USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 396 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 46 MET CE :methyl -124:sc= -1.36 (180deg=-0.379) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -116:sc= -1.57 (180deg=-2.76!) USER MOD Set 2.1: A 36 CYS SG : rot -136:sc= -0.844! USER MOD Set 2.2: A 39 CYS SG : rot -44:sc= -3.49! USER MOD Set 2.3: A 44 HIS :FLIP no HE2:sc= -4.24 F(o=-11,f=-8.7) USER MOD Set 2.4: A 49 CYS SG : rot 180:sc= -0.13 USER MOD Set 3.1: A 15 CYS SG : rot 130:sc= -0.612! USER MOD Set 3.2: A 17 ASN :FLIP amide:sc= -0.389 F(o=-12,f=-10) USER MOD Set 3.3: A 18 CYS SG : rot -75:sc= -2.02 USER MOD Set 3.4: A 23 HIS : no HD1:sc= -3.65! C(o=-10!,f=-15!) USER MOD Set 3.5: A 28 CYS SG : rot 102:sc= -3.55! USER MOD Set 3.6: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc=-0.00929 X(o=-0.0093,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.207 K(o=-0.21,f=-1.2) USER MOD Single : A 8 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.17) USER MOD Single : A 9 GLN : amide:sc= -4.34! C(o=-4.3!,f=-6.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.774 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -4.76! C(o=-6.9!,f=-4.8!) USER MOD Single : A 33 LYS NZ :NH3+ -149:sc= 0.636 (180deg=0.152) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -4.75! C(o=-4.8!,f=-10!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.00963 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 -31.625 10.523 9.440 1.00 0.00 N ATOM 19 CA GLN A 2 -31.302 9.663 8.315 1.00 0.00 C ATOM 20 C GLN A 2 -32.544 8.892 7.862 1.00 0.00 C ATOM 21 O GLN A 2 -33.588 8.956 8.510 1.00 0.00 O ATOM 22 CB GLN A 2 -30.161 8.707 8.664 1.00 0.00 C ATOM 23 CG GLN A 2 -29.106 8.682 7.555 1.00 0.00 C ATOM 24 CD GLN A 2 -27.901 7.832 7.963 1.00 0.00 C ATOM 25 OE1 GLN A 2 -28.022 6.676 8.335 1.00 0.00 O ATOM 26 NE2 GLN A 2 -26.736 8.467 7.872 1.00 0.00 N ATOM 0 HA GLN A 2 -30.966 10.290 7.489 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -29.700 9.014 9.603 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -30.557 7.703 8.816 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -29.544 8.283 6.640 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -28.780 9.699 7.335 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -26.707 9.435 7.553 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -25.872 7.986 8.121 1.00 0.00 H new ATOM 35 N LYS A 3 -32.390 8.182 6.754 1.00 0.00 N ATOM 36 CA LYS A 3 -33.485 7.399 6.208 1.00 0.00 C ATOM 37 C LYS A 3 -33.968 6.402 7.263 1.00 0.00 C ATOM 38 O LYS A 3 -35.166 6.137 7.371 1.00 0.00 O ATOM 39 CB LYS A 3 -33.072 6.746 4.888 1.00 0.00 C ATOM 40 CG LYS A 3 -32.721 7.804 3.840 1.00 0.00 C ATOM 41 CD LYS A 3 -33.968 8.573 3.399 1.00 0.00 C ATOM 42 CE LYS A 3 -33.935 10.013 3.914 1.00 0.00 C ATOM 43 NZ LYS A 3 -33.284 10.902 2.926 1.00 0.00 N ATOM 0 H LYS A 3 -31.523 8.133 6.219 1.00 0.00 H new ATOM 0 HA LYS A 3 -34.330 8.043 5.966 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -32.214 6.094 5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -33.883 6.118 4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -31.987 8.498 4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -32.259 7.326 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -34.033 8.574 2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -34.860 8.070 3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -34.950 10.359 4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -33.396 10.055 4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -33.270 11.876 3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -32.309 10.581 2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -33.815 10.875 2.032 1.00 0.00 H new ATOM 57 N GLY A 4 -33.014 5.875 8.015 1.00 0.00 N ATOM 58 CA GLY A 4 -33.327 4.912 9.057 1.00 0.00 C ATOM 59 C GLY A 4 -34.285 5.512 10.088 1.00 0.00 C ATOM 60 O GLY A 4 -34.927 4.783 10.843 1.00 0.00 O ATOM 0 H GLY A 4 -32.023 6.097 7.924 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -33.775 4.023 8.613 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -32.409 4.593 9.551 1.00 0.00 H new ATOM 64 N ASN A 5 -34.352 6.836 10.086 1.00 0.00 N ATOM 65 CA ASN A 5 -35.222 7.542 11.011 1.00 0.00 C ATOM 66 C ASN A 5 -36.664 7.071 10.812 1.00 0.00 C ATOM 67 O ASN A 5 -37.424 6.966 11.772 1.00 0.00 O ATOM 68 CB ASN A 5 -35.178 9.051 10.764 1.00 0.00 C ATOM 69 CG ASN A 5 -36.179 9.782 11.661 1.00 0.00 C ATOM 70 OD1 ASN A 5 -37.376 9.787 11.426 1.00 0.00 O ATOM 71 ND2 ASN A 5 -35.623 10.399 12.701 1.00 0.00 N ATOM 0 H ASN A 5 -33.818 7.438 9.459 1.00 0.00 H new ATOM 0 HA ASN A 5 -34.878 7.332 12.024 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -34.172 9.425 10.955 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -35.402 9.259 9.718 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -36.206 10.916 13.359 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -34.613 10.355 12.840 1.00 0.00 H new ATOM 78 N PHE A 6 -36.995 6.801 9.558 1.00 0.00 N ATOM 79 CA PHE A 6 -38.332 6.343 9.219 1.00 0.00 C ATOM 80 C PHE A 6 -38.656 5.025 9.926 1.00 0.00 C ATOM 81 O PHE A 6 -39.812 4.607 9.968 1.00 0.00 O ATOM 82 CB PHE A 6 -38.357 6.116 7.706 1.00 0.00 C ATOM 83 CG PHE A 6 -39.678 5.545 7.186 1.00 0.00 C ATOM 84 CD1 PHE A 6 -40.820 5.707 7.906 1.00 0.00 C ATOM 85 CD2 PHE A 6 -39.710 4.876 6.002 1.00 0.00 C ATOM 86 CE1 PHE A 6 -42.046 5.178 7.422 1.00 0.00 C ATOM 87 CE2 PHE A 6 -40.935 4.347 5.518 1.00 0.00 C ATOM 88 CZ PHE A 6 -42.078 4.509 6.238 1.00 0.00 C ATOM 0 H PHE A 6 -36.361 6.891 8.764 1.00 0.00 H new ATOM 0 HA PHE A 6 -39.069 7.083 9.532 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -38.159 7.063 7.203 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -37.548 5.437 7.437 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -40.795 6.238 8.846 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -38.803 4.747 5.430 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -42.953 5.307 7.994 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -40.960 3.816 4.578 1.00 0.00 H new ATOM 0 HZ PHE A 6 -43.010 4.107 5.870 1.00 0.00 H new ATOM 98 N ARG A 7 -37.614 4.409 10.465 1.00 0.00 N ATOM 99 CA ARG A 7 -37.774 3.147 11.168 1.00 0.00 C ATOM 100 C ARG A 7 -38.693 3.326 12.378 1.00 0.00 C ATOM 101 O ARG A 7 -39.152 2.346 12.964 1.00 0.00 O ATOM 102 CB ARG A 7 -36.423 2.605 11.639 1.00 0.00 C ATOM 103 CG ARG A 7 -36.537 1.136 12.056 1.00 0.00 C ATOM 104 CD ARG A 7 -36.164 0.208 10.899 1.00 0.00 C ATOM 105 NE ARG A 7 -34.905 -0.508 11.210 1.00 0.00 N ATOM 106 CZ ARG A 7 -34.378 -1.469 10.440 1.00 0.00 C ATOM 107 NH1 ARG A 7 -34.996 -1.837 9.309 1.00 0.00 N ATOM 108 NH2 ARG A 7 -33.233 -2.064 10.800 1.00 0.00 N ATOM 0 H ARG A 7 -36.657 4.760 10.429 1.00 0.00 H new ATOM 0 HA ARG A 7 -38.217 2.434 10.473 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -35.689 2.704 10.840 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -36.062 3.198 12.479 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -35.883 0.944 12.907 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -37.555 0.925 12.383 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -36.966 -0.509 10.724 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -36.047 0.785 9.982 1.00 0.00 H new ATOM 0 HE ARG A 7 -34.408 -0.253 12.064 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -35.868 -1.385 9.034 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -34.594 -2.569 8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -32.762 -1.785 11.661 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -32.832 -2.796 10.213 1.00 0.00 H new ATOM 122 N ASN A 8 -38.935 4.584 12.717 1.00 0.00 N ATOM 123 CA ASN A 8 -39.792 4.904 13.846 1.00 0.00 C ATOM 124 C ASN A 8 -41.194 4.349 13.591 1.00 0.00 C ATOM 125 O ASN A 8 -42.008 4.262 14.509 1.00 0.00 O ATOM 126 CB ASN A 8 -39.909 6.417 14.037 1.00 0.00 C ATOM 127 CG ASN A 8 -40.376 6.757 15.454 1.00 0.00 C ATOM 128 OD1 ASN A 8 -39.592 7.066 16.337 1.00 0.00 O ATOM 129 ND2 ASN A 8 -41.693 6.683 15.621 1.00 0.00 N ATOM 0 H ASN A 8 -38.552 5.394 12.229 1.00 0.00 H new ATOM 0 HA ASN A 8 -39.352 4.461 14.739 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -38.944 6.887 13.846 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -40.612 6.825 13.311 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -42.104 6.891 16.531 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -42.292 6.418 14.839 1.00 0.00 H new ATOM 136 N GLN A 9 -41.434 3.990 12.338 1.00 0.00 N ATOM 137 CA GLN A 9 -42.724 3.446 11.950 1.00 0.00 C ATOM 138 C GLN A 9 -43.067 2.226 12.809 1.00 0.00 C ATOM 139 O GLN A 9 -44.240 1.922 13.021 1.00 0.00 O ATOM 140 CB GLN A 9 -42.745 3.091 10.462 1.00 0.00 C ATOM 141 CG GLN A 9 -44.115 2.551 10.045 1.00 0.00 C ATOM 142 CD GLN A 9 -44.627 3.264 8.792 1.00 0.00 C ATOM 143 OE1 GLN A 9 -43.950 3.361 7.782 1.00 0.00 O ATOM 144 NE2 GLN A 9 -45.857 3.755 8.913 1.00 0.00 N ATOM 0 H GLN A 9 -40.757 4.065 11.579 1.00 0.00 H new ATOM 0 HA GLN A 9 -43.483 4.210 12.119 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -42.503 3.974 9.871 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -41.977 2.346 10.251 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -44.045 1.480 9.855 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -44.826 2.685 10.860 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -46.369 3.638 9.788 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -46.288 4.248 8.131 1.00 0.00 H new ATOM 153 N ARG A 10 -42.022 1.562 13.279 1.00 0.00 N ATOM 154 CA ARG A 10 -42.197 0.383 14.110 1.00 0.00 C ATOM 155 C ARG A 10 -43.072 0.712 15.321 1.00 0.00 C ATOM 156 O ARG A 10 -43.717 -0.172 15.884 1.00 0.00 O ATOM 157 CB ARG A 10 -40.849 -0.155 14.594 1.00 0.00 C ATOM 158 CG ARG A 10 -40.462 -1.427 13.837 1.00 0.00 C ATOM 159 CD ARG A 10 -39.917 -2.490 14.793 1.00 0.00 C ATOM 160 NE ARG A 10 -41.024 -3.089 15.570 1.00 0.00 N ATOM 161 CZ ARG A 10 -41.806 -4.080 15.120 1.00 0.00 C ATOM 162 NH1 ARG A 10 -41.607 -4.590 13.897 1.00 0.00 N ATOM 163 NH2 ARG A 10 -42.789 -4.563 15.895 1.00 0.00 N ATOM 0 H ARG A 10 -41.051 1.818 13.100 1.00 0.00 H new ATOM 0 HA ARG A 10 -42.683 -0.381 13.503 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -40.079 0.604 14.454 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -40.900 -0.365 15.662 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -41.331 -1.819 13.309 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -39.711 -1.191 13.083 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -39.397 -3.265 14.230 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -39.188 -2.043 15.469 1.00 0.00 H new ATOM 0 HE ARG A 10 -41.203 -2.725 16.506 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -40.860 -4.224 13.307 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -42.203 -5.344 13.556 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -42.941 -4.176 16.826 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -43.384 -5.317 15.553 1.00 0.00 H new ATOM 177 N LYS A 11 -43.067 1.986 15.685 1.00 0.00 N ATOM 178 CA LYS A 11 -43.852 2.442 16.820 1.00 0.00 C ATOM 179 C LYS A 11 -44.677 3.662 16.405 1.00 0.00 C ATOM 180 O LYS A 11 -44.798 4.622 17.164 1.00 0.00 O ATOM 181 CB LYS A 11 -42.950 2.693 18.030 1.00 0.00 C ATOM 182 CG LYS A 11 -43.349 1.798 19.205 1.00 0.00 C ATOM 183 CD LYS A 11 -42.312 1.875 20.329 1.00 0.00 C ATOM 184 CE LYS A 11 -42.991 1.907 21.699 1.00 0.00 C ATOM 185 NZ LYS A 11 -42.341 0.948 22.621 1.00 0.00 N ATOM 0 H LYS A 11 -42.532 2.716 15.215 1.00 0.00 H new ATOM 0 HA LYS A 11 -44.556 1.670 17.131 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -41.911 2.503 17.760 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -43.016 3.740 18.327 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -44.325 2.102 19.584 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -43.446 0.767 18.865 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -41.643 1.017 20.271 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -41.698 2.767 20.202 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -42.938 2.913 22.115 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -44.048 1.661 21.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -42.814 0.982 23.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -42.414 -0.013 22.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -41.339 1.201 22.735 1.00 0.00 H new ATOM 199 N THR A 12 -45.225 3.584 15.200 1.00 0.00 N ATOM 200 CA THR A 12 -46.035 4.670 14.675 1.00 0.00 C ATOM 201 C THR A 12 -45.143 5.768 14.094 1.00 0.00 C ATOM 202 O THR A 12 -44.279 6.304 14.787 1.00 0.00 O ATOM 203 CB THR A 12 -46.951 5.162 15.798 1.00 0.00 C ATOM 204 OG1 THR A 12 -47.344 3.969 16.473 1.00 0.00 O ATOM 205 CG2 THR A 12 -48.265 5.742 15.270 1.00 0.00 C ATOM 0 H THR A 12 -45.124 2.786 14.573 1.00 0.00 H new ATOM 0 HA THR A 12 -46.661 4.333 13.849 1.00 0.00 H new ATOM 0 HB THR A 12 -46.431 5.918 16.386 1.00 0.00 H new ATOM 0 HG1 THR A 12 -47.939 4.196 17.218 1.00 0.00 H new ATOM 0 HG21 THR A 12 -48.878 6.076 16.107 1.00 0.00 H new ATOM 0 HG22 THR A 12 -48.053 6.587 14.616 1.00 0.00 H new ATOM 0 HG23 THR A 12 -48.802 4.976 14.710 1.00 0.00 H new ATOM 213 N VAL A 13 -45.383 6.071 12.827 1.00 0.00 N ATOM 214 CA VAL A 13 -44.613 7.097 12.144 1.00 0.00 C ATOM 215 C VAL A 13 -45.306 8.450 12.317 1.00 0.00 C ATOM 216 O VAL A 13 -46.306 8.553 13.024 1.00 0.00 O ATOM 217 CB VAL A 13 -44.413 6.711 10.677 1.00 0.00 C ATOM 218 CG1 VAL A 13 -45.648 7.061 9.844 1.00 0.00 C ATOM 219 CG2 VAL A 13 -43.159 7.373 10.102 1.00 0.00 C ATOM 0 H VAL A 13 -46.100 5.624 12.255 1.00 0.00 H new ATOM 0 HA VAL A 13 -43.619 7.183 12.582 1.00 0.00 H new ATOM 0 HB VAL A 13 -44.273 5.631 10.631 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -45.479 6.776 8.806 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -46.513 6.523 10.232 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -45.833 8.134 9.901 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -43.040 7.082 9.058 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -43.257 8.457 10.168 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -42.285 7.052 10.670 1.00 0.00 H new ATOM 229 N LYS A 14 -44.746 9.454 11.658 1.00 0.00 N ATOM 230 CA LYS A 14 -45.297 10.796 11.730 1.00 0.00 C ATOM 231 C LYS A 14 -45.524 11.326 10.313 1.00 0.00 C ATOM 232 O LYS A 14 -44.572 11.526 9.561 1.00 0.00 O ATOM 233 CB LYS A 14 -44.406 11.697 12.588 1.00 0.00 C ATOM 234 CG LYS A 14 -45.159 12.952 13.032 1.00 0.00 C ATOM 235 CD LYS A 14 -44.554 13.530 14.312 1.00 0.00 C ATOM 236 CE LYS A 14 -43.728 14.783 14.011 1.00 0.00 C ATOM 237 NZ LYS A 14 -44.615 15.944 13.776 1.00 0.00 N ATOM 0 H LYS A 14 -43.916 9.365 11.072 1.00 0.00 H new ATOM 0 HA LYS A 14 -46.268 10.783 12.226 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -44.062 11.146 13.464 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -43.519 11.982 12.022 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -45.126 13.700 12.240 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -46.209 12.711 13.198 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -45.349 13.775 15.016 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -43.924 12.781 14.791 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -43.058 14.993 14.844 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -43.103 14.612 13.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -44.039 16.786 13.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -45.237 15.747 12.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -45.193 16.116 14.623 1.00 0.00 H new ATOM 251 N CYS A 15 -46.792 11.540 9.991 1.00 0.00 N ATOM 252 CA CYS A 15 -47.156 12.043 8.677 1.00 0.00 C ATOM 253 C CYS A 15 -46.887 13.548 8.648 1.00 0.00 C ATOM 254 O CYS A 15 -47.553 14.314 9.344 1.00 0.00 O ATOM 255 CB CYS A 15 -48.609 11.715 8.330 1.00 0.00 C ATOM 256 SG CYS A 15 -48.928 12.081 6.565 1.00 0.00 S ATOM 0 H CYS A 15 -47.580 11.374 10.617 1.00 0.00 H new ATOM 0 HA CYS A 15 -46.550 11.553 7.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -48.812 10.664 8.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -49.282 12.298 8.958 1.00 0.00 H new ATOM 0 HG CYS A 15 -49.502 11.057 6.006 1.00 0.00 H new ATOM 261 N PHE A 16 -45.911 13.928 7.837 1.00 0.00 N ATOM 262 CA PHE A 16 -45.546 15.328 7.709 1.00 0.00 C ATOM 263 C PHE A 16 -46.473 16.048 6.726 1.00 0.00 C ATOM 264 O PHE A 16 -46.230 17.200 6.369 1.00 0.00 O ATOM 265 CB PHE A 16 -44.116 15.370 7.168 1.00 0.00 C ATOM 266 CG PHE A 16 -44.028 15.623 5.661 1.00 0.00 C ATOM 267 CD1 PHE A 16 -44.142 14.585 4.789 1.00 0.00 C ATOM 268 CD2 PHE A 16 -43.836 16.886 5.194 1.00 0.00 C ATOM 269 CE1 PHE A 16 -44.060 14.821 3.392 1.00 0.00 C ATOM 270 CE2 PHE A 16 -43.755 17.121 3.796 1.00 0.00 C ATOM 271 CZ PHE A 16 -43.868 16.084 2.925 1.00 0.00 C ATOM 0 H PHE A 16 -45.361 13.290 7.262 1.00 0.00 H new ATOM 0 HA PHE A 16 -45.629 15.825 8.676 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -43.564 16.151 7.690 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -43.624 14.425 7.397 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -44.295 13.582 5.160 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -43.745 17.710 5.886 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -44.150 13.997 2.699 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -43.604 18.124 3.425 1.00 0.00 H new ATOM 0 HZ PHE A 16 -43.805 16.263 1.862 1.00 0.00 H new ATOM 281 N ASN A 17 -47.514 15.339 6.317 1.00 0.00 N ATOM 282 CA ASN A 17 -48.478 15.896 5.382 1.00 0.00 C ATOM 283 C ASN A 17 -49.755 16.271 6.136 1.00 0.00 C ATOM 284 O ASN A 17 -50.183 17.423 6.105 1.00 0.00 O ATOM 285 CB ASN A 17 -48.848 14.877 4.302 1.00 0.00 C ATOM 286 CG ASN A 17 -50.193 15.224 3.660 1.00 0.00 C ATOM 287 OD1 ASN A 17 -51.016 14.188 3.532 1.00 0.00 O flip ATOM 288 ND2 ASN A 17 -50.465 16.359 3.303 1.00 0.00 N flip ATOM 0 H ASN A 17 -47.712 14.384 6.615 1.00 0.00 H new ATOM 0 HA ASN A 17 -48.028 16.771 4.914 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -48.071 14.853 3.538 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -48.896 13.880 4.739 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -49.787 17.110 3.430 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -51.371 16.556 2.877 1.00 0.00 H new ATOM 295 N CYS A 18 -50.328 15.276 6.798 1.00 0.00 N ATOM 296 CA CYS A 18 -51.548 15.487 7.558 1.00 0.00 C ATOM 297 C CYS A 18 -51.162 15.815 9.002 1.00 0.00 C ATOM 298 O CYS A 18 -51.845 16.590 9.670 1.00 0.00 O ATOM 299 CB CYS A 18 -52.481 14.277 7.478 1.00 0.00 C ATOM 300 SG CYS A 18 -51.753 12.862 8.382 1.00 0.00 S ATOM 0 H CYS A 18 -49.969 14.321 6.824 1.00 0.00 H new ATOM 0 HA CYS A 18 -52.105 16.321 7.132 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -53.453 14.529 7.902 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -52.649 14.005 6.436 1.00 0.00 H new ATOM 0 HG CYS A 18 -50.782 12.354 7.683 1.00 0.00 H new ATOM 305 N GLY A 19 -50.069 15.207 9.442 1.00 0.00 N ATOM 306 CA GLY A 19 -49.585 15.425 10.795 1.00 0.00 C ATOM 307 C GLY A 19 -49.806 14.185 11.662 1.00 0.00 C ATOM 308 O GLY A 19 -48.971 13.854 12.503 1.00 0.00 O ATOM 0 H GLY A 19 -49.506 14.564 8.886 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -48.523 15.671 10.770 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -50.100 16.278 11.236 1.00 0.00 H new ATOM 312 N LYS A 20 -50.935 13.531 11.429 1.00 0.00 N ATOM 313 CA LYS A 20 -51.276 12.335 12.179 1.00 0.00 C ATOM 314 C LYS A 20 -50.062 11.405 12.229 1.00 0.00 C ATOM 315 O LYS A 20 -49.057 11.655 11.563 1.00 0.00 O ATOM 316 CB LYS A 20 -52.530 11.677 11.599 1.00 0.00 C ATOM 317 CG LYS A 20 -53.694 11.748 12.588 1.00 0.00 C ATOM 318 CD LYS A 20 -54.684 10.606 12.353 1.00 0.00 C ATOM 319 CE LYS A 20 -54.739 9.670 13.562 1.00 0.00 C ATOM 320 NZ LYS A 20 -56.140 9.302 13.870 1.00 0.00 N ATOM 0 H LYS A 20 -51.625 13.808 10.731 1.00 0.00 H new ATOM 0 HA LYS A 20 -51.525 12.591 13.209 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -52.808 12.173 10.669 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -52.319 10.636 11.355 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -53.313 11.699 13.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -54.206 12.705 12.485 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -55.676 11.014 12.159 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -54.392 10.044 11.466 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -54.157 8.771 13.360 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -54.286 10.156 14.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -56.159 8.667 14.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -56.686 10.161 14.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -56.560 8.819 13.050 1.00 0.00 H new ATOM 334 N GLU A 21 -50.194 10.352 13.022 1.00 0.00 N ATOM 335 CA GLU A 21 -49.119 9.385 13.166 1.00 0.00 C ATOM 336 C GLU A 21 -49.599 7.993 12.749 1.00 0.00 C ATOM 337 O GLU A 21 -50.801 7.737 12.696 1.00 0.00 O ATOM 338 CB GLU A 21 -48.581 9.373 14.598 1.00 0.00 C ATOM 339 CG GLU A 21 -49.677 8.988 15.593 1.00 0.00 C ATOM 340 CD GLU A 21 -49.804 10.037 16.701 1.00 0.00 C ATOM 341 OE1 GLU A 21 -49.769 11.236 16.354 1.00 0.00 O ATOM 342 OE2 GLU A 21 -49.933 9.613 17.871 1.00 0.00 O ATOM 0 H GLU A 21 -51.029 10.147 13.571 1.00 0.00 H new ATOM 0 HA GLU A 21 -48.301 9.679 12.508 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -47.753 8.668 14.673 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -48.186 10.357 14.850 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -50.629 8.888 15.071 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -49.450 8.016 16.031 1.00 0.00 H new ATOM 349 N GLY A 22 -48.635 7.130 12.464 1.00 0.00 N ATOM 350 CA GLY A 22 -48.944 5.771 12.055 1.00 0.00 C ATOM 351 C GLY A 22 -48.537 5.532 10.599 1.00 0.00 C ATOM 352 O GLY A 22 -48.161 4.420 10.231 1.00 0.00 O ATOM 0 H GLY A 22 -47.639 7.346 12.508 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -48.424 5.065 12.703 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -50.012 5.585 12.173 1.00 0.00 H new ATOM 356 N HIS A 23 -48.627 6.593 9.811 1.00 0.00 N ATOM 357 CA HIS A 23 -48.273 6.512 8.404 1.00 0.00 C ATOM 358 C HIS A 23 -47.581 7.807 7.973 1.00 0.00 C ATOM 359 O HIS A 23 -47.490 8.754 8.752 1.00 0.00 O ATOM 360 CB HIS A 23 -49.501 6.185 7.553 1.00 0.00 C ATOM 361 CG HIS A 23 -50.475 7.331 7.412 1.00 0.00 C ATOM 362 ND1 HIS A 23 -51.700 7.356 8.054 1.00 0.00 N ATOM 363 CD2 HIS A 23 -50.389 8.489 6.699 1.00 0.00 C ATOM 364 CE1 HIS A 23 -52.316 8.484 7.733 1.00 0.00 C ATOM 365 NE2 HIS A 23 -51.502 9.186 6.893 1.00 0.00 N ATOM 0 H HIS A 23 -48.940 7.513 10.120 1.00 0.00 H new ATOM 0 HA HIS A 23 -47.568 5.695 8.250 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -49.171 5.878 6.560 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -50.019 5.334 7.994 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -49.556 8.789 6.081 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -53.292 8.794 8.076 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -51.713 10.095 6.482 1.00 0.00 H new ATOM 373 N ILE A 24 -47.112 7.805 6.735 1.00 0.00 N ATOM 374 CA ILE A 24 -46.430 8.968 6.191 1.00 0.00 C ATOM 375 C ILE A 24 -47.215 9.497 4.989 1.00 0.00 C ATOM 376 O ILE A 24 -48.078 8.804 4.453 1.00 0.00 O ATOM 377 CB ILE A 24 -44.971 8.636 5.875 1.00 0.00 C ATOM 378 CG1 ILE A 24 -44.861 7.308 5.121 1.00 0.00 C ATOM 379 CG2 ILE A 24 -44.119 8.644 7.147 1.00 0.00 C ATOM 380 CD1 ILE A 24 -43.398 6.933 4.883 1.00 0.00 C ATOM 0 H ILE A 24 -47.190 7.017 6.092 1.00 0.00 H new ATOM 0 HA ILE A 24 -46.396 9.769 6.929 1.00 0.00 H new ATOM 0 HB ILE A 24 -44.579 9.413 5.219 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -45.354 6.520 5.691 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -45.381 7.384 4.166 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -43.086 8.405 6.894 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -44.161 9.631 7.607 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -44.503 7.901 7.847 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -43.348 5.986 4.346 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -42.914 7.711 4.293 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -42.887 6.834 5.841 1.00 0.00 H new ATOM 392 N ALA A 25 -46.886 10.720 4.601 1.00 0.00 N ATOM 393 CA ALA A 25 -47.549 11.350 3.471 1.00 0.00 C ATOM 394 C ALA A 25 -47.454 10.431 2.252 1.00 0.00 C ATOM 395 O ALA A 25 -48.406 10.318 1.480 1.00 0.00 O ATOM 396 CB ALA A 25 -46.927 12.724 3.215 1.00 0.00 C ATOM 0 H ALA A 25 -46.169 11.292 5.048 1.00 0.00 H new ATOM 0 HA ALA A 25 -48.606 11.506 3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -47.424 13.196 2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -47.047 13.348 4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -45.866 12.608 2.994 1.00 0.00 H new ATOM 402 N LYS A 26 -46.298 9.798 2.117 1.00 0.00 N ATOM 403 CA LYS A 26 -46.066 8.893 1.004 1.00 0.00 C ATOM 404 C LYS A 26 -47.323 8.054 0.765 1.00 0.00 C ATOM 405 O LYS A 26 -47.574 7.610 -0.354 1.00 0.00 O ATOM 406 CB LYS A 26 -44.808 8.058 1.245 1.00 0.00 C ATOM 407 CG LYS A 26 -45.160 6.589 1.484 1.00 0.00 C ATOM 408 CD LYS A 26 -43.906 5.714 1.469 1.00 0.00 C ATOM 409 CE LYS A 26 -42.648 6.553 1.710 1.00 0.00 C ATOM 410 NZ LYS A 26 -41.484 5.679 1.973 1.00 0.00 N ATOM 0 H LYS A 26 -45.512 9.894 2.760 1.00 0.00 H new ATOM 0 HA LYS A 26 -45.877 9.455 0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -44.143 8.141 0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -44.267 8.450 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -45.669 6.485 2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -45.854 6.248 0.716 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -43.986 4.944 2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -43.827 5.201 0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -42.450 7.180 0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -42.806 7.222 2.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -40.640 6.264 2.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -41.669 5.099 2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -41.324 5.058 1.154 1.00 0.00 H new ATOM 424 N ASN A 27 -48.081 7.862 1.835 1.00 0.00 N ATOM 425 CA ASN A 27 -49.306 7.085 1.755 1.00 0.00 C ATOM 426 C ASN A 27 -50.294 7.589 2.809 1.00 0.00 C ATOM 427 O ASN A 27 -50.742 6.825 3.662 1.00 0.00 O ATOM 428 CB ASN A 27 -49.036 5.604 2.030 1.00 0.00 C ATOM 429 CG ASN A 27 -47.743 5.420 2.826 1.00 0.00 C ATOM 430 OD1 ASN A 27 -47.648 6.207 3.894 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 -46.887 4.617 2.493 1.00 0.00 N flip ATOM 0 H ASN A 27 -47.870 8.231 2.762 1.00 0.00 H new ATOM 0 HA ASN A 27 -49.713 7.198 0.750 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -49.872 5.175 2.583 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -48.967 5.062 1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -47.023 4.043 1.661 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -46.036 4.520 3.047 1.00 0.00 H new ATOM 438 N CYS A 28 -50.606 8.874 2.715 1.00 0.00 N ATOM 439 CA CYS A 28 -51.533 9.489 3.649 1.00 0.00 C ATOM 440 C CYS A 28 -52.955 9.087 3.250 1.00 0.00 C ATOM 441 O CYS A 28 -53.485 9.577 2.255 1.00 0.00 O ATOM 442 CB CYS A 28 -51.362 11.009 3.698 1.00 0.00 C ATOM 443 SG CYS A 28 -52.503 11.728 4.935 1.00 0.00 S ATOM 0 H CYS A 28 -50.233 9.505 2.006 1.00 0.00 H new ATOM 0 HA CYS A 28 -51.326 9.133 4.658 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -50.332 11.259 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -51.561 11.437 2.716 1.00 0.00 H new ATOM 0 HG CYS A 28 -51.844 12.012 6.019 1.00 0.00 H new ATOM 448 N ARG A 29 -53.530 8.199 4.049 1.00 0.00 N ATOM 449 CA ARG A 29 -54.880 7.727 3.791 1.00 0.00 C ATOM 450 C ARG A 29 -55.904 8.717 4.349 1.00 0.00 C ATOM 451 O ARG A 29 -57.103 8.437 4.357 1.00 0.00 O ATOM 452 CB ARG A 29 -55.112 6.353 4.423 1.00 0.00 C ATOM 453 CG ARG A 29 -54.993 6.423 5.947 1.00 0.00 C ATOM 454 CD ARG A 29 -55.976 5.461 6.618 1.00 0.00 C ATOM 455 NE ARG A 29 -56.839 6.199 7.567 1.00 0.00 N ATOM 456 CZ ARG A 29 -57.909 5.669 8.177 1.00 0.00 C ATOM 457 NH1 ARG A 29 -58.253 4.396 7.941 1.00 0.00 N ATOM 458 NH2 ARG A 29 -58.633 6.414 9.023 1.00 0.00 N ATOM 0 H ARG A 29 -53.086 7.795 4.874 1.00 0.00 H new ATOM 0 HA ARG A 29 -55.002 7.643 2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -56.100 5.985 4.148 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -54.386 5.641 4.030 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -53.975 6.176 6.248 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -55.187 7.441 6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -56.589 4.969 5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -55.430 4.678 7.144 1.00 0.00 H new ATOM 0 HE ARG A 29 -56.605 7.171 7.770 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -57.701 3.829 7.297 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -59.067 3.993 8.405 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -58.370 7.383 9.202 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -59.447 6.012 9.488 1.00 0.00 H new ATOM 472 N ALA A 30 -55.396 9.853 4.801 1.00 0.00 N ATOM 473 CA ALA A 30 -56.252 10.886 5.359 1.00 0.00 C ATOM 474 C ALA A 30 -57.534 10.984 4.528 1.00 0.00 C ATOM 475 O ALA A 30 -57.541 11.599 3.463 1.00 0.00 O ATOM 476 CB ALA A 30 -55.488 12.211 5.410 1.00 0.00 C ATOM 0 H ALA A 30 -54.402 10.081 4.792 1.00 0.00 H new ATOM 0 HA ALA A 30 -56.539 10.636 6.380 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -56.131 12.986 5.829 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -54.603 12.097 6.036 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -55.186 12.496 4.402 1.00 0.00 H new ATOM 482 N PRO A 31 -58.614 10.352 5.062 1.00 0.00 N ATOM 483 CA PRO A 31 -59.897 10.363 4.381 1.00 0.00 C ATOM 484 C PRO A 31 -60.582 11.724 4.521 1.00 0.00 C ATOM 485 O PRO A 31 -61.648 11.949 3.951 1.00 0.00 O ATOM 486 CB PRO A 31 -60.689 9.233 5.018 1.00 0.00 C ATOM 487 CG PRO A 31 -60.001 8.935 6.340 1.00 0.00 C ATOM 488 CD PRO A 31 -58.642 9.615 6.322 1.00 0.00 C ATOM 0 HA PRO A 31 -59.803 10.211 3.306 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -61.728 9.524 5.175 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -60.699 8.352 4.376 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -60.600 9.302 7.173 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -59.888 7.860 6.478 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -58.522 10.283 7.175 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -57.833 8.886 6.372 1.00 0.00 H new ATOM 496 N ARG A 32 -59.940 12.598 5.283 1.00 0.00 N ATOM 497 CA ARG A 32 -60.473 13.931 5.505 1.00 0.00 C ATOM 498 C ARG A 32 -59.638 14.668 6.554 1.00 0.00 C ATOM 499 O ARG A 32 -59.590 14.260 7.714 1.00 0.00 O ATOM 500 CB ARG A 32 -61.928 13.872 5.971 1.00 0.00 C ATOM 501 CG ARG A 32 -62.887 14.160 4.814 1.00 0.00 C ATOM 502 CD ARG A 32 -64.106 13.237 4.868 1.00 0.00 C ATOM 503 NE ARG A 32 -65.233 13.928 5.536 1.00 0.00 N ATOM 504 CZ ARG A 32 -65.882 14.979 5.019 1.00 0.00 C ATOM 505 NH1 ARG A 32 -65.521 15.469 3.824 1.00 0.00 N ATOM 506 NH2 ARG A 32 -66.893 15.542 5.694 1.00 0.00 N ATOM 0 H ARG A 32 -59.055 12.408 5.754 1.00 0.00 H new ATOM 0 HA ARG A 32 -60.429 14.468 4.557 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -62.140 12.887 6.387 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -62.088 14.597 6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -63.212 15.200 4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -62.368 14.027 3.865 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -64.395 12.943 3.859 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -63.857 12.323 5.408 1.00 0.00 H new ATOM 0 HE ARG A 32 -65.534 13.582 6.447 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -64.752 15.041 3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -66.016 16.270 3.431 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -67.169 15.170 6.603 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -67.387 16.343 5.299 1.00 0.00 H new ATOM 520 N LYS A 33 -59.001 15.742 6.110 1.00 0.00 N ATOM 521 CA LYS A 33 -58.171 16.539 6.997 1.00 0.00 C ATOM 522 C LYS A 33 -57.283 17.465 6.162 1.00 0.00 C ATOM 523 O LYS A 33 -56.930 18.557 6.604 1.00 0.00 O ATOM 524 CB LYS A 33 -57.389 15.638 7.954 1.00 0.00 C ATOM 525 CG LYS A 33 -57.962 15.716 9.372 1.00 0.00 C ATOM 526 CD LYS A 33 -57.430 14.576 10.242 1.00 0.00 C ATOM 527 CE LYS A 33 -58.493 14.101 11.234 1.00 0.00 C ATOM 528 NZ LYS A 33 -59.516 13.282 10.545 1.00 0.00 N ATOM 0 H LYS A 33 -59.043 16.079 5.148 1.00 0.00 H new ATOM 0 HA LYS A 33 -58.791 17.174 7.629 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -57.424 14.608 7.600 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -56.341 15.936 7.965 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -57.700 16.674 9.822 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -59.050 15.670 9.331 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -57.121 13.744 9.609 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -56.545 14.910 10.784 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -58.024 13.517 12.026 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -58.966 14.961 11.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -60.434 13.401 11.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -59.596 13.588 9.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -59.238 12.280 10.576 1.00 0.00 H new ATOM 542 N LYS A 34 -56.950 16.994 4.969 1.00 0.00 N ATOM 543 CA LYS A 34 -56.111 17.767 4.068 1.00 0.00 C ATOM 544 C LYS A 34 -56.491 19.246 4.165 1.00 0.00 C ATOM 545 O LYS A 34 -57.614 19.624 3.838 1.00 0.00 O ATOM 546 CB LYS A 34 -56.190 17.204 2.647 1.00 0.00 C ATOM 547 CG LYS A 34 -55.026 16.250 2.371 1.00 0.00 C ATOM 548 CD LYS A 34 -55.504 15.006 1.620 1.00 0.00 C ATOM 549 CE LYS A 34 -54.352 14.348 0.857 1.00 0.00 C ATOM 550 NZ LYS A 34 -53.981 13.061 1.486 1.00 0.00 N ATOM 0 H LYS A 34 -57.245 16.088 4.606 1.00 0.00 H new ATOM 0 HA LYS A 34 -55.064 17.687 4.361 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -57.136 16.679 2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -56.174 18.022 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -54.262 16.762 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -54.562 15.955 3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -55.932 14.293 2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -56.297 15.280 0.924 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -54.643 14.182 -0.180 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -53.490 15.015 0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -53.198 12.628 0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -53.683 13.228 2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -54.801 12.421 1.477 1.00 0.00 H new ATOM 564 N GLY A 35 -55.533 20.041 4.618 1.00 0.00 N ATOM 565 CA GLY A 35 -55.753 21.470 4.762 1.00 0.00 C ATOM 566 C GLY A 35 -54.437 22.242 4.647 1.00 0.00 C ATOM 567 O GLY A 35 -53.375 21.719 4.982 1.00 0.00 O ATOM 0 H GLY A 35 -54.603 19.723 4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -56.448 21.813 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -56.216 21.675 5.727 1.00 0.00 H new ATOM 571 N CYS A 36 -54.550 23.474 4.172 1.00 0.00 N ATOM 572 CA CYS A 36 -53.382 24.324 4.010 1.00 0.00 C ATOM 573 C CYS A 36 -52.856 24.689 5.398 1.00 0.00 C ATOM 574 O CYS A 36 -53.463 25.492 6.105 1.00 0.00 O ATOM 575 CB CYS A 36 -53.699 25.565 3.174 1.00 0.00 C ATOM 576 SG CYS A 36 -52.176 26.545 2.908 1.00 0.00 S ATOM 0 H CYS A 36 -55.432 23.904 3.894 1.00 0.00 H new ATOM 0 HA CYS A 36 -52.609 23.785 3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -54.123 25.269 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -54.449 26.173 3.680 1.00 0.00 H new ATOM 0 HG CYS A 36 -52.433 27.806 3.094 1.00 0.00 H new ATOM 581 N TRP A 37 -51.732 24.082 5.749 1.00 0.00 N ATOM 582 CA TRP A 37 -51.116 24.334 7.041 1.00 0.00 C ATOM 583 C TRP A 37 -50.147 25.507 6.882 1.00 0.00 C ATOM 584 O TRP A 37 -49.321 25.755 7.759 1.00 0.00 O ATOM 585 CB TRP A 37 -50.444 23.071 7.584 1.00 0.00 C ATOM 586 CG TRP A 37 -49.748 22.228 6.513 1.00 0.00 C ATOM 587 CD1 TRP A 37 -50.106 21.022 6.051 1.00 0.00 C ATOM 588 CD2 TRP A 37 -48.553 22.579 5.784 1.00 0.00 C ATOM 589 NE1 TRP A 37 -49.232 20.571 5.083 1.00 0.00 N ATOM 590 CE2 TRP A 37 -48.258 21.548 4.916 1.00 0.00 C ATOM 591 CE3 TRP A 37 -47.747 23.729 5.857 1.00 0.00 C ATOM 592 CZ2 TRP A 37 -47.155 21.564 4.053 1.00 0.00 C ATOM 593 CZ3 TRP A 37 -46.648 23.730 4.990 1.00 0.00 C ATOM 594 CH2 TRP A 37 -46.338 22.700 4.109 1.00 0.00 C ATOM 0 H TRP A 37 -51.231 23.416 5.161 1.00 0.00 H new ATOM 0 HA TRP A 37 -51.869 24.603 7.782 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -49.712 23.357 8.339 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -51.195 22.458 8.083 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -50.970 20.472 6.393 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -49.290 19.684 4.582 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -47.959 24.547 6.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -46.946 20.745 3.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -45.996 24.591 5.007 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -45.470 22.776 3.470 1.00 0.00 H new ATOM 605 N LYS A 38 -50.280 26.196 5.759 1.00 0.00 N ATOM 606 CA LYS A 38 -49.427 27.337 5.475 1.00 0.00 C ATOM 607 C LYS A 38 -50.193 28.628 5.769 1.00 0.00 C ATOM 608 O LYS A 38 -49.608 29.612 6.220 1.00 0.00 O ATOM 609 CB LYS A 38 -48.882 27.257 4.047 1.00 0.00 C ATOM 610 CG LYS A 38 -48.142 28.541 3.669 1.00 0.00 C ATOM 611 CD LYS A 38 -46.633 28.298 3.583 1.00 0.00 C ATOM 612 CE LYS A 38 -45.869 29.275 4.479 1.00 0.00 C ATOM 613 NZ LYS A 38 -45.299 30.379 3.673 1.00 0.00 N ATOM 0 H LYS A 38 -50.966 25.986 5.034 1.00 0.00 H new ATOM 0 HA LYS A 38 -48.553 27.330 6.126 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -48.208 26.405 3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -49.703 27.088 3.350 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -48.510 28.909 2.711 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -48.348 29.315 4.408 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -46.408 27.274 3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -46.301 28.410 2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -46.537 29.679 5.239 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -45.071 28.749 5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -44.784 31.033 4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -44.646 29.990 2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -46.067 30.891 3.193 1.00 0.00 H new ATOM 627 N CYS A 39 -51.490 28.582 5.503 1.00 0.00 N ATOM 628 CA CYS A 39 -52.342 29.736 5.733 1.00 0.00 C ATOM 629 C CYS A 39 -53.252 29.432 6.925 1.00 0.00 C ATOM 630 O CYS A 39 -53.465 30.288 7.783 1.00 0.00 O ATOM 631 CB CYS A 39 -53.144 30.105 4.484 1.00 0.00 C ATOM 632 SG CYS A 39 -54.236 28.716 4.007 1.00 0.00 S ATOM 0 H CYS A 39 -51.972 27.764 5.130 1.00 0.00 H new ATOM 0 HA CYS A 39 -51.726 30.606 5.960 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -53.740 30.998 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -52.466 30.344 3.664 1.00 0.00 H new ATOM 0 HG CYS A 39 -53.576 27.599 4.083 1.00 0.00 H new ATOM 637 N GLY A 40 -53.762 28.210 6.942 1.00 0.00 N ATOM 638 CA GLY A 40 -54.643 27.780 8.015 1.00 0.00 C ATOM 639 C GLY A 40 -56.066 27.556 7.499 1.00 0.00 C ATOM 640 O GLY A 40 -57.032 27.703 8.247 1.00 0.00 O ATOM 0 H GLY A 40 -53.582 27.503 6.229 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -54.263 26.858 8.455 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -54.653 28.531 8.805 1.00 0.00 H new ATOM 644 N LYS A 41 -56.151 27.203 6.225 1.00 0.00 N ATOM 645 CA LYS A 41 -57.440 26.957 5.601 1.00 0.00 C ATOM 646 C LYS A 41 -57.486 25.516 5.088 1.00 0.00 C ATOM 647 O LYS A 41 -56.681 25.128 4.243 1.00 0.00 O ATOM 648 CB LYS A 41 -57.720 28.004 4.520 1.00 0.00 C ATOM 649 CG LYS A 41 -58.792 28.993 4.981 1.00 0.00 C ATOM 650 CD LYS A 41 -58.935 30.149 3.988 1.00 0.00 C ATOM 651 CE LYS A 41 -58.403 31.453 4.586 1.00 0.00 C ATOM 652 NZ LYS A 41 -59.501 32.430 4.757 1.00 0.00 N ATOM 0 H LYS A 41 -55.348 27.081 5.608 1.00 0.00 H new ATOM 0 HA LYS A 41 -58.243 27.062 6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -56.802 28.542 4.283 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -58.046 27.509 3.605 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -59.747 28.478 5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -58.532 29.384 5.965 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -58.392 29.916 3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -59.983 30.271 3.714 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -57.933 31.253 5.549 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -57.634 31.871 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -59.123 33.309 5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -59.932 32.633 3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -60.221 32.035 5.395 1.00 0.00 H new ATOM 666 N GLU A 42 -58.436 24.763 5.621 1.00 0.00 N ATOM 667 CA GLU A 42 -58.599 23.373 5.227 1.00 0.00 C ATOM 668 C GLU A 42 -59.308 23.283 3.876 1.00 0.00 C ATOM 669 O GLU A 42 -59.981 24.225 3.460 1.00 0.00 O ATOM 670 CB GLU A 42 -59.357 22.585 6.299 1.00 0.00 C ATOM 671 CG GLU A 42 -60.806 23.063 6.408 1.00 0.00 C ATOM 672 CD GLU A 42 -61.679 22.014 7.098 1.00 0.00 C ATOM 673 OE1 GLU A 42 -61.359 21.685 8.261 1.00 0.00 O ATOM 674 OE2 GLU A 42 -62.646 21.563 6.446 1.00 0.00 O ATOM 0 H GLU A 42 -59.101 25.088 6.322 1.00 0.00 H new ATOM 0 HA GLU A 42 -57.610 22.926 5.125 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -59.338 21.523 6.056 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -58.859 22.701 7.261 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -60.843 23.997 6.968 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -61.200 23.272 5.413 1.00 0.00 H new ATOM 681 N GLY A 43 -59.134 22.141 3.227 1.00 0.00 N ATOM 682 CA GLY A 43 -59.749 21.916 1.930 1.00 0.00 C ATOM 683 C GLY A 43 -58.714 22.013 0.808 1.00 0.00 C ATOM 684 O GLY A 43 -58.884 21.409 -0.251 1.00 0.00 O ATOM 0 H GLY A 43 -58.576 21.362 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -60.219 20.933 1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -60.538 22.649 1.766 1.00 0.00 H new ATOM 688 N HIS A 44 -57.666 22.776 1.077 1.00 0.00 N ATOM 689 CA HIS A 44 -56.603 22.959 0.103 1.00 0.00 C ATOM 690 C HIS A 44 -55.245 22.805 0.790 1.00 0.00 C ATOM 691 O HIS A 44 -55.177 22.490 1.977 1.00 0.00 O ATOM 692 CB HIS A 44 -56.754 24.299 -0.619 1.00 0.00 C ATOM 693 CG HIS A 44 -56.205 25.477 0.150 1.00 0.00 C ATOM 694 ND1 HIS A 44 -55.058 26.196 -0.018 1.00 0.00 N flip ATOM 695 CD2 HIS A 44 -56.860 26.035 1.234 1.00 0.00 C flip ATOM 696 CE1 HIS A 44 -55.014 27.142 0.911 1.00 0.00 C flip ATOM 697 NE2 HIS A 44 -56.132 27.044 1.689 1.00 0.00 N flip ATOM 0 H HIS A 44 -57.530 23.275 1.956 1.00 0.00 H new ATOM 0 HA HIS A 44 -56.671 22.188 -0.665 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -56.248 24.240 -1.583 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -57.810 24.473 -0.824 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -54.353 26.034 -0.737 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -57.804 25.704 1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -54.225 27.869 1.032 1.00 0.00 H new ATOM 705 N GLN A 45 -54.196 23.037 0.015 1.00 0.00 N ATOM 706 CA GLN A 45 -52.843 22.929 0.533 1.00 0.00 C ATOM 707 C GLN A 45 -52.026 24.164 0.148 1.00 0.00 C ATOM 708 O GLN A 45 -52.421 24.923 -0.735 1.00 0.00 O ATOM 709 CB GLN A 45 -52.167 21.648 0.039 1.00 0.00 C ATOM 710 CG GLN A 45 -51.913 21.709 -1.469 1.00 0.00 C ATOM 711 CD GLN A 45 -50.491 21.257 -1.805 1.00 0.00 C ATOM 712 OE1 GLN A 45 -49.530 21.597 -1.135 1.00 0.00 O ATOM 713 NE2 GLN A 45 -50.411 20.474 -2.876 1.00 0.00 N ATOM 0 H GLN A 45 -54.256 23.300 -0.969 1.00 0.00 H new ATOM 0 HA GLN A 45 -52.895 22.877 1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -51.223 21.504 0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -52.795 20.788 0.271 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -52.632 21.075 -1.988 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -52.069 22.727 -1.827 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -51.256 20.228 -3.392 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -49.505 20.119 -3.182 1.00 0.00 H new ATOM 722 N MET A 46 -50.902 24.326 0.830 1.00 0.00 N ATOM 723 CA MET A 46 -50.025 25.456 0.572 1.00 0.00 C ATOM 724 C MET A 46 -49.663 25.538 -0.913 1.00 0.00 C ATOM 725 O MET A 46 -49.790 26.596 -1.529 1.00 0.00 O ATOM 726 CB MET A 46 -48.749 25.314 1.402 1.00 0.00 C ATOM 727 CG MET A 46 -47.753 26.426 1.071 1.00 0.00 C ATOM 728 SD MET A 46 -46.124 25.979 1.649 1.00 0.00 S ATOM 729 CE MET A 46 -45.657 24.805 0.388 1.00 0.00 C ATOM 0 H MET A 46 -50.578 23.693 1.562 1.00 0.00 H new ATOM 0 HA MET A 46 -50.549 26.370 0.852 1.00 0.00 H new ATOM 0 HB2 MET A 46 -48.996 25.346 2.463 1.00 0.00 H new ATOM 0 HB3 MET A 46 -48.292 24.343 1.210 1.00 0.00 H new ATOM 0 HG2 MET A 46 -47.732 26.598 -0.005 1.00 0.00 H new ATOM 0 HG3 MET A 46 -48.070 27.359 1.536 1.00 0.00 H new ATOM 0 HE1 MET A 46 -45.393 23.856 0.854 1.00 0.00 H new ATOM 0 HE2 MET A 46 -46.492 24.654 -0.296 1.00 0.00 H new ATOM 0 HE3 MET A 46 -44.800 25.188 -0.166 1.00 0.00 H new ATOM 739 N LYS A 47 -49.218 24.409 -1.444 1.00 0.00 N ATOM 740 CA LYS A 47 -48.836 24.341 -2.844 1.00 0.00 C ATOM 741 C LYS A 47 -50.000 24.823 -3.711 1.00 0.00 C ATOM 742 O LYS A 47 -49.806 25.196 -4.867 1.00 0.00 O ATOM 743 CB LYS A 47 -48.347 22.935 -3.198 1.00 0.00 C ATOM 744 CG LYS A 47 -47.311 22.981 -4.324 1.00 0.00 C ATOM 745 CD LYS A 47 -45.905 22.709 -3.788 1.00 0.00 C ATOM 746 CE LYS A 47 -45.057 23.983 -3.802 1.00 0.00 C ATOM 747 NZ LYS A 47 -45.465 24.890 -2.705 1.00 0.00 N ATOM 0 H LYS A 47 -49.113 23.534 -0.930 1.00 0.00 H new ATOM 0 HA LYS A 47 -47.995 25.006 -3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -47.910 22.465 -2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -49.193 22.318 -3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -47.563 22.242 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -47.337 23.958 -4.807 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -45.968 22.321 -2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -45.424 21.941 -4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -44.003 23.726 -3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -45.167 24.490 -4.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -45.848 25.770 -3.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -46.194 24.428 -2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -44.640 25.110 -2.112 1.00 0.00 H new ATOM 761 N ASP A 48 -51.186 24.799 -3.120 1.00 0.00 N ATOM 762 CA ASP A 48 -52.382 25.228 -3.823 1.00 0.00 C ATOM 763 C ASP A 48 -53.077 26.325 -3.015 1.00 0.00 C ATOM 764 O ASP A 48 -54.305 26.374 -2.954 1.00 0.00 O ATOM 765 CB ASP A 48 -53.367 24.070 -3.993 1.00 0.00 C ATOM 766 CG ASP A 48 -54.278 24.170 -5.218 1.00 0.00 C ATOM 767 OD1 ASP A 48 -54.248 25.242 -5.861 1.00 0.00 O ATOM 768 OD2 ASP A 48 -54.982 23.172 -5.485 1.00 0.00 O ATOM 0 H ASP A 48 -51.344 24.489 -2.161 1.00 0.00 H new ATOM 0 HA ASP A 48 -52.083 25.593 -4.805 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -52.803 23.139 -4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -53.989 24.008 -3.100 1.00 0.00 H new ATOM 773 N CYS A 49 -52.263 27.180 -2.414 1.00 0.00 N ATOM 774 CA CYS A 49 -52.784 28.275 -1.612 1.00 0.00 C ATOM 775 C CYS A 49 -53.297 29.361 -2.558 1.00 0.00 C ATOM 776 O CYS A 49 -52.829 29.478 -3.690 1.00 0.00 O ATOM 777 CB CYS A 49 -51.733 28.814 -0.640 1.00 0.00 C ATOM 778 SG CYS A 49 -52.530 29.889 0.609 1.00 0.00 S ATOM 0 H CYS A 49 -51.245 27.137 -2.466 1.00 0.00 H new ATOM 0 HA CYS A 49 -53.606 27.917 -0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -51.223 27.986 -0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -50.975 29.376 -1.186 1.00 0.00 H new ATOM 0 HG CYS A 49 -51.630 30.340 1.431 1.00 0.00 H new ATOM 783 N THR A 50 -54.255 30.131 -2.061 1.00 0.00 N ATOM 784 CA THR A 50 -54.837 31.204 -2.848 1.00 0.00 C ATOM 785 C THR A 50 -54.074 32.510 -2.616 1.00 0.00 C ATOM 786 O THR A 50 -54.097 33.404 -3.460 1.00 0.00 O ATOM 787 CB THR A 50 -56.324 31.298 -2.493 1.00 0.00 C ATOM 788 OG1 THR A 50 -56.329 31.643 -1.111 1.00 0.00 O ATOM 789 CG2 THR A 50 -57.023 29.938 -2.541 1.00 0.00 C ATOM 0 H THR A 50 -54.642 30.032 -1.123 1.00 0.00 H new ATOM 0 HA THR A 50 -54.754 31.001 -3.916 1.00 0.00 H new ATOM 0 HB THR A 50 -56.819 31.985 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 50 -57.254 31.726 -0.798 1.00 0.00 H new ATOM 0 HG21 THR A 50 -58.075 30.060 -2.281 1.00 0.00 H new ATOM 0 HG22 THR A 50 -56.943 29.523 -3.546 1.00 0.00 H new ATOM 0 HG23 THR A 50 -56.550 29.261 -1.830 1.00 0.00 H new ATOM 797 N GLU A 51 -53.416 32.578 -1.468 1.00 0.00 N ATOM 798 CA GLU A 51 -52.648 33.759 -1.114 1.00 0.00 C ATOM 799 C GLU A 51 -51.151 33.443 -1.130 1.00 0.00 C ATOM 800 O GLU A 51 -50.463 33.625 -0.126 1.00 0.00 O ATOM 801 CB GLU A 51 -53.079 34.306 0.248 1.00 0.00 C ATOM 802 CG GLU A 51 -53.293 35.820 0.189 1.00 0.00 C ATOM 803 CD GLU A 51 -53.463 36.406 1.591 1.00 0.00 C ATOM 804 OE1 GLU A 51 -54.182 35.767 2.390 1.00 0.00 O ATOM 805 OE2 GLU A 51 -52.869 37.478 1.835 1.00 0.00 O ATOM 0 H GLU A 51 -53.399 31.834 -0.771 1.00 0.00 H new ATOM 0 HA GLU A 51 -52.844 34.532 -1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -54.000 33.817 0.565 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -52.320 34.071 0.995 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -52.444 36.292 -0.305 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -54.175 36.043 -0.411 1.00 0.00 H new