USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 455 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 10 THR OG1 : rot -170:sc= -0.381 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -159:sc= -0.0439 (180deg=-0.491) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 136:sc= 0.0834 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 152:sc= -0.133 (180deg=-0.876) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 105:sc= 0.758 USER MOD Single : A 28 ASN : amide:sc= -7.91! C(o=-7.9!,f=-5.8!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.609 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.614 USER MOD Single : A 39 CYS SG : rot 150:sc= -5.29! USER MOD Single : A 44 HIS : no HE2:sc= -6.55! C(o=-6.6!,f=-13!) USER MOD Single : A 48 LYS NZ :NH3+ -158:sc= -0.0624 (180deg=-0.693) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.257 X(o=-0.26,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.23) USER MOD Single : A 55 SER OG : rot -13:sc= 1.07 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -4.22! K(o=-4.2!,f=-0.47) USER MOD Single : A 58 LYS NZ :NH3+ 156:sc= -0.128 (180deg=-0.721) USER MOD Single : A 59 LYS NZ :NH3+ 153:sc= -1.37 (180deg=-2.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 6.384 6.128 16.115 1.00 0.00 N ATOM 2 CA GLY A 9 6.153 5.694 14.741 1.00 0.00 C ATOM 3 C GLY A 9 7.470 5.370 14.044 1.00 0.00 C ATOM 4 O GLY A 9 8.422 6.147 14.104 1.00 0.00 O ATOM 0 HA2 GLY A 9 5.509 4.815 14.737 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.629 6.476 14.192 1.00 0.00 H new ATOM 8 N THR A 10 7.517 4.217 13.384 1.00 0.00 N ATOM 9 CA THR A 10 8.723 3.800 12.680 1.00 0.00 C ATOM 10 C THR A 10 9.045 4.772 11.548 1.00 0.00 C ATOM 11 O THR A 10 8.291 5.710 11.291 1.00 0.00 O ATOM 12 CB THR A 10 8.534 2.393 12.107 1.00 0.00 C ATOM 13 OG1 THR A 10 9.696 2.022 11.378 1.00 0.00 O ATOM 14 CG2 THR A 10 7.319 2.377 11.179 1.00 0.00 C ATOM 0 H THR A 10 6.740 3.560 13.322 1.00 0.00 H new ATOM 0 HA THR A 10 9.551 3.796 13.388 1.00 0.00 H new ATOM 0 HB THR A 10 8.374 1.686 12.921 1.00 0.00 H new ATOM 0 HG1 THR A 10 9.521 1.196 10.881 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.185 1.375 10.772 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.429 2.662 11.740 1.00 0.00 H new ATOM 0 HG23 THR A 10 7.475 3.082 10.363 1.00 0.00 H new ATOM 22 N LYS A 11 10.168 4.539 10.876 1.00 0.00 N ATOM 23 CA LYS A 11 10.582 5.399 9.773 1.00 0.00 C ATOM 24 C LYS A 11 11.373 4.600 8.741 1.00 0.00 C ATOM 25 O LYS A 11 11.925 5.165 7.796 1.00 0.00 O ATOM 26 CB LYS A 11 11.444 6.547 10.303 1.00 0.00 C ATOM 27 CG LYS A 11 10.587 7.471 11.171 1.00 0.00 C ATOM 28 CD LYS A 11 11.361 8.757 11.465 1.00 0.00 C ATOM 29 CE LYS A 11 10.471 9.722 12.253 1.00 0.00 C ATOM 30 NZ LYS A 11 11.249 10.944 12.600 1.00 0.00 N ATOM 0 H LYS A 11 10.804 3.767 11.074 1.00 0.00 H new ATOM 0 HA LYS A 11 9.690 5.805 9.296 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.276 6.152 10.886 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.874 7.107 9.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.653 7.705 10.660 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.324 6.971 12.103 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.262 8.529 12.035 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.682 9.221 10.533 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.595 9.991 11.662 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.107 9.240 13.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.645 11.600 13.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.071 10.679 13.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.575 11.407 11.728 1.00 0.00 H new ATOM 44 N LYS A 12 11.422 3.287 8.927 1.00 0.00 N ATOM 45 CA LYS A 12 12.147 2.420 8.005 1.00 0.00 C ATOM 46 C LYS A 12 11.574 2.538 6.598 1.00 0.00 C ATOM 47 O LYS A 12 12.314 2.693 5.626 1.00 0.00 O ATOM 48 CB LYS A 12 12.059 0.964 8.472 1.00 0.00 C ATOM 49 CG LYS A 12 12.641 0.839 9.887 1.00 0.00 C ATOM 50 CD LYS A 12 13.170 -0.581 10.117 1.00 0.00 C ATOM 51 CE LYS A 12 11.996 -1.558 10.200 1.00 0.00 C ATOM 52 NZ LYS A 12 11.228 -1.306 11.451 1.00 0.00 N ATOM 0 H LYS A 12 10.972 2.801 9.702 1.00 0.00 H new ATOM 0 HA LYS A 12 13.191 2.733 7.990 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.021 0.632 8.465 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.606 0.318 7.785 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.446 1.561 10.022 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.875 1.074 10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.838 -0.867 9.305 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.753 -0.618 11.037 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.347 -1.438 9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.362 -2.585 10.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.674 -2.152 11.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.887 -1.089 12.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.585 -0.501 11.308 1.00 0.00 H new ATOM 66 N TYR A 13 10.251 2.460 6.496 1.00 0.00 N ATOM 67 CA TYR A 13 9.581 2.553 5.202 1.00 0.00 C ATOM 68 C TYR A 13 8.440 3.565 5.263 1.00 0.00 C ATOM 69 O TYR A 13 7.832 3.769 6.314 1.00 0.00 O ATOM 70 CB TYR A 13 9.033 1.179 4.803 1.00 0.00 C ATOM 71 CG TYR A 13 10.109 0.387 4.095 1.00 0.00 C ATOM 72 CD1 TYR A 13 11.213 -0.096 4.811 1.00 0.00 C ATOM 73 CD2 TYR A 13 10.004 0.138 2.721 1.00 0.00 C ATOM 74 CE1 TYR A 13 12.208 -0.826 4.152 1.00 0.00 C ATOM 75 CE2 TYR A 13 11.000 -0.591 2.063 1.00 0.00 C ATOM 76 CZ TYR A 13 12.102 -1.073 2.777 1.00 0.00 C ATOM 77 OH TYR A 13 13.084 -1.793 2.128 1.00 0.00 O ATOM 0 H TYR A 13 9.623 2.333 7.290 1.00 0.00 H new ATOM 0 HA TYR A 13 10.304 2.886 4.457 1.00 0.00 H new ATOM 0 HB2 TYR A 13 8.695 0.641 5.688 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.167 1.297 4.152 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.295 0.095 5.871 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.153 0.509 2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 13 13.058 -1.199 4.703 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.918 -0.782 1.003 1.00 0.00 H new ATOM 0 HH TYR A 13 12.856 -1.875 1.178 1.00 0.00 H new ATOM 87 N ASP A 14 8.154 4.191 4.126 1.00 0.00 N ATOM 88 CA ASP A 14 7.083 5.179 4.051 1.00 0.00 C ATOM 89 C ASP A 14 6.465 5.184 2.657 1.00 0.00 C ATOM 90 O ASP A 14 7.093 5.617 1.692 1.00 0.00 O ATOM 91 CB ASP A 14 7.631 6.570 4.375 1.00 0.00 C ATOM 92 CG ASP A 14 6.490 7.580 4.426 1.00 0.00 C ATOM 93 OD1 ASP A 14 5.828 7.645 5.448 1.00 0.00 O ATOM 94 OD2 ASP A 14 6.296 8.275 3.442 1.00 0.00 O ATOM 0 H ASP A 14 8.647 4.033 3.247 1.00 0.00 H new ATOM 0 HA ASP A 14 6.315 4.916 4.779 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.154 6.551 5.331 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.359 6.868 3.620 1.00 0.00 H new ATOM 99 N LEU A 15 5.230 4.698 2.560 1.00 0.00 N ATOM 100 CA LEU A 15 4.529 4.646 1.280 1.00 0.00 C ATOM 101 C LEU A 15 3.213 5.412 1.362 1.00 0.00 C ATOM 102 O LEU A 15 2.142 4.844 1.151 1.00 0.00 O ATOM 103 CB LEU A 15 4.244 3.191 0.890 1.00 0.00 C ATOM 104 CG LEU A 15 5.496 2.333 1.104 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.123 0.855 0.988 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.544 2.673 0.039 1.00 0.00 C ATOM 0 H LEU A 15 4.696 4.336 3.350 1.00 0.00 H new ATOM 0 HA LEU A 15 5.165 5.106 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.420 2.801 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.933 3.140 -0.153 1.00 0.00 H new ATOM 0 HG LEU A 15 5.906 2.534 2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.012 0.242 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.378 0.607 1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.713 0.660 -0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.433 2.061 0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.135 2.473 -0.951 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.811 3.727 0.115 1.00 0.00 H new ATOM 118 N SER A 16 3.298 6.706 1.664 1.00 0.00 N ATOM 119 CA SER A 16 2.103 7.537 1.767 1.00 0.00 C ATOM 120 C SER A 16 1.115 7.180 0.662 1.00 0.00 C ATOM 121 O SER A 16 -0.063 6.934 0.921 1.00 0.00 O ATOM 122 CB SER A 16 2.483 9.014 1.656 1.00 0.00 C ATOM 123 OG SER A 16 1.376 9.747 1.150 1.00 0.00 O ATOM 0 H SER A 16 4.174 7.197 1.840 1.00 0.00 H new ATOM 0 HA SER A 16 1.635 7.356 2.735 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.774 9.401 2.633 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.343 9.131 0.997 1.00 0.00 H new ATOM 0 HG SER A 16 1.616 10.695 1.079 1.00 0.00 H new ATOM 129 N LYS A 17 1.612 7.137 -0.570 1.00 0.00 N ATOM 130 CA LYS A 17 0.777 6.792 -1.712 1.00 0.00 C ATOM 131 C LYS A 17 1.662 6.449 -2.906 1.00 0.00 C ATOM 132 O LYS A 17 2.552 7.217 -3.271 1.00 0.00 O ATOM 133 CB LYS A 17 -0.148 7.970 -2.059 1.00 0.00 C ATOM 134 CG LYS A 17 -1.580 7.472 -2.288 1.00 0.00 C ATOM 135 CD LYS A 17 -1.635 6.631 -3.566 1.00 0.00 C ATOM 136 CE LYS A 17 -3.044 6.062 -3.742 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.083 5.200 -4.958 1.00 0.00 N ATOM 0 H LYS A 17 2.585 7.336 -0.801 1.00 0.00 H new ATOM 0 HA LYS A 17 0.163 5.927 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.135 8.702 -1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.216 8.476 -2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.909 6.878 -1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.261 8.319 -2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.368 7.242 -4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.908 5.821 -3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.326 5.482 -2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.766 6.873 -3.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.603 4.325 -4.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.560 5.709 -5.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.112 4.964 -5.248 1.00 0.00 H new ATOM 151 N TRP A 18 1.411 5.291 -3.510 1.00 0.00 N ATOM 152 CA TRP A 18 2.190 4.842 -4.663 1.00 0.00 C ATOM 153 C TRP A 18 1.268 4.624 -5.861 1.00 0.00 C ATOM 154 O TRP A 18 0.048 4.564 -5.711 1.00 0.00 O ATOM 155 CB TRP A 18 2.908 3.528 -4.319 1.00 0.00 C ATOM 156 CG TRP A 18 4.291 3.794 -3.797 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.640 4.817 -2.983 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.511 3.033 -4.037 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.994 4.734 -2.712 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.574 3.651 -3.339 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.795 1.878 -4.788 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.874 3.141 -3.383 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.100 1.363 -4.833 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.136 1.993 -4.134 1.00 0.00 C ATOM 0 H TRP A 18 0.675 4.646 -3.222 1.00 0.00 H new ATOM 0 HA TRP A 18 2.928 5.604 -4.915 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.333 2.979 -3.573 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.965 2.897 -5.206 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.970 5.575 -2.606 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.501 5.393 -2.121 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.004 1.384 -5.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.670 3.630 -2.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.306 0.474 -5.411 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.138 1.592 -4.175 1.00 0.00 H new ATOM 175 N LYS A 19 1.858 4.502 -7.047 1.00 0.00 N ATOM 176 CA LYS A 19 1.075 4.283 -8.260 1.00 0.00 C ATOM 177 C LYS A 19 1.116 2.811 -8.661 1.00 0.00 C ATOM 178 O LYS A 19 2.067 2.098 -8.343 1.00 0.00 O ATOM 179 CB LYS A 19 1.625 5.144 -9.403 1.00 0.00 C ATOM 180 CG LYS A 19 1.966 6.538 -8.874 1.00 0.00 C ATOM 181 CD LYS A 19 0.726 7.159 -8.228 1.00 0.00 C ATOM 182 CE LYS A 19 0.935 8.666 -8.063 1.00 0.00 C ATOM 183 NZ LYS A 19 1.003 9.309 -9.405 1.00 0.00 N ATOM 0 H LYS A 19 2.866 4.550 -7.194 1.00 0.00 H new ATOM 0 HA LYS A 19 0.042 4.567 -8.061 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.514 4.678 -9.829 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.889 5.217 -10.204 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.774 6.474 -8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.320 7.171 -9.688 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.152 6.969 -8.845 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.540 6.699 -7.258 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.118 9.096 -7.483 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.854 8.858 -7.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.674 10.293 -9.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.985 9.295 -9.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.397 8.788 -10.071 1.00 0.00 H new ATOM 197 N TYR A 20 0.077 2.362 -9.354 1.00 0.00 N ATOM 198 CA TYR A 20 0.005 0.973 -9.789 1.00 0.00 C ATOM 199 C TYR A 20 1.236 0.602 -10.614 1.00 0.00 C ATOM 200 O TYR A 20 1.760 -0.509 -10.505 1.00 0.00 O ATOM 201 CB TYR A 20 -1.256 0.753 -10.628 1.00 0.00 C ATOM 202 CG TYR A 20 -1.308 -0.682 -11.093 1.00 0.00 C ATOM 203 CD1 TYR A 20 -0.685 -1.054 -12.289 1.00 0.00 C ATOM 204 CD2 TYR A 20 -1.981 -1.642 -10.326 1.00 0.00 C ATOM 205 CE1 TYR A 20 -0.734 -2.385 -12.720 1.00 0.00 C ATOM 206 CE2 TYR A 20 -2.030 -2.973 -10.757 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.407 -3.344 -11.953 1.00 0.00 C ATOM 208 OH TYR A 20 -1.456 -4.657 -12.379 1.00 0.00 O ATOM 0 H TYR A 20 -0.722 2.935 -9.625 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.030 0.338 -8.904 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.143 0.988 -10.039 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.256 1.425 -11.486 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.166 -0.314 -12.880 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.462 -1.355 -9.402 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.253 -2.672 -13.643 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.549 -3.713 -10.166 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.960 -5.192 -11.731 1.00 0.00 H new ATOM 218 N ALA A 21 1.687 1.538 -11.441 1.00 0.00 N ATOM 219 CA ALA A 21 2.849 1.305 -12.290 1.00 0.00 C ATOM 220 C ALA A 21 4.083 0.967 -11.455 1.00 0.00 C ATOM 221 O ALA A 21 4.637 -0.127 -11.567 1.00 0.00 O ATOM 222 CB ALA A 21 3.133 2.545 -13.137 1.00 0.00 C ATOM 0 H ALA A 21 1.267 2.462 -11.542 1.00 0.00 H new ATOM 0 HA ALA A 21 2.627 0.458 -12.939 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.003 2.363 -13.768 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.268 2.763 -13.764 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.331 3.395 -12.483 1.00 0.00 H new ATOM 228 N GLU A 22 4.517 1.914 -10.628 1.00 0.00 N ATOM 229 CA GLU A 22 5.696 1.698 -9.795 1.00 0.00 C ATOM 230 C GLU A 22 5.495 0.507 -8.864 1.00 0.00 C ATOM 231 O GLU A 22 6.442 -0.215 -8.556 1.00 0.00 O ATOM 232 CB GLU A 22 6.004 2.956 -8.975 1.00 0.00 C ATOM 233 CG GLU A 22 4.859 3.246 -8.003 1.00 0.00 C ATOM 234 CD GLU A 22 5.201 4.467 -7.153 1.00 0.00 C ATOM 235 OE1 GLU A 22 6.359 4.611 -6.799 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.299 5.238 -6.868 1.00 0.00 O ATOM 0 H GLU A 22 4.077 2.827 -10.517 1.00 0.00 H new ATOM 0 HA GLU A 22 6.539 1.484 -10.451 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.934 2.820 -8.423 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.150 3.807 -9.641 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.936 3.423 -8.556 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.686 2.382 -7.362 1.00 0.00 H new ATOM 243 N LEU A 23 4.259 0.304 -8.415 1.00 0.00 N ATOM 244 CA LEU A 23 3.965 -0.807 -7.518 1.00 0.00 C ATOM 245 C LEU A 23 4.354 -2.131 -8.170 1.00 0.00 C ATOM 246 O LEU A 23 5.136 -2.901 -7.615 1.00 0.00 O ATOM 247 CB LEU A 23 2.464 -0.821 -7.177 1.00 0.00 C ATOM 248 CG LEU A 23 2.226 -0.202 -5.793 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.768 0.254 -5.682 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.512 -1.242 -4.704 1.00 0.00 C ATOM 0 H LEU A 23 3.456 0.886 -8.654 1.00 0.00 H new ATOM 0 HA LEU A 23 4.543 -0.679 -6.603 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.908 -0.265 -7.932 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.090 -1.845 -7.194 1.00 0.00 H new ATOM 0 HG LEU A 23 2.891 0.652 -5.664 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.598 0.694 -4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.559 0.996 -6.453 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.108 -0.603 -5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.342 -0.798 -3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.850 -2.098 -4.835 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.549 -1.571 -4.778 1.00 0.00 H new ATOM 262 N ARG A 24 3.802 -2.384 -9.352 1.00 0.00 N ATOM 263 CA ARG A 24 4.097 -3.618 -10.071 1.00 0.00 C ATOM 264 C ARG A 24 5.582 -3.709 -10.402 1.00 0.00 C ATOM 265 O ARG A 24 6.228 -4.726 -10.145 1.00 0.00 O ATOM 266 CB ARG A 24 3.279 -3.679 -11.361 1.00 0.00 C ATOM 267 CG ARG A 24 3.354 -5.089 -11.949 1.00 0.00 C ATOM 268 CD ARG A 24 2.697 -5.102 -13.330 1.00 0.00 C ATOM 269 NE ARG A 24 3.436 -4.246 -14.249 1.00 0.00 N ATOM 270 CZ ARG A 24 2.873 -3.780 -15.359 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.637 -4.088 -15.642 1.00 0.00 N ATOM 272 NH2 ARG A 24 3.555 -3.014 -16.166 1.00 0.00 N ATOM 0 H ARG A 24 3.154 -1.757 -9.829 1.00 0.00 H new ATOM 0 HA ARG A 24 3.830 -4.459 -9.431 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.241 -3.413 -11.159 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.660 -2.953 -12.080 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.394 -5.407 -12.026 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.852 -5.797 -11.289 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.666 -6.121 -13.716 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.665 -4.759 -13.253 1.00 0.00 H new ATOM 0 HE ARG A 24 4.403 -4.000 -14.037 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.103 -4.686 -15.011 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.205 -3.731 -16.494 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.521 -2.772 -15.945 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.122 -2.657 -17.018 1.00 0.00 H new ATOM 286 N ASP A 25 6.119 -2.645 -10.983 1.00 0.00 N ATOM 287 CA ASP A 25 7.527 -2.622 -11.352 1.00 0.00 C ATOM 288 C ASP A 25 8.413 -2.906 -10.143 1.00 0.00 C ATOM 289 O ASP A 25 9.254 -3.803 -10.176 1.00 0.00 O ATOM 290 CB ASP A 25 7.891 -1.259 -11.943 1.00 0.00 C ATOM 291 CG ASP A 25 9.236 -1.342 -12.656 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.298 -1.988 -13.689 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.184 -0.757 -12.159 1.00 0.00 O ATOM 0 H ASP A 25 5.606 -1.793 -11.208 1.00 0.00 H new ATOM 0 HA ASP A 25 7.695 -3.400 -12.097 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.119 -0.939 -12.642 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.935 -0.510 -11.152 1.00 0.00 H new ATOM 298 N THR A 26 8.223 -2.134 -9.079 1.00 0.00 N ATOM 299 CA THR A 26 9.020 -2.309 -7.871 1.00 0.00 C ATOM 300 C THR A 26 8.877 -3.721 -7.311 1.00 0.00 C ATOM 301 O THR A 26 9.833 -4.277 -6.768 1.00 0.00 O ATOM 302 CB THR A 26 8.592 -1.297 -6.809 1.00 0.00 C ATOM 303 OG1 THR A 26 8.474 -0.011 -7.402 1.00 0.00 O ATOM 304 CG2 THR A 26 9.640 -1.254 -5.698 1.00 0.00 C ATOM 0 H THR A 26 7.530 -1.387 -9.028 1.00 0.00 H new ATOM 0 HA THR A 26 10.065 -2.147 -8.136 1.00 0.00 H new ATOM 0 HB THR A 26 7.630 -1.592 -6.389 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.526 0.211 -7.516 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.337 -0.533 -4.939 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.730 -2.241 -5.245 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.602 -0.958 -6.116 1.00 0.00 H new ATOM 312 N ILE A 27 7.685 -4.298 -7.429 1.00 0.00 N ATOM 313 CA ILE A 27 7.456 -5.645 -6.910 1.00 0.00 C ATOM 314 C ILE A 27 8.043 -6.697 -7.852 1.00 0.00 C ATOM 315 O ILE A 27 8.318 -7.823 -7.439 1.00 0.00 O ATOM 316 CB ILE A 27 5.946 -5.883 -6.698 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.715 -6.503 -5.312 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.385 -6.821 -7.776 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.244 -6.902 -5.162 1.00 0.00 C ATOM 0 H ILE A 27 6.875 -3.864 -7.871 1.00 0.00 H new ATOM 0 HA ILE A 27 7.961 -5.737 -5.948 1.00 0.00 H new ATOM 0 HB ILE A 27 5.431 -4.925 -6.768 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.354 -7.377 -5.183 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.989 -5.790 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.319 -6.974 -7.606 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.535 -6.376 -8.760 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.901 -7.780 -7.729 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.085 -7.341 -4.177 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.614 -6.019 -5.271 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.984 -7.630 -5.930 1.00 0.00 H new ATOM 331 N ASN A 28 8.226 -6.326 -9.118 1.00 0.00 N ATOM 332 CA ASN A 28 8.775 -7.255 -10.104 1.00 0.00 C ATOM 333 C ASN A 28 10.236 -6.927 -10.412 1.00 0.00 C ATOM 334 O ASN A 28 10.895 -7.645 -11.165 1.00 0.00 O ATOM 335 CB ASN A 28 7.933 -7.206 -11.391 1.00 0.00 C ATOM 336 CG ASN A 28 8.684 -6.485 -12.506 1.00 0.00 C ATOM 337 OD1 ASN A 28 8.886 -7.043 -13.584 1.00 0.00 O ATOM 338 ND2 ASN A 28 9.112 -5.270 -12.308 1.00 0.00 N ATOM 0 H ASN A 28 8.005 -5.399 -9.482 1.00 0.00 H new ATOM 0 HA ASN A 28 8.737 -8.262 -9.689 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.688 -8.219 -11.709 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.990 -6.697 -11.194 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.615 -4.780 -13.047 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.943 -4.809 -11.414 1.00 0.00 H new ATOM 345 N THR A 29 10.742 -5.846 -9.821 1.00 0.00 N ATOM 346 CA THR A 29 12.132 -5.442 -10.039 1.00 0.00 C ATOM 347 C THR A 29 12.920 -5.521 -8.738 1.00 0.00 C ATOM 348 O THR A 29 14.015 -6.082 -8.696 1.00 0.00 O ATOM 349 CB THR A 29 12.193 -4.010 -10.583 1.00 0.00 C ATOM 350 OG1 THR A 29 11.443 -3.153 -9.735 1.00 0.00 O ATOM 351 CG2 THR A 29 11.616 -3.956 -12.006 1.00 0.00 C ATOM 0 H THR A 29 10.217 -5.238 -9.193 1.00 0.00 H new ATOM 0 HA THR A 29 12.573 -6.123 -10.767 1.00 0.00 H new ATOM 0 HB THR A 29 13.233 -3.684 -10.612 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.563 -3.549 -9.566 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.665 -2.933 -12.380 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.195 -4.610 -12.658 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.578 -4.287 -11.990 1.00 0.00 H new ATOM 359 N SER A 30 12.354 -4.959 -7.674 1.00 0.00 N ATOM 360 CA SER A 30 13.011 -4.974 -6.372 1.00 0.00 C ATOM 361 C SER A 30 12.557 -6.187 -5.566 1.00 0.00 C ATOM 362 O SER A 30 11.593 -6.860 -5.932 1.00 0.00 O ATOM 363 CB SER A 30 12.684 -3.686 -5.609 1.00 0.00 C ATOM 364 OG SER A 30 13.771 -2.779 -5.735 1.00 0.00 O ATOM 0 H SER A 30 11.448 -4.491 -7.687 1.00 0.00 H new ATOM 0 HA SER A 30 14.089 -5.036 -6.522 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.773 -3.237 -6.004 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.500 -3.909 -4.558 1.00 0.00 H new ATOM 0 HG SER A 30 13.566 -1.953 -5.250 1.00 0.00 H new ATOM 370 N CYS A 31 13.255 -6.461 -4.469 1.00 0.00 N ATOM 371 CA CYS A 31 12.907 -7.598 -3.624 1.00 0.00 C ATOM 372 C CYS A 31 13.455 -7.411 -2.214 1.00 0.00 C ATOM 373 O CYS A 31 14.657 -7.224 -2.021 1.00 0.00 O ATOM 374 CB CYS A 31 13.471 -8.885 -4.226 1.00 0.00 C ATOM 375 SG CYS A 31 12.884 -10.305 -3.269 1.00 0.00 S ATOM 0 H CYS A 31 14.056 -5.918 -4.146 1.00 0.00 H new ATOM 0 HA CYS A 31 11.820 -7.666 -3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.159 -8.980 -5.266 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.561 -8.855 -4.221 1.00 0.00 H new ATOM 0 HG CYS A 31 13.361 -11.401 -3.781 1.00 0.00 H new ATOM 381 N ASP A 32 12.563 -7.470 -1.232 1.00 0.00 N ATOM 382 CA ASP A 32 12.956 -7.314 0.163 1.00 0.00 C ATOM 383 C ASP A 32 11.758 -7.559 1.074 1.00 0.00 C ATOM 384 O ASP A 32 10.672 -7.032 0.837 1.00 0.00 O ATOM 385 CB ASP A 32 13.514 -5.905 0.404 1.00 0.00 C ATOM 386 CG ASP A 32 14.623 -5.949 1.453 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.301 -6.105 2.620 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.776 -5.825 1.073 1.00 0.00 O ATOM 0 H ASP A 32 11.565 -7.624 -1.376 1.00 0.00 H new ATOM 0 HA ASP A 32 13.733 -8.044 0.390 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.902 -5.495 -0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.715 -5.242 0.736 1.00 0.00 H new ATOM 393 N ILE A 33 11.961 -8.364 2.112 1.00 0.00 N ATOM 394 CA ILE A 33 10.886 -8.674 3.048 1.00 0.00 C ATOM 395 C ILE A 33 10.026 -7.439 3.311 1.00 0.00 C ATOM 396 O ILE A 33 8.802 -7.534 3.409 1.00 0.00 O ATOM 397 CB ILE A 33 11.476 -9.177 4.371 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.722 -8.350 4.726 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.863 -10.651 4.230 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.865 -8.258 6.247 1.00 0.00 C ATOM 0 H ILE A 33 12.853 -8.811 2.325 1.00 0.00 H new ATOM 0 HA ILE A 33 10.260 -9.450 2.608 1.00 0.00 H new ATOM 0 HB ILE A 33 10.734 -9.071 5.162 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.611 -8.811 4.295 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.641 -7.351 4.298 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.282 -11.009 5.170 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.978 -11.237 3.981 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.604 -10.758 3.438 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.749 -7.671 6.494 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.981 -7.778 6.667 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.966 -9.260 6.664 1.00 0.00 H new ATOM 412 N GLU A 34 10.673 -6.284 3.427 1.00 0.00 N ATOM 413 CA GLU A 34 9.956 -5.041 3.687 1.00 0.00 C ATOM 414 C GLU A 34 9.241 -4.546 2.432 1.00 0.00 C ATOM 415 O GLU A 34 8.046 -4.254 2.464 1.00 0.00 O ATOM 416 CB GLU A 34 10.934 -3.968 4.179 1.00 0.00 C ATOM 417 CG GLU A 34 12.059 -4.625 4.987 1.00 0.00 C ATOM 418 CD GLU A 34 12.661 -3.619 5.963 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.936 -3.156 6.828 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.839 -3.326 5.831 1.00 0.00 O ATOM 0 H GLU A 34 11.685 -6.183 3.346 1.00 0.00 H new ATOM 0 HA GLU A 34 9.208 -5.235 4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.351 -3.426 3.330 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.409 -3.239 4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.671 -5.485 5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.831 -4.997 4.314 1.00 0.00 H new ATOM 427 N LEU A 35 9.978 -4.446 1.329 1.00 0.00 N ATOM 428 CA LEU A 35 9.390 -3.977 0.077 1.00 0.00 C ATOM 429 C LEU A 35 8.157 -4.808 -0.270 1.00 0.00 C ATOM 430 O LEU A 35 7.082 -4.266 -0.528 1.00 0.00 O ATOM 431 CB LEU A 35 10.418 -4.082 -1.063 1.00 0.00 C ATOM 432 CG LEU A 35 10.231 -2.945 -2.087 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.742 -2.725 -2.387 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.831 -1.640 -1.548 1.00 0.00 C ATOM 0 H LEU A 35 10.969 -4.680 1.275 1.00 0.00 H new ATOM 0 HA LEU A 35 9.096 -2.935 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.427 -4.043 -0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.315 -5.045 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 35 10.743 -3.232 -3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.632 -1.918 -3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.314 -3.641 -2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.221 -2.460 -1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.692 -0.846 -2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.332 -1.367 -0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.896 -1.779 -1.361 1.00 0.00 H new ATOM 446 N LEU A 36 8.324 -6.126 -0.279 1.00 0.00 N ATOM 447 CA LEU A 36 7.222 -7.027 -0.603 1.00 0.00 C ATOM 448 C LEU A 36 6.125 -6.946 0.456 1.00 0.00 C ATOM 449 O LEU A 36 4.955 -6.749 0.130 1.00 0.00 O ATOM 450 CB LEU A 36 7.735 -8.465 -0.706 1.00 0.00 C ATOM 451 CG LEU A 36 8.980 -8.503 -1.598 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.445 -9.952 -1.761 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.647 -7.915 -2.975 1.00 0.00 C ATOM 0 H LEU A 36 9.206 -6.593 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 36 6.802 -6.722 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.974 -8.849 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.959 -9.110 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 36 9.773 -7.914 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.331 -9.981 -2.396 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.685 -10.369 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.650 -10.540 -2.221 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.535 -7.943 -3.607 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.853 -8.500 -3.438 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.317 -6.883 -2.860 1.00 0.00 H new ATOM 465 N ALA A 37 6.505 -7.101 1.721 1.00 0.00 N ATOM 466 CA ALA A 37 5.529 -7.040 2.804 1.00 0.00 C ATOM 467 C ALA A 37 4.715 -5.756 2.708 1.00 0.00 C ATOM 468 O ALA A 37 3.485 -5.782 2.763 1.00 0.00 O ATOM 469 CB ALA A 37 6.237 -7.097 4.158 1.00 0.00 C ATOM 0 H ALA A 37 7.466 -7.267 2.019 1.00 0.00 H new ATOM 0 HA ALA A 37 4.860 -7.896 2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.498 -7.051 4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.798 -8.028 4.236 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.921 -6.253 4.247 1.00 0.00 H new ATOM 475 N ALA A 38 5.410 -4.633 2.560 1.00 0.00 N ATOM 476 CA ALA A 38 4.741 -3.343 2.451 1.00 0.00 C ATOM 477 C ALA A 38 3.858 -3.308 1.207 1.00 0.00 C ATOM 478 O ALA A 38 2.704 -2.883 1.266 1.00 0.00 O ATOM 479 CB ALA A 38 5.779 -2.220 2.384 1.00 0.00 C ATOM 0 H ALA A 38 6.428 -4.590 2.513 1.00 0.00 H new ATOM 0 HA ALA A 38 4.114 -3.199 3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.271 -1.259 2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.388 -2.233 3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.418 -2.367 1.514 1.00 0.00 H new ATOM 485 N CYS A 39 4.406 -3.762 0.085 1.00 0.00 N ATOM 486 CA CYS A 39 3.653 -3.782 -1.165 1.00 0.00 C ATOM 487 C CYS A 39 2.355 -4.561 -0.984 1.00 0.00 C ATOM 488 O CYS A 39 1.273 -4.072 -1.310 1.00 0.00 O ATOM 489 CB CYS A 39 4.486 -4.431 -2.273 1.00 0.00 C ATOM 490 SG CYS A 39 3.751 -4.050 -3.882 1.00 0.00 S ATOM 0 H CYS A 39 5.359 -4.118 0.014 1.00 0.00 H new ATOM 0 HA CYS A 39 3.420 -2.755 -1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.512 -4.064 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.528 -5.510 -2.127 1.00 0.00 H new ATOM 0 HG CYS A 39 4.684 -4.007 -4.786 1.00 0.00 H new ATOM 496 N ARG A 40 2.473 -5.776 -0.461 1.00 0.00 N ATOM 497 CA ARG A 40 1.306 -6.621 -0.236 1.00 0.00 C ATOM 498 C ARG A 40 0.278 -5.892 0.621 1.00 0.00 C ATOM 499 O ARG A 40 -0.908 -5.861 0.293 1.00 0.00 O ATOM 500 CB ARG A 40 1.728 -7.917 0.461 1.00 0.00 C ATOM 501 CG ARG A 40 0.578 -8.923 0.413 1.00 0.00 C ATOM 502 CD ARG A 40 1.049 -10.262 0.985 1.00 0.00 C ATOM 503 NE ARG A 40 -0.006 -11.262 0.864 1.00 0.00 N ATOM 504 CZ ARG A 40 -0.973 -11.356 1.773 1.00 0.00 C ATOM 505 NH1 ARG A 40 -0.989 -10.544 2.795 1.00 0.00 N ATOM 506 NH2 ARG A 40 -1.905 -12.259 1.642 1.00 0.00 N ATOM 0 H ARG A 40 3.361 -6.197 -0.186 1.00 0.00 H new ATOM 0 HA ARG A 40 0.857 -6.857 -1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.609 -8.334 -0.026 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.003 -7.712 1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.271 -8.549 0.985 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.237 -9.054 -0.614 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.941 -10.598 0.456 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.326 -10.141 2.032 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.002 -11.900 0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.260 -9.838 2.897 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.730 -10.616 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.892 -12.893 0.843 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.646 -12.331 2.339 1.00 0.00 H new ATOM 520 N GLU A 41 0.741 -5.307 1.722 1.00 0.00 N ATOM 521 CA GLU A 41 -0.148 -4.579 2.619 1.00 0.00 C ATOM 522 C GLU A 41 -0.922 -3.509 1.855 1.00 0.00 C ATOM 523 O GLU A 41 -2.138 -3.383 2.000 1.00 0.00 O ATOM 524 CB GLU A 41 0.661 -3.924 3.739 1.00 0.00 C ATOM 525 CG GLU A 41 1.164 -4.999 4.704 1.00 0.00 C ATOM 526 CD GLU A 41 0.017 -5.491 5.580 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.492 -4.698 6.355 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.336 -6.653 5.464 1.00 0.00 O ATOM 0 H GLU A 41 1.719 -5.323 2.012 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.857 -5.286 3.050 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.504 -3.375 3.319 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.044 -3.202 4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.588 -5.832 4.144 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.962 -4.595 5.328 1.00 0.00 H new ATOM 535 N GLU A 42 -0.207 -2.738 1.041 1.00 0.00 N ATOM 536 CA GLU A 42 -0.836 -1.680 0.258 1.00 0.00 C ATOM 537 C GLU A 42 -1.914 -2.257 -0.654 1.00 0.00 C ATOM 538 O GLU A 42 -3.015 -1.713 -0.749 1.00 0.00 O ATOM 539 CB GLU A 42 0.218 -0.960 -0.586 1.00 0.00 C ATOM 540 CG GLU A 42 1.169 -0.191 0.335 1.00 0.00 C ATOM 541 CD GLU A 42 0.442 0.991 0.966 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.568 1.401 0.419 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.906 1.470 1.987 1.00 0.00 O ATOM 0 H GLU A 42 0.800 -2.825 0.907 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.299 -0.971 0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.776 -1.681 -1.183 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.264 -0.275 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.549 -0.853 1.114 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.031 0.162 -0.231 1.00 0.00 H new ATOM 550 N PHE A 43 -1.593 -3.361 -1.321 1.00 0.00 N ATOM 551 CA PHE A 43 -2.547 -4.000 -2.221 1.00 0.00 C ATOM 552 C PHE A 43 -3.812 -4.393 -1.462 1.00 0.00 C ATOM 553 O PHE A 43 -4.920 -4.032 -1.855 1.00 0.00 O ATOM 554 CB PHE A 43 -1.909 -5.246 -2.858 1.00 0.00 C ATOM 555 CG PHE A 43 -1.608 -4.982 -4.318 1.00 0.00 C ATOM 556 CD1 PHE A 43 -0.731 -3.949 -4.673 1.00 0.00 C ATOM 557 CD2 PHE A 43 -2.202 -5.769 -5.311 1.00 0.00 C ATOM 558 CE1 PHE A 43 -0.451 -3.704 -6.023 1.00 0.00 C ATOM 559 CE2 PHE A 43 -1.921 -5.524 -6.660 1.00 0.00 C ATOM 560 CZ PHE A 43 -1.047 -4.492 -7.016 1.00 0.00 C ATOM 0 H PHE A 43 -0.689 -3.828 -1.257 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.816 -3.294 -3.006 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.992 -5.506 -2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -2.583 -6.098 -2.765 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.271 -3.342 -3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.877 -6.566 -5.036 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.224 -2.908 -6.299 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.379 -6.132 -7.426 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.831 -4.302 -8.057 1.00 0.00 H new ATOM 570 N HIS A 44 -3.636 -5.132 -0.372 1.00 0.00 N ATOM 571 CA HIS A 44 -4.772 -5.565 0.434 1.00 0.00 C ATOM 572 C HIS A 44 -5.646 -4.373 0.805 1.00 0.00 C ATOM 573 O HIS A 44 -6.871 -4.424 0.677 1.00 0.00 O ATOM 574 CB HIS A 44 -4.275 -6.254 1.708 1.00 0.00 C ATOM 575 CG HIS A 44 -3.735 -7.616 1.365 1.00 0.00 C ATOM 576 ND1 HIS A 44 -3.069 -7.869 0.176 1.00 0.00 N ATOM 577 CD2 HIS A 44 -3.756 -8.809 2.044 1.00 0.00 C ATOM 578 CE1 HIS A 44 -2.720 -9.169 0.176 1.00 0.00 C ATOM 579 NE2 HIS A 44 -3.115 -9.787 1.292 1.00 0.00 N ATOM 0 H HIS A 44 -2.727 -5.441 -0.028 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.365 -6.269 -0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.499 -5.652 2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.090 -6.345 2.426 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -2.878 -7.193 -0.564 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.203 -8.964 3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.186 -9.653 -0.628 1.00 0.00 H new ATOM 587 N ARG A 45 -5.010 -3.299 1.262 1.00 0.00 N ATOM 588 CA ARG A 45 -5.740 -2.098 1.647 1.00 0.00 C ATOM 589 C ARG A 45 -6.398 -1.457 0.430 1.00 0.00 C ATOM 590 O ARG A 45 -7.508 -0.929 0.518 1.00 0.00 O ATOM 591 CB ARG A 45 -4.787 -1.096 2.301 1.00 0.00 C ATOM 592 CG ARG A 45 -5.546 0.192 2.629 1.00 0.00 C ATOM 593 CD ARG A 45 -4.709 1.047 3.583 1.00 0.00 C ATOM 594 NE ARG A 45 -5.263 2.394 3.670 1.00 0.00 N ATOM 595 CZ ARG A 45 -6.408 2.628 4.303 1.00 0.00 C ATOM 596 NH1 ARG A 45 -7.058 1.643 4.858 1.00 0.00 N ATOM 597 NH2 ARG A 45 -6.881 3.842 4.368 1.00 0.00 N ATOM 0 H ARG A 45 -3.998 -3.236 1.374 1.00 0.00 H new ATOM 0 HA ARG A 45 -6.516 -2.380 2.359 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.362 -1.522 3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.955 -0.880 1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.755 0.747 1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.507 -0.045 3.084 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.690 0.589 4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.678 1.092 3.233 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.762 3.170 3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.688 0.694 4.806 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.937 1.822 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.372 4.612 3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.760 4.022 4.854 1.00 0.00 H new ATOM 611 N ARG A 46 -5.709 -1.504 -0.705 1.00 0.00 N ATOM 612 CA ARG A 46 -6.233 -0.922 -1.935 1.00 0.00 C ATOM 613 C ARG A 46 -7.464 -1.688 -2.413 1.00 0.00 C ATOM 614 O ARG A 46 -8.488 -1.090 -2.745 1.00 0.00 O ATOM 615 CB ARG A 46 -5.159 -0.948 -3.025 1.00 0.00 C ATOM 616 CG ARG A 46 -5.750 -0.426 -4.338 1.00 0.00 C ATOM 617 CD ARG A 46 -4.619 -0.083 -5.312 1.00 0.00 C ATOM 618 NE ARG A 46 -5.114 -0.100 -6.684 1.00 0.00 N ATOM 619 CZ ARG A 46 -5.990 0.806 -7.111 1.00 0.00 C ATOM 620 NH1 ARG A 46 -6.418 1.732 -6.299 1.00 0.00 N ATOM 621 NH2 ARG A 46 -6.420 0.766 -8.343 1.00 0.00 N ATOM 0 H ARG A 46 -4.790 -1.937 -0.799 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.519 0.110 -1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.309 -0.334 -2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.787 -1.964 -3.160 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.406 -1.178 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.360 0.457 -4.148 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.212 0.900 -5.077 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.805 -0.799 -5.202 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.783 -0.819 -7.327 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.081 1.762 -5.337 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.089 2.427 -6.626 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.084 0.041 -8.977 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.092 1.460 -8.672 1.00 0.00 H new ATOM 635 N LEU A 47 -7.359 -3.011 -2.448 1.00 0.00 N ATOM 636 CA LEU A 47 -8.473 -3.844 -2.890 1.00 0.00 C ATOM 637 C LEU A 47 -9.621 -3.772 -1.887 1.00 0.00 C ATOM 638 O LEU A 47 -10.791 -3.869 -2.260 1.00 0.00 O ATOM 639 CB LEU A 47 -8.011 -5.301 -3.044 1.00 0.00 C ATOM 640 CG LEU A 47 -7.459 -5.529 -4.455 1.00 0.00 C ATOM 641 CD1 LEU A 47 -6.178 -4.715 -4.646 1.00 0.00 C ATOM 642 CD2 LEU A 47 -7.147 -7.017 -4.642 1.00 0.00 C ATOM 0 H LEU A 47 -6.522 -3.528 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 47 -8.822 -3.474 -3.854 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.244 -5.528 -2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -8.845 -5.977 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 47 -8.200 -5.213 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -5.789 -4.880 -5.651 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -6.396 -3.656 -4.511 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -5.435 -5.029 -3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -6.754 -7.183 -5.645 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -6.406 -7.329 -3.906 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.059 -7.599 -4.508 1.00 0.00 H new ATOM 654 N LYS A 48 -9.280 -3.604 -0.613 1.00 0.00 N ATOM 655 CA LYS A 48 -10.293 -3.525 0.433 1.00 0.00 C ATOM 656 C LYS A 48 -11.132 -2.259 0.285 1.00 0.00 C ATOM 657 O LYS A 48 -12.360 -2.321 0.239 1.00 0.00 O ATOM 658 CB LYS A 48 -9.624 -3.538 1.809 1.00 0.00 C ATOM 659 CG LYS A 48 -10.689 -3.726 2.892 1.00 0.00 C ATOM 660 CD LYS A 48 -10.010 -3.918 4.250 1.00 0.00 C ATOM 661 CE LYS A 48 -11.040 -4.400 5.271 1.00 0.00 C ATOM 662 NZ LYS A 48 -12.330 -3.685 5.052 1.00 0.00 N ATOM 0 H LYS A 48 -8.319 -3.521 -0.282 1.00 0.00 H new ATOM 0 HA LYS A 48 -10.949 -4.390 0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.891 -4.343 1.861 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.085 -2.605 1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -11.348 -2.858 2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.311 -4.591 2.659 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -9.200 -4.643 4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.565 -2.980 4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.187 -5.476 5.175 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -10.678 -4.217 6.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.895 -3.713 5.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.139 -2.696 4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.857 -4.147 4.283 1.00 0.00 H new ATOM 676 N VAL A 49 -10.465 -1.112 0.214 1.00 0.00 N ATOM 677 CA VAL A 49 -11.167 0.159 0.074 1.00 0.00 C ATOM 678 C VAL A 49 -11.766 0.291 -1.322 1.00 0.00 C ATOM 679 O VAL A 49 -12.859 0.830 -1.490 1.00 0.00 O ATOM 680 CB VAL A 49 -10.210 1.325 0.333 1.00 0.00 C ATOM 681 CG1 VAL A 49 -9.530 1.142 1.693 1.00 0.00 C ATOM 682 CG2 VAL A 49 -9.146 1.367 -0.768 1.00 0.00 C ATOM 0 H VAL A 49 -9.449 -1.036 0.251 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.972 0.185 0.808 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.772 2.259 0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.849 1.974 1.874 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.286 1.115 2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.970 0.207 1.697 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.464 2.197 -0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -8.586 0.432 -0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.629 1.502 -1.736 1.00 0.00 H new ATOM 692 N TYR A 50 -11.042 -0.203 -2.322 1.00 0.00 N ATOM 693 CA TYR A 50 -11.517 -0.131 -3.700 1.00 0.00 C ATOM 694 C TYR A 50 -12.797 -0.943 -3.870 1.00 0.00 C ATOM 695 O TYR A 50 -13.719 -0.526 -4.570 1.00 0.00 O ATOM 696 CB TYR A 50 -10.442 -0.661 -4.652 1.00 0.00 C ATOM 697 CG TYR A 50 -10.957 -0.606 -6.071 1.00 0.00 C ATOM 698 CD1 TYR A 50 -10.975 0.612 -6.762 1.00 0.00 C ATOM 699 CD2 TYR A 50 -11.414 -1.773 -6.696 1.00 0.00 C ATOM 700 CE1 TYR A 50 -11.452 0.662 -8.077 1.00 0.00 C ATOM 701 CE2 TYR A 50 -11.890 -1.722 -8.011 1.00 0.00 C ATOM 702 CZ TYR A 50 -11.909 -0.504 -8.703 1.00 0.00 C ATOM 703 OH TYR A 50 -12.378 -0.454 -9.999 1.00 0.00 O ATOM 0 H TYR A 50 -10.134 -0.653 -2.207 1.00 0.00 H new ATOM 0 HA TYR A 50 -11.729 0.912 -3.937 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -9.534 -0.066 -4.560 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -10.180 -1.686 -4.388 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.621 1.512 -6.281 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -11.399 -2.712 -6.163 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.468 1.601 -8.610 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -12.243 -2.622 -8.493 1.00 0.00 H new ATOM 0 HH TYR A 50 -12.655 -1.351 -10.282 1.00 0.00 H new ATOM 713 N HIS A 51 -12.846 -2.105 -3.224 1.00 0.00 N ATOM 714 CA HIS A 51 -14.019 -2.967 -3.313 1.00 0.00 C ATOM 715 C HIS A 51 -15.115 -2.481 -2.368 1.00 0.00 C ATOM 716 O HIS A 51 -16.304 -2.657 -2.640 1.00 0.00 O ATOM 717 CB HIS A 51 -13.640 -4.405 -2.961 1.00 0.00 C ATOM 718 CG HIS A 51 -14.821 -5.307 -3.188 1.00 0.00 C ATOM 719 ND1 HIS A 51 -14.992 -6.017 -4.366 1.00 0.00 N ATOM 720 CD2 HIS A 51 -15.900 -5.623 -2.400 1.00 0.00 C ATOM 721 CE1 HIS A 51 -16.134 -6.720 -4.255 1.00 0.00 C ATOM 722 NE2 HIS A 51 -16.727 -6.515 -3.076 1.00 0.00 N ATOM 0 H HIS A 51 -12.094 -2.468 -2.638 1.00 0.00 H new ATOM 0 HA HIS A 51 -14.395 -2.932 -4.336 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -12.798 -4.730 -3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -13.320 -4.463 -1.921 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -16.080 -5.238 -1.407 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -16.523 -7.370 -5.025 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -17.600 -6.925 -2.742 1.00 0.00 H new ATOM 730 N ALA A 52 -14.710 -1.875 -1.257 1.00 0.00 N ATOM 731 CA ALA A 52 -15.667 -1.372 -0.280 1.00 0.00 C ATOM 732 C ALA A 52 -16.451 -0.193 -0.850 1.00 0.00 C ATOM 733 O ALA A 52 -17.659 -0.081 -0.644 1.00 0.00 O ATOM 734 CB ALA A 52 -14.937 -0.935 0.990 1.00 0.00 C ATOM 0 H ALA A 52 -13.732 -1.721 -1.012 1.00 0.00 H new ATOM 0 HA ALA A 52 -16.365 -2.174 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -15.660 -0.560 1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -14.405 -1.786 1.415 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -14.225 -0.146 0.747 1.00 0.00 H new ATOM 740 N TRP A 53 -15.753 0.682 -1.567 1.00 0.00 N ATOM 741 CA TRP A 53 -16.393 1.851 -2.162 1.00 0.00 C ATOM 742 C TRP A 53 -17.677 1.447 -2.884 1.00 0.00 C ATOM 743 O TRP A 53 -18.656 2.195 -2.893 1.00 0.00 O ATOM 744 CB TRP A 53 -15.438 2.522 -3.152 1.00 0.00 C ATOM 745 CG TRP A 53 -14.390 3.290 -2.406 1.00 0.00 C ATOM 746 CD1 TRP A 53 -14.067 3.110 -1.103 1.00 0.00 C ATOM 747 CD2 TRP A 53 -13.522 4.352 -2.898 1.00 0.00 C ATOM 748 NE1 TRP A 53 -13.059 3.995 -0.766 1.00 0.00 N ATOM 749 CE2 TRP A 53 -12.688 4.781 -1.838 1.00 0.00 C ATOM 750 CE3 TRP A 53 -13.379 4.980 -4.149 1.00 0.00 C ATOM 751 CZ2 TRP A 53 -11.746 5.796 -2.013 1.00 0.00 C ATOM 752 CZ3 TRP A 53 -12.431 6.001 -4.328 1.00 0.00 C ATOM 753 CH2 TRP A 53 -11.617 6.408 -3.262 1.00 0.00 C ATOM 0 H TRP A 53 -14.752 0.606 -1.749 1.00 0.00 H new ATOM 0 HA TRP A 53 -16.641 2.553 -1.366 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -14.968 1.769 -3.785 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -15.993 3.191 -3.810 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -14.522 2.393 -0.436 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -12.641 4.059 0.162 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -14.002 4.675 -4.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -11.121 6.106 -1.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.329 6.475 -5.293 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -10.891 7.194 -3.406 1.00 0.00 H new ATOM 764 N LYS A 54 -17.665 0.264 -3.488 1.00 0.00 N ATOM 765 CA LYS A 54 -18.834 -0.225 -4.209 1.00 0.00 C ATOM 766 C LYS A 54 -19.931 -0.638 -3.232 1.00 0.00 C ATOM 767 O LYS A 54 -21.115 -0.405 -3.479 1.00 0.00 O ATOM 768 CB LYS A 54 -18.446 -1.421 -5.085 1.00 0.00 C ATOM 769 CG LYS A 54 -17.770 -0.925 -6.366 1.00 0.00 C ATOM 770 CD LYS A 54 -16.629 0.029 -6.009 1.00 0.00 C ATOM 771 CE LYS A 54 -15.737 0.239 -7.235 1.00 0.00 C ATOM 772 NZ LYS A 54 -16.547 0.811 -8.346 1.00 0.00 N ATOM 0 H LYS A 54 -16.866 -0.370 -3.493 1.00 0.00 H new ATOM 0 HA LYS A 54 -19.211 0.579 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -17.772 -2.081 -4.539 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -19.332 -2.005 -5.333 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -17.385 -1.770 -6.937 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -18.497 -0.417 -7.000 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -17.031 0.984 -5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -16.043 -0.380 -5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -14.914 0.909 -6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -15.295 -0.709 -7.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.913 1.188 -9.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -17.148 0.068 -8.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -17.147 1.578 -7.979 1.00 0.00 H new ATOM 786 N SER A 55 -19.530 -1.251 -2.124 1.00 0.00 N ATOM 787 CA SER A 55 -20.489 -1.692 -1.117 1.00 0.00 C ATOM 788 C SER A 55 -21.484 -2.677 -1.720 1.00 0.00 C ATOM 789 O SER A 55 -22.198 -2.350 -2.668 1.00 0.00 O ATOM 790 CB SER A 55 -21.239 -0.488 -0.549 1.00 0.00 C ATOM 791 OG SER A 55 -20.313 0.553 -0.267 1.00 0.00 O ATOM 0 H SER A 55 -18.555 -1.453 -1.901 1.00 0.00 H new ATOM 0 HA SER A 55 -19.943 -2.190 -0.316 1.00 0.00 H new ATOM 0 HB2 SER A 55 -21.987 -0.142 -1.262 1.00 0.00 H new ATOM 0 HB3 SER A 55 -21.772 -0.772 0.359 1.00 0.00 H new ATOM 0 HG SER A 55 -19.400 0.198 -0.304 1.00 0.00 H new ATOM 797 N LYS A 56 -21.529 -3.882 -1.163 1.00 0.00 N ATOM 798 CA LYS A 56 -22.444 -4.907 -1.656 1.00 0.00 C ATOM 799 C LYS A 56 -23.865 -4.629 -1.178 1.00 0.00 C ATOM 800 O LYS A 56 -24.746 -4.308 -1.975 1.00 0.00 O ATOM 801 CB LYS A 56 -21.997 -6.285 -1.164 1.00 0.00 C ATOM 802 CG LYS A 56 -20.592 -6.588 -1.698 1.00 0.00 C ATOM 803 CD LYS A 56 -20.186 -8.016 -1.311 1.00 0.00 C ATOM 804 CE LYS A 56 -20.664 -9.000 -2.383 1.00 0.00 C ATOM 805 NZ LYS A 56 -20.668 -10.381 -1.822 1.00 0.00 N ATOM 0 H LYS A 56 -20.948 -4.172 -0.376 1.00 0.00 H new ATOM 0 HA LYS A 56 -22.429 -4.889 -2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -21.997 -6.311 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -22.698 -7.048 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -20.573 -6.476 -2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -19.876 -5.874 -1.291 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -19.103 -8.079 -1.203 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -20.618 -8.278 -0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -21.665 -8.730 -2.720 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -20.011 -8.951 -3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -20.992 -11.050 -2.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -19.706 -10.636 -1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -21.309 -10.421 -1.004 1.00 0.00 H new ATOM 819 N ASN A 57 -24.082 -4.757 0.127 1.00 0.00 N ATOM 820 CA ASN A 57 -25.402 -4.518 0.699 1.00 0.00 C ATOM 821 C ASN A 57 -25.311 -4.374 2.214 1.00 0.00 C ATOM 822 O ASN A 57 -24.229 -4.462 2.792 1.00 0.00 O ATOM 823 CB ASN A 57 -26.342 -5.674 0.349 1.00 0.00 C ATOM 824 CG ASN A 57 -25.896 -6.944 1.068 1.00 0.00 C ATOM 825 OD1 ASN A 57 -26.717 -7.815 1.355 1.00 0.00 O ATOM 826 ND2 ASN A 57 -24.638 -7.100 1.380 1.00 0.00 N ATOM 0 H ASN A 57 -23.367 -5.023 0.804 1.00 0.00 H new ATOM 0 HA ASN A 57 -25.796 -3.592 0.280 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -27.363 -5.423 0.636 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -26.345 -5.838 -0.729 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -24.333 -7.945 1.863 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -23.960 -6.377 1.141 1.00 0.00 H new ATOM 833 N LYS A 58 -26.458 -4.153 2.852 1.00 0.00 N ATOM 834 CA LYS A 58 -26.496 -3.999 4.302 1.00 0.00 C ATOM 835 C LYS A 58 -27.871 -4.383 4.846 1.00 0.00 C ATOM 836 O LYS A 58 -28.337 -5.504 4.642 1.00 0.00 O ATOM 837 CB LYS A 58 -26.173 -2.549 4.686 1.00 0.00 C ATOM 838 CG LYS A 58 -27.083 -1.583 3.908 1.00 0.00 C ATOM 839 CD LYS A 58 -26.374 -1.104 2.637 1.00 0.00 C ATOM 840 CE LYS A 58 -27.244 -0.062 1.931 1.00 0.00 C ATOM 841 NZ LYS A 58 -27.390 1.135 2.805 1.00 0.00 N ATOM 0 H LYS A 58 -27.365 -4.077 2.392 1.00 0.00 H new ATOM 0 HA LYS A 58 -25.749 -4.661 4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -26.312 -2.409 5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -25.127 -2.331 4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -28.017 -2.081 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -27.341 -0.729 4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -25.404 -0.674 2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -26.186 -1.947 1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -26.792 0.221 0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -28.224 -0.483 1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -27.607 1.967 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -28.162 0.977 3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -26.503 1.297 3.322 1.00 0.00 H new ATOM 855 N LYS A 59 -28.515 -3.448 5.538 1.00 0.00 N ATOM 856 CA LYS A 59 -29.835 -3.703 6.105 1.00 0.00 C ATOM 857 C LYS A 59 -30.915 -3.554 5.038 1.00 0.00 C ATOM 858 O LYS A 59 -30.625 -3.224 3.889 1.00 0.00 O ATOM 859 CB LYS A 59 -30.108 -2.728 7.252 1.00 0.00 C ATOM 860 CG LYS A 59 -29.779 -1.304 6.802 1.00 0.00 C ATOM 861 CD LYS A 59 -30.386 -0.303 7.787 1.00 0.00 C ATOM 862 CE LYS A 59 -29.891 -0.614 9.202 1.00 0.00 C ATOM 863 NZ LYS A 59 -28.438 -0.944 9.159 1.00 0.00 N ATOM 0 H LYS A 59 -28.148 -2.514 5.719 1.00 0.00 H new ATOM 0 HA LYS A 59 -29.856 -4.724 6.485 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -31.153 -2.792 7.557 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -29.506 -2.994 8.121 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -28.699 -1.169 6.749 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -30.172 -1.128 5.800 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -30.107 0.713 7.508 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -31.474 -0.356 7.751 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -30.061 0.242 9.855 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -30.452 -1.450 9.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -28.002 -0.711 10.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -28.318 -1.959 8.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -27.979 -0.393 8.406 1.00 0.00 H new ATOM 877 N ARG A 60 -32.162 -3.797 5.429 1.00 0.00 N ATOM 878 CA ARG A 60 -33.281 -3.689 4.500 1.00 0.00 C ATOM 879 C ARG A 60 -33.129 -2.452 3.616 1.00 0.00 C ATOM 880 O ARG A 60 -33.186 -1.356 4.149 1.00 0.00 O ATOM 881 CB ARG A 60 -34.598 -3.610 5.285 1.00 0.00 C ATOM 882 CG ARG A 60 -35.689 -4.388 4.545 1.00 0.00 C ATOM 883 CD ARG A 60 -37.023 -4.217 5.274 1.00 0.00 C ATOM 884 NE ARG A 60 -37.016 -4.974 6.521 1.00 0.00 N ATOM 885 CZ ARG A 60 -37.267 -6.279 6.533 1.00 0.00 C ATOM 886 NH1 ARG A 60 -37.527 -6.905 5.418 1.00 0.00 N ATOM 887 NH2 ARG A 60 -37.253 -6.935 7.662 1.00 0.00 N ATOM 888 OXT ARG A 60 -32.958 -2.621 2.419 1.00 0.00 O ATOM 0 H ARG A 60 -32.422 -4.068 6.377 1.00 0.00 H new ATOM 0 HA ARG A 60 -33.291 -4.572 3.861 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -34.461 -4.020 6.286 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -34.899 -2.569 5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -35.774 -4.029 3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -35.425 -5.444 4.492 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -37.200 -3.162 5.482 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -37.840 -4.558 4.638 1.00 0.00 H new ATOM 0 HE ARG A 60 -36.815 -4.494 7.398 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -37.538 -6.393 4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -37.719 -7.907 5.428 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -37.050 -6.446 8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -37.446 -7.937 7.672 1.00 0.00 H new TER 902 ARG A 60