USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 415 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 34 CYS SG : rot -169:sc= -0.433 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= 0.13 USER MOD Set 1.3: A 55 CYS SG : rot -127:sc= 0.602 USER MOD Set 1.4: A 58 CYS SG : rot 89:sc= 0.994 USER MOD Set 2.1: A 8 CYS SG : rot 140:sc= -0.707 USER MOD Set 2.2: A 11 CYS SG : rot -44:sc= 0.289 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -2.33! X(o=-2.9!,f=-3.2) USER MOD Set 2.4: A 31 CYS SG : rot 179:sc= -0.166 USER MOD Single : A 9 HIS : no HD1:sc=-0.00589 X(o=-0.0059,f=-0.037) USER MOD Single : A 10 GLN : amide:sc= -0.0272 K(o=-0.027,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.4 K(o=-0.4,f=-3.3!) USER MOD Single : A 25 ASN : amide:sc= -2.49! C(o=-2.5!,f=-2.8!) USER MOD Single : A 26 SER OG : rot 52:sc= 0.779 USER MOD Single : A 38 GLN : amide:sc= -0.0273 X(o=-0.027,f=-0.34) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0246 K(o=-0.025,f=-1.4!) USER MOD Single : A 53 HIS : no HE2:sc= -4! C(o=-4!,f=-8!) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -3.45! C(o=-4.3!,f=-3.5!) USER MOD Single : A 60 ASN :FLIP amide:sc= -3.88! C(o=-5!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -16.933 -1.246 -2.199 1.00 0.00 N ATOM 60 CA GLY A 7 -16.615 -0.474 -1.012 1.00 0.00 C ATOM 61 C GLY A 7 -15.159 -0.602 -0.610 1.00 0.00 C ATOM 62 O GLY A 7 -14.561 -1.670 -0.748 1.00 0.00 O ATOM 0 HA2 GLY A 7 -16.848 0.575 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.247 -0.804 -0.187 1.00 0.00 H new ATOM 66 N CYS A 8 -14.585 0.488 -0.113 1.00 0.00 N ATOM 67 CA CYS A 8 -13.190 0.495 0.309 1.00 0.00 C ATOM 68 C CYS A 8 -12.959 -0.502 1.441 1.00 0.00 C ATOM 69 O CYS A 8 -13.828 -0.707 2.289 1.00 0.00 O ATOM 70 CB CYS A 8 -12.777 1.898 0.758 1.00 0.00 C ATOM 71 SG CYS A 8 -11.214 1.950 1.691 1.00 0.00 S ATOM 0 H CYS A 8 -15.066 1.380 0.008 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.578 0.199 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.685 2.537 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.571 2.318 1.376 1.00 0.00 H new ATOM 0 HG CYS A 8 -10.525 2.990 1.326 1.00 0.00 H new ATOM 76 N HIS A 9 -11.781 -1.119 1.448 1.00 0.00 N ATOM 77 CA HIS A 9 -11.435 -2.094 2.476 1.00 0.00 C ATOM 78 C HIS A 9 -10.690 -1.427 3.628 1.00 0.00 C ATOM 79 O HIS A 9 -10.913 -1.751 4.794 1.00 0.00 O ATOM 80 CB HIS A 9 -10.580 -3.213 1.880 1.00 0.00 C ATOM 81 CG HIS A 9 -10.306 -4.332 2.838 1.00 0.00 C ATOM 82 ND1 HIS A 9 -11.303 -5.013 3.504 1.00 0.00 N ATOM 83 CD2 HIS A 9 -9.139 -4.888 3.238 1.00 0.00 C ATOM 84 CE1 HIS A 9 -10.760 -5.939 4.274 1.00 0.00 C ATOM 85 NE2 HIS A 9 -9.449 -5.885 4.131 1.00 0.00 N ATOM 0 H HIS A 9 -11.051 -0.961 0.754 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.360 -2.521 2.863 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -11.083 -3.614 1.000 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.632 -2.794 1.542 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.149 -4.602 2.916 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.298 -6.624 4.912 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -8.775 -6.486 4.606 1.00 0.00 H new ATOM 94 N GLN A 10 -9.804 -0.495 3.293 1.00 0.00 N ATOM 95 CA GLN A 10 -9.025 0.216 4.300 1.00 0.00 C ATOM 96 C GLN A 10 -9.917 0.690 5.443 1.00 0.00 C ATOM 97 O GLN A 10 -9.798 0.216 6.574 1.00 0.00 O ATOM 98 CB GLN A 10 -8.306 1.410 3.670 1.00 0.00 C ATOM 99 CG GLN A 10 -7.590 2.292 4.681 1.00 0.00 C ATOM 100 CD GLN A 10 -6.328 1.652 5.223 1.00 0.00 C ATOM 101 OE1 GLN A 10 -5.730 0.788 4.581 1.00 0.00 O ATOM 102 NE2 GLN A 10 -5.915 2.073 6.413 1.00 0.00 N ATOM 0 H GLN A 10 -9.608 -0.215 2.332 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.284 -0.474 4.703 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.582 1.045 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.031 2.013 3.123 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.338 3.244 4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.265 2.512 5.508 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.441 2.791 6.911 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.072 1.678 6.829 1.00 0.00 H new ATOM 111 N CYS A 11 -10.809 1.627 5.141 1.00 0.00 N ATOM 112 CA CYS A 11 -11.720 2.166 6.143 1.00 0.00 C ATOM 113 C CYS A 11 -13.037 1.396 6.151 1.00 0.00 C ATOM 114 O CYS A 11 -13.569 1.065 7.210 1.00 0.00 O ATOM 115 CB CYS A 11 -11.986 3.649 5.876 1.00 0.00 C ATOM 116 SG CYS A 11 -12.788 3.984 4.274 1.00 0.00 S ATOM 0 H CYS A 11 -10.920 2.029 4.210 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.250 2.058 7.120 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.614 4.044 6.674 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.041 4.190 5.917 1.00 0.00 H new ATOM 0 HG CYS A 11 -12.215 3.277 3.346 1.00 0.00 H new ATOM 121 N GLY A 12 -13.559 1.113 4.961 1.00 0.00 N ATOM 122 CA GLY A 12 -14.808 0.383 4.853 1.00 0.00 C ATOM 123 C GLY A 12 -15.879 1.172 4.125 1.00 0.00 C ATOM 124 O GLY A 12 -16.646 0.612 3.342 1.00 0.00 O ATOM 0 H GLY A 12 -13.139 1.377 4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.632 -0.556 4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.164 0.128 5.851 1.00 0.00 H new ATOM 128 N GLU A 13 -15.931 2.474 4.384 1.00 0.00 N ATOM 129 CA GLU A 13 -16.918 3.340 3.749 1.00 0.00 C ATOM 130 C GLU A 13 -17.030 3.035 2.258 1.00 0.00 C ATOM 131 O GLU A 13 -16.071 2.582 1.632 1.00 0.00 O ATOM 132 CB GLU A 13 -16.547 4.810 3.954 1.00 0.00 C ATOM 133 CG GLU A 13 -16.395 5.202 5.414 1.00 0.00 C ATOM 134 CD GLU A 13 -17.726 5.296 6.134 1.00 0.00 C ATOM 135 OE1 GLU A 13 -18.639 5.967 5.608 1.00 0.00 O ATOM 136 OE2 GLU A 13 -17.856 4.699 7.223 1.00 0.00 O ATOM 0 H GLU A 13 -15.302 2.953 5.029 1.00 0.00 H new ATOM 0 HA GLU A 13 -17.885 3.149 4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.613 5.016 3.432 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.313 5.436 3.496 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -15.764 4.471 5.919 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -15.883 6.162 5.477 1.00 0.00 H new ATOM 143 N PHE A 14 -18.207 3.286 1.695 1.00 0.00 N ATOM 144 CA PHE A 14 -18.446 3.038 0.278 1.00 0.00 C ATOM 145 C PHE A 14 -17.762 4.097 -0.583 1.00 0.00 C ATOM 146 O PHE A 14 -17.786 5.284 -0.259 1.00 0.00 O ATOM 147 CB PHE A 14 -19.948 3.019 -0.013 1.00 0.00 C ATOM 148 CG PHE A 14 -20.301 2.329 -1.299 1.00 0.00 C ATOM 149 CD1 PHE A 14 -19.976 0.996 -1.497 1.00 0.00 C ATOM 150 CD2 PHE A 14 -20.959 3.012 -2.309 1.00 0.00 C ATOM 151 CE1 PHE A 14 -20.300 0.359 -2.680 1.00 0.00 C ATOM 152 CE2 PHE A 14 -21.285 2.379 -3.494 1.00 0.00 C ATOM 153 CZ PHE A 14 -20.956 1.051 -3.679 1.00 0.00 C ATOM 0 H PHE A 14 -19.011 3.661 2.199 1.00 0.00 H new ATOM 0 HA PHE A 14 -18.023 2.065 0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -20.463 2.523 0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -20.316 4.044 -0.047 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -19.464 0.449 -0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -21.220 4.051 -2.169 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -20.040 -0.679 -2.823 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.797 2.923 -4.274 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.211 0.554 -4.603 1.00 0.00 H new ATOM 163 N ILE A 15 -17.154 3.657 -1.679 1.00 0.00 N ATOM 164 CA ILE A 15 -16.465 4.566 -2.586 1.00 0.00 C ATOM 165 C ILE A 15 -17.425 5.142 -3.622 1.00 0.00 C ATOM 166 O ILE A 15 -18.200 4.410 -4.239 1.00 0.00 O ATOM 167 CB ILE A 15 -15.304 3.863 -3.314 1.00 0.00 C ATOM 168 CG1 ILE A 15 -14.428 3.108 -2.311 1.00 0.00 C ATOM 169 CG2 ILE A 15 -14.476 4.875 -4.092 1.00 0.00 C ATOM 170 CD1 ILE A 15 -13.589 2.020 -2.943 1.00 0.00 C ATOM 0 H ILE A 15 -17.124 2.677 -1.960 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.064 5.375 -1.976 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.719 3.144 -4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.770 3.817 -1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.065 2.666 -1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.659 4.363 -4.601 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -15.107 5.372 -4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -14.067 5.616 -3.405 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.994 1.527 -2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.241 1.289 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.927 2.459 -3.689 1.00 0.00 H new ATOM 182 N ILE A 16 -17.367 6.456 -3.809 1.00 0.00 N ATOM 183 CA ILE A 16 -18.230 7.129 -4.772 1.00 0.00 C ATOM 184 C ILE A 16 -17.426 8.064 -5.670 1.00 0.00 C ATOM 185 O ILE A 16 -16.843 9.041 -5.202 1.00 0.00 O ATOM 186 CB ILE A 16 -19.337 7.936 -4.069 1.00 0.00 C ATOM 187 CG1 ILE A 16 -20.042 7.071 -3.022 1.00 0.00 C ATOM 188 CG2 ILE A 16 -20.336 8.463 -5.088 1.00 0.00 C ATOM 189 CD1 ILE A 16 -21.033 7.837 -2.174 1.00 0.00 C ATOM 0 H ILE A 16 -16.732 7.076 -3.307 1.00 0.00 H new ATOM 0 HA ILE A 16 -18.691 6.351 -5.381 1.00 0.00 H new ATOM 0 HB ILE A 16 -18.881 8.787 -3.563 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -20.561 6.256 -3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -19.293 6.619 -2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -21.112 9.031 -4.576 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -19.823 9.110 -5.800 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -20.790 7.626 -5.619 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -21.495 7.161 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -20.516 8.636 -1.642 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -21.804 8.267 -2.814 1.00 0.00 H new ATOM 201 N GLY A 17 -17.402 7.758 -6.963 1.00 0.00 N ATOM 202 CA GLY A 17 -16.669 8.582 -7.907 1.00 0.00 C ATOM 203 C GLY A 17 -15.427 7.892 -8.436 1.00 0.00 C ATOM 204 O GLY A 17 -15.391 7.460 -9.588 1.00 0.00 O ATOM 0 H GLY A 17 -17.877 6.954 -7.374 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -17.321 8.840 -8.742 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -16.384 9.517 -7.424 1.00 0.00 H new ATOM 208 N ARG A 18 -14.404 7.789 -7.593 1.00 0.00 N ATOM 209 CA ARG A 18 -13.154 7.150 -7.983 1.00 0.00 C ATOM 210 C ARG A 18 -12.889 5.910 -7.134 1.00 0.00 C ATOM 211 O ARG A 18 -12.833 5.984 -5.907 1.00 0.00 O ATOM 212 CB ARG A 18 -11.989 8.133 -7.846 1.00 0.00 C ATOM 213 CG ARG A 18 -10.626 7.461 -7.819 1.00 0.00 C ATOM 214 CD ARG A 18 -9.536 8.393 -8.326 1.00 0.00 C ATOM 215 NE ARG A 18 -8.351 7.662 -8.766 1.00 0.00 N ATOM 216 CZ ARG A 18 -7.183 8.241 -9.022 1.00 0.00 C ATOM 217 NH1 ARG A 18 -7.045 9.552 -8.884 1.00 0.00 N ATOM 218 NH2 ARG A 18 -6.151 7.508 -9.419 1.00 0.00 N ATOM 0 H ARG A 18 -14.417 8.140 -6.635 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.242 6.844 -9.025 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.020 8.839 -8.676 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.118 8.711 -6.931 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.394 7.147 -6.801 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.651 6.560 -8.432 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.923 8.987 -9.154 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.259 9.090 -7.535 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.424 6.651 -8.883 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.837 10.119 -8.581 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.147 9.994 -9.081 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.254 6.499 -9.528 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.255 7.953 -9.615 1.00 0.00 H new ATOM 232 N VAL A 19 -12.728 4.769 -7.797 1.00 0.00 N ATOM 233 CA VAL A 19 -12.469 3.512 -7.105 1.00 0.00 C ATOM 234 C VAL A 19 -11.092 2.963 -7.459 1.00 0.00 C ATOM 235 O VAL A 19 -10.809 2.674 -8.622 1.00 0.00 O ATOM 236 CB VAL A 19 -13.535 2.454 -7.445 1.00 0.00 C ATOM 237 CG1 VAL A 19 -13.018 1.057 -7.137 1.00 0.00 C ATOM 238 CG2 VAL A 19 -14.824 2.733 -6.687 1.00 0.00 C ATOM 0 H VAL A 19 -12.772 4.689 -8.813 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.508 3.725 -6.037 1.00 0.00 H new ATOM 0 HB VAL A 19 -13.749 2.510 -8.512 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.785 0.323 -7.384 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -12.124 0.861 -7.729 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -12.774 0.985 -6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -15.566 1.975 -6.940 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -14.629 2.706 -5.615 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.202 3.717 -6.963 1.00 0.00 H new ATOM 248 N ILE A 20 -10.240 2.821 -6.450 1.00 0.00 N ATOM 249 CA ILE A 20 -8.892 2.305 -6.655 1.00 0.00 C ATOM 250 C ILE A 20 -8.851 0.791 -6.478 1.00 0.00 C ATOM 251 O ILE A 20 -8.880 0.284 -5.357 1.00 0.00 O ATOM 252 CB ILE A 20 -7.888 2.951 -5.683 1.00 0.00 C ATOM 253 CG1 ILE A 20 -8.087 4.468 -5.643 1.00 0.00 C ATOM 254 CG2 ILE A 20 -6.462 2.609 -6.090 1.00 0.00 C ATOM 255 CD1 ILE A 20 -7.813 5.148 -6.966 1.00 0.00 C ATOM 0 H ILE A 20 -10.459 3.056 -5.482 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.609 2.557 -7.677 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.065 2.554 -4.684 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.111 4.684 -5.338 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.431 4.892 -4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.764 3.073 -5.393 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.328 1.527 -6.072 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.272 2.981 -7.097 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.974 6.221 -6.864 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.781 4.963 -7.264 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.487 4.751 -7.726 1.00 0.00 H new ATOM 267 N LYS A 21 -8.782 0.072 -7.594 1.00 0.00 N ATOM 268 CA LYS A 21 -8.734 -1.385 -7.564 1.00 0.00 C ATOM 269 C LYS A 21 -7.323 -1.876 -7.256 1.00 0.00 C ATOM 270 O LYS A 21 -6.389 -1.630 -8.019 1.00 0.00 O ATOM 271 CB LYS A 21 -9.203 -1.959 -8.903 1.00 0.00 C ATOM 272 CG LYS A 21 -10.702 -1.848 -9.120 1.00 0.00 C ATOM 273 CD LYS A 21 -11.432 -3.081 -8.615 1.00 0.00 C ATOM 274 CE LYS A 21 -11.945 -2.884 -7.197 1.00 0.00 C ATOM 275 NZ LYS A 21 -12.681 -4.081 -6.702 1.00 0.00 N ATOM 0 H LYS A 21 -8.758 0.475 -8.531 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.401 -1.729 -6.774 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.688 -1.440 -9.712 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.913 -3.008 -8.961 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.080 -0.964 -8.606 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.908 -1.712 -10.182 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.268 -3.307 -9.277 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.761 -3.940 -8.644 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.106 -2.673 -6.533 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.602 -2.015 -7.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.015 -3.907 -5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.496 -4.268 -7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.047 -4.905 -6.707 1.00 0.00 H new ATOM 289 N ALA A 22 -7.176 -2.572 -6.133 1.00 0.00 N ATOM 290 CA ALA A 22 -5.879 -3.100 -5.726 1.00 0.00 C ATOM 291 C ALA A 22 -6.042 -4.331 -4.841 1.00 0.00 C ATOM 292 O ALA A 22 -7.116 -4.575 -4.293 1.00 0.00 O ATOM 293 CB ALA A 22 -5.077 -2.029 -5.003 1.00 0.00 C ATOM 0 H ALA A 22 -7.938 -2.783 -5.489 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.337 -3.399 -6.623 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.111 -2.437 -4.705 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.922 -1.179 -5.668 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.622 -1.702 -4.117 1.00 0.00 H new ATOM 299 N MET A 23 -4.969 -5.103 -4.706 1.00 0.00 N ATOM 300 CA MET A 23 -4.993 -6.309 -3.886 1.00 0.00 C ATOM 301 C MET A 23 -6.291 -7.082 -4.096 1.00 0.00 C ATOM 302 O MET A 23 -6.760 -7.780 -3.197 1.00 0.00 O ATOM 303 CB MET A 23 -4.833 -5.949 -2.408 1.00 0.00 C ATOM 304 CG MET A 23 -3.628 -5.067 -2.124 1.00 0.00 C ATOM 305 SD MET A 23 -3.467 -4.651 -0.377 1.00 0.00 S ATOM 306 CE MET A 23 -1.915 -5.451 0.020 1.00 0.00 C ATOM 0 H MET A 23 -4.072 -4.915 -5.154 1.00 0.00 H new ATOM 0 HA MET A 23 -4.160 -6.943 -4.190 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.734 -5.439 -2.067 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.746 -6.867 -1.826 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.724 -5.576 -2.457 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.710 -4.149 -2.706 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.678 -5.284 1.071 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.999 -6.522 -0.167 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.122 -5.035 -0.602 1.00 0.00 H new ATOM 316 N ASN A 24 -6.866 -6.953 -5.287 1.00 0.00 N ATOM 317 CA ASN A 24 -8.111 -7.640 -5.613 1.00 0.00 C ATOM 318 C ASN A 24 -9.266 -7.099 -4.776 1.00 0.00 C ATOM 319 O ASN A 24 -10.098 -7.860 -4.283 1.00 0.00 O ATOM 320 CB ASN A 24 -7.962 -9.145 -5.385 1.00 0.00 C ATOM 321 CG ASN A 24 -6.708 -9.706 -6.028 1.00 0.00 C ATOM 322 OD1 ASN A 24 -5.602 -9.529 -5.517 1.00 0.00 O ATOM 323 ND2 ASN A 24 -6.875 -10.387 -7.156 1.00 0.00 N ATOM 0 H ASN A 24 -6.490 -6.380 -6.042 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.332 -7.459 -6.665 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.939 -9.347 -4.314 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.835 -9.659 -5.788 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.068 -10.788 -7.634 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.810 -10.509 -7.544 1.00 0.00 H new ATOM 330 N ASN A 25 -9.310 -5.780 -4.620 1.00 0.00 N ATOM 331 CA ASN A 25 -10.363 -5.137 -3.843 1.00 0.00 C ATOM 332 C ASN A 25 -10.431 -3.644 -4.149 1.00 0.00 C ATOM 333 O ASN A 25 -9.485 -3.066 -4.685 1.00 0.00 O ATOM 334 CB ASN A 25 -10.125 -5.352 -2.347 1.00 0.00 C ATOM 335 CG ASN A 25 -10.450 -6.767 -1.907 1.00 0.00 C ATOM 336 OD1 ASN A 25 -11.554 -7.262 -2.135 1.00 0.00 O ATOM 337 ND2 ASN A 25 -9.486 -7.426 -1.274 1.00 0.00 N ATOM 0 H ASN A 25 -8.629 -5.136 -5.021 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.314 -5.590 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.084 -5.132 -2.112 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.735 -4.649 -1.780 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.646 -8.382 -0.955 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.586 -6.976 -1.106 1.00 0.00 H new ATOM 344 N SER A 26 -11.555 -3.025 -3.803 1.00 0.00 N ATOM 345 CA SER A 26 -11.748 -1.600 -4.043 1.00 0.00 C ATOM 346 C SER A 26 -11.270 -0.778 -2.850 1.00 0.00 C ATOM 347 O SER A 26 -11.398 -1.200 -1.700 1.00 0.00 O ATOM 348 CB SER A 26 -13.222 -1.303 -4.323 1.00 0.00 C ATOM 349 OG SER A 26 -14.053 -1.851 -3.314 1.00 0.00 O ATOM 0 H SER A 26 -12.346 -3.488 -3.355 1.00 0.00 H new ATOM 0 HA SER A 26 -11.156 -1.321 -4.915 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.375 -0.225 -4.379 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.502 -1.715 -5.293 1.00 0.00 H new ATOM 0 HG SER A 26 -13.735 -1.560 -2.434 1.00 0.00 H new ATOM 355 N TRP A 27 -10.718 0.397 -3.132 1.00 0.00 N ATOM 356 CA TRP A 27 -10.220 1.278 -2.082 1.00 0.00 C ATOM 357 C TRP A 27 -10.364 2.741 -2.486 1.00 0.00 C ATOM 358 O TRP A 27 -10.787 3.049 -3.601 1.00 0.00 O ATOM 359 CB TRP A 27 -8.755 0.963 -1.775 1.00 0.00 C ATOM 360 CG TRP A 27 -8.453 -0.505 -1.766 1.00 0.00 C ATOM 361 CD1 TRP A 27 -8.669 -1.392 -2.781 1.00 0.00 C ATOM 362 CD2 TRP A 27 -7.880 -1.256 -0.690 1.00 0.00 C ATOM 363 NE1 TRP A 27 -8.266 -2.650 -2.400 1.00 0.00 N ATOM 364 CE2 TRP A 27 -7.778 -2.592 -1.122 1.00 0.00 C ATOM 365 CE3 TRP A 27 -7.443 -0.928 0.597 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -7.257 -3.598 -0.312 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -6.926 -1.928 1.399 1.00 0.00 C ATOM 368 CH2 TRP A 27 -6.836 -3.250 0.942 1.00 0.00 C ATOM 0 H TRP A 27 -10.604 0.761 -4.078 1.00 0.00 H new ATOM 0 HA TRP A 27 -10.816 1.107 -1.186 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.123 1.452 -2.516 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.495 1.386 -0.805 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -9.094 -1.142 -3.742 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -8.322 -3.490 -2.976 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.508 0.088 0.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -7.188 -4.617 -0.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.585 -1.687 2.395 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.426 -4.008 1.593 1.00 0.00 H new ATOM 379 N HIS A 28 -10.009 3.641 -1.574 1.00 0.00 N ATOM 380 CA HIS A 28 -10.098 5.073 -1.837 1.00 0.00 C ATOM 381 C HIS A 28 -8.773 5.611 -2.368 1.00 0.00 C ATOM 382 O HIS A 28 -7.710 5.025 -2.163 1.00 0.00 O ATOM 383 CB HIS A 28 -10.494 5.823 -0.565 1.00 0.00 C ATOM 384 CG HIS A 28 -11.942 5.679 -0.210 1.00 0.00 C ATOM 385 ND1 HIS A 28 -12.374 5.169 0.996 1.00 0.00 N ATOM 386 CD2 HIS A 28 -13.059 5.982 -0.911 1.00 0.00 C ATOM 387 CE1 HIS A 28 -13.695 5.164 1.022 1.00 0.00 C ATOM 388 NE2 HIS A 28 -14.135 5.653 -0.124 1.00 0.00 N ATOM 0 H HIS A 28 -9.657 3.404 -0.646 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.864 5.231 -2.596 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.887 5.460 0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.263 6.881 -0.690 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.768 4.846 1.750 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -13.097 6.404 -1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.310 4.819 1.840 1.00 0.00 H new ATOM 396 N PRO A 29 -8.836 6.753 -3.069 1.00 0.00 N ATOM 397 CA PRO A 29 -7.651 7.396 -3.644 1.00 0.00 C ATOM 398 C PRO A 29 -6.736 7.986 -2.576 1.00 0.00 C ATOM 399 O PRO A 29 -5.682 8.540 -2.887 1.00 0.00 O ATOM 400 CB PRO A 29 -8.238 8.506 -4.519 1.00 0.00 C ATOM 401 CG PRO A 29 -9.563 8.808 -3.908 1.00 0.00 C ATOM 402 CD PRO A 29 -10.070 7.506 -3.353 1.00 0.00 C ATOM 0 HA PRO A 29 -7.029 6.688 -4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.595 9.386 -4.526 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.344 8.180 -5.554 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.468 9.557 -3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.252 9.211 -4.650 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.665 7.657 -2.452 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.704 6.983 -4.069 1.00 0.00 H new ATOM 410 N GLU A 30 -7.146 7.863 -1.318 1.00 0.00 N ATOM 411 CA GLU A 30 -6.362 8.386 -0.205 1.00 0.00 C ATOM 412 C GLU A 30 -6.030 7.280 0.793 1.00 0.00 C ATOM 413 O GLU A 30 -4.976 7.298 1.430 1.00 0.00 O ATOM 414 CB GLU A 30 -7.122 9.512 0.499 1.00 0.00 C ATOM 415 CG GLU A 30 -8.329 9.032 1.287 1.00 0.00 C ATOM 416 CD GLU A 30 -9.233 10.170 1.720 1.00 0.00 C ATOM 417 OE1 GLU A 30 -9.395 11.130 0.938 1.00 0.00 O ATOM 418 OE2 GLU A 30 -9.779 10.100 2.841 1.00 0.00 O ATOM 0 H GLU A 30 -8.016 7.406 -1.044 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.429 8.783 -0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.442 10.032 1.174 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.450 10.238 -0.245 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.900 8.331 0.679 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.990 8.487 2.168 1.00 0.00 H new ATOM 425 N CYS A 31 -6.938 6.319 0.926 1.00 0.00 N ATOM 426 CA CYS A 31 -6.745 5.205 1.847 1.00 0.00 C ATOM 427 C CYS A 31 -5.561 4.344 1.417 1.00 0.00 C ATOM 428 O CYS A 31 -4.592 4.185 2.160 1.00 0.00 O ATOM 429 CB CYS A 31 -8.011 4.351 1.920 1.00 0.00 C ATOM 430 SG CYS A 31 -9.290 5.010 3.037 1.00 0.00 S ATOM 0 H CYS A 31 -7.816 6.289 0.407 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.535 5.615 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.431 4.258 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.741 3.347 2.247 1.00 0.00 H new ATOM 0 HG CYS A 31 -10.329 4.229 3.015 1.00 0.00 H new ATOM 435 N PHE A 32 -5.646 3.789 0.212 1.00 0.00 N ATOM 436 CA PHE A 32 -4.583 2.943 -0.317 1.00 0.00 C ATOM 437 C PHE A 32 -3.233 3.651 -0.236 1.00 0.00 C ATOM 438 O PHE A 32 -2.861 4.406 -1.134 1.00 0.00 O ATOM 439 CB PHE A 32 -4.883 2.558 -1.767 1.00 0.00 C ATOM 440 CG PHE A 32 -4.086 1.380 -2.251 1.00 0.00 C ATOM 441 CD1 PHE A 32 -4.053 0.202 -1.523 1.00 0.00 C ATOM 442 CD2 PHE A 32 -3.370 1.451 -3.436 1.00 0.00 C ATOM 443 CE1 PHE A 32 -3.320 -0.882 -1.966 1.00 0.00 C ATOM 444 CE2 PHE A 32 -2.636 0.369 -3.884 1.00 0.00 C ATOM 445 CZ PHE A 32 -2.612 -0.799 -3.148 1.00 0.00 C ATOM 0 H PHE A 32 -6.440 3.910 -0.416 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.536 2.039 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.945 2.332 -1.862 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.680 3.413 -2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.607 0.130 -0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.386 2.362 -4.016 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.301 -1.794 -1.388 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.082 0.437 -4.809 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.040 -1.646 -3.497 1.00 0.00 H new ATOM 455 N ARG A 33 -2.505 3.401 0.847 1.00 0.00 N ATOM 456 CA ARG A 33 -1.198 4.015 1.048 1.00 0.00 C ATOM 457 C ARG A 33 -0.126 2.951 1.268 1.00 0.00 C ATOM 458 O ARG A 33 -0.434 1.779 1.484 1.00 0.00 O ATOM 459 CB ARG A 33 -1.237 4.970 2.242 1.00 0.00 C ATOM 460 CG ARG A 33 -2.063 6.222 1.993 1.00 0.00 C ATOM 461 CD ARG A 33 -1.784 7.290 3.039 1.00 0.00 C ATOM 462 NE ARG A 33 -1.905 8.638 2.491 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.018 9.361 2.557 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.098 8.868 3.146 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.050 10.580 2.035 1.00 0.00 N ATOM 0 H ARG A 33 -2.798 2.777 1.599 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.947 4.579 0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.643 4.443 3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.218 5.262 2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.840 6.615 1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.123 5.968 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.479 7.173 3.871 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.780 7.151 3.440 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.091 9.047 2.033 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.076 7.932 3.550 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.951 9.425 3.195 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.220 10.963 1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.905 11.134 2.086 1.00 0.00 H new ATOM 479 N CYS A 34 1.135 3.369 1.212 1.00 0.00 N ATOM 480 CA CYS A 34 2.253 2.454 1.405 1.00 0.00 C ATOM 481 C CYS A 34 2.227 1.851 2.806 1.00 0.00 C ATOM 482 O CYS A 34 1.494 2.314 3.679 1.00 0.00 O ATOM 483 CB CYS A 34 3.579 3.181 1.175 1.00 0.00 C ATOM 484 SG CYS A 34 5.010 2.071 0.974 1.00 0.00 S ATOM 0 H CYS A 34 1.407 4.336 1.034 1.00 0.00 H new ATOM 0 HA CYS A 34 2.158 1.646 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.489 3.805 0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.766 3.849 2.016 1.00 0.00 H new ATOM 0 HG CYS A 34 6.108 2.766 1.014 1.00 0.00 H new ATOM 489 N ASP A 35 3.033 0.815 3.013 1.00 0.00 N ATOM 490 CA ASP A 35 3.104 0.149 4.308 1.00 0.00 C ATOM 491 C ASP A 35 4.398 0.507 5.033 1.00 0.00 C ATOM 492 O ASP A 35 4.639 0.057 6.154 1.00 0.00 O ATOM 493 CB ASP A 35 3.007 -1.368 4.132 1.00 0.00 C ATOM 494 CG ASP A 35 2.747 -2.087 5.441 1.00 0.00 C ATOM 495 OD1 ASP A 35 1.579 -2.117 5.880 1.00 0.00 O ATOM 496 OD2 ASP A 35 3.713 -2.622 6.025 1.00 0.00 O ATOM 0 H ASP A 35 3.646 0.419 2.301 1.00 0.00 H new ATOM 0 HA ASP A 35 2.263 0.492 4.911 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.207 -1.599 3.429 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.933 -1.740 3.694 1.00 0.00 H new ATOM 501 N LEU A 36 5.228 1.318 4.386 1.00 0.00 N ATOM 502 CA LEU A 36 6.498 1.736 4.968 1.00 0.00 C ATOM 503 C LEU A 36 6.567 3.255 5.092 1.00 0.00 C ATOM 504 O LEU A 36 7.176 3.785 6.021 1.00 0.00 O ATOM 505 CB LEU A 36 7.664 1.229 4.116 1.00 0.00 C ATOM 506 CG LEU A 36 7.877 -0.285 4.103 1.00 0.00 C ATOM 507 CD1 LEU A 36 8.462 -0.730 2.771 1.00 0.00 C ATOM 508 CD2 LEU A 36 8.781 -0.706 5.252 1.00 0.00 C ATOM 0 H LEU A 36 5.044 1.699 3.458 1.00 0.00 H new ATOM 0 HA LEU A 36 6.571 1.305 5.966 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.510 1.563 3.090 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.580 1.702 4.471 1.00 0.00 H new ATOM 0 HG LEU A 36 6.910 -0.770 4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.607 -1.810 2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.778 -0.462 1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.421 -0.237 2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.922 -1.787 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.748 -0.212 5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.322 -0.421 6.199 1.00 0.00 H new ATOM 520 N CYS A 37 5.936 3.949 4.151 1.00 0.00 N ATOM 521 CA CYS A 37 5.923 5.407 4.155 1.00 0.00 C ATOM 522 C CYS A 37 4.494 5.938 4.092 1.00 0.00 C ATOM 523 O CYS A 37 4.267 7.145 4.172 1.00 0.00 O ATOM 524 CB CYS A 37 6.732 5.948 2.974 1.00 0.00 C ATOM 525 SG CYS A 37 5.975 5.633 1.348 1.00 0.00 S ATOM 0 H CYS A 37 5.427 3.525 3.376 1.00 0.00 H new ATOM 0 HA CYS A 37 6.378 5.747 5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.864 7.023 3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.726 5.501 2.993 1.00 0.00 H new ATOM 0 HG CYS A 37 6.731 6.129 0.414 1.00 0.00 H new ATOM 530 N GLN A 38 3.536 5.028 3.950 1.00 0.00 N ATOM 531 CA GLN A 38 2.129 5.405 3.877 1.00 0.00 C ATOM 532 C GLN A 38 1.906 6.469 2.807 1.00 0.00 C ATOM 533 O GLN A 38 1.356 7.534 3.084 1.00 0.00 O ATOM 534 CB GLN A 38 1.646 5.920 5.234 1.00 0.00 C ATOM 535 CG GLN A 38 1.928 4.966 6.383 1.00 0.00 C ATOM 536 CD GLN A 38 0.788 3.998 6.630 1.00 0.00 C ATOM 537 OE1 GLN A 38 -0.368 4.403 6.759 1.00 0.00 O ATOM 538 NE2 GLN A 38 1.107 2.711 6.698 1.00 0.00 N ATOM 0 H GLN A 38 3.708 4.025 3.883 1.00 0.00 H new ATOM 0 HA GLN A 38 1.555 4.519 3.608 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.125 6.877 5.441 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.573 6.105 5.182 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.837 4.404 6.169 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.115 5.541 7.290 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.078 2.420 6.585 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.381 2.014 6.863 1.00 0.00 H new ATOM 547 N GLU A 39 2.338 6.172 1.585 1.00 0.00 N ATOM 548 CA GLU A 39 2.186 7.105 0.475 1.00 0.00 C ATOM 549 C GLU A 39 1.078 6.649 -0.471 1.00 0.00 C ATOM 550 O GLU A 39 1.056 5.500 -0.912 1.00 0.00 O ATOM 551 CB GLU A 39 3.503 7.238 -0.293 1.00 0.00 C ATOM 552 CG GLU A 39 3.369 7.990 -1.606 1.00 0.00 C ATOM 553 CD GLU A 39 4.663 8.655 -2.032 1.00 0.00 C ATOM 554 OE1 GLU A 39 5.247 9.397 -1.214 1.00 0.00 O ATOM 555 OE2 GLU A 39 5.092 8.434 -3.184 1.00 0.00 O ATOM 0 H GLU A 39 2.795 5.294 1.339 1.00 0.00 H new ATOM 0 HA GLU A 39 1.913 8.077 0.886 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.231 7.750 0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.899 6.242 -0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.046 7.299 -2.385 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.591 8.747 -1.509 1.00 0.00 H new ATOM 562 N VAL A 40 0.158 7.558 -0.777 1.00 0.00 N ATOM 563 CA VAL A 40 -0.953 7.251 -1.670 1.00 0.00 C ATOM 564 C VAL A 40 -0.481 6.454 -2.880 1.00 0.00 C ATOM 565 O VAL A 40 0.273 6.957 -3.714 1.00 0.00 O ATOM 566 CB VAL A 40 -1.654 8.534 -2.155 1.00 0.00 C ATOM 567 CG1 VAL A 40 -2.802 8.193 -3.094 1.00 0.00 C ATOM 568 CG2 VAL A 40 -2.148 9.351 -0.971 1.00 0.00 C ATOM 0 H VAL A 40 0.160 8.513 -0.420 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.662 6.652 -1.099 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.932 9.136 -2.706 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.285 9.112 -3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.417 7.652 -3.959 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.527 7.570 -2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.641 10.254 -1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.856 8.759 -0.390 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.302 9.626 -0.341 1.00 0.00 H new ATOM 578 N LEU A 41 -0.930 5.207 -2.972 1.00 0.00 N ATOM 579 CA LEU A 41 -0.554 4.338 -4.083 1.00 0.00 C ATOM 580 C LEU A 41 -1.677 4.252 -5.111 1.00 0.00 C ATOM 581 O LEU A 41 -1.967 3.179 -5.640 1.00 0.00 O ATOM 582 CB LEU A 41 -0.211 2.939 -3.568 1.00 0.00 C ATOM 583 CG LEU A 41 0.458 2.875 -2.194 1.00 0.00 C ATOM 584 CD1 LEU A 41 0.183 1.536 -1.528 1.00 0.00 C ATOM 585 CD2 LEU A 41 1.956 3.114 -2.318 1.00 0.00 C ATOM 0 H LEU A 41 -1.555 4.775 -2.291 1.00 0.00 H new ATOM 0 HA LEU A 41 0.324 4.766 -4.566 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.129 2.352 -3.531 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.446 2.458 -4.293 1.00 0.00 H new ATOM 0 HG LEU A 41 0.036 3.662 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.667 1.509 -0.552 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.892 1.405 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.577 0.732 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.415 3.065 -1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.394 2.350 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.133 4.098 -2.752 1.00 0.00 H new ATOM 597 N ALA A 42 -2.304 5.390 -5.392 1.00 0.00 N ATOM 598 CA ALA A 42 -3.392 5.444 -6.360 1.00 0.00 C ATOM 599 C ALA A 42 -2.863 5.704 -7.766 1.00 0.00 C ATOM 600 O ALA A 42 -3.045 4.886 -8.669 1.00 0.00 O ATOM 601 CB ALA A 42 -4.397 6.517 -5.966 1.00 0.00 C ATOM 0 H ALA A 42 -2.077 6.287 -4.963 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.892 4.476 -6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.204 6.546 -6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.807 6.288 -4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.900 7.487 -5.935 1.00 0.00 H new ATOM 607 N ASP A 43 -2.209 6.846 -7.946 1.00 0.00 N ATOM 608 CA ASP A 43 -1.653 7.213 -9.243 1.00 0.00 C ATOM 609 C ASP A 43 -0.238 6.664 -9.403 1.00 0.00 C ATOM 610 O ASP A 43 0.086 6.043 -10.416 1.00 0.00 O ATOM 611 CB ASP A 43 -1.645 8.734 -9.406 1.00 0.00 C ATOM 612 CG ASP A 43 -3.013 9.347 -9.185 1.00 0.00 C ATOM 613 OD1 ASP A 43 -3.393 9.545 -8.012 1.00 0.00 O ATOM 614 OD2 ASP A 43 -3.705 9.630 -10.185 1.00 0.00 O ATOM 0 H ASP A 43 -2.051 7.534 -7.210 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.283 6.776 -10.018 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.937 9.168 -8.700 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.294 8.987 -10.406 1.00 0.00 H new ATOM 619 N ILE A 44 0.599 6.898 -8.398 1.00 0.00 N ATOM 620 CA ILE A 44 1.978 6.427 -8.428 1.00 0.00 C ATOM 621 C ILE A 44 2.038 4.916 -8.624 1.00 0.00 C ATOM 622 O ILE A 44 2.965 4.397 -9.244 1.00 0.00 O ATOM 623 CB ILE A 44 2.726 6.795 -7.133 1.00 0.00 C ATOM 624 CG1 ILE A 44 2.077 6.109 -5.930 1.00 0.00 C ATOM 625 CG2 ILE A 44 2.744 8.305 -6.943 1.00 0.00 C ATOM 626 CD1 ILE A 44 2.932 6.141 -4.682 1.00 0.00 C ATOM 0 H ILE A 44 0.346 7.411 -7.553 1.00 0.00 H new ATOM 0 HA ILE A 44 2.462 6.920 -9.271 1.00 0.00 H new ATOM 0 HB ILE A 44 3.755 6.446 -7.214 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.122 6.591 -5.719 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.861 5.072 -6.186 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.276 8.550 -6.024 1.00 0.00 H new ATOM 0 HG22 ILE A 44 3.248 8.772 -7.789 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.721 8.676 -6.880 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.409 5.637 -3.870 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.877 5.634 -4.875 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.127 7.176 -4.401 1.00 0.00 H new ATOM 638 N GLY A 45 1.042 4.215 -8.092 1.00 0.00 N ATOM 639 CA GLY A 45 1.000 2.770 -8.222 1.00 0.00 C ATOM 640 C GLY A 45 1.450 2.062 -6.959 1.00 0.00 C ATOM 641 O GLY A 45 1.890 2.701 -6.003 1.00 0.00 O ATOM 0 H GLY A 45 0.263 4.622 -7.573 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.016 2.459 -8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.636 2.464 -9.053 1.00 0.00 H new ATOM 645 N PHE A 46 1.337 0.737 -6.954 1.00 0.00 N ATOM 646 CA PHE A 46 1.733 -0.058 -5.798 1.00 0.00 C ATOM 647 C PHE A 46 2.457 -1.329 -6.234 1.00 0.00 C ATOM 648 O PHE A 46 2.391 -1.726 -7.398 1.00 0.00 O ATOM 649 CB PHE A 46 0.508 -0.420 -4.956 1.00 0.00 C ATOM 650 CG PHE A 46 -0.377 -1.450 -5.598 1.00 0.00 C ATOM 651 CD1 PHE A 46 -1.079 -1.155 -6.756 1.00 0.00 C ATOM 652 CD2 PHE A 46 -0.508 -2.713 -5.044 1.00 0.00 C ATOM 653 CE1 PHE A 46 -1.894 -2.100 -7.350 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.321 -3.662 -5.633 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.016 -3.356 -6.787 1.00 0.00 C ATOM 0 H PHE A 46 0.975 0.193 -7.737 1.00 0.00 H new ATOM 0 HA PHE A 46 2.416 0.540 -5.195 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.840 -0.791 -3.987 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -0.074 0.482 -4.769 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.988 -0.175 -7.200 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.032 -2.959 -4.141 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.435 -1.857 -8.253 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.413 -4.643 -5.191 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.653 -4.096 -7.248 1.00 0.00 H new ATOM 665 N VAL A 47 3.149 -1.962 -5.292 1.00 0.00 N ATOM 666 CA VAL A 47 3.885 -3.188 -5.578 1.00 0.00 C ATOM 667 C VAL A 47 3.645 -4.238 -4.499 1.00 0.00 C ATOM 668 O VAL A 47 4.231 -4.178 -3.418 1.00 0.00 O ATOM 669 CB VAL A 47 5.397 -2.921 -5.692 1.00 0.00 C ATOM 670 CG1 VAL A 47 6.138 -4.193 -6.074 1.00 0.00 C ATOM 671 CG2 VAL A 47 5.668 -1.814 -6.699 1.00 0.00 C ATOM 0 H VAL A 47 3.215 -1.646 -4.324 1.00 0.00 H new ATOM 0 HA VAL A 47 3.517 -3.563 -6.533 1.00 0.00 H new ATOM 0 HB VAL A 47 5.764 -2.594 -4.719 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.205 -3.984 -6.150 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.971 -4.954 -5.312 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.770 -4.554 -7.034 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.742 -1.639 -6.767 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.286 -2.110 -7.676 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.171 -0.899 -6.377 1.00 0.00 H new ATOM 681 N LYS A 48 2.780 -5.200 -4.799 1.00 0.00 N ATOM 682 CA LYS A 48 2.462 -6.266 -3.856 1.00 0.00 C ATOM 683 C LYS A 48 3.734 -6.916 -3.321 1.00 0.00 C ATOM 684 O LYS A 48 4.677 -7.166 -4.071 1.00 0.00 O ATOM 685 CB LYS A 48 1.580 -7.322 -4.526 1.00 0.00 C ATOM 686 CG LYS A 48 0.093 -7.081 -4.336 1.00 0.00 C ATOM 687 CD LYS A 48 -0.359 -7.458 -2.936 1.00 0.00 C ATOM 688 CE LYS A 48 -0.648 -8.947 -2.825 1.00 0.00 C ATOM 689 NZ LYS A 48 -2.021 -9.282 -3.296 1.00 0.00 N ATOM 0 H LYS A 48 2.286 -5.264 -5.689 1.00 0.00 H new ATOM 0 HA LYS A 48 1.919 -5.827 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.802 -7.345 -5.593 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.835 -8.303 -4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.133 -6.031 -4.522 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.467 -7.662 -5.069 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.412 -7.181 -2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.254 -6.892 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.083 -9.504 -3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.532 -9.263 -1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.179 -10.306 -3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.720 -8.771 -2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.124 -9.004 -4.293 1.00 0.00 H new ATOM 703 N ASN A 49 3.752 -7.189 -2.021 1.00 0.00 N ATOM 704 CA ASN A 49 4.908 -7.811 -1.386 1.00 0.00 C ATOM 705 C ASN A 49 4.571 -8.269 0.029 1.00 0.00 C ATOM 706 O ASN A 49 4.028 -7.506 0.827 1.00 0.00 O ATOM 707 CB ASN A 49 6.085 -6.833 -1.351 1.00 0.00 C ATOM 708 CG ASN A 49 7.394 -7.516 -1.007 1.00 0.00 C ATOM 709 OD1 ASN A 49 7.518 -8.736 -1.116 1.00 0.00 O ATOM 710 ND2 ASN A 49 8.380 -6.730 -0.589 1.00 0.00 N ATOM 0 H ASN A 49 2.979 -6.989 -1.386 1.00 0.00 H new ATOM 0 HA ASN A 49 5.188 -8.685 -1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.177 -6.345 -2.321 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.883 -6.051 -0.619 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.284 -7.133 -0.343 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.233 -5.723 -0.514 1.00 0.00 H new ATOM 717 N ALA A 50 4.898 -9.521 0.334 1.00 0.00 N ATOM 718 CA ALA A 50 4.632 -10.080 1.654 1.00 0.00 C ATOM 719 C ALA A 50 3.228 -9.724 2.128 1.00 0.00 C ATOM 720 O ALA A 50 3.006 -9.478 3.313 1.00 0.00 O ATOM 721 CB ALA A 50 5.669 -9.590 2.653 1.00 0.00 C ATOM 0 H ALA A 50 5.347 -10.167 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 50 4.698 -11.166 1.582 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.458 -10.015 3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.662 -9.901 2.329 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.631 -8.502 2.713 1.00 0.00 H new ATOM 727 N GLY A 51 2.281 -9.698 1.195 1.00 0.00 N ATOM 728 CA GLY A 51 0.910 -9.370 1.538 1.00 0.00 C ATOM 729 C GLY A 51 0.759 -7.940 2.020 1.00 0.00 C ATOM 730 O GLY A 51 -0.067 -7.655 2.887 1.00 0.00 O ATOM 0 H GLY A 51 2.439 -9.898 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.274 -9.526 0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 51 0.560 -10.051 2.314 1.00 0.00 H new ATOM 734 N ARG A 52 1.559 -7.040 1.458 1.00 0.00 N ATOM 735 CA ARG A 52 1.512 -5.634 1.838 1.00 0.00 C ATOM 736 C ARG A 52 1.679 -4.735 0.616 1.00 0.00 C ATOM 737 O ARG A 52 2.386 -5.081 -0.331 1.00 0.00 O ATOM 738 CB ARG A 52 2.603 -5.324 2.864 1.00 0.00 C ATOM 739 CG ARG A 52 2.548 -6.211 4.098 1.00 0.00 C ATOM 740 CD ARG A 52 3.866 -6.193 4.856 1.00 0.00 C ATOM 741 NE ARG A 52 3.918 -7.225 5.888 1.00 0.00 N ATOM 742 CZ ARG A 52 4.668 -7.136 6.980 1.00 0.00 C ATOM 743 NH1 ARG A 52 5.425 -6.066 7.182 1.00 0.00 N ATOM 744 NH2 ARG A 52 4.662 -8.117 7.874 1.00 0.00 N ATOM 0 H ARG A 52 2.247 -7.260 0.738 1.00 0.00 H new ATOM 0 HA ARG A 52 0.537 -5.437 2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.578 -5.435 2.390 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.515 -4.282 3.172 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.745 -5.874 4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.311 -7.233 3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.689 -6.339 4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.007 -5.214 5.315 1.00 0.00 H new ATOM 0 HE ARG A 52 3.346 -8.061 5.763 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.432 -5.310 6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.000 -6.000 8.022 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.080 -8.941 7.723 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.239 -8.047 8.712 1.00 0.00 H new ATOM 758 N HIS A 53 1.023 -3.579 0.644 1.00 0.00 N ATOM 759 CA HIS A 53 1.098 -2.630 -0.461 1.00 0.00 C ATOM 760 C HIS A 53 2.241 -1.641 -0.251 1.00 0.00 C ATOM 761 O HIS A 53 2.247 -0.878 0.716 1.00 0.00 O ATOM 762 CB HIS A 53 -0.224 -1.875 -0.604 1.00 0.00 C ATOM 763 CG HIS A 53 -0.734 -1.309 0.686 1.00 0.00 C ATOM 764 ND1 HIS A 53 0.035 -1.229 1.828 1.00 0.00 N ATOM 765 CD2 HIS A 53 -1.942 -0.792 1.010 1.00 0.00 C ATOM 766 CE1 HIS A 53 -0.680 -0.689 2.799 1.00 0.00 C ATOM 767 NE2 HIS A 53 -1.883 -0.414 2.329 1.00 0.00 N ATOM 0 H HIS A 53 0.434 -3.277 1.420 1.00 0.00 H new ATOM 0 HA HIS A 53 1.289 -3.191 -1.376 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.094 -1.064 -1.321 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.975 -2.549 -1.018 1.00 0.00 H new ATOM 0 HD1 HIS A 53 1.004 -1.538 1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.794 -0.695 0.353 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.338 -0.504 3.807 1.00 0.00 H new ATOM 776 N LEU A 54 3.208 -1.660 -1.162 1.00 0.00 N ATOM 777 CA LEU A 54 4.357 -0.766 -1.076 1.00 0.00 C ATOM 778 C LEU A 54 4.499 0.062 -2.349 1.00 0.00 C ATOM 779 O LEU A 54 4.011 -0.325 -3.412 1.00 0.00 O ATOM 780 CB LEU A 54 5.636 -1.569 -0.831 1.00 0.00 C ATOM 781 CG LEU A 54 5.493 -2.805 0.057 1.00 0.00 C ATOM 782 CD1 LEU A 54 6.810 -3.561 0.137 1.00 0.00 C ATOM 783 CD2 LEU A 54 5.017 -2.410 1.448 1.00 0.00 C ATOM 0 H LEU A 54 3.219 -2.285 -1.968 1.00 0.00 H new ATOM 0 HA LEU A 54 4.196 -0.087 -0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.034 -1.884 -1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.376 -0.907 -0.381 1.00 0.00 H new ATOM 0 HG LEU A 54 4.747 -3.463 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.688 -4.437 0.773 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.109 -3.877 -0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.578 -2.911 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.921 -3.302 2.067 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.740 -1.731 1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.049 -1.914 1.374 1.00 0.00 H new ATOM 795 N CYS A 55 5.173 1.201 -2.236 1.00 0.00 N ATOM 796 CA CYS A 55 5.381 2.084 -3.377 1.00 0.00 C ATOM 797 C CYS A 55 6.725 1.803 -4.044 1.00 0.00 C ATOM 798 O CYS A 55 7.692 1.429 -3.380 1.00 0.00 O ATOM 799 CB CYS A 55 5.314 3.547 -2.936 1.00 0.00 C ATOM 800 SG CYS A 55 6.695 4.066 -1.868 1.00 0.00 S ATOM 0 H CYS A 55 5.585 1.535 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 55 4.589 1.894 -4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.296 4.182 -3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.376 3.713 -2.405 1.00 0.00 H new ATOM 0 HG CYS A 55 6.225 4.598 -0.779 1.00 0.00 H new ATOM 805 N ARG A 56 6.777 1.987 -5.359 1.00 0.00 N ATOM 806 CA ARG A 56 8.001 1.753 -6.115 1.00 0.00 C ATOM 807 C ARG A 56 9.229 2.146 -5.298 1.00 0.00 C ATOM 808 O ARG A 56 10.168 1.368 -5.130 1.00 0.00 O ATOM 809 CB ARG A 56 7.975 2.541 -7.426 1.00 0.00 C ATOM 810 CG ARG A 56 7.565 1.707 -8.629 1.00 0.00 C ATOM 811 CD ARG A 56 8.633 0.686 -8.989 1.00 0.00 C ATOM 812 NE ARG A 56 9.735 1.285 -9.737 1.00 0.00 N ATOM 813 CZ ARG A 56 10.774 0.596 -10.193 1.00 0.00 C ATOM 814 NH1 ARG A 56 10.853 -0.710 -9.980 1.00 0.00 N ATOM 815 NH2 ARG A 56 11.737 1.213 -10.866 1.00 0.00 N ATOM 0 H ARG A 56 5.986 2.297 -5.923 1.00 0.00 H new ATOM 0 HA ARG A 56 8.061 0.688 -6.340 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.285 3.379 -7.323 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.964 2.963 -7.607 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.627 1.194 -8.415 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.383 2.361 -9.482 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.020 0.230 -8.078 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.186 -0.113 -9.581 1.00 0.00 H new ATOM 0 HE ARG A 56 9.705 2.288 -9.919 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.114 -1.188 -9.464 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.653 -1.237 -10.332 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.679 2.218 -11.033 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.535 0.683 -11.216 1.00 0.00 H new ATOM 829 N PRO A 57 9.223 3.382 -4.778 1.00 0.00 N ATOM 830 CA PRO A 57 10.328 3.907 -3.971 1.00 0.00 C ATOM 831 C PRO A 57 10.767 2.930 -2.885 1.00 0.00 C ATOM 832 O PRO A 57 11.890 2.425 -2.907 1.00 0.00 O ATOM 833 CB PRO A 57 9.740 5.173 -3.344 1.00 0.00 C ATOM 834 CG PRO A 57 8.672 5.603 -4.290 1.00 0.00 C ATOM 835 CD PRO A 57 8.137 4.363 -4.939 1.00 0.00 C ATOM 0 HA PRO A 57 11.220 4.087 -4.570 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.334 4.972 -2.353 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.499 5.946 -3.226 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.880 6.134 -3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.072 6.288 -5.038 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.219 4.025 -4.459 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.903 4.531 -5.990 1.00 0.00 H new ATOM 843 N CYS A 58 9.874 2.667 -1.936 1.00 0.00 N ATOM 844 CA CYS A 58 10.169 1.750 -0.842 1.00 0.00 C ATOM 845 C CYS A 58 10.550 0.372 -1.374 1.00 0.00 C ATOM 846 O CYS A 58 11.696 -0.060 -1.245 1.00 0.00 O ATOM 847 CB CYS A 58 8.962 1.633 0.092 1.00 0.00 C ATOM 848 SG CYS A 58 8.546 3.176 0.966 1.00 0.00 S ATOM 0 H CYS A 58 8.940 3.076 -1.903 1.00 0.00 H new ATOM 0 HA CYS A 58 11.015 2.150 -0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.097 1.312 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.160 0.853 0.828 1.00 0.00 H new ATOM 0 HG CYS A 58 7.718 3.873 0.246 1.00 0.00 H new ATOM 853 N HIS A 59 9.581 -0.314 -1.972 1.00 0.00 N ATOM 854 CA HIS A 59 9.815 -1.643 -2.525 1.00 0.00 C ATOM 855 C HIS A 59 11.208 -1.739 -3.139 1.00 0.00 C ATOM 856 O HIS A 59 11.932 -2.708 -2.911 1.00 0.00 O ATOM 857 CB HIS A 59 8.757 -1.974 -3.578 1.00 0.00 C ATOM 858 CG HIS A 59 8.937 -3.322 -4.206 1.00 0.00 C ATOM 859 ND1 HIS A 59 9.225 -3.673 -5.481 1.00 0.00 N flip ATOM 860 CD2 HIS A 59 8.821 -4.501 -3.501 1.00 0.00 C flip ATOM 861 CE1 HIS A 59 9.278 -5.045 -5.523 1.00 0.00 C flip ATOM 862 NE2 HIS A 59 9.032 -5.520 -4.315 1.00 0.00 N flip ATOM 0 H HIS A 59 8.627 0.028 -2.086 1.00 0.00 H new ATOM 0 HA HIS A 59 9.746 -2.365 -1.711 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.770 -1.926 -3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 59 8.782 -1.213 -4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.593 -4.579 -2.448 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.487 -5.639 -6.401 1.00 0.00 H new ATOM 0 HE2 HIS A 59 9.009 -6.506 -4.055 1.00 0.00 H new ATOM 871 N ASN A 60 11.577 -0.729 -3.919 1.00 0.00 N ATOM 872 CA ASN A 60 12.883 -0.700 -4.567 1.00 0.00 C ATOM 873 C ASN A 60 14.004 -0.745 -3.533 1.00 0.00 C ATOM 874 O ASN A 60 15.009 -1.431 -3.722 1.00 0.00 O ATOM 875 CB ASN A 60 13.020 0.556 -5.430 1.00 0.00 C ATOM 876 CG ASN A 60 12.359 0.401 -6.786 1.00 0.00 C ATOM 877 OD1 ASN A 60 11.537 1.375 -7.159 1.00 0.00 O flip ATOM 878 ND2 ASN A 60 12.585 -0.584 -7.490 1.00 0.00 N flip ATOM 0 H ASN A 60 10.990 0.081 -4.118 1.00 0.00 H new ATOM 0 HA ASN A 60 12.964 -1.581 -5.204 1.00 0.00 H new ATOM 0 HB2 ASN A 60 12.576 1.403 -4.907 1.00 0.00 H new ATOM 0 HB3 ASN A 60 14.077 0.785 -5.568 1.00 0.00 H new ATOM 0 HD21 ASN A 60 13.224 -1.309 -7.163 1.00 0.00 H new ATOM 0 HD22 ASN A 60 12.133 -0.675 -8.400 1.00 0.00 H new ATOM 885 N ARG A 61 13.824 -0.010 -2.441 1.00 0.00 N ATOM 886 CA ARG A 61 14.820 0.035 -1.378 1.00 0.00 C ATOM 887 C ARG A 61 14.998 -1.340 -0.741 1.00 0.00 C ATOM 888 O ARG A 61 16.103 -1.716 -0.352 1.00 0.00 O ATOM 889 CB ARG A 61 14.414 1.054 -0.311 1.00 0.00 C ATOM 890 CG ARG A 61 14.445 2.493 -0.801 1.00 0.00 C ATOM 891 CD ARG A 61 13.916 3.452 0.254 1.00 0.00 C ATOM 892 NE ARG A 61 14.227 4.842 -0.065 1.00 0.00 N ATOM 893 CZ ARG A 61 13.927 5.864 0.730 1.00 0.00 C ATOM 894 NH1 ARG A 61 13.312 5.651 1.885 1.00 0.00 N ATOM 895 NH2 ARG A 61 14.242 7.101 0.370 1.00 0.00 N ATOM 0 H ARG A 61 12.998 0.563 -2.269 1.00 0.00 H new ATOM 0 HA ARG A 61 15.770 0.339 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 61 13.409 0.820 0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 61 15.081 0.956 0.546 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.467 2.767 -1.064 1.00 0.00 H new ATOM 0 HG3 ARG A 61 13.847 2.583 -1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.836 3.333 0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.345 3.198 1.223 1.00 0.00 H new ATOM 0 HE ARG A 61 14.701 5.040 -0.946 1.00 0.00 H new ATOM 0 HH11 ARG A 61 13.068 4.701 2.165 1.00 0.00 H new ATOM 0 HH12 ARG A 61 13.083 6.437 2.493 1.00 0.00 H new ATOM 0 HH21 ARG A 61 14.715 7.269 -0.518 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.011 7.884 0.981 1.00 0.00 H new