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 46 MET CE :methyl -160:sc= -0.179 (180deg=-0.706) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 161:sc= -0.158 (180deg=-0.432) USER MOD Set 2.1: A 36 CYS SG : rot 144:sc= 0.222 USER MOD Set 2.2: A 39 CYS SG : rot 50:sc= 0.486 USER MOD Set 2.3: A 44 HIS : no HE2:sc= 0.866 K(o=2.9,f=-0.044) USER MOD Set 2.4: A 49 CYS SG : rot 83:sc= 1.29 USER MOD Set 3.1: A 15 CYS SG : rot 77:sc= -0.0398 USER MOD Set 3.2: A 18 CYS SG : rot -62:sc= 1.21 USER MOD Set 3.3: A 23 HIS : no HD1:sc= 0.642 K(o=2.1,f=-3.1!) USER MOD Set 3.4: A 28 CYS SG : rot 99:sc= 0.301 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.677 X(o=-0.68,f=-0.64) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00383 USER MOD Single : A 27 ASN : amide:sc= -0.487 K(o=-0.49,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0.788 (180deg=0.754) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.0188) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -11.326 -7.818 -3.291 1.00 0.00 N ATOM 18 CA VAL A 13 -10.112 -7.041 -3.094 1.00 0.00 C ATOM 19 C VAL A 13 -9.964 -6.661 -1.623 1.00 0.00 C ATOM 20 O VAL A 13 -10.956 -6.610 -0.902 1.00 0.00 O ATOM 21 CB VAL A 13 -10.180 -5.743 -3.921 1.00 0.00 C ATOM 22 CG1 VAL A 13 -9.958 -5.979 -5.414 1.00 0.00 C ATOM 23 CG2 VAL A 13 -11.499 -4.984 -3.739 1.00 0.00 C ATOM 0 HA VAL A 13 -9.263 -7.647 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.365 -5.134 -3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.017 -5.029 -5.945 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.974 -6.421 -5.570 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.724 -6.655 -5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.485 -4.079 -4.347 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.329 -5.618 -4.050 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.622 -4.714 -2.690 1.00 0.00 H new ATOM 33 N LYS A 14 -8.721 -6.381 -1.212 1.00 0.00 N ATOM 34 CA LYS A 14 -8.335 -5.877 0.097 1.00 0.00 C ATOM 35 C LYS A 14 -7.544 -4.599 -0.157 1.00 0.00 C ATOM 36 O LYS A 14 -6.491 -4.624 -0.792 1.00 0.00 O ATOM 37 CB LYS A 14 -7.525 -6.885 0.925 1.00 0.00 C ATOM 38 CG LYS A 14 -6.611 -7.797 0.094 1.00 0.00 C ATOM 39 CD LYS A 14 -5.835 -8.793 0.965 1.00 0.00 C ATOM 40 CE LYS A 14 -4.812 -8.108 1.880 1.00 0.00 C ATOM 41 NZ LYS A 14 -3.987 -9.097 2.596 1.00 0.00 N ATOM 0 H LYS A 14 -7.916 -6.510 -1.825 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.225 -5.690 0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.916 -6.339 1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.215 -7.506 1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.211 -8.344 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.907 -7.185 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.538 -9.361 1.574 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.320 -9.507 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.170 -7.456 1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.331 -7.475 2.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.305 -8.603 3.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.599 -9.702 3.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.474 -9.684 1.908 1.00 0.00 H new ATOM 55 N CYS A 15 -8.086 -3.478 0.316 1.00 0.00 N ATOM 56 CA CYS A 15 -7.543 -2.157 0.083 1.00 0.00 C ATOM 57 C CYS A 15 -6.189 -1.972 0.770 1.00 0.00 C ATOM 58 O CYS A 15 -6.090 -2.168 1.976 1.00 0.00 O ATOM 59 CB CYS A 15 -8.547 -1.153 0.640 1.00 0.00 C ATOM 60 SG CYS A 15 -8.024 0.559 0.498 1.00 0.00 S ATOM 0 H CYS A 15 -8.934 -3.472 0.884 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.381 -2.011 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.496 -1.277 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.728 -1.381 1.690 1.00 0.00 H new ATOM 0 HG CYS A 15 -8.185 0.962 -0.728 1.00 0.00 H new ATOM 65 N PHE A 16 -5.153 -1.562 0.029 1.00 0.00 N ATOM 66 CA PHE A 16 -3.855 -1.243 0.615 1.00 0.00 C ATOM 67 C PHE A 16 -3.988 -0.034 1.544 1.00 0.00 C ATOM 68 O PHE A 16 -3.430 -0.014 2.638 1.00 0.00 O ATOM 69 CB PHE A 16 -2.845 -0.914 -0.488 1.00 0.00 C ATOM 70 CG PHE A 16 -2.307 -2.110 -1.241 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.217 -2.832 -0.719 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.862 -2.479 -2.480 1.00 0.00 C ATOM 73 CE1 PHE A 16 -0.618 -3.852 -1.479 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.262 -3.500 -3.234 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.127 -4.168 -2.749 1.00 0.00 C ATOM 0 H PHE A 16 -5.194 -1.444 -0.983 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.507 -2.107 1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.316 -0.237 -1.201 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.007 -0.377 -0.044 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.840 -2.602 0.267 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.745 -1.979 -2.849 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.232 -4.391 -1.087 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.676 -3.773 -4.193 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.646 -4.924 -3.352 1.00 0.00 H new ATOM 85 N ASN A 17 -4.744 0.970 1.086 1.00 0.00 N ATOM 86 CA ASN A 17 -4.914 2.256 1.739 1.00 0.00 C ATOM 87 C ASN A 17 -5.809 2.243 2.993 1.00 0.00 C ATOM 88 O ASN A 17 -5.996 3.297 3.596 1.00 0.00 O ATOM 89 CB ASN A 17 -5.430 3.236 0.677 1.00 0.00 C ATOM 90 CG ASN A 17 -5.319 4.697 1.094 1.00 0.00 C ATOM 91 OD1 ASN A 17 -4.458 5.065 1.887 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.185 5.537 0.529 1.00 0.00 N ATOM 0 H ASN A 17 -5.271 0.898 0.216 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.947 2.565 2.135 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.871 3.086 -0.246 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.473 3.007 0.459 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.149 6.532 0.750 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.884 5.185 -0.125 1.00 0.00 H new ATOM 99 N CYS A 18 -6.376 1.098 3.406 1.00 0.00 N ATOM 100 CA CYS A 18 -7.136 1.024 4.657 1.00 0.00 C ATOM 101 C CYS A 18 -7.256 -0.403 5.215 1.00 0.00 C ATOM 102 O CYS A 18 -7.376 -0.563 6.428 1.00 0.00 O ATOM 103 CB CYS A 18 -8.520 1.679 4.545 1.00 0.00 C ATOM 104 SG CYS A 18 -9.801 0.735 3.689 1.00 0.00 S ATOM 0 H CYS A 18 -6.321 0.218 2.893 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.549 1.598 5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.875 1.898 5.552 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.403 2.635 4.034 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.438 0.529 2.458 1.00 0.00 H new ATOM 109 N GLY A 19 -7.259 -1.430 4.352 1.00 0.00 N ATOM 110 CA GLY A 19 -7.390 -2.837 4.724 1.00 0.00 C ATOM 111 C GLY A 19 -8.771 -3.376 4.365 1.00 0.00 C ATOM 112 O GLY A 19 -8.875 -4.485 3.843 1.00 0.00 O ATOM 0 H GLY A 19 -7.167 -1.294 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.624 -3.423 4.216 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.219 -2.950 5.795 1.00 0.00 H new ATOM 116 N LYS A 20 -9.823 -2.595 4.645 1.00 0.00 N ATOM 117 CA LYS A 20 -11.205 -3.008 4.431 1.00 0.00 C ATOM 118 C LYS A 20 -11.436 -3.407 2.973 1.00 0.00 C ATOM 119 O LYS A 20 -10.979 -2.729 2.052 1.00 0.00 O ATOM 120 CB LYS A 20 -12.183 -1.915 4.876 1.00 0.00 C ATOM 121 CG LYS A 20 -12.137 -1.719 6.393 1.00 0.00 C ATOM 122 CD LYS A 20 -13.155 -0.662 6.834 1.00 0.00 C ATOM 123 CE LYS A 20 -13.120 -0.494 8.357 1.00 0.00 C ATOM 124 NZ LYS A 20 -14.107 0.500 8.817 1.00 0.00 N ATOM 0 H LYS A 20 -9.732 -1.654 5.028 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.394 -3.886 5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.937 -0.977 4.377 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.195 -2.182 4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.347 -2.664 6.893 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.135 -1.414 6.695 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.934 0.290 6.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.155 -0.956 6.516 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.320 -1.453 8.834 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.121 -0.186 8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.055 0.588 9.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.901 1.421 8.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.062 0.193 8.543 1.00 0.00 H new ATOM 138 N GLU A 21 -12.138 -4.529 2.791 1.00 0.00 N ATOM 139 CA GLU A 21 -12.380 -5.152 1.505 1.00 0.00 C ATOM 140 C GLU A 21 -13.518 -4.479 0.733 1.00 0.00 C ATOM 141 O GLU A 21 -14.142 -3.530 1.210 1.00 0.00 O ATOM 142 CB GLU A 21 -12.661 -6.646 1.735 1.00 0.00 C ATOM 143 CG GLU A 21 -11.434 -7.377 2.293 1.00 0.00 C ATOM 144 CD GLU A 21 -11.688 -8.877 2.386 1.00 0.00 C ATOM 145 OE1 GLU A 21 -11.486 -9.550 1.352 1.00 0.00 O ATOM 146 OE2 GLU A 21 -12.084 -9.321 3.485 1.00 0.00 O ATOM 0 H GLU A 21 -12.564 -5.038 3.566 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.493 -5.033 0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.496 -6.756 2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.963 -7.108 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.572 -7.189 1.653 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.190 -6.984 3.280 1.00 0.00 H new ATOM 153 N GLY A 22 -13.767 -4.985 -0.481 1.00 0.00 N ATOM 154 CA GLY A 22 -14.844 -4.540 -1.355 1.00 0.00 C ATOM 155 C GLY A 22 -14.447 -3.360 -2.244 1.00 0.00 C ATOM 156 O GLY A 22 -15.235 -2.952 -3.096 1.00 0.00 O ATOM 0 H GLY A 22 -13.207 -5.734 -0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -15.160 -5.372 -1.985 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.703 -4.256 -0.747 1.00 0.00 H new ATOM 160 N HIS A 23 -13.242 -2.805 -2.057 1.00 0.00 N ATOM 161 CA HIS A 23 -12.745 -1.667 -2.810 1.00 0.00 C ATOM 162 C HIS A 23 -11.215 -1.644 -2.764 1.00 0.00 C ATOM 163 O HIS A 23 -10.609 -2.302 -1.921 1.00 0.00 O ATOM 164 CB HIS A 23 -13.339 -0.385 -2.222 1.00 0.00 C ATOM 165 CG HIS A 23 -12.913 -0.130 -0.801 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.574 -0.669 0.292 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.854 0.566 -0.278 1.00 0.00 C ATOM 168 CE1 HIS A 23 -12.909 -0.276 1.390 1.00 0.00 C ATOM 169 NE2 HIS A 23 -11.849 0.489 1.111 1.00 0.00 N ATOM 0 H HIS A 23 -12.579 -3.148 -1.362 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.046 -1.744 -3.855 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.042 0.462 -2.841 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.427 -0.444 -2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.123 1.102 -0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.200 -0.549 2.394 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.191 0.916 1.763 1.00 0.00 H new ATOM 177 N THR A 24 -10.604 -0.884 -3.681 1.00 0.00 N ATOM 178 CA THR A 24 -9.160 -0.788 -3.845 1.00 0.00 C ATOM 179 C THR A 24 -8.618 0.533 -3.298 1.00 0.00 C ATOM 180 O THR A 24 -9.352 1.349 -2.742 1.00 0.00 O ATOM 181 CB THR A 24 -8.813 -0.963 -5.330 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.574 -0.070 -6.121 1.00 0.00 O ATOM 183 CG2 THR A 24 -9.057 -2.400 -5.755 1.00 0.00 C ATOM 0 H THR A 24 -11.120 -0.306 -4.344 1.00 0.00 H new ATOM 0 HA THR A 24 -8.684 -1.581 -3.269 1.00 0.00 H new ATOM 0 HB THR A 24 -7.758 -0.733 -5.477 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.342 -0.191 -7.065 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.808 -2.515 -6.810 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.432 -3.066 -5.160 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.106 -2.652 -5.600 1.00 0.00 H new ATOM 191 N ALA A 25 -7.305 0.716 -3.455 1.00 0.00 N ATOM 192 CA ALA A 25 -6.538 1.842 -2.958 1.00 0.00 C ATOM 193 C ALA A 25 -7.081 3.187 -3.439 1.00 0.00 C ATOM 194 O ALA A 25 -7.292 4.070 -2.612 1.00 0.00 O ATOM 195 CB ALA A 25 -5.079 1.638 -3.372 1.00 0.00 C ATOM 0 H ALA A 25 -6.726 0.044 -3.959 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.619 1.877 -1.872 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.478 2.472 -3.010 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.705 0.709 -2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.013 1.587 -4.459 1.00 0.00 H new ATOM 201 N ARG A 26 -7.311 3.360 -4.750 1.00 0.00 N ATOM 202 CA ARG A 26 -7.780 4.635 -5.278 1.00 0.00 C ATOM 203 C ARG A 26 -9.248 4.875 -4.917 1.00 0.00 C ATOM 204 O ARG A 26 -9.623 5.997 -4.587 1.00 0.00 O ATOM 205 CB ARG A 26 -7.495 4.753 -6.784 1.00 0.00 C ATOM 206 CG ARG A 26 -8.492 4.044 -7.712 1.00 0.00 C ATOM 207 CD ARG A 26 -8.296 4.466 -9.176 1.00 0.00 C ATOM 208 NE ARG A 26 -7.506 3.497 -9.942 1.00 0.00 N ATOM 209 CZ ARG A 26 -7.227 3.595 -11.252 1.00 0.00 C ATOM 210 NH1 ARG A 26 -7.732 4.592 -11.993 1.00 0.00 N ATOM 211 NH2 ARG A 26 -6.427 2.683 -11.821 1.00 0.00 N ATOM 0 H ARG A 26 -7.179 2.634 -5.454 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.215 5.436 -4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.471 5.810 -7.048 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.500 4.353 -6.978 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.369 2.965 -7.624 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.510 4.275 -7.399 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.271 4.589 -9.648 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.802 5.437 -9.207 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.140 2.687 -9.442 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.338 5.291 -11.563 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.510 4.652 -12.987 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.038 1.925 -11.260 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.208 2.746 -12.815 1.00 0.00 H new ATOM 225 N ASN A 27 -10.062 3.811 -4.964 1.00 0.00 N ATOM 226 CA ASN A 27 -11.474 3.824 -4.605 1.00 0.00 C ATOM 227 C ASN A 27 -11.667 4.319 -3.169 1.00 0.00 C ATOM 228 O ASN A 27 -12.622 5.035 -2.878 1.00 0.00 O ATOM 229 CB ASN A 27 -12.034 2.406 -4.773 1.00 0.00 C ATOM 230 CG ASN A 27 -13.556 2.345 -4.652 1.00 0.00 C ATOM 231 OD1 ASN A 27 -14.114 2.599 -3.589 1.00 0.00 O ATOM 232 ND2 ASN A 27 -14.235 1.968 -5.735 1.00 0.00 N ATOM 0 H ASN A 27 -9.738 2.891 -5.264 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.012 4.510 -5.259 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -11.737 2.017 -5.747 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -11.589 1.755 -4.021 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.251 1.883 -5.696 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -13.739 1.765 -6.603 1.00 0.00 H new ATOM 239 N CYS A 28 -10.751 3.914 -2.281 1.00 0.00 N ATOM 240 CA CYS A 28 -10.777 4.194 -0.854 1.00 0.00 C ATOM 241 C CYS A 28 -11.048 5.665 -0.541 1.00 0.00 C ATOM 242 O CYS A 28 -10.366 6.548 -1.064 1.00 0.00 O ATOM 243 CB CYS A 28 -9.438 3.783 -0.246 1.00 0.00 C ATOM 244 SG CYS A 28 -9.439 3.705 1.559 1.00 0.00 S ATOM 0 H CYS A 28 -9.940 3.359 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.597 3.621 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.156 2.807 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.673 4.490 -0.568 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.594 2.472 1.940 1.00 0.00 H new ATOM 249 N ARG A 29 -12.018 5.914 0.348 1.00 0.00 N ATOM 250 CA ARG A 29 -12.342 7.244 0.845 1.00 0.00 C ATOM 251 C ARG A 29 -11.381 7.608 1.984 1.00 0.00 C ATOM 252 O ARG A 29 -11.787 7.821 3.124 1.00 0.00 O ATOM 253 CB ARG A 29 -13.821 7.296 1.244 1.00 0.00 C ATOM 254 CG ARG A 29 -14.322 8.740 1.381 1.00 0.00 C ATOM 255 CD ARG A 29 -14.611 9.395 0.023 1.00 0.00 C ATOM 256 NE ARG A 29 -15.162 10.745 0.198 1.00 0.00 N ATOM 257 CZ ARG A 29 -15.456 11.588 -0.807 1.00 0.00 C ATOM 258 NH1 ARG A 29 -15.257 11.228 -2.084 1.00 0.00 N ATOM 259 NH2 ARG A 29 -15.953 12.801 -0.529 1.00 0.00 N ATOM 0 H ARG A 29 -12.605 5.180 0.744 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.206 7.997 0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.418 6.773 0.497 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.962 6.771 2.189 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -15.229 8.750 1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.577 9.330 1.914 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.693 9.446 -0.563 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.315 8.781 -0.539 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.334 11.066 1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.879 10.306 -2.301 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.484 11.876 -2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.106 13.080 0.440 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.178 13.446 -1.287 1.00 0.00 H new ATOM 273 N ALA A 30 -10.092 7.672 1.642 1.00 0.00 N ATOM 274 CA ALA A 30 -8.989 8.077 2.499 1.00 0.00 C ATOM 275 C ALA A 30 -7.864 8.518 1.562 1.00 0.00 C ATOM 276 O ALA A 30 -7.729 7.922 0.497 1.00 0.00 O ATOM 277 CB ALA A 30 -8.522 6.895 3.363 1.00 0.00 C ATOM 0 H ALA A 30 -9.778 7.427 0.703 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.286 8.879 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.696 7.213 3.999 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.348 6.551 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.190 6.081 2.718 1.00 0.00 H new ATOM 283 N PRO A 31 -7.071 9.545 1.908 1.00 0.00 N ATOM 284 CA PRO A 31 -5.904 9.959 1.136 1.00 0.00 C ATOM 285 C PRO A 31 -4.984 8.765 0.861 1.00 0.00 C ATOM 286 O PRO A 31 -4.819 7.923 1.742 1.00 0.00 O ATOM 287 CB PRO A 31 -5.189 10.994 2.010 1.00 0.00 C ATOM 288 CG PRO A 31 -6.311 11.586 2.860 1.00 0.00 C ATOM 289 CD PRO A 31 -7.280 10.418 3.049 1.00 0.00 C ATOM 0 HA PRO A 31 -6.186 10.367 0.166 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.419 10.533 2.628 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.698 11.758 1.406 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.937 11.954 3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.791 12.427 2.360 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.083 9.894 3.984 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.311 10.768 3.090 1.00 0.00 H new ATOM 297 N ARG A 32 -4.394 8.676 -0.339 1.00 0.00 N ATOM 298 CA ARG A 32 -3.563 7.535 -0.707 1.00 0.00 C ATOM 299 C ARG A 32 -2.114 7.799 -0.304 1.00 0.00 C ATOM 300 O ARG A 32 -1.672 8.944 -0.215 1.00 0.00 O ATOM 301 CB ARG A 32 -3.659 7.198 -2.203 1.00 0.00 C ATOM 302 CG ARG A 32 -4.937 6.466 -2.632 1.00 0.00 C ATOM 303 CD ARG A 32 -6.234 7.258 -2.469 1.00 0.00 C ATOM 304 NE ARG A 32 -6.263 8.490 -3.268 1.00 0.00 N ATOM 305 CZ ARG A 32 -7.395 9.107 -3.649 1.00 0.00 C ATOM 306 NH1 ARG A 32 -8.597 8.619 -3.309 1.00 0.00 N ATOM 307 NH2 ARG A 32 -7.331 10.223 -4.382 1.00 0.00 N ATOM 0 H ARG A 32 -4.481 9.384 -1.068 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.937 6.666 -0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.583 8.124 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.800 6.585 -2.476 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.836 6.178 -3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.019 5.545 -2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.076 6.627 -2.755 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.368 7.511 -1.417 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.373 8.901 -3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.663 7.767 -2.753 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.446 9.100 -3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.424 10.605 -4.651 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.189 10.693 -4.672 1.00 0.00 H new ATOM 321 N LYS A 33 -1.379 6.709 -0.076 1.00 0.00 N ATOM 322 CA LYS A 33 -0.024 6.693 0.418 1.00 0.00 C ATOM 323 C LYS A 33 0.930 6.755 -0.773 1.00 0.00 C ATOM 324 O LYS A 33 0.787 5.996 -1.729 1.00 0.00 O ATOM 325 CB LYS A 33 0.080 5.376 1.192 1.00 0.00 C ATOM 326 CG LYS A 33 1.477 4.890 1.556 1.00 0.00 C ATOM 327 CD LYS A 33 2.182 5.797 2.559 1.00 0.00 C ATOM 328 CE LYS A 33 3.460 5.119 3.067 1.00 0.00 C ATOM 329 NZ LYS A 33 4.237 5.992 3.964 1.00 0.00 N ATOM 0 H LYS A 33 -1.743 5.771 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 33 0.233 7.535 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.492 5.480 2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.405 4.598 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.409 3.884 1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.079 4.822 0.650 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.427 6.750 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.518 6.014 3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.197 4.202 3.594 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.079 4.832 2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.146 5.539 4.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.410 6.905 3.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.704 6.149 4.843 1.00 0.00 H new ATOM 343 N LYS A 34 1.904 7.668 -0.699 1.00 0.00 N ATOM 344 CA LYS A 34 2.846 7.958 -1.773 1.00 0.00 C ATOM 345 C LYS A 34 4.064 7.044 -1.642 1.00 0.00 C ATOM 346 O LYS A 34 4.556 6.534 -2.648 1.00 0.00 O ATOM 347 CB LYS A 34 3.273 9.429 -1.689 1.00 0.00 C ATOM 348 CG LYS A 34 2.143 10.375 -2.127 1.00 0.00 C ATOM 349 CD LYS A 34 2.493 11.176 -3.390 1.00 0.00 C ATOM 350 CE LYS A 34 2.688 10.293 -4.631 1.00 0.00 C ATOM 351 NZ LYS A 34 2.892 11.109 -5.839 1.00 0.00 N ATOM 0 H LYS A 34 2.059 8.238 0.133 1.00 0.00 H new ATOM 0 HA LYS A 34 2.374 7.780 -2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.569 9.664 -0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.148 9.591 -2.319 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.239 9.794 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.919 11.066 -1.315 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.700 11.898 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.405 11.746 -3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.546 9.637 -4.483 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.817 9.652 -4.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.021 10.486 -6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.062 11.717 -5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.738 11.702 -5.718 1.00 0.00 H new ATOM 365 N GLY A 35 4.527 6.817 -0.407 1.00 0.00 N ATOM 366 CA GLY A 35 5.634 5.924 -0.115 1.00 0.00 C ATOM 367 C GLY A 35 5.239 4.451 -0.253 1.00 0.00 C ATOM 368 O GLY A 35 4.240 4.112 -0.888 1.00 0.00 O ATOM 0 H GLY A 35 4.132 7.259 0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.462 6.141 -0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.991 6.110 0.898 1.00 0.00 H new ATOM 372 N CYS A 36 6.037 3.574 0.364 1.00 0.00 N ATOM 373 CA CYS A 36 5.874 2.132 0.287 1.00 0.00 C ATOM 374 C CYS A 36 4.664 1.688 1.103 1.00 0.00 C ATOM 375 O CYS A 36 4.620 1.933 2.305 1.00 0.00 O ATOM 376 CB CYS A 36 7.148 1.465 0.807 1.00 0.00 C ATOM 377 SG CYS A 36 7.267 -0.315 0.573 1.00 0.00 S ATOM 0 H CYS A 36 6.828 3.860 0.941 1.00 0.00 H new ATOM 0 HA CYS A 36 5.704 1.836 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.003 1.932 0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.235 1.677 1.873 1.00 0.00 H new ATOM 0 HG CYS A 36 8.499 -0.637 0.308 1.00 0.00 H new ATOM 382 N TRP A 37 3.695 1.022 0.466 1.00 0.00 N ATOM 383 CA TRP A 37 2.537 0.472 1.154 1.00 0.00 C ATOM 384 C TRP A 37 2.935 -0.576 2.195 1.00 0.00 C ATOM 385 O TRP A 37 2.498 -0.496 3.341 1.00 0.00 O ATOM 386 CB TRP A 37 1.584 -0.162 0.133 1.00 0.00 C ATOM 387 CG TRP A 37 0.726 0.747 -0.695 1.00 0.00 C ATOM 388 CD1 TRP A 37 0.322 1.993 -0.361 1.00 0.00 C ATOM 389 CD2 TRP A 37 0.110 0.469 -1.987 1.00 0.00 C ATOM 390 NE1 TRP A 37 -0.550 2.478 -1.310 1.00 0.00 N ATOM 391 CE2 TRP A 37 -0.745 1.558 -2.318 1.00 0.00 C ATOM 392 CE3 TRP A 37 0.148 -0.612 -2.894 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.562 1.553 -3.454 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.631 -0.604 -4.066 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.496 0.469 -4.342 1.00 0.00 C ATOM 0 H TRP A 37 3.697 0.853 -0.540 1.00 0.00 H new ATOM 0 HA TRP A 37 2.042 1.292 1.675 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.181 -0.768 -0.548 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.925 -0.843 0.671 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.637 2.530 0.522 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -0.993 3.396 -1.272 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.785 -1.459 -2.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.236 2.375 -3.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.564 -1.429 -4.759 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.106 0.459 -5.233 1.00 0.00 H new ATOM 406 N LYS A 38 3.747 -1.561 1.794 1.00 0.00 N ATOM 407 CA LYS A 38 4.116 -2.687 2.636 1.00 0.00 C ATOM 408 C LYS A 38 4.953 -2.250 3.838 1.00 0.00 C ATOM 409 O LYS A 38 4.461 -2.240 4.964 1.00 0.00 O ATOM 410 CB LYS A 38 4.811 -3.747 1.766 1.00 0.00 C ATOM 411 CG LYS A 38 5.309 -4.976 2.540 1.00 0.00 C ATOM 412 CD LYS A 38 4.200 -5.649 3.357 1.00 0.00 C ATOM 413 CE LYS A 38 4.691 -6.991 3.910 1.00 0.00 C ATOM 414 NZ LYS A 38 3.640 -7.672 4.686 1.00 0.00 N ATOM 0 H LYS A 38 4.167 -1.592 0.865 1.00 0.00 H new ATOM 0 HA LYS A 38 3.220 -3.133 3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.117 -4.077 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.658 -3.285 1.259 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.727 -5.698 1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.117 -4.677 3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.897 -4.998 4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.321 -5.805 2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.009 -7.631 3.087 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.564 -6.828 4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.005 -8.577 5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.355 -7.071 5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.817 -7.849 4.075 1.00 0.00 H new ATOM 428 N CYS A 39 6.224 -1.916 3.597 1.00 0.00 N ATOM 429 CA CYS A 39 7.173 -1.582 4.664 1.00 0.00 C ATOM 430 C CYS A 39 6.981 -0.175 5.240 1.00 0.00 C ATOM 431 O CYS A 39 7.438 0.072 6.353 1.00 0.00 O ATOM 432 CB CYS A 39 8.649 -1.859 4.305 1.00 0.00 C ATOM 433 SG CYS A 39 9.053 -2.555 2.689 1.00 0.00 S ATOM 0 H CYS A 39 6.624 -1.869 2.660 1.00 0.00 H new ATOM 0 HA CYS A 39 6.922 -2.280 5.462 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.191 -0.918 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.048 -2.535 5.061 1.00 0.00 H new ATOM 0 HG CYS A 39 8.457 -1.868 1.760 1.00 0.00 H new ATOM 438 N GLY A 40 6.333 0.747 4.512 1.00 0.00 N ATOM 439 CA GLY A 40 6.014 2.072 5.031 1.00 0.00 C ATOM 440 C GLY A 40 6.974 3.129 4.495 1.00 0.00 C ATOM 441 O GLY A 40 6.544 4.235 4.166 1.00 0.00 O ATOM 0 H GLY A 40 6.020 0.590 3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.992 2.335 4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.058 2.058 6.120 1.00 0.00 H new ATOM 445 N LYS A 41 8.268 2.783 4.424 1.00 0.00 N ATOM 446 CA LYS A 41 9.344 3.688 4.040 1.00 0.00 C ATOM 447 C LYS A 41 9.039 4.417 2.735 1.00 0.00 C ATOM 448 O LYS A 41 8.639 3.806 1.747 1.00 0.00 O ATOM 449 CB LYS A 41 10.670 2.936 3.909 1.00 0.00 C ATOM 450 CG LYS A 41 11.096 2.290 5.225 1.00 0.00 C ATOM 451 CD LYS A 41 12.529 1.754 5.106 1.00 0.00 C ATOM 452 CE LYS A 41 12.991 1.041 6.381 1.00 0.00 C ATOM 453 NZ LYS A 41 13.092 1.959 7.529 1.00 0.00 N ATOM 0 H LYS A 41 8.596 1.841 4.639 1.00 0.00 H new ATOM 0 HA LYS A 41 9.428 4.431 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.576 2.167 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.446 3.625 3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.037 3.019 6.033 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.415 1.478 5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.588 1.063 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.206 2.580 4.888 1.00 0.00 H new ATOM 0 HE2 LYS A 41 12.292 0.239 6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.961 0.576 6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.472 1.447 8.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.726 2.747 7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.149 2.332 7.760 1.00 0.00 H new ATOM 467 N GLU A 42 9.229 5.733 2.754 1.00 0.00 N ATOM 468 CA GLU A 42 8.906 6.630 1.657 1.00 0.00 C ATOM 469 C GLU A 42 10.094 6.859 0.725 1.00 0.00 C ATOM 470 O GLU A 42 11.160 6.266 0.885 1.00 0.00 O ATOM 471 CB GLU A 42 8.250 7.940 2.145 1.00 0.00 C ATOM 472 CG GLU A 42 8.034 8.075 3.661 1.00 0.00 C ATOM 473 CD GLU A 42 9.343 8.235 4.432 1.00 0.00 C ATOM 474 OE1 GLU A 42 9.923 9.339 4.345 1.00 0.00 O ATOM 475 OE2 GLU A 42 9.744 7.245 5.084 1.00 0.00 O ATOM 0 H GLU A 42 9.625 6.216 3.560 1.00 0.00 H new ATOM 0 HA GLU A 42 8.150 6.129 1.052 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.867 8.775 1.812 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.283 8.042 1.652 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.394 8.935 3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.506 7.195 4.028 1.00 0.00 H new ATOM 482 N GLY A 43 9.861 7.701 -0.286 1.00 0.00 N ATOM 483 CA GLY A 43 10.811 7.977 -1.353 1.00 0.00 C ATOM 484 C GLY A 43 10.848 6.853 -2.395 1.00 0.00 C ATOM 485 O GLY A 43 11.682 6.889 -3.296 1.00 0.00 O ATOM 0 H GLY A 43 8.987 8.218 -0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.546 8.915 -1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.806 8.109 -0.927 1.00 0.00 H new ATOM 489 N HIS A 44 9.951 5.862 -2.277 1.00 0.00 N ATOM 490 CA HIS A 44 9.842 4.718 -3.167 1.00 0.00 C ATOM 491 C HIS A 44 8.497 4.034 -2.905 1.00 0.00 C ATOM 492 O HIS A 44 8.015 4.051 -1.773 1.00 0.00 O ATOM 493 CB HIS A 44 11.019 3.757 -2.937 1.00 0.00 C ATOM 494 CG HIS A 44 11.049 3.122 -1.568 1.00 0.00 C ATOM 495 ND1 HIS A 44 11.835 3.586 -0.523 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.387 2.035 -1.058 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.640 2.758 0.520 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.745 1.799 0.267 1.00 0.00 N ATOM 0 H HIS A 44 9.260 5.844 -1.527 1.00 0.00 H new ATOM 0 HA HIS A 44 9.884 5.036 -4.209 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.980 2.969 -3.689 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.951 4.300 -3.092 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.446 4.402 -0.542 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.678 1.438 -1.613 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.154 2.859 1.464 1.00 0.00 H new ATOM 506 N GLN A 45 7.895 3.434 -3.938 1.00 0.00 N ATOM 507 CA GLN A 45 6.657 2.670 -3.813 1.00 0.00 C ATOM 508 C GLN A 45 6.972 1.241 -3.375 1.00 0.00 C ATOM 509 O GLN A 45 8.125 0.827 -3.395 1.00 0.00 O ATOM 510 CB GLN A 45 5.943 2.610 -5.166 1.00 0.00 C ATOM 511 CG GLN A 45 5.516 3.984 -5.686 1.00 0.00 C ATOM 512 CD GLN A 45 4.745 3.848 -6.994 1.00 0.00 C ATOM 513 OE1 GLN A 45 4.664 2.763 -7.566 1.00 0.00 O ATOM 514 NE2 GLN A 45 4.169 4.947 -7.481 1.00 0.00 N ATOM 0 H GLN A 45 8.259 3.468 -4.890 1.00 0.00 H new ATOM 0 HA GLN A 45 6.021 3.158 -3.075 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.602 2.142 -5.897 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.063 1.973 -5.077 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.895 4.483 -4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.395 4.610 -5.839 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.255 5.832 -6.982 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.642 4.903 -8.353 1.00 0.00 H new ATOM 523 N MET A 46 5.945 0.470 -3.011 1.00 0.00 N ATOM 524 CA MET A 46 6.072 -0.941 -2.678 1.00 0.00 C ATOM 525 C MET A 46 6.613 -1.709 -3.882 1.00 0.00 C ATOM 526 O MET A 46 7.504 -2.544 -3.735 1.00 0.00 O ATOM 527 CB MET A 46 4.735 -1.432 -2.120 1.00 0.00 C ATOM 528 CG MET A 46 4.709 -2.928 -1.811 1.00 0.00 C ATOM 529 SD MET A 46 4.522 -4.043 -3.225 1.00 0.00 S ATOM 530 CE MET A 46 2.929 -3.494 -3.892 1.00 0.00 C ATOM 0 H MET A 46 4.989 0.819 -2.940 1.00 0.00 H new ATOM 0 HA MET A 46 6.805 -1.117 -1.890 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.506 -0.878 -1.209 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.947 -1.205 -2.838 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.633 -3.185 -1.294 1.00 0.00 H new ATOM 0 HG3 MET A 46 3.891 -3.118 -1.116 1.00 0.00 H new ATOM 0 HE1 MET A 46 2.507 -4.279 -4.520 1.00 0.00 H new ATOM 0 HE2 MET A 46 2.245 -3.280 -3.071 1.00 0.00 H new ATOM 0 HE3 MET A 46 3.075 -2.593 -4.487 1.00 0.00 H new ATOM 540 N LYS A 47 6.084 -1.395 -5.065 1.00 0.00 N ATOM 541 CA LYS A 47 6.507 -1.881 -6.355 1.00 0.00 C ATOM 542 C LYS A 47 8.025 -1.737 -6.514 1.00 0.00 C ATOM 543 O LYS A 47 8.725 -2.700 -6.817 1.00 0.00 O ATOM 544 CB LYS A 47 5.804 -0.969 -7.362 1.00 0.00 C ATOM 545 CG LYS A 47 4.446 -1.494 -7.833 1.00 0.00 C ATOM 546 CD LYS A 47 4.539 -2.579 -8.923 1.00 0.00 C ATOM 547 CE LYS A 47 4.539 -4.041 -8.453 1.00 0.00 C ATOM 548 NZ LYS A 47 3.428 -4.354 -7.539 1.00 0.00 N ATOM 0 H LYS A 47 5.297 -0.751 -5.139 1.00 0.00 H new ATOM 0 HA LYS A 47 6.264 -2.935 -6.491 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.666 0.014 -6.912 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.451 -0.835 -8.229 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.907 -1.899 -6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.857 -0.660 -8.214 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.702 -2.443 -9.608 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.451 -2.407 -9.495 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.482 -4.696 -9.322 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.484 -4.256 -7.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.282 -5.383 -7.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.656 -4.009 -6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.560 -3.891 -7.876 1.00 0.00 H new ATOM 562 N ASP A 48 8.507 -0.508 -6.317 1.00 0.00 N ATOM 563 CA ASP A 48 9.907 -0.121 -6.413 1.00 0.00 C ATOM 564 C ASP A 48 10.775 -0.828 -5.368 1.00 0.00 C ATOM 565 O ASP A 48 11.876 -1.280 -5.674 1.00 0.00 O ATOM 566 CB ASP A 48 10.025 1.389 -6.171 1.00 0.00 C ATOM 567 CG ASP A 48 9.185 2.258 -7.098 1.00 0.00 C ATOM 568 OD1 ASP A 48 8.894 1.801 -8.225 1.00 0.00 O ATOM 569 OD2 ASP A 48 8.844 3.376 -6.651 1.00 0.00 O ATOM 0 H ASP A 48 7.901 0.276 -6.076 1.00 0.00 H new ATOM 0 HA ASP A 48 10.256 -0.403 -7.407 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.738 1.600 -5.141 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.071 1.678 -6.276 1.00 0.00 H new ATOM 574 N CYS A 49 10.271 -0.872 -4.130 1.00 0.00 N ATOM 575 CA CYS A 49 10.935 -1.368 -2.939 1.00 0.00 C ATOM 576 C CYS A 49 11.685 -2.685 -3.123 1.00 0.00 C ATOM 577 O CYS A 49 11.203 -3.602 -3.783 1.00 0.00 O ATOM 578 CB CYS A 49 9.945 -1.490 -1.778 1.00 0.00 C ATOM 579 SG CYS A 49 10.787 -1.362 -0.192 1.00 0.00 S ATOM 0 H CYS A 49 9.328 -0.539 -3.930 1.00 0.00 H new ATOM 0 HA CYS A 49 11.697 -0.622 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.190 -0.708 -1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.423 -2.445 -1.840 1.00 0.00 H new ATOM 0 HG CYS A 49 10.967 -0.109 0.104 1.00 0.00 H new ATOM 584 N THR A 50 12.858 -2.763 -2.488 1.00 0.00 N ATOM 585 CA THR A 50 13.715 -3.941 -2.425 1.00 0.00 C ATOM 586 C THR A 50 13.713 -4.566 -1.023 1.00 0.00 C ATOM 587 O THR A 50 14.066 -5.736 -0.889 1.00 0.00 O ATOM 588 CB THR A 50 15.140 -3.558 -2.853 1.00 0.00 C ATOM 589 OG1 THR A 50 15.624 -2.494 -2.057 1.00 0.00 O ATOM 590 CG2 THR A 50 15.188 -3.149 -4.329 1.00 0.00 C ATOM 0 H THR A 50 13.250 -1.969 -1.982 1.00 0.00 H new ATOM 0 HA THR A 50 13.323 -4.693 -3.110 1.00 0.00 H new ATOM 0 HB THR A 50 15.771 -4.436 -2.714 1.00 0.00 H new ATOM 0 HG1 THR A 50 16.533 -2.262 -2.339 1.00 0.00 H new ATOM 0 HG21 THR A 50 16.210 -2.884 -4.600 1.00 0.00 H new ATOM 0 HG22 THR A 50 14.852 -3.981 -4.948 1.00 0.00 H new ATOM 0 HG23 THR A 50 14.536 -2.291 -4.490 1.00 0.00 H new ATOM 598 N GLU A 51 13.328 -3.798 0.010 1.00 0.00 N ATOM 599 CA GLU A 51 13.325 -4.197 1.413 1.00 0.00 C ATOM 600 C GLU A 51 12.584 -5.529 1.607 1.00 0.00 C ATOM 601 O GLU A 51 13.211 -6.558 1.847 1.00 0.00 O ATOM 602 CB GLU A 51 12.671 -3.091 2.258 1.00 0.00 C ATOM 603 CG GLU A 51 13.369 -1.724 2.226 1.00 0.00 C ATOM 604 CD GLU A 51 14.612 -1.702 3.109 1.00 0.00 C ATOM 605 OE1 GLU A 51 15.689 -2.064 2.588 1.00 0.00 O ATOM 606 OE2 GLU A 51 14.454 -1.320 4.288 1.00 0.00 O ATOM 0 H GLU A 51 12.998 -2.842 -0.124 1.00 0.00 H new ATOM 0 HA GLU A 51 14.355 -4.340 1.739 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.643 -2.961 1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.625 -3.430 3.293 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.647 -1.482 1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 51 12.674 -0.953 2.558 1.00 0.00 H new