USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=14 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 -170:sc= 0.0887! USER MOD Set 1.2: A 41 SER OG : rot 74:sc= 1.22 USER MOD Set 1.3: A 42 CYS SG : rot 7:sc= 0.936 USER MOD Set 1.4: A 69 CYS SG : rot -121:sc= -0.938! USER MOD Set 1.5: A 72 CYS SG : rot -10:sc= -0.573 USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= -0.132 USER MOD Set 2.2: A 51 ASN : amide:sc= -9.49! C(o=-9.6!,f=-11!) USER MOD Single : A 8 THR OG1 : rot -28:sc= 0.104 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.322 K(o=-0.32,f=-4.2!) USER MOD Single : A 15 SER OG : rot -130:sc= 0.0502 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HE2:sc= -0.534 X(o=-0.53,f=-0.48) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 30:sc= -1.49 USER MOD Single : A 57 ASN : amide:sc= -2.39! C(o=-2.4!,f=-7.1!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00422) USER MOD ----------------------------------------------------------------- ATOM 53 N THR A 8 7.316 12.000 -12.379 1.00 0.00 N ATOM 54 CA THR A 8 6.014 11.645 -12.930 1.00 0.00 C ATOM 55 C THR A 8 5.328 10.593 -12.084 1.00 0.00 C ATOM 56 O THR A 8 5.966 9.750 -11.441 1.00 0.00 O ATOM 57 CB THR A 8 6.146 11.169 -14.416 1.00 0.00 C ATOM 58 OG1 THR A 8 7.093 10.115 -14.520 1.00 0.00 O ATOM 59 CG2 THR A 8 6.628 12.226 -15.433 1.00 0.00 C ATOM 0 HA THR A 8 5.392 12.540 -12.915 1.00 0.00 H new ATOM 0 HB THR A 8 5.123 10.887 -14.664 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.761 10.204 -13.808 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.680 11.779 -16.426 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.929 13.062 -15.448 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.616 12.584 -15.145 1.00 0.00 H new ATOM 60 N ASP A 9 3.849 10.664 -12.043 1.00 0.00 N ATOM 61 CA ASP A 9 3.050 9.688 -11.309 1.00 0.00 C ATOM 62 C ASP A 9 3.334 8.285 -11.793 1.00 0.00 C ATOM 63 O ASP A 9 2.972 7.289 -11.150 1.00 0.00 O ATOM 64 CB ASP A 9 1.542 10.037 -11.405 1.00 0.00 C ATOM 65 CG ASP A 9 0.680 9.708 -10.176 1.00 0.00 C ATOM 66 OD1 ASP A 9 0.918 10.547 -9.123 1.00 0.00 O ATOM 67 OD2 ASP A 9 -0.114 8.780 -10.148 1.00 0.00 O ATOM 0 H ASP A 9 3.302 11.384 -12.515 1.00 0.00 H new ATOM 0 HA ASP A 9 3.332 9.729 -10.257 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.452 11.104 -11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.125 9.512 -12.264 1.00 0.00 H new ATOM 68 N ASP A 10 4.032 8.163 -13.092 1.00 0.00 N ATOM 69 CA ASP A 10 4.467 6.870 -13.614 1.00 0.00 C ATOM 70 C ASP A 10 5.619 6.322 -12.806 1.00 0.00 C ATOM 71 O ASP A 10 5.599 5.175 -12.334 1.00 0.00 O ATOM 72 CB ASP A 10 4.818 6.987 -15.120 1.00 0.00 C ATOM 73 CG ASP A 10 4.237 5.909 -16.048 1.00 0.00 C ATOM 74 OD1 ASP A 10 3.092 5.346 -15.556 1.00 0.00 O ATOM 75 OD2 ASP A 10 4.763 5.584 -17.102 1.00 0.00 O ATOM 0 H ASP A 10 4.251 8.955 -13.696 1.00 0.00 H new ATOM 0 HA ASP A 10 3.645 6.160 -13.521 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.479 7.960 -15.474 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.903 6.973 -15.219 1.00 0.00 H new ATOM 76 N GLN A 11 6.760 7.236 -12.571 1.00 0.00 N ATOM 77 CA GLN A 11 7.906 6.842 -11.756 1.00 0.00 C ATOM 78 C GLN A 11 7.452 6.399 -10.380 1.00 0.00 C ATOM 79 O GLN A 11 7.827 5.344 -9.853 1.00 0.00 O ATOM 80 CB GLN A 11 8.870 8.043 -11.649 1.00 0.00 C ATOM 81 CG GLN A 11 10.228 7.917 -12.416 1.00 0.00 C ATOM 82 CD GLN A 11 11.529 8.297 -11.698 1.00 0.00 C ATOM 83 OE1 GLN A 11 12.338 7.446 -11.364 1.00 0.00 O ATOM 84 NE2 GLN A 11 11.775 9.550 -11.411 1.00 0.00 N ATOM 0 H GLN A 11 6.821 8.180 -12.953 1.00 0.00 H new ATOM 0 HA GLN A 11 8.418 6.001 -12.223 1.00 0.00 H new ATOM 0 HB2 GLN A 11 8.352 8.930 -12.015 1.00 0.00 H new ATOM 0 HB3 GLN A 11 9.088 8.213 -10.595 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.325 6.882 -12.745 1.00 0.00 H new ATOM 0 HG3 GLN A 11 10.157 8.532 -13.313 1.00 0.00 H new ATOM 0 HE21 GLN A 11 11.111 10.275 -11.682 1.00 0.00 H new ATOM 0 HE22 GLN A 11 12.631 9.801 -10.916 1.00 0.00 H new ATOM 85 N ARG A 12 6.498 7.308 -9.707 1.00 0.00 N ATOM 86 CA ARG A 12 5.884 7.038 -8.416 1.00 0.00 C ATOM 87 C ARG A 12 5.429 5.610 -8.248 1.00 0.00 C ATOM 88 O ARG A 12 5.961 4.782 -7.471 1.00 0.00 O ATOM 89 CB ARG A 12 4.632 7.983 -8.290 1.00 0.00 C ATOM 90 CG ARG A 12 4.903 9.420 -7.792 1.00 0.00 C ATOM 91 CD ARG A 12 5.631 9.476 -6.443 1.00 0.00 C ATOM 92 NE ARG A 12 6.184 10.845 -6.274 1.00 0.00 N ATOM 93 CZ ARG A 12 5.475 11.966 -6.276 1.00 0.00 C ATOM 94 NH1 ARG A 12 4.183 12.017 -6.419 1.00 0.00 N ATOM 95 NH2 ARG A 12 6.113 13.072 -6.127 1.00 0.00 N ATOM 0 H ARG A 12 6.206 8.197 -10.113 1.00 0.00 H new ATOM 0 HA ARG A 12 6.633 7.216 -7.644 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.151 8.045 -9.266 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.918 7.515 -7.612 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.497 9.948 -8.538 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.955 9.950 -7.706 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.945 9.240 -5.630 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.430 8.736 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 12 7.192 10.930 -6.146 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.649 11.156 -6.540 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.704 12.918 -6.410 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.127 13.065 -6.013 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.606 13.957 -6.123 1.00 0.00 H new ATOM 96 N TRP A 13 4.241 5.226 -9.052 1.00 0.00 N ATOM 97 CA TRP A 13 3.548 3.967 -8.822 1.00 0.00 C ATOM 98 C TRP A 13 4.281 2.809 -9.444 1.00 0.00 C ATOM 99 O TRP A 13 4.156 1.653 -9.000 1.00 0.00 O ATOM 100 CB TRP A 13 2.092 4.100 -9.383 1.00 0.00 C ATOM 101 CG TRP A 13 1.399 2.727 -9.335 1.00 0.00 C ATOM 102 CD1 TRP A 13 1.263 1.838 -10.418 1.00 0.00 C ATOM 103 CD2 TRP A 13 0.905 2.076 -8.227 1.00 0.00 C ATOM 104 NE1 TRP A 13 0.678 0.623 -10.009 1.00 0.00 N ATOM 105 CE2 TRP A 13 0.472 0.792 -8.646 1.00 0.00 C ATOM 106 CE3 TRP A 13 0.819 2.468 -6.865 1.00 0.00 C ATOM 107 CZ2 TRP A 13 -0.058 -0.108 -7.695 1.00 0.00 C ATOM 108 CZ3 TRP A 13 0.276 1.566 -5.951 1.00 0.00 C ATOM 109 CH2 TRP A 13 -0.159 0.296 -6.360 1.00 0.00 C ATOM 0 H TRP A 13 3.843 5.800 -9.796 1.00 0.00 H new ATOM 0 HA TRP A 13 3.510 3.759 -7.753 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.529 4.825 -8.795 1.00 0.00 H new ATOM 0 HB3 TRP A 13 2.118 4.471 -10.408 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.567 2.058 -11.430 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.457 -0.192 -10.581 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.165 3.440 -6.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.381 -1.094 -7.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.189 1.849 -4.912 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.579 -0.381 -5.631 1.00 0.00 H new ATOM 110 N GLN A 14 5.127 3.090 -10.627 1.00 0.00 N ATOM 111 CA GLN A 14 6.033 2.078 -11.169 1.00 0.00 C ATOM 112 C GLN A 14 7.000 1.643 -10.079 1.00 0.00 C ATOM 113 O GLN A 14 7.516 0.519 -10.057 1.00 0.00 O ATOM 114 CB GLN A 14 6.800 2.653 -12.374 1.00 0.00 C ATOM 115 CG GLN A 14 7.925 1.745 -12.979 1.00 0.00 C ATOM 116 CD GLN A 14 7.594 0.312 -13.410 1.00 0.00 C ATOM 117 OE1 GLN A 14 6.548 -0.224 -13.079 1.00 0.00 O ATOM 118 NE2 GLN A 14 8.445 -0.363 -14.141 1.00 0.00 N ATOM 0 H GLN A 14 5.135 3.979 -11.127 1.00 0.00 H new ATOM 0 HA GLN A 14 5.462 1.213 -11.507 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.081 2.877 -13.162 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.249 3.600 -12.074 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.328 2.262 -13.850 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.727 1.687 -12.243 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.324 0.067 -14.428 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.229 -1.319 -14.424 1.00 0.00 H new ATOM 119 N SER A 15 7.245 2.658 -9.023 1.00 0.00 N ATOM 120 CA SER A 15 8.006 2.354 -7.818 1.00 0.00 C ATOM 121 C SER A 15 7.263 1.379 -6.936 1.00 0.00 C ATOM 122 O SER A 15 7.886 0.466 -6.350 1.00 0.00 O ATOM 123 CB SER A 15 8.421 3.635 -7.053 1.00 0.00 C ATOM 124 OG SER A 15 9.591 3.449 -6.248 1.00 0.00 O ATOM 0 H SER A 15 6.903 3.618 -9.070 1.00 0.00 H new ATOM 0 HA SER A 15 8.932 1.870 -8.129 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.602 4.437 -7.769 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.596 3.956 -6.417 1.00 0.00 H new ATOM 0 HG SER A 15 9.421 3.781 -5.342 1.00 0.00 H new ATOM 125 N VAL A 16 5.792 1.566 -6.755 1.00 0.00 N ATOM 126 CA VAL A 16 5.015 0.540 -6.060 1.00 0.00 C ATOM 127 C VAL A 16 5.097 -0.805 -6.739 1.00 0.00 C ATOM 128 O VAL A 16 5.479 -1.843 -6.125 1.00 0.00 O ATOM 129 CB VAL A 16 3.544 0.956 -5.690 1.00 0.00 C ATOM 130 CG1 VAL A 16 2.883 0.111 -4.544 1.00 0.00 C ATOM 131 CG2 VAL A 16 3.399 2.423 -5.223 1.00 0.00 C ATOM 0 H VAL A 16 5.259 2.372 -7.083 1.00 0.00 H new ATOM 0 HA VAL A 16 5.506 0.435 -5.092 1.00 0.00 H new ATOM 0 HB VAL A 16 3.042 0.782 -6.642 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.871 0.473 -4.362 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.845 -0.937 -4.840 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.473 0.209 -3.633 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.355 2.628 -4.988 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.010 2.584 -4.335 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.730 3.092 -6.017 1.00 0.00 H new ATOM 132 N LEU A 17 4.677 -0.914 -8.150 1.00 0.00 N ATOM 133 CA LEU A 17 4.799 -2.172 -8.921 1.00 0.00 C ATOM 134 C LEU A 17 6.176 -2.752 -8.739 1.00 0.00 C ATOM 135 O LEU A 17 6.408 -3.967 -8.711 1.00 0.00 O ATOM 136 CB LEU A 17 4.481 -1.930 -10.423 1.00 0.00 C ATOM 137 CG LEU A 17 3.089 -1.316 -10.757 1.00 0.00 C ATOM 138 CD1 LEU A 17 2.857 -1.330 -12.272 1.00 0.00 C ATOM 139 CD2 LEU A 17 1.939 -2.049 -10.048 1.00 0.00 C ATOM 0 H LEU A 17 4.280 -0.139 -8.681 1.00 0.00 H new ATOM 0 HA LEU A 17 4.071 -2.891 -8.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.249 -1.273 -10.831 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.566 -2.883 -10.946 1.00 0.00 H new ATOM 0 HG LEU A 17 3.096 -0.289 -10.392 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.881 -0.899 -12.495 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.633 -0.744 -12.764 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.891 -2.357 -12.636 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.991 -1.582 -10.314 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.928 -3.094 -10.357 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.081 -1.991 -8.969 1.00 0.00 H new ATOM 205 N PHE A 27 9.578 7.368 -0.178 1.00 0.00 N ATOM 206 CA PHE A 27 8.261 7.983 -0.425 1.00 0.00 C ATOM 207 C PHE A 27 7.132 7.108 0.053 1.00 0.00 C ATOM 208 O PHE A 27 7.275 5.867 0.137 1.00 0.00 O ATOM 209 CB PHE A 27 8.119 8.278 -1.948 1.00 0.00 C ATOM 210 CG PHE A 27 7.654 7.138 -2.868 1.00 0.00 C ATOM 211 CD1 PHE A 27 8.182 5.852 -2.740 1.00 0.00 C ATOM 212 CD2 PHE A 27 6.700 7.396 -3.862 1.00 0.00 C ATOM 213 CE1 PHE A 27 7.760 4.835 -3.592 1.00 0.00 C ATOM 214 CE2 PHE A 27 6.279 6.379 -4.711 1.00 0.00 C ATOM 215 CZ PHE A 27 6.810 5.098 -4.578 1.00 0.00 C ATOM 0 HA PHE A 27 8.201 8.912 0.141 1.00 0.00 H new ATOM 0 HB2 PHE A 27 7.419 9.105 -2.063 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.086 8.626 -2.311 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.919 5.646 -1.978 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.290 8.389 -3.969 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.169 3.841 -3.489 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.541 6.582 -5.473 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.486 4.308 -5.239 1.00 0.00 H new ATOM 216 N VAL A 28 5.858 7.745 0.459 1.00 0.00 N ATOM 217 CA VAL A 28 4.715 6.996 0.989 1.00 0.00 C ATOM 218 C VAL A 28 3.610 6.905 -0.037 1.00 0.00 C ATOM 219 O VAL A 28 3.614 7.603 -1.061 1.00 0.00 O ATOM 220 CB VAL A 28 4.197 7.687 2.311 1.00 0.00 C ATOM 221 CG1 VAL A 28 4.129 6.786 3.578 1.00 0.00 C ATOM 222 CG2 VAL A 28 5.037 8.909 2.754 1.00 0.00 C ATOM 0 H VAL A 28 5.693 8.750 0.396 1.00 0.00 H new ATOM 0 HA VAL A 28 5.035 5.980 1.222 1.00 0.00 H new ATOM 0 HB VAL A 28 3.192 7.963 1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.759 7.370 4.421 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.455 5.949 3.394 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.124 6.407 3.808 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.617 9.327 3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.065 8.597 2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.021 9.665 1.969 1.00 0.00 H new ATOM 223 N PHE A 29 2.510 5.961 0.258 1.00 0.00 N ATOM 224 CA PHE A 29 1.331 5.829 -0.597 1.00 0.00 C ATOM 225 C PHE A 29 0.089 5.662 0.246 1.00 0.00 C ATOM 226 O PHE A 29 0.077 4.899 1.230 1.00 0.00 O ATOM 227 CB PHE A 29 1.480 4.587 -1.528 1.00 0.00 C ATOM 228 CG PHE A 29 0.809 3.282 -1.076 1.00 0.00 C ATOM 229 CD1 PHE A 29 1.346 2.562 -0.003 1.00 0.00 C ATOM 230 CD2 PHE A 29 -0.304 2.776 -1.753 1.00 0.00 C ATOM 231 CE1 PHE A 29 0.767 1.363 0.402 1.00 0.00 C ATOM 232 CE2 PHE A 29 -0.878 1.570 -1.355 1.00 0.00 C ATOM 233 CZ PHE A 29 -0.346 0.866 -0.276 1.00 0.00 C ATOM 0 H PHE A 29 2.502 5.345 1.071 1.00 0.00 H new ATOM 0 HA PHE A 29 1.243 6.732 -1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.080 4.850 -2.507 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.544 4.391 -1.660 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.216 2.939 0.514 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.721 3.321 -2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.178 0.819 1.239 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.736 1.181 -1.883 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.796 -0.065 0.035 1.00 0.00 H new ATOM 234 N ALA A 30 -1.100 6.460 -0.122 1.00 0.00 N ATOM 235 CA ALA A 30 -2.289 6.505 0.727 1.00 0.00 C ATOM 236 C ALA A 30 -3.524 6.092 -0.037 1.00 0.00 C ATOM 237 O ALA A 30 -4.213 6.920 -0.653 1.00 0.00 O ATOM 238 CB ALA A 30 -2.396 7.929 1.301 1.00 0.00 C ATOM 0 H ALA A 30 -1.169 7.019 -0.972 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.204 5.792 1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.275 7.998 1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.503 8.154 1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.485 8.645 0.484 1.00 0.00 H new ATOM 239 N VAL A 31 -3.873 4.656 -0.007 1.00 0.00 N ATOM 240 CA VAL A 31 -5.098 4.155 -0.637 1.00 0.00 C ATOM 241 C VAL A 31 -6.300 4.514 0.204 1.00 0.00 C ATOM 242 O VAL A 31 -6.590 3.876 1.227 1.00 0.00 O ATOM 243 CB VAL A 31 -4.982 2.598 -0.861 1.00 0.00 C ATOM 244 CG1 VAL A 31 -5.031 1.706 0.413 1.00 0.00 C ATOM 245 CG2 VAL A 31 -6.061 2.012 -1.805 1.00 0.00 C ATOM 0 H VAL A 31 -3.303 3.938 0.440 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.229 4.625 -1.612 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.984 2.554 -1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.942 0.658 0.127 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.208 1.973 1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.978 1.862 0.930 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.911 0.937 -1.906 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -7.050 2.203 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.982 2.483 -2.785 1.00 0.00 H new ATOM 246 N ARG A 32 -7.089 5.691 -0.228 1.00 0.00 N ATOM 247 CA ARG A 32 -8.160 6.237 0.600 1.00 0.00 C ATOM 248 C ARG A 32 -9.483 5.546 0.377 1.00 0.00 C ATOM 249 O ARG A 32 -10.555 6.181 0.420 1.00 0.00 O ATOM 250 CB ARG A 32 -8.271 7.765 0.333 1.00 0.00 C ATOM 251 CG ARG A 32 -8.896 8.583 1.493 1.00 0.00 C ATOM 252 CD ARG A 32 -9.506 9.908 1.017 1.00 0.00 C ATOM 253 NE ARG A 32 -8.403 10.797 0.573 1.00 0.00 N ATOM 254 CZ ARG A 32 -8.524 12.082 0.269 1.00 0.00 C ATOM 255 NH1 ARG A 32 -9.640 12.747 0.324 1.00 0.00 N ATOM 256 NH2 ARG A 32 -7.463 12.707 -0.104 1.00 0.00 N ATOM 0 H ARG A 32 -6.941 6.185 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.907 6.059 1.645 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.275 8.157 0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.868 7.920 -0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.667 7.986 1.980 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.131 8.787 2.242 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.204 9.732 0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.071 10.377 1.823 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.473 10.384 0.495 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.498 12.280 0.616 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.657 13.736 0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.572 12.213 -0.157 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.513 13.696 -0.347 1.00 0.00 H new ATOM 257 N THR A 33 -9.466 4.087 0.144 1.00 0.00 N ATOM 258 CA THR A 33 -10.696 3.298 0.094 1.00 0.00 C ATOM 259 C THR A 33 -10.750 2.327 1.253 1.00 0.00 C ATOM 260 O THR A 33 -11.810 2.059 1.834 1.00 0.00 O ATOM 261 CB THR A 33 -10.820 2.543 -1.271 1.00 0.00 C ATOM 262 OG1 THR A 33 -10.910 3.468 -2.347 1.00 0.00 O ATOM 263 CG2 THR A 33 -12.058 1.635 -1.440 1.00 0.00 C ATOM 0 H THR A 33 -8.614 3.544 0.005 1.00 0.00 H new ATOM 0 HA THR A 33 -11.543 3.979 0.178 1.00 0.00 H new ATOM 0 HB THR A 33 -9.925 1.922 -1.278 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.985 2.979 -3.193 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.034 1.166 -2.424 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.051 0.863 -0.670 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.964 2.234 -1.345 1.00 0.00 H new ATOM 264 N THR A 34 -9.465 1.697 1.632 1.00 0.00 N ATOM 265 CA THR A 34 -9.320 0.878 2.829 1.00 0.00 C ATOM 266 C THR A 34 -8.747 1.685 3.972 1.00 0.00 C ATOM 267 O THR A 34 -8.446 1.146 5.050 1.00 0.00 O ATOM 268 CB THR A 34 -8.423 -0.373 2.536 1.00 0.00 C ATOM 269 OG1 THR A 34 -8.896 -1.068 1.390 1.00 0.00 O ATOM 270 CG2 THR A 34 -8.363 -1.447 3.643 1.00 0.00 C ATOM 0 H THR A 34 -8.608 1.793 1.088 1.00 0.00 H new ATOM 0 HA THR A 34 -10.311 0.532 3.122 1.00 0.00 H new ATOM 0 HB THR A 34 -7.433 0.069 2.424 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.324 -1.845 1.220 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.712 -2.262 3.325 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.969 -1.005 4.558 1.00 0.00 H new ATOM 0 HG23 THR A 34 -9.365 -1.834 3.829 1.00 0.00 H new ATOM 271 N GLY A 35 -8.524 3.131 3.745 1.00 0.00 N ATOM 272 CA GLY A 35 -8.128 4.024 4.831 1.00 0.00 C ATOM 273 C GLY A 35 -6.782 3.626 5.389 1.00 0.00 C ATOM 274 O GLY A 35 -6.594 3.498 6.608 1.00 0.00 O ATOM 0 H GLY A 35 -8.629 3.589 2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.087 5.051 4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.877 3.996 5.622 1.00 0.00 H new ATOM 275 N ILE A 36 -5.705 3.368 4.405 1.00 0.00 N ATOM 276 CA ILE A 36 -4.349 3.031 4.826 1.00 0.00 C ATOM 277 C ILE A 36 -3.305 3.816 4.066 1.00 0.00 C ATOM 278 O ILE A 36 -3.349 3.961 2.837 1.00 0.00 O ATOM 279 CB ILE A 36 -4.086 1.472 4.773 1.00 0.00 C ATOM 280 CG1 ILE A 36 -3.939 0.865 3.342 1.00 0.00 C ATOM 281 CG2 ILE A 36 -5.175 0.651 5.536 1.00 0.00 C ATOM 282 CD1 ILE A 36 -2.673 0.017 3.097 1.00 0.00 C ATOM 0 H ILE A 36 -5.835 3.407 3.394 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.258 3.329 5.871 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.120 1.382 5.269 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.813 0.246 3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.952 1.681 2.619 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.944 -0.412 5.467 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.190 0.952 6.584 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.152 0.840 5.091 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.676 -0.353 2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.787 0.631 3.259 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.661 -0.827 3.787 1.00 0.00 H new ATOM 283 N PHE A 37 -2.199 4.371 4.877 1.00 0.00 N ATOM 284 CA PHE A 37 -1.018 5.015 4.285 1.00 0.00 C ATOM 285 C PHE A 37 0.222 4.254 4.688 1.00 0.00 C ATOM 286 O PHE A 37 0.445 4.022 5.904 1.00 0.00 O ATOM 287 CB PHE A 37 -0.899 6.484 4.789 1.00 0.00 C ATOM 288 CG PHE A 37 -0.100 6.745 6.075 1.00 0.00 C ATOM 289 CD1 PHE A 37 1.284 6.943 6.005 1.00 0.00 C ATOM 290 CD2 PHE A 37 -0.744 6.833 7.311 1.00 0.00 C ATOM 291 CE1 PHE A 37 2.015 7.211 7.157 1.00 0.00 C ATOM 292 CE2 PHE A 37 -0.013 7.109 8.464 1.00 0.00 C ATOM 293 CZ PHE A 37 1.366 7.294 8.387 1.00 0.00 C ATOM 0 H PHE A 37 -2.184 4.343 5.897 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.121 5.014 3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.449 7.075 3.991 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.908 6.868 4.940 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.787 6.887 5.051 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.812 6.687 7.373 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.084 7.355 7.098 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.515 7.180 9.418 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.933 7.502 9.282 1.00 0.00 H new ATOM 294 N CYS A 38 1.142 3.752 3.648 1.00 0.00 N ATOM 295 CA CYS A 38 2.249 2.845 3.967 1.00 0.00 C ATOM 296 C CYS A 38 3.364 2.970 2.960 1.00 0.00 C ATOM 297 O CYS A 38 3.184 3.508 1.855 1.00 0.00 O ATOM 298 CB CYS A 38 1.678 1.417 4.047 1.00 0.00 C ATOM 299 SG CYS A 38 2.561 0.219 3.009 1.00 0.00 S ATOM 0 H CYS A 38 1.071 3.997 2.660 1.00 0.00 H new ATOM 0 HA CYS A 38 2.694 3.105 4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.710 1.080 5.083 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.629 1.437 3.751 1.00 0.00 H new ATOM 0 HG CYS A 38 1.899 -0.899 2.978 1.00 0.00 H new ATOM 300 N ARG A 39 4.689 2.462 3.371 1.00 0.00 N ATOM 301 CA ARG A 39 5.788 2.354 2.399 1.00 0.00 C ATOM 302 C ARG A 39 5.534 1.156 1.509 1.00 0.00 C ATOM 303 O ARG A 39 5.481 0.008 1.967 1.00 0.00 O ATOM 304 CB ARG A 39 7.138 2.285 3.153 1.00 0.00 C ATOM 305 CG ARG A 39 8.072 1.102 2.789 1.00 0.00 C ATOM 306 CD ARG A 39 7.960 -0.062 3.782 1.00 0.00 C ATOM 307 NE ARG A 39 9.260 -0.781 3.808 1.00 0.00 N ATOM 308 CZ ARG A 39 10.252 -0.548 4.656 1.00 0.00 C ATOM 309 NH1 ARG A 39 10.223 0.359 5.588 1.00 0.00 N ATOM 310 NH2 ARG A 39 11.311 -1.269 4.544 1.00 0.00 N ATOM 0 H ARG A 39 4.924 2.163 4.318 1.00 0.00 H new ATOM 0 HA ARG A 39 5.837 3.232 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.678 3.214 2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.930 2.240 4.222 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.829 0.746 1.788 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.104 1.453 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.712 0.310 4.776 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.158 -0.738 3.485 1.00 0.00 H new ATOM 0 HE ARG A 39 9.401 -1.516 3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.398 0.947 5.702 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.026 0.482 6.205 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.365 -1.988 3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.097 -1.122 5.177 1.00 0.00 H new ATOM 311 N PRO A 40 5.393 1.432 0.067 1.00 0.00 N ATOM 312 CA PRO A 40 5.095 0.417 -1.051 1.00 0.00 C ATOM 313 C PRO A 40 5.413 -1.023 -0.743 1.00 0.00 C ATOM 314 O PRO A 40 6.553 -1.486 -0.935 1.00 0.00 O ATOM 315 CB PRO A 40 5.957 0.908 -2.219 1.00 0.00 C ATOM 316 CG PRO A 40 5.752 2.426 -2.096 1.00 0.00 C ATOM 317 CD PRO A 40 5.511 2.745 -0.617 1.00 0.00 C ATOM 0 HA PRO A 40 4.022 0.390 -1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.003 0.621 -2.112 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.616 0.520 -3.179 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.627 2.961 -2.465 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.903 2.748 -2.700 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.334 3.328 -0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.604 3.336 -0.487 1.00 0.00 H new ATOM 318 N SER A 41 4.327 -1.862 -0.166 1.00 0.00 N ATOM 319 CA SER A 41 4.495 -3.298 0.004 1.00 0.00 C ATOM 320 C SER A 41 3.272 -4.043 0.479 1.00 0.00 C ATOM 321 O SER A 41 3.216 -5.290 0.303 1.00 0.00 O ATOM 322 CB SER A 41 5.722 -3.602 0.910 1.00 0.00 C ATOM 323 OG SER A 41 5.917 -2.633 1.943 1.00 0.00 O ATOM 0 H SER A 41 3.423 -1.500 0.139 1.00 0.00 H new ATOM 0 HA SER A 41 4.671 -3.681 -1.001 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.595 -4.585 1.363 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.618 -3.649 0.292 1.00 0.00 H new ATOM 0 HG SER A 41 5.239 -2.757 2.640 1.00 0.00 H new ATOM 324 N CYS A 42 2.173 -3.340 1.175 1.00 0.00 N ATOM 325 CA CYS A 42 1.060 -4.035 1.814 1.00 0.00 C ATOM 326 C CYS A 42 0.629 -5.273 1.053 1.00 0.00 C ATOM 327 O CYS A 42 -0.035 -5.218 0.010 1.00 0.00 O ATOM 328 CB CYS A 42 -0.117 -3.071 2.059 1.00 0.00 C ATOM 329 SG CYS A 42 0.128 -2.141 3.593 1.00 0.00 S ATOM 0 H CYS A 42 2.121 -2.324 1.254 1.00 0.00 H new ATOM 0 HA CYS A 42 1.414 -4.388 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.209 -2.381 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.049 -3.633 2.113 1.00 0.00 H new ATOM 0 HG CYS A 42 1.311 -2.393 4.069 1.00 0.00 H new ATOM 330 N ARG A 43 1.087 -6.565 1.617 1.00 0.00 N ATOM 331 CA ARG A 43 0.912 -7.844 0.938 1.00 0.00 C ATOM 332 C ARG A 43 -0.500 -8.361 1.082 1.00 0.00 C ATOM 333 O ARG A 43 -0.840 -9.447 0.580 1.00 0.00 O ATOM 334 CB ARG A 43 1.943 -8.858 1.514 1.00 0.00 C ATOM 335 CG ARG A 43 3.213 -8.213 2.128 1.00 0.00 C ATOM 336 CD ARG A 43 3.921 -9.127 3.137 1.00 0.00 C ATOM 337 NE ARG A 43 5.204 -8.488 3.525 1.00 0.00 N ATOM 338 CZ ARG A 43 6.314 -9.131 3.864 1.00 0.00 C ATOM 339 NH1 ARG A 43 6.428 -10.425 3.908 1.00 0.00 N ATOM 340 NH2 ARG A 43 7.341 -8.420 4.168 1.00 0.00 N ATOM 0 H ARG A 43 1.556 -6.643 2.520 1.00 0.00 H new ATOM 0 HA ARG A 43 1.087 -7.710 -0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.452 -9.460 2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.246 -9.539 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.907 -7.958 1.328 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.938 -7.281 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.293 -9.282 4.015 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.103 -10.108 2.698 1.00 0.00 H new ATOM 0 HE ARG A 43 5.235 -7.468 3.531 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.630 -11.016 3.672 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.315 -10.850 4.178 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.282 -7.402 4.143 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.215 -8.874 4.434 1.00 0.00 H new ATOM 341 N ALA A 44 -1.450 -7.547 1.871 1.00 0.00 N ATOM 342 CA ALA A 44 -2.869 -7.855 1.929 1.00 0.00 C ATOM 343 C ALA A 44 -3.456 -7.910 0.525 1.00 0.00 C ATOM 344 O ALA A 44 -2.762 -7.857 -0.496 1.00 0.00 O ATOM 345 CB ALA A 44 -3.567 -6.788 2.794 1.00 0.00 C ATOM 0 H ALA A 44 -1.177 -6.730 2.417 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.025 -8.835 2.381 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.634 -7.004 2.848 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.143 -6.799 3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.418 -5.804 2.349 1.00 0.00 H new ATOM 346 N ARG A 45 -4.936 -8.071 0.491 1.00 0.00 N ATOM 347 CA ARG A 45 -5.686 -7.981 -0.757 1.00 0.00 C ATOM 348 C ARG A 45 -5.117 -6.889 -1.639 1.00 0.00 C ATOM 349 O ARG A 45 -5.183 -6.953 -2.874 1.00 0.00 O ATOM 350 CB ARG A 45 -7.183 -7.724 -0.439 1.00 0.00 C ATOM 351 CG ARG A 45 -7.573 -6.230 -0.283 1.00 0.00 C ATOM 352 CD ARG A 45 -8.785 -6.036 0.640 1.00 0.00 C ATOM 353 NE ARG A 45 -9.692 -7.198 0.462 1.00 0.00 N ATOM 354 CZ ARG A 45 -10.402 -7.782 1.418 1.00 0.00 C ATOM 355 NH1 ARG A 45 -10.407 -7.407 2.662 1.00 0.00 N ATOM 356 NH2 ARG A 45 -11.132 -8.788 1.085 1.00 0.00 N ATOM 0 H ARG A 45 -5.509 -8.250 1.316 1.00 0.00 H new ATOM 0 HA ARG A 45 -5.601 -8.921 -1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -7.788 -8.161 -1.234 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -7.439 -8.249 0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.724 -5.675 0.115 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.796 -5.811 -1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.464 -5.960 1.679 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -9.303 -5.108 0.398 1.00 0.00 H new ATOM 0 HE ARG A 45 -9.777 -7.581 -0.479 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.838 -6.614 2.958 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.980 -7.906 3.343 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.149 -9.107 0.116 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.694 -9.266 1.790 1.00 0.00 H new ATOM 357 N HIS A 46 -4.450 -5.770 -0.941 1.00 0.00 N ATOM 358 CA HIS A 46 -3.703 -4.740 -1.662 1.00 0.00 C ATOM 359 C HIS A 46 -4.593 -4.026 -2.651 1.00 0.00 C ATOM 360 O HIS A 46 -4.790 -4.453 -3.796 1.00 0.00 O ATOM 361 CB HIS A 46 -2.547 -5.470 -2.366 1.00 0.00 C ATOM 362 CG HIS A 46 -2.038 -4.756 -3.582 1.00 0.00 C ATOM 363 ND1 HIS A 46 -1.910 -5.310 -4.855 1.00 0.00 N ATOM 364 CD2 HIS A 46 -1.627 -3.431 -3.561 1.00 0.00 C ATOM 365 CE1 HIS A 46 -1.416 -4.247 -5.519 1.00 0.00 C ATOM 366 NE2 HIS A 46 -1.220 -3.093 -4.826 1.00 0.00 N ATOM 0 H HIS A 46 -4.466 -5.644 0.071 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.324 -3.972 -0.988 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.726 -5.599 -1.660 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.880 -6.467 -2.653 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -2.128 -6.249 -5.188 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -1.628 -2.780 -2.699 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.182 -4.309 -6.572 1.00 0.00 H new ATOM 367 N ALA A 47 -5.258 -2.797 -2.155 1.00 0.00 N ATOM 368 CA ALA A 47 -6.195 -2.043 -2.983 1.00 0.00 C ATOM 369 C ALA A 47 -5.520 -1.534 -4.235 1.00 0.00 C ATOM 370 O ALA A 47 -4.312 -1.710 -4.446 1.00 0.00 O ATOM 371 CB ALA A 47 -6.779 -0.913 -2.118 1.00 0.00 C ATOM 0 H ALA A 47 -5.109 -2.405 -1.225 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.009 -2.680 -3.328 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.485 -0.330 -2.709 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.294 -1.342 -1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.973 -0.266 -1.773 1.00 0.00 H new ATOM 372 N LEU A 48 -6.375 -0.781 -5.179 1.00 0.00 N ATOM 373 CA LEU A 48 -5.886 -0.355 -6.487 1.00 0.00 C ATOM 374 C LEU A 48 -5.092 0.926 -6.371 1.00 0.00 C ATOM 375 O LEU A 48 -5.144 1.635 -5.356 1.00 0.00 O ATOM 376 CB LEU A 48 -7.061 -0.202 -7.493 1.00 0.00 C ATOM 377 CG LEU A 48 -8.510 -0.406 -6.975 1.00 0.00 C ATOM 378 CD1 LEU A 48 -8.922 0.767 -6.076 1.00 0.00 C ATOM 379 CD2 LEU A 48 -9.530 -0.567 -8.115 1.00 0.00 C ATOM 0 H LEU A 48 -7.340 -0.515 -4.984 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.219 -1.127 -6.871 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.001 0.797 -7.924 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.896 -0.910 -8.305 1.00 0.00 H new ATOM 0 HG LEU A 48 -8.512 -1.333 -6.402 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.940 0.612 -5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.244 0.828 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -8.874 1.696 -6.645 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -10.526 -0.707 -7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.521 0.326 -8.740 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.266 -1.435 -8.719 1.00 0.00 H new ATOM 380 N ARG A 49 -4.280 1.303 -7.548 1.00 0.00 N ATOM 381 CA ARG A 49 -3.552 2.567 -7.625 1.00 0.00 C ATOM 382 C ARG A 49 -4.442 3.690 -8.100 1.00 0.00 C ATOM 383 O ARG A 49 -3.974 4.800 -8.404 1.00 0.00 O ATOM 384 CB ARG A 49 -2.336 2.380 -8.578 1.00 0.00 C ATOM 385 CG ARG A 49 -2.683 2.427 -10.089 1.00 0.00 C ATOM 386 CD ARG A 49 -3.366 1.143 -10.579 1.00 0.00 C ATOM 387 NE ARG A 49 -3.443 1.189 -12.061 1.00 0.00 N ATOM 388 CZ ARG A 49 -4.286 0.490 -12.810 1.00 0.00 C ATOM 389 NH1 ARG A 49 -5.173 -0.336 -12.340 1.00 0.00 N ATOM 390 NH2 ARG A 49 -4.216 0.645 -14.085 1.00 0.00 N ATOM 0 H ARG A 49 -4.176 0.713 -8.373 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.203 2.842 -6.630 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.601 3.156 -8.364 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.863 1.423 -8.357 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.337 3.278 -10.281 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.771 2.590 -10.662 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.804 0.267 -10.256 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.364 1.057 -10.150 1.00 0.00 H new ATOM 0 HE ARG A 49 -2.793 1.810 -12.544 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.253 -0.480 -11.333 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.789 -0.840 -12.978 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.531 1.286 -14.484 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.846 0.126 -14.697 1.00 0.00 H new ATOM 391 N GLU A 50 -5.895 3.421 -8.161 1.00 0.00 N ATOM 392 CA GLU A 50 -6.836 4.347 -8.778 1.00 0.00 C ATOM 393 C GLU A 50 -7.334 5.403 -7.822 1.00 0.00 C ATOM 394 O GLU A 50 -7.912 6.426 -8.254 1.00 0.00 O ATOM 395 CB GLU A 50 -8.021 3.526 -9.366 1.00 0.00 C ATOM 396 CG GLU A 50 -8.802 2.588 -8.387 1.00 0.00 C ATOM 397 CD GLU A 50 -10.324 2.729 -8.308 1.00 0.00 C ATOM 398 OE1 GLU A 50 -10.933 2.785 -9.525 1.00 0.00 O ATOM 399 OE2 GLU A 50 -10.934 2.785 -7.249 1.00 0.00 O ATOM 0 H GLU A 50 -6.329 2.580 -7.780 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.317 4.887 -9.570 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -8.733 4.227 -9.801 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.635 2.915 -10.182 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.577 1.558 -8.663 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.401 2.744 -7.386 1.00 0.00 H new ATOM 400 N ASN A 51 -7.095 5.213 -6.386 1.00 0.00 N ATOM 401 CA ASN A 51 -7.639 6.125 -5.348 1.00 0.00 C ATOM 402 C ASN A 51 -6.489 6.477 -4.422 1.00 0.00 C ATOM 403 O ASN A 51 -6.678 6.940 -3.288 1.00 0.00 O ATOM 404 CB ASN A 51 -8.637 5.259 -4.531 1.00 0.00 C ATOM 405 CG ASN A 51 -7.992 4.254 -3.550 1.00 0.00 C ATOM 406 OD1 ASN A 51 -7.283 3.336 -3.928 1.00 0.00 O ATOM 407 ND2 ASN A 51 -8.232 4.405 -2.277 1.00 0.00 N ATOM 0 H ASN A 51 -6.541 4.444 -6.008 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.098 7.021 -5.765 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -9.291 5.924 -3.966 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.268 4.707 -5.228 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.827 3.757 -1.601 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.824 5.171 -1.957 1.00 0.00 H new ATOM 408 N VAL A 52 -5.134 6.180 -4.932 1.00 0.00 N ATOM 409 CA VAL A 52 -3.970 6.104 -4.055 1.00 0.00 C ATOM 410 C VAL A 52 -3.216 7.405 -4.052 1.00 0.00 C ATOM 411 O VAL A 52 -2.967 7.990 -5.134 1.00 0.00 O ATOM 412 CB VAL A 52 -3.052 4.883 -4.474 1.00 0.00 C ATOM 413 CG1 VAL A 52 -1.953 5.158 -5.534 1.00 0.00 C ATOM 414 CG2 VAL A 52 -2.316 4.230 -3.273 1.00 0.00 C ATOM 0 H VAL A 52 -4.926 6.011 -5.916 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.306 5.931 -3.033 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.802 4.227 -4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.398 4.240 -5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.417 5.505 -6.457 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.271 5.922 -5.161 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.705 3.401 -3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.678 4.971 -2.791 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.048 3.860 -2.555 1.00 0.00 H new ATOM 415 N SER A 53 -2.808 8.003 -2.763 1.00 0.00 N ATOM 416 CA SER A 53 -2.197 9.330 -2.680 1.00 0.00 C ATOM 417 C SER A 53 -0.765 9.233 -2.212 1.00 0.00 C ATOM 418 O SER A 53 -0.460 8.643 -1.166 1.00 0.00 O ATOM 419 CB SER A 53 -3.035 10.279 -1.789 1.00 0.00 C ATOM 420 OG SER A 53 -2.446 11.578 -1.653 1.00 0.00 O ATOM 0 H SER A 53 -2.923 7.539 -1.862 1.00 0.00 H new ATOM 0 HA SER A 53 -2.185 9.762 -3.681 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.034 10.381 -2.214 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.152 9.833 -0.801 1.00 0.00 H new ATOM 0 HG SER A 53 -3.015 12.137 -1.083 1.00 0.00 H new ATOM 421 N PHE A 54 0.252 9.914 -3.045 1.00 0.00 N ATOM 422 CA PHE A 54 1.681 9.747 -2.804 1.00 0.00 C ATOM 423 C PHE A 54 2.283 10.922 -2.069 1.00 0.00 C ATOM 424 O PHE A 54 1.998 12.098 -2.331 1.00 0.00 O ATOM 425 CB PHE A 54 2.435 9.559 -4.155 1.00 0.00 C ATOM 426 CG PHE A 54 1.940 8.436 -5.080 1.00 0.00 C ATOM 427 CD1 PHE A 54 2.462 7.144 -4.979 1.00 0.00 C ATOM 428 CD2 PHE A 54 0.965 8.712 -6.045 1.00 0.00 C ATOM 429 CE1 PHE A 54 2.009 6.139 -5.830 1.00 0.00 C ATOM 430 CE2 PHE A 54 0.513 7.708 -6.894 1.00 0.00 C ATOM 431 CZ PHE A 54 1.036 6.421 -6.787 1.00 0.00 C ATOM 0 H PHE A 54 0.027 10.531 -3.825 1.00 0.00 H new ATOM 0 HA PHE A 54 1.793 8.862 -2.178 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.383 10.498 -4.705 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.487 9.377 -3.934 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.218 6.924 -4.240 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.561 9.710 -6.131 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.412 5.140 -5.748 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.242 7.925 -7.635 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.687 5.641 -7.447 1.00 0.00 H new ATOM 432 N TYR A 55 3.263 10.585 -1.014 1.00 0.00 N ATOM 433 CA TYR A 55 4.055 11.565 -0.268 1.00 0.00 C ATOM 434 C TYR A 55 5.528 11.237 -0.363 1.00 0.00 C ATOM 435 O TYR A 55 5.904 10.122 -0.811 1.00 0.00 O ATOM 436 CB TYR A 55 3.659 11.504 1.239 1.00 0.00 C ATOM 437 CG TYR A 55 2.184 11.164 1.537 1.00 0.00 C ATOM 438 CD1 TYR A 55 1.197 12.091 1.152 1.00 0.00 C ATOM 439 CD2 TYR A 55 1.806 9.990 2.186 1.00 0.00 C ATOM 440 CE1 TYR A 55 -0.144 11.833 1.422 1.00 0.00 C ATOM 441 CE2 TYR A 55 0.463 9.738 2.453 1.00 0.00 C ATOM 442 CZ TYR A 55 -0.508 10.660 2.075 1.00 0.00 C ATOM 443 OH TYR A 55 -1.826 10.419 2.345 1.00 0.00 O ATOM 0 H TYR A 55 3.453 9.623 -0.733 1.00 0.00 H new ATOM 0 HA TYR A 55 3.864 12.552 -0.689 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.289 10.762 1.730 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.888 12.468 1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 55 1.480 13.003 0.647 1.00 0.00 H new ATOM 0 HD2 TYR A 55 2.557 9.273 2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.901 12.543 1.125 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.175 8.826 2.954 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.383 10.845 1.661 1.00 0.00 H new ATOM 444 N ALA A 56 6.546 12.239 0.021 1.00 0.00 N ATOM 445 CA ALA A 56 7.969 11.919 0.150 1.00 0.00 C ATOM 446 C ALA A 56 8.292 11.230 1.454 1.00 0.00 C ATOM 447 O ALA A 56 9.258 10.441 1.536 1.00 0.00 O ATOM 448 CB ALA A 56 8.760 13.228 -0.037 1.00 0.00 C ATOM 0 H ALA A 56 6.324 13.214 0.220 1.00 0.00 H new ATOM 0 HA ALA A 56 8.256 11.201 -0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.827 13.024 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.552 13.641 -1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.462 13.946 0.727 1.00 0.00 H new ATOM 449 N ASN A 57 7.466 11.543 2.642 1.00 0.00 N ATOM 450 CA ASN A 57 7.616 10.814 3.898 1.00 0.00 C ATOM 451 C ASN A 57 6.308 10.710 4.647 1.00 0.00 C ATOM 452 O ASN A 57 5.387 11.520 4.475 1.00 0.00 O ATOM 453 CB ASN A 57 8.700 11.496 4.783 1.00 0.00 C ATOM 454 CG ASN A 57 8.927 10.905 6.179 1.00 0.00 C ATOM 455 OD1 ASN A 57 8.708 11.537 7.202 1.00 0.00 O ATOM 456 ND2 ASN A 57 9.358 9.677 6.278 1.00 0.00 N ATOM 0 H ASN A 57 6.753 12.272 2.662 1.00 0.00 H new ATOM 0 HA ASN A 57 7.934 9.799 3.660 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.647 11.466 4.244 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.432 12.546 4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.506 9.261 7.197 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.547 9.133 5.436 1.00 0.00 H new ATOM 457 N ALA A 58 6.207 9.604 5.628 1.00 0.00 N ATOM 458 CA ALA A 58 5.002 9.364 6.414 1.00 0.00 C ATOM 459 C ALA A 58 4.788 10.436 7.455 1.00 0.00 C ATOM 460 O ALA A 58 3.827 10.384 8.244 1.00 0.00 O ATOM 461 CB ALA A 58 5.117 7.956 7.029 1.00 0.00 C ATOM 0 H ALA A 58 6.964 8.946 5.816 1.00 0.00 H new ATOM 0 HA ALA A 58 4.120 9.409 5.775 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.229 7.745 7.625 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.203 7.217 6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.000 7.908 7.666 1.00 0.00 H new ATOM 462 N SER A 59 5.783 11.528 7.528 1.00 0.00 N ATOM 463 CA SER A 59 5.578 12.697 8.380 1.00 0.00 C ATOM 464 C SER A 59 4.312 13.427 7.994 1.00 0.00 C ATOM 465 O SER A 59 3.463 13.758 8.832 1.00 0.00 O ATOM 466 CB SER A 59 6.807 13.638 8.348 1.00 0.00 C ATOM 467 OG SER A 59 6.984 14.369 9.566 1.00 0.00 O ATOM 0 H SER A 59 6.657 11.538 7.002 1.00 0.00 H new ATOM 0 HA SER A 59 5.463 12.350 9.407 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.703 13.050 8.150 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.698 14.340 7.522 1.00 0.00 H new ATOM 0 HG SER A 59 7.774 14.944 9.490 1.00 0.00 H new ATOM 468 N GLU A 60 4.168 13.760 6.557 1.00 0.00 N ATOM 469 CA GLU A 60 2.979 14.402 6.013 1.00 0.00 C ATOM 470 C GLU A 60 1.767 13.504 5.951 1.00 0.00 C ATOM 471 O GLU A 60 0.622 13.982 6.126 1.00 0.00 O ATOM 472 CB GLU A 60 3.326 14.954 4.596 1.00 0.00 C ATOM 473 CG GLU A 60 3.970 13.947 3.591 1.00 0.00 C ATOM 474 CD GLU A 60 4.946 14.481 2.541 1.00 0.00 C ATOM 475 OE1 GLU A 60 6.144 14.620 2.754 1.00 0.00 O ATOM 476 OE2 GLU A 60 4.359 14.787 1.351 1.00 0.00 O ATOM 0 H GLU A 60 4.887 13.563 5.860 1.00 0.00 H new ATOM 0 HA GLU A 60 2.700 15.207 6.693 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.411 15.343 4.149 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.006 15.797 4.716 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.493 13.188 4.173 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.160 13.443 3.064 1.00 0.00 H new ATOM 477 N ALA A 61 1.944 12.071 5.631 1.00 0.00 N ATOM 478 CA ALA A 61 0.842 11.119 5.717 1.00 0.00 C ATOM 479 C ALA A 61 0.236 11.015 7.097 1.00 0.00 C ATOM 480 O ALA A 61 -0.999 10.889 7.237 1.00 0.00 O ATOM 481 CB ALA A 61 1.342 9.764 5.189 1.00 0.00 C ATOM 0 H ALA A 61 2.830 11.661 5.335 1.00 0.00 H new ATOM 0 HA ALA A 61 0.020 11.479 5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.536 9.033 5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.664 9.874 4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.181 9.424 5.796 1.00 0.00 H new ATOM 482 N LEU A 62 1.142 11.010 8.264 1.00 0.00 N ATOM 483 CA LEU A 62 0.630 10.959 9.638 1.00 0.00 C ATOM 484 C LEU A 62 0.036 12.293 10.023 1.00 0.00 C ATOM 485 O LEU A 62 -1.091 12.391 10.526 1.00 0.00 O ATOM 486 CB LEU A 62 1.760 10.537 10.615 1.00 0.00 C ATOM 487 CG LEU A 62 1.425 9.655 11.849 1.00 0.00 C ATOM 488 CD1 LEU A 62 0.006 9.080 11.737 1.00 0.00 C ATOM 489 CD2 LEU A 62 2.432 8.509 12.047 1.00 0.00 C ATOM 0 H LEU A 62 2.159 11.041 8.195 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.161 10.211 9.698 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.513 10.007 10.032 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.227 11.450 10.985 1.00 0.00 H new ATOM 0 HG LEU A 62 1.489 10.306 12.721 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.208 8.466 12.612 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.714 9.896 11.682 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.069 8.469 10.837 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.150 7.924 12.923 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.430 7.867 11.166 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.430 8.923 12.192 1.00 0.00 H new ATOM 490 N ALA A 63 0.900 13.474 9.802 1.00 0.00 N ATOM 491 CA ALA A 63 0.412 14.842 9.950 1.00 0.00 C ATOM 492 C ALA A 63 -0.830 15.066 9.120 1.00 0.00 C ATOM 493 O ALA A 63 -1.648 15.955 9.399 1.00 0.00 O ATOM 494 CB ALA A 63 1.558 15.799 9.575 1.00 0.00 C ATOM 0 H ALA A 63 1.882 13.411 9.535 1.00 0.00 H new ATOM 0 HA ALA A 63 0.116 15.035 10.981 1.00 0.00 H new ATOM 0 HB1 ALA A 63 1.219 16.830 9.677 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.406 15.628 10.238 1.00 0.00 H new ATOM 0 HB3 ALA A 63 1.861 15.617 8.544 1.00 0.00 H new ATOM 495 N ALA A 64 -1.040 14.146 7.979 1.00 0.00 N ATOM 496 CA ALA A 64 -2.279 14.147 7.206 1.00 0.00 C ATOM 497 C ALA A 64 -3.416 13.651 8.085 1.00 0.00 C ATOM 498 O ALA A 64 -4.545 14.155 8.068 1.00 0.00 O ATOM 499 CB ALA A 64 -2.068 13.265 5.967 1.00 0.00 C ATOM 0 H ALA A 64 -0.349 13.465 7.664 1.00 0.00 H new ATOM 0 HA ALA A 64 -2.544 15.150 6.872 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -2.981 13.249 5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.251 13.668 5.368 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.822 12.250 6.280 1.00 0.00 H new ATOM 500 N GLY A 65 -3.051 12.526 8.983 1.00 0.00 N ATOM 501 CA GLY A 65 -3.970 12.018 9.997 1.00 0.00 C ATOM 502 C GLY A 65 -4.504 10.662 9.560 1.00 0.00 C ATOM 503 O GLY A 65 -5.632 10.253 9.862 1.00 0.00 O ATOM 0 H GLY A 65 -2.153 12.044 8.952 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -3.458 11.928 10.955 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.794 12.717 10.140 1.00 0.00 H new ATOM 504 N PHE A 66 -3.581 9.882 8.708 1.00 0.00 N ATOM 505 CA PHE A 66 -3.966 8.641 8.043 1.00 0.00 C ATOM 506 C PHE A 66 -3.440 7.429 8.768 1.00 0.00 C ATOM 507 O PHE A 66 -2.840 7.550 9.866 1.00 0.00 O ATOM 508 CB PHE A 66 -3.431 8.670 6.574 1.00 0.00 C ATOM 509 CG PHE A 66 -4.192 7.790 5.573 1.00 0.00 C ATOM 510 CD1 PHE A 66 -5.502 7.391 5.877 1.00 0.00 C ATOM 511 CD2 PHE A 66 -3.604 7.373 4.378 1.00 0.00 C ATOM 512 CE1 PHE A 66 -6.209 6.581 4.996 1.00 0.00 C ATOM 513 CE2 PHE A 66 -4.314 6.561 3.497 1.00 0.00 C ATOM 514 CZ PHE A 66 -5.613 6.164 3.808 1.00 0.00 C ATOM 0 H PHE A 66 -2.616 10.160 8.530 1.00 0.00 H new ATOM 0 HA PHE A 66 -5.054 8.567 8.046 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.456 9.700 6.217 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -2.386 8.361 6.581 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -5.963 7.714 6.799 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -2.597 7.680 4.136 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -7.218 6.276 5.232 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -3.858 6.239 2.573 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.160 5.531 3.125 1.00 0.00 H new ATOM 515 N ARG A 67 -3.622 6.093 8.159 1.00 0.00 N ATOM 516 CA ARG A 67 -3.299 4.867 8.890 1.00 0.00 C ATOM 517 C ARG A 67 -1.905 4.372 8.586 1.00 0.00 C ATOM 518 O ARG A 67 -1.645 3.702 7.579 1.00 0.00 O ATOM 519 CB ARG A 67 -4.385 3.788 8.647 1.00 0.00 C ATOM 520 CG ARG A 67 -4.643 2.847 9.858 1.00 0.00 C ATOM 521 CD ARG A 67 -3.351 2.212 10.387 1.00 0.00 C ATOM 522 NE ARG A 67 -3.201 2.569 11.821 1.00 0.00 N ATOM 523 CZ ARG A 67 -3.522 1.790 12.845 1.00 0.00 C ATOM 524 NH1 ARG A 67 -4.024 0.596 12.730 1.00 0.00 N ATOM 525 NH2 ARG A 67 -3.321 2.252 14.028 1.00 0.00 N ATOM 0 H ARG A 67 -3.975 5.940 7.214 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.301 5.098 9.955 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.319 4.284 8.383 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.092 3.183 7.789 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.122 3.411 10.658 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.337 2.060 9.563 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.385 1.129 10.268 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.493 2.568 9.817 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.819 3.490 12.036 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.195 0.202 11.805 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.247 0.054 13.565 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.928 3.185 14.151 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.554 1.685 14.843 1.00 0.00 H new ATOM 526 N PRO A 68 -0.862 4.721 9.580 1.00 0.00 N ATOM 527 CA PRO A 68 0.625 4.387 9.527 1.00 0.00 C ATOM 528 C PRO A 68 1.044 2.939 9.404 1.00 0.00 C ATOM 529 O PRO A 68 0.858 2.150 10.362 1.00 0.00 O ATOM 530 CB PRO A 68 1.240 4.912 10.838 1.00 0.00 C ATOM 531 CG PRO A 68 0.292 6.068 11.182 1.00 0.00 C ATOM 532 CD PRO A 68 -1.088 5.496 10.836 1.00 0.00 C ATOM 0 HA PRO A 68 0.969 4.845 8.600 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.256 4.150 11.617 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.267 5.251 10.702 1.00 0.00 H new ATOM 0 HG2 PRO A 68 0.361 6.348 12.233 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.516 6.961 10.599 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.466 4.858 11.635 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.821 6.289 10.688 1.00 0.00 H new ATOM 533 N CYS A 69 1.636 2.450 8.140 1.00 0.00 N ATOM 534 CA CYS A 69 2.277 1.150 8.020 1.00 0.00 C ATOM 535 C CYS A 69 3.739 1.308 7.630 1.00 0.00 C ATOM 536 O CYS A 69 4.110 1.820 6.566 1.00 0.00 O ATOM 537 CB CYS A 69 1.527 0.244 7.025 1.00 0.00 C ATOM 538 SG CYS A 69 2.694 -0.893 6.245 1.00 0.00 S ATOM 0 H CYS A 69 1.633 2.990 7.274 1.00 0.00 H new ATOM 0 HA CYS A 69 2.237 0.663 8.994 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.749 -0.316 7.543 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.032 0.851 6.267 1.00 0.00 H new ATOM 0 HG CYS A 69 2.671 -0.722 4.956 1.00 0.00 H new ATOM 539 N LYS A 70 4.718 0.840 8.649 1.00 0.00 N ATOM 540 CA LYS A 70 6.147 0.729 8.395 1.00 0.00 C ATOM 541 C LYS A 70 6.601 -0.709 8.583 1.00 0.00 C ATOM 542 O LYS A 70 7.758 -1.004 8.905 1.00 0.00 O ATOM 543 CB LYS A 70 6.936 1.685 9.327 1.00 0.00 C ATOM 544 CG LYS A 70 6.925 3.159 8.848 1.00 0.00 C ATOM 545 CD LYS A 70 7.761 4.118 9.700 1.00 0.00 C ATOM 546 CE LYS A 70 9.251 3.853 9.445 1.00 0.00 C ATOM 547 NZ LYS A 70 9.832 3.164 10.611 1.00 0.00 N ATOM 0 H LYS A 70 4.449 0.566 9.594 1.00 0.00 H new ATOM 0 HA LYS A 70 6.347 1.020 7.364 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.513 1.634 10.330 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.968 1.341 9.398 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.290 3.195 7.822 1.00 0.00 H new ATOM 0 HG3 LYS A 70 5.894 3.514 8.833 1.00 0.00 H new ATOM 0 HD2 LYS A 70 7.516 5.151 9.453 1.00 0.00 H new ATOM 0 HD3 LYS A 70 7.531 3.980 10.756 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.375 3.244 8.550 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.774 4.793 9.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 10.819 2.908 10.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.802 3.795 11.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 9.286 2.302 10.813 1.00 0.00 H new ATOM 548 N ARG A 71 5.549 -1.734 8.390 1.00 0.00 N ATOM 549 CA ARG A 71 5.757 -3.145 8.693 1.00 0.00 C ATOM 550 C ARG A 71 4.558 -3.969 8.272 1.00 0.00 C ATOM 551 O ARG A 71 4.139 -4.889 8.986 1.00 0.00 O ATOM 552 CB ARG A 71 6.037 -3.299 10.212 1.00 0.00 C ATOM 553 CG ARG A 71 6.561 -4.694 10.648 1.00 0.00 C ATOM 554 CD ARG A 71 7.344 -4.640 11.967 1.00 0.00 C ATOM 555 NE ARG A 71 8.641 -3.962 11.713 1.00 0.00 N ATOM 556 CZ ARG A 71 9.747 -4.122 12.426 1.00 0.00 C ATOM 557 NH1 ARG A 71 9.845 -4.902 13.463 1.00 0.00 N ATOM 558 NH2 ARG A 71 10.788 -3.461 12.064 1.00 0.00 N ATOM 0 H ARG A 71 4.617 -1.521 8.035 1.00 0.00 H new ATOM 0 HA ARG A 71 6.615 -3.514 8.132 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.766 -2.545 10.509 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.118 -3.086 10.758 1.00 0.00 H new ATOM 0 HG2 ARG A 71 5.719 -5.378 10.756 1.00 0.00 H new ATOM 0 HG3 ARG A 71 7.202 -5.099 9.865 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.775 -4.100 12.724 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.511 -5.646 12.351 1.00 0.00 H new ATOM 0 HE ARG A 71 8.684 -3.319 10.923 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.036 -5.440 13.775 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.730 -4.975 13.964 1.00 0.00 H new ATOM 0 HH21 ARG A 71 10.743 -2.842 11.255 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.659 -3.556 12.586 1.00 0.00 H new ATOM 559 N CYS A 72 3.993 -3.707 6.927 1.00 0.00 N ATOM 560 CA CYS A 72 2.723 -4.230 6.376 1.00 0.00 C ATOM 561 C CYS A 72 2.008 -4.955 7.498 1.00 0.00 C ATOM 562 O CYS A 72 1.566 -6.100 7.568 1.00 0.00 O ATOM 563 CB CYS A 72 3.060 -4.945 5.061 1.00 0.00 C ATOM 564 SG CYS A 72 3.679 -3.667 3.881 1.00 0.00 S ATOM 0 H CYS A 72 4.479 -3.111 6.258 1.00 0.00 H new ATOM 0 HA CYS A 72 1.976 -3.501 6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.815 -5.714 5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.179 -5.444 4.659 1.00 0.00 H new ATOM 0 HG CYS A 72 3.475 -2.483 4.378 1.00 0.00 H new