USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 0 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 38 CYS SG : rot -119:sc= -1.61 USER MOD Set 1.2: A 41 SER OG : rot -87:sc= -0.543 USER MOD Set 1.3: A 42 CYS SG : rot -4:sc= -0.857 USER MOD Set 1.4: A 69 CYS SG : rot -151:sc= -1.86! USER MOD Set 1.5: A 72 CYS SG : rot 73:sc= -3.09 USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= -0.851 USER MOD Set 2.2: A 51 ASN : amide:sc= -12.2! C(o=-13!,f=-13!) USER MOD Single : A 8 THR OG1 : rot -14:sc= -3.99! USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.07 X(o=-1.1,f=-1.3) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc=-0.00534 USER MOD Single : A 57 ASN : amide:sc= -1.26! C(o=-1.3!,f=-6.3!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N THR A 8 6.982 12.099 -12.732 1.00 0.00 N ATOM 54 CA THR A 8 5.833 11.427 -13.329 1.00 0.00 C ATOM 55 C THR A 8 5.155 10.515 -12.329 1.00 0.00 C ATOM 56 O THR A 8 5.802 9.778 -11.573 1.00 0.00 O ATOM 57 CB THR A 8 6.253 10.626 -14.607 1.00 0.00 C ATOM 58 OG1 THR A 8 7.589 10.156 -14.489 1.00 0.00 O ATOM 59 CG2 THR A 8 6.234 11.406 -15.940 1.00 0.00 C ATOM 0 HA THR A 8 5.119 12.195 -13.627 1.00 0.00 H new ATOM 0 HB THR A 8 5.498 9.841 -14.649 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.035 10.621 -13.751 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.543 10.747 -16.751 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.225 11.771 -16.133 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.920 12.251 -15.877 1.00 0.00 H new ATOM 60 N ASP A 9 3.677 10.587 -12.285 1.00 0.00 N ATOM 61 CA ASP A 9 2.883 9.653 -11.492 1.00 0.00 C ATOM 62 C ASP A 9 3.221 8.223 -11.849 1.00 0.00 C ATOM 63 O ASP A 9 3.040 7.291 -11.054 1.00 0.00 O ATOM 64 CB ASP A 9 1.370 9.946 -11.662 1.00 0.00 C ATOM 65 CG ASP A 9 0.689 10.733 -10.532 1.00 0.00 C ATOM 66 OD1 ASP A 9 0.838 12.086 -10.664 1.00 0.00 O ATOM 67 OD2 ASP A 9 0.066 10.197 -9.628 1.00 0.00 O ATOM 0 H ASP A 9 3.127 11.278 -12.794 1.00 0.00 H new ATOM 0 HA ASP A 9 3.130 9.792 -10.439 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.233 10.498 -12.592 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.850 8.995 -11.776 1.00 0.00 H new ATOM 68 N ASP A 10 3.759 8.001 -13.209 1.00 0.00 N ATOM 69 CA ASP A 10 4.057 6.662 -13.711 1.00 0.00 C ATOM 70 C ASP A 10 5.221 6.054 -12.965 1.00 0.00 C ATOM 71 O ASP A 10 5.157 4.924 -12.460 1.00 0.00 O ATOM 72 CB ASP A 10 4.301 6.704 -15.242 1.00 0.00 C ATOM 73 CG ASP A 10 5.022 5.497 -15.860 1.00 0.00 C ATOM 74 OD1 ASP A 10 6.226 5.313 -15.753 1.00 0.00 O ATOM 75 OD2 ASP A 10 4.178 4.671 -16.548 1.00 0.00 O ATOM 0 H ASP A 10 3.954 8.751 -13.872 1.00 0.00 H new ATOM 0 HA ASP A 10 3.196 6.018 -13.533 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.336 6.814 -15.737 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.880 7.599 -15.470 1.00 0.00 H new ATOM 76 N GLN A 11 6.434 6.895 -12.829 1.00 0.00 N ATOM 77 CA GLN A 11 7.632 6.408 -12.150 1.00 0.00 C ATOM 78 C GLN A 11 7.343 6.124 -10.692 1.00 0.00 C ATOM 79 O GLN A 11 7.770 5.116 -10.113 1.00 0.00 O ATOM 80 CB GLN A 11 8.748 7.465 -12.292 1.00 0.00 C ATOM 81 CG GLN A 11 9.115 7.896 -13.751 1.00 0.00 C ATOM 82 CD GLN A 11 10.585 7.873 -14.189 1.00 0.00 C ATOM 83 OE1 GLN A 11 11.034 6.947 -14.846 1.00 0.00 O ATOM 84 NE2 GLN A 11 11.378 8.864 -13.870 1.00 0.00 N ATOM 0 H GLN A 11 6.512 7.845 -13.191 1.00 0.00 H new ATOM 0 HA GLN A 11 7.956 5.473 -12.608 1.00 0.00 H new ATOM 0 HB2 GLN A 11 8.449 8.355 -11.738 1.00 0.00 H new ATOM 0 HB3 GLN A 11 9.648 7.079 -11.813 1.00 0.00 H new ATOM 0 HG2 GLN A 11 8.559 7.253 -14.433 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.745 8.911 -13.897 1.00 0.00 H new ATOM 0 HE21 GLN A 11 11.021 9.647 -13.322 1.00 0.00 H new ATOM 0 HE22 GLN A 11 12.353 8.854 -14.170 1.00 0.00 H new ATOM 85 N ARG A 12 6.545 7.148 -9.984 1.00 0.00 N ATOM 86 CA ARG A 12 6.061 6.995 -8.618 1.00 0.00 C ATOM 87 C ARG A 12 5.526 5.607 -8.339 1.00 0.00 C ATOM 88 O ARG A 12 6.093 4.755 -7.617 1.00 0.00 O ATOM 89 CB ARG A 12 4.924 8.040 -8.392 1.00 0.00 C ATOM 90 CG ARG A 12 5.319 9.426 -7.829 1.00 0.00 C ATOM 91 CD ARG A 12 6.824 9.712 -7.783 1.00 0.00 C ATOM 92 NE ARG A 12 7.039 10.958 -6.997 1.00 0.00 N ATOM 93 CZ ARG A 12 6.516 12.144 -7.276 1.00 0.00 C ATOM 94 NH1 ARG A 12 5.740 12.384 -8.292 1.00 0.00 N ATOM 95 NH2 ARG A 12 6.797 13.118 -6.485 1.00 0.00 N ATOM 0 H ARG A 12 6.280 8.036 -10.411 1.00 0.00 H new ATOM 0 HA ARG A 12 6.898 7.154 -7.939 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.419 8.197 -9.345 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.194 7.599 -7.714 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.838 10.195 -8.433 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.918 9.517 -6.820 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.355 8.878 -7.325 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.220 9.827 -8.792 1.00 0.00 H new ATOM 0 HE ARG A 12 7.639 10.894 -6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.497 11.632 -8.937 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.374 13.324 -8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.402 12.962 -5.679 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.415 14.047 -6.664 1.00 0.00 H new ATOM 96 N TRP A 13 4.208 5.308 -8.961 1.00 0.00 N ATOM 97 CA TRP A 13 3.469 4.110 -8.590 1.00 0.00 C ATOM 98 C TRP A 13 4.070 2.879 -9.217 1.00 0.00 C ATOM 99 O TRP A 13 3.925 1.757 -8.693 1.00 0.00 O ATOM 100 CB TRP A 13 1.967 4.271 -8.974 1.00 0.00 C ATOM 101 CG TRP A 13 1.269 2.903 -8.819 1.00 0.00 C ATOM 102 CD1 TRP A 13 0.996 1.998 -9.862 1.00 0.00 C ATOM 103 CD2 TRP A 13 0.908 2.280 -7.648 1.00 0.00 C ATOM 104 NE1 TRP A 13 0.452 0.798 -9.360 1.00 0.00 N ATOM 105 CE2 TRP A 13 0.416 0.993 -7.985 1.00 0.00 C ATOM 106 CE3 TRP A 13 0.987 2.699 -6.293 1.00 0.00 C ATOM 107 CZ2 TRP A 13 -0.011 0.121 -6.960 1.00 0.00 C ATOM 108 CZ3 TRP A 13 0.535 1.827 -5.304 1.00 0.00 C ATOM 109 CH2 TRP A 13 0.038 0.558 -5.633 1.00 0.00 C ATOM 0 H TRP A 13 3.752 5.896 -9.659 1.00 0.00 H new ATOM 0 HA TRP A 13 3.536 3.981 -7.510 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.490 5.013 -8.334 1.00 0.00 H new ATOM 0 HB3 TRP A 13 1.875 4.628 -10.000 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.179 2.196 -10.908 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.154 -0.024 -9.885 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.387 3.669 -6.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.370 -0.869 -7.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.568 2.133 -4.269 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.313 -0.094 -4.847 1.00 0.00 H new ATOM 110 N GLN A 14 4.801 3.048 -10.495 1.00 0.00 N ATOM 111 CA GLN A 14 5.590 1.950 -11.058 1.00 0.00 C ATOM 112 C GLN A 14 6.725 1.622 -10.106 1.00 0.00 C ATOM 113 O GLN A 14 7.211 0.486 -10.025 1.00 0.00 O ATOM 114 CB GLN A 14 6.118 2.320 -12.455 1.00 0.00 C ATOM 115 CG GLN A 14 6.811 1.162 -13.254 1.00 0.00 C ATOM 116 CD GLN A 14 7.787 1.502 -14.386 1.00 0.00 C ATOM 117 OE1 GLN A 14 8.469 2.514 -14.352 1.00 0.00 O ATOM 118 NE2 GLN A 14 7.907 0.694 -15.409 1.00 0.00 N ATOM 0 H GLN A 14 4.805 3.905 -11.048 1.00 0.00 H new ATOM 0 HA GLN A 14 4.960 1.068 -11.176 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.285 2.697 -13.049 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.830 3.138 -12.348 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.349 0.545 -12.534 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.022 0.541 -13.679 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.346 -0.157 -15.456 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.562 0.915 -16.159 1.00 0.00 H new ATOM 119 N SER A 15 7.185 2.748 -9.253 1.00 0.00 N ATOM 120 CA SER A 15 8.130 2.523 -8.161 1.00 0.00 C ATOM 121 C SER A 15 7.555 1.500 -7.200 1.00 0.00 C ATOM 122 O SER A 15 8.297 0.686 -6.626 1.00 0.00 O ATOM 123 CB SER A 15 8.577 3.822 -7.450 1.00 0.00 C ATOM 124 OG SER A 15 9.948 3.791 -7.037 1.00 0.00 O ATOM 0 H SER A 15 6.885 3.716 -9.366 1.00 0.00 H new ATOM 0 HA SER A 15 9.048 2.125 -8.592 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.424 4.668 -8.121 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.944 3.989 -6.578 1.00 0.00 H new ATOM 0 HG SER A 15 10.176 4.636 -6.596 1.00 0.00 H new ATOM 125 N VAL A 16 6.076 1.552 -6.955 1.00 0.00 N ATOM 126 CA VAL A 16 5.446 0.478 -6.189 1.00 0.00 C ATOM 127 C VAL A 16 5.278 -0.852 -6.884 1.00 0.00 C ATOM 128 O VAL A 16 5.781 -1.917 -6.417 1.00 0.00 O ATOM 129 CB VAL A 16 4.097 0.896 -5.491 1.00 0.00 C ATOM 130 CG1 VAL A 16 3.717 0.079 -4.214 1.00 0.00 C ATOM 131 CG2 VAL A 16 4.021 2.376 -5.058 1.00 0.00 C ATOM 0 H VAL A 16 5.450 2.288 -7.282 1.00 0.00 H new ATOM 0 HA VAL A 16 6.204 0.310 -5.424 1.00 0.00 H new ATOM 0 HB VAL A 16 3.399 0.685 -6.301 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.773 0.448 -3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.614 -0.975 -4.473 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.499 0.193 -3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.057 2.568 -4.588 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.820 2.589 -4.348 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.133 3.017 -5.932 1.00 0.00 H new ATOM 132 N LEU A 17 4.456 -0.918 -8.109 1.00 0.00 N ATOM 133 CA LEU A 17 4.066 -2.197 -8.742 1.00 0.00 C ATOM 134 C LEU A 17 5.228 -3.155 -8.665 1.00 0.00 C ATOM 135 O LEU A 17 5.132 -4.347 -8.350 1.00 0.00 O ATOM 136 CB LEU A 17 3.652 -1.967 -10.221 1.00 0.00 C ATOM 137 CG LEU A 17 2.202 -1.465 -10.485 1.00 0.00 C ATOM 138 CD1 LEU A 17 1.832 -1.665 -11.959 1.00 0.00 C ATOM 139 CD2 LEU A 17 1.170 -2.170 -9.590 1.00 0.00 C ATOM 0 H LEU A 17 4.106 -0.093 -8.595 1.00 0.00 H new ATOM 0 HA LEU A 17 3.210 -2.618 -8.214 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.344 -1.246 -10.657 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.788 -2.905 -10.759 1.00 0.00 H new ATOM 0 HG LEU A 17 2.180 -0.403 -10.241 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.816 -1.310 -12.130 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.523 -1.103 -12.587 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.893 -2.724 -12.209 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.174 -1.786 -9.811 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.196 -3.243 -9.780 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.407 -1.981 -8.543 1.00 0.00 H new ATOM 205 N PHE A 27 9.634 7.159 0.167 1.00 0.00 N ATOM 206 CA PHE A 27 8.354 7.818 -0.128 1.00 0.00 C ATOM 207 C PHE A 27 7.177 6.966 0.269 1.00 0.00 C ATOM 208 O PHE A 27 7.245 5.721 0.253 1.00 0.00 O ATOM 209 CB PHE A 27 8.264 8.238 -1.621 1.00 0.00 C ATOM 210 CG PHE A 27 7.862 7.207 -2.688 1.00 0.00 C ATOM 211 CD1 PHE A 27 8.792 6.266 -3.135 1.00 0.00 C ATOM 212 CD2 PHE A 27 6.576 7.217 -3.245 1.00 0.00 C ATOM 213 CE1 PHE A 27 8.443 5.345 -4.118 1.00 0.00 C ATOM 214 CE2 PHE A 27 6.228 6.295 -4.228 1.00 0.00 C ATOM 215 CZ PHE A 27 7.162 5.360 -4.667 1.00 0.00 C ATOM 0 HA PHE A 27 8.315 8.724 0.477 1.00 0.00 H new ATOM 0 HB2 PHE A 27 7.554 9.062 -1.683 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.239 8.635 -1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 27 9.787 6.253 -2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.851 7.944 -2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.166 4.617 -4.456 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.234 6.305 -4.650 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.894 4.647 -5.432 1.00 0.00 H new ATOM 216 N VAL A 28 5.941 7.648 0.703 1.00 0.00 N ATOM 217 CA VAL A 28 4.777 6.962 1.298 1.00 0.00 C ATOM 218 C VAL A 28 3.584 7.086 0.384 1.00 0.00 C ATOM 219 O VAL A 28 3.542 7.993 -0.486 1.00 0.00 O ATOM 220 CB VAL A 28 4.510 7.618 2.710 1.00 0.00 C ATOM 221 CG1 VAL A 28 5.764 7.788 3.623 1.00 0.00 C ATOM 222 CG2 VAL A 28 3.877 9.028 2.632 1.00 0.00 C ATOM 0 H VAL A 28 5.811 8.656 0.617 1.00 0.00 H new ATOM 0 HA VAL A 28 4.967 5.896 1.426 1.00 0.00 H new ATOM 0 HB VAL A 28 3.828 6.887 3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.468 8.247 4.566 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.207 6.811 3.818 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.494 8.424 3.123 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.723 9.414 3.640 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.543 9.696 2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.919 8.969 2.116 1.00 0.00 H new ATOM 223 N PHE A 29 2.476 6.112 0.491 1.00 0.00 N ATOM 224 CA PHE A 29 1.323 6.133 -0.414 1.00 0.00 C ATOM 225 C PHE A 29 0.047 5.896 0.358 1.00 0.00 C ATOM 226 O PHE A 29 -0.035 4.972 1.191 1.00 0.00 O ATOM 227 CB PHE A 29 1.473 5.013 -1.485 1.00 0.00 C ATOM 228 CG PHE A 29 1.144 3.582 -1.031 1.00 0.00 C ATOM 229 CD1 PHE A 29 -0.184 3.141 -1.041 1.00 0.00 C ATOM 230 CD2 PHE A 29 2.155 2.710 -0.619 1.00 0.00 C ATOM 231 CE1 PHE A 29 -0.499 1.851 -0.627 1.00 0.00 C ATOM 232 CE2 PHE A 29 1.840 1.415 -0.215 1.00 0.00 C ATOM 233 CZ PHE A 29 0.513 0.987 -0.216 1.00 0.00 C ATOM 0 H PHE A 29 2.441 5.372 1.192 1.00 0.00 H new ATOM 0 HA PHE A 29 1.281 7.109 -0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.829 5.260 -2.329 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.499 5.027 -1.852 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.968 3.806 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.183 3.041 -0.614 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.527 1.520 -0.624 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.624 0.742 0.099 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.270 -0.016 0.102 1.00 0.00 H new ATOM 234 N ALA A 30 -1.096 6.800 0.104 1.00 0.00 N ATOM 235 CA ALA A 30 -2.313 6.748 0.912 1.00 0.00 C ATOM 236 C ALA A 30 -3.502 6.312 0.088 1.00 0.00 C ATOM 237 O ALA A 30 -4.196 7.130 -0.535 1.00 0.00 O ATOM 238 CB ALA A 30 -2.507 8.136 1.547 1.00 0.00 C ATOM 0 H ALA A 30 -1.111 7.504 -0.634 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.220 6.001 1.701 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.409 8.133 2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.646 8.374 2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.604 8.885 0.761 1.00 0.00 H new ATOM 239 N VAL A 31 -3.807 4.865 0.076 1.00 0.00 N ATOM 240 CA VAL A 31 -5.011 4.330 -0.556 1.00 0.00 C ATOM 241 C VAL A 31 -6.226 4.582 0.305 1.00 0.00 C ATOM 242 O VAL A 31 -6.448 3.905 1.322 1.00 0.00 O ATOM 243 CB VAL A 31 -4.827 2.785 -0.828 1.00 0.00 C ATOM 244 CG1 VAL A 31 -4.524 1.899 0.414 1.00 0.00 C ATOM 245 CG2 VAL A 31 -6.040 2.114 -1.516 1.00 0.00 C ATOM 0 H VAL A 31 -3.208 4.157 0.500 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.167 4.840 -1.507 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.954 2.816 -1.479 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.418 0.860 0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.598 2.233 0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.343 1.982 1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.833 1.055 -1.667 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.923 2.225 -0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.220 2.589 -2.480 1.00 0.00 H new ATOM 246 N ARG A 32 -7.108 5.700 -0.092 1.00 0.00 N ATOM 247 CA ARG A 32 -8.234 6.130 0.732 1.00 0.00 C ATOM 248 C ARG A 32 -9.502 5.368 0.426 1.00 0.00 C ATOM 249 O ARG A 32 -10.600 5.959 0.339 1.00 0.00 O ATOM 250 CB ARG A 32 -8.442 7.659 0.526 1.00 0.00 C ATOM 251 CG ARG A 32 -7.330 8.552 1.135 1.00 0.00 C ATOM 252 CD ARG A 32 -7.473 10.027 0.736 1.00 0.00 C ATOM 253 NE ARG A 32 -6.347 10.784 1.337 1.00 0.00 N ATOM 254 CZ ARG A 32 -6.373 11.399 2.512 1.00 0.00 C ATOM 255 NH1 ARG A 32 -7.403 11.423 3.305 1.00 0.00 N ATOM 256 NH2 ARG A 32 -5.304 12.010 2.886 1.00 0.00 N ATOM 0 H ARG A 32 -6.991 6.236 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.000 5.917 1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.508 7.862 -0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.399 7.944 0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.357 8.469 2.222 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.356 8.185 0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.463 10.129 -0.349 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.426 10.424 1.085 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.480 10.836 0.802 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.264 10.947 3.037 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.350 11.917 4.196 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.479 12.009 2.286 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.281 12.496 3.783 1.00 0.00 H new ATOM 257 N THR A 33 -9.418 3.900 0.268 1.00 0.00 N ATOM 258 CA THR A 33 -10.592 3.085 -0.049 1.00 0.00 C ATOM 259 C THR A 33 -11.005 2.263 1.149 1.00 0.00 C ATOM 260 O THR A 33 -12.186 2.186 1.515 1.00 0.00 O ATOM 261 CB THR A 33 -10.311 2.169 -1.286 1.00 0.00 C ATOM 262 OG1 THR A 33 -10.519 2.887 -2.496 1.00 0.00 O ATOM 263 CG2 THR A 33 -11.200 0.913 -1.426 1.00 0.00 C ATOM 0 H THR A 33 -8.553 3.368 0.367 1.00 0.00 H new ATOM 0 HA THR A 33 -11.416 3.752 -0.304 1.00 0.00 H new ATOM 0 HB THR A 33 -9.282 1.852 -1.114 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.337 2.300 -3.260 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.910 0.360 -2.319 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.073 0.278 -0.549 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.244 1.214 -1.508 1.00 0.00 H new ATOM 264 N THR A 34 -9.922 1.526 1.837 1.00 0.00 N ATOM 265 CA THR A 34 -10.130 0.834 3.105 1.00 0.00 C ATOM 266 C THR A 34 -9.477 1.591 4.240 1.00 0.00 C ATOM 267 O THR A 34 -9.761 1.360 5.423 1.00 0.00 O ATOM 268 CB THR A 34 -9.611 -0.640 3.034 1.00 0.00 C ATOM 269 OG1 THR A 34 -10.411 -1.405 2.139 1.00 0.00 O ATOM 270 CG2 THR A 34 -9.631 -1.438 4.356 1.00 0.00 C ATOM 0 H THR A 34 -8.971 1.454 1.475 1.00 0.00 H new ATOM 0 HA THR A 34 -11.202 0.796 3.299 1.00 0.00 H new ATOM 0 HB THR A 34 -8.574 -0.512 2.722 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.074 -2.324 2.103 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.249 -2.443 4.180 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.005 -0.936 5.094 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.653 -1.499 4.729 1.00 0.00 H new ATOM 271 N GLY A 35 -8.455 2.592 3.862 1.00 0.00 N ATOM 272 CA GLY A 35 -7.875 3.520 4.827 1.00 0.00 C ATOM 273 C GLY A 35 -6.522 3.083 5.332 1.00 0.00 C ATOM 274 O GLY A 35 -6.353 2.748 6.521 1.00 0.00 O ATOM 0 H GLY A 35 -8.093 2.698 2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.783 4.503 4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.554 3.626 5.673 1.00 0.00 H new ATOM 275 N ILE A 36 -5.410 3.027 4.357 1.00 0.00 N ATOM 276 CA ILE A 36 -4.032 2.799 4.780 1.00 0.00 C ATOM 277 C ILE A 36 -3.057 3.723 4.095 1.00 0.00 C ATOM 278 O ILE A 36 -3.029 3.855 2.859 1.00 0.00 O ATOM 279 CB ILE A 36 -3.610 1.276 4.669 1.00 0.00 C ATOM 280 CG1 ILE A 36 -3.069 0.766 3.297 1.00 0.00 C ATOM 281 CG2 ILE A 36 -4.756 0.309 5.119 1.00 0.00 C ATOM 282 CD1 ILE A 36 -1.751 -0.039 3.350 1.00 0.00 C ATOM 0 H ILE A 36 -5.529 3.141 3.350 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.991 3.049 5.840 1.00 0.00 H new ATOM 0 HB ILE A 36 -2.759 1.254 5.350 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.835 0.143 2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.921 1.626 2.644 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.419 -0.723 5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.017 0.512 6.158 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.631 0.464 4.488 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.469 -0.342 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.963 0.582 3.776 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.890 -0.925 3.970 1.00 0.00 H new ATOM 283 N PHE A 37 -2.170 4.512 4.973 1.00 0.00 N ATOM 284 CA PHE A 37 -1.024 5.276 4.450 1.00 0.00 C ATOM 285 C PHE A 37 0.231 4.475 4.688 1.00 0.00 C ATOM 286 O PHE A 37 0.694 4.359 5.854 1.00 0.00 O ATOM 287 CB PHE A 37 -0.940 6.679 5.115 1.00 0.00 C ATOM 288 CG PHE A 37 0.006 6.912 6.302 1.00 0.00 C ATOM 289 CD1 PHE A 37 1.384 7.042 6.106 1.00 0.00 C ATOM 290 CD2 PHE A 37 -0.522 7.038 7.592 1.00 0.00 C ATOM 291 CE1 PHE A 37 2.222 7.296 7.189 1.00 0.00 C ATOM 292 CE2 PHE A 37 0.317 7.284 8.673 1.00 0.00 C ATOM 293 CZ PHE A 37 1.689 7.415 8.472 1.00 0.00 C ATOM 0 H PHE A 37 -2.290 4.579 5.984 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.147 5.444 3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.664 7.390 4.337 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.945 6.942 5.445 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.799 6.945 5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.586 6.944 7.749 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.286 7.401 7.035 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.095 7.373 9.667 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.341 7.609 9.311 1.00 0.00 H new ATOM 294 N CYS A 38 0.886 3.781 3.561 1.00 0.00 N ATOM 295 CA CYS A 38 1.940 2.789 3.771 1.00 0.00 C ATOM 296 C CYS A 38 3.226 3.077 3.050 1.00 0.00 C ATOM 297 O CYS A 38 3.231 3.767 2.005 1.00 0.00 O ATOM 298 CB CYS A 38 1.346 1.422 3.304 1.00 0.00 C ATOM 299 SG CYS A 38 2.649 0.300 2.748 1.00 0.00 S ATOM 0 H CYS A 38 0.652 3.944 2.582 1.00 0.00 H new ATOM 0 HA CYS A 38 2.220 2.795 4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.793 0.964 4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.636 1.589 2.494 1.00 0.00 H new ATOM 0 HG CYS A 38 2.462 0.004 1.496 1.00 0.00 H new ATOM 300 N ARG A 39 4.479 2.560 3.634 1.00 0.00 N ATOM 301 CA ARG A 39 5.725 2.558 2.848 1.00 0.00 C ATOM 302 C ARG A 39 5.646 1.403 1.869 1.00 0.00 C ATOM 303 O ARG A 39 5.771 0.229 2.255 1.00 0.00 O ATOM 304 CB ARG A 39 6.940 2.445 3.797 1.00 0.00 C ATOM 305 CG ARG A 39 7.407 3.770 4.457 1.00 0.00 C ATOM 306 CD ARG A 39 8.402 3.534 5.602 1.00 0.00 C ATOM 307 NE ARG A 39 9.647 2.965 5.028 1.00 0.00 N ATOM 308 CZ ARG A 39 10.432 2.071 5.615 1.00 0.00 C ATOM 309 NH1 ARG A 39 10.214 1.564 6.792 1.00 0.00 N ATOM 310 NH2 ARG A 39 11.477 1.685 4.972 1.00 0.00 N ATOM 0 H ARG A 39 4.565 2.185 4.579 1.00 0.00 H new ATOM 0 HA ARG A 39 5.850 3.486 2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.696 1.734 4.586 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.776 2.025 3.238 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.870 4.405 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.539 4.308 4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.615 4.470 6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.978 2.852 6.339 1.00 0.00 H new ATOM 0 HE ARG A 39 9.923 3.290 4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.394 1.851 7.327 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.863 0.880 7.181 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.676 2.065 4.047 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.107 0.999 5.388 1.00 0.00 H new ATOM 311 N PRO A 40 5.438 1.734 0.449 1.00 0.00 N ATOM 312 CA PRO A 40 5.269 0.762 -0.728 1.00 0.00 C ATOM 313 C PRO A 40 5.779 -0.647 -0.565 1.00 0.00 C ATOM 314 O PRO A 40 6.937 -0.950 -0.930 1.00 0.00 O ATOM 315 CB PRO A 40 6.015 1.457 -1.876 1.00 0.00 C ATOM 316 CG PRO A 40 5.561 2.907 -1.654 1.00 0.00 C ATOM 317 CD PRO A 40 5.345 3.092 -0.148 1.00 0.00 C ATOM 0 HA PRO A 40 4.202 0.590 -0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.096 1.343 -1.799 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.723 1.075 -2.854 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.312 3.605 -2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.641 3.110 -2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.098 3.757 0.275 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.373 3.542 0.054 1.00 0.00 H new ATOM 318 N SER A 41 4.862 -1.667 0.002 1.00 0.00 N ATOM 319 CA SER A 41 5.219 -3.079 0.022 1.00 0.00 C ATOM 320 C SER A 41 4.193 -4.004 0.629 1.00 0.00 C ATOM 321 O SER A 41 4.568 -5.172 0.955 1.00 0.00 O ATOM 322 CB SER A 41 6.602 -3.260 0.727 1.00 0.00 C ATOM 323 OG SER A 41 6.973 -2.115 1.500 1.00 0.00 O ATOM 0 H SER A 41 3.949 -1.455 0.403 1.00 0.00 H new ATOM 0 HA SER A 41 5.269 -3.379 -1.025 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.565 -4.136 1.375 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.368 -3.451 -0.025 1.00 0.00 H new ATOM 0 HG SER A 41 7.442 -1.472 0.928 1.00 0.00 H new ATOM 324 N CYS A 42 2.781 -3.596 0.819 1.00 0.00 N ATOM 325 CA CYS A 42 1.816 -4.481 1.467 1.00 0.00 C ATOM 326 C CYS A 42 1.832 -5.840 0.788 1.00 0.00 C ATOM 327 O CYS A 42 1.311 -6.025 -0.320 1.00 0.00 O ATOM 328 CB CYS A 42 0.401 -3.892 1.558 1.00 0.00 C ATOM 329 SG CYS A 42 0.377 -2.133 1.950 1.00 0.00 S ATOM 0 H CYS A 42 2.399 -2.699 0.520 1.00 0.00 H new ATOM 0 HA CYS A 42 2.129 -4.599 2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.112 -4.052 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.161 -4.433 2.319 1.00 0.00 H new ATOM 0 HG CYS A 42 1.591 -1.718 2.158 1.00 0.00 H new ATOM 330 N ARG A 43 2.540 -6.918 1.509 1.00 0.00 N ATOM 331 CA ARG A 43 2.817 -8.225 0.922 1.00 0.00 C ATOM 332 C ARG A 43 1.580 -9.077 0.793 1.00 0.00 C ATOM 333 O ARG A 43 1.543 -10.052 0.020 1.00 0.00 O ATOM 334 CB ARG A 43 3.921 -8.914 1.778 1.00 0.00 C ATOM 335 CG ARG A 43 4.911 -7.929 2.454 1.00 0.00 C ATOM 336 CD ARG A 43 6.176 -8.624 2.973 1.00 0.00 C ATOM 337 NE ARG A 43 7.193 -8.610 1.891 1.00 0.00 N ATOM 338 CZ ARG A 43 8.121 -9.537 1.694 1.00 0.00 C ATOM 339 NH1 ARG A 43 8.271 -10.594 2.436 1.00 0.00 N ATOM 340 NH2 ARG A 43 8.923 -9.372 0.703 1.00 0.00 N ATOM 0 H ARG A 43 2.881 -6.818 2.465 1.00 0.00 H new ATOM 0 HA ARG A 43 3.173 -8.093 -0.100 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.443 -9.517 2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.484 -9.598 1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.193 -7.156 1.739 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.410 -7.429 3.283 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.555 -8.112 3.857 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.952 -9.648 3.270 1.00 0.00 H new ATOM 0 HE ARG A 43 7.177 -7.821 1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.651 -10.752 3.230 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.009 -11.266 2.224 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.831 -8.552 0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.651 -10.061 0.516 1.00 0.00 H new ATOM 341 N ALA A 44 0.401 -8.685 1.593 1.00 0.00 N ATOM 342 CA ALA A 44 -0.901 -9.312 1.418 1.00 0.00 C ATOM 343 C ALA A 44 -1.627 -8.687 0.238 1.00 0.00 C ATOM 344 O ALA A 44 -1.089 -7.861 -0.509 1.00 0.00 O ATOM 345 CB ALA A 44 -1.682 -9.144 2.733 1.00 0.00 C ATOM 0 H ALA A 44 0.421 -7.960 2.310 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.800 -10.374 1.196 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.665 -9.605 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.136 -9.625 3.544 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.799 -8.083 2.954 1.00 0.00 H new ATOM 346 N ARG A 45 -3.013 -9.181 0.030 1.00 0.00 N ATOM 347 CA ARG A 45 -3.905 -8.566 -0.948 1.00 0.00 C ATOM 348 C ARG A 45 -3.994 -7.072 -0.714 1.00 0.00 C ATOM 349 O ARG A 45 -4.873 -6.577 0.003 1.00 0.00 O ATOM 350 CB ARG A 45 -5.300 -9.241 -0.866 1.00 0.00 C ATOM 351 CG ARG A 45 -6.117 -9.214 -2.186 1.00 0.00 C ATOM 352 CD ARG A 45 -7.606 -9.508 -1.965 1.00 0.00 C ATOM 353 NE ARG A 45 -7.782 -10.979 -1.863 1.00 0.00 N ATOM 354 CZ ARG A 45 -8.842 -11.659 -2.279 1.00 0.00 C ATOM 355 NH1 ARG A 45 -9.883 -11.123 -2.844 1.00 0.00 N ATOM 356 NH2 ARG A 45 -8.833 -12.934 -2.110 1.00 0.00 N ATOM 0 H ARG A 45 -3.423 -9.962 0.543 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.508 -8.715 -1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.168 -10.278 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.881 -8.749 -0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.009 -8.236 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.705 -9.947 -2.879 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.958 -9.020 -1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.198 -9.111 -2.790 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.023 -11.511 -1.437 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.920 -10.115 -2.993 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.663 -11.711 -3.139 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.030 -13.385 -1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.628 -13.495 -2.416 1.00 0.00 H new ATOM 357 N HIS A 46 -2.996 -6.242 -1.421 1.00 0.00 N ATOM 358 CA HIS A 46 -2.836 -4.816 -1.155 1.00 0.00 C ATOM 359 C HIS A 46 -3.838 -3.983 -1.917 1.00 0.00 C ATOM 360 O HIS A 46 -4.865 -4.474 -2.404 1.00 0.00 O ATOM 361 CB HIS A 46 -1.402 -4.455 -1.580 1.00 0.00 C ATOM 362 CG HIS A 46 -1.281 -4.205 -3.054 1.00 0.00 C ATOM 363 ND1 HIS A 46 -1.608 -5.106 -4.064 1.00 0.00 N ATOM 364 CD2 HIS A 46 -0.814 -3.006 -3.575 1.00 0.00 C ATOM 365 CE1 HIS A 46 -1.301 -4.363 -5.144 1.00 0.00 C ATOM 366 NE2 HIS A 46 -0.826 -3.104 -4.942 1.00 0.00 N ATOM 0 H HIS A 46 -2.362 -6.606 -2.132 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.010 -4.607 -0.099 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.079 -3.567 -1.037 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.729 -5.264 -1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.497 -2.146 -3.003 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.428 -4.755 -6.142 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -0.549 -2.408 -5.634 1.00 0.00 H new ATOM 367 N ALA A 47 -3.539 -2.536 -2.015 1.00 0.00 N ATOM 368 CA ALA A 47 -4.492 -1.580 -2.569 1.00 0.00 C ATOM 369 C ALA A 47 -4.126 -1.198 -3.984 1.00 0.00 C ATOM 370 O ALA A 47 -2.979 -1.347 -4.427 1.00 0.00 O ATOM 371 CB ALA A 47 -4.544 -0.370 -1.620 1.00 0.00 C ATOM 0 H ALA A 47 -2.661 -2.118 -1.707 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.486 -2.023 -2.638 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.249 0.366 -2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.866 -0.697 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.554 0.080 -1.549 1.00 0.00 H new ATOM 372 N LEU A 48 -5.210 -0.600 -4.795 1.00 0.00 N ATOM 373 CA LEU A 48 -5.001 -0.169 -6.174 1.00 0.00 C ATOM 374 C LEU A 48 -4.459 1.241 -6.220 1.00 0.00 C ATOM 375 O LEU A 48 -4.566 2.010 -5.253 1.00 0.00 O ATOM 376 CB LEU A 48 -6.319 -0.297 -6.991 1.00 0.00 C ATOM 377 CG LEU A 48 -7.604 -0.763 -6.253 1.00 0.00 C ATOM 378 CD1 LEU A 48 -8.125 0.354 -5.340 1.00 0.00 C ATOM 379 CD2 LEU A 48 -8.716 -1.201 -7.221 1.00 0.00 C ATOM 0 H LEU A 48 -6.159 -0.452 -4.450 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.258 -0.822 -6.632 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.527 0.675 -7.439 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.136 -0.993 -7.810 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.328 -1.633 -5.657 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.026 0.015 -4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.363 0.607 -4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -8.357 1.235 -5.939 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.590 -1.517 -6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.986 -0.366 -7.867 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.361 -2.032 -7.831 1.00 0.00 H new ATOM 380 N ARG A 49 -3.763 1.640 -7.462 1.00 0.00 N ATOM 381 CA ARG A 49 -3.258 2.992 -7.683 1.00 0.00 C ATOM 382 C ARG A 49 -4.375 3.964 -7.972 1.00 0.00 C ATOM 383 O ARG A 49 -4.169 5.187 -8.055 1.00 0.00 O ATOM 384 CB ARG A 49 -2.263 2.945 -8.885 1.00 0.00 C ATOM 385 CG ARG A 49 -1.821 4.320 -9.449 1.00 0.00 C ATOM 386 CD ARG A 49 -2.819 4.903 -10.457 1.00 0.00 C ATOM 387 NE ARG A 49 -2.342 4.613 -11.833 1.00 0.00 N ATOM 388 CZ ARG A 49 -3.070 4.718 -12.937 1.00 0.00 C ATOM 389 NH1 ARG A 49 -4.317 5.086 -12.962 1.00 0.00 N ATOM 390 NH2 ARG A 49 -2.499 4.434 -14.054 1.00 0.00 N ATOM 0 H ARG A 49 -3.591 1.002 -8.239 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.757 3.340 -6.779 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.373 2.398 -8.574 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.723 2.374 -9.691 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.695 5.021 -8.624 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -0.848 4.214 -9.929 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.807 4.470 -10.302 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.916 5.979 -10.311 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.374 4.308 -11.938 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.798 5.317 -12.093 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.814 5.144 -13.851 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.522 4.141 -14.067 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -3.023 4.502 -14.926 1.00 0.00 H new ATOM 391 N GLU A 50 -5.739 3.409 -8.108 1.00 0.00 N ATOM 392 CA GLU A 50 -6.873 4.166 -8.617 1.00 0.00 C ATOM 393 C GLU A 50 -7.418 5.218 -7.688 1.00 0.00 C ATOM 394 O GLU A 50 -8.023 6.217 -8.149 1.00 0.00 O ATOM 395 CB GLU A 50 -7.989 3.149 -9.021 1.00 0.00 C ATOM 396 CG GLU A 50 -7.520 1.807 -9.673 1.00 0.00 C ATOM 397 CD GLU A 50 -6.996 1.840 -11.111 1.00 0.00 C ATOM 398 OE1 GLU A 50 -5.875 2.236 -11.403 1.00 0.00 O ATOM 399 OE2 GLU A 50 -7.892 1.387 -12.031 1.00 0.00 O ATOM 0 H GLU A 50 -5.974 2.450 -7.851 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.514 4.737 -9.473 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -8.568 2.909 -8.129 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.665 3.646 -9.716 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.735 1.389 -9.043 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.359 1.112 -9.641 1.00 0.00 H new ATOM 400 N ASN A 51 -7.195 5.071 -6.246 1.00 0.00 N ATOM 401 CA ASN A 51 -7.769 5.994 -5.234 1.00 0.00 C ATOM 402 C ASN A 51 -6.627 6.410 -4.323 1.00 0.00 C ATOM 403 O ASN A 51 -6.818 6.871 -3.189 1.00 0.00 O ATOM 404 CB ASN A 51 -8.739 5.126 -4.391 1.00 0.00 C ATOM 405 CG ASN A 51 -8.065 4.182 -3.367 1.00 0.00 C ATOM 406 OD1 ASN A 51 -7.358 3.245 -3.702 1.00 0.00 O ATOM 407 ND2 ASN A 51 -8.287 4.404 -2.102 1.00 0.00 N ATOM 0 H ASN A 51 -6.630 4.323 -5.843 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.259 6.862 -5.676 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -9.420 5.788 -3.856 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.345 4.525 -5.069 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.871 3.796 -1.397 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.877 5.186 -1.817 1.00 0.00 H new ATOM 408 N VAL A 52 -5.267 6.171 -4.853 1.00 0.00 N ATOM 409 CA VAL A 52 -4.084 6.159 -3.998 1.00 0.00 C ATOM 410 C VAL A 52 -3.386 7.491 -4.041 1.00 0.00 C ATOM 411 O VAL A 52 -3.293 8.122 -5.119 1.00 0.00 O ATOM 412 CB VAL A 52 -3.134 4.966 -4.424 1.00 0.00 C ATOM 413 CG1 VAL A 52 -1.892 5.329 -5.279 1.00 0.00 C ATOM 414 CG2 VAL A 52 -2.587 4.157 -3.219 1.00 0.00 C ATOM 0 H VAL A 52 -5.068 6.001 -5.839 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.381 5.995 -2.962 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.822 4.387 -5.039 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.327 4.424 -5.502 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.215 5.794 -6.210 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.260 6.024 -4.726 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.944 3.355 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.013 4.817 -2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.419 3.730 -2.660 1.00 0.00 H new ATOM 415 N SER A 53 -2.850 8.054 -2.784 1.00 0.00 N ATOM 416 CA SER A 53 -2.081 9.298 -2.763 1.00 0.00 C ATOM 417 C SER A 53 -0.602 9.012 -2.669 1.00 0.00 C ATOM 418 O SER A 53 -0.171 7.857 -2.518 1.00 0.00 O ATOM 419 CB SER A 53 -2.573 10.242 -1.641 1.00 0.00 C ATOM 420 OG SER A 53 -2.285 11.621 -1.905 1.00 0.00 O ATOM 0 H SER A 53 -2.977 7.623 -1.868 1.00 0.00 H new ATOM 0 HA SER A 53 -2.247 9.821 -3.705 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.649 10.119 -1.515 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.107 9.953 -0.699 1.00 0.00 H new ATOM 0 HG SER A 53 -2.618 12.172 -1.166 1.00 0.00 H new ATOM 421 N PHE A 54 0.316 10.167 -2.806 1.00 0.00 N ATOM 422 CA PHE A 54 1.761 10.014 -2.670 1.00 0.00 C ATOM 423 C PHE A 54 2.391 11.168 -1.924 1.00 0.00 C ATOM 424 O PHE A 54 2.092 12.350 -2.139 1.00 0.00 O ATOM 425 CB PHE A 54 2.435 9.905 -4.071 1.00 0.00 C ATOM 426 CG PHE A 54 2.000 8.745 -4.978 1.00 0.00 C ATOM 427 CD1 PHE A 54 0.917 8.885 -5.850 1.00 0.00 C ATOM 428 CD2 PHE A 54 2.704 7.536 -4.942 1.00 0.00 C ATOM 429 CE1 PHE A 54 0.542 7.827 -6.673 1.00 0.00 C ATOM 430 CE2 PHE A 54 2.327 6.479 -5.764 1.00 0.00 C ATOM 431 CZ PHE A 54 1.246 6.625 -6.630 1.00 0.00 C ATOM 0 H PHE A 54 0.009 11.120 -2.999 1.00 0.00 H new ATOM 0 HA PHE A 54 1.922 9.100 -2.099 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.252 10.837 -4.606 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.512 9.829 -3.921 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.370 9.816 -5.885 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.544 7.423 -4.273 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.296 7.938 -7.346 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.872 5.547 -5.731 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.953 5.805 -7.269 1.00 0.00 H new ATOM 432 N TYR A 55 3.432 10.801 -0.941 1.00 0.00 N ATOM 433 CA TYR A 55 4.251 11.768 -0.199 1.00 0.00 C ATOM 434 C TYR A 55 5.694 11.322 -0.188 1.00 0.00 C ATOM 435 O TYR A 55 6.001 10.144 -0.507 1.00 0.00 O ATOM 436 CB TYR A 55 3.742 11.854 1.269 1.00 0.00 C ATOM 437 CG TYR A 55 2.231 11.615 1.468 1.00 0.00 C ATOM 438 CD1 TYR A 55 1.347 12.196 0.545 1.00 0.00 C ATOM 439 CD2 TYR A 55 1.721 10.871 2.531 1.00 0.00 C ATOM 440 CE1 TYR A 55 -0.027 12.029 0.690 1.00 0.00 C ATOM 441 CE2 TYR A 55 0.345 10.705 2.672 1.00 0.00 C ATOM 442 CZ TYR A 55 -0.527 11.285 1.756 1.00 0.00 C ATOM 443 OH TYR A 55 -1.876 11.129 1.904 1.00 0.00 O ATOM 0 H TYR A 55 3.652 9.832 -0.711 1.00 0.00 H new ATOM 0 HA TYR A 55 4.174 12.742 -0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.288 11.125 1.867 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.990 12.839 1.663 1.00 0.00 H new ATOM 0 HD1 TYR A 55 1.735 12.775 -0.280 1.00 0.00 H new ATOM 0 HD2 TYR A 55 2.394 10.422 3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.704 12.476 -0.023 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.046 10.125 3.495 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.057 10.582 2.697 1.00 0.00 H new ATOM 444 N ALA A 56 6.766 12.282 0.158 1.00 0.00 N ATOM 445 CA ALA A 56 8.162 11.878 0.342 1.00 0.00 C ATOM 446 C ALA A 56 8.402 11.205 1.671 1.00 0.00 C ATOM 447 O ALA A 56 9.307 10.357 1.805 1.00 0.00 O ATOM 448 CB ALA A 56 9.036 13.130 0.142 1.00 0.00 C ATOM 0 H ALA A 56 6.604 13.280 0.290 1.00 0.00 H new ATOM 0 HA ALA A 56 8.429 11.120 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.085 12.866 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.883 13.524 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.759 13.888 0.875 1.00 0.00 H new ATOM 449 N ASN A 57 7.559 11.615 2.815 1.00 0.00 N ATOM 450 CA ASN A 57 7.768 11.077 4.157 1.00 0.00 C ATOM 451 C ASN A 57 6.459 10.846 4.874 1.00 0.00 C ATOM 452 O ASN A 57 5.448 11.516 4.626 1.00 0.00 O ATOM 453 CB ASN A 57 8.682 12.036 4.973 1.00 0.00 C ATOM 454 CG ASN A 57 9.056 11.593 6.392 1.00 0.00 C ATOM 455 OD1 ASN A 57 8.609 12.141 7.389 1.00 0.00 O ATOM 456 ND2 ASN A 57 9.870 10.583 6.540 1.00 0.00 N ATOM 0 H ASN A 57 6.793 12.285 2.745 1.00 0.00 H new ATOM 0 HA ASN A 57 8.260 10.109 4.063 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.603 12.188 4.411 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.186 13.004 5.039 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.122 10.264 7.475 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.253 10.113 5.720 1.00 0.00 H new ATOM 457 N ALA A 58 6.447 9.745 5.866 1.00 0.00 N ATOM 458 CA ALA A 58 5.248 9.376 6.609 1.00 0.00 C ATOM 459 C ALA A 58 4.803 10.457 7.565 1.00 0.00 C ATOM 460 O ALA A 58 3.647 10.460 8.032 1.00 0.00 O ATOM 461 CB ALA A 58 5.529 8.038 7.319 1.00 0.00 C ATOM 0 H ALA A 58 7.266 9.180 6.091 1.00 0.00 H new ATOM 0 HA ALA A 58 4.411 9.258 5.920 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.648 7.734 7.885 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.764 7.275 6.577 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.373 8.157 7.998 1.00 0.00 H new ATOM 462 N SER A 59 5.790 11.485 7.955 1.00 0.00 N ATOM 463 CA SER A 59 5.437 12.595 8.841 1.00 0.00 C ATOM 464 C SER A 59 4.354 13.447 8.222 1.00 0.00 C ATOM 465 O SER A 59 3.490 14.009 8.909 1.00 0.00 O ATOM 466 CB SER A 59 6.684 13.434 9.212 1.00 0.00 C ATOM 467 OG SER A 59 6.634 13.946 10.549 1.00 0.00 O ATOM 0 H SER A 59 6.760 11.490 7.641 1.00 0.00 H new ATOM 0 HA SER A 59 5.043 12.179 9.768 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.577 12.819 9.097 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.777 14.265 8.513 1.00 0.00 H new ATOM 0 HG SER A 59 7.445 14.465 10.731 1.00 0.00 H new ATOM 468 N GLU A 60 4.364 13.541 6.744 1.00 0.00 N ATOM 469 CA GLU A 60 3.300 14.213 6.006 1.00 0.00 C ATOM 470 C GLU A 60 1.996 13.459 6.119 1.00 0.00 C ATOM 471 O GLU A 60 0.968 13.999 6.552 1.00 0.00 O ATOM 472 CB GLU A 60 3.741 14.362 4.523 1.00 0.00 C ATOM 473 CG GLU A 60 2.630 14.251 3.427 1.00 0.00 C ATOM 474 CD GLU A 60 2.394 15.453 2.508 1.00 0.00 C ATOM 475 OE1 GLU A 60 1.909 16.506 2.901 1.00 0.00 O ATOM 476 OE2 GLU A 60 2.774 15.240 1.218 1.00 0.00 O ATOM 0 H GLU A 60 5.100 13.150 6.156 1.00 0.00 H new ATOM 0 HA GLU A 60 3.129 15.201 6.433 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.228 15.331 4.412 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.494 13.601 4.317 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.868 13.393 2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.689 14.027 3.929 1.00 0.00 H new ATOM 477 N ALA A 61 1.997 12.055 5.649 1.00 0.00 N ATOM 478 CA ALA A 61 0.809 11.213 5.728 1.00 0.00 C ATOM 479 C ALA A 61 0.191 11.209 7.107 1.00 0.00 C ATOM 480 O ALA A 61 -1.014 10.928 7.265 1.00 0.00 O ATOM 481 CB ALA A 61 1.201 9.803 5.253 1.00 0.00 C ATOM 0 H ALA A 61 2.812 11.592 5.247 1.00 0.00 H new ATOM 0 HA ALA A 61 0.030 11.616 5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.331 9.148 5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.562 9.852 4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.988 9.408 5.896 1.00 0.00 H new ATOM 482 N LEU A 62 1.067 11.501 8.261 1.00 0.00 N ATOM 483 CA LEU A 62 0.529 11.666 9.611 1.00 0.00 C ATOM 484 C LEU A 62 -0.105 13.027 9.774 1.00 0.00 C ATOM 485 O LEU A 62 -1.180 13.179 10.371 1.00 0.00 O ATOM 486 CB LEU A 62 1.640 11.432 10.673 1.00 0.00 C ATOM 487 CG LEU A 62 1.276 10.628 11.951 1.00 0.00 C ATOM 488 CD1 LEU A 62 1.797 11.356 13.198 1.00 0.00 C ATOM 489 CD2 LEU A 62 -0.235 10.381 12.089 1.00 0.00 C ATOM 0 H LEU A 62 2.080 11.604 8.195 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.248 10.918 9.766 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.467 10.920 10.182 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.011 12.408 10.988 1.00 0.00 H new ATOM 0 HG LEU A 62 1.756 9.654 11.858 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.537 10.784 14.089 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.881 11.456 13.135 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.344 12.346 13.257 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.429 9.815 13.000 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.757 11.337 12.137 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.591 9.816 11.228 1.00 0.00 H new ATOM 490 N ALA A 63 0.650 14.172 9.220 1.00 0.00 N ATOM 491 CA ALA A 63 0.086 15.518 9.149 1.00 0.00 C ATOM 492 C ALA A 63 -1.295 15.507 8.539 1.00 0.00 C ATOM 493 O ALA A 63 -2.189 16.270 8.940 1.00 0.00 O ATOM 494 CB ALA A 63 1.073 16.404 8.368 1.00 0.00 C ATOM 0 H ALA A 63 1.600 14.099 8.856 1.00 0.00 H new ATOM 0 HA ALA A 63 -0.045 15.928 10.151 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.677 17.417 8.299 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.032 16.424 8.886 1.00 0.00 H new ATOM 0 HB3 ALA A 63 1.210 15.999 7.365 1.00 0.00 H new ATOM 495 N ALA A 64 -1.544 14.517 7.468 1.00 0.00 N ATOM 496 CA ALA A 64 -2.881 14.300 6.918 1.00 0.00 C ATOM 497 C ALA A 64 -3.773 13.670 7.969 1.00 0.00 C ATOM 498 O ALA A 64 -4.964 13.979 8.100 1.00 0.00 O ATOM 499 CB ALA A 64 -2.736 13.430 5.660 1.00 0.00 C ATOM 0 H ALA A 64 -0.818 13.934 7.052 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.355 15.240 6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -3.720 13.251 5.226 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -2.107 13.944 4.933 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -2.278 12.478 5.927 1.00 0.00 H new ATOM 500 N GLY A 65 -3.102 12.685 8.853 1.00 0.00 N ATOM 501 CA GLY A 65 -3.790 12.060 9.978 1.00 0.00 C ATOM 502 C GLY A 65 -4.302 10.688 9.580 1.00 0.00 C ATOM 503 O GLY A 65 -5.395 10.254 9.963 1.00 0.00 O ATOM 0 H GLY A 65 -2.134 12.385 8.735 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -3.111 11.971 10.826 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.621 12.687 10.300 1.00 0.00 H new ATOM 504 N PHE A 66 -3.421 9.922 8.671 1.00 0.00 N ATOM 505 CA PHE A 66 -3.831 8.666 8.052 1.00 0.00 C ATOM 506 C PHE A 66 -3.246 7.472 8.762 1.00 0.00 C ATOM 507 O PHE A 66 -2.615 7.612 9.837 1.00 0.00 O ATOM 508 CB PHE A 66 -3.393 8.666 6.552 1.00 0.00 C ATOM 509 CG PHE A 66 -4.219 7.767 5.620 1.00 0.00 C ATOM 510 CD1 PHE A 66 -5.536 7.444 5.979 1.00 0.00 C ATOM 511 CD2 PHE A 66 -3.678 7.243 4.444 1.00 0.00 C ATOM 512 CE1 PHE A 66 -6.300 6.614 5.167 1.00 0.00 C ATOM 513 CE2 PHE A 66 -4.444 6.411 3.633 1.00 0.00 C ATOM 514 CZ PHE A 66 -5.752 6.095 3.996 1.00 0.00 C ATOM 0 H PHE A 66 -2.478 10.219 8.420 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.916 8.588 8.126 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.441 9.689 6.178 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -2.350 8.355 6.497 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -5.958 7.842 6.890 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -2.663 7.484 4.163 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -7.316 6.372 5.443 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -4.025 6.010 2.722 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.343 5.445 3.367 1.00 0.00 H new ATOM 515 N ARG A 67 -3.419 6.134 8.158 1.00 0.00 N ATOM 516 CA ARG A 67 -3.036 4.914 8.872 1.00 0.00 C ATOM 517 C ARG A 67 -1.656 4.442 8.483 1.00 0.00 C ATOM 518 O ARG A 67 -1.433 3.860 7.414 1.00 0.00 O ATOM 519 CB ARG A 67 -4.121 3.831 8.634 1.00 0.00 C ATOM 520 CG ARG A 67 -3.734 2.401 9.097 1.00 0.00 C ATOM 521 CD ARG A 67 -2.808 2.406 10.320 1.00 0.00 C ATOM 522 NE ARG A 67 -2.911 1.084 10.989 1.00 0.00 N ATOM 523 CZ ARG A 67 -3.857 0.727 11.847 1.00 0.00 C ATOM 524 NH1 ARG A 67 -4.837 1.496 12.221 1.00 0.00 N ATOM 525 NH2 ARG A 67 -3.796 -0.460 12.337 1.00 0.00 N ATOM 0 H ARG A 67 -3.806 5.974 7.228 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.981 5.125 9.940 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.032 4.130 9.153 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.356 3.801 7.570 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.640 1.843 9.334 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.243 1.878 8.276 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -1.779 2.599 10.016 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.092 3.203 11.008 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.194 0.393 10.770 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.913 2.443 11.849 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.530 1.152 12.886 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.040 -1.087 12.062 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.504 -0.775 13.001 1.00 0.00 H new ATOM 526 N PRO A 68 -0.584 4.684 9.476 1.00 0.00 N ATOM 527 CA PRO A 68 0.896 4.336 9.337 1.00 0.00 C ATOM 528 C PRO A 68 1.235 2.877 9.140 1.00 0.00 C ATOM 529 O PRO A 68 1.278 2.093 10.110 1.00 0.00 O ATOM 530 CB PRO A 68 1.591 4.811 10.615 1.00 0.00 C ATOM 531 CG PRO A 68 0.439 4.816 11.630 1.00 0.00 C ATOM 532 CD PRO A 68 -0.753 5.323 10.808 1.00 0.00 C ATOM 0 HA PRO A 68 1.230 4.827 8.423 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.395 4.139 10.915 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.032 5.801 10.495 1.00 0.00 H new ATOM 0 HG2 PRO A 68 0.255 3.821 12.034 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.651 5.469 12.476 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.701 5.040 11.267 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.748 6.410 10.730 1.00 0.00 H new ATOM 533 N CYS A 69 1.491 2.394 7.764 1.00 0.00 N ATOM 534 CA CYS A 69 2.007 1.066 7.458 1.00 0.00 C ATOM 535 C CYS A 69 3.520 1.033 7.660 1.00 0.00 C ATOM 536 O CYS A 69 4.303 1.473 6.808 1.00 0.00 O ATOM 537 CB CYS A 69 1.632 0.721 6.008 1.00 0.00 C ATOM 538 SG CYS A 69 1.097 -0.977 5.727 1.00 0.00 S ATOM 0 H CYS A 69 1.321 2.964 6.936 1.00 0.00 H new ATOM 0 HA CYS A 69 1.570 0.325 8.127 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.835 1.392 5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 69 2.493 0.922 5.371 1.00 0.00 H new ATOM 0 HG CYS A 69 1.399 -1.332 4.513 1.00 0.00 H new ATOM 539 N LYS A 70 3.961 0.393 8.926 1.00 0.00 N ATOM 540 CA LYS A 70 5.361 0.295 9.316 1.00 0.00 C ATOM 541 C LYS A 70 6.070 -0.759 8.496 1.00 0.00 C ATOM 542 O LYS A 70 6.660 -0.461 7.442 1.00 0.00 O ATOM 543 CB LYS A 70 5.459 -0.033 10.832 1.00 0.00 C ATOM 544 CG LYS A 70 5.670 1.217 11.722 1.00 0.00 C ATOM 545 CD LYS A 70 4.752 2.399 11.399 1.00 0.00 C ATOM 546 CE LYS A 70 4.899 3.466 12.492 1.00 0.00 C ATOM 547 NZ LYS A 70 6.106 4.270 12.230 1.00 0.00 N ATOM 0 H LYS A 70 3.316 -0.017 9.601 1.00 0.00 H new ATOM 0 HA LYS A 70 5.849 1.251 9.128 1.00 0.00 H new ATOM 0 HB2 LYS A 70 4.548 -0.543 11.145 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.284 -0.727 10.993 1.00 0.00 H new ATOM 0 HG2 LYS A 70 5.520 0.933 12.764 1.00 0.00 H new ATOM 0 HG3 LYS A 70 6.706 1.543 11.626 1.00 0.00 H new ATOM 0 HD2 LYS A 70 5.009 2.819 10.427 1.00 0.00 H new ATOM 0 HD3 LYS A 70 3.716 2.064 11.338 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.018 4.108 12.511 1.00 0.00 H new ATOM 0 HE3 LYS A 70 4.969 2.992 13.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 6.208 4.994 12.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 6.942 3.652 12.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 6.021 4.732 11.302 1.00 0.00 H new ATOM 548 N ARG A 71 6.062 -2.140 9.021 1.00 0.00 N ATOM 549 CA ARG A 71 6.550 -3.260 8.197 1.00 0.00 C ATOM 550 C ARG A 71 5.662 -3.361 6.973 1.00 0.00 C ATOM 551 O ARG A 71 6.060 -3.041 5.848 1.00 0.00 O ATOM 552 CB ARG A 71 6.542 -4.557 9.041 1.00 0.00 C ATOM 553 CG ARG A 71 6.251 -5.860 8.248 1.00 0.00 C ATOM 554 CD ARG A 71 5.116 -6.686 8.867 1.00 0.00 C ATOM 555 NE ARG A 71 5.702 -7.616 9.866 1.00 0.00 N ATOM 556 CZ ARG A 71 5.904 -7.341 11.148 1.00 0.00 C ATOM 557 NH1 ARG A 71 5.617 -6.204 11.708 1.00 0.00 N ATOM 558 NH2 ARG A 71 6.418 -8.266 11.879 1.00 0.00 N ATOM 0 H ARG A 71 5.732 -2.402 9.950 1.00 0.00 H new ATOM 0 HA ARG A 71 7.576 -3.099 7.867 1.00 0.00 H new ATOM 0 HB2 ARG A 71 7.510 -4.658 9.532 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.795 -4.455 9.828 1.00 0.00 H new ATOM 0 HG2 ARG A 71 5.991 -5.605 7.220 1.00 0.00 H new ATOM 0 HG3 ARG A 71 7.156 -6.466 8.207 1.00 0.00 H new ATOM 0 HD2 ARG A 71 4.386 -6.031 9.342 1.00 0.00 H new ATOM 0 HD3 ARG A 71 4.588 -7.244 8.094 1.00 0.00 H new ATOM 0 HE ARG A 71 5.972 -8.544 9.539 1.00 0.00 H new ATOM 0 HH11 ARG A 71 5.208 -5.451 11.154 1.00 0.00 H new ATOM 0 HH12 ARG A 71 5.801 -6.064 12.702 1.00 0.00 H new ATOM 0 HH21 ARG A 71 6.654 -9.169 11.468 1.00 0.00 H new ATOM 0 HH22 ARG A 71 6.590 -8.096 12.870 1.00 0.00 H new ATOM 559 N CYS A 72 4.307 -3.904 7.215 1.00 0.00 N ATOM 560 CA CYS A 72 3.244 -3.870 6.224 1.00 0.00 C ATOM 561 C CYS A 72 1.983 -4.528 6.766 1.00 0.00 C ATOM 562 O CYS A 72 1.623 -5.664 6.432 1.00 0.00 O ATOM 563 CB CYS A 72 3.737 -4.430 4.877 1.00 0.00 C ATOM 564 SG CYS A 72 3.937 -3.076 3.666 1.00 0.00 S ATOM 0 H CYS A 72 4.031 -4.339 8.095 1.00 0.00 H new ATOM 0 HA CYS A 72 2.963 -2.837 6.018 1.00 0.00 H new ATOM 0 HB2 CYS A 72 4.687 -4.947 5.015 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.026 -5.165 4.498 1.00 0.00 H new ATOM 0 HG CYS A 72 4.981 -2.366 3.977 1.00 0.00 H new