USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 474 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 Single : A 8 GLN : amide:sc= -0.461 X(o=-0.46,f=-0.82) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= -1.82 (180deg=-7.04!) USER MOD Single : A 18 TYR OH : rot 180:sc= -1.83 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.43 K(o=-1.4,f=-0.28) USER MOD Single : A 24 THR OG1 : rot 42:sc= 0.916 USER MOD Single : A 25 SER OG : rot -59:sc= 1.14 USER MOD Single : A 35 TYR OH : rot 30:sc= -3.54! USER MOD Single : A 36 GLN : amide:sc= -0.26 K(o=-0.26,f=-5.3!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 157:sc= -0.0331 (180deg=-0.707) USER MOD Single : A 47 LYS NZ :NH3+ 170:sc= 0.0233 (180deg=0.0118) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 MET CE :methyl -121:sc= -2.65! (180deg=-5.2!) USER MOD Single : A 50 TYR OH : rot -154:sc= 0.0803 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 THR OG1 : rot -140:sc= -0.227 USER MOD Single : A 60 ASN : amide:sc= -0.0977 X(o=-0.098,f=0.044) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -14.537 -4.138 2.222 1.00 0.00 N ATOM 54 CA LEU A 4 -13.495 -3.928 3.216 1.00 0.00 C ATOM 55 C LEU A 4 -13.405 -5.121 4.159 1.00 0.00 C ATOM 56 O LEU A 4 -14.276 -5.328 5.004 1.00 0.00 O ATOM 57 CB LEU A 4 -13.750 -2.645 4.017 1.00 0.00 C ATOM 58 CG LEU A 4 -12.924 -2.499 5.301 1.00 0.00 C ATOM 59 CD1 LEU A 4 -11.474 -2.907 5.066 1.00 0.00 C ATOM 60 CD2 LEU A 4 -12.998 -1.071 5.818 1.00 0.00 C ATOM 0 HA LEU A 4 -12.547 -3.823 2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.546 -1.789 3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.807 -2.603 4.278 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.345 -3.165 6.054 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.910 -2.794 5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.437 -3.947 4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.038 -2.272 4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.407 -0.983 6.730 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.605 -0.390 5.063 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.036 -0.815 6.032 1.00 0.00 H new ATOM 72 N ASP A 5 -12.342 -5.898 4.012 1.00 0.00 N ATOM 73 CA ASP A 5 -12.126 -7.069 4.852 1.00 0.00 C ATOM 74 C ASP A 5 -11.744 -6.651 6.270 1.00 0.00 C ATOM 75 O ASP A 5 -11.302 -5.523 6.493 1.00 0.00 O ATOM 76 CB ASP A 5 -11.034 -7.959 4.253 1.00 0.00 C ATOM 77 CG ASP A 5 -11.542 -9.347 3.911 1.00 0.00 C ATOM 78 OD1 ASP A 5 -12.660 -9.453 3.366 1.00 0.00 O ATOM 79 OD2 ASP A 5 -10.820 -10.328 4.189 1.00 0.00 O ATOM 0 H ASP A 5 -11.613 -5.739 3.317 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.056 -7.635 4.897 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.638 -7.488 3.353 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.208 -8.041 4.959 1.00 0.00 H new ATOM 84 N PRO A 6 -11.913 -7.553 7.251 1.00 0.00 N ATOM 85 CA PRO A 6 -11.586 -7.267 8.650 1.00 0.00 C ATOM 86 C PRO A 6 -10.087 -7.348 8.931 1.00 0.00 C ATOM 87 O PRO A 6 -9.655 -8.059 9.839 1.00 0.00 O ATOM 88 CB PRO A 6 -12.332 -8.364 9.406 1.00 0.00 C ATOM 89 CG PRO A 6 -12.364 -9.514 8.459 1.00 0.00 C ATOM 90 CD PRO A 6 -12.439 -8.921 7.075 1.00 0.00 C ATOM 0 HA PRO A 6 -11.868 -6.255 8.939 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.820 -8.626 10.332 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.338 -8.045 9.677 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.474 -10.133 8.569 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.224 -10.155 8.655 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.842 -9.491 6.362 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.462 -8.911 6.698 1.00 0.00 H new ATOM 98 N VAL A 7 -9.301 -6.610 8.153 1.00 0.00 N ATOM 99 CA VAL A 7 -7.853 -6.594 8.321 1.00 0.00 C ATOM 100 C VAL A 7 -7.192 -5.704 7.276 1.00 0.00 C ATOM 101 O VAL A 7 -6.322 -4.894 7.598 1.00 0.00 O ATOM 102 CB VAL A 7 -7.254 -8.014 8.230 1.00 0.00 C ATOM 103 CG1 VAL A 7 -7.544 -8.633 6.871 1.00 0.00 C ATOM 104 CG2 VAL A 7 -5.756 -7.983 8.502 1.00 0.00 C ATOM 0 H VAL A 7 -9.644 -6.015 7.399 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.655 -6.193 9.315 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.725 -8.634 8.993 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.113 -9.633 6.827 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.622 -8.695 6.722 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.105 -8.015 6.088 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.353 -8.993 8.433 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.266 -7.346 7.766 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.576 -7.588 9.502 1.00 0.00 H new ATOM 114 N GLN A 8 -7.609 -5.851 6.021 1.00 0.00 N ATOM 115 CA GLN A 8 -7.055 -5.049 4.935 1.00 0.00 C ATOM 116 C GLN A 8 -7.101 -3.565 5.286 1.00 0.00 C ATOM 117 O GLN A 8 -6.269 -2.783 4.827 1.00 0.00 O ATOM 118 CB GLN A 8 -7.817 -5.306 3.634 1.00 0.00 C ATOM 119 CG GLN A 8 -9.271 -4.870 3.681 1.00 0.00 C ATOM 120 CD GLN A 8 -9.789 -4.425 2.327 1.00 0.00 C ATOM 121 OE1 GLN A 8 -10.230 -5.243 1.519 1.00 0.00 O ATOM 122 NE2 GLN A 8 -9.739 -3.123 2.074 1.00 0.00 N ATOM 0 H GLN A 8 -8.326 -6.516 5.732 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.015 -5.341 4.793 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.316 -4.782 2.820 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.773 -6.370 3.402 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.882 -5.695 4.047 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -9.379 -4.053 4.394 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.365 -2.482 2.773 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -10.074 -2.764 1.180 1.00 0.00 H new ATOM 131 N LYS A 9 -8.075 -3.187 6.111 1.00 0.00 N ATOM 132 CA LYS A 9 -8.220 -1.799 6.530 1.00 0.00 C ATOM 133 C LYS A 9 -6.961 -1.328 7.249 1.00 0.00 C ATOM 134 O LYS A 9 -6.407 -0.275 6.931 1.00 0.00 O ATOM 135 CB LYS A 9 -9.432 -1.634 7.451 1.00 0.00 C ATOM 136 CG LYS A 9 -9.459 -2.616 8.612 1.00 0.00 C ATOM 137 CD LYS A 9 -10.880 -3.026 8.961 1.00 0.00 C ATOM 138 CE LYS A 9 -11.028 -3.307 10.449 1.00 0.00 C ATOM 139 NZ LYS A 9 -12.414 -3.053 10.927 1.00 0.00 N ATOM 0 H LYS A 9 -8.772 -3.822 6.500 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.372 -1.191 5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.441 -0.618 7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.342 -1.755 6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.876 -3.501 8.355 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.985 -2.164 9.483 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.571 -2.235 8.668 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.154 -3.915 8.392 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.759 -4.344 10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.331 -2.682 11.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.473 -3.256 11.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.663 -2.057 10.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.077 -3.668 10.413 1.00 0.00 H new ATOM 153 N LEU A 10 -6.512 -2.122 8.216 1.00 0.00 N ATOM 154 CA LEU A 10 -5.316 -1.796 8.979 1.00 0.00 C ATOM 155 C LEU A 10 -4.102 -1.726 8.060 1.00 0.00 C ATOM 156 O LEU A 10 -3.220 -0.885 8.239 1.00 0.00 O ATOM 157 CB LEU A 10 -5.096 -2.834 10.089 1.00 0.00 C ATOM 158 CG LEU A 10 -4.275 -4.065 9.691 1.00 0.00 C ATOM 159 CD1 LEU A 10 -2.788 -3.794 9.867 1.00 0.00 C ATOM 160 CD2 LEU A 10 -4.698 -5.275 10.511 1.00 0.00 C ATOM 0 H LEU A 10 -6.960 -2.997 8.489 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.451 -0.818 9.442 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.600 -2.344 10.927 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.070 -3.169 10.447 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.463 -4.279 8.639 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.220 -4.679 9.580 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.494 -2.954 9.237 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.583 -3.554 10.910 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.105 -6.140 10.215 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.539 -5.071 11.570 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.754 -5.482 10.336 1.00 0.00 H new ATOM 172 N PHE A 11 -4.071 -2.611 7.071 1.00 0.00 N ATOM 173 CA PHE A 11 -2.975 -2.650 6.113 1.00 0.00 C ATOM 174 C PHE A 11 -2.932 -1.362 5.306 1.00 0.00 C ATOM 175 O PHE A 11 -1.868 -0.777 5.116 1.00 0.00 O ATOM 176 CB PHE A 11 -3.127 -3.858 5.186 1.00 0.00 C ATOM 177 CG PHE A 11 -2.072 -3.943 4.121 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.738 -3.734 4.430 1.00 0.00 C ATOM 179 CD2 PHE A 11 -2.417 -4.232 2.811 1.00 0.00 C ATOM 180 CE1 PHE A 11 0.234 -3.812 3.449 1.00 0.00 C ATOM 181 CE2 PHE A 11 -1.450 -4.312 1.827 1.00 0.00 C ATOM 182 CZ PHE A 11 -0.123 -4.102 2.147 1.00 0.00 C ATOM 0 H PHE A 11 -4.794 -3.312 6.912 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.036 -2.746 6.658 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.100 -4.769 5.784 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.107 -3.818 4.711 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.454 -3.508 5.447 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.453 -4.397 2.556 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.271 -3.646 3.701 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.732 -4.538 0.809 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.635 -4.165 1.380 1.00 0.00 H new ATOM 192 N VAL A 12 -4.095 -0.912 4.846 1.00 0.00 N ATOM 193 CA VAL A 12 -4.175 0.323 4.077 1.00 0.00 C ATOM 194 C VAL A 12 -3.536 1.470 4.850 1.00 0.00 C ATOM 195 O VAL A 12 -3.061 2.441 4.262 1.00 0.00 O ATOM 196 CB VAL A 12 -5.633 0.690 3.738 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.677 1.880 2.791 1.00 0.00 C ATOM 198 CG2 VAL A 12 -6.360 -0.507 3.139 1.00 0.00 C ATOM 0 H VAL A 12 -4.989 -1.381 4.991 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.635 0.159 3.144 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.143 0.970 4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.714 2.125 2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.197 2.738 3.262 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.152 1.631 1.869 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.388 -0.229 2.906 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.853 -0.821 2.226 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.360 -1.329 3.855 1.00 0.00 H new ATOM 208 N ASP A 13 -3.516 1.342 6.174 1.00 0.00 N ATOM 209 CA ASP A 13 -2.920 2.357 7.029 1.00 0.00 C ATOM 210 C ASP A 13 -1.455 2.034 7.312 1.00 0.00 C ATOM 211 O ASP A 13 -0.840 2.628 8.196 1.00 0.00 O ATOM 212 CB ASP A 13 -3.695 2.471 8.342 1.00 0.00 C ATOM 213 CG ASP A 13 -4.983 3.255 8.188 1.00 0.00 C ATOM 214 OD1 ASP A 13 -5.860 2.811 7.417 1.00 0.00 O ATOM 215 OD2 ASP A 13 -5.115 4.314 8.838 1.00 0.00 O ATOM 0 H ASP A 13 -3.906 0.544 6.675 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.969 3.312 6.507 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.923 1.472 8.714 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.067 2.954 9.091 1.00 0.00 H new ATOM 220 N LYS A 14 -0.892 1.103 6.541 1.00 0.00 N ATOM 221 CA LYS A 14 0.500 0.725 6.696 1.00 0.00 C ATOM 222 C LYS A 14 1.245 1.089 5.434 1.00 0.00 C ATOM 223 O LYS A 14 2.368 1.591 5.481 1.00 0.00 O ATOM 224 CB LYS A 14 0.631 -0.772 6.984 1.00 0.00 C ATOM 225 CG LYS A 14 0.035 -1.189 8.318 1.00 0.00 C ATOM 226 CD LYS A 14 0.673 -2.467 8.838 1.00 0.00 C ATOM 227 CE LYS A 14 2.163 -2.287 9.079 1.00 0.00 C ATOM 228 NZ LYS A 14 2.658 -3.158 10.181 1.00 0.00 N ATOM 0 H LYS A 14 -1.385 0.600 5.804 1.00 0.00 H new ATOM 0 HA LYS A 14 0.928 1.261 7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.142 -1.331 6.186 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.686 -1.046 6.965 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.174 -0.389 9.046 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.039 -1.336 8.208 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.187 -2.766 9.766 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.514 -3.272 8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.709 -2.515 8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.368 -1.244 9.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.589 -3.545 9.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.743 -2.599 11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.988 -3.939 10.334 1.00 0.00 H new ATOM 242 N ILE A 15 0.592 0.872 4.301 1.00 0.00 N ATOM 243 CA ILE A 15 1.187 1.224 3.030 1.00 0.00 C ATOM 244 C ILE A 15 1.121 2.737 2.840 1.00 0.00 C ATOM 245 O ILE A 15 1.845 3.314 2.033 1.00 0.00 O ATOM 246 CB ILE A 15 0.522 0.519 1.824 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.967 0.248 2.088 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.267 -0.769 1.495 1.00 0.00 C ATOM 249 CD1 ILE A 15 -1.263 -1.171 2.525 1.00 0.00 C ATOM 0 H ILE A 15 -0.339 0.459 4.240 1.00 0.00 H new ATOM 0 HA ILE A 15 2.222 0.882 3.060 1.00 0.00 H new ATOM 0 HB ILE A 15 0.581 1.183 0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.321 0.936 2.856 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.532 0.464 1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.791 -1.258 0.645 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.303 -0.537 1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.241 -1.435 2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.334 -1.284 2.692 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.941 -1.865 1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.727 -1.386 3.449 1.00 0.00 H new ATOM 261 N ARG A 16 0.274 3.391 3.617 1.00 0.00 N ATOM 262 CA ARG A 16 0.179 4.833 3.541 1.00 0.00 C ATOM 263 C ARG A 16 1.165 5.453 4.523 1.00 0.00 C ATOM 264 O ARG A 16 1.207 6.672 4.692 1.00 0.00 O ATOM 265 CB ARG A 16 -1.246 5.302 3.843 1.00 0.00 C ATOM 266 CG ARG A 16 -1.440 6.801 3.681 1.00 0.00 C ATOM 267 CD ARG A 16 -2.914 7.172 3.657 1.00 0.00 C ATOM 268 NE ARG A 16 -3.114 8.619 3.645 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.013 9.390 4.726 1.00 0.00 C ATOM 270 NH1 ARG A 16 -2.716 8.858 5.904 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.211 10.697 4.627 1.00 0.00 N ATOM 0 H ARG A 16 -0.347 2.952 4.296 1.00 0.00 H new ATOM 0 HA ARG A 16 0.426 5.153 2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.939 4.781 3.182 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.504 5.019 4.863 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.945 7.324 4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.965 7.133 2.758 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.384 6.734 2.776 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.410 6.745 4.529 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.344 9.065 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.563 7.853 5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.640 9.454 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.440 11.111 3.724 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.134 11.289 5.454 1.00 0.00 H new ATOM 285 N GLU A 17 1.963 4.596 5.172 1.00 0.00 N ATOM 286 CA GLU A 17 2.949 5.050 6.137 1.00 0.00 C ATOM 287 C GLU A 17 4.371 4.853 5.606 1.00 0.00 C ATOM 288 O GLU A 17 5.299 5.554 6.010 1.00 0.00 O ATOM 289 CB GLU A 17 2.741 4.312 7.467 1.00 0.00 C ATOM 290 CG GLU A 17 3.977 3.603 8.006 1.00 0.00 C ATOM 291 CD GLU A 17 5.021 4.567 8.533 1.00 0.00 C ATOM 292 OE1 GLU A 17 4.637 5.661 9.000 1.00 0.00 O ATOM 293 OE2 GLU A 17 6.222 4.230 8.480 1.00 0.00 O ATOM 0 H GLU A 17 1.938 3.585 5.040 1.00 0.00 H new ATOM 0 HA GLU A 17 2.816 6.119 6.305 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.396 5.028 8.213 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.946 3.578 7.338 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.681 2.922 8.804 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.416 2.995 7.215 1.00 0.00 H new ATOM 300 N TYR A 18 4.525 3.920 4.684 1.00 0.00 N ATOM 301 CA TYR A 18 5.820 3.654 4.072 1.00 0.00 C ATOM 302 C TYR A 18 5.899 4.374 2.723 1.00 0.00 C ATOM 303 O TYR A 18 6.981 4.749 2.268 1.00 0.00 O ATOM 304 CB TYR A 18 6.019 2.144 3.880 1.00 0.00 C ATOM 305 CG TYR A 18 5.409 1.657 2.601 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.089 1.923 2.360 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.136 0.979 1.635 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.480 1.540 1.208 1.00 0.00 C ATOM 309 CE2 TYR A 18 5.534 0.584 0.455 1.00 0.00 C ATOM 310 CZ TYR A 18 4.199 0.868 0.244 1.00 0.00 C ATOM 311 OH TYR A 18 3.589 0.480 -0.927 1.00 0.00 O ATOM 0 H TYR A 18 3.768 3.330 4.340 1.00 0.00 H new ATOM 0 HA TYR A 18 6.610 4.023 4.726 1.00 0.00 H new ATOM 0 HB2 TYR A 18 7.085 1.915 3.884 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.575 1.610 4.720 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.515 2.452 3.106 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.179 0.758 1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.435 1.762 1.048 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.103 0.057 -0.296 1.00 0.00 H new ATOM 0 HH TYR A 18 4.239 0.019 -1.497 1.00 0.00 H new ATOM 321 N ARG A 19 4.735 4.578 2.100 1.00 0.00 N ATOM 322 CA ARG A 19 4.657 5.266 0.820 1.00 0.00 C ATOM 323 C ARG A 19 4.756 6.760 1.061 1.00 0.00 C ATOM 324 O ARG A 19 5.379 7.498 0.297 1.00 0.00 O ATOM 325 CB ARG A 19 3.342 4.923 0.107 1.00 0.00 C ATOM 326 CG ARG A 19 2.154 5.764 0.556 1.00 0.00 C ATOM 327 CD ARG A 19 0.848 5.228 -0.007 1.00 0.00 C ATOM 328 NE ARG A 19 -0.307 5.984 0.474 1.00 0.00 N ATOM 329 CZ ARG A 19 -0.597 7.222 0.081 1.00 0.00 C ATOM 330 NH1 ARG A 19 0.177 7.846 -0.798 1.00 0.00 N ATOM 331 NH2 ARG A 19 -1.667 7.839 0.567 1.00 0.00 N ATOM 0 H ARG A 19 3.834 4.273 2.468 1.00 0.00 H new ATOM 0 HA ARG A 19 5.479 4.944 0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.479 5.051 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.113 3.871 0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.105 5.774 1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.294 6.796 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.879 5.268 -1.096 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.737 4.180 0.271 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.926 5.537 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.000 7.377 -1.177 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.051 8.795 -1.095 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.267 7.364 1.242 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.889 8.788 0.266 1.00 0.00 H new ATOM 345 N THR A 20 4.145 7.183 2.159 1.00 0.00 N ATOM 346 CA THR A 20 4.156 8.576 2.567 1.00 0.00 C ATOM 347 C THR A 20 5.590 9.094 2.633 1.00 0.00 C ATOM 348 O THR A 20 5.867 10.239 2.275 1.00 0.00 O ATOM 349 CB THR A 20 3.499 8.689 3.939 1.00 0.00 C ATOM 350 OG1 THR A 20 3.922 9.857 4.620 1.00 0.00 O ATOM 351 CG2 THR A 20 3.813 7.501 4.807 1.00 0.00 C ATOM 0 H THR A 20 3.629 6.569 2.789 1.00 0.00 H new ATOM 0 HA THR A 20 3.606 9.175 1.841 1.00 0.00 H new ATOM 0 HB THR A 20 2.425 8.734 3.758 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.483 9.903 5.495 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.327 7.619 5.775 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.449 6.593 4.327 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.891 7.429 4.949 1.00 0.00 H new ATOM 359 N LYS A 21 6.500 8.234 3.090 1.00 0.00 N ATOM 360 CA LYS A 21 7.906 8.597 3.199 1.00 0.00 C ATOM 361 C LYS A 21 8.476 8.962 1.832 1.00 0.00 C ATOM 362 O LYS A 21 8.919 10.090 1.614 1.00 0.00 O ATOM 363 CB LYS A 21 8.703 7.443 3.808 1.00 0.00 C ATOM 364 CG LYS A 21 9.697 7.883 4.872 1.00 0.00 C ATOM 365 CD LYS A 21 9.235 7.490 6.266 1.00 0.00 C ATOM 366 CE LYS A 21 7.899 8.128 6.612 1.00 0.00 C ATOM 367 NZ LYS A 21 8.055 9.546 7.039 1.00 0.00 N ATOM 0 H LYS A 21 6.285 7.283 3.390 1.00 0.00 H new ATOM 0 HA LYS A 21 7.986 9.467 3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.010 6.725 4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.240 6.924 3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.669 7.434 4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.829 8.964 4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.148 6.405 6.329 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.984 7.793 6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.239 8.080 5.746 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.421 7.559 7.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.122 9.945 7.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.664 9.590 7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.488 10.095 6.269 1.00 0.00 H new ATOM 381 N ARG A 22 8.453 8.003 0.912 1.00 0.00 N ATOM 382 CA ARG A 22 8.961 8.228 -0.436 1.00 0.00 C ATOM 383 C ARG A 22 8.109 9.263 -1.165 1.00 0.00 C ATOM 384 O ARG A 22 8.587 9.959 -2.061 1.00 0.00 O ATOM 385 CB ARG A 22 8.978 6.917 -1.225 1.00 0.00 C ATOM 386 CG ARG A 22 10.235 6.091 -1.003 1.00 0.00 C ATOM 387 CD ARG A 22 10.065 4.670 -1.515 1.00 0.00 C ATOM 388 NE ARG A 22 11.327 4.100 -1.980 1.00 0.00 N ATOM 389 CZ ARG A 22 11.530 2.799 -2.164 1.00 0.00 C ATOM 390 NH1 ARG A 22 10.557 1.928 -1.925 1.00 0.00 N ATOM 391 NH2 ARG A 22 12.709 2.365 -2.590 1.00 0.00 N ATOM 0 H ARG A 22 8.089 7.064 1.075 1.00 0.00 H new ATOM 0 HA ARG A 22 9.980 8.607 -0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.108 6.323 -0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.883 7.141 -2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.076 6.563 -1.510 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.475 6.070 0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.656 4.045 -0.721 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.342 4.663 -2.331 1.00 0.00 H new ATOM 0 HE ARG A 22 12.098 4.738 -2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.648 2.256 -1.598 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.718 0.931 -2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.460 3.029 -2.776 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.864 1.367 -2.731 1.00 0.00 H new ATOM 405 N GLN A 23 6.842 9.358 -0.769 1.00 0.00 N ATOM 406 CA GLN A 23 5.916 10.306 -1.375 1.00 0.00 C ATOM 407 C GLN A 23 6.448 11.733 -1.260 1.00 0.00 C ATOM 408 O GLN A 23 6.730 12.384 -2.267 1.00 0.00 O ATOM 409 CB GLN A 23 4.545 10.192 -0.701 1.00 0.00 C ATOM 410 CG GLN A 23 3.576 11.310 -1.058 1.00 0.00 C ATOM 411 CD GLN A 23 2.312 11.274 -0.220 1.00 0.00 C ATOM 412 OE1 GLN A 23 1.203 11.355 -0.746 1.00 0.00 O ATOM 413 NE2 GLN A 23 2.475 11.152 1.093 1.00 0.00 N ATOM 0 H GLN A 23 6.434 8.787 -0.029 1.00 0.00 H new ATOM 0 HA GLN A 23 5.815 10.068 -2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.097 9.237 -0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.685 10.180 0.380 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.070 12.272 -0.922 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.311 11.234 -2.113 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.414 11.088 1.487 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.661 11.122 1.707 1.00 0.00 H new ATOM 422 N THR A 24 6.582 12.213 -0.028 1.00 0.00 N ATOM 423 CA THR A 24 7.080 13.561 0.217 1.00 0.00 C ATOM 424 C THR A 24 8.581 13.545 0.489 1.00 0.00 C ATOM 425 O THR A 24 9.013 13.397 1.632 1.00 0.00 O ATOM 426 CB THR A 24 6.343 14.192 1.399 1.00 0.00 C ATOM 427 OG1 THR A 24 6.531 13.426 2.575 1.00 0.00 O ATOM 428 CG2 THR A 24 4.852 14.325 1.172 1.00 0.00 C ATOM 0 H THR A 24 6.353 11.688 0.816 1.00 0.00 H new ATOM 0 HA THR A 24 6.897 14.157 -0.677 1.00 0.00 H new ATOM 0 HB THR A 24 6.769 15.189 1.505 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.467 13.141 2.633 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.390 14.780 2.048 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.671 14.953 0.299 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.420 13.338 1.005 1.00 0.00 H new ATOM 436 N SER A 25 9.371 13.700 -0.569 1.00 0.00 N ATOM 437 CA SER A 25 10.823 13.705 -0.444 1.00 0.00 C ATOM 438 C SER A 25 11.484 14.017 -1.784 1.00 0.00 C ATOM 439 O SER A 25 12.463 13.378 -2.170 1.00 0.00 O ATOM 440 CB SER A 25 11.314 12.353 0.079 1.00 0.00 C ATOM 441 OG SER A 25 12.730 12.286 0.069 1.00 0.00 O ATOM 0 H SER A 25 9.029 13.824 -1.522 1.00 0.00 H new ATOM 0 HA SER A 25 11.100 14.484 0.266 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.947 12.197 1.093 1.00 0.00 H new ATOM 0 HB3 SER A 25 10.904 11.551 -0.536 1.00 0.00 H new ATOM 0 HG SER A 25 13.058 12.425 -0.844 1.00 0.00 H new ATOM 447 N GLY A 26 10.941 15.004 -2.489 1.00 0.00 N ATOM 448 CA GLY A 26 11.490 15.383 -3.777 1.00 0.00 C ATOM 449 C GLY A 26 11.201 14.356 -4.855 1.00 0.00 C ATOM 450 O GLY A 26 11.920 13.366 -4.986 1.00 0.00 O ATOM 0 H GLY A 26 10.131 15.548 -2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.076 16.346 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 26 12.568 15.515 -3.685 1.00 0.00 H new ATOM 454 N GLY A 27 10.146 14.593 -5.628 1.00 0.00 N ATOM 455 CA GLY A 27 9.782 13.673 -6.688 1.00 0.00 C ATOM 456 C GLY A 27 9.106 12.419 -6.162 1.00 0.00 C ATOM 457 O GLY A 27 9.779 11.441 -5.838 1.00 0.00 O ATOM 0 H GLY A 27 9.537 15.406 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.114 14.176 -7.388 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.676 13.394 -7.245 1.00 0.00 H new ATOM 461 N PRO A 28 7.766 12.418 -6.067 1.00 0.00 N ATOM 462 CA PRO A 28 7.010 11.264 -5.572 1.00 0.00 C ATOM 463 C PRO A 28 7.360 9.981 -6.318 1.00 0.00 C ATOM 464 O PRO A 28 6.902 9.760 -7.439 1.00 0.00 O ATOM 465 CB PRO A 28 5.553 11.652 -5.829 1.00 0.00 C ATOM 466 CG PRO A 28 5.555 13.141 -5.855 1.00 0.00 C ATOM 467 CD PRO A 28 6.883 13.543 -6.432 1.00 0.00 C ATOM 0 HA PRO A 28 7.228 11.054 -4.525 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.195 11.240 -6.772 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.898 11.271 -5.046 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.734 13.522 -6.463 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.425 13.549 -4.853 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.828 13.677 -7.512 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.236 14.484 -6.011 1.00 0.00 H new ATOM 475 N VAL A 29 8.180 9.141 -5.688 1.00 0.00 N ATOM 476 CA VAL A 29 8.603 7.874 -6.282 1.00 0.00 C ATOM 477 C VAL A 29 8.998 8.040 -7.750 1.00 0.00 C ATOM 478 O VAL A 29 8.883 7.105 -8.541 1.00 0.00 O ATOM 479 CB VAL A 29 7.497 6.801 -6.170 1.00 0.00 C ATOM 480 CG1 VAL A 29 7.012 6.681 -4.734 1.00 0.00 C ATOM 481 CG2 VAL A 29 6.333 7.113 -7.102 1.00 0.00 C ATOM 0 H VAL A 29 8.567 9.317 -4.761 1.00 0.00 H new ATOM 0 HA VAL A 29 9.477 7.546 -5.719 1.00 0.00 H new ATOM 0 HB VAL A 29 7.925 5.845 -6.473 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.233 5.921 -4.675 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.845 6.398 -4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.609 7.639 -4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.570 6.341 -7.002 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.907 8.081 -6.840 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.689 7.140 -8.132 1.00 0.00 H new ATOM 491 N ASP A 30 9.457 9.236 -8.108 1.00 0.00 N ATOM 492 CA ASP A 30 9.857 9.518 -9.482 1.00 0.00 C ATOM 493 C ASP A 30 8.734 9.176 -10.459 1.00 0.00 C ATOM 494 O ASP A 30 8.982 8.894 -11.631 1.00 0.00 O ATOM 495 CB ASP A 30 11.118 8.729 -9.840 1.00 0.00 C ATOM 496 CG ASP A 30 12.346 9.241 -9.114 1.00 0.00 C ATOM 497 OD1 ASP A 30 12.495 10.474 -8.995 1.00 0.00 O ATOM 498 OD2 ASP A 30 13.160 8.406 -8.662 1.00 0.00 O ATOM 0 H ASP A 30 9.561 10.023 -7.467 1.00 0.00 H new ATOM 0 HA ASP A 30 10.069 10.584 -9.560 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.967 7.678 -9.596 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.285 8.785 -10.916 1.00 0.00 H new ATOM 503 N ALA A 31 7.498 9.202 -9.966 1.00 0.00 N ATOM 504 CA ALA A 31 6.338 8.893 -10.793 1.00 0.00 C ATOM 505 C ALA A 31 5.675 10.165 -11.309 1.00 0.00 C ATOM 506 O ALA A 31 5.711 10.458 -12.504 1.00 0.00 O ATOM 507 CB ALA A 31 5.338 8.057 -10.011 1.00 0.00 C ATOM 0 H ALA A 31 7.276 9.434 -8.998 1.00 0.00 H new ATOM 0 HA ALA A 31 6.682 8.319 -11.653 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.478 7.835 -10.642 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.809 7.125 -9.698 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.009 8.611 -9.132 1.00 0.00 H new ATOM 513 N GLY A 32 5.067 10.917 -10.397 1.00 0.00 N ATOM 514 CA GLY A 32 4.400 12.150 -10.771 1.00 0.00 C ATOM 515 C GLY A 32 3.616 12.750 -9.621 1.00 0.00 C ATOM 516 O GLY A 32 3.743 12.299 -8.483 1.00 0.00 O ATOM 0 H GLY A 32 5.025 10.693 -9.403 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.141 12.870 -11.118 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.726 11.958 -11.606 1.00 0.00 H new ATOM 520 N PRO A 33 2.802 13.786 -9.880 1.00 0.00 N ATOM 521 CA PRO A 33 2.011 14.444 -8.851 1.00 0.00 C ATOM 522 C PRO A 33 0.613 13.857 -8.707 1.00 0.00 C ATOM 523 O PRO A 33 -0.243 14.434 -8.037 1.00 0.00 O ATOM 524 CB PRO A 33 1.944 15.874 -9.370 1.00 0.00 C ATOM 525 CG PRO A 33 1.933 15.737 -10.861 1.00 0.00 C ATOM 526 CD PRO A 33 2.595 14.415 -11.194 1.00 0.00 C ATOM 0 HA PRO A 33 2.447 14.338 -7.858 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.049 16.383 -9.013 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.800 16.458 -9.032 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.912 15.763 -11.242 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.469 16.564 -11.327 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.963 13.802 -11.836 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.538 14.561 -11.721 1.00 0.00 H new ATOM 534 N GLU A 34 0.387 12.703 -9.320 1.00 0.00 N ATOM 535 CA GLU A 34 -0.909 12.046 -9.232 1.00 0.00 C ATOM 536 C GLU A 34 -0.816 10.598 -9.690 1.00 0.00 C ATOM 537 O GLU A 34 -1.782 10.016 -10.184 1.00 0.00 O ATOM 538 CB GLU A 34 -1.960 12.800 -10.048 1.00 0.00 C ATOM 539 CG GLU A 34 -2.682 13.880 -9.261 1.00 0.00 C ATOM 540 CD GLU A 34 -4.121 14.061 -9.703 1.00 0.00 C ATOM 541 OE1 GLU A 34 -4.828 13.043 -9.852 1.00 0.00 O ATOM 542 OE2 GLU A 34 -4.541 15.221 -9.899 1.00 0.00 O ATOM 0 H GLU A 34 1.079 12.206 -9.880 1.00 0.00 H new ATOM 0 HA GLU A 34 -1.218 12.055 -8.187 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.478 13.254 -10.914 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.693 12.088 -10.428 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.661 13.627 -8.201 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.150 14.824 -9.374 1.00 0.00 H new ATOM 549 N TYR A 35 0.356 10.027 -9.483 1.00 0.00 N ATOM 550 CA TYR A 35 0.633 8.640 -9.821 1.00 0.00 C ATOM 551 C TYR A 35 0.068 7.714 -8.743 1.00 0.00 C ATOM 552 O TYR A 35 0.291 6.510 -8.785 1.00 0.00 O ATOM 553 CB TYR A 35 2.139 8.438 -9.866 1.00 0.00 C ATOM 554 CG TYR A 35 2.693 8.438 -8.470 1.00 0.00 C ATOM 555 CD1 TYR A 35 2.800 9.623 -7.764 1.00 0.00 C ATOM 556 CD2 TYR A 35 3.028 7.257 -7.835 1.00 0.00 C ATOM 557 CE1 TYR A 35 3.238 9.639 -6.466 1.00 0.00 C ATOM 558 CE2 TYR A 35 3.459 7.257 -6.529 1.00 0.00 C ATOM 559 CZ TYR A 35 3.567 8.452 -5.844 1.00 0.00 C ATOM 560 OH TYR A 35 4.000 8.461 -4.538 1.00 0.00 O ATOM 0 H TYR A 35 1.151 10.516 -9.072 1.00 0.00 H new ATOM 0 HA TYR A 35 0.176 8.412 -10.784 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.374 7.496 -10.361 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.604 9.231 -10.452 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.533 10.553 -8.245 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.950 6.323 -8.371 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.325 10.574 -5.933 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.712 6.327 -6.041 1.00 0.00 H new ATOM 0 HH TYR A 35 3.592 9.215 -4.063 1.00 0.00 H new ATOM 570 N GLN A 36 -0.629 8.290 -7.757 1.00 0.00 N ATOM 571 CA GLN A 36 -1.195 7.520 -6.645 1.00 0.00 C ATOM 572 C GLN A 36 -1.776 6.192 -7.118 1.00 0.00 C ATOM 573 O GLN A 36 -1.836 5.222 -6.362 1.00 0.00 O ATOM 574 CB GLN A 36 -2.279 8.336 -5.938 1.00 0.00 C ATOM 575 CG GLN A 36 -1.736 9.528 -5.166 1.00 0.00 C ATOM 576 CD GLN A 36 -0.903 9.116 -3.969 1.00 0.00 C ATOM 577 OE1 GLN A 36 -1.398 8.471 -3.044 1.00 0.00 O ATOM 578 NE2 GLN A 36 0.372 9.488 -3.978 1.00 0.00 N ATOM 0 H GLN A 36 -0.815 9.292 -7.707 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.386 7.304 -5.947 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.997 8.689 -6.678 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.822 7.686 -5.252 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.130 10.142 -5.832 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.567 10.148 -4.830 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.742 10.022 -4.765 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.981 9.240 -3.198 1.00 0.00 H new ATOM 587 N GLN A 37 -2.200 6.159 -8.372 1.00 0.00 N ATOM 588 CA GLN A 37 -2.774 4.951 -8.952 1.00 0.00 C ATOM 589 C GLN A 37 -1.704 3.883 -9.179 1.00 0.00 C ATOM 590 O GLN A 37 -2.007 2.692 -9.229 1.00 0.00 O ATOM 591 CB GLN A 37 -3.479 5.274 -10.271 1.00 0.00 C ATOM 592 CG GLN A 37 -4.665 4.370 -10.564 1.00 0.00 C ATOM 593 CD GLN A 37 -5.972 4.936 -10.048 1.00 0.00 C ATOM 594 OE1 GLN A 37 -6.556 5.834 -10.656 1.00 0.00 O ATOM 595 NE2 GLN A 37 -6.439 4.415 -8.920 1.00 0.00 N ATOM 0 H GLN A 37 -2.158 6.954 -9.009 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.504 4.557 -8.245 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.819 6.309 -10.248 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.761 5.193 -11.087 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.741 4.214 -11.640 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.493 3.393 -10.112 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.922 3.672 -8.449 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.314 4.758 -8.524 1.00 0.00 H new ATOM 604 N ASP A 38 -0.452 4.313 -9.301 1.00 0.00 N ATOM 605 CA ASP A 38 0.655 3.390 -9.504 1.00 0.00 C ATOM 606 C ASP A 38 1.172 2.903 -8.158 1.00 0.00 C ATOM 607 O ASP A 38 1.610 1.760 -8.019 1.00 0.00 O ATOM 608 CB ASP A 38 1.779 4.069 -10.290 1.00 0.00 C ATOM 609 CG ASP A 38 2.165 3.294 -11.535 1.00 0.00 C ATOM 610 OD1 ASP A 38 3.021 2.391 -11.431 1.00 0.00 O ATOM 611 OD2 ASP A 38 1.609 3.590 -12.614 1.00 0.00 O ATOM 0 H ASP A 38 -0.180 5.295 -9.263 1.00 0.00 H new ATOM 0 HA ASP A 38 0.301 2.535 -10.080 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.465 5.073 -10.574 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.653 4.178 -9.648 1.00 0.00 H new ATOM 616 N LEU A 39 1.101 3.781 -7.164 1.00 0.00 N ATOM 617 CA LEU A 39 1.540 3.454 -5.816 1.00 0.00 C ATOM 618 C LEU A 39 0.555 2.496 -5.165 1.00 0.00 C ATOM 619 O LEU A 39 0.943 1.577 -4.445 1.00 0.00 O ATOM 620 CB LEU A 39 1.658 4.726 -4.976 1.00 0.00 C ATOM 621 CG LEU A 39 2.858 4.768 -4.034 1.00 0.00 C ATOM 622 CD1 LEU A 39 3.032 6.163 -3.454 1.00 0.00 C ATOM 623 CD2 LEU A 39 2.700 3.740 -2.922 1.00 0.00 C ATOM 0 H LEU A 39 0.741 4.730 -7.269 1.00 0.00 H new ATOM 0 HA LEU A 39 2.518 2.976 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.712 5.583 -5.647 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.748 4.840 -4.386 1.00 0.00 H new ATOM 0 HG LEU A 39 3.753 4.520 -4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.892 6.174 -2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.192 6.876 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.136 6.440 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.565 3.784 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.796 3.956 -2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.626 2.743 -3.356 1.00 0.00 H new ATOM 635 N ASP A 40 -0.727 2.721 -5.430 1.00 0.00 N ATOM 636 CA ASP A 40 -1.781 1.878 -4.877 1.00 0.00 C ATOM 637 C ASP A 40 -1.692 0.465 -5.444 1.00 0.00 C ATOM 638 O ASP A 40 -1.822 -0.516 -4.714 1.00 0.00 O ATOM 639 CB ASP A 40 -3.155 2.478 -5.177 1.00 0.00 C ATOM 640 CG ASP A 40 -4.205 2.048 -4.171 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.832 1.740 -3.019 1.00 0.00 O ATOM 642 OD2 ASP A 40 -5.400 2.019 -4.536 1.00 0.00 O ATOM 0 H ASP A 40 -1.062 3.480 -6.024 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.647 1.828 -3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.081 3.565 -5.179 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.469 2.178 -6.177 1.00 0.00 H new ATOM 647 N ARG A 41 -1.460 0.370 -6.749 1.00 0.00 N ATOM 648 CA ARG A 41 -1.344 -0.924 -7.410 1.00 0.00 C ATOM 649 C ARG A 41 -0.065 -1.627 -6.968 1.00 0.00 C ATOM 650 O ARG A 41 -0.037 -2.848 -6.811 1.00 0.00 O ATOM 651 CB ARG A 41 -1.353 -0.743 -8.932 1.00 0.00 C ATOM 652 CG ARG A 41 -1.002 -2.005 -9.705 1.00 0.00 C ATOM 653 CD ARG A 41 0.453 -1.997 -10.148 1.00 0.00 C ATOM 654 NE ARG A 41 0.621 -2.567 -11.483 1.00 0.00 N ATOM 655 CZ ARG A 41 0.346 -1.913 -12.608 1.00 0.00 C ATOM 656 NH1 ARG A 41 -0.111 -0.668 -12.566 1.00 0.00 N ATOM 657 NH2 ARG A 41 0.529 -2.506 -13.781 1.00 0.00 N ATOM 0 H ARG A 41 -1.349 1.173 -7.369 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.197 -1.541 -7.127 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.341 -0.402 -9.242 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.646 0.043 -9.199 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.189 -2.879 -9.082 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.649 -2.091 -10.578 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.829 -0.974 -10.141 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.053 -2.562 -9.434 1.00 0.00 H new ATOM 0 HE ARG A 41 0.970 -3.523 -11.556 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.253 -0.207 -11.667 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.320 -0.172 -13.432 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.880 -3.463 -13.819 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.318 -2.005 -14.644 1.00 0.00 H new ATOM 671 N GLU A 42 0.990 -0.845 -6.760 1.00 0.00 N ATOM 672 CA GLU A 42 2.270 -1.388 -6.324 1.00 0.00 C ATOM 673 C GLU A 42 2.217 -1.750 -4.846 1.00 0.00 C ATOM 674 O GLU A 42 2.723 -2.794 -4.434 1.00 0.00 O ATOM 675 CB GLU A 42 3.393 -0.381 -6.579 1.00 0.00 C ATOM 676 CG GLU A 42 4.785 -0.977 -6.456 1.00 0.00 C ATOM 677 CD GLU A 42 5.322 -1.484 -7.779 1.00 0.00 C ATOM 678 OE1 GLU A 42 5.005 -0.873 -8.822 1.00 0.00 O ATOM 679 OE2 GLU A 42 6.060 -2.493 -7.774 1.00 0.00 O ATOM 0 H GLU A 42 0.983 0.167 -6.887 1.00 0.00 H new ATOM 0 HA GLU A 42 2.474 -2.291 -6.899 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.274 0.038 -7.578 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.297 0.444 -5.873 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.465 -0.224 -6.057 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.763 -1.798 -5.739 1.00 0.00 H new ATOM 686 N LEU A 43 1.591 -0.886 -4.054 1.00 0.00 N ATOM 687 CA LEU A 43 1.459 -1.122 -2.623 1.00 0.00 C ATOM 688 C LEU A 43 0.439 -2.222 -2.367 1.00 0.00 C ATOM 689 O LEU A 43 0.541 -2.968 -1.396 1.00 0.00 O ATOM 690 CB LEU A 43 1.056 0.169 -1.896 1.00 0.00 C ATOM 691 CG LEU A 43 -0.414 0.577 -2.022 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.296 -0.272 -1.118 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.579 2.052 -1.689 1.00 0.00 C ATOM 0 H LEU A 43 1.168 -0.017 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 43 2.425 -1.443 -2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.292 0.056 -0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.673 0.984 -2.275 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.727 0.410 -3.052 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.335 0.039 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.200 -1.321 -1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.986 -0.143 -0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.629 2.331 -1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.244 2.234 -0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.018 2.650 -2.378 1.00 0.00 H new ATOM 705 N PHE A 44 -0.542 -2.319 -3.256 1.00 0.00 N ATOM 706 CA PHE A 44 -1.578 -3.332 -3.141 1.00 0.00 C ATOM 707 C PHE A 44 -0.985 -4.718 -3.384 1.00 0.00 C ATOM 708 O PHE A 44 -1.493 -5.718 -2.879 1.00 0.00 O ATOM 709 CB PHE A 44 -2.704 -3.034 -4.137 1.00 0.00 C ATOM 710 CG PHE A 44 -3.591 -4.207 -4.436 1.00 0.00 C ATOM 711 CD1 PHE A 44 -4.080 -5.005 -3.415 1.00 0.00 C ATOM 712 CD2 PHE A 44 -3.933 -4.509 -5.742 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.897 -6.085 -3.694 1.00 0.00 C ATOM 714 CE2 PHE A 44 -4.748 -5.586 -6.029 1.00 0.00 C ATOM 715 CZ PHE A 44 -5.232 -6.375 -5.003 1.00 0.00 C ATOM 0 H PHE A 44 -0.640 -1.706 -4.065 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.994 -3.314 -2.134 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.316 -2.222 -3.744 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.264 -2.679 -5.069 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.821 -4.781 -2.391 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.558 -3.895 -6.547 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.273 -6.701 -2.890 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -5.007 -5.811 -7.053 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.871 -7.217 -5.224 1.00 0.00 H new ATOM 725 N LYS A 45 0.099 -4.766 -4.154 1.00 0.00 N ATOM 726 CA LYS A 45 0.767 -6.024 -4.452 1.00 0.00 C ATOM 727 C LYS A 45 1.347 -6.640 -3.183 1.00 0.00 C ATOM 728 O LYS A 45 1.529 -7.853 -3.101 1.00 0.00 O ATOM 729 CB LYS A 45 1.877 -5.807 -5.484 1.00 0.00 C ATOM 730 CG LYS A 45 1.378 -5.797 -6.919 1.00 0.00 C ATOM 731 CD LYS A 45 2.421 -6.354 -7.875 1.00 0.00 C ATOM 732 CE LYS A 45 3.686 -5.512 -7.870 1.00 0.00 C ATOM 733 NZ LYS A 45 4.720 -6.068 -6.954 1.00 0.00 N ATOM 0 H LYS A 45 0.531 -3.947 -4.582 1.00 0.00 H new ATOM 0 HA LYS A 45 0.029 -6.711 -4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.376 -4.861 -5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.624 -6.593 -5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.464 -6.387 -6.992 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.124 -4.778 -7.210 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.664 -7.379 -7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.010 -6.389 -8.884 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.089 -5.456 -8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.443 -4.493 -7.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.660 -5.734 -7.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.528 -5.752 -5.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.695 -7.107 -6.992 1.00 0.00 H new ATOM 747 N LEU A 46 1.631 -5.797 -2.191 1.00 0.00 N ATOM 748 CA LEU A 46 2.180 -6.272 -0.931 1.00 0.00 C ATOM 749 C LEU A 46 1.216 -7.248 -0.270 1.00 0.00 C ATOM 750 O LEU A 46 1.627 -8.273 0.273 1.00 0.00 O ATOM 751 CB LEU A 46 2.463 -5.096 0.006 1.00 0.00 C ATOM 752 CG LEU A 46 3.896 -4.558 -0.044 1.00 0.00 C ATOM 753 CD1 LEU A 46 3.902 -3.071 -0.363 1.00 0.00 C ATOM 754 CD2 LEU A 46 4.616 -4.825 1.271 1.00 0.00 C ATOM 0 H LEU A 46 1.489 -4.788 -2.239 1.00 0.00 H new ATOM 0 HA LEU A 46 3.118 -6.788 -1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.778 -4.284 -0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.242 -5.404 1.028 1.00 0.00 H new ATOM 0 HG LEU A 46 4.428 -5.081 -0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.930 -2.710 -0.394 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.430 -2.905 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.350 -2.531 0.407 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.632 -4.435 1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.083 -4.333 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.649 -5.899 1.456 1.00 0.00 H new ATOM 766 N LYS A 47 -0.074 -6.922 -0.328 1.00 0.00 N ATOM 767 CA LYS A 47 -1.108 -7.770 0.260 1.00 0.00 C ATOM 768 C LYS A 47 -0.920 -9.223 -0.161 1.00 0.00 C ATOM 769 O LYS A 47 -1.198 -10.144 0.607 1.00 0.00 O ATOM 770 CB LYS A 47 -2.496 -7.281 -0.158 1.00 0.00 C ATOM 771 CG LYS A 47 -3.543 -7.417 0.934 1.00 0.00 C ATOM 772 CD LYS A 47 -4.883 -6.854 0.493 1.00 0.00 C ATOM 773 CE LYS A 47 -4.956 -5.351 0.712 1.00 0.00 C ATOM 774 NZ LYS A 47 -5.917 -4.700 -0.222 1.00 0.00 N ATOM 0 H LYS A 47 -0.428 -6.077 -0.776 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.021 -7.710 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.429 -6.235 -0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.821 -7.843 -1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.658 -8.468 1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.205 -6.896 1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.043 -7.077 -0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.684 -7.343 1.047 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.255 -5.148 1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.966 -4.916 0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.066 -3.712 0.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.533 -4.725 -1.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.824 -5.208 -0.197 1.00 0.00 H new ATOM 788 N GLN A 48 -0.439 -9.421 -1.384 1.00 0.00 N ATOM 789 CA GLN A 48 -0.207 -10.762 -1.902 1.00 0.00 C ATOM 790 C GLN A 48 0.928 -11.438 -1.142 1.00 0.00 C ATOM 791 O GLN A 48 0.903 -12.647 -0.914 1.00 0.00 O ATOM 792 CB GLN A 48 0.116 -10.708 -3.397 1.00 0.00 C ATOM 793 CG GLN A 48 -1.095 -10.422 -4.271 1.00 0.00 C ATOM 794 CD GLN A 48 -0.738 -10.301 -5.739 1.00 0.00 C ATOM 795 OE1 GLN A 48 -0.371 -11.284 -6.384 1.00 0.00 O ATOM 796 NE2 GLN A 48 -0.842 -9.091 -6.277 1.00 0.00 N ATOM 0 H GLN A 48 -0.203 -8.670 -2.033 1.00 0.00 H new ATOM 0 HA GLN A 48 -1.116 -11.347 -1.762 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.869 -9.939 -3.570 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.556 -11.658 -3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.827 -11.219 -4.143 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.569 -9.498 -3.939 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.150 -8.304 -5.706 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.614 -8.949 -7.261 1.00 0.00 H new ATOM 805 N MET A 49 1.914 -10.644 -0.739 1.00 0.00 N ATOM 806 CA MET A 49 3.049 -11.163 0.015 1.00 0.00 C ATOM 807 C MET A 49 2.661 -11.349 1.476 1.00 0.00 C ATOM 808 O MET A 49 3.163 -12.242 2.158 1.00 0.00 O ATOM 809 CB MET A 49 4.258 -10.222 -0.086 1.00 0.00 C ATOM 810 CG MET A 49 4.254 -9.335 -1.321 1.00 0.00 C ATOM 811 SD MET A 49 5.844 -8.535 -1.608 1.00 0.00 S ATOM 812 CE MET A 49 5.332 -7.076 -2.514 1.00 0.00 C ATOM 0 H MET A 49 1.950 -9.641 -0.921 1.00 0.00 H new ATOM 0 HA MET A 49 3.328 -12.126 -0.413 1.00 0.00 H new ATOM 0 HB2 MET A 49 4.288 -9.590 0.802 1.00 0.00 H new ATOM 0 HB3 MET A 49 5.170 -10.819 -0.083 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.991 -9.934 -2.193 1.00 0.00 H new ATOM 0 HG3 MET A 49 3.482 -8.573 -1.213 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.818 -7.065 -3.490 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.250 -7.091 -2.647 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.616 -6.183 -1.957 1.00 0.00 H new ATOM 822 N TYR A 50 1.752 -10.499 1.945 1.00 0.00 N ATOM 823 CA TYR A 50 1.280 -10.562 3.320 1.00 0.00 C ATOM 824 C TYR A 50 0.424 -11.806 3.535 1.00 0.00 C ATOM 825 O TYR A 50 0.397 -12.371 4.629 1.00 0.00 O ATOM 826 CB TYR A 50 0.478 -9.306 3.663 1.00 0.00 C ATOM 827 CG TYR A 50 1.339 -8.139 4.093 1.00 0.00 C ATOM 828 CD1 TYR A 50 1.785 -8.027 5.404 1.00 0.00 C ATOM 829 CD2 TYR A 50 1.710 -7.150 3.188 1.00 0.00 C ATOM 830 CE1 TYR A 50 2.574 -6.966 5.802 1.00 0.00 C ATOM 831 CE2 TYR A 50 2.500 -6.086 3.579 1.00 0.00 C ATOM 832 CZ TYR A 50 2.929 -5.999 4.887 1.00 0.00 C ATOM 833 OH TYR A 50 3.715 -4.940 5.280 1.00 0.00 O ATOM 0 H TYR A 50 1.328 -9.757 1.389 1.00 0.00 H new ATOM 0 HA TYR A 50 2.146 -10.618 3.979 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -0.111 -9.012 2.794 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.226 -9.541 4.461 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.510 -8.783 6.124 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.375 -7.215 2.163 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.911 -6.894 6.826 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.780 -5.326 2.864 1.00 0.00 H new ATOM 0 HH TYR A 50 3.544 -4.172 4.696 1.00 0.00 H new ATOM 843 N GLY A 51 -0.269 -12.233 2.483 1.00 0.00 N ATOM 844 CA GLY A 51 -1.108 -13.413 2.582 1.00 0.00 C ATOM 845 C GLY A 51 -0.294 -14.686 2.677 1.00 0.00 C ATOM 846 O GLY A 51 -0.672 -15.625 3.378 1.00 0.00 O ATOM 0 H GLY A 51 -0.264 -11.784 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.750 -13.328 3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.762 -13.466 1.712 1.00 0.00 H new ATOM 850 N LYS A 52 0.833 -14.715 1.973 1.00 0.00 N ATOM 851 CA LYS A 52 1.713 -15.876 1.982 1.00 0.00 C ATOM 852 C LYS A 52 3.012 -15.568 2.721 1.00 0.00 C ATOM 853 O LYS A 52 4.033 -16.218 2.499 1.00 0.00 O ATOM 854 CB LYS A 52 2.021 -16.320 0.550 1.00 0.00 C ATOM 855 CG LYS A 52 0.781 -16.492 -0.313 1.00 0.00 C ATOM 856 CD LYS A 52 -0.059 -17.672 0.147 1.00 0.00 C ATOM 857 CE LYS A 52 -1.518 -17.504 -0.249 1.00 0.00 C ATOM 858 NZ LYS A 52 -1.809 -18.125 -1.571 1.00 0.00 N ATOM 0 H LYS A 52 1.158 -13.945 1.388 1.00 0.00 H new ATOM 0 HA LYS A 52 1.201 -16.685 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.679 -15.586 0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.566 -17.263 0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.182 -15.582 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.077 -16.638 -1.352 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.334 -18.591 -0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.016 -17.774 1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.155 -17.955 0.512 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.765 -16.443 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.813 -17.989 -1.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.220 -17.678 -2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.598 -19.143 -1.531 1.00 0.00 H new ATOM 872 N ALA A 53 2.965 -14.572 3.602 1.00 0.00 N ATOM 873 CA ALA A 53 4.137 -14.177 4.374 1.00 0.00 C ATOM 874 C ALA A 53 4.274 -15.009 5.648 1.00 0.00 C ATOM 875 O ALA A 53 5.248 -14.868 6.387 1.00 0.00 O ATOM 876 CB ALA A 53 4.068 -12.697 4.715 1.00 0.00 C ATOM 0 H ALA A 53 2.127 -14.024 3.798 1.00 0.00 H new ATOM 0 HA ALA A 53 5.019 -14.360 3.760 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.949 -12.415 5.292 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.034 -12.113 3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.171 -12.501 5.303 1.00 0.00 H new ATOM 882 N ASP A 54 3.295 -15.876 5.902 1.00 0.00 N ATOM 883 CA ASP A 54 3.315 -16.726 7.089 1.00 0.00 C ATOM 884 C ASP A 54 3.217 -15.889 8.361 1.00 0.00 C ATOM 885 O ASP A 54 3.778 -16.249 9.395 1.00 0.00 O ATOM 886 CB ASP A 54 4.591 -17.573 7.115 1.00 0.00 C ATOM 887 CG ASP A 54 4.374 -18.961 6.543 1.00 0.00 C ATOM 888 OD1 ASP A 54 3.456 -19.123 5.712 1.00 0.00 O ATOM 889 OD2 ASP A 54 5.123 -19.884 6.925 1.00 0.00 O ATOM 0 H ASP A 54 2.480 -16.007 5.303 1.00 0.00 H new ATOM 0 HA ASP A 54 2.450 -17.388 7.046 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.372 -17.067 6.547 1.00 0.00 H new ATOM 0 HB3 ASP A 54 4.947 -17.657 8.142 1.00 0.00 H new ATOM 894 N MET A 55 2.500 -14.770 8.273 1.00 0.00 N ATOM 895 CA MET A 55 2.318 -13.870 9.413 1.00 0.00 C ATOM 896 C MET A 55 3.626 -13.663 10.173 1.00 0.00 C ATOM 897 O MET A 55 3.923 -14.378 11.129 1.00 0.00 O ATOM 898 CB MET A 55 1.240 -14.408 10.358 1.00 0.00 C ATOM 899 CG MET A 55 1.419 -15.871 10.729 1.00 0.00 C ATOM 900 SD MET A 55 0.211 -16.430 11.946 1.00 0.00 S ATOM 901 CE MET A 55 1.195 -16.392 13.442 1.00 0.00 C ATOM 0 H MET A 55 2.033 -14.463 7.420 1.00 0.00 H new ATOM 0 HA MET A 55 1.996 -12.905 9.022 1.00 0.00 H new ATOM 0 HB2 MET A 55 1.239 -13.810 11.269 1.00 0.00 H new ATOM 0 HB3 MET A 55 0.264 -14.279 9.891 1.00 0.00 H new ATOM 0 HG2 MET A 55 1.334 -16.483 9.831 1.00 0.00 H new ATOM 0 HG3 MET A 55 2.424 -16.022 11.124 1.00 0.00 H new ATOM 0 HE1 MET A 55 0.585 -16.713 14.287 1.00 0.00 H new ATOM 0 HE2 MET A 55 2.047 -17.063 13.334 1.00 0.00 H new ATOM 0 HE3 MET A 55 1.552 -15.377 13.617 1.00 0.00 H new ATOM 911 N ASN A 56 4.397 -12.674 9.739 1.00 0.00 N ATOM 912 CA ASN A 56 5.671 -12.357 10.370 1.00 0.00 C ATOM 913 C ASN A 56 6.353 -11.197 9.651 1.00 0.00 C ATOM 914 O ASN A 56 7.576 -11.178 9.510 1.00 0.00 O ATOM 915 CB ASN A 56 6.587 -13.582 10.371 1.00 0.00 C ATOM 916 CG ASN A 56 7.392 -13.701 11.650 1.00 0.00 C ATOM 917 OD1 ASN A 56 8.569 -13.339 11.693 1.00 0.00 O ATOM 918 ND2 ASN A 56 6.761 -14.212 12.701 1.00 0.00 N ATOM 0 H ASN A 56 4.160 -12.075 8.948 1.00 0.00 H new ATOM 0 HA ASN A 56 5.476 -12.062 11.401 1.00 0.00 H new ATOM 0 HB2 ASN A 56 5.986 -14.482 10.238 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.267 -13.524 9.521 1.00 0.00 H new ATOM 0 HD21 ASN A 56 7.252 -14.318 13.589 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.785 -14.499 12.620 1.00 0.00 H new ATOM 925 N THR A 57 5.557 -10.234 9.197 1.00 0.00 N ATOM 926 CA THR A 57 6.095 -9.078 8.491 1.00 0.00 C ATOM 927 C THR A 57 5.093 -7.931 8.430 1.00 0.00 C ATOM 928 O THR A 57 5.135 -7.108 7.516 1.00 0.00 O ATOM 929 CB THR A 57 6.520 -9.473 7.079 1.00 0.00 C ATOM 930 OG1 THR A 57 5.880 -10.670 6.673 1.00 0.00 O ATOM 931 CG2 THR A 57 8.009 -9.682 6.961 1.00 0.00 C ATOM 0 H THR A 57 4.543 -10.231 9.305 1.00 0.00 H new ATOM 0 HA THR A 57 6.964 -8.730 9.049 1.00 0.00 H new ATOM 0 HB THR A 57 6.225 -8.643 6.437 1.00 0.00 H new ATOM 0 HG1 THR A 57 6.515 -11.229 6.179 1.00 0.00 H new ATOM 0 HG21 THR A 57 8.257 -9.961 5.937 1.00 0.00 H new ATOM 0 HG22 THR A 57 8.528 -8.759 7.221 1.00 0.00 H new ATOM 0 HG23 THR A 57 8.320 -10.477 7.639 1.00 0.00 H new ATOM 939 N PHE A 58 4.206 -7.866 9.416 1.00 0.00 N ATOM 940 CA PHE A 58 3.216 -6.798 9.469 1.00 0.00 C ATOM 941 C PHE A 58 3.322 -5.997 10.771 1.00 0.00 C ATOM 942 O PHE A 58 2.317 -5.489 11.268 1.00 0.00 O ATOM 943 CB PHE A 58 1.806 -7.375 9.332 1.00 0.00 C ATOM 944 CG PHE A 58 1.536 -8.510 10.273 1.00 0.00 C ATOM 945 CD1 PHE A 58 2.109 -9.749 10.059 1.00 0.00 C ATOM 946 CD2 PHE A 58 0.714 -8.335 11.375 1.00 0.00 C ATOM 947 CE1 PHE A 58 1.871 -10.796 10.925 1.00 0.00 C ATOM 948 CE2 PHE A 58 0.470 -9.380 12.245 1.00 0.00 C ATOM 949 CZ PHE A 58 1.049 -10.613 12.020 1.00 0.00 C ATOM 0 H PHE A 58 4.152 -8.535 10.184 1.00 0.00 H new ATOM 0 HA PHE A 58 3.415 -6.123 8.637 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.078 -6.583 9.510 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.659 -7.718 8.308 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.751 -9.899 9.204 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.260 -7.372 11.555 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.327 -11.759 10.747 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.173 -9.233 13.100 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.860 -11.432 12.698 1.00 0.00 H new ATOM 959 N PRO A 59 4.538 -5.860 11.348 1.00 0.00 N ATOM 960 CA PRO A 59 4.730 -5.106 12.587 1.00 0.00 C ATOM 961 C PRO A 59 4.711 -3.603 12.351 1.00 0.00 C ATOM 962 O PRO A 59 4.110 -2.850 13.119 1.00 0.00 O ATOM 963 CB PRO A 59 6.113 -5.553 13.055 1.00 0.00 C ATOM 964 CG PRO A 59 6.843 -5.864 11.797 1.00 0.00 C ATOM 965 CD PRO A 59 5.813 -6.416 10.847 1.00 0.00 C ATOM 0 HA PRO A 59 3.937 -5.293 13.311 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.614 -4.769 13.622 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.050 -6.426 13.705 1.00 0.00 H new ATOM 0 HG2 PRO A 59 7.313 -4.970 11.387 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.638 -6.588 11.976 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.009 -6.106 9.820 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.805 -7.506 10.855 1.00 0.00 H new ATOM 973 N ASN A 60 5.371 -3.168 11.282 1.00 0.00 N ATOM 974 CA ASN A 60 5.426 -1.750 10.949 1.00 0.00 C ATOM 975 C ASN A 60 5.975 -1.530 9.543 1.00 0.00 C ATOM 976 O ASN A 60 6.587 -0.499 9.262 1.00 0.00 O ATOM 977 CB ASN A 60 6.288 -1.001 11.967 1.00 0.00 C ATOM 978 CG ASN A 60 7.709 -1.527 12.018 1.00 0.00 C ATOM 979 OD1 ASN A 60 8.574 -1.092 11.258 1.00 0.00 O ATOM 980 ND2 ASN A 60 7.957 -2.471 12.920 1.00 0.00 N ATOM 0 H ASN A 60 5.873 -3.775 10.634 1.00 0.00 H new ATOM 0 HA ASN A 60 4.408 -1.361 10.981 1.00 0.00 H new ATOM 0 HB2 ASN A 60 6.305 0.059 11.715 1.00 0.00 H new ATOM 0 HB3 ASN A 60 5.836 -1.087 12.955 1.00 0.00 H new ATOM 0 HD21 ASN A 60 8.895 -2.864 13.002 1.00 0.00 H new ATOM 0 HD22 ASN A 60 7.210 -2.802 13.530 1.00 0.00 H new ATOM 987 N PHE A 61 5.754 -2.500 8.660 1.00 0.00 N ATOM 988 CA PHE A 61 6.228 -2.404 7.283 1.00 0.00 C ATOM 989 C PHE A 61 7.707 -2.033 7.239 1.00 0.00 C ATOM 990 O PHE A 61 8.061 -0.854 7.249 1.00 0.00 O ATOM 991 CB PHE A 61 5.410 -1.366 6.513 1.00 0.00 C ATOM 992 CG PHE A 61 5.451 -1.550 5.022 1.00 0.00 C ATOM 993 CD1 PHE A 61 6.660 -1.568 4.343 1.00 0.00 C ATOM 994 CD2 PHE A 61 4.279 -1.703 4.300 1.00 0.00 C ATOM 995 CE1 PHE A 61 6.697 -1.735 2.972 1.00 0.00 C ATOM 996 CE2 PHE A 61 4.310 -1.870 2.929 1.00 0.00 C ATOM 997 CZ PHE A 61 5.521 -1.886 2.264 1.00 0.00 C ATOM 0 H PHE A 61 5.250 -3.361 8.873 1.00 0.00 H new ATOM 0 HA PHE A 61 6.103 -3.380 6.814 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.374 -1.412 6.848 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.780 -0.370 6.758 1.00 0.00 H new ATOM 0 HD1 PHE A 61 7.583 -1.450 4.892 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.330 -1.692 4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 61 7.645 -1.747 2.454 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.389 -1.988 2.378 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.548 -2.016 1.192 1.00 0.00 H new