USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 293 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 36 CYS SG : rot 149:sc= 0.392 USER MOD Set 1.2: A 39 CYS SG : rot 42:sc= 1.74 USER MOD Set 1.3: A 44 HIS : no HD1:sc=-0.00243 K(o=3.4,f=1.2) USER MOD Set 1.4: A 49 CYS SG : rot -151:sc= 1.28 USER MOD Set 2.1: A 15 CYS SG : rot 88:sc= -0.431 USER MOD Set 2.2: A 18 CYS SG : rot -64:sc= 1.08 USER MOD Set 2.3: A 23 HIS : no HD1:sc= 0.131 K(o=0.95,f=-0.96) USER MOD Set 2.4: A 28 CYS SG : rot 102:sc= 0.173 USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0.574 (180deg=0.57) USER MOD Single : A 17 ASN : amide:sc= 0.363 K(o=0.36,f=-0.56) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.016 USER MOD Single : A 27 ASN : amide:sc= -0.0932 X(o=-0.093,f=-0.36) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= 0.766 (180deg=0.681) USER MOD Single : A 34 LYS NZ :NH3+ -152:sc= -0.0531 (180deg=-0.217) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0254) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 46 MET CE :methyl -163:sc= -0.0141 (180deg=-0.266) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -10.876 -7.637 -3.896 1.00 0.00 N ATOM 18 CA VAL A 13 -9.648 -6.923 -3.578 1.00 0.00 C ATOM 19 C VAL A 13 -9.584 -6.676 -2.068 1.00 0.00 C ATOM 20 O VAL A 13 -10.512 -7.019 -1.341 1.00 0.00 O ATOM 21 CB VAL A 13 -9.661 -5.567 -4.319 1.00 0.00 C ATOM 22 CG1 VAL A 13 -9.496 -5.707 -5.834 1.00 0.00 C ATOM 23 CG2 VAL A 13 -10.960 -4.793 -4.051 1.00 0.00 C ATOM 0 HA VAL A 13 -8.782 -7.509 -3.886 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.804 -5.021 -3.924 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.514 -4.719 -6.295 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.545 -6.193 -6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.312 -6.309 -6.235 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.936 -3.844 -4.587 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.811 -5.381 -4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.056 -4.603 -2.982 1.00 0.00 H new ATOM 33 N LYS A 14 -8.472 -6.087 -1.611 1.00 0.00 N ATOM 34 CA LYS A 14 -8.243 -5.637 -0.244 1.00 0.00 C ATOM 35 C LYS A 14 -7.548 -4.288 -0.319 1.00 0.00 C ATOM 36 O LYS A 14 -6.452 -4.174 -0.865 1.00 0.00 O ATOM 37 CB LYS A 14 -7.542 -6.638 0.696 1.00 0.00 C ATOM 38 CG LYS A 14 -7.195 -8.011 0.095 1.00 0.00 C ATOM 39 CD LYS A 14 -7.130 -9.104 1.173 1.00 0.00 C ATOM 40 CE LYS A 14 -8.535 -9.388 1.726 1.00 0.00 C ATOM 41 NZ LYS A 14 -8.602 -10.611 2.540 1.00 0.00 N ATOM 0 H LYS A 14 -7.673 -5.905 -2.218 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.214 -5.547 0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.621 -6.180 1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.181 -6.797 1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.942 -8.281 -0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.236 -7.951 -0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.706 -10.016 0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.470 -8.789 1.981 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.859 -8.540 2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.235 -9.474 0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.587 -10.784 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.257 -11.418 1.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.010 -10.497 3.387 1.00 0.00 H new ATOM 55 N CYS A 15 -8.229 -3.263 0.192 1.00 0.00 N ATOM 56 CA CYS A 15 -7.782 -1.892 0.113 1.00 0.00 C ATOM 57 C CYS A 15 -6.489 -1.683 0.897 1.00 0.00 C ATOM 58 O CYS A 15 -6.484 -1.790 2.117 1.00 0.00 O ATOM 59 CB CYS A 15 -8.890 -0.997 0.655 1.00 0.00 C ATOM 60 SG CYS A 15 -8.448 0.743 0.617 1.00 0.00 S ATOM 0 H CYS A 15 -9.119 -3.374 0.678 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.569 -1.639 -0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.796 -1.151 0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.119 -1.288 1.680 1.00 0.00 H new ATOM 0 HG CYS A 15 -8.777 1.249 -0.534 1.00 0.00 H new ATOM 65 N PHE A 16 -5.401 -1.342 0.207 1.00 0.00 N ATOM 66 CA PHE A 16 -4.128 -1.000 0.825 1.00 0.00 C ATOM 67 C PHE A 16 -4.313 0.152 1.822 1.00 0.00 C ATOM 68 O PHE A 16 -3.711 0.163 2.892 1.00 0.00 O ATOM 69 CB PHE A 16 -3.130 -0.561 -0.253 1.00 0.00 C ATOM 70 CG PHE A 16 -3.005 -1.429 -1.483 1.00 0.00 C ATOM 71 CD1 PHE A 16 -3.872 -1.202 -2.562 1.00 0.00 C ATOM 72 CD2 PHE A 16 -1.955 -2.357 -1.625 1.00 0.00 C ATOM 73 CE1 PHE A 16 -3.481 -1.582 -3.845 1.00 0.00 C ATOM 74 CE2 PHE A 16 -1.605 -2.808 -2.912 1.00 0.00 C ATOM 75 CZ PHE A 16 -2.303 -2.320 -4.031 1.00 0.00 C ATOM 0 H PHE A 16 -5.383 -1.296 -0.812 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.751 -1.879 1.349 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.404 0.443 -0.576 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.146 -0.489 0.209 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.833 -0.737 -2.400 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.424 -2.718 -0.757 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -4.086 -1.308 -4.697 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.806 -3.524 -3.039 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.934 -2.512 -5.028 1.00 0.00 H new ATOM 85 N ASN A 17 -5.162 1.118 1.445 1.00 0.00 N ATOM 86 CA ASN A 17 -5.415 2.356 2.165 1.00 0.00 C ATOM 87 C ASN A 17 -6.371 2.202 3.368 1.00 0.00 C ATOM 88 O ASN A 17 -6.647 3.197 4.034 1.00 0.00 O ATOM 89 CB ASN A 17 -5.910 3.387 1.134 1.00 0.00 C ATOM 90 CG ASN A 17 -5.821 4.847 1.578 1.00 0.00 C ATOM 91 OD1 ASN A 17 -5.292 5.158 2.641 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.329 5.753 0.740 1.00 0.00 N ATOM 0 H ASN A 17 -5.712 1.046 0.589 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.490 2.696 2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.332 3.267 0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.948 3.161 0.888 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.286 6.745 0.974 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.761 5.454 -0.134 1.00 0.00 H new ATOM 99 N CYS A 18 -6.897 1.000 3.671 1.00 0.00 N ATOM 100 CA CYS A 18 -7.712 0.804 4.879 1.00 0.00 C ATOM 101 C CYS A 18 -7.796 -0.663 5.333 1.00 0.00 C ATOM 102 O CYS A 18 -7.804 -0.919 6.535 1.00 0.00 O ATOM 103 CB CYS A 18 -9.111 1.432 4.768 1.00 0.00 C ATOM 104 SG CYS A 18 -10.332 0.580 3.740 1.00 0.00 S ATOM 0 H CYS A 18 -6.773 0.162 3.103 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.176 1.342 5.661 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.521 1.519 5.774 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.995 2.445 4.382 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.930 0.574 2.504 1.00 0.00 H new ATOM 109 N GLY A 19 -7.875 -1.617 4.395 1.00 0.00 N ATOM 110 CA GLY A 19 -7.891 -3.058 4.651 1.00 0.00 C ATOM 111 C GLY A 19 -9.197 -3.708 4.207 1.00 0.00 C ATOM 112 O GLY A 19 -9.184 -4.862 3.782 1.00 0.00 O ATOM 0 H GLY A 19 -7.931 -1.395 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.058 -3.527 4.128 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.741 -3.238 5.716 1.00 0.00 H new ATOM 116 N LYS A 20 -10.319 -2.982 4.293 1.00 0.00 N ATOM 117 CA LYS A 20 -11.619 -3.496 3.904 1.00 0.00 C ATOM 118 C LYS A 20 -11.623 -3.856 2.420 1.00 0.00 C ATOM 119 O LYS A 20 -10.985 -3.195 1.600 1.00 0.00 O ATOM 120 CB LYS A 20 -12.689 -2.461 4.233 1.00 0.00 C ATOM 121 CG LYS A 20 -14.068 -3.127 4.295 1.00 0.00 C ATOM 122 CD LYS A 20 -15.230 -2.129 4.370 1.00 0.00 C ATOM 123 CE LYS A 20 -15.185 -1.294 5.654 1.00 0.00 C ATOM 124 NZ LYS A 20 -16.394 -0.464 5.802 1.00 0.00 N ATOM 0 H LYS A 20 -10.341 -2.022 4.636 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.838 -4.407 4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.464 -1.985 5.187 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.690 -1.675 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.198 -3.757 3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.107 -3.783 5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.196 -1.467 3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.176 -2.669 4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.088 -1.955 6.516 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.303 -0.654 5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.331 0.088 6.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.472 0.183 4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.234 -1.077 5.838 1.00 0.00 H new ATOM 138 N GLU A 21 -12.349 -4.928 2.104 1.00 0.00 N ATOM 139 CA GLU A 21 -12.439 -5.494 0.777 1.00 0.00 C ATOM 140 C GLU A 21 -13.450 -4.728 -0.072 1.00 0.00 C ATOM 141 O GLU A 21 -13.875 -3.624 0.276 1.00 0.00 O ATOM 142 CB GLU A 21 -12.798 -6.984 0.877 1.00 0.00 C ATOM 143 CG GLU A 21 -11.873 -7.733 1.846 1.00 0.00 C ATOM 144 CD GLU A 21 -12.100 -9.245 1.861 1.00 0.00 C ATOM 145 OE1 GLU A 21 -12.995 -9.709 1.122 1.00 0.00 O ATOM 146 OE2 GLU A 21 -11.359 -9.917 2.614 1.00 0.00 O ATOM 0 H GLU A 21 -12.905 -5.435 2.793 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.472 -5.405 0.282 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.831 -7.087 1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.734 -7.440 -0.111 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.837 -7.532 1.575 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -12.021 -7.342 2.852 1.00 0.00 H new ATOM 153 N GLY A 22 -13.814 -5.331 -1.205 1.00 0.00 N ATOM 154 CA GLY A 22 -14.728 -4.776 -2.192 1.00 0.00 C ATOM 155 C GLY A 22 -14.066 -3.696 -3.052 1.00 0.00 C ATOM 156 O GLY A 22 -14.125 -3.759 -4.278 1.00 0.00 O ATOM 0 H GLY A 22 -13.465 -6.253 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -15.095 -5.576 -2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.595 -4.353 -1.684 1.00 0.00 H new ATOM 160 N HIS A 23 -13.451 -2.700 -2.401 1.00 0.00 N ATOM 161 CA HIS A 23 -12.860 -1.527 -3.027 1.00 0.00 C ATOM 162 C HIS A 23 -11.340 -1.484 -2.840 1.00 0.00 C ATOM 163 O HIS A 23 -10.791 -2.230 -2.030 1.00 0.00 O ATOM 164 CB HIS A 23 -13.534 -0.278 -2.457 1.00 0.00 C ATOM 165 CG HIS A 23 -13.184 0.009 -1.017 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.868 -0.538 0.058 1.00 0.00 N ATOM 167 CD2 HIS A 23 -12.184 0.768 -0.457 1.00 0.00 C ATOM 168 CE1 HIS A 23 -13.272 -0.091 1.178 1.00 0.00 C ATOM 169 NE2 HIS A 23 -12.231 0.708 0.932 1.00 0.00 N ATOM 0 H HIS A 23 -13.352 -2.696 -1.386 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.029 -1.572 -4.103 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.255 0.582 -3.066 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.615 -0.391 -2.541 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.458 1.336 -1.021 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.601 -0.351 2.173 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.615 1.166 1.604 1.00 0.00 H new ATOM 177 N THR A 24 -10.672 -0.598 -3.589 1.00 0.00 N ATOM 178 CA THR A 24 -9.219 -0.468 -3.621 1.00 0.00 C ATOM 179 C THR A 24 -8.762 0.874 -3.044 1.00 0.00 C ATOM 180 O THR A 24 -9.570 1.706 -2.631 1.00 0.00 O ATOM 181 CB THR A 24 -8.727 -0.633 -5.066 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.341 0.324 -5.904 1.00 0.00 O ATOM 183 CG2 THR A 24 -9.022 -2.027 -5.590 1.00 0.00 C ATOM 0 H THR A 24 -11.145 0.064 -4.204 1.00 0.00 H new ATOM 0 HA THR A 24 -8.786 -1.250 -2.998 1.00 0.00 H new ATOM 0 HB THR A 24 -7.648 -0.482 -5.069 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.018 0.210 -6.822 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.662 -2.114 -6.615 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.519 -2.765 -4.965 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.097 -2.205 -5.566 1.00 0.00 H new ATOM 191 N ALA A 25 -7.439 1.070 -3.038 1.00 0.00 N ATOM 192 CA ALA A 25 -6.753 2.280 -2.615 1.00 0.00 C ATOM 193 C ALA A 25 -7.378 3.552 -3.192 1.00 0.00 C ATOM 194 O ALA A 25 -7.658 4.484 -2.440 1.00 0.00 O ATOM 195 CB ALA A 25 -5.287 2.173 -3.035 1.00 0.00 C ATOM 0 H ALA A 25 -6.790 0.346 -3.346 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.843 2.362 -1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.754 3.072 -2.727 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.835 1.302 -2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.226 2.068 -4.118 1.00 0.00 H new ATOM 201 N ARG A 26 -7.579 3.593 -4.516 1.00 0.00 N ATOM 202 CA ARG A 26 -8.080 4.780 -5.197 1.00 0.00 C ATOM 203 C ARG A 26 -9.474 5.166 -4.696 1.00 0.00 C ATOM 204 O ARG A 26 -9.742 6.341 -4.454 1.00 0.00 O ATOM 205 CB ARG A 26 -8.029 4.601 -6.724 1.00 0.00 C ATOM 206 CG ARG A 26 -9.021 3.579 -7.294 1.00 0.00 C ATOM 207 CD ARG A 26 -8.959 3.534 -8.823 1.00 0.00 C ATOM 208 NE ARG A 26 -7.764 2.835 -9.314 1.00 0.00 N ATOM 209 CZ ARG A 26 -7.320 2.862 -10.582 1.00 0.00 C ATOM 210 NH1 ARG A 26 -7.835 3.720 -11.475 1.00 0.00 N ATOM 211 NH2 ARG A 26 -6.348 2.022 -10.959 1.00 0.00 N ATOM 0 H ARG A 26 -7.398 2.804 -5.137 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.423 5.615 -4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.216 5.567 -7.194 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.020 4.300 -7.005 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.800 2.591 -6.890 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.032 3.835 -6.977 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.850 3.037 -9.206 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.968 4.551 -9.215 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.230 2.287 -8.640 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.575 4.364 -11.195 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.487 3.728 -12.434 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.950 1.368 -10.285 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.006 2.036 -11.920 1.00 0.00 H new ATOM 225 N ASN A 27 -10.359 4.174 -4.539 1.00 0.00 N ATOM 226 CA ASN A 27 -11.739 4.370 -4.119 1.00 0.00 C ATOM 227 C ASN A 27 -11.821 4.877 -2.680 1.00 0.00 C ATOM 228 O ASN A 27 -12.698 5.675 -2.356 1.00 0.00 O ATOM 229 CB ASN A 27 -12.488 3.044 -4.268 1.00 0.00 C ATOM 230 CG ASN A 27 -13.942 3.162 -3.815 1.00 0.00 C ATOM 231 OD1 ASN A 27 -14.253 2.926 -2.649 1.00 0.00 O ATOM 232 ND2 ASN A 27 -14.835 3.526 -4.735 1.00 0.00 N ATOM 0 H ASN A 27 -10.124 3.195 -4.705 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.199 5.130 -4.750 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.456 2.723 -5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -11.986 2.274 -3.682 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.819 3.618 -4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.534 3.713 -5.692 1.00 0.00 H new ATOM 239 N CYS A 28 -10.916 4.392 -1.824 1.00 0.00 N ATOM 240 CA CYS A 28 -10.902 4.671 -0.399 1.00 0.00 C ATOM 241 C CYS A 28 -10.958 6.164 -0.082 1.00 0.00 C ATOM 242 O CYS A 28 -10.144 6.936 -0.590 1.00 0.00 O ATOM 243 CB CYS A 28 -9.638 4.081 0.220 1.00 0.00 C ATOM 244 SG CYS A 28 -9.764 3.791 2.000 1.00 0.00 S ATOM 0 H CYS A 28 -10.156 3.779 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.797 4.214 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.407 3.139 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.803 4.755 0.029 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.969 2.526 2.220 1.00 0.00 H new ATOM 249 N ARG A 29 -11.894 6.557 0.790 1.00 0.00 N ATOM 250 CA ARG A 29 -12.007 7.921 1.281 1.00 0.00 C ATOM 251 C ARG A 29 -11.038 8.081 2.458 1.00 0.00 C ATOM 252 O ARG A 29 -11.454 8.242 3.604 1.00 0.00 O ATOM 253 CB ARG A 29 -13.468 8.215 1.652 1.00 0.00 C ATOM 254 CG ARG A 29 -13.694 9.714 1.900 1.00 0.00 C ATOM 255 CD ARG A 29 -15.149 10.003 2.284 1.00 0.00 C ATOM 256 NE ARG A 29 -15.485 9.419 3.590 1.00 0.00 N ATOM 257 CZ ARG A 29 -16.698 9.471 4.166 1.00 0.00 C ATOM 258 NH1 ARG A 29 -17.720 10.087 3.556 1.00 0.00 N ATOM 259 NH2 ARG A 29 -16.886 8.899 5.363 1.00 0.00 N ATOM 0 H ARG A 29 -12.597 5.926 1.174 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.733 8.650 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.124 7.875 0.851 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.738 7.652 2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.031 10.057 2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.434 10.276 1.003 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.312 11.080 2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.815 9.600 1.521 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.742 8.938 4.097 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -17.582 10.523 2.644 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.636 10.120 4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.111 8.428 5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.804 8.934 5.807 1.00 0.00 H new ATOM 273 N ALA A 30 -9.736 8.010 2.158 1.00 0.00 N ATOM 274 CA ALA A 30 -8.648 8.178 3.110 1.00 0.00 C ATOM 275 C ALA A 30 -7.419 8.696 2.354 1.00 0.00 C ATOM 276 O ALA A 30 -7.343 8.506 1.138 1.00 0.00 O ATOM 277 CB ALA A 30 -8.350 6.846 3.809 1.00 0.00 C ATOM 0 H ALA A 30 -9.406 7.827 1.210 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.925 8.898 3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.534 6.982 4.519 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.240 6.506 4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.064 6.101 3.066 1.00 0.00 H new ATOM 283 N PRO A 31 -6.460 9.346 3.037 1.00 0.00 N ATOM 284 CA PRO A 31 -5.245 9.869 2.423 1.00 0.00 C ATOM 285 C PRO A 31 -4.512 8.756 1.677 1.00 0.00 C ATOM 286 O PRO A 31 -4.242 7.711 2.264 1.00 0.00 O ATOM 287 CB PRO A 31 -4.402 10.430 3.574 1.00 0.00 C ATOM 288 CG PRO A 31 -5.437 10.737 4.655 1.00 0.00 C ATOM 289 CD PRO A 31 -6.454 9.613 4.464 1.00 0.00 C ATOM 0 HA PRO A 31 -5.457 10.645 1.688 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -3.663 9.708 3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.857 11.325 3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.999 10.723 5.653 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.888 11.720 4.519 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.171 8.725 5.030 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.442 9.912 4.813 1.00 0.00 H new ATOM 297 N ARG A 32 -4.173 8.971 0.401 1.00 0.00 N ATOM 298 CA ARG A 32 -3.582 7.919 -0.412 1.00 0.00 C ATOM 299 C ARG A 32 -2.067 7.947 -0.267 1.00 0.00 C ATOM 300 O ARG A 32 -1.408 8.958 -0.508 1.00 0.00 O ATOM 301 CB ARG A 32 -3.955 8.062 -1.888 1.00 0.00 C ATOM 302 CG ARG A 32 -5.468 8.044 -2.141 1.00 0.00 C ATOM 303 CD ARG A 32 -5.764 8.693 -3.500 1.00 0.00 C ATOM 304 NE ARG A 32 -7.183 8.584 -3.878 1.00 0.00 N ATOM 305 CZ ARG A 32 -7.761 9.226 -4.912 1.00 0.00 C ATOM 306 NH1 ARG A 32 -7.077 10.116 -5.646 1.00 0.00 N ATOM 307 NH2 ARG A 32 -9.030 8.954 -5.231 1.00 0.00 N ATOM 0 H ARG A 32 -4.299 9.860 -0.082 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.976 6.967 -0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.542 8.995 -2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.491 7.253 -2.452 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.838 7.019 -2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.987 8.582 -1.348 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.480 9.745 -3.467 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.150 8.221 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.775 7.975 -3.313 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.102 10.317 -5.425 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.532 10.592 -6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.555 8.264 -4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.474 9.436 -6.013 1.00 0.00 H new ATOM 321 N LYS A 33 -1.543 6.791 0.127 1.00 0.00 N ATOM 322 CA LYS A 33 -0.157 6.518 0.413 1.00 0.00 C ATOM 323 C LYS A 33 0.492 6.059 -0.895 1.00 0.00 C ATOM 324 O LYS A 33 0.157 4.994 -1.408 1.00 0.00 O ATOM 325 CB LYS A 33 -0.168 5.435 1.495 1.00 0.00 C ATOM 326 CG LYS A 33 1.105 5.329 2.314 1.00 0.00 C ATOM 327 CD LYS A 33 2.359 5.055 1.478 1.00 0.00 C ATOM 328 CE LYS A 33 3.557 4.689 2.360 1.00 0.00 C ATOM 329 NZ LYS A 33 3.951 5.790 3.255 1.00 0.00 N ATOM 0 H LYS A 33 -2.127 5.966 0.262 1.00 0.00 H new ATOM 0 HA LYS A 33 0.413 7.374 0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.001 5.627 2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.358 4.472 1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.246 6.256 2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.988 4.532 3.048 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.160 4.243 0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.600 5.936 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.311 3.810 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.402 4.419 1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.868 5.570 3.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.031 6.671 2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.232 5.908 3.997 1.00 0.00 H new ATOM 343 N LYS A 34 1.402 6.876 -1.438 1.00 0.00 N ATOM 344 CA LYS A 34 2.033 6.655 -2.735 1.00 0.00 C ATOM 345 C LYS A 34 3.320 5.829 -2.645 1.00 0.00 C ATOM 346 O LYS A 34 3.665 5.132 -3.598 1.00 0.00 O ATOM 347 CB LYS A 34 2.312 8.028 -3.361 1.00 0.00 C ATOM 348 CG LYS A 34 2.666 7.899 -4.847 1.00 0.00 C ATOM 349 CD LYS A 34 2.788 9.255 -5.558 1.00 0.00 C ATOM 350 CE LYS A 34 1.536 10.137 -5.455 1.00 0.00 C ATOM 351 NZ LYS A 34 0.294 9.367 -5.643 1.00 0.00 N ATOM 0 H LYS A 34 1.724 7.726 -0.975 1.00 0.00 H new ATOM 0 HA LYS A 34 1.354 6.071 -3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.436 8.667 -3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.131 8.513 -2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.608 7.359 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.903 7.302 -5.346 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.636 9.797 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.010 9.081 -6.611 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.516 10.623 -4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.588 10.927 -6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.444 9.988 -6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.469 8.582 -6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.021 8.987 -4.728 1.00 0.00 H new ATOM 365 N GLY A 35 4.033 5.937 -1.517 1.00 0.00 N ATOM 366 CA GLY A 35 5.331 5.328 -1.270 1.00 0.00 C ATOM 367 C GLY A 35 5.299 3.799 -1.185 1.00 0.00 C ATOM 368 O GLY A 35 4.732 3.129 -2.044 1.00 0.00 O ATOM 0 H GLY A 35 3.699 6.478 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.016 5.623 -2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.735 5.725 -0.338 1.00 0.00 H new ATOM 372 N CYS A 36 5.924 3.241 -0.141 1.00 0.00 N ATOM 373 CA CYS A 36 5.916 1.810 0.117 1.00 0.00 C ATOM 374 C CYS A 36 4.758 1.448 1.045 1.00 0.00 C ATOM 375 O CYS A 36 4.866 1.641 2.254 1.00 0.00 O ATOM 376 CB CYS A 36 7.255 1.364 0.708 1.00 0.00 C ATOM 377 SG CYS A 36 7.403 -0.421 0.887 1.00 0.00 S ATOM 0 H CYS A 36 6.450 3.779 0.548 1.00 0.00 H new ATOM 0 HA CYS A 36 5.774 1.283 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.062 1.725 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.386 1.831 1.684 1.00 0.00 H new ATOM 0 HG CYS A 36 8.649 -0.769 0.754 1.00 0.00 H new ATOM 382 N TRP A 37 3.666 0.898 0.495 1.00 0.00 N ATOM 383 CA TRP A 37 2.546 0.415 1.297 1.00 0.00 C ATOM 384 C TRP A 37 2.969 -0.673 2.292 1.00 0.00 C ATOM 385 O TRP A 37 2.427 -0.727 3.394 1.00 0.00 O ATOM 386 CB TRP A 37 1.436 -0.141 0.388 1.00 0.00 C ATOM 387 CG TRP A 37 0.405 0.819 -0.124 1.00 0.00 C ATOM 388 CD1 TRP A 37 -0.162 1.822 0.580 1.00 0.00 C ATOM 389 CD2 TRP A 37 -0.230 0.864 -1.438 1.00 0.00 C ATOM 390 NE1 TRP A 37 -1.088 2.482 -0.198 1.00 0.00 N ATOM 391 CE2 TRP A 37 -1.173 1.933 -1.458 1.00 0.00 C ATOM 392 CE3 TRP A 37 -0.119 0.094 -2.612 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.949 2.232 -2.590 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.883 0.389 -3.752 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.842 1.414 -3.724 1.00 0.00 C ATOM 0 H TRP A 37 3.540 0.779 -0.510 1.00 0.00 H new ATOM 0 HA TRP A 37 2.175 1.269 1.864 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.912 -0.611 -0.472 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.918 -0.928 0.936 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.076 2.071 1.604 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.641 3.278 0.120 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.567 -0.740 -2.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.618 3.080 -2.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.732 -0.178 -4.659 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.493 1.572 -4.571 1.00 0.00 H new ATOM 406 N LYS A 38 3.913 -1.540 1.907 1.00 0.00 N ATOM 407 CA LYS A 38 4.322 -2.685 2.706 1.00 0.00 C ATOM 408 C LYS A 38 5.052 -2.246 3.978 1.00 0.00 C ATOM 409 O LYS A 38 4.476 -2.278 5.063 1.00 0.00 O ATOM 410 CB LYS A 38 5.144 -3.636 1.819 1.00 0.00 C ATOM 411 CG LYS A 38 5.685 -4.878 2.542 1.00 0.00 C ATOM 412 CD LYS A 38 4.557 -5.705 3.171 1.00 0.00 C ATOM 413 CE LYS A 38 5.092 -7.052 3.667 1.00 0.00 C ATOM 414 NZ LYS A 38 4.034 -7.854 4.307 1.00 0.00 N ATOM 0 H LYS A 38 4.415 -1.459 1.023 1.00 0.00 H new ATOM 0 HA LYS A 38 3.447 -3.231 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.523 -3.960 0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.983 -3.083 1.397 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.240 -5.497 1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.387 -4.571 3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.114 -5.155 4.001 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.766 -5.868 2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.514 -7.607 2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.901 -6.883 4.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.432 -8.759 4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.649 -7.334 5.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.273 -8.036 3.621 1.00 0.00 H new ATOM 428 N CYS A 39 6.326 -1.865 3.842 1.00 0.00 N ATOM 429 CA CYS A 39 7.182 -1.501 4.973 1.00 0.00 C ATOM 430 C CYS A 39 6.907 -0.081 5.482 1.00 0.00 C ATOM 431 O CYS A 39 6.918 0.117 6.694 1.00 0.00 O ATOM 432 CB CYS A 39 8.687 -1.757 4.740 1.00 0.00 C ATOM 433 SG CYS A 39 9.236 -2.464 3.166 1.00 0.00 S ATOM 0 H CYS A 39 6.794 -1.800 2.938 1.00 0.00 H new ATOM 0 HA CYS A 39 6.898 -2.190 5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.204 -0.806 4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.033 -2.419 5.534 1.00 0.00 H new ATOM 0 HG CYS A 39 8.581 -1.909 2.189 1.00 0.00 H new ATOM 438 N GLY A 40 6.671 0.898 4.591 1.00 0.00 N ATOM 439 CA GLY A 40 6.291 2.247 5.008 1.00 0.00 C ATOM 440 C GLY A 40 6.999 3.389 4.273 1.00 0.00 C ATOM 441 O GLY A 40 6.332 4.340 3.867 1.00 0.00 O ATOM 0 H GLY A 40 6.738 0.774 3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.216 2.361 4.871 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.489 2.348 6.075 1.00 0.00 H new ATOM 445 N LYS A 41 8.331 3.328 4.127 1.00 0.00 N ATOM 446 CA LYS A 41 9.119 4.419 3.551 1.00 0.00 C ATOM 447 C LYS A 41 8.639 4.847 2.164 1.00 0.00 C ATOM 448 O LYS A 41 8.306 4.011 1.331 1.00 0.00 O ATOM 449 CB LYS A 41 10.604 4.052 3.480 1.00 0.00 C ATOM 450 CG LYS A 41 11.251 3.963 4.864 1.00 0.00 C ATOM 451 CD LYS A 41 12.768 3.799 4.710 1.00 0.00 C ATOM 452 CE LYS A 41 13.461 3.608 6.062 1.00 0.00 C ATOM 453 NZ LYS A 41 13.322 4.789 6.933 1.00 0.00 N ATOM 0 H LYS A 41 8.888 2.520 4.406 1.00 0.00 H new ATOM 0 HA LYS A 41 8.978 5.265 4.223 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.715 3.096 2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.131 4.796 2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.028 4.861 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.838 3.119 5.417 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.978 2.942 4.070 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.179 4.677 4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.039 2.737 6.564 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.519 3.401 5.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.863 4.640 7.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.686 5.629 6.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.319 4.932 7.166 1.00 0.00 H new ATOM 467 N GLU A 42 8.624 6.161 1.923 1.00 0.00 N ATOM 468 CA GLU A 42 8.239 6.756 0.653 1.00 0.00 C ATOM 469 C GLU A 42 9.477 7.176 -0.147 1.00 0.00 C ATOM 470 O GLU A 42 10.599 6.794 0.191 1.00 0.00 O ATOM 471 CB GLU A 42 7.206 7.871 0.901 1.00 0.00 C ATOM 472 CG GLU A 42 7.573 8.854 2.025 1.00 0.00 C ATOM 473 CD GLU A 42 9.003 9.377 1.924 1.00 0.00 C ATOM 474 OE1 GLU A 42 9.224 10.273 1.081 1.00 0.00 O ATOM 475 OE2 GLU A 42 9.847 8.851 2.680 1.00 0.00 O ATOM 0 H GLU A 42 8.887 6.852 2.626 1.00 0.00 H new ATOM 0 HA GLU A 42 7.740 6.025 0.017 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.070 8.433 -0.023 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.247 7.411 1.139 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.882 9.697 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.441 8.360 2.988 1.00 0.00 H new ATOM 482 N GLY A 43 9.267 7.905 -1.250 1.00 0.00 N ATOM 483 CA GLY A 43 10.311 8.293 -2.187 1.00 0.00 C ATOM 484 C GLY A 43 10.408 7.233 -3.283 1.00 0.00 C ATOM 485 O GLY A 43 10.487 7.556 -4.466 1.00 0.00 O ATOM 0 H GLY A 43 8.343 8.246 -1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.085 9.266 -2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.266 8.389 -1.670 1.00 0.00 H new ATOM 489 N HIS A 44 10.375 5.967 -2.857 1.00 0.00 N ATOM 490 CA HIS A 44 10.343 4.770 -3.679 1.00 0.00 C ATOM 491 C HIS A 44 9.005 4.058 -3.441 1.00 0.00 C ATOM 492 O HIS A 44 8.407 4.211 -2.375 1.00 0.00 O ATOM 493 CB HIS A 44 11.537 3.888 -3.295 1.00 0.00 C ATOM 494 CG HIS A 44 11.517 3.438 -1.855 1.00 0.00 C ATOM 495 ND1 HIS A 44 12.209 4.083 -0.839 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.877 2.392 -1.243 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.973 3.402 0.298 1.00 0.00 C ATOM 498 NE2 HIS A 44 11.148 2.367 0.120 1.00 0.00 N ATOM 0 H HIS A 44 10.370 5.745 -1.862 1.00 0.00 H new ATOM 0 HA HIS A 44 10.421 5.005 -4.740 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.552 3.010 -3.941 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.459 4.438 -3.482 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.245 1.680 -1.753 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.405 3.665 1.252 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.799 1.712 0.820 1.00 0.00 H new ATOM 506 N GLN A 45 8.530 3.285 -4.426 1.00 0.00 N ATOM 507 CA GLN A 45 7.261 2.570 -4.321 1.00 0.00 C ATOM 508 C GLN A 45 7.436 1.255 -3.552 1.00 0.00 C ATOM 509 O GLN A 45 8.553 0.842 -3.262 1.00 0.00 O ATOM 510 CB GLN A 45 6.696 2.296 -5.719 1.00 0.00 C ATOM 511 CG GLN A 45 6.225 3.574 -6.427 1.00 0.00 C ATOM 512 CD GLN A 45 5.531 3.254 -7.752 1.00 0.00 C ATOM 513 OE1 GLN A 45 5.870 2.276 -8.417 1.00 0.00 O ATOM 514 NE2 GLN A 45 4.541 4.058 -8.141 1.00 0.00 N ATOM 0 H GLN A 45 9.015 3.141 -5.312 1.00 0.00 H new ATOM 0 HA GLN A 45 6.559 3.195 -3.769 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.459 1.809 -6.326 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.861 1.600 -5.639 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.540 4.120 -5.778 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.079 4.226 -6.610 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.282 4.862 -7.569 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.043 3.869 -9.011 1.00 0.00 H new ATOM 523 N MET A 46 6.334 0.567 -3.234 1.00 0.00 N ATOM 524 CA MET A 46 6.402 -0.749 -2.603 1.00 0.00 C ATOM 525 C MET A 46 7.160 -1.737 -3.483 1.00 0.00 C ATOM 526 O MET A 46 8.035 -2.442 -2.992 1.00 0.00 O ATOM 527 CB MET A 46 5.012 -1.228 -2.167 1.00 0.00 C ATOM 528 CG MET A 46 4.985 -2.677 -1.670 1.00 0.00 C ATOM 529 SD MET A 46 4.819 -3.960 -2.944 1.00 0.00 S ATOM 530 CE MET A 46 3.126 -3.647 -3.514 1.00 0.00 C ATOM 0 H MET A 46 5.386 0.902 -3.405 1.00 0.00 H new ATOM 0 HA MET A 46 6.981 -0.673 -1.683 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.645 -0.575 -1.375 1.00 0.00 H new ATOM 0 HB3 MET A 46 4.324 -1.129 -3.006 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.903 -2.865 -1.112 1.00 0.00 H new ATOM 0 HG3 MET A 46 4.158 -2.783 -0.968 1.00 0.00 H new ATOM 0 HE1 MET A 46 2.762 -4.514 -4.065 1.00 0.00 H new ATOM 0 HE2 MET A 46 2.480 -3.466 -2.655 1.00 0.00 H new ATOM 0 HE3 MET A 46 3.117 -2.773 -4.165 1.00 0.00 H new ATOM 540 N LYS A 47 6.836 -1.755 -4.776 1.00 0.00 N ATOM 541 CA LYS A 47 7.485 -2.514 -5.815 1.00 0.00 C ATOM 542 C LYS A 47 9.006 -2.340 -5.762 1.00 0.00 C ATOM 543 O LYS A 47 9.749 -3.301 -5.579 1.00 0.00 O ATOM 544 CB LYS A 47 6.938 -1.934 -7.118 1.00 0.00 C ATOM 545 CG LYS A 47 5.619 -2.594 -7.529 1.00 0.00 C ATOM 546 CD LYS A 47 5.162 -2.056 -8.890 1.00 0.00 C ATOM 547 CE LYS A 47 3.698 -2.421 -9.152 1.00 0.00 C ATOM 548 NZ LYS A 47 3.231 -1.886 -10.442 1.00 0.00 N ATOM 0 H LYS A 47 6.061 -1.199 -5.136 1.00 0.00 H new ATOM 0 HA LYS A 47 7.292 -3.582 -5.713 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.786 -0.861 -7.002 1.00 0.00 H new ATOM 0 HB3 LYS A 47 7.673 -2.068 -7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.745 -3.675 -7.581 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.855 -2.398 -6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.283 -0.973 -8.918 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.791 -2.467 -9.679 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.585 -3.505 -9.144 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.075 -2.030 -8.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.236 -2.151 -10.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.316 -0.849 -10.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.811 -2.279 -11.211 1.00 0.00 H new ATOM 562 N ASP A 48 9.441 -1.091 -5.940 1.00 0.00 N ATOM 563 CA ASP A 48 10.796 -0.602 -5.913 1.00 0.00 C ATOM 564 C ASP A 48 11.567 -1.046 -4.668 1.00 0.00 C ATOM 565 O ASP A 48 12.682 -1.551 -4.778 1.00 0.00 O ATOM 566 CB ASP A 48 10.650 0.920 -5.892 1.00 0.00 C ATOM 567 CG ASP A 48 10.157 1.563 -7.183 1.00 0.00 C ATOM 568 OD1 ASP A 48 10.130 0.865 -8.219 1.00 0.00 O ATOM 569 OD2 ASP A 48 9.794 2.757 -7.092 1.00 0.00 O ATOM 0 H ASP A 48 8.781 -0.335 -6.123 1.00 0.00 H new ATOM 0 HA ASP A 48 11.356 -0.987 -6.765 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.962 1.188 -5.090 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.617 1.354 -5.640 1.00 0.00 H new ATOM 574 N CYS A 49 10.963 -0.809 -3.498 1.00 0.00 N ATOM 575 CA CYS A 49 11.506 -1.010 -2.160 1.00 0.00 C ATOM 576 C CYS A 49 12.510 -2.156 -1.989 1.00 0.00 C ATOM 577 O CYS A 49 12.246 -3.290 -2.385 1.00 0.00 O ATOM 578 CB CYS A 49 10.377 -1.172 -1.144 1.00 0.00 C ATOM 579 SG CYS A 49 11.012 -0.884 0.510 1.00 0.00 S ATOM 0 H CYS A 49 10.011 -0.445 -3.465 1.00 0.00 H new ATOM 0 HA CYS A 49 12.084 -0.104 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.573 -0.470 -1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.953 -2.174 -1.213 1.00 0.00 H new ATOM 0 HG CYS A 49 10.312 -1.564 1.368 1.00 0.00 H new ATOM 584 N THR A 50 13.642 -1.837 -1.340 1.00 0.00 N ATOM 585 CA THR A 50 14.754 -2.742 -1.063 1.00 0.00 C ATOM 586 C THR A 50 15.044 -2.877 0.441 1.00 0.00 C ATOM 587 O THR A 50 16.040 -3.494 0.810 1.00 0.00 O ATOM 588 CB THR A 50 15.999 -2.241 -1.806 1.00 0.00 C ATOM 589 OG1 THR A 50 16.389 -0.971 -1.321 1.00 0.00 O ATOM 590 CG2 THR A 50 15.729 -2.137 -3.307 1.00 0.00 C ATOM 0 H THR A 50 13.808 -0.897 -0.981 1.00 0.00 H new ATOM 0 HA THR A 50 14.478 -3.736 -1.415 1.00 0.00 H new ATOM 0 HB THR A 50 16.800 -2.960 -1.632 1.00 0.00 H new ATOM 0 HG1 THR A 50 17.185 -0.667 -1.804 1.00 0.00 H new ATOM 0 HG21 THR A 50 16.625 -1.780 -3.814 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.458 -3.118 -3.697 1.00 0.00 H new ATOM 0 HG23 THR A 50 14.911 -1.439 -3.482 1.00 0.00 H new ATOM 598 N GLU A 51 14.183 -2.310 1.299 1.00 0.00 N ATOM 599 CA GLU A 51 14.257 -2.404 2.756 1.00 0.00 C ATOM 600 C GLU A 51 14.353 -3.877 3.168 1.00 0.00 C ATOM 601 O GLU A 51 15.406 -4.352 3.588 1.00 0.00 O ATOM 602 CB GLU A 51 13.009 -1.750 3.373 1.00 0.00 C ATOM 603 CG GLU A 51 13.004 -0.224 3.266 1.00 0.00 C ATOM 604 CD GLU A 51 11.761 0.357 3.936 1.00 0.00 C ATOM 605 OE1 GLU A 51 10.738 0.497 3.228 1.00 0.00 O ATOM 606 OE2 GLU A 51 11.837 0.623 5.153 1.00 0.00 O ATOM 0 H GLU A 51 13.389 -1.754 0.981 1.00 0.00 H new ATOM 0 HA GLU A 51 15.143 -1.881 3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 51 12.121 -2.144 2.879 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.942 -2.033 4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.900 0.182 3.735 1.00 0.00 H new ATOM 0 HG3 GLU A 51 13.031 0.073 2.217 1.00 0.00 H new