USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=13 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 60:sc= 1.26 USER MOD Set 1.2: A 42 CYS SG : rot -7:sc= 0.643 USER MOD Set 1.3: A 69 CYS SG : rot 57:sc= -2.25! USER MOD Set 1.4: A 72 CYS SG : rot 2:sc= -3.99 USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 51 ASN : amide:sc= -8.64! C(o=-8.6!,f=-11!) USER MOD Single : A 8 THR OG1 : rot 13:sc= 0.617 USER MOD Single : A 11 GLN : amide:sc= -0.426 X(o=-0.43,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) 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 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0.014 K(o=0.014,f=-0.52) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 57 ASN :FLIP amide:sc= -2.06 F(o=-5.4!,f=-2.1) 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 7.889 12.053 -11.922 1.00 0.00 N ATOM 54 CA THR A 8 6.500 12.372 -11.603 1.00 0.00 C ATOM 55 C THR A 8 5.861 11.306 -10.744 1.00 0.00 C ATOM 56 O THR A 8 6.522 10.391 -10.236 1.00 0.00 O ATOM 57 CB THR A 8 5.671 12.601 -12.912 1.00 0.00 C ATOM 58 OG1 THR A 8 6.527 12.973 -13.985 1.00 0.00 O ATOM 59 CG2 THR A 8 4.609 13.722 -12.861 1.00 0.00 C ATOM 0 HA THR A 8 6.501 13.297 -11.026 1.00 0.00 H new ATOM 0 HB THR A 8 5.166 11.644 -13.042 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.459 12.809 -13.731 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.101 13.786 -13.823 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.882 13.499 -12.081 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.094 14.673 -12.643 1.00 0.00 H new ATOM 60 N ASP A 9 4.405 11.448 -10.512 1.00 0.00 N ATOM 61 CA ASP A 9 3.625 10.416 -9.837 1.00 0.00 C ATOM 62 C ASP A 9 3.763 9.086 -10.540 1.00 0.00 C ATOM 63 O ASP A 9 3.578 8.014 -9.949 1.00 0.00 O ATOM 64 CB ASP A 9 2.141 10.846 -9.701 1.00 0.00 C ATOM 65 CG ASP A 9 1.640 11.965 -10.624 1.00 0.00 C ATOM 66 OD1 ASP A 9 1.275 11.770 -11.774 1.00 0.00 O ATOM 67 OD2 ASP A 9 1.663 13.195 -10.026 1.00 0.00 O ATOM 0 H ASP A 9 3.861 12.261 -10.803 1.00 0.00 H new ATOM 0 HA ASP A 9 4.022 10.291 -8.829 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.519 9.967 -9.870 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.975 11.160 -8.671 1.00 0.00 H new ATOM 68 N ASP A 10 4.167 9.135 -11.963 1.00 0.00 N ATOM 69 CA ASP A 10 4.351 7.920 -12.752 1.00 0.00 C ATOM 70 C ASP A 10 5.494 7.093 -12.213 1.00 0.00 C ATOM 71 O ASP A 10 5.403 5.862 -12.091 1.00 0.00 O ATOM 72 CB ASP A 10 4.534 8.269 -14.251 1.00 0.00 C ATOM 73 CG ASP A 10 5.667 9.245 -14.604 1.00 0.00 C ATOM 74 OD1 ASP A 10 6.847 8.995 -14.407 1.00 0.00 O ATOM 75 OD2 ASP A 10 5.212 10.399 -15.180 1.00 0.00 O ATOM 0 H ASP A 10 4.340 10.000 -12.476 1.00 0.00 H new ATOM 0 HA ASP A 10 3.453 7.309 -12.668 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.703 7.341 -14.797 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.598 8.689 -14.618 1.00 0.00 H new ATOM 76 N GLN A 11 6.710 7.829 -11.802 1.00 0.00 N ATOM 77 CA GLN A 11 7.899 7.146 -11.299 1.00 0.00 C ATOM 78 C GLN A 11 7.641 6.532 -9.941 1.00 0.00 C ATOM 79 O GLN A 11 7.948 5.364 -9.669 1.00 0.00 O ATOM 80 CB GLN A 11 9.056 8.167 -11.229 1.00 0.00 C ATOM 81 CG GLN A 11 10.449 7.681 -11.749 1.00 0.00 C ATOM 82 CD GLN A 11 11.719 8.370 -11.233 1.00 0.00 C ATOM 83 OE1 GLN A 11 12.720 8.451 -11.927 1.00 0.00 O ATOM 84 NE2 GLN A 11 11.731 8.908 -10.040 1.00 0.00 N ATOM 0 H GLN A 11 6.797 8.844 -11.842 1.00 0.00 H new ATOM 0 HA GLN A 11 8.164 6.332 -11.973 1.00 0.00 H new ATOM 0 HB2 GLN A 11 8.767 9.049 -11.801 1.00 0.00 H new ATOM 0 HB3 GLN A 11 9.170 8.482 -10.192 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.534 6.619 -11.518 1.00 0.00 H new ATOM 0 HG3 GLN A 11 10.444 7.771 -12.835 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.904 8.850 -9.446 1.00 0.00 H new ATOM 0 HE22 GLN A 11 12.568 9.385 -9.704 1.00 0.00 H new ATOM 85 N ARG A 12 6.960 7.405 -8.960 1.00 0.00 N ATOM 86 CA ARG A 12 6.525 6.961 -7.643 1.00 0.00 C ATOM 87 C ARG A 12 5.913 5.580 -7.669 1.00 0.00 C ATOM 88 O ARG A 12 6.398 4.566 -7.120 1.00 0.00 O ATOM 89 CB ARG A 12 5.451 7.987 -7.137 1.00 0.00 C ATOM 90 CG ARG A 12 5.999 9.143 -6.269 1.00 0.00 C ATOM 91 CD ARG A 12 6.349 10.390 -7.092 1.00 0.00 C ATOM 92 NE ARG A 12 5.976 11.590 -6.301 1.00 0.00 N ATOM 93 CZ ARG A 12 6.720 12.150 -5.356 1.00 0.00 C ATOM 94 NH1 ARG A 12 7.893 11.721 -4.995 1.00 0.00 N ATOM 95 NH2 ARG A 12 6.243 13.187 -4.762 1.00 0.00 N ATOM 0 H ARG A 12 6.749 8.386 -9.146 1.00 0.00 H new ATOM 0 HA ARG A 12 7.393 6.912 -6.985 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.944 8.413 -8.002 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.699 7.447 -6.561 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.258 9.407 -5.514 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.888 8.803 -5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.414 10.405 -7.325 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.815 10.380 -8.042 1.00 0.00 H new ATOM 0 HE ARG A 12 5.073 12.019 -6.501 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.298 10.902 -5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.408 12.204 -4.259 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.326 13.548 -5.024 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.782 13.648 -4.029 1.00 0.00 H new ATOM 96 N TRP A 13 4.605 5.501 -8.380 1.00 0.00 N ATOM 97 CA TRP A 13 3.791 4.297 -8.315 1.00 0.00 C ATOM 98 C TRP A 13 4.367 3.216 -9.196 1.00 0.00 C ATOM 99 O TRP A 13 4.016 2.034 -9.088 1.00 0.00 O ATOM 100 CB TRP A 13 2.330 4.645 -8.745 1.00 0.00 C ATOM 101 CG TRP A 13 1.546 3.338 -8.975 1.00 0.00 C ATOM 102 CD1 TRP A 13 1.305 2.733 -10.224 1.00 0.00 C ATOM 103 CD2 TRP A 13 1.055 2.478 -8.020 1.00 0.00 C ATOM 104 NE1 TRP A 13 0.655 1.492 -10.070 1.00 0.00 N ATOM 105 CE2 TRP A 13 0.516 1.353 -8.695 1.00 0.00 C ATOM 106 CE3 TRP A 13 1.054 2.548 -6.601 1.00 0.00 C ATOM 107 CZ2 TRP A 13 -0.038 0.292 -7.945 1.00 0.00 C ATOM 108 CZ3 TRP A 13 0.484 1.494 -5.888 1.00 0.00 C ATOM 109 CH2 TRP A 13 -0.058 0.383 -6.550 1.00 0.00 C ATOM 0 H TRP A 13 4.207 6.256 -8.939 1.00 0.00 H new ATOM 0 HA TRP A 13 3.784 3.919 -7.293 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.844 5.244 -7.975 1.00 0.00 H new ATOM 0 HB3 TRP A 13 2.339 5.243 -9.656 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.582 3.164 -11.175 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.356 0.845 -10.800 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.484 3.396 -6.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.441 -0.578 -8.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.460 1.534 -4.809 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.498 -0.416 -5.972 1.00 0.00 H new ATOM 110 N GLN A 14 5.339 3.647 -10.229 1.00 0.00 N ATOM 111 CA GLN A 14 6.114 2.670 -10.994 1.00 0.00 C ATOM 112 C GLN A 14 7.054 1.939 -10.050 1.00 0.00 C ATOM 113 O GLN A 14 7.400 0.766 -10.234 1.00 0.00 O ATOM 114 CB GLN A 14 6.898 3.376 -12.115 1.00 0.00 C ATOM 115 CG GLN A 14 7.889 2.479 -12.934 1.00 0.00 C ATOM 116 CD GLN A 14 8.670 3.091 -14.102 1.00 0.00 C ATOM 117 OE1 GLN A 14 9.888 3.172 -14.074 1.00 0.00 O ATOM 118 NE2 GLN A 14 8.032 3.528 -15.158 1.00 0.00 N ATOM 0 H GLN A 14 5.527 4.620 -10.468 1.00 0.00 H new ATOM 0 HA GLN A 14 5.444 1.947 -11.460 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.182 3.818 -12.808 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.463 4.197 -11.674 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.617 2.071 -12.232 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.319 1.637 -13.327 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.015 3.469 -15.200 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.552 3.928 -15.939 1.00 0.00 H new ATOM 119 N SER A 15 7.561 2.750 -8.917 1.00 0.00 N ATOM 120 CA SER A 15 8.305 2.153 -7.813 1.00 0.00 C ATOM 121 C SER A 15 7.495 1.041 -7.177 1.00 0.00 C ATOM 122 O SER A 15 8.046 0.001 -6.782 1.00 0.00 O ATOM 123 CB SER A 15 8.747 3.205 -6.767 1.00 0.00 C ATOM 124 OG SER A 15 10.086 2.999 -6.302 1.00 0.00 O ATOM 0 H SER A 15 7.426 3.758 -8.836 1.00 0.00 H new ATOM 0 HA SER A 15 9.220 1.725 -8.222 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.669 4.200 -7.204 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.064 3.175 -5.918 1.00 0.00 H new ATOM 0 HG SER A 15 10.315 3.690 -5.646 1.00 0.00 H new ATOM 125 N VAL A 16 6.024 1.280 -7.016 1.00 0.00 N ATOM 126 CA VAL A 16 5.168 0.184 -6.569 1.00 0.00 C ATOM 127 C VAL A 16 5.075 -0.978 -7.527 1.00 0.00 C ATOM 128 O VAL A 16 5.346 -2.161 -7.181 1.00 0.00 O ATOM 129 CB VAL A 16 3.750 0.629 -6.048 1.00 0.00 C ATOM 130 CG1 VAL A 16 3.033 -0.403 -5.108 1.00 0.00 C ATOM 131 CG2 VAL A 16 3.753 1.951 -5.247 1.00 0.00 C ATOM 0 H VAL A 16 5.549 2.165 -7.195 1.00 0.00 H new ATOM 0 HA VAL A 16 5.705 -0.191 -5.698 1.00 0.00 H new ATOM 0 HB VAL A 16 3.215 0.731 -6.992 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.065 -0.006 -4.803 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.888 -1.342 -5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.648 -0.579 -4.225 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.738 2.184 -4.926 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.395 1.845 -4.372 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.128 2.757 -5.877 1.00 0.00 H new ATOM 132 N LEU A 17 4.594 -0.719 -8.899 1.00 0.00 N ATOM 133 CA LEU A 17 4.374 -1.784 -9.888 1.00 0.00 C ATOM 134 C LEU A 17 5.574 -2.682 -10.038 1.00 0.00 C ATOM 135 O LEU A 17 5.525 -3.918 -10.008 1.00 0.00 O ATOM 136 CB LEU A 17 4.011 -1.166 -11.280 1.00 0.00 C ATOM 137 CG LEU A 17 2.617 -0.495 -11.420 1.00 0.00 C ATOM 138 CD1 LEU A 17 2.281 -0.280 -12.902 1.00 0.00 C ATOM 139 CD2 LEU A 17 1.497 -1.310 -10.752 1.00 0.00 C ATOM 0 H LEU A 17 4.383 0.215 -9.249 1.00 0.00 H new ATOM 0 HA LEU A 17 3.546 -2.390 -9.522 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.769 -0.423 -11.527 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.082 -1.955 -12.028 1.00 0.00 H new ATOM 0 HG LEU A 17 2.675 0.464 -10.905 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.302 0.191 -12.988 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.034 0.363 -13.356 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.268 -1.241 -13.415 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.545 -0.794 -10.881 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.440 -2.296 -11.213 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.710 -1.418 -9.689 1.00 0.00 H new ATOM 205 N PHE A 27 9.785 7.465 0.447 1.00 0.00 N ATOM 206 CA PHE A 27 8.462 7.811 -0.078 1.00 0.00 C ATOM 207 C PHE A 27 7.374 6.913 0.446 1.00 0.00 C ATOM 208 O PHE A 27 7.621 5.901 1.120 1.00 0.00 O ATOM 209 CB PHE A 27 8.467 7.936 -1.623 1.00 0.00 C ATOM 210 CG PHE A 27 8.051 6.757 -2.515 1.00 0.00 C ATOM 211 CD1 PHE A 27 8.224 5.442 -2.076 1.00 0.00 C ATOM 212 CD2 PHE A 27 7.520 6.993 -3.789 1.00 0.00 C ATOM 213 CE1 PHE A 27 7.867 4.375 -2.893 1.00 0.00 C ATOM 214 CE2 PHE A 27 7.164 5.924 -4.606 1.00 0.00 C ATOM 215 CZ PHE A 27 7.339 4.616 -4.159 1.00 0.00 C ATOM 0 HA PHE A 27 8.220 8.803 0.304 1.00 0.00 H new ATOM 0 HB2 PHE A 27 7.817 8.773 -1.877 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.478 8.217 -1.917 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.637 5.253 -1.096 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.386 8.006 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.999 3.361 -2.546 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.752 6.108 -5.587 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.065 3.788 -4.795 1.00 0.00 H new ATOM 216 N VAL A 28 5.984 7.286 0.099 1.00 0.00 N ATOM 217 CA VAL A 28 4.811 6.665 0.713 1.00 0.00 C ATOM 218 C VAL A 28 3.636 6.669 -0.234 1.00 0.00 C ATOM 219 O VAL A 28 3.612 7.440 -1.215 1.00 0.00 O ATOM 220 CB VAL A 28 4.461 7.435 2.051 1.00 0.00 C ATOM 221 CG1 VAL A 28 4.982 6.792 3.366 1.00 0.00 C ATOM 222 CG2 VAL A 28 4.989 8.890 2.084 1.00 0.00 C ATOM 0 H VAL A 28 5.754 8.001 -0.591 1.00 0.00 H new ATOM 0 HA VAL A 28 5.036 5.624 0.943 1.00 0.00 H new ATOM 0 HB VAL A 28 3.372 7.387 2.024 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.682 7.406 4.215 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.560 5.793 3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.069 6.725 3.332 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.712 9.356 3.030 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.075 8.885 1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.552 9.454 1.260 1.00 0.00 H new ATOM 223 N PHE A 29 2.538 5.709 0.009 1.00 0.00 N ATOM 224 CA PHE A 29 1.349 5.661 -0.844 1.00 0.00 C ATOM 225 C PHE A 29 0.104 5.472 -0.011 1.00 0.00 C ATOM 226 O PHE A 29 0.051 4.628 0.898 1.00 0.00 O ATOM 227 CB PHE A 29 1.479 4.502 -1.876 1.00 0.00 C ATOM 228 CG PHE A 29 0.649 3.231 -1.644 1.00 0.00 C ATOM 229 CD1 PHE A 29 0.925 2.412 -0.543 1.00 0.00 C ATOM 230 CD2 PHE A 29 -0.336 2.845 -2.557 1.00 0.00 C ATOM 231 CE1 PHE A 29 0.227 1.224 -0.358 1.00 0.00 C ATOM 232 CE2 PHE A 29 -1.031 1.653 -2.374 1.00 0.00 C ATOM 233 CZ PHE A 29 -0.750 0.843 -1.275 1.00 0.00 C ATOM 0 H PHE A 29 2.535 5.031 0.771 1.00 0.00 H new ATOM 0 HA PHE A 29 1.269 6.608 -1.378 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.216 4.898 -2.857 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.529 4.211 -1.921 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.685 2.705 0.167 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.559 3.473 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.442 0.598 0.495 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.788 1.356 -3.084 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.291 -0.081 -1.134 1.00 0.00 H new ATOM 234 N ALA A 30 -1.038 6.370 -0.298 1.00 0.00 N ATOM 235 CA ALA A 30 -2.227 6.400 0.548 1.00 0.00 C ATOM 236 C ALA A 30 -3.465 6.001 -0.220 1.00 0.00 C ATOM 237 O ALA A 30 -3.994 6.758 -1.046 1.00 0.00 O ATOM 238 CB ALA A 30 -2.332 7.810 1.154 1.00 0.00 C ATOM 0 H ALA A 30 -1.069 7.014 -1.089 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.142 5.668 1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.213 7.866 1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.440 8.019 1.745 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.417 8.545 0.353 1.00 0.00 H new ATOM 239 N VAL A 31 -4.033 4.674 0.100 1.00 0.00 N ATOM 240 CA VAL A 31 -5.226 4.151 -0.570 1.00 0.00 C ATOM 241 C VAL A 31 -6.460 4.441 0.250 1.00 0.00 C ATOM 242 O VAL A 31 -6.776 3.718 1.214 1.00 0.00 O ATOM 243 CB VAL A 31 -5.045 2.603 -0.823 1.00 0.00 C ATOM 244 CG1 VAL A 31 -5.061 1.683 0.431 1.00 0.00 C ATOM 245 CG2 VAL A 31 -6.082 1.984 -1.790 1.00 0.00 C ATOM 0 H VAL A 31 -3.638 4.044 0.798 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.354 4.645 -1.533 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.044 2.617 -1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.928 0.646 0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.252 1.969 1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.015 1.788 0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.882 0.919 -1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -7.085 2.123 -1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.011 2.473 -2.761 1.00 0.00 H new ATOM 246 N ARG A 32 -7.256 5.637 -0.107 1.00 0.00 N ATOM 247 CA ARG A 32 -8.355 6.102 0.738 1.00 0.00 C ATOM 248 C ARG A 32 -9.657 5.410 0.416 1.00 0.00 C ATOM 249 O ARG A 32 -10.519 5.955 -0.298 1.00 0.00 O ATOM 250 CB ARG A 32 -8.486 7.643 0.601 1.00 0.00 C ATOM 251 CG ARG A 32 -8.702 8.167 -0.843 1.00 0.00 C ATOM 252 CD ARG A 32 -7.934 9.468 -1.115 1.00 0.00 C ATOM 253 NE ARG A 32 -8.829 10.395 -1.852 1.00 0.00 N ATOM 254 CZ ARG A 32 -9.132 10.311 -3.140 1.00 0.00 C ATOM 255 NH1 ARG A 32 -8.686 9.388 -3.940 1.00 0.00 N ATOM 256 NH2 ARG A 32 -9.920 11.204 -3.624 1.00 0.00 N ATOM 0 H ARG A 32 -7.096 6.201 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.125 5.848 1.773 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.320 7.976 1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.585 8.105 1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.384 7.405 -1.554 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.766 8.335 -1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.609 9.920 -0.178 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.036 9.264 -1.698 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.246 11.161 -1.323 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.059 8.665 -3.586 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.963 9.387 -4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.287 11.941 -3.022 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.178 11.176 -4.610 1.00 0.00 H new ATOM 257 N THR A 33 -9.857 4.051 0.961 1.00 0.00 N ATOM 258 CA THR A 33 -11.133 3.346 0.841 1.00 0.00 C ATOM 259 C THR A 33 -11.466 2.628 2.128 1.00 0.00 C ATOM 260 O THR A 33 -12.553 2.781 2.700 1.00 0.00 O ATOM 261 CB THR A 33 -11.100 2.344 -0.361 1.00 0.00 C ATOM 262 OG1 THR A 33 -11.561 2.975 -1.550 1.00 0.00 O ATOM 263 CG2 THR A 33 -11.982 1.083 -0.227 1.00 0.00 C ATOM 0 H THR A 33 -9.132 3.524 1.448 1.00 0.00 H new ATOM 0 HA THR A 33 -11.914 4.081 0.648 1.00 0.00 H new ATOM 0 HB THR A 33 -10.054 2.039 -0.383 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.532 2.335 -2.292 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.875 0.467 -1.120 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.669 0.512 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 33 -13.025 1.379 -0.113 1.00 0.00 H new ATOM 264 N THR A 34 -10.431 1.704 2.643 1.00 0.00 N ATOM 265 CA THR A 34 -10.527 1.076 3.956 1.00 0.00 C ATOM 266 C THR A 34 -9.711 1.833 4.979 1.00 0.00 C ATOM 267 O THR A 34 -9.588 1.411 6.141 1.00 0.00 O ATOM 268 CB THR A 34 -10.077 -0.422 3.890 1.00 0.00 C ATOM 269 OG1 THR A 34 -10.376 -0.977 2.616 1.00 0.00 O ATOM 270 CG2 THR A 34 -10.747 -1.382 4.897 1.00 0.00 C ATOM 0 H THR A 34 -9.593 1.449 2.121 1.00 0.00 H new ATOM 0 HA THR A 34 -11.571 1.106 4.267 1.00 0.00 H new ATOM 0 HB THR A 34 -9.014 -0.359 4.121 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.087 -1.913 2.591 1.00 0.00 H new ATOM 0 HG21 THR A 34 -10.355 -2.389 4.755 1.00 0.00 H new ATOM 0 HG22 THR A 34 -10.534 -1.050 5.913 1.00 0.00 H new ATOM 0 HG23 THR A 34 -11.825 -1.386 4.734 1.00 0.00 H new ATOM 271 N GLY A 35 -9.035 3.071 4.534 1.00 0.00 N ATOM 272 CA GLY A 35 -8.367 3.964 5.478 1.00 0.00 C ATOM 273 C GLY A 35 -7.034 3.408 5.920 1.00 0.00 C ATOM 274 O GLY A 35 -6.749 3.287 7.124 1.00 0.00 O ATOM 0 H GLY A 35 -8.991 3.377 3.562 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.220 4.940 5.015 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.005 4.117 6.349 1.00 0.00 H new ATOM 275 N ILE A 36 -6.098 2.978 4.858 1.00 0.00 N ATOM 276 CA ILE A 36 -4.720 2.593 5.160 1.00 0.00 C ATOM 277 C ILE A 36 -3.751 3.279 4.225 1.00 0.00 C ATOM 278 O ILE A 36 -3.946 3.345 3.002 1.00 0.00 O ATOM 279 CB ILE A 36 -4.529 1.024 5.214 1.00 0.00 C ATOM 280 CG1 ILE A 36 -4.078 0.318 3.897 1.00 0.00 C ATOM 281 CG2 ILE A 36 -5.800 0.282 5.744 1.00 0.00 C ATOM 282 CD1 ILE A 36 -2.893 -0.664 4.027 1.00 0.00 C ATOM 0 H ILE A 36 -6.344 2.923 3.870 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.490 2.943 6.167 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.696 0.939 5.911 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.931 -0.225 3.489 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.810 1.085 3.170 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.614 -0.792 5.760 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.028 0.626 6.753 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.645 0.494 5.089 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.668 -1.094 3.051 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.018 -0.131 4.399 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.156 -1.461 4.723 1.00 0.00 H new ATOM 283 N PHE A 37 -2.575 3.912 4.856 1.00 0.00 N ATOM 284 CA PHE A 37 -1.445 4.460 4.084 1.00 0.00 C ATOM 285 C PHE A 37 -0.192 3.723 4.496 1.00 0.00 C ATOM 286 O PHE A 37 -0.024 3.351 5.673 1.00 0.00 O ATOM 287 CB PHE A 37 -1.290 5.985 4.321 1.00 0.00 C ATOM 288 CG PHE A 37 -0.350 6.454 5.441 1.00 0.00 C ATOM 289 CD1 PHE A 37 -0.767 6.381 6.775 1.00 0.00 C ATOM 290 CD2 PHE A 37 0.894 7.015 5.139 1.00 0.00 C ATOM 291 CE1 PHE A 37 0.039 6.881 7.792 1.00 0.00 C ATOM 292 CE2 PHE A 37 1.705 7.508 6.159 1.00 0.00 C ATOM 293 CZ PHE A 37 1.274 7.447 7.482 1.00 0.00 C ATOM 0 H PHE A 37 -2.468 4.011 5.866 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.628 4.321 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.947 6.433 3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.280 6.392 4.525 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.720 5.934 7.016 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.227 7.066 4.113 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.291 6.831 8.819 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.668 7.937 5.924 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.899 7.840 8.270 1.00 0.00 H new ATOM 294 N CYS A 38 0.842 3.500 3.464 1.00 0.00 N ATOM 295 CA CYS A 38 1.952 2.585 3.705 1.00 0.00 C ATOM 296 C CYS A 38 3.194 2.812 2.888 1.00 0.00 C ATOM 297 O CYS A 38 3.166 3.454 1.822 1.00 0.00 O ATOM 298 CB CYS A 38 1.395 1.149 3.453 1.00 0.00 C ATOM 299 SG CYS A 38 2.712 -0.103 3.317 1.00 0.00 S ATOM 0 H CYS A 38 0.850 3.952 2.550 1.00 0.00 H new ATOM 0 HA CYS A 38 2.295 2.751 4.726 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.723 0.876 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.803 1.149 2.538 1.00 0.00 H new ATOM 0 HG CYS A 38 3.401 -0.130 4.419 1.00 0.00 H new ATOM 300 N ARG A 39 4.454 2.270 3.431 1.00 0.00 N ATOM 301 CA ARG A 39 5.663 2.178 2.593 1.00 0.00 C ATOM 302 C ARG A 39 5.485 0.979 1.689 1.00 0.00 C ATOM 303 O ARG A 39 5.632 -0.177 2.125 1.00 0.00 O ATOM 304 CB ARG A 39 6.892 2.052 3.527 1.00 0.00 C ATOM 305 CG ARG A 39 8.274 2.025 2.824 1.00 0.00 C ATOM 306 CD ARG A 39 9.100 3.288 3.101 1.00 0.00 C ATOM 307 NE ARG A 39 9.389 3.353 4.557 1.00 0.00 N ATOM 308 CZ ARG A 39 10.476 3.883 5.101 1.00 0.00 C ATOM 309 NH1 ARG A 39 11.444 4.429 4.427 1.00 0.00 N ATOM 310 NH2 ARG A 39 10.573 3.851 6.383 1.00 0.00 N ATOM 0 H ARG A 39 4.571 1.934 4.387 1.00 0.00 H new ATOM 0 HA ARG A 39 5.820 3.059 1.970 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.879 2.886 4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.786 1.140 4.114 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.831 1.150 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.129 1.918 1.749 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.029 3.265 2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.553 4.176 2.784 1.00 0.00 H new ATOM 0 HE ARG A 39 8.694 2.957 5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.397 4.470 3.409 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.251 4.817 4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.830 3.429 6.940 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.393 4.248 6.842 1.00 0.00 H new ATOM 311 N PRO A 40 5.162 1.238 0.277 1.00 0.00 N ATOM 312 CA PRO A 40 4.863 0.197 -0.822 1.00 0.00 C ATOM 313 C PRO A 40 5.231 -1.238 -0.560 1.00 0.00 C ATOM 314 O PRO A 40 6.298 -1.716 -1.003 1.00 0.00 O ATOM 315 CB PRO A 40 5.607 0.762 -2.038 1.00 0.00 C ATOM 316 CG PRO A 40 5.239 2.251 -1.902 1.00 0.00 C ATOM 317 CD PRO A 40 5.050 2.551 -0.409 1.00 0.00 C ATOM 0 HA PRO A 40 3.784 0.093 -0.931 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.682 0.591 -1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.261 0.330 -2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.025 2.879 -2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.326 2.471 -2.455 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.808 3.247 -0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.080 3.011 -0.221 1.00 0.00 H new ATOM 318 N SER A 41 4.272 -2.079 0.208 1.00 0.00 N ATOM 319 CA SER A 41 4.476 -3.514 0.353 1.00 0.00 C ATOM 320 C SER A 41 3.438 -4.257 1.157 1.00 0.00 C ATOM 321 O SER A 41 3.778 -5.354 1.705 1.00 0.00 O ATOM 322 CB SER A 41 5.904 -3.782 0.938 1.00 0.00 C ATOM 323 OG SER A 41 6.647 -4.737 0.178 1.00 0.00 O ATOM 0 H SER A 41 3.436 -1.720 0.669 1.00 0.00 H new ATOM 0 HA SER A 41 4.372 -3.916 -0.655 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.458 -2.844 0.974 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.810 -4.136 1.964 1.00 0.00 H new ATOM 0 HG SER A 41 7.529 -4.865 0.586 1.00 0.00 H new ATOM 324 N CYS A 42 2.045 -3.775 1.293 1.00 0.00 N ATOM 325 CA CYS A 42 1.009 -4.592 1.943 1.00 0.00 C ATOM 326 C CYS A 42 0.855 -5.893 1.188 1.00 0.00 C ATOM 327 O CYS A 42 0.539 -5.934 -0.011 1.00 0.00 O ATOM 328 CB CYS A 42 -0.285 -3.820 2.231 1.00 0.00 C ATOM 329 SG CYS A 42 0.004 -2.093 2.663 1.00 0.00 S ATOM 0 H CYS A 42 1.719 -2.870 0.955 1.00 0.00 H new ATOM 0 HA CYS A 42 1.331 -4.857 2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.931 -3.866 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.819 -4.308 3.047 1.00 0.00 H new ATOM 0 HG CYS A 42 1.281 -1.887 2.798 1.00 0.00 H new ATOM 330 N ARG A 43 1.140 -7.132 1.944 1.00 0.00 N ATOM 331 CA ARG A 43 1.288 -8.458 1.356 1.00 0.00 C ATOM 332 C ARG A 43 0.001 -9.129 0.967 1.00 0.00 C ATOM 333 O ARG A 43 -0.040 -9.903 -0.021 1.00 0.00 O ATOM 334 CB ARG A 43 2.154 -9.300 2.353 1.00 0.00 C ATOM 335 CG ARG A 43 3.095 -8.439 3.236 1.00 0.00 C ATOM 336 CD ARG A 43 3.682 -9.211 4.423 1.00 0.00 C ATOM 337 NE ARG A 43 4.266 -10.478 3.916 1.00 0.00 N ATOM 338 CZ ARG A 43 3.671 -11.663 3.926 1.00 0.00 C ATOM 339 NH1 ARG A 43 2.473 -11.879 4.384 1.00 0.00 N ATOM 340 NH2 ARG A 43 4.327 -12.661 3.448 1.00 0.00 N ATOM 0 H ARG A 43 1.254 -7.135 2.958 1.00 0.00 H new ATOM 0 HA ARG A 43 1.788 -8.366 0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.492 -9.878 2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.752 -10.015 1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.910 -8.056 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.544 -7.576 3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.446 -8.615 4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.907 -9.419 5.161 1.00 0.00 H new ATOM 0 HE ARG A 43 5.207 -10.433 3.526 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.927 -11.108 4.768 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.079 -12.820 4.359 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.268 -12.523 3.080 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.906 -13.590 3.437 1.00 0.00 H new ATOM 341 N ALA A 44 -1.206 -8.893 1.788 1.00 0.00 N ATOM 342 CA ALA A 44 -2.525 -9.336 1.360 1.00 0.00 C ATOM 343 C ALA A 44 -2.849 -8.720 0.002 1.00 0.00 C ATOM 344 O ALA A 44 -1.999 -8.142 -0.685 1.00 0.00 O ATOM 345 CB ALA A 44 -3.549 -8.922 2.430 1.00 0.00 C ATOM 0 H ALA A 44 -1.196 -8.415 2.689 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.556 -10.420 1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.544 -9.246 2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.290 -9.388 3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.539 -7.838 2.543 1.00 0.00 H new ATOM 346 N ARG A 45 -4.254 -8.926 -0.442 1.00 0.00 N ATOM 347 CA ARG A 45 -4.774 -8.247 -1.627 1.00 0.00 C ATOM 348 C ARG A 45 -4.562 -6.751 -1.493 1.00 0.00 C ATOM 349 O ARG A 45 -5.415 -6.012 -0.984 1.00 0.00 O ATOM 350 CB ARG A 45 -6.270 -8.604 -1.820 1.00 0.00 C ATOM 351 CG ARG A 45 -6.887 -8.125 -3.163 1.00 0.00 C ATOM 352 CD ARG A 45 -8.150 -8.906 -3.546 1.00 0.00 C ATOM 353 NE ARG A 45 -9.232 -8.537 -2.599 1.00 0.00 N ATOM 354 CZ ARG A 45 -9.811 -7.347 -2.517 1.00 0.00 C ATOM 355 NH1 ARG A 45 -9.509 -6.331 -3.270 1.00 0.00 N ATOM 356 NH2 ARG A 45 -10.732 -7.194 -1.632 1.00 0.00 N ATOM 0 H ARG A 45 -4.924 -9.532 0.032 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.236 -8.581 -2.514 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.383 -9.686 -1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.841 -8.171 -0.999 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -7.129 -7.065 -3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.146 -8.229 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.445 -8.673 -4.569 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.960 -9.979 -3.506 1.00 0.00 H new ATOM 0 HE ARG A 45 -9.558 -9.260 -1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.783 -6.421 -3.981 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.998 -5.444 -3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -10.992 -7.972 -1.026 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.203 -6.294 -1.536 1.00 0.00 H new ATOM 357 N HIS A 46 -3.261 -6.235 -1.970 1.00 0.00 N ATOM 358 CA HIS A 46 -2.813 -4.871 -1.726 1.00 0.00 C ATOM 359 C HIS A 46 -3.618 -3.836 -2.473 1.00 0.00 C ATOM 360 O HIS A 46 -4.254 -4.101 -3.501 1.00 0.00 O ATOM 361 CB HIS A 46 -1.334 -4.816 -2.141 1.00 0.00 C ATOM 362 CG HIS A 46 -1.143 -4.863 -3.629 1.00 0.00 C ATOM 363 ND1 HIS A 46 -1.321 -5.981 -4.440 1.00 0.00 N ATOM 364 CD2 HIS A 46 -0.752 -3.755 -4.369 1.00 0.00 C ATOM 365 CE1 HIS A 46 -1.013 -5.448 -5.637 1.00 0.00 C ATOM 366 NE2 HIS A 46 -0.667 -4.133 -5.684 1.00 0.00 N ATOM 0 H HIS A 46 -2.595 -6.798 -2.499 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.950 -4.628 -0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -0.886 -3.902 -1.751 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.803 -5.651 -1.685 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.550 -2.769 -3.977 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.040 -6.047 -6.535 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -0.409 -3.570 -6.494 1.00 0.00 H new ATOM 367 N ALA A 47 -3.628 -2.479 -1.870 1.00 0.00 N ATOM 368 CA ALA A 47 -4.483 -1.407 -2.366 1.00 0.00 C ATOM 369 C ALA A 47 -4.359 -1.265 -3.866 1.00 0.00 C ATOM 370 O ALA A 47 -3.306 -1.531 -4.462 1.00 0.00 O ATOM 371 CB ALA A 47 -4.100 -0.118 -1.617 1.00 0.00 C ATOM 0 H ALA A 47 -3.044 -2.211 -1.078 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.533 -1.632 -2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.724 0.705 -1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.253 -0.260 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.052 0.115 -1.806 1.00 0.00 H new ATOM 372 N LEU A 48 -5.576 -0.828 -4.583 1.00 0.00 N ATOM 373 CA LEU A 48 -5.552 -0.487 -6.003 1.00 0.00 C ATOM 374 C LEU A 48 -5.000 0.905 -6.207 1.00 0.00 C ATOM 375 O LEU A 48 -5.019 1.752 -5.304 1.00 0.00 O ATOM 376 CB LEU A 48 -6.970 -0.629 -6.625 1.00 0.00 C ATOM 377 CG LEU A 48 -8.100 -1.225 -5.742 1.00 0.00 C ATOM 378 CD1 LEU A 48 -8.655 -0.148 -4.799 1.00 0.00 C ATOM 379 CD2 LEU A 48 -9.245 -1.830 -6.570 1.00 0.00 C ATOM 0 H LEU A 48 -6.492 -0.737 -4.144 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.892 -1.186 -6.516 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.290 0.360 -6.954 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.882 -1.249 -7.517 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.656 -2.036 -5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.447 -0.576 -4.184 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.855 0.220 -4.156 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -9.058 0.677 -5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -10.006 -2.231 -5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.687 -1.057 -7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.856 -2.631 -7.198 1.00 0.00 H new ATOM 380 N ARG A 49 -4.472 1.209 -7.555 1.00 0.00 N ATOM 381 CA ARG A 49 -3.878 2.502 -7.879 1.00 0.00 C ATOM 382 C ARG A 49 -4.939 3.488 -8.318 1.00 0.00 C ATOM 383 O ARG A 49 -4.636 4.573 -8.838 1.00 0.00 O ATOM 384 CB ARG A 49 -2.792 2.323 -8.975 1.00 0.00 C ATOM 385 CG ARG A 49 -2.675 0.910 -9.604 1.00 0.00 C ATOM 386 CD ARG A 49 -3.847 0.590 -10.545 1.00 0.00 C ATOM 387 NE ARG A 49 -3.383 0.779 -11.942 1.00 0.00 N ATOM 388 CZ ARG A 49 -4.060 1.360 -12.923 1.00 0.00 C ATOM 389 NH1 ARG A 49 -5.257 1.851 -12.799 1.00 0.00 N ATOM 390 NH2 ARG A 49 -3.489 1.440 -14.073 1.00 0.00 N ATOM 0 H ARG A 49 -4.488 0.549 -8.332 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.405 2.907 -6.984 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.991 3.037 -9.774 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.826 2.587 -8.545 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.738 0.838 -10.157 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.635 0.164 -8.810 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.188 -0.434 -10.393 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.694 1.243 -10.334 1.00 0.00 H new ATOM 0 HE ARG A 49 -2.453 0.428 -12.170 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.737 1.803 -11.900 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.716 2.284 -13.600 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -2.550 1.064 -14.203 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -3.975 1.879 -14.854 1.00 0.00 H new ATOM 391 N GLU A 50 -6.348 3.115 -8.065 1.00 0.00 N ATOM 392 CA GLU A 50 -7.473 3.872 -8.601 1.00 0.00 C ATOM 393 C GLU A 50 -7.892 5.004 -7.693 1.00 0.00 C ATOM 394 O GLU A 50 -8.501 5.997 -8.146 1.00 0.00 O ATOM 395 CB GLU A 50 -8.657 2.891 -8.841 1.00 0.00 C ATOM 396 CG GLU A 50 -9.058 1.933 -7.671 1.00 0.00 C ATOM 397 CD GLU A 50 -10.544 1.623 -7.466 1.00 0.00 C ATOM 398 OE1 GLU A 50 -11.360 2.472 -7.130 1.00 0.00 O ATOM 399 OE2 GLU A 50 -10.869 0.321 -7.692 1.00 0.00 O ATOM 0 H GLU A 50 -6.623 2.309 -7.503 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.166 4.333 -9.540 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.534 3.482 -9.105 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.413 2.277 -9.708 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.538 0.987 -7.822 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.676 2.361 -6.744 1.00 0.00 H new ATOM 400 N ASN A 51 -7.595 4.882 -6.261 1.00 0.00 N ATOM 401 CA ASN A 51 -8.078 5.840 -5.233 1.00 0.00 C ATOM 402 C ASN A 51 -6.870 6.232 -4.396 1.00 0.00 C ATOM 403 O ASN A 51 -6.969 6.687 -3.248 1.00 0.00 O ATOM 404 CB ASN A 51 -9.017 5.006 -4.321 1.00 0.00 C ATOM 405 CG ASN A 51 -8.300 4.013 -3.372 1.00 0.00 C ATOM 406 OD1 ASN A 51 -7.674 3.051 -3.786 1.00 0.00 O ATOM 407 ND2 ASN A 51 -8.402 4.221 -2.089 1.00 0.00 N ATOM 0 H ASN A 51 -7.032 4.124 -5.875 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.566 6.718 -5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -9.616 5.690 -3.720 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.708 4.447 -4.952 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.958 3.580 -1.432 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.925 5.025 -1.743 1.00 0.00 H new ATOM 408 N VAL A 52 -5.556 5.964 -5.025 1.00 0.00 N ATOM 409 CA VAL A 52 -4.310 5.937 -4.264 1.00 0.00 C ATOM 410 C VAL A 52 -3.586 7.248 -4.394 1.00 0.00 C ATOM 411 O VAL A 52 -3.667 7.907 -5.464 1.00 0.00 O ATOM 412 CB VAL A 52 -3.429 4.710 -4.747 1.00 0.00 C ATOM 413 CG1 VAL A 52 -2.184 5.040 -5.612 1.00 0.00 C ATOM 414 CG2 VAL A 52 -2.903 3.824 -3.588 1.00 0.00 C ATOM 0 H VAL A 52 -5.436 5.782 -6.022 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.524 5.801 -3.204 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.162 4.191 -5.365 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.669 4.116 -5.876 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.498 5.553 -6.521 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.509 5.683 -5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.309 3.006 -3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.283 4.425 -2.923 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.746 3.417 -3.030 1.00 0.00 H new ATOM 415 N SER A 53 -2.812 7.776 -3.252 1.00 0.00 N ATOM 416 CA SER A 53 -1.970 8.970 -3.368 1.00 0.00 C ATOM 417 C SER A 53 -0.519 8.630 -3.131 1.00 0.00 C ATOM 418 O SER A 53 -0.150 7.454 -2.956 1.00 0.00 O ATOM 419 CB SER A 53 -2.483 10.095 -2.437 1.00 0.00 C ATOM 420 OG SER A 53 -2.060 11.400 -2.849 1.00 0.00 O ATOM 0 H SER A 53 -2.812 7.353 -2.324 1.00 0.00 H new ATOM 0 HA SER A 53 -2.038 9.351 -4.387 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.572 10.065 -2.406 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.130 9.908 -1.423 1.00 0.00 H new ATOM 0 HG SER A 53 -2.414 12.070 -2.227 1.00 0.00 H new ATOM 421 N PHE A 54 0.457 9.743 -3.158 1.00 0.00 N ATOM 422 CA PHE A 54 1.892 9.510 -3.009 1.00 0.00 C ATOM 423 C PHE A 54 2.597 10.683 -2.370 1.00 0.00 C ATOM 424 O PHE A 54 2.421 11.846 -2.763 1.00 0.00 O ATOM 425 CB PHE A 54 2.540 9.227 -4.397 1.00 0.00 C ATOM 426 CG PHE A 54 1.887 8.132 -5.255 1.00 0.00 C ATOM 427 CD1 PHE A 54 0.747 8.400 -6.016 1.00 0.00 C ATOM 428 CD2 PHE A 54 2.448 6.849 -5.283 1.00 0.00 C ATOM 429 CE1 PHE A 54 0.173 7.396 -6.793 1.00 0.00 C ATOM 430 CE2 PHE A 54 1.873 5.848 -6.058 1.00 0.00 C ATOM 431 CZ PHE A 54 0.736 6.122 -6.813 1.00 0.00 C ATOM 0 H PHE A 54 0.200 10.723 -3.279 1.00 0.00 H new ATOM 0 HA PHE A 54 2.006 8.645 -2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.536 10.155 -4.969 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.583 8.956 -4.236 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.310 9.387 -6.002 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.332 6.636 -4.700 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.709 7.606 -7.380 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.308 4.860 -6.074 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.289 5.345 -7.416 1.00 0.00 H new ATOM 432 N TYR A 55 3.537 10.367 -1.273 1.00 0.00 N ATOM 433 CA TYR A 55 4.292 11.393 -0.548 1.00 0.00 C ATOM 434 C TYR A 55 5.731 10.963 -0.380 1.00 0.00 C ATOM 435 O TYR A 55 6.032 9.750 -0.357 1.00 0.00 O ATOM 436 CB TYR A 55 3.687 11.600 0.871 1.00 0.00 C ATOM 437 CG TYR A 55 2.192 11.283 1.053 1.00 0.00 C ATOM 438 CD1 TYR A 55 1.744 9.985 1.300 1.00 0.00 C ATOM 439 CD2 TYR A 55 1.260 12.334 0.976 1.00 0.00 C ATOM 440 CE1 TYR A 55 0.385 9.733 1.467 1.00 0.00 C ATOM 441 CE2 TYR A 55 -0.097 12.075 1.143 1.00 0.00 C ATOM 442 CZ TYR A 55 -0.533 10.776 1.389 1.00 0.00 C ATOM 443 OH TYR A 55 -1.868 10.531 1.556 1.00 0.00 O ATOM 0 H TYR A 55 3.721 9.417 -0.950 1.00 0.00 H new ATOM 0 HA TYR A 55 4.239 12.318 -1.122 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.250 10.983 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.849 12.639 1.159 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.454 9.173 1.362 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.598 13.342 0.787 1.00 0.00 H new ATOM 0 HE1 TYR A 55 0.043 8.727 1.657 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.812 12.882 1.082 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.368 11.370 1.472 1.00 0.00 H new ATOM 444 N ALA A 56 6.776 11.997 -0.219 1.00 0.00 N ATOM 445 CA ALA A 56 8.199 11.670 -0.139 1.00 0.00 C ATOM 446 C ALA A 56 8.559 11.041 1.185 1.00 0.00 C ATOM 447 O ALA A 56 9.633 10.427 1.333 1.00 0.00 O ATOM 448 CB ALA A 56 8.994 12.958 -0.421 1.00 0.00 C ATOM 0 H ALA A 56 6.575 12.995 -0.154 1.00 0.00 H new ATOM 0 HA ALA A 56 8.454 10.918 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.062 12.745 -0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.746 13.328 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.737 13.714 0.321 1.00 0.00 H new ATOM 449 N ASN A 57 7.608 11.204 2.309 1.00 0.00 N ATOM 450 CA ASN A 57 7.784 10.488 3.568 1.00 0.00 C ATOM 451 C ASN A 57 6.505 10.414 4.369 1.00 0.00 C ATOM 452 O ASN A 57 5.501 11.084 4.094 1.00 0.00 O ATOM 453 CB ASN A 57 8.920 11.143 4.405 1.00 0.00 C ATOM 454 CG ASN A 57 8.499 11.918 5.660 1.00 0.00 C ATOM 455 OD1 ASN A 57 7.458 12.703 5.588 1.00 0.00 O flip ATOM 456 ND2 ASN A 57 9.093 11.824 6.724 1.00 0.00 N flip ATOM 0 H ASN A 57 6.789 11.811 2.279 1.00 0.00 H new ATOM 0 HA ASN A 57 8.065 9.464 3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.614 10.359 4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.471 11.823 3.755 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.908 11.216 6.801 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.773 12.353 7.535 1.00 0.00 H new ATOM 457 N ALA A 58 6.514 9.452 5.497 1.00 0.00 N ATOM 458 CA ALA A 58 5.423 9.332 6.455 1.00 0.00 C ATOM 459 C ALA A 58 4.940 10.660 6.984 1.00 0.00 C ATOM 460 O ALA A 58 3.736 10.972 6.945 1.00 0.00 O ATOM 461 CB ALA A 58 5.901 8.396 7.590 1.00 0.00 C ATOM 0 H ALA A 58 7.287 8.811 5.675 1.00 0.00 H new ATOM 0 HA ALA A 58 4.553 8.910 5.952 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.106 8.283 8.328 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.152 7.420 7.175 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.782 8.824 8.068 1.00 0.00 H new ATOM 462 N SER A 59 5.943 11.562 7.591 1.00 0.00 N ATOM 463 CA SER A 59 5.559 12.772 8.310 1.00 0.00 C ATOM 464 C SER A 59 4.566 13.616 7.549 1.00 0.00 C ATOM 465 O SER A 59 3.859 14.460 8.138 1.00 0.00 O ATOM 466 CB SER A 59 6.798 13.589 8.750 1.00 0.00 C ATOM 467 OG SER A 59 6.537 14.441 9.871 1.00 0.00 O ATOM 0 H SER A 59 6.949 11.402 7.548 1.00 0.00 H new ATOM 0 HA SER A 59 5.045 12.445 9.214 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.607 12.904 9.002 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.143 14.195 7.912 1.00 0.00 H new ATOM 0 HG SER A 59 7.352 14.931 10.106 1.00 0.00 H new ATOM 468 N GLU A 60 4.445 13.404 6.092 1.00 0.00 N ATOM 469 CA GLU A 60 3.396 14.047 5.301 1.00 0.00 C ATOM 470 C GLU A 60 2.070 13.346 5.481 1.00 0.00 C ATOM 471 O GLU A 60 1.116 13.890 6.051 1.00 0.00 O ATOM 472 CB GLU A 60 3.834 14.052 3.810 1.00 0.00 C ATOM 473 CG GLU A 60 2.704 14.147 2.732 1.00 0.00 C ATOM 474 CD GLU A 60 2.276 15.534 2.246 1.00 0.00 C ATOM 475 OE1 GLU A 60 3.092 16.054 1.287 1.00 0.00 O ATOM 476 OE2 GLU A 60 1.293 16.119 2.680 1.00 0.00 O ATOM 0 H GLU A 60 5.072 12.808 5.551 1.00 0.00 H new ATOM 0 HA GLU A 60 3.258 15.073 5.642 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.514 14.890 3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.404 13.142 3.622 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.026 13.575 1.862 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.821 13.648 3.132 1.00 0.00 H new ATOM 477 N ALA A 61 1.964 11.989 4.901 1.00 0.00 N ATOM 478 CA ALA A 61 0.757 11.180 5.017 1.00 0.00 C ATOM 479 C ALA A 61 0.247 11.089 6.435 1.00 0.00 C ATOM 480 O ALA A 61 -0.901 10.664 6.675 1.00 0.00 O ATOM 481 CB ALA A 61 1.057 9.799 4.404 1.00 0.00 C ATOM 0 H ALA A 61 2.720 11.535 4.388 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.056 11.657 4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.171 9.169 4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.334 9.918 3.356 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.879 9.332 4.945 1.00 0.00 H new ATOM 482 N LEU A 62 1.158 11.483 7.531 1.00 0.00 N ATOM 483 CA LEU A 62 0.725 11.537 8.927 1.00 0.00 C ATOM 484 C LEU A 62 0.119 12.886 9.236 1.00 0.00 C ATOM 485 O LEU A 62 -0.909 13.004 9.916 1.00 0.00 O ATOM 486 CB LEU A 62 1.917 11.236 9.877 1.00 0.00 C ATOM 487 CG LEU A 62 1.961 9.856 10.588 1.00 0.00 C ATOM 488 CD1 LEU A 62 3.242 9.104 10.203 1.00 0.00 C ATOM 489 CD2 LEU A 62 1.868 9.972 12.118 1.00 0.00 C ATOM 0 H LEU A 62 2.135 11.740 7.388 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.037 10.774 9.086 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.836 11.343 9.301 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.932 12.007 10.647 1.00 0.00 H new ATOM 0 HG LEU A 62 1.086 9.300 10.252 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.262 8.138 10.707 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.264 8.951 9.124 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.111 9.689 10.504 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.904 8.977 12.561 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.704 10.565 12.489 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.930 10.457 12.390 1.00 0.00 H new ATOM 490 N ALA A 63 0.856 14.060 8.720 1.00 0.00 N ATOM 491 CA ALA A 63 0.306 15.413 8.771 1.00 0.00 C ATOM 492 C ALA A 63 -1.077 15.449 8.164 1.00 0.00 C ATOM 493 O ALA A 63 -1.948 16.229 8.571 1.00 0.00 O ATOM 494 CB ALA A 63 1.293 16.356 8.062 1.00 0.00 C ATOM 0 H ALA A 63 1.784 14.004 8.300 1.00 0.00 H new ATOM 0 HA ALA A 63 0.188 15.745 9.802 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.905 17.374 8.086 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.257 16.323 8.570 1.00 0.00 H new ATOM 0 HB3 ALA A 63 1.418 16.040 7.026 1.00 0.00 H new ATOM 495 N ALA A 64 -1.347 14.473 7.082 1.00 0.00 N ATOM 496 CA ALA A 64 -2.693 14.290 6.540 1.00 0.00 C ATOM 497 C ALA A 64 -3.580 13.697 7.624 1.00 0.00 C ATOM 498 O ALA A 64 -4.747 14.061 7.810 1.00 0.00 O ATOM 499 CB ALA A 64 -2.587 13.397 5.297 1.00 0.00 C ATOM 0 H ALA A 64 -0.634 13.881 6.655 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.146 15.234 6.236 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -3.579 13.245 4.873 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.946 13.877 4.558 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -2.160 12.434 5.576 1.00 0.00 H new ATOM 500 N GLY A 65 -2.915 12.670 8.466 1.00 0.00 N ATOM 501 CA GLY A 65 -3.551 12.121 9.660 1.00 0.00 C ATOM 502 C GLY A 65 -4.154 10.764 9.345 1.00 0.00 C ATOM 503 O GLY A 65 -5.303 10.454 9.681 1.00 0.00 O ATOM 0 H GLY A 65 -1.990 12.288 8.270 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.819 12.026 10.462 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.326 12.800 10.015 1.00 0.00 H new ATOM 504 N PHE A 66 -3.275 9.848 8.586 1.00 0.00 N ATOM 505 CA PHE A 66 -3.749 8.584 8.034 1.00 0.00 C ATOM 506 C PHE A 66 -3.168 7.395 8.756 1.00 0.00 C ATOM 507 O PHE A 66 -2.376 7.550 9.713 1.00 0.00 O ATOM 508 CB PHE A 66 -3.372 8.515 6.518 1.00 0.00 C ATOM 509 CG PHE A 66 -4.291 7.645 5.649 1.00 0.00 C ATOM 510 CD1 PHE A 66 -5.567 7.313 6.127 1.00 0.00 C ATOM 511 CD2 PHE A 66 -3.876 7.175 4.403 1.00 0.00 C ATOM 512 CE1 PHE A 66 -6.410 6.510 5.367 1.00 0.00 C ATOM 513 CE2 PHE A 66 -4.723 6.372 3.642 1.00 0.00 C ATOM 514 CZ PHE A 66 -5.986 6.039 4.127 1.00 0.00 C ATOM 0 H PHE A 66 -2.290 10.038 8.401 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.831 8.546 8.161 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.371 9.528 6.115 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -2.353 8.137 6.431 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -5.895 7.682 7.087 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -2.897 7.434 4.028 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -7.391 6.252 5.737 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -4.401 6.008 2.677 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.640 5.412 3.538 1.00 0.00 H new ATOM 515 N ARG A 67 -3.527 6.043 8.278 1.00 0.00 N ATOM 516 CA ARG A 67 -3.152 4.844 9.030 1.00 0.00 C ATOM 517 C ARG A 67 -1.865 4.251 8.508 1.00 0.00 C ATOM 518 O ARG A 67 -1.849 3.489 7.534 1.00 0.00 O ATOM 519 CB ARG A 67 -4.313 3.818 9.006 1.00 0.00 C ATOM 520 CG ARG A 67 -3.976 2.437 9.631 1.00 0.00 C ATOM 521 CD ARG A 67 -3.132 2.556 10.906 1.00 0.00 C ATOM 522 NE ARG A 67 -3.908 1.986 12.037 1.00 0.00 N ATOM 523 CZ ARG A 67 -4.066 2.551 13.226 1.00 0.00 C ATOM 524 NH1 ARG A 67 -3.552 3.695 13.568 1.00 0.00 N ATOM 525 NH2 ARG A 67 -4.777 1.922 14.093 1.00 0.00 N ATOM 0 H ARG A 67 -4.044 5.859 7.418 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.970 5.124 10.068 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.165 4.243 9.537 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.624 3.667 7.972 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.902 1.911 9.861 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.439 1.833 8.900 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.188 2.024 10.787 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.887 3.600 11.102 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.358 1.083 11.886 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.984 4.219 12.902 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.716 4.069 14.503 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.195 1.023 13.854 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.923 2.322 15.020 1.00 0.00 H new ATOM 526 N PRO A 68 -0.638 4.600 9.264 1.00 0.00 N ATOM 527 CA PRO A 68 0.791 4.184 8.938 1.00 0.00 C ATOM 528 C PRO A 68 1.268 2.772 9.160 1.00 0.00 C ATOM 529 O PRO A 68 1.540 2.377 10.325 1.00 0.00 O ATOM 530 CB PRO A 68 1.694 5.095 9.799 1.00 0.00 C ATOM 531 CG PRO A 68 0.823 5.228 11.055 1.00 0.00 C ATOM 532 CD PRO A 68 -0.583 5.448 10.487 1.00 0.00 C ATOM 0 HA PRO A 68 0.835 4.272 7.852 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.662 4.641 10.010 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.889 6.056 9.324 1.00 0.00 H new ATOM 0 HG2 PRO A 68 0.871 4.332 11.675 1.00 0.00 H new ATOM 0 HG3 PRO A 68 1.141 6.064 11.678 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.349 5.156 11.205 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.753 6.498 10.248 1.00 0.00 H new ATOM 533 N CYS A 69 1.431 1.850 8.016 1.00 0.00 N ATOM 534 CA CYS A 69 2.153 0.589 8.115 1.00 0.00 C ATOM 535 C CYS A 69 3.511 0.746 7.449 1.00 0.00 C ATOM 536 O CYS A 69 3.705 0.640 6.230 1.00 0.00 O ATOM 537 CB CYS A 69 1.325 -0.639 7.712 1.00 0.00 C ATOM 538 SG CYS A 69 0.715 -0.674 6.027 1.00 0.00 S ATOM 0 H CYS A 69 1.051 2.036 7.088 1.00 0.00 H new ATOM 0 HA CYS A 69 2.347 0.359 9.163 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.934 -1.529 7.873 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.471 -0.711 8.386 1.00 0.00 H new ATOM 0 HG CYS A 69 1.714 -0.568 5.202 1.00 0.00 H new ATOM 539 N LYS A 70 4.623 1.126 8.375 1.00 0.00 N ATOM 540 CA LYS A 70 5.993 1.354 7.926 1.00 0.00 C ATOM 541 C LYS A 70 6.579 0.062 7.406 1.00 0.00 C ATOM 542 O LYS A 70 7.209 0.017 6.339 1.00 0.00 O ATOM 543 CB LYS A 70 6.824 1.981 9.074 1.00 0.00 C ATOM 544 CG LYS A 70 7.541 0.961 9.992 1.00 0.00 C ATOM 545 CD LYS A 70 8.662 1.554 10.854 1.00 0.00 C ATOM 546 CE LYS A 70 9.337 0.431 11.651 1.00 0.00 C ATOM 547 NZ LYS A 70 8.556 0.157 12.871 1.00 0.00 N ATOM 0 H LYS A 70 4.495 1.250 9.379 1.00 0.00 H new ATOM 0 HA LYS A 70 6.010 2.065 7.100 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.571 2.646 8.641 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.165 2.597 9.685 1.00 0.00 H new ATOM 0 HG2 LYS A 70 6.802 0.500 10.647 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.958 0.166 9.374 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.394 2.058 10.223 1.00 0.00 H new ATOM 0 HD3 LYS A 70 8.256 2.304 11.533 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.408 -0.470 11.042 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.355 0.719 11.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.013 -0.604 13.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.510 1.017 13.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 7.593 -0.135 12.608 1.00 0.00 H new ATOM 548 N ARG A 71 6.395 -1.132 8.256 1.00 0.00 N ATOM 549 CA ARG A 71 6.702 -2.476 7.757 1.00 0.00 C ATOM 550 C ARG A 71 5.551 -2.925 6.877 1.00 0.00 C ATOM 551 O ARG A 71 5.642 -2.900 5.645 1.00 0.00 O ATOM 552 CB ARG A 71 6.955 -3.449 8.933 1.00 0.00 C ATOM 553 CG ARG A 71 7.049 -4.948 8.539 1.00 0.00 C ATOM 554 CD ARG A 71 7.668 -5.187 7.157 1.00 0.00 C ATOM 555 NE ARG A 71 8.993 -5.834 7.338 1.00 0.00 N ATOM 556 CZ ARG A 71 9.195 -7.125 7.566 1.00 0.00 C ATOM 557 NH1 ARG A 71 8.247 -8.009 7.666 1.00 0.00 N ATOM 558 NH2 ARG A 71 10.411 -7.522 7.692 1.00 0.00 N ATOM 0 H ARG A 71 6.053 -1.104 9.217 1.00 0.00 H new ATOM 0 HA ARG A 71 7.617 -2.467 7.165 1.00 0.00 H new ATOM 0 HB2 ARG A 71 7.882 -3.161 9.430 1.00 0.00 H new ATOM 0 HB3 ARG A 71 6.153 -3.330 9.661 1.00 0.00 H new ATOM 0 HG2 ARG A 71 7.641 -5.474 9.288 1.00 0.00 H new ATOM 0 HG3 ARG A 71 6.050 -5.383 8.559 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.017 -5.820 6.555 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.777 -4.243 6.623 1.00 0.00 H new ATOM 0 HE ARG A 71 9.817 -5.235 7.282 1.00 0.00 H new ATOM 0 HH11 ARG A 71 7.272 -7.725 7.568 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.478 -8.987 7.843 1.00 0.00 H new ATOM 0 HH21 ARG A 71 11.177 -6.852 7.616 1.00 0.00 H new ATOM 0 HH22 ARG A 71 10.610 -8.507 7.868 1.00 0.00 H new ATOM 559 N CYS A 72 4.357 -3.425 7.590 1.00 0.00 N ATOM 560 CA CYS A 72 3.080 -3.691 6.951 1.00 0.00 C ATOM 561 C CYS A 72 2.075 -4.244 7.950 1.00 0.00 C ATOM 562 O CYS A 72 1.451 -5.293 7.748 1.00 0.00 O ATOM 563 CB CYS A 72 3.284 -4.566 5.702 1.00 0.00 C ATOM 564 SG CYS A 72 3.190 -3.527 4.205 1.00 0.00 S ATOM 0 H CYS A 72 4.354 -3.618 8.592 1.00 0.00 H new ATOM 0 HA CYS A 72 2.643 -2.758 6.596 1.00 0.00 H new ATOM 0 HB2 CYS A 72 4.251 -5.066 5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.524 -5.346 5.664 1.00 0.00 H new ATOM 0 HG CYS A 72 3.009 -2.286 4.549 1.00 0.00 H new