.00 0.00 C ATOM 105 CD2 PHE A 8 -9.292 -6.305 3.922 1.00 0.00 C ATOM 106 CE1 PHE A 8 -8.341 -6.786 1.334 1.00 0.00 C ATOM 107 CE2 PHE A 8 -9.458 -7.564 3.327 1.00 0.00 C ATOM 108 CZ PHE A 8 -9.009 -7.803 2.022 1.00 0.00 C ATOM 0 H PHE A 8 -7.603 -4.682 6.157 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.275 -4.163 3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.097 -3.839 4.719 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.638 -3.163 3.169 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.582 -4.767 1.420 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.685 -6.118 4.910 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.988 -6.960 0.328 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.937 -8.358 3.881 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.177 -8.761 1.553 1.00 0.00 H new ATOM 118 N GLY A 9 -6.628 -1.545 3.494 1.00 0.00 N ATOM 119 CA GLY A 9 -6.321 -0.118 3.493 1.00 0.00 C ATOM 120 C GLY A 9 -7.502 0.689 2.968 1.00 0.00 C ATOM 121 O GLY A 9 -8.005 0.439 1.877 1.00 0.00 O ATOM 0 H GLY A 9 -6.826 -1.914 2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.074 0.206 4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.443 0.069 2.875 1.00 0.00 H new ATOM 125 N CYS A 10 -7.975 1.640 3.763 1.00 0.00 N ATOM 126 CA CYS A 10 -9.047 2.537 3.358 1.00 0.00 C ATOM 127 C CYS A 10 -8.553 3.571 2.369 1.00 0.00 C ATOM 128 O CYS A 10 -7.551 4.226 2.648 1.00 0.00 O ATOM 129 CB CYS A 10 -9.582 3.255 4.590 1.00 0.00 C ATOM 130 SG CYS A 10 -10.157 2.104 5.853 1.00 0.00 S ATOM 0 H CYS A 10 -7.626 1.810 4.706 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.829 1.946 2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.800 3.889 5.008 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.402 3.911 4.299 1.00 0.00 H new ATOM 135 N LEU A 11 -9.281 3.752 1.266 1.00 0.00 N ATOM 136 CA LEU A 11 -8.932 4.727 0.233 1.00 0.00 C ATOM 137 C LEU A 11 -10.187 5.351 -0.381 1.00 0.00 C ATOM 138 O LEU A 11 -11.273 4.794 -0.236 1.00 0.00 O ATOM 139 CB LEU A 11 -8.049 4.046 -0.835 1.00 0.00 C ATOM 140 CG LEU A 11 -6.594 3.799 -0.385 1.00 0.00 C ATOM 141 CD1 LEU A 11 -5.812 3.112 -1.500 1.00 0.00 C ATOM 142 CD2 LEU A 11 -5.899 5.115 -0.018 1.00 0.00 C ATOM 0 H LEU A 11 -10.131 3.225 1.064 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.365 5.542 0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.500 3.092 -1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.040 4.665 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.620 3.159 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.786 2.942 -1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.280 2.157 -1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.810 3.746 -2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.875 4.911 0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.888 5.775 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.439 5.596 0.797 1.00 0.00 H new ATOM 154 N PRO A 12 -10.083 6.515 -1.042 1.00 0.00 N ATOM 155 CA PRO A 12 -11.189 7.131 -1.765 1.00 0.00 C ATOM 156 C PRO A 12 -11.583 6.291 -2.976 1.00 0.00 C ATOM 157 O PRO A 12 -10.717 5.843 -3.707 1.00 0.00 O ATOM 158 CB PRO A 12 -10.730 8.551 -2.104 1.00 0.00 C ATOM 159 CG PRO A 12 -9.215 8.437 -2.131 1.00 0.00 C ATOM 160 CD PRO A 12 -8.887 7.333 -1.134 1.00 0.00 C ATOM 0 HA PRO A 12 -12.102 7.183 -1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.125 8.882 -3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.065 9.270 -1.357 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.855 8.187 -3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.743 9.378 -1.848 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.035 6.743 -1.470 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.623 7.750 -0.162 1.00 0.00 H new ATOM 168 N GLN A 13 -12.883 6.109 -3.243 1.00 0.00 N ATOM 169 CA GLN A 13 -13.376 5.390 -4.440 1.00 0.00 C ATOM 170 C GLN A 13 -12.795 5.895 -5.764 1.00 0.00 C ATOM 171 O GLN A 13 -12.853 5.183 -6.764 1.00 0.00 O ATOM 172 CB GLN A 13 -14.889 5.562 -4.575 1.00 0.00 C ATOM 173 CG GLN A 13 -15.680 4.823 -3.503 1.00 0.00 C ATOM 174 CD GLN A 13 -17.172 4.762 -3.785 1.00 0.00 C ATOM 175 OE1 GLN A 13 -17.617 4.802 -4.917 1.00 0.00 O ATOM 176 NE2 GLN A 13 -17.985 4.588 -2.769 1.00 0.00 N ATOM 0 H GLN A 13 -13.629 6.454 -2.638 1.00 0.00 H new ATOM 0 HA GLN A 13 -13.067 4.357 -4.279 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -15.132 6.624 -4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -15.202 5.206 -5.557 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -15.294 3.808 -3.412 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -15.519 5.312 -2.542 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -17.614 4.554 -1.819 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -18.987 4.487 -2.929 1.00 0.00 H new ATOM 185 N SER A 14 -12.334 7.145 -5.773 1.00 0.00 N ATOM 186 CA SER A 14 -11.585 7.734 -6.873 1.00 0.00 C ATOM 187 C SER A 14 -10.171 7.157 -7.019 1.00 0.00 C ATOM 188 O SER A 14 -9.781 6.859 -8.137 1.00 0.00 O ATOM 189 CB SER A 14 -11.505 9.243 -6.674 1.00 0.00 C ATOM 190 OG SER A 14 -11.002 9.831 -7.850 1.00 0.00 O ATOM 0 H SER A 14 -12.477 7.789 -4.995 1.00 0.00 H new ATOM 0 HA SER A 14 -12.119 7.491 -7.792 1.00 0.00 H new ATOM 0 HB2 SER A 14 -12.491 9.646 -6.443 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.859 9.478 -5.828 1.00 0.00 H new ATOM 0 HG SER A 14 -10.948 10.802 -7.733 1.00 0.00 H new ATOM 196 N ASP A 15 -9.406 7.024 -5.931 1.00 0.00 N ATOM 197 CA ASP A 15 -8.071 6.390 -5.933 1.00 0.00 C ATOM 198 C ASP A 15 -8.207 4.866 -6.093 1.00 0.00 C ATOM 199 O ASP A 15 -7.513 4.236 -6.886 1.00 0.00 O ATOM 200 CB ASP A 15 -7.347 6.771 -4.626 1.00 0.00 C ATOM 201 CG ASP A 15 -5.875 6.378 -4.518 1.00 0.00 C ATOM 202 OD1 ASP A 15 -5.594 5.169 -4.651 1.00 0.00 O ATOM 203 OD2 ASP A 15 -5.085 7.288 -4.184 1.00 0.00 O ATOM 0 H ASP A 15 -9.694 7.355 -5.010 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.480 6.746 -6.777 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.421 7.851 -4.498 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.883 6.314 -3.794 1.00 0.00 H new ATOM 208 N CYS A 16 -9.186 4.259 -5.414 1.00 0.00 N ATOM 209 CA CYS A 16 -9.347 2.816 -5.422 1.00 0.00 C ATOM 210 C CYS A 16 -10.172 2.341 -6.634 1.00 0.00 C ATOM 211 O CYS A 16 -11.333 2.749 -6.781 1.00 0.00 O ATOM 212 CB CYS A 16 -10.001 2.357 -4.120 1.00 0.00 C ATOM 213 SG CYS A 16 -9.848 0.582 -3.880 1.00 0.00 S ATOM 0 H CYS A 16 -9.878 4.755 -4.852 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.357 2.369 -5.505 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.541 2.878 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.056 2.632 -4.127 1.00 0.00 H new ATOM 218 N PRO A 17 -9.652 1.422 -7.468 1.00 0.00 N ATOM 219 CA PRO A 17 -10.366 0.928 -8.640 1.00 0.00 C ATOM 220 C PRO A 17 -11.647 0.209 -8.222 1.00 0.00 C ATOM 221 O PRO A 17 -11.654 -0.505 -7.220 1.00 0.00 O ATOM 222 CB PRO A 17 -9.392 -0.025 -9.345 1.00 0.00 C ATOM 223 CG PRO A 17 -8.457 -0.484 -8.233 1.00 0.00 C ATOM 224 CD PRO A 17 -8.408 0.698 -7.269 1.00 0.00 C ATOM 0 HA PRO A 17 -10.673 1.737 -9.303 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -9.915 -0.866 -9.799 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.847 0.480 -10.142 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.833 -1.382 -7.743 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.466 -0.723 -8.620 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.314 0.358 -6.238 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.548 1.335 -7.474 1.00 0.00 H new ATOM 232 N GLN A 18 -12.708 0.312 -9.033 1.00 0.00 N ATOM 233 CA GLN A 18 -13.978 -0.406 -8.815 1.00 0.00 C ATOM 234 C GLN A 18 -13.814 -1.925 -8.630 1.00 0.00 C ATOM 235 O GLN A 18 -14.688 -2.555 -8.052 1.00 0.00 O ATOM 236 CB GLN A 18 -14.972 -0.120 -9.950 1.00 0.00 C ATOM 237 CG GLN A 18 -14.458 -0.579 -11.329 1.00 0.00 C ATOM 238 CD GLN A 18 -15.568 -0.936 -12.308 1.00 0.00 C ATOM 239 OE1 GLN A 18 -16.722 -0.573 -12.167 1.00 0.00 O ATOM 240 NE2 GLN A 18 -15.243 -1.664 -13.354 1.00 0.00 N ATOM 0 H GLN A 18 -12.713 0.900 -9.867 1.00 0.00 H new ATOM 0 HA GLN A 18 -14.371 -0.021 -7.874 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.916 -0.621 -9.734 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.180 0.950 -9.983 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.846 0.213 -11.761 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -13.811 -1.446 -11.196 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -14.279 -1.973 -13.481 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -15.955 -1.920 -14.038 1.00 0.00 H new ATOM 249 N GLU A 19 -12.699 -2.485 -9.100 1.00 0.00 N ATOM 250 CA GLU A 19 -12.318 -3.887 -8.943 1.00 0.00 C ATOM 251 C GLU A 19 -11.719 -4.185 -7.561 1.00 0.00 C ATOM 252 O GLU A 19 -11.910 -5.274 -7.029 1.00 0.00 O ATOM 253 CB GLU A 19 -11.313 -4.234 -10.057 1.00 0.00 C ATOM 254 CG GLU A 19 -10.701 -5.629 -9.858 1.00 0.00 C ATOM 255 CD GLU A 19 -9.863 -6.084 -11.052 1.00 0.00 C ATOM 256 OE1 GLU A 19 -10.431 -6.136 -12.165 1.00 0.00 O ATOM 257 OE2 GLU A 19 -8.674 -6.410 -10.831 1.00 0.00 O ATOM 0 H GLU A 19 -12.007 -1.949 -9.624 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.213 -4.505 -9.022 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.813 -4.191 -11.024 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.519 -3.488 -10.076 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.078 -5.623 -8.964 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.500 -6.350 -9.685 1.00 0.00 H new ATOM 264 N ALA A 20 -10.989 -3.234 -6.976 1.00 0.00 N ATOM 265 CA ALA A 20 -10.429 -3.397 -5.643 1.00 0.00 C ATOM 266 C ALA A 20 -11.419 -3.033 -4.548 1.00 0.00 C ATOM 267 O ALA A 20 -11.234 -3.498 -3.432 1.00 0.00 O ATOM 268 CB ALA A 20 -9.217 -2.498 -5.486 1.00 0.00 C ATOM 0 H ALA A 20 -10.773 -2.338 -7.413 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.165 -4.449 -5.540 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.799 -2.622 -4.487 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.466 -2.766 -6.229 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.514 -1.459 -5.629 1.00 0.00 H new ATOM 274 N ARG A 21 -12.412 -2.171 -4.823 1.00 0.00 N ATOM 275 CA ARG A 21 -13.455 -1.786 -3.859 1.00 0.00 C ATOM 276 C ARG A 21 -14.071 -3.017 -3.202 1.00 0.00 C ATOM 277 O ARG A 21 -14.767 -3.789 -3.852 1.00 0.00 O ATOM 278 CB ARG A 21 -14.562 -0.968 -4.519 1.00 0.00 C ATOM 279 CG ARG A 21 -14.053 0.346 -5.109 1.00 0.00 C ATOM 280 CD ARG A 21 -15.233 1.226 -5.497 1.00 0.00 C ATOM 281 NE ARG A 21 -14.810 2.339 -6.366 1.00 0.00 N ATOM 282 CZ ARG A 21 -15.590 2.965 -7.226 1.00 0.00 C ATOM 283 NH1 ARG A 21 -16.847 2.643 -7.359 1.00 0.00 N ATOM 284 NH2 ARG A 21 -15.119 3.925 -7.963 1.00 0.00 N ATOM 0 H ARG A 21 -12.514 -1.717 -5.731 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.970 -1.171 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -15.025 -1.561 -5.308 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.338 -0.755 -3.784 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.425 0.863 -4.383 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.433 0.147 -5.983 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.983 0.625 -6.011 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.704 1.623 -4.598 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.841 2.649 -6.297 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.244 1.894 -6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.433 3.140 -8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -14.140 4.199 -7.879 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.728 4.405 -8.626 1.00 0.00 H new ATOM 298 N LEU A 22 -13.815 -3.197 -1.912 1.00 0.00 N ATOM 299 CA LEU A 22 -14.324 -4.342 -1.163 1.00 0.00 C ATOM 300 C LEU A 22 -15.646 -3.971 -0.477 1.00 0.00 C ATOM 301 O LEU A 22 -16.021 -2.800 -0.382 1.00 0.00 O ATOM 302 CB LEU A 22 -13.291 -4.803 -0.122 1.00 0.00 C ATOM 303 CG LEU A 22 -11.830 -4.889 -0.609 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.868 -4.767 0.559 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.570 -6.186 -1.388 1.00 0.00 C ATOM 0 H LEU A 22 -13.250 -2.556 -1.356 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.504 -5.165 -1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -13.330 -4.120 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.589 -5.785 0.245 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.660 -4.054 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.843 -4.830 0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.018 -3.808 1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.051 -5.575 1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.531 -6.212 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.769 -7.043 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.225 -6.225 -2.258 1.00 0.00 H new ATOM 317 N SER A 23 -16.266 -4.966 0.148 1.00 0.00 N ATOM 318 CA SER A 23 -17.511 -4.833 0.916 1.00 0.00 C ATOM 319 C SER A 23 -17.299 -5.127 2.395 1.00 0.00 C ATOM 320 O SER A 23 -18.228 -5.475 3.114 1.00 0.00 O ATOM 321 CB SER A 23 -18.604 -5.715 0.315 1.00 0.00 C ATOM 322 OG SER A 23 -19.186 -5.029 -0.771 1.00 0.00 O ATOM 0 H SER A 23 -15.909 -5.921 0.137 1.00 0.00 H new ATOM 0 HA SER A 23 -17.838 -3.795 0.850 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.184 -6.664 -0.018 1.00 0.00 H new ATOM 0 HB3 SER A 23 -19.360 -5.946 1.066 1.00 0.00 H new ATOM 0 HG SER A 23 -19.889 -5.583 -1.169 1.00 0.00 H new ATOM 328 N TYR A 24 -16.070 -4.944 2.884 1.00 0.00 N ATOM 329 CA TYR A 24 -15.785 -5.102 4.306 1.00 0.00 C ATOM 330 C TYR A 24 -16.442 -4.023 5.167 1.00 0.00 C ATOM 331 O TYR A 24 -16.409 -4.158 6.366 1.00 0.00 O ATOM 332 CB TYR A 24 -14.275 -5.094 4.536 1.00 0.00 C ATOM 333 CG TYR A 24 -13.614 -6.383 4.138 1.00 0.00 C ATOM 334 CD1 TYR A 24 -13.763 -7.538 4.925 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.871 -6.423 2.955 1.00 0.00 C ATOM 336 CE1 TYR A 24 -13.169 -8.743 4.509 1.00 0.00 C ATOM 337 CE2 TYR A 24 -12.311 -7.630 2.514 1.00 0.00 C ATOM 338 CZ TYR A 24 -12.447 -8.794 3.299 1.00 0.00 C ATOM 339 OH TYR A 24 -11.794 -9.931 2.933 1.00 0.00 O ATOM 0 H TYR A 24 -15.262 -4.688 2.317 1.00 0.00 H new ATOM 0 HA TYR A 24 -16.209 -6.059 4.611 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.831 -4.275 3.970 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -14.074 -4.899 5.590 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.330 -7.500 5.843 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.728 -5.521 2.379 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -13.266 -9.630 5.117 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.777 -7.669 1.576 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.854 -9.724 2.750 1.00 0.00 H new ATOM 349 N GLY A 25 -16.988 -2.941 4.610 1.00 0.00 N ATOM 350 CA GLY A 25 -17.714 -1.901 5.360 1.00 0.00 C ATOM 351 C GLY A 25 -17.024 -1.455 6.653 1.00 0.00 C ATOM 352 O GLY A 25 -17.347 -1.863 7.764 1.00 0.00 O ATOM 0 H GLY A 25 -16.940 -2.755 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.848 -1.032 4.716 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.709 -2.274 5.603 1.00 0.00 H new ATOM 356 N GLY A 26 -16.038 -0.582 6.515 1.00 0.00 N ATOM 357 CA GLY A 26 -15.229 -0.165 7.658 1.00 0.00 C ATOM 358 C GLY A 26 -14.118 0.793 7.290 1.00 0.00 C ATOM 359 O GLY A 26 -13.089 0.804 7.957 1.00 0.00 O ATOM 0 H GLY A 26 -15.777 -0.149 5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.875 0.307 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.796 -1.048 8.129 1.00 0.00 H new ATOM 363 N CYS A 27 -14.322 1.559 6.222 1.00 0.00 N ATOM 364 CA CYS A 27 -13.392 2.576 5.770 1.00 0.00 C ATOM 365 C CYS A 27 -14.084 3.917 5.631 1.00 0.00 C ATOM 366 O CYS A 27 -15.297 3.947 5.452 1.00 0.00 O ATOM 367 CB CYS A 27 -12.779 2.112 4.449 1.00 0.00 C ATOM 368 SG CYS A 27 -11.425 0.967 4.749 1.00 0.00 S ATOM 0 H CYS A 27 -15.156 1.485 5.639 1.00 0.00 H new ATOM 0 HA CYS A 27 -12.598 2.713 6.504 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -13.542 1.630 3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -12.417 2.973 3.887 1.00 0.00 H new ATOM 373 N SER A 28 -13.295 4.997 5.645 1.00 0.00 N ATOM 374 CA SER A 28 -13.774 6.380 5.495 1.00 0.00 C ATOM 375 C SER A 28 -14.826 6.530 4.392 1.00 0.00 C ATOM 376 O SER A 28 -15.833 7.198 4.576 1.00 0.00 O ATOM 377 CB SER A 28 -12.593 7.315 5.201 1.00 0.00 C ATOM 378 OG SER A 28 -11.885 6.857 4.057 1.00 0.00 O ATOM 0 H SER A 28 -12.284 4.935 5.763 1.00 0.00 H new ATOM 0 HA SER A 28 -14.249 6.651 6.438 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.954 8.330 5.033 1.00 0.00 H new ATOM 0 HB3 SER A 28 -11.925 7.353 6.062 1.00 0.00 H new ATOM 0 HG SER A 28 -11.134 7.459 3.874 1.00 0.00 H new ATOM 384 N THR A 29 -14.581 5.888 3.251 1.00 0.00 N ATOM 385 CA THR A 29 -15.449 5.869 2.071 1.00 0.00 C ATOM 386 C THR A 29 -15.530 4.474 1.466 1.00 0.00 C ATOM 387 O THR A 29 -16.606 3.897 1.366 1.00 0.00 O ATOM 388 CB THR A 29 -14.963 6.905 1.047 1.00 0.00 C ATOM 389 OG1 THR A 29 -15.562 6.723 -0.220 1.00 0.00 O ATOM 390 CG2 THR A 29 -13.463 6.847 0.779 1.00 0.00 C ATOM 0 H THR A 29 -13.731 5.340 3.116 1.00 0.00 H new ATOM 0 HA THR A 29 -16.460 6.139 2.377 1.00 0.00 H new ATOM 0 HB THR A 29 -15.238 7.855 1.505 1.00 0.00 H new ATOM 0 HG1 THR A 29 -15.227 7.403 -0.841 1.00 0.00 H new ATOM 0 HG21 THR A 29 -13.195 7.608 0.046 1.00 0.00 H new ATOM 0 HG22 THR A 29 -12.920 7.029 1.707 1.00 0.00 H new ATOM 0 HG23 THR A 29 -13.200 5.862 0.393 1.00 0.00 H new ATOM 398 N VAL A 30 -14.400 3.931 1.010 1.00 0.00 N ATOM 399 CA VAL A 30 -14.328 2.597 0.426 1.00 0.00 C ATOM 400 C VAL A 30 -13.080 1.871 0.913 1.00 0.00 C ATOM 401 O VAL A 30 -12.069 2.477 1.280 1.00 0.00 O ATOM 402 CB VAL A 30 -14.439 2.665 -1.100 1.00 0.00 C ATOM 403 CG1 VAL A 30 -13.182 3.193 -1.786 1.00 0.00 C ATOM 404 CG2 VAL A 30 -14.831 1.341 -1.747 1.00 0.00 C ATOM 0 H VAL A 30 -13.501 4.413 1.038 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.180 2.007 0.764 1.00 0.00 H new ATOM 0 HB VAL A 30 -15.246 3.381 -1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.337 3.212 -2.865 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.971 4.202 -1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.339 2.543 -1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.890 1.468 -2.828 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.083 0.585 -1.510 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.801 1.023 -1.366 1.00 0.00 H new ATOM 414 N CYS A 31 -13.173 0.551 0.960 1.00 0.00 N ATOM 415 CA CYS A 31 -12.034 -0.289 1.277 1.00 0.00 C ATOM 416 C CYS A 31 -11.296 -0.684 -0.001 1.00 0.00 C ATOM 417 O CYS A 31 -11.941 -1.096 -0.967 1.00 0.00 O ATOM 418 CB CYS A 31 -12.566 -1.511 2.004 1.00 0.00 C ATOM 419 SG CYS A 31 -11.447 -2.198 3.230 1.00 0.00 S ATOM 0 H CYS A 31 -14.035 0.037 0.780 1.00 0.00 H new ATOM 0 HA CYS A 31 -11.320 0.241 1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -13.503 -1.247 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -12.797 -2.282 1.269 1.00 0.00 H new ATOM 424 N CYS A 32 -9.971 -0.578 0.013 1.00 0.00 N ATOM 425 CA CYS A 32 -9.110 -0.981 -1.085 1.00 0.00 C ATOM 426 C CYS A 32 -8.315 -2.238 -0.750 1.00 0.00 C ATOM 427 O CYS A 32 -7.841 -2.429 0.377 1.00 0.00 O ATOM 428 CB CYS A 32 -8.182 0.180 -1.439 1.00 0.00 C ATOM 429 SG CYS A 32 -7.935 0.354 -3.215 1.00 0.00 S ATOM 0 H CYS A 32 -9.457 -0.200 0.809 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.731 -1.227 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.597 1.106 -1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.217 0.029 -0.955 1.00 0.00 H new ATOM 434 N ASP A 33 -8.172 -3.100 -1.752 1.00 0.00 N ATOM 435 CA ASP A 33 -7.432 -4.340 -1.634 1.00 0.00 C ATOM 436 C ASP A 33 -5.925 -4.110 -1.786 1.00 0.00 C ATOM 437 O ASP A 33 -5.398 -3.950 -2.887 1.00 0.00 O ATOM 438 CB ASP A 33 -7.951 -5.387 -2.618 1.00 0.00 C ATOM 439 CG ASP A 33 -7.506 -6.782 -2.167 1.00 0.00 C ATOM 440 OD1 ASP A 33 -6.443 -6.871 -1.505 1.00 0.00 O ATOM 441 OD2 ASP A 33 -8.237 -7.755 -2.442 1.00 0.00 O ATOM 0 H ASP A 33 -8.574 -2.950 -2.678 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.594 -4.731 -0.629 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.039 -5.341 -2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.572 -5.179 -3.619 1.00 0.00 H new ATOM 446 N LEU A 34 -5.197 -4.122 -0.671 1.00 0.00 N ATOM 447 CA LEU A 34 -3.741 -3.984 -0.688 1.00 0.00 C ATOM 448 C LEU A 34 -3.089 -5.165 -1.423 1.00 0.00 C ATOM 449 O LEU A 34 -2.075 -5.014 -2.081 1.00 0.00 O ATOM 450 CB LEU A 34 -3.218 -3.922 0.750 1.00 0.00 C ATOM 451 CG LEU A 34 -3.821 -2.802 1.619 1.00 0.00 C ATOM 452 CD1 LEU A 34 -3.695 -3.259 3.059 1.00 0.00 C ATOM 453 CD2 LEU A 34 -3.142 -1.443 1.451 1.00 0.00 C ATOM 0 H LEU A 34 -5.595 -4.227 0.262 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.485 -3.065 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.414 -4.880 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.136 -3.795 0.721 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.854 -2.645 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.110 -2.498 3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.241 -4.193 3.194 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.644 -3.416 3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.627 -0.712 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.090 -1.526 1.723 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.225 -1.121 0.413 1.00 0.00 H new ATOM 465 N SER A 35 -3.655 -6.369 -1.363 1.00 0.00 N ATOM 466 CA SER A 35 -3.109 -7.509 -2.106 1.00 0.00 C ATOM 467 C SER A 35 -3.194 -7.321 -3.624 1.00 0.00 C ATOM 468 O SER A 35 -2.329 -7.829 -4.336 1.00 0.00 O ATOM 469 CB SER A 35 -3.847 -8.776 -1.682 1.00 0.00 C ATOM 470 OG SER A 35 -3.354 -9.928 -2.334 1.00 0.00 O ATOM 0 H SER A 35 -4.486 -6.582 -0.812 1.00 0.00 H new ATOM 0 HA SER A 35 -2.049 -7.591 -1.866 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.754 -8.904 -0.604 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.909 -8.665 -1.899 1.00 0.00 H new ATOM 0 HG SER A 35 -3.854 -10.715 -2.031 1.00 0.00 H new ATOM 548 N LYS A 41 3.175 -2.242 2.898 1.00 0.00 N ATOM 549 CA LYS A 41 2.928 -2.148 4.342 1.00 0.00 C ATOM 550 C LYS A 41 2.811 -3.510 5.011 1.00 0.00 C ATOM 551 O LYS A 41 3.446 -3.748 6.028 1.00 0.00 O ATOM 552 CB LYS A 41 1.674 -1.320 4.621 1.00 0.00 C ATOM 553 CG LYS A 41 1.764 0.073 3.988 1.00 0.00 C ATOM 554 CD LYS A 41 0.524 0.892 4.351 1.00 0.00 C ATOM 555 CE LYS A 41 0.765 2.376 4.042 1.00 0.00 C ATOM 556 NZ LYS A 41 1.497 3.074 5.143 1.00 0.00 N ATOM 0 HA LYS A 41 3.797 -1.651 4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.799 -1.841 4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.534 -1.223 5.698 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.662 0.583 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.848 -0.015 2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.338 0.531 3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.291 0.765 5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.335 2.464 3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.192 2.870 3.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.021 3.973 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.505 2.472 5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.475 3.264 4.844 1.00 0.00 H new ATOM 570 N GLY A 42 1.994 -4.400 4.445 1.00 0.00 N ATOM 571 CA GLY A 42 1.767 -5.744 4.986 1.00 0.00 C ATOM 572 C GLY A 42 3.044 -6.575 5.099 1.00 0.00 C ATOM 573 O GLY A 42 3.185 -7.344 6.039 1.00 0.00 O ATOM 0 H GLY A 42 1.467 -4.209 3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.309 -5.659 5.972 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.056 -6.269 4.349 1.00 0.00 H new ATOM 577 N LYS A 43 3.977 -6.405 4.154 1.00 0.00 N ATOM 578 CA LYS A 43 5.316 -7.020 4.179 1.00 0.00 C ATOM 579 C LYS A 43 6.320 -6.285 5.086 1.00 0.00 C ATOM 580 O LYS A 43 7.519 -6.489 4.927 1.00 0.00 O ATOM 581 CB LYS A 43 5.865 -7.134 2.747 1.00 0.00 C ATOM 582 CG LYS A 43 4.965 -7.980 1.838 1.00 0.00 C ATOM 583 CD LYS A 43 5.684 -8.263 0.512 1.00 0.00 C ATOM 584 CE LYS A 43 4.699 -8.740 -0.558 1.00 0.00 C ATOM 585 NZ LYS A 43 3.988 -7.594 -1.190 1.00 0.00 N ATOM 0 H LYS A 43 3.821 -5.823 3.331 1.00 0.00 H new ATOM 0 HA LYS A 43 5.195 -8.012 4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.970 -6.136 2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.862 -7.574 2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.712 -8.918 2.332 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.028 -7.456 1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.189 -7.360 0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.453 -9.020 0.666 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.234 -9.304 -1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.973 -9.419 -0.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.340 -7.949 -1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.445 -7.081 -0.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.682 -6.951 -1.623 1.00 0.00 H new ATOM 599 N GLY A 44 5.852 -5.398 5.965 1.00 0.00 N ATOM 600 CA GLY A 44 6.701 -4.639 6.888 1.00 0.00 C ATOM 601 C GLY A 44 7.547 -3.566 6.190 1.00 0.00 C ATOM 602 O GLY A 44 8.744 -3.410 6.453 1.00 0.00 O ATOM 0 H GLY A 44 4.859 -5.183 6.058 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.073 -4.164 7.641 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.362 -5.328 7.413 1.00 0.00 H new ATOM 606 N GLY A 45 6.924 -2.807 5.287 1.00 0.00 N ATOM 607 CA GLY A 45 7.543 -1.751 4.493 1.00 0.00 C ATOM 608 C GLY A 45 6.839 -0.409 4.646 1.00 0.00 C ATOM 609 O GLY A 45 5.674 -0.315 5.032 1.00 0.00 O ATOM 0 H GLY A 45 5.931 -2.919 5.082 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.587 -1.645 4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.537 -2.042 3.442 1.00 0.00 H new ATOM 613 N GLU A 46 7.562 0.654 4.312 1.00 0.00 N ATOM 614 CA GLU A 46 7.085 2.029 4.417 1.00 0.00 C ATOM 615 C GLU A 46 7.684 2.917 3.318 1.00 0.00 C ATOM 616 O GLU A 46 8.801 2.712 2.829 1.00 0.00 O ATOM 617 CB GLU A 46 7.420 2.570 5.820 1.00 0.00 C ATOM 618 CG GLU A 46 6.811 3.951 6.128 1.00 0.00 C ATOM 619 CD GLU A 46 5.265 3.927 6.167 1.00 0.00 C ATOM 620 OE1 GLU A 46 4.626 3.963 5.080 1.00 0.00 O ATOM 621 OE2 GLU A 46 4.695 3.854 7.277 1.00 0.00 O ATOM 0 H GLU A 46 8.514 0.583 3.954 1.00 0.00 H new ATOM 0 HA GLU A 46 6.004 2.043 4.275 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.069 1.856 6.565 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.503 2.632 5.924 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.189 4.304 7.087 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.140 4.665 5.373 1.00 0.00 H new ATOM 628 N CYS A 47 6.967 3.977 2.962 1.00 0.00 N ATOM 629 CA CYS A 47 7.461 4.968 2.016 1.00 0.00 C ATOM 630 C CYS A 47 8.686 5.716 2.539 1.00 0.00 C ATOM 631 O CYS A 47 8.649 6.319 3.610 1.00 0.00 O ATOM 632 CB CYS A 47 6.338 5.935 1.653 1.00 0.00 C ATOM 633 SG CYS A 47 5.232 5.212 0.420 1.00 0.00 S ATOM 0 H CYS A 47 6.032 4.172 3.319 1.00 0.00 H new ATOM 0 HA CYS A 47 7.786 4.441 1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.772 6.192 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.762 6.862 1.267 1.00 0.00 H new ATOM 638 N ASN A 48 9.775 5.686 1.768 1.00 0.00 N ATOM 639 CA ASN A 48 11.012 6.381 2.096 1.00 0.00 C ATOM 640 C ASN A 48 11.417 7.362 0.975 1.00 0.00 C ATOM 641 O ASN A 48 11.124 7.161 -0.210 1.00 0.00 O ATOM 642 CB ASN A 48 12.110 5.360 2.453 1.00 0.00 C ATOM 643 CG ASN A 48 11.983 4.855 3.887 1.00 0.00 C ATOM 644 OD1 ASN A 48 12.808 5.119 4.752 1.00 0.00 O ATOM 645 ND2 ASN A 48 10.944 4.120 4.204 1.00 0.00 N ATOM 0 H ASN A 48 9.819 5.171 0.889 1.00 0.00 H new ATOM 0 HA ASN A 48 10.858 7.000 2.980 1.00 0.00 H new ATOM 0 HB2 ASN A 48 12.056 4.515 1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 48 13.089 5.819 2.317 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.833 3.778 5.159 1.00 0.00 H new ATOM 0 HD22 ASN A 48 10.247 3.890 3.496 1.00 0.00 H new ATOM 652 N PRO A 49 12.064 8.478 1.344 1.00 0.00 N ATOM 653 CA PRO A 49 12.554 9.447 0.375 1.00 0.00 C ATOM 654 C PRO A 49 13.718 8.861 -0.423 1.00 0.00 C ATOM 655 O PRO A 49 14.473 8.047 0.097 1.00 0.00 O ATOM 656 CB PRO A 49 12.988 10.660 1.204 1.00 0.00 C ATOM 657 CG PRO A 49 13.308 10.081 2.581 1.00 0.00 C ATOM 658 CD PRO A 49 12.370 8.887 2.705 1.00 0.00 C ATOM 0 HA PRO A 49 11.796 9.723 -0.358 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.858 11.150 0.767 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.196 11.407 1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.352 9.778 2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 49 13.132 10.811 3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.841 8.076 3.260 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.463 9.157 3.245 1.00 0.00 H new ATOM 666 N LEU A 50 13.918 9.343 -1.651 1.00 0.00 N ATOM 667 CA LEU A 50 15.051 8.940 -2.501 1.00 0.00 C ATOM 668 C LEU A 50 16.422 9.247 -1.888 1.00 0.00 C ATOM 669 O LEU A 50 17.405 8.614 -2.254 1.00 0.00 O ATOM 670 CB LEU A 50 14.972 9.635 -3.876 1.00 0.00 C ATOM 671 CG LEU A 50 13.595 9.630 -4.551 1.00 0.00 C ATOM 672 CD1 LEU A 50 13.637 10.340 -5.901 1.00 0.00 C ATOM 673 CD2 LEU A 50 13.090 8.209 -4.739 1.00 0.00 C ATOM 0 H LEU A 50 13.300 10.026 -2.089 1.00 0.00 H new ATOM 0 HA LEU A 50 14.965 7.858 -2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 50 15.293 10.670 -3.757 1.00 0.00 H new ATOM 0 HB3 LEU A 50 15.685 9.155 -4.546 1.00 0.00 H new ATOM 0 HG LEU A 50 12.911 10.168 -3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.646 10.319 -6.354 1.00 0.00 H new ATOM 0 HD12 LEU A 50 13.949 11.375 -5.758 1.00 0.00 H new ATOM 0 HD13 LEU A 50 14.346 9.834 -6.556 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.112 8.231 -5.220 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.789 7.654 -5.365 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.006 7.721 -3.768 1.00 0.00 H new ATOM 685 N ASP A 51 16.466 10.196 -0.953 1.00 0.00 N ATOM 686 CA ASP A 51 17.656 10.562 -0.183 1.00 0.00 C ATOM 687 C ASP A 51 18.002 9.525 0.898 1.00 0.00 C ATOM 688 O ASP A 51 19.119 9.485 1.417 1.00 0.00 O ATOM 689 CB ASP A 51 17.410 11.925 0.476 1.00 0.00 C ATOM 690 CG ASP A 51 17.708 13.051 -0.506 1.00 0.00 C ATOM 691 OD1 ASP A 51 18.902 13.392 -0.637 1.00 0.00 O ATOM 692 OD2 ASP A 51 16.728 13.524 -1.123 1.00 0.00 O ATOM 0 H ASP A 51 15.647 10.750 -0.702 1.00 0.00 H new ATOM 0 HA ASP A 51 18.502 10.603 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 51 16.375 11.992 0.813 1.00 0.00 H new ATOM 0 HB3 ASP A 51 18.040 12.028 1.359 1.00 0.00 H new ATOM 697 N ARG A 52 17.039 8.672 1.270 1.00 0.00 N ATOM 698 CA ARG A 52 17.243 7.595 2.231 1.00 0.00 C ATOM 699 C ARG A 52 17.750 6.342 1.527 1.00 0.00 C ATOM 700 O ARG A 52 17.120 5.827 0.612 1.00 0.00 O ATOM 701 CB ARG A 52 15.940 7.321 2.986 1.00 0.00 C ATOM 702 CG ARG A 52 16.129 6.286 4.096 1.00 0.00 C ATOM 703 CD ARG A 52 16.928 6.859 5.280 1.00 0.00 C ATOM 704 NE ARG A 52 16.132 7.824 6.065 1.00 0.00 N ATOM 705 CZ ARG A 52 15.099 7.525 6.834 1.00 0.00 C ATOM 706 NH1 ARG A 52 14.686 6.295 6.967 1.00 0.00 N ATOM 707 NH2 ARG A 52 14.458 8.461 7.478 1.00 0.00 N ATOM 0 H ARG A 52 16.088 8.716 0.905 1.00 0.00 H new ATOM 0 HA ARG A 52 18.001 7.897 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.568 8.251 3.416 1.00 0.00 H new ATOM 0 HB3 ARG A 52 15.183 6.968 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 52 15.154 5.946 4.446 1.00 0.00 H new ATOM 0 HG3 ARG A 52 16.646 5.414 3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 52 17.253 6.044 5.927 1.00 0.00 H new ATOM 0 HD3 ARG A 52 17.828 7.348 4.908 1.00 0.00 H new ATOM 0 HE ARG A 52 16.403 8.806 6.009 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.162 5.541 6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.887 6.087 7.566 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.753 9.434 7.391 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.662 8.220 8.069 1.00 0.00 H new ATOM 721 N GLN A 53 18.853 5.803 2.033 1.00 0.00 N ATOM 722 CA GLN A 53 19.411 4.546 1.547 1.00 0.00 C ATOM 723 C GLN A 53 18.599 3.360 2.060 1.00 0.00 C ATOM 724 O GLN A 53 18.483 3.167 3.272 1.00 0.00 O ATOM 725 CB GLN A 53 20.868 4.404 1.990 1.00 0.00 C ATOM 726 CG GLN A 53 21.735 5.534 1.420 1.00 0.00 C ATOM 727 CD GLN A 53 23.226 5.247 1.535 1.00 0.00 C ATOM 728 OE1 GLN A 53 23.689 4.122 1.584 1.00 0.00 O ATOM 729 NE2 GLN A 53 24.045 6.269 1.576 1.00 0.00 N ATOM 0 H GLN A 53 19.387 6.225 2.793 1.00 0.00 H new ATOM 0 HA GLN A 53 19.368 4.555 0.458 1.00 0.00 H new ATOM 0 HB2 GLN A 53 20.922 4.414 3.079 1.00 0.00 H new ATOM 0 HB3 GLN A 53 21.259 3.441 1.661 1.00 0.00 H new ATOM 0 HG2 GLN A 53 21.479 5.689 0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 53 21.506 6.462 1.945 1.00 0.00 H new ATOM 0 HE21 GLN A 53 23.677 7.219 1.536 1.00 0.00 H new ATOM 0 HE22 GLN A 53 25.051 6.114 1.648 1.00 0.00 H new ATOM 738 N CYS A 54 18.025 2.577 1.150 1.00 0.00 N ATOM 739 CA CYS A 54 17.317 1.343 1.461 1.00 0.00 C ATOM 740 C CYS A 54 17.094 0.519 0.187 1.00 0.00 C ATOM 741 O CYS A 54 17.451 0.944 -0.905 1.00 0.00 O ATOM 742 CB CYS A 54 15.985 1.690 2.132 1.00 0.00 C ATOM 743 SG CYS A 54 15.174 0.270 2.910 1.00 0.00 S ATOM 0 H CYS A 54 18.041 2.790 0.153 1.00 0.00 H new ATOM 0 HA CYS A 54 17.913 0.738 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 54 16.157 2.458 2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 54 15.314 2.119 1.388 1.00 0.00 H new ATOM 748 N LYS A 55 16.526 -0.679 0.338 1.00 0.00 N ATOM 749 CA LYS A 55 16.138 -1.560 -0.758 1.00 0.00 C ATOM 750 C LYS A 55 14.660 -1.394 -1.076 1.00 0.00 C ATOM 751 O LYS A 55 13.818 -1.820 -0.286 1.00 0.00 O ATOM 752 CB LYS A 55 16.465 -2.998 -0.367 1.00 0.00 C ATOM 753 CG LYS A 55 16.533 -3.895 -1.608 1.00 0.00 C ATOM 754 CD LYS A 55 17.241 -5.216 -1.288 1.00 0.00 C ATOM 755 CE LYS A 55 16.305 -6.232 -0.620 1.00 0.00 C ATOM 756 NZ LYS A 55 16.085 -5.945 0.822 1.00 0.00 N ATOM 0 H LYS A 55 16.318 -1.072 1.256 1.00 0.00 H new ATOM 0 HA LYS A 55 16.693 -1.301 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 55 17.417 -3.029 0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.707 -3.375 0.319 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.526 -4.096 -1.972 1.00 0.00 H new ATOM 0 HG3 LYS A 55 17.063 -3.378 -2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 55 17.641 -5.643 -2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 55 18.090 -5.021 -0.632 1.00 0.00 H new ATOM 0 HE2 LYS A 55 15.346 -6.231 -1.137 1.00 0.00 H new ATOM 0 HE3 LYS A 55 16.724 -7.232 -0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 16.012 -6.840 1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.884 -5.391 1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.205 -5.403 0.938 1.00 0.00 H new ATOM 770 N GLU A 56 14.368 -0.815 -2.227 1.00 0.00 N ATOM 771 CA GLU A 56 13.015 -0.633 -2.739 1.00 0.00 C ATOM 772 C GLU A 56 12.775 -1.520 -3.961 1.00 0.00 C ATOM 773 O GLU A 56 13.645 -1.688 -4.812 1.00 0.00 O ATOM 774 CB GLU A 56 12.757 0.849 -3.028 1.00 0.00 C ATOM 775 CG GLU A 56 13.532 1.379 -4.235 1.00 0.00 C ATOM 776 CD GLU A 56 15.039 1.500 -3.993 1.00 0.00 C ATOM 777 OE1 GLU A 56 15.405 2.143 -2.988 1.00 0.00 O ATOM 778 OE2 GLU A 56 15.811 1.088 -4.882 1.00 0.00 O ATOM 0 H GLU A 56 15.085 -0.446 -2.852 1.00 0.00 H new ATOM 0 HA GLU A 56 12.297 -0.946 -1.981 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.691 0.998 -3.197 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.025 1.435 -2.149 1.00 0.00 H new ATOM 0 HG2 GLU A 56 13.361 0.718 -5.084 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.137 2.357 -4.508 1.00 0.00 H new ATOM 785 N LEU A 57 11.601 -2.140 -4.037 1.00 0.00 N ATOM 786 CA LEU A 57 11.243 -2.966 -5.189 1.00 0.00 C ATOM 787 C LEU A 57 10.570 -2.120 -6.261 1.00 0.00 C ATOM 788 O LEU A 57 9.827 -1.199 -5.952 1.00 0.00 O ATOM 789 CB LEU A 57 10.260 -4.052 -4.752 1.00 0.00 C ATOM 790 CG LEU A 57 10.817 -4.998 -3.682 1.00 0.00 C ATOM 791 CD1 LEU A 57 9.693 -5.617 -2.861 1.00 0.00 C ATOM 792 CD2 LEU A 57 11.620 -6.114 -4.339 1.00 0.00 C ATOM 0 H LEU A 57 10.881 -2.087 -3.316 1.00 0.00 H new ATOM 0 HA LEU A 57 12.154 -3.411 -5.590 1.00 0.00 H new ATOM 0 HB2 LEU A 57 9.356 -3.578 -4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.968 -4.637 -5.624 1.00 0.00 H new ATOM 0 HG LEU A 57 11.459 -4.415 -3.022 1.00 0.00 H new ATOM 0 HD11 LEU A 57 10.116 -6.284 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 57 9.125 -4.828 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.032 -6.183 -3.517 1.00 0.00 H new ATOM 0 HD21 LEU A 57 12.012 -6.781 -3.571 1.00 0.00 H new ATOM 0 HD22 LEU A 57 10.976 -6.677 -5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 57 12.448 -5.683 -4.902 1.00 0.00 H new ATOM 804 N GLN A 58 10.673 -2.534 -7.518 1.00 0.00 N ATOM 805 CA GLN A 58 10.076 -1.801 -8.638 1.00 0.00 C ATOM 806 C GLN A 58 8.547 -1.756 -8.548 1.00 0.00 C ATOM 807 O GLN A 58 7.936 -0.745 -8.878 1.00 0.00 O ATOM 808 CB GLN A 58 10.503 -2.438 -9.968 1.00 0.00 C ATOM 809 CG GLN A 58 11.955 -2.111 -10.344 1.00 0.00 C ATOM 810 CD GLN A 58 12.959 -2.937 -9.550 1.00 0.00 C ATOM 811 OE1 GLN A 58 13.394 -2.594 -8.471 1.00 0.00 O ATOM 812 NE2 GLN A 58 13.320 -4.103 -10.023 1.00 0.00 N ATOM 0 H GLN A 58 11.169 -3.382 -7.793 1.00 0.00 H new ATOM 0 HA GLN A 58 10.438 -0.774 -8.588 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.384 -3.520 -9.903 1.00 0.00 H new ATOM 0 HB3 GLN A 58 9.840 -2.092 -10.761 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.101 -2.291 -11.409 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.143 -1.051 -10.171 1.00 0.00 H new ATOM 0 HE21 GLN A 58 12.969 -4.417 -10.928 1.00 0.00 H new ATOM 0 HE22 GLN A 58 13.952 -4.698 -9.487 1.00 0.00 H new ATOM 821 N ALA A 59 7.943 -2.847 -8.067 1.00 0.00 N ATOM 822 CA ALA A 59 6.497 -2.951 -7.877 1.00 0.00 C ATOM 823 C ALA A 59 6.021 -2.219 -6.611 1.00 0.00 C ATOM 824 O ALA A 59 4.905 -1.717 -6.569 1.00 0.00 O ATOM 825 CB ALA A 59 6.104 -4.435 -7.823 1.00 0.00 C ATOM 0 H ALA A 59 8.451 -3.689 -7.797 1.00 0.00 H new ATOM 0 HA ALA A 59 6.006 -2.466 -8.721 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.027 -4.521 -7.681 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.387 -4.921 -8.757 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.619 -4.918 -6.992 1.00 0.00 H new ATOM 831 N GLU A 60 6.873 -2.145 -5.588 1.00 0.00 N ATOM 832 CA GLU A 60 6.564 -1.436 -4.349 1.00 0.00 C ATOM 833 C GLU A 60 6.786 0.070 -4.461 1.00 0.00 C ATOM 834 O GLU A 60 6.037 0.844 -3.875 1.00 0.00 O ATOM 835 CB GLU A 60 7.410 -1.990 -3.204 1.00 0.00 C ATOM 836 CG GLU A 60 7.099 -3.448 -2.823 1.00 0.00 C ATOM 837 CD GLU A 60 5.629 -3.848 -2.634 1.00 0.00 C ATOM 838 OE1 GLU A 60 4.808 -2.974 -2.304 1.00 0.00 O ATOM 839 OE2 GLU A 60 5.317 -5.065 -2.739 1.00 0.00 O ATOM 0 H GLU A 60 7.797 -2.576 -5.597 1.00 0.00 H new ATOM 0 HA GLU A 60 5.505 -1.597 -4.149 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.462 -1.917 -3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.266 -1.360 -2.326 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.523 -4.092 -3.593 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.627 -3.670 -1.896 1.00 0.00 H new ATOM 846 N SER A 61 7.775 0.523 -5.238 1.00 0.00 N ATOM 847 CA SER A 61 8.035 1.949 -5.458 1.00 0.00 C ATOM 848 C SER A 61 6.811 2.680 -6.003 1.00 0.00 C ATOM 849 O SER A 61 6.613 3.853 -5.685 1.00 0.00 O ATOM 850 CB SER A 61 9.203 2.161 -6.421 1.00 0.00 C ATOM 851 OG SER A 61 10.397 1.729 -5.801 1.00 0.00 O ATOM 0 H SER A 61 8.420 -0.092 -5.734 1.00 0.00 H new ATOM 0 HA SER A 61 8.286 2.363 -4.482 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.036 1.605 -7.343 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.280 3.214 -6.693 1.00 0.00 H new ATOM 0 HG SER A 61 10.411 0.750 -5.765 1.00 0.00 H new ATOM 857 N ALA A 62 5.980 1.976 -6.786 1.00 0.00 N ATOM 858 CA ALA A 62 4.717 2.483 -7.311 1.00 0.00 C ATOM 859 C ALA A 62 3.782 2.998 -6.211 1.00 0.00 C ATOM 860 O ALA A 62 3.179 4.046 -6.411 1.00 0.00 O ATOM 861 CB ALA A 62 4.016 1.403 -8.151 1.00 0.00 C ATOM 0 H ALA A 62 6.178 1.018 -7.074 1.00 0.00 H new ATOM 0 HA ALA A 62 4.956 3.336 -7.946 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.075 1.796 -8.536 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.658 1.116 -8.984 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.818 0.530 -7.529 1.00 0.00 H new ATOM 867 N SER A 63 3.715 2.297 -5.071 1.00 0.00 N ATOM 868 CA SER A 63 2.887 2.640 -3.909 1.00 0.00 C ATOM 869 C SER A 63 3.034 4.099 -3.519 1.00 0.00 C ATOM 870 O SER A 63 2.059 4.838 -3.482 1.00 0.00 O ATOM 871 CB SER A 63 3.273 1.786 -2.698 1.00 0.00 C ATOM 872 OG SER A 63 3.206 0.436 -3.070 1.00 0.00 O ATOM 0 H SER A 63 4.256 1.444 -4.929 1.00 0.00 H new ATOM 0 HA SER A 63 1.854 2.448 -4.199 1.00 0.00 H new ATOM 0 HB2 SER A 63 4.279 2.037 -2.362 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.599 1.984 -1.864 1.00 0.00 H new ATOM 0 HG SER A 63 4.075 0.150 -3.421 1.00 0.00 H new ATOM 878 N CYS A 64 4.268 4.501 -3.213 1.00 0.00 N ATOM 879 CA CYS A 64 4.580 5.884 -2.876 1.00 0.00 C ATOM 880 C CYS A 64 4.334 6.822 -4.061 1.00 0.00 C ATOM 881 O CYS A 64 3.712 7.870 -3.910 1.00 0.00 O ATOM 882 CB CYS A 64 6.034 5.974 -2.418 1.00 0.00 C ATOM 883 SG CYS A 64 6.478 4.778 -1.140 1.00 0.00 S ATOM 0 H CYS A 64 5.075 3.877 -3.193 1.00 0.00 H new ATOM 0 HA CYS A 64 3.919 6.201 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 64 6.685 5.828 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 64 6.224 6.979 -2.042 1.00 0.00 H new ATOM 888 N GLY A 65 4.868 6.461 -5.231 1.00 0.00 N ATOM 889 CA GLY A 65 4.709 7.237 -6.452 1.00 0.00 C ATOM 890 C GLY A 65 6.027 7.806 -6.965 1.00 0.00 C ATOM 891 O GLY A 65 7.126 7.459 -6.527 1.00 0.00 O ATOM 0 H GLY A 65 5.426 5.616 -5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.266 6.607 -7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.012 8.055 -6.269 1.00 0.00 H new ATOM 895 N LYS A 66 5.938 8.699 -7.951 1.00 0.00 N ATOM 896 CA LYS A 66 7.116 9.375 -8.506 1.00 0.00 C ATOM 897 C LYS A 66 7.790 10.276 -7.473 1.00 0.00 C ATOM 898 O LYS A 66 7.129 11.044 -6.789 1.00 0.00 O ATOM 899 CB LYS A 66 6.723 10.206 -9.730 1.00 0.00 C ATOM 900 CG LYS A 66 6.753 9.364 -11.013 1.00 0.00 C ATOM 901 CD LYS A 66 6.999 10.269 -12.227 1.00 0.00 C ATOM 902 CE LYS A 66 7.391 9.430 -13.446 1.00 0.00 C ATOM 903 NZ LYS A 66 8.021 10.272 -14.494 1.00 0.00 N ATOM 0 H LYS A 66 5.057 8.974 -8.386 1.00 0.00 H new ATOM 0 HA LYS A 66 7.827 8.602 -8.799 1.00 0.00 H new ATOM 0 HB2 LYS A 66 5.724 10.617 -9.587 1.00 0.00 H new ATOM 0 HB3 LYS A 66 7.404 11.051 -9.832 1.00 0.00 H new ATOM 0 HG2 LYS A 66 7.538 8.611 -10.945 1.00 0.00 H new ATOM 0 HG3 LYS A 66 5.809 8.832 -11.131 1.00 0.00 H new ATOM 0 HD2 LYS A 66 6.100 10.845 -12.448 1.00 0.00 H new ATOM 0 HD3 LYS A 66 7.789 10.985 -12.001 1.00 0.00 H new ATOM 0 HE2 LYS A 66 8.082 8.643 -13.143 1.00 0.00 H new ATOM 0 HE3 LYS A 66 6.507 8.939 -13.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.277 9.679 -15.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 7.351 11.007 -14.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.877 10.721 -14.110 1.00 0.00 H new ATOM 917 N GLY A 67 9.122 10.224 -7.426 1.00 0.00 N ATOM 918 CA GLY A 67 9.910 11.005 -6.468 1.00 0.00 C ATOM 919 C GLY A 67 10.023 10.348 -5.088 1.00 0.00 C ATOM 920 O GLY A 67 10.585 10.950 -4.181 1.00 0.00 O ATOM 0 H GLY A 67 9.684 9.642 -8.047 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.911 11.157 -6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 67 9.458 11.991 -6.356 1.00 0.00 H new ATOM 924 N GLN A 68 9.513 9.125 -4.919 1.00 0.00 N ATOM 925 CA GLN A 68 9.584 8.359 -3.680 1.00 0.00 C ATOM 926 C GLN A 68 9.937 6.893 -3.961 1.00 0.00 C ATOM 927 O GLN A 68 9.830 6.424 -5.096 1.00 0.00 O ATOM 928 CB GLN A 68 8.252 8.474 -2.936 1.00 0.00 C ATOM 929 CG GLN A 68 8.015 9.880 -2.370 1.00 0.00 C ATOM 930 CD GLN A 68 7.155 9.815 -1.116 1.00 0.00 C ATOM 931 OE1 GLN A 68 5.971 9.544 -1.135 1.00 0.00 O ATOM 932 NE2 GLN A 68 7.745 10.005 0.044 1.00 0.00 N ATOM 0 H GLN A 68 9.026 8.629 -5.665 1.00 0.00 H new ATOM 0 HA GLN A 68 10.376 8.767 -3.052 1.00 0.00 H new ATOM 0 HB2 GLN A 68 7.438 8.216 -3.613 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.231 7.750 -2.122 1.00 0.00 H new ATOM 0 HG2 GLN A 68 8.971 10.350 -2.138 1.00 0.00 H new ATOM 0 HG3 GLN A 68 7.527 10.502 -3.120 1.00 0.00 H new ATOM 0 HE21 GLN A 68 8.738 10.233 0.080 1.00 0.00 H new ATOM 0 HE22 GLN A 68 7.209 9.924 0.908 1.00 0.00 H new ATOM 941 N LYS A 69 10.410 6.182 -2.932 1.00 0.00 N ATOM 942 CA LYS A 69 10.822 4.776 -3.006 1.00 0.00 C ATOM 943 C LYS A 69 10.344 4.009 -1.775 1.00 0.00 C ATOM 944 O LYS A 69 10.646 4.377 -0.642 1.00 0.00 O ATOM 945 CB LYS A 69 12.349 4.696 -3.151 1.00 0.00 C ATOM 946 CG LYS A 69 12.799 4.898 -4.609 1.00 0.00 C ATOM 947 CD LYS A 69 14.335 4.868 -4.715 1.00 0.00 C ATOM 948 CE LYS A 69 14.837 5.489 -6.014 1.00 0.00 C ATOM 949 NZ LYS A 69 16.138 4.892 -6.409 1.00 0.00 N ATOM 0 H LYS A 69 10.520 6.579 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 69 10.363 4.313 -3.880 1.00 0.00 H new ATOM 0 HB2 LYS A 69 12.814 5.453 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 69 12.697 3.726 -2.795 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.371 4.118 -5.238 1.00 0.00 H new ATOM 0 HG3 LYS A 69 12.423 5.850 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 69 14.766 5.403 -3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 69 14.682 3.837 -4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 69 14.104 5.333 -6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 69 14.948 6.566 -5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 16.465 5.327 -7.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 16.840 5.063 -5.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 16.022 3.868 -6.548 1.00 0.00 H new ATOM 963 N CYS A 70 9.552 2.964 -1.981 1.00 0.00 N ATOM 964 CA CYS A 70 9.054 2.143 -0.881 1.00 0.00 C ATOM 965 C CYS A 70 10.164 1.250 -0.314 1.00 0.00 C ATOM 966 O CYS A 70 10.573 0.285 -0.956 1.00 0.00 O ATOM 967 CB CYS A 70 7.866 1.307 -1.345 1.00 0.00 C ATOM 968 SG CYS A 70 6.692 1.016 0.010 1.00 0.00 S ATOM 0 H CYS A 70 9.239 2.663 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 70 8.721 2.804 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.359 1.816 -2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.220 0.352 -1.733 1.00 0.00 H new ATOM 0 HG CYS A 70 5.695 0.304 -0.425 1.00 0.00 H new ATOM 973 N CYS A 71 10.671 1.567 0.871 1.00 0.00 N ATOM 974 CA CYS A 71 11.687 0.758 1.537 1.00 0.00 C ATOM 975 C CYS A 71 11.036 -0.282 2.449 1.00 0.00 C ATOM 976 O CYS A 71 9.963 -0.062 3.008 1.00 0.00 O ATOM 977 CB CYS A 71 12.579 1.716 2.315 1.00 0.00 C ATOM 978 SG CYS A 71 13.518 1.084 3.711 1.00 0.00 S ATOM 0 H CYS A 71 10.390 2.393 1.399 1.00 0.00 H new ATOM 0 HA CYS A 71 12.282 0.200 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 71 13.288 2.152 1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 71 11.951 2.529 2.680 1.00 0.00 H new ATOM 983 N VAL A 72 11.725 -1.400 2.648 1.00 0.00 N ATOM 984 CA VAL A 72 11.305 -2.476 3.545 1.00 0.00 C ATOM 985 C VAL A 72 12.423 -2.830 4.518 1.00 0.00 C ATOM 986 O VAL A 72 13.608 -2.832 4.166 1.00 0.00 O ATOM 987 CB VAL A 72 10.828 -3.685 2.723 1.00 0.00 C ATOM 988 CG1 VAL A 72 11.983 -4.386 1.995 1.00 0.00 C ATOM 989 CG2 VAL A 72 10.059 -4.688 3.584 1.00 0.00 C ATOM 0 H VAL A 72 12.612 -1.590 2.181 1.00 0.00 H new ATOM 0 HA VAL A 72 10.462 -2.141 4.149 1.00 0.00 H new ATOM 0 HB VAL A 72 10.149 -3.289 1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 72 11.596 -5.233 1.429 1.00 0.00 H new ATOM 0 HG12 VAL A 72 12.464 -3.684 1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 72 12.711 -4.740 2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.739 -5.527 2.967 1.00 0.00 H new ATOM 0 HG22 VAL A 72 10.704 -5.051 4.384 1.00 0.00 H new ATOM 0 HG23 VAL A 72 9.185 -4.201 4.016 1.00 0.00 H new ATOM 999 N TRP A 73 12.038 -3.195 5.738 1.00 0.00 N ATOM 1000 CA TRP A 73 12.962 -3.666 6.765 1.00 0.00 C ATOM 1001 C TRP A 73 12.719 -5.137 7.106 1.00 0.00 C ATOM 1002 O TRP A 73 11.830 -5.780 6.568 1.00 0.00 O ATOM 1003 CB TRP A 73 12.842 -2.766 7.997 1.00 0.00 C ATOM 1004 CG TRP A 73 12.862 -1.300 7.706 1.00 0.00 C ATOM 1005 CD1 TRP A 73 11.805 -0.461 7.801 1.00 0.00 C ATOM 1006 CD2 TRP A 73 13.971 -0.506 7.193 1.00 0.00 C ATOM 1007 NE1 TRP A 73 12.194 0.805 7.405 1.00 0.00 N ATOM 1008 CE2 TRP A 73 13.527 0.840 7.045 1.00 0.00 C ATOM 1009 CE3 TRP A 73 15.302 -0.798 6.822 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 14.373 1.858 6.576 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 16.154 0.211 6.334 1.00 0.00 C ATOM 1012 CH2 TRP A 73 15.694 1.534 6.209 1.00 0.00 C ATOM 0 H TRP A 73 11.065 -3.172 6.044 1.00 0.00 H new ATOM 0 HA TRP A 73 13.982 -3.606 6.385 1.00 0.00 H new ATOM 0 HB2 TRP A 73 11.914 -3.007 8.516 1.00 0.00 H new ATOM 0 HB3 TRP A 73 13.659 -2.998 8.680 1.00 0.00 H new ATOM 0 HD1 TRP A 73 10.815 -0.736 8.133 1.00 0.00 H new ATOM 0 HE1 TRP A 73 11.573 1.614 7.382 1.00 0.00 H new ATOM 0 HE3 TRP A 73 15.671 -1.809 6.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 14.016 2.874 6.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 17.168 -0.033 6.054 1.00 0.00 H new ATOM 0 HH2 TRP A 73 16.353 2.302 5.832 1.00 0.00 H new