USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=12 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 :FLIP amide:sc= -0.403 F(o=-1.4,f=-0.4) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0268 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= -0.611 X(o=-0.61,f=-0.63) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.737 USER MOD Single : A 25 SER OG : rot 7:sc= 1.12 USER MOD Single : A 35 TYR OH : rot 60:sc= -2.28 USER MOD Single : A 36 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.13) USER MOD Single : A 37 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.09) USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= -0.475 (180deg=-0.926) USER MOD Single : A 47 LYS NZ :NH3+ -177:sc= -1.54 (180deg=-1.57) USER MOD Single : A 48 GLN : amide:sc= -2.85 X(o=-2.9,f=-2.4!) USER MOD Single : A 49 MET CE :methyl -160:sc= -0.638 (180deg=-1.07) USER MOD Single : A 50 TYR OH : rot 90:sc= 1.01 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 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0631 F(o=-1.5,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -12.899 -6.227 2.672 1.00 0.00 N ATOM 54 CA LEU A 4 -12.251 -5.403 3.685 1.00 0.00 C ATOM 55 C LEU A 4 -12.815 -5.709 5.069 1.00 0.00 C ATOM 56 O LEU A 4 -13.919 -5.285 5.409 1.00 0.00 O ATOM 57 CB LEU A 4 -12.428 -3.915 3.364 1.00 0.00 C ATOM 58 CG LEU A 4 -11.988 -2.952 4.470 1.00 0.00 C ATOM 59 CD1 LEU A 4 -10.563 -3.254 4.915 1.00 0.00 C ATOM 60 CD2 LEU A 4 -12.108 -1.510 3.997 1.00 0.00 C ATOM 0 HA LEU A 4 -11.187 -5.638 3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.865 -3.686 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.479 -3.731 3.141 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.647 -3.091 5.327 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.272 -2.557 5.701 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.509 -4.274 5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.887 -3.147 4.067 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.792 -0.838 4.795 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.474 -1.360 3.123 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.144 -1.298 3.734 1.00 0.00 H new ATOM 72 N ASP A 5 -12.046 -6.445 5.861 1.00 0.00 N ATOM 73 CA ASP A 5 -12.463 -6.809 7.209 1.00 0.00 C ATOM 74 C ASP A 5 -12.164 -5.678 8.191 1.00 0.00 C ATOM 75 O ASP A 5 -11.455 -4.729 7.856 1.00 0.00 O ATOM 76 CB ASP A 5 -11.756 -8.092 7.655 1.00 0.00 C ATOM 77 CG ASP A 5 -12.664 -9.304 7.588 1.00 0.00 C ATOM 78 OD1 ASP A 5 -13.566 -9.324 6.724 1.00 0.00 O ATOM 79 OD2 ASP A 5 -12.472 -10.235 8.399 1.00 0.00 O ATOM 0 H ASP A 5 -11.129 -6.802 5.593 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.539 -6.983 7.199 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.883 -8.260 7.025 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.394 -7.968 8.676 1.00 0.00 H new ATOM 84 N PRO A 6 -12.701 -5.763 9.420 1.00 0.00 N ATOM 85 CA PRO A 6 -12.484 -4.738 10.447 1.00 0.00 C ATOM 86 C PRO A 6 -11.057 -4.754 10.990 1.00 0.00 C ATOM 87 O PRO A 6 -10.840 -4.926 12.190 1.00 0.00 O ATOM 88 CB PRO A 6 -13.480 -5.120 11.544 1.00 0.00 C ATOM 89 CG PRO A 6 -13.679 -6.586 11.380 1.00 0.00 C ATOM 90 CD PRO A 6 -13.560 -6.860 9.906 1.00 0.00 C ATOM 0 HA PRO A 6 -12.627 -3.731 10.056 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.090 -4.882 12.533 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.419 -4.578 11.432 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -12.932 -7.146 11.942 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.656 -6.891 11.756 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -13.113 -7.835 9.714 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -14.534 -6.854 9.417 1.00 0.00 H new ATOM 98 N VAL A 7 -10.089 -4.571 10.097 1.00 0.00 N ATOM 99 CA VAL A 7 -8.681 -4.561 10.476 1.00 0.00 C ATOM 100 C VAL A 7 -7.793 -4.401 9.247 1.00 0.00 C ATOM 101 O VAL A 7 -6.848 -3.612 9.250 1.00 0.00 O ATOM 102 CB VAL A 7 -8.284 -5.852 11.222 1.00 0.00 C ATOM 103 CG1 VAL A 7 -8.516 -7.072 10.345 1.00 0.00 C ATOM 104 CG2 VAL A 7 -6.834 -5.782 11.680 1.00 0.00 C ATOM 0 H VAL A 7 -10.256 -4.427 9.101 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.536 -3.713 11.145 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.915 -5.945 12.106 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.230 -7.972 10.890 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.571 -7.131 10.075 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.914 -6.989 9.440 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.573 -6.702 12.204 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.184 -5.661 10.813 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.705 -4.933 12.351 1.00 0.00 H new ATOM 114 N GLN A 8 -8.107 -5.150 8.194 1.00 0.00 N ATOM 115 CA GLN A 8 -7.340 -5.087 6.955 1.00 0.00 C ATOM 116 C GLN A 8 -7.269 -3.654 6.436 1.00 0.00 C ATOM 117 O GLN A 8 -6.308 -3.273 5.768 1.00 0.00 O ATOM 118 CB GLN A 8 -7.967 -5.995 5.896 1.00 0.00 C ATOM 119 CG GLN A 8 -7.195 -6.025 4.587 1.00 0.00 C ATOM 120 CD GLN A 8 -8.105 -6.026 3.374 1.00 0.00 C ATOM 121 OE1 GLN A 8 -9.167 -6.821 3.432 1.00 0.00 O flip ATOM 122 NE2 GLN A 8 -7.856 -5.321 2.396 1.00 0.00 N flip ATOM 0 H GLN A 8 -8.887 -5.807 8.174 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.327 -5.431 7.164 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -8.034 -7.008 6.292 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.986 -5.661 5.700 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.533 -5.160 4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.562 -6.912 4.563 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.028 -4.725 2.394 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.477 -5.333 1.587 1.00 0.00 H new ATOM 131 N LYS A 9 -8.291 -2.864 6.752 1.00 0.00 N ATOM 132 CA LYS A 9 -8.340 -1.472 6.320 1.00 0.00 C ATOM 133 C LYS A 9 -7.137 -0.701 6.849 1.00 0.00 C ATOM 134 O LYS A 9 -6.538 0.102 6.132 1.00 0.00 O ATOM 135 CB LYS A 9 -9.635 -0.807 6.795 1.00 0.00 C ATOM 136 CG LYS A 9 -10.001 -1.137 8.234 1.00 0.00 C ATOM 137 CD LYS A 9 -10.066 0.114 9.097 1.00 0.00 C ATOM 138 CE LYS A 9 -9.935 -0.221 10.574 1.00 0.00 C ATOM 139 NZ LYS A 9 -10.018 0.995 11.429 1.00 0.00 N ATOM 0 H LYS A 9 -9.094 -3.164 7.304 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.314 -1.456 5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.536 0.274 6.694 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.452 -1.115 6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.965 -1.646 8.257 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.266 -1.827 8.648 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.270 0.800 8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.010 0.629 8.922 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.722 -0.919 10.859 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.984 -0.724 10.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.924 0.724 12.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.252 1.651 11.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.936 1.461 11.281 1.00 0.00 H new ATOM 153 N LEU A 10 -6.783 -0.953 8.106 1.00 0.00 N ATOM 154 CA LEU A 10 -5.645 -0.286 8.727 1.00 0.00 C ATOM 155 C LEU A 10 -4.372 -0.534 7.922 1.00 0.00 C ATOM 156 O LEU A 10 -3.449 0.280 7.931 1.00 0.00 O ATOM 157 CB LEU A 10 -5.467 -0.771 10.171 1.00 0.00 C ATOM 158 CG LEU A 10 -4.742 -2.111 10.330 1.00 0.00 C ATOM 159 CD1 LEU A 10 -3.261 -1.888 10.592 1.00 0.00 C ATOM 160 CD2 LEU A 10 -5.367 -2.926 11.452 1.00 0.00 C ATOM 0 H LEU A 10 -7.268 -1.614 8.713 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.839 0.786 8.740 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.917 -0.011 10.726 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.451 -0.853 10.633 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.846 -2.671 9.401 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.762 -2.851 10.702 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.821 -1.345 9.755 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.137 -1.308 11.506 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.839 -3.875 11.550 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.295 -2.372 12.388 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.415 -3.116 11.223 1.00 0.00 H new ATOM 172 N PHE A 11 -4.335 -1.667 7.226 1.00 0.00 N ATOM 173 CA PHE A 11 -3.184 -2.030 6.411 1.00 0.00 C ATOM 174 C PHE A 11 -3.017 -1.065 5.250 1.00 0.00 C ATOM 175 O PHE A 11 -1.975 -0.428 5.109 1.00 0.00 O ATOM 176 CB PHE A 11 -3.337 -3.461 5.890 1.00 0.00 C ATOM 177 CG PHE A 11 -2.049 -4.229 5.853 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.886 -3.631 5.403 1.00 0.00 C ATOM 179 CD2 PHE A 11 -2.004 -5.550 6.268 1.00 0.00 C ATOM 180 CE1 PHE A 11 0.303 -4.334 5.366 1.00 0.00 C ATOM 181 CE2 PHE A 11 -0.819 -6.260 6.234 1.00 0.00 C ATOM 182 CZ PHE A 11 0.336 -5.651 5.782 1.00 0.00 C ATOM 0 H PHE A 11 -5.092 -2.350 7.212 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.292 -1.972 7.034 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.050 -3.994 6.520 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.760 -3.430 4.886 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.907 -2.602 5.076 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.905 -6.030 6.622 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.204 -3.855 5.013 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.796 -7.289 6.560 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.263 -6.204 5.754 1.00 0.00 H new ATOM 192 N VAL A 12 -4.051 -0.948 4.424 1.00 0.00 N ATOM 193 CA VAL A 12 -4.007 -0.040 3.286 1.00 0.00 C ATOM 194 C VAL A 12 -3.649 1.369 3.747 1.00 0.00 C ATOM 195 O VAL A 12 -3.103 2.165 2.984 1.00 0.00 O ATOM 196 CB VAL A 12 -5.352 -0.011 2.538 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.288 0.931 1.344 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.748 -1.412 2.099 1.00 0.00 C ATOM 0 H VAL A 12 -4.924 -1.467 4.521 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.241 -0.405 2.602 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.115 0.363 3.221 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.250 0.935 0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.056 1.939 1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.512 0.595 0.657 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.701 -1.372 1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.983 -1.815 1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.844 -2.054 2.975 1.00 0.00 H new ATOM 208 N ASP A 13 -3.946 1.660 5.010 1.00 0.00 N ATOM 209 CA ASP A 13 -3.642 2.960 5.585 1.00 0.00 C ATOM 210 C ASP A 13 -2.282 2.938 6.279 1.00 0.00 C ATOM 211 O ASP A 13 -1.941 3.861 7.019 1.00 0.00 O ATOM 212 CB ASP A 13 -4.731 3.373 6.577 1.00 0.00 C ATOM 213 CG ASP A 13 -4.698 4.856 6.888 1.00 0.00 C ATOM 214 OD1 ASP A 13 -4.880 5.663 5.952 1.00 0.00 O ATOM 215 OD2 ASP A 13 -4.489 5.212 8.067 1.00 0.00 O ATOM 0 H ASP A 13 -4.398 1.010 5.653 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.607 3.690 4.776 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.708 3.112 6.170 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.610 2.808 7.501 1.00 0.00 H new ATOM 220 N LYS A 14 -1.498 1.890 6.022 1.00 0.00 N ATOM 221 CA LYS A 14 -0.175 1.769 6.604 1.00 0.00 C ATOM 222 C LYS A 14 0.852 1.849 5.499 1.00 0.00 C ATOM 223 O LYS A 14 1.912 2.454 5.660 1.00 0.00 O ATOM 224 CB LYS A 14 -0.035 0.454 7.374 1.00 0.00 C ATOM 225 CG LYS A 14 0.810 0.574 8.632 1.00 0.00 C ATOM 226 CD LYS A 14 -0.056 0.704 9.875 1.00 0.00 C ATOM 227 CE LYS A 14 -0.435 2.151 10.141 1.00 0.00 C ATOM 228 NZ LYS A 14 -0.776 2.382 11.572 1.00 0.00 N ATOM 0 H LYS A 14 -1.763 1.116 5.413 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.017 2.582 7.312 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.027 0.094 7.646 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.408 -0.296 6.719 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.452 -0.302 8.725 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.464 1.442 8.551 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.960 0.106 9.754 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.479 0.303 10.736 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.392 2.801 9.855 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.286 2.424 9.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.029 3.381 11.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.582 1.781 11.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.044 2.146 12.167 1.00 0.00 H new ATOM 242 N ILE A 15 0.514 1.266 4.356 1.00 0.00 N ATOM 243 CA ILE A 15 1.405 1.319 3.217 1.00 0.00 C ATOM 244 C ILE A 15 1.353 2.713 2.593 1.00 0.00 C ATOM 245 O ILE A 15 2.243 3.117 1.849 1.00 0.00 O ATOM 246 CB ILE A 15 1.093 0.258 2.133 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.393 -0.131 2.138 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.982 -0.966 2.323 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.694 -1.398 2.910 1.00 0.00 C ATOM 0 H ILE A 15 -0.358 0.760 4.199 1.00 0.00 H new ATOM 0 HA ILE A 15 2.403 1.096 3.594 1.00 0.00 H new ATOM 0 HB ILE A 15 1.308 0.695 1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.971 0.689 2.565 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.729 -0.256 1.109 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.753 -1.705 1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.028 -0.672 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.801 -1.398 3.307 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.763 -1.605 2.866 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.145 -2.231 2.471 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.391 -1.271 3.949 1.00 0.00 H new ATOM 261 N ARG A 16 0.321 3.470 2.926 1.00 0.00 N ATOM 262 CA ARG A 16 0.211 4.821 2.419 1.00 0.00 C ATOM 263 C ARG A 16 0.868 5.781 3.401 1.00 0.00 C ATOM 264 O ARG A 16 0.796 6.999 3.238 1.00 0.00 O ATOM 265 CB ARG A 16 -1.253 5.202 2.186 1.00 0.00 C ATOM 266 CG ARG A 16 -1.627 5.303 0.716 1.00 0.00 C ATOM 267 CD ARG A 16 -2.951 4.613 0.427 1.00 0.00 C ATOM 268 NE ARG A 16 -4.078 5.540 0.494 1.00 0.00 N ATOM 269 CZ ARG A 16 -4.256 6.553 -0.351 1.00 0.00 C ATOM 270 NH1 ARG A 16 -3.384 6.772 -1.328 1.00 0.00 N ATOM 271 NH2 ARG A 16 -5.309 7.348 -0.220 1.00 0.00 N ATOM 0 H ARG A 16 -0.441 3.175 3.537 1.00 0.00 H new ATOM 0 HA ARG A 16 0.722 4.883 1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.893 4.462 2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.453 6.158 2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.692 6.352 0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.842 4.854 0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.914 4.158 -0.563 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.103 3.806 1.143 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.769 5.403 1.232 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.573 6.163 -1.434 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.525 7.550 -1.973 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.982 7.183 0.528 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.446 8.124 -0.867 1.00 0.00 H new ATOM 285 N GLU A 17 1.512 5.217 4.427 1.00 0.00 N ATOM 286 CA GLU A 17 2.184 6.014 5.436 1.00 0.00 C ATOM 287 C GLU A 17 3.701 5.810 5.382 1.00 0.00 C ATOM 288 O GLU A 17 4.467 6.662 5.830 1.00 0.00 O ATOM 289 CB GLU A 17 1.629 5.664 6.821 1.00 0.00 C ATOM 290 CG GLU A 17 2.685 5.270 7.844 1.00 0.00 C ATOM 291 CD GLU A 17 2.117 5.119 9.242 1.00 0.00 C ATOM 292 OE1 GLU A 17 0.891 4.914 9.365 1.00 0.00 O ATOM 293 OE2 GLU A 17 2.897 5.207 10.213 1.00 0.00 O ATOM 0 H GLU A 17 1.577 4.210 4.574 1.00 0.00 H new ATOM 0 HA GLU A 17 1.993 7.068 5.236 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.073 6.521 7.203 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.918 4.844 6.717 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.147 4.330 7.540 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.473 6.023 7.856 1.00 0.00 H new ATOM 300 N TYR A 18 4.121 4.691 4.815 1.00 0.00 N ATOM 301 CA TYR A 18 5.538 4.386 4.680 1.00 0.00 C ATOM 302 C TYR A 18 6.012 4.721 3.266 1.00 0.00 C ATOM 303 O TYR A 18 7.177 5.059 3.057 1.00 0.00 O ATOM 304 CB TYR A 18 5.792 2.903 4.985 1.00 0.00 C ATOM 305 CG TYR A 18 5.556 2.033 3.787 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.352 2.112 3.140 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.519 1.169 3.289 1.00 0.00 C ATOM 308 CE1 TYR A 18 4.082 1.369 2.033 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.265 0.407 2.163 1.00 0.00 C ATOM 310 CZ TYR A 18 5.039 0.511 1.535 1.00 0.00 C ATOM 311 OH TYR A 18 4.773 -0.242 0.414 1.00 0.00 O ATOM 0 H TYR A 18 3.499 3.975 4.439 1.00 0.00 H new ATOM 0 HA TYR A 18 6.098 4.991 5.393 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.818 2.775 5.329 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.141 2.584 5.798 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.595 2.783 3.519 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.475 1.090 3.784 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.121 1.451 1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.019 -0.264 1.778 1.00 0.00 H new ATOM 0 HH TYR A 18 5.554 -0.792 0.196 1.00 0.00 H new ATOM 321 N ARG A 19 5.095 4.640 2.298 1.00 0.00 N ATOM 322 CA ARG A 19 5.424 4.952 0.915 1.00 0.00 C ATOM 323 C ARG A 19 5.342 6.453 0.713 1.00 0.00 C ATOM 324 O ARG A 19 6.059 7.031 -0.103 1.00 0.00 O ATOM 325 CB ARG A 19 4.471 4.234 -0.043 1.00 0.00 C ATOM 326 CG ARG A 19 5.137 3.771 -1.329 1.00 0.00 C ATOM 327 CD ARG A 19 4.642 2.397 -1.751 1.00 0.00 C ATOM 328 NE ARG A 19 5.691 1.611 -2.395 1.00 0.00 N ATOM 329 CZ ARG A 19 6.793 1.194 -1.775 1.00 0.00 C ATOM 330 NH1 ARG A 19 6.993 1.486 -0.496 1.00 0.00 N ATOM 331 NH2 ARG A 19 7.697 0.484 -2.435 1.00 0.00 N ATOM 0 H ARG A 19 4.126 4.362 2.451 1.00 0.00 H new ATOM 0 HA ARG A 19 6.436 4.609 0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.041 3.371 0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.646 4.902 -0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.937 4.490 -2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.218 3.742 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.272 1.861 -0.877 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.801 2.509 -2.436 1.00 0.00 H new ATOM 0 HE ARG A 19 5.572 1.367 -3.378 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.301 2.032 0.017 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.839 1.164 -0.026 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.549 0.257 -3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.541 0.165 -1.960 1.00 0.00 H new ATOM 345 N THR A 20 4.469 7.074 1.494 1.00 0.00 N ATOM 346 CA THR A 20 4.280 8.513 1.453 1.00 0.00 C ATOM 347 C THR A 20 5.587 9.220 1.796 1.00 0.00 C ATOM 348 O THR A 20 5.913 10.260 1.222 1.00 0.00 O ATOM 349 CB THR A 20 3.200 8.900 2.458 1.00 0.00 C ATOM 350 OG1 THR A 20 3.310 10.261 2.837 1.00 0.00 O ATOM 351 CG2 THR A 20 3.264 8.061 3.703 1.00 0.00 C ATOM 0 H THR A 20 3.875 6.595 2.171 1.00 0.00 H new ATOM 0 HA THR A 20 3.973 8.814 0.451 1.00 0.00 H new ATOM 0 HB THR A 20 2.248 8.729 1.956 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.604 10.480 3.480 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.477 8.370 4.391 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.126 7.012 3.442 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.235 8.191 4.180 1.00 0.00 H new ATOM 359 N LYS A 21 6.334 8.644 2.739 1.00 0.00 N ATOM 360 CA LYS A 21 7.607 9.218 3.159 1.00 0.00 C ATOM 361 C LYS A 21 8.635 9.139 2.035 1.00 0.00 C ATOM 362 O LYS A 21 9.404 10.075 1.816 1.00 0.00 O ATOM 363 CB LYS A 21 8.133 8.492 4.399 1.00 0.00 C ATOM 364 CG LYS A 21 7.715 9.143 5.707 1.00 0.00 C ATOM 365 CD LYS A 21 6.419 8.549 6.235 1.00 0.00 C ATOM 366 CE LYS A 21 5.852 9.378 7.377 1.00 0.00 C ATOM 367 NZ LYS A 21 5.212 8.526 8.417 1.00 0.00 N ATOM 0 H LYS A 21 6.078 7.783 3.223 1.00 0.00 H new ATOM 0 HA LYS A 21 7.442 10.267 3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.777 7.462 4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.221 8.454 4.353 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.504 9.014 6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.591 10.216 5.558 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.688 8.491 5.428 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.597 7.530 6.577 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.650 9.966 7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.120 10.084 6.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.838 9.129 9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.434 7.984 7.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.917 7.870 8.810 1.00 0.00 H new ATOM 381 N ARG A 22 8.642 8.016 1.324 1.00 0.00 N ATOM 382 CA ARG A 22 9.574 7.814 0.221 1.00 0.00 C ATOM 383 C ARG A 22 9.292 8.791 -0.917 1.00 0.00 C ATOM 384 O ARG A 22 10.191 9.147 -1.678 1.00 0.00 O ATOM 385 CB ARG A 22 9.485 6.376 -0.292 1.00 0.00 C ATOM 386 CG ARG A 22 10.372 5.403 0.468 1.00 0.00 C ATOM 387 CD ARG A 22 10.372 4.028 -0.180 1.00 0.00 C ATOM 388 NE ARG A 22 11.498 3.211 0.270 1.00 0.00 N ATOM 389 CZ ARG A 22 11.603 1.904 0.042 1.00 0.00 C ATOM 390 NH1 ARG A 22 10.654 1.262 -0.629 1.00 0.00 N ATOM 391 NH2 ARG A 22 12.659 1.237 0.486 1.00 0.00 N ATOM 0 H ARG A 22 8.012 7.232 1.492 1.00 0.00 H new ATOM 0 HA ARG A 22 10.582 7.999 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.450 6.039 -0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.760 6.358 -1.347 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.391 5.789 0.504 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.025 5.321 1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.438 3.517 0.053 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.414 4.138 -1.264 1.00 0.00 H new ATOM 0 HE ARG A 22 12.247 3.670 0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.839 1.771 -0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.740 0.260 -0.801 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.391 1.725 1.002 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.740 0.235 0.311 1.00 0.00 H new ATOM 405 N GLN A 23 8.038 9.220 -1.029 1.00 0.00 N ATOM 406 CA GLN A 23 7.639 10.154 -2.075 1.00 0.00 C ATOM 407 C GLN A 23 8.467 11.435 -2.009 1.00 0.00 C ATOM 408 O GLN A 23 9.257 11.719 -2.908 1.00 0.00 O ATOM 409 CB GLN A 23 6.149 10.486 -1.950 1.00 0.00 C ATOM 410 CG GLN A 23 5.372 10.297 -3.243 1.00 0.00 C ATOM 411 CD GLN A 23 5.580 8.926 -3.855 1.00 0.00 C ATOM 412 OE1 GLN A 23 5.729 8.792 -5.070 1.00 0.00 O ATOM 413 NE2 GLN A 23 5.589 7.897 -3.015 1.00 0.00 N ATOM 0 H GLN A 23 7.281 8.935 -0.408 1.00 0.00 H new ATOM 0 HA GLN A 23 7.819 9.679 -3.039 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.709 9.857 -1.176 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.042 11.519 -1.620 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.310 10.446 -3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.676 11.060 -3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.462 8.054 -2.015 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.723 6.950 -3.370 1.00 0.00 H new ATOM 422 N THR A 24 8.277 12.201 -0.937 1.00 0.00 N ATOM 423 CA THR A 24 9.000 13.456 -0.739 1.00 0.00 C ATOM 424 C THR A 24 8.865 14.374 -1.955 1.00 0.00 C ATOM 425 O THR A 24 7.982 15.232 -1.998 1.00 0.00 O ATOM 426 CB THR A 24 10.477 13.184 -0.434 1.00 0.00 C ATOM 427 OG1 THR A 24 11.111 12.540 -1.527 1.00 0.00 O ATOM 428 CG2 THR A 24 10.685 12.323 0.794 1.00 0.00 C ATOM 0 H THR A 24 7.624 11.973 -0.187 1.00 0.00 H new ATOM 0 HA THR A 24 8.555 13.965 0.116 1.00 0.00 H new ATOM 0 HB THR A 24 10.917 14.164 -0.250 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.053 12.378 -1.310 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.752 12.169 0.954 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.256 12.820 1.664 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.197 11.359 0.650 1.00 0.00 H new ATOM 436 N SER A 25 9.740 14.194 -2.941 1.00 0.00 N ATOM 437 CA SER A 25 9.709 15.010 -4.149 1.00 0.00 C ATOM 438 C SER A 25 10.619 14.426 -5.225 1.00 0.00 C ATOM 439 O SER A 25 11.286 15.161 -5.954 1.00 0.00 O ATOM 440 CB SER A 25 10.131 16.446 -3.830 1.00 0.00 C ATOM 441 OG SER A 25 9.085 17.155 -3.188 1.00 0.00 O ATOM 0 H SER A 25 10.478 13.490 -2.926 1.00 0.00 H new ATOM 0 HA SER A 25 8.687 15.015 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 25 11.013 16.435 -3.190 1.00 0.00 H new ATOM 0 HB3 SER A 25 10.411 16.959 -4.750 1.00 0.00 H new ATOM 0 HG SER A 25 8.351 16.539 -2.981 1.00 0.00 H new ATOM 447 N GLY A 26 10.641 13.101 -5.319 1.00 0.00 N ATOM 448 CA GLY A 26 11.472 12.441 -6.308 1.00 0.00 C ATOM 449 C GLY A 26 11.552 10.943 -6.093 1.00 0.00 C ATOM 450 O GLY A 26 12.254 10.474 -5.197 1.00 0.00 O ATOM 0 H GLY A 26 10.098 12.472 -4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.075 12.641 -7.303 1.00 0.00 H new ATOM 0 HA3 GLY A 26 12.476 12.864 -6.274 1.00 0.00 H new ATOM 454 N GLY A 27 10.832 10.189 -6.917 1.00 0.00 N ATOM 455 CA GLY A 27 10.838 8.743 -6.796 1.00 0.00 C ATOM 456 C GLY A 27 10.360 8.053 -8.060 1.00 0.00 C ATOM 457 O GLY A 27 10.527 8.582 -9.159 1.00 0.00 O ATOM 0 H GLY A 27 10.244 10.554 -7.667 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.847 8.405 -6.561 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.201 8.449 -5.962 1.00 0.00 H new ATOM 461 N PRO A 28 9.755 6.859 -7.935 1.00 0.00 N ATOM 462 CA PRO A 28 9.253 6.103 -9.087 1.00 0.00 C ATOM 463 C PRO A 28 8.026 6.754 -9.716 1.00 0.00 C ATOM 464 O PRO A 28 7.377 7.594 -9.095 1.00 0.00 O ATOM 465 CB PRO A 28 8.890 4.743 -8.489 1.00 0.00 C ATOM 466 CG PRO A 28 8.598 5.027 -7.056 1.00 0.00 C ATOM 467 CD PRO A 28 9.514 6.153 -6.662 1.00 0.00 C ATOM 0 HA PRO A 28 9.988 6.047 -9.890 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.026 4.308 -8.991 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.710 4.033 -8.593 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.554 5.307 -6.919 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.775 4.146 -6.439 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.052 6.806 -5.921 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.442 5.782 -6.226 1.00 0.00 H new ATOM 475 N VAL A 29 7.722 6.353 -10.951 1.00 0.00 N ATOM 476 CA VAL A 29 6.574 6.881 -11.693 1.00 0.00 C ATOM 477 C VAL A 29 6.558 8.406 -11.716 1.00 0.00 C ATOM 478 O VAL A 29 7.203 9.060 -10.897 1.00 0.00 O ATOM 479 CB VAL A 29 5.232 6.356 -11.126 1.00 0.00 C ATOM 480 CG1 VAL A 29 4.958 6.910 -9.735 1.00 0.00 C ATOM 481 CG2 VAL A 29 4.086 6.691 -12.069 1.00 0.00 C ATOM 0 H VAL A 29 8.261 5.656 -11.464 1.00 0.00 H new ATOM 0 HA VAL A 29 6.686 6.522 -12.716 1.00 0.00 H new ATOM 0 HB VAL A 29 5.310 5.272 -11.041 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.008 6.520 -9.369 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.759 6.609 -9.059 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.911 7.998 -9.780 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.151 6.314 -11.654 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.019 7.772 -12.191 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.265 6.227 -13.039 1.00 0.00 H new ATOM 491 N ASP A 30 5.811 8.972 -12.664 1.00 0.00 N ATOM 492 CA ASP A 30 5.705 10.422 -12.789 1.00 0.00 C ATOM 493 C ASP A 30 5.442 11.054 -11.427 1.00 0.00 C ATOM 494 O ASP A 30 5.845 12.187 -11.165 1.00 0.00 O ATOM 495 CB ASP A 30 4.586 10.792 -13.764 1.00 0.00 C ATOM 496 CG ASP A 30 4.711 10.069 -15.090 1.00 0.00 C ATOM 497 OD1 ASP A 30 5.855 9.809 -15.519 1.00 0.00 O ATOM 498 OD2 ASP A 30 3.665 9.763 -15.700 1.00 0.00 O ATOM 0 H ASP A 30 5.272 8.448 -13.354 1.00 0.00 H new ATOM 0 HA ASP A 30 6.649 10.805 -13.177 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.622 10.554 -13.313 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.600 11.868 -13.937 1.00 0.00 H new ATOM 503 N ALA A 31 4.773 10.301 -10.558 1.00 0.00 N ATOM 504 CA ALA A 31 4.464 10.770 -9.217 1.00 0.00 C ATOM 505 C ALA A 31 3.684 12.078 -9.256 1.00 0.00 C ATOM 506 O ALA A 31 3.884 12.959 -8.420 1.00 0.00 O ATOM 507 CB ALA A 31 5.749 10.931 -8.421 1.00 0.00 C ATOM 0 H ALA A 31 4.435 9.361 -10.763 1.00 0.00 H new ATOM 0 HA ALA A 31 3.833 10.028 -8.727 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.513 11.283 -7.417 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.261 9.971 -8.358 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.396 11.655 -8.916 1.00 0.00 H new ATOM 513 N GLY A 32 2.790 12.195 -10.233 1.00 0.00 N ATOM 514 CA GLY A 32 1.988 13.395 -10.363 1.00 0.00 C ATOM 515 C GLY A 32 1.089 13.616 -9.162 1.00 0.00 C ATOM 516 O GLY A 32 1.368 13.109 -8.076 1.00 0.00 O ATOM 0 H GLY A 32 2.608 11.479 -10.936 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.644 14.257 -10.487 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.378 13.326 -11.264 1.00 0.00 H new ATOM 520 N PRO A 33 -0.005 14.378 -9.324 1.00 0.00 N ATOM 521 CA PRO A 33 -0.936 14.657 -8.233 1.00 0.00 C ATOM 522 C PRO A 33 -1.909 13.513 -7.977 1.00 0.00 C ATOM 523 O PRO A 33 -2.638 13.522 -6.985 1.00 0.00 O ATOM 524 CB PRO A 33 -1.678 15.895 -8.728 1.00 0.00 C ATOM 525 CG PRO A 33 -1.689 15.754 -10.212 1.00 0.00 C ATOM 526 CD PRO A 33 -0.417 15.031 -10.582 1.00 0.00 C ATOM 0 HA PRO A 33 -0.422 14.794 -7.282 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -2.690 15.939 -8.326 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -1.173 16.810 -8.420 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.564 15.194 -10.542 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.735 16.730 -10.694 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.587 14.302 -11.374 1.00 0.00 H new ATOM 0 HD3 PRO A 33 0.345 15.722 -10.943 1.00 0.00 H new ATOM 534 N GLU A 34 -1.918 12.524 -8.865 1.00 0.00 N ATOM 535 CA GLU A 34 -2.805 11.382 -8.704 1.00 0.00 C ATOM 536 C GLU A 34 -2.095 10.087 -9.064 1.00 0.00 C ATOM 537 O GLU A 34 -2.710 9.128 -9.532 1.00 0.00 O ATOM 538 CB GLU A 34 -4.067 11.552 -9.550 1.00 0.00 C ATOM 539 CG GLU A 34 -3.786 11.956 -10.988 1.00 0.00 C ATOM 540 CD GLU A 34 -4.763 12.994 -11.504 1.00 0.00 C ATOM 541 OE1 GLU A 34 -4.660 14.166 -11.087 1.00 0.00 O ATOM 542 OE2 GLU A 34 -5.632 12.634 -12.326 1.00 0.00 O ATOM 0 H GLU A 34 -1.326 12.491 -9.695 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.097 11.331 -7.655 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.625 10.616 -9.547 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.705 12.305 -9.088 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.772 12.350 -11.059 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.830 11.073 -11.625 1.00 0.00 H new ATOM 549 N TYR A 35 -0.798 10.064 -8.805 1.00 0.00 N ATOM 550 CA TYR A 35 0.029 8.893 -9.051 1.00 0.00 C ATOM 551 C TYR A 35 -0.347 7.767 -8.088 1.00 0.00 C ATOM 552 O TYR A 35 0.196 6.673 -8.176 1.00 0.00 O ATOM 553 CB TYR A 35 1.488 9.255 -8.815 1.00 0.00 C ATOM 554 CG TYR A 35 1.776 9.300 -7.343 1.00 0.00 C ATOM 555 CD1 TYR A 35 1.336 10.363 -6.573 1.00 0.00 C ATOM 556 CD2 TYR A 35 2.412 8.246 -6.714 1.00 0.00 C ATOM 557 CE1 TYR A 35 1.528 10.381 -5.213 1.00 0.00 C ATOM 558 CE2 TYR A 35 2.620 8.254 -5.355 1.00 0.00 C ATOM 559 CZ TYR A 35 2.174 9.324 -4.602 1.00 0.00 C ATOM 560 OH TYR A 35 2.371 9.336 -3.240 1.00 0.00 O ATOM 0 H TYR A 35 -0.288 10.858 -8.418 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.126 8.563 -10.078 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.135 8.523 -9.298 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.708 10.222 -9.266 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.833 11.192 -7.049 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.751 7.404 -7.299 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.176 11.216 -4.625 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.129 7.429 -4.879 1.00 0.00 H new ATOM 0 HH TYR A 35 1.504 9.381 -2.785 1.00 0.00 H new ATOM 570 N GLN A 36 -1.255 8.054 -7.148 1.00 0.00 N ATOM 571 CA GLN A 36 -1.683 7.071 -6.151 1.00 0.00 C ATOM 572 C GLN A 36 -1.852 5.693 -6.776 1.00 0.00 C ATOM 573 O GLN A 36 -1.667 4.670 -6.117 1.00 0.00 O ATOM 574 CB GLN A 36 -2.996 7.512 -5.501 1.00 0.00 C ATOM 575 CG GLN A 36 -2.822 8.610 -4.465 1.00 0.00 C ATOM 576 CD GLN A 36 -2.932 9.999 -5.064 1.00 0.00 C ATOM 577 OE1 GLN A 36 -4.028 10.543 -5.202 1.00 0.00 O ATOM 578 NE2 GLN A 36 -1.794 10.580 -5.424 1.00 0.00 N ATOM 0 H GLN A 36 -1.708 8.963 -7.059 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.908 7.008 -5.387 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.677 7.861 -6.277 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.466 6.649 -5.029 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.576 8.493 -3.687 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.849 8.501 -3.985 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.908 10.092 -5.291 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.806 11.514 -5.833 1.00 0.00 H new ATOM 587 N GLN A 37 -2.195 5.681 -8.055 1.00 0.00 N ATOM 588 CA GLN A 37 -2.379 4.432 -8.782 1.00 0.00 C ATOM 589 C GLN A 37 -1.064 3.662 -8.878 1.00 0.00 C ATOM 590 O GLN A 37 -1.060 2.447 -9.076 1.00 0.00 O ATOM 591 CB GLN A 37 -2.931 4.705 -10.183 1.00 0.00 C ATOM 592 CG GLN A 37 -3.921 3.655 -10.662 1.00 0.00 C ATOM 593 CD GLN A 37 -5.245 3.724 -9.927 1.00 0.00 C ATOM 594 OE1 GLN A 37 -5.652 2.769 -9.265 1.00 0.00 O ATOM 595 NE2 GLN A 37 -5.926 4.858 -10.040 1.00 0.00 N ATOM 0 H GLN A 37 -2.352 6.521 -8.612 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.097 3.823 -8.233 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.417 5.681 -10.189 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.101 4.758 -10.888 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.095 3.786 -11.730 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.487 2.664 -10.529 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.551 5.624 -10.599 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.824 4.963 -9.568 1.00 0.00 H new ATOM 604 N ASP A 38 0.052 4.372 -8.723 1.00 0.00 N ATOM 605 CA ASP A 38 1.365 3.749 -8.777 1.00 0.00 C ATOM 606 C ASP A 38 1.821 3.360 -7.374 1.00 0.00 C ATOM 607 O ASP A 38 2.660 2.476 -7.202 1.00 0.00 O ATOM 608 CB ASP A 38 2.377 4.700 -9.419 1.00 0.00 C ATOM 609 CG ASP A 38 3.226 4.013 -10.471 1.00 0.00 C ATOM 610 OD1 ASP A 38 2.801 3.975 -11.645 1.00 0.00 O ATOM 611 OD2 ASP A 38 4.314 3.510 -10.120 1.00 0.00 O ATOM 0 H ASP A 38 0.069 5.379 -8.559 1.00 0.00 H new ATOM 0 HA ASP A 38 1.300 2.847 -9.386 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.848 5.538 -9.873 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.025 5.113 -8.646 1.00 0.00 H new ATOM 616 N LEU A 39 1.250 4.027 -6.375 1.00 0.00 N ATOM 617 CA LEU A 39 1.579 3.759 -4.983 1.00 0.00 C ATOM 618 C LEU A 39 0.735 2.609 -4.447 1.00 0.00 C ATOM 619 O LEU A 39 1.181 1.847 -3.590 1.00 0.00 O ATOM 620 CB LEU A 39 1.348 5.014 -4.139 1.00 0.00 C ATOM 621 CG LEU A 39 2.262 5.160 -2.923 1.00 0.00 C ATOM 622 CD1 LEU A 39 2.486 6.631 -2.603 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.672 4.431 -1.723 1.00 0.00 C ATOM 0 H LEU A 39 0.554 4.761 -6.507 1.00 0.00 H new ATOM 0 HA LEU A 39 2.630 3.477 -4.923 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.476 5.889 -4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.313 5.017 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 39 3.226 4.709 -3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.139 6.719 -1.735 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.951 7.123 -3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.529 7.106 -2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.335 4.545 -0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.696 4.853 -1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.562 3.372 -1.958 1.00 0.00 H new ATOM 635 N ASP A 40 -0.483 2.484 -4.965 1.00 0.00 N ATOM 636 CA ASP A 40 -1.381 1.419 -4.541 1.00 0.00 C ATOM 637 C ASP A 40 -1.000 0.109 -5.216 1.00 0.00 C ATOM 638 O ASP A 40 -1.179 -0.971 -4.652 1.00 0.00 O ATOM 639 CB ASP A 40 -2.832 1.778 -4.870 1.00 0.00 C ATOM 640 CG ASP A 40 -3.813 1.191 -3.875 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.888 1.706 -2.740 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.507 0.215 -4.231 1.00 0.00 O ATOM 0 H ASP A 40 -0.868 3.105 -5.676 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.289 1.299 -3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.940 2.862 -4.886 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.074 1.419 -5.870 1.00 0.00 H new ATOM 647 N ARG A 41 -0.462 0.215 -6.426 1.00 0.00 N ATOM 648 CA ARG A 41 -0.041 -0.954 -7.182 1.00 0.00 C ATOM 649 C ARG A 41 1.173 -1.601 -6.523 1.00 0.00 C ATOM 650 O ARG A 41 1.339 -2.820 -6.567 1.00 0.00 O ATOM 651 CB ARG A 41 0.285 -0.557 -8.624 1.00 0.00 C ATOM 652 CG ARG A 41 0.838 -1.693 -9.471 1.00 0.00 C ATOM 653 CD ARG A 41 1.935 -1.205 -10.404 1.00 0.00 C ATOM 654 NE ARG A 41 3.042 -2.153 -10.491 1.00 0.00 N ATOM 655 CZ ARG A 41 4.241 -1.849 -10.983 1.00 0.00 C ATOM 656 NH1 ARG A 41 4.491 -0.626 -11.433 1.00 0.00 N ATOM 657 NH2 ARG A 41 5.194 -2.771 -11.025 1.00 0.00 N ATOM 0 H ARG A 41 -0.308 1.103 -6.904 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.856 -1.678 -7.193 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.619 -0.172 -9.097 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.009 0.258 -8.610 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.232 -2.475 -8.822 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.033 -2.139 -10.055 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.519 -1.041 -11.398 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.308 -0.243 -10.053 1.00 0.00 H new ATOM 0 HE ARG A 41 2.888 -3.104 -10.155 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.762 0.087 -11.403 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.412 -0.399 -11.809 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.008 -3.713 -10.680 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.113 -2.538 -11.402 1.00 0.00 H new ATOM 671 N GLU A 42 2.015 -0.778 -5.905 1.00 0.00 N ATOM 672 CA GLU A 42 3.206 -1.276 -5.230 1.00 0.00 C ATOM 673 C GLU A 42 2.839 -1.886 -3.885 1.00 0.00 C ATOM 674 O GLU A 42 3.330 -2.955 -3.522 1.00 0.00 O ATOM 675 CB GLU A 42 4.224 -0.150 -5.038 1.00 0.00 C ATOM 676 CG GLU A 42 5.668 -0.622 -5.073 1.00 0.00 C ATOM 677 CD GLU A 42 6.598 0.393 -5.707 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.156 1.106 -6.632 1.00 0.00 O ATOM 679 OE2 GLU A 42 7.769 0.474 -5.280 1.00 0.00 O ATOM 0 H GLU A 42 1.894 0.234 -5.858 1.00 0.00 H new ATOM 0 HA GLU A 42 3.655 -2.049 -5.853 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.076 0.598 -5.817 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.034 0.341 -4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.003 -0.831 -4.057 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.727 -1.559 -5.627 1.00 0.00 H new ATOM 686 N LEU A 43 1.959 -1.210 -3.155 1.00 0.00 N ATOM 687 CA LEU A 43 1.516 -1.702 -1.859 1.00 0.00 C ATOM 688 C LEU A 43 0.585 -2.893 -2.047 1.00 0.00 C ATOM 689 O LEU A 43 0.519 -3.786 -1.203 1.00 0.00 O ATOM 690 CB LEU A 43 0.817 -0.591 -1.066 1.00 0.00 C ATOM 691 CG LEU A 43 -0.612 -0.257 -1.502 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.598 -1.276 -0.948 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.983 1.148 -1.047 1.00 0.00 C ATOM 0 H LEU A 43 1.541 -0.324 -3.438 1.00 0.00 H new ATOM 0 HA LEU A 43 2.389 -2.023 -1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.798 -0.878 -0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.419 0.315 -1.138 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.660 -0.297 -2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.607 -1.019 -1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.341 -2.269 -1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.553 -1.271 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.001 1.376 -1.362 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.918 1.208 0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.296 1.868 -1.492 1.00 0.00 H new ATOM 705 N PHE A 44 -0.122 -2.902 -3.172 1.00 0.00 N ATOM 706 CA PHE A 44 -1.039 -3.985 -3.490 1.00 0.00 C ATOM 707 C PHE A 44 -0.265 -5.283 -3.703 1.00 0.00 C ATOM 708 O PHE A 44 -0.782 -6.373 -3.456 1.00 0.00 O ATOM 709 CB PHE A 44 -1.854 -3.627 -4.739 1.00 0.00 C ATOM 710 CG PHE A 44 -2.498 -4.804 -5.416 1.00 0.00 C ATOM 711 CD1 PHE A 44 -3.205 -5.743 -4.684 1.00 0.00 C ATOM 712 CD2 PHE A 44 -2.393 -4.967 -6.787 1.00 0.00 C ATOM 713 CE1 PHE A 44 -3.797 -6.825 -5.308 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.982 -6.046 -7.417 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.686 -6.977 -6.676 1.00 0.00 C ATOM 0 H PHE A 44 -0.076 -2.168 -3.879 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.726 -4.130 -2.657 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.630 -2.914 -4.460 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.201 -3.125 -5.453 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.295 -5.629 -3.614 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.844 -4.242 -7.370 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.346 -7.551 -4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.893 -6.162 -8.487 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.148 -7.821 -7.166 1.00 0.00 H new ATOM 725 N LYS A 45 0.980 -5.158 -4.157 1.00 0.00 N ATOM 726 CA LYS A 45 1.823 -6.322 -4.395 1.00 0.00 C ATOM 727 C LYS A 45 2.056 -7.092 -3.101 1.00 0.00 C ATOM 728 O LYS A 45 2.207 -8.314 -3.114 1.00 0.00 O ATOM 729 CB LYS A 45 3.163 -5.896 -4.997 1.00 0.00 C ATOM 730 CG LYS A 45 3.029 -5.165 -6.324 1.00 0.00 C ATOM 731 CD LYS A 45 4.097 -5.603 -7.312 1.00 0.00 C ATOM 732 CE LYS A 45 4.085 -4.740 -8.563 1.00 0.00 C ATOM 733 NZ LYS A 45 3.230 -5.325 -9.633 1.00 0.00 N ATOM 0 H LYS A 45 1.424 -4.264 -4.366 1.00 0.00 H new ATOM 0 HA LYS A 45 1.309 -6.975 -5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.682 -5.252 -4.288 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.785 -6.780 -5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.042 -5.354 -6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.105 -4.090 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.077 -5.546 -6.839 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.935 -6.645 -7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.722 -3.743 -8.313 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.103 -4.625 -8.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.500 -4.921 -10.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.360 -6.357 -9.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.232 -5.107 -9.438 1.00 0.00 H new ATOM 747 N LEU A 46 2.079 -6.372 -1.982 1.00 0.00 N ATOM 748 CA LEU A 46 2.288 -6.990 -0.680 1.00 0.00 C ATOM 749 C LEU A 46 1.200 -8.015 -0.396 1.00 0.00 C ATOM 750 O LEU A 46 1.486 -9.174 -0.095 1.00 0.00 O ATOM 751 CB LEU A 46 2.305 -5.926 0.419 1.00 0.00 C ATOM 752 CG LEU A 46 3.655 -5.241 0.637 1.00 0.00 C ATOM 753 CD1 LEU A 46 3.503 -4.045 1.564 1.00 0.00 C ATOM 754 CD2 LEU A 46 4.667 -6.228 1.200 1.00 0.00 C ATOM 0 H LEU A 46 1.955 -5.360 -1.953 1.00 0.00 H new ATOM 0 HA LEU A 46 3.252 -7.498 -0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.563 -5.165 0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.994 -6.388 1.356 1.00 0.00 H new ATOM 0 HG LEU A 46 4.020 -4.884 -0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.474 -3.570 1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.810 -3.328 1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.116 -4.378 2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.622 -5.724 1.349 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.307 -6.614 2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.798 -7.054 0.501 1.00 0.00 H new ATOM 766 N LYS A 47 -0.054 -7.582 -0.498 1.00 0.00 N ATOM 767 CA LYS A 47 -1.192 -8.463 -0.255 1.00 0.00 C ATOM 768 C LYS A 47 -1.036 -9.779 -1.013 1.00 0.00 C ATOM 769 O LYS A 47 -1.539 -10.817 -0.583 1.00 0.00 O ATOM 770 CB LYS A 47 -2.495 -7.772 -0.666 1.00 0.00 C ATOM 771 CG LYS A 47 -3.290 -7.227 0.509 1.00 0.00 C ATOM 772 CD LYS A 47 -2.477 -6.228 1.318 1.00 0.00 C ATOM 773 CE LYS A 47 -2.817 -4.796 0.937 1.00 0.00 C ATOM 774 NZ LYS A 47 -2.690 -4.566 -0.528 1.00 0.00 N ATOM 0 H LYS A 47 -0.307 -6.626 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.227 -8.684 0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.263 -6.954 -1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.115 -8.480 -1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.198 -6.747 0.144 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.601 -8.050 1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.667 -6.378 2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.414 -6.406 1.156 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.835 -4.568 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.157 -4.112 1.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.881 -3.566 -0.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.726 -4.807 -0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.374 -5.164 -1.034 1.00 0.00 H new ATOM 788 N GLN A 48 -0.332 -9.729 -2.140 1.00 0.00 N ATOM 789 CA GLN A 48 -0.107 -10.918 -2.953 1.00 0.00 C ATOM 790 C GLN A 48 0.984 -11.792 -2.342 1.00 0.00 C ATOM 791 O GLN A 48 0.906 -13.019 -2.386 1.00 0.00 O ATOM 792 CB GLN A 48 0.274 -10.524 -4.381 1.00 0.00 C ATOM 793 CG GLN A 48 -0.911 -10.468 -5.333 1.00 0.00 C ATOM 794 CD GLN A 48 -2.027 -9.578 -4.823 1.00 0.00 C ATOM 795 OE1 GLN A 48 -1.788 -8.457 -4.375 1.00 0.00 O ATOM 796 NE2 GLN A 48 -3.257 -10.076 -4.887 1.00 0.00 N ATOM 0 H GLN A 48 0.092 -8.878 -2.510 1.00 0.00 H new ATOM 0 HA GLN A 48 -1.034 -11.491 -2.981 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.761 -9.549 -4.362 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.004 -11.238 -4.764 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -0.575 -10.103 -6.304 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.297 -11.476 -5.487 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.410 -11.011 -5.266 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.049 -9.524 -4.557 1.00 0.00 H new ATOM 805 N MET A 49 1.996 -11.151 -1.766 1.00 0.00 N ATOM 806 CA MET A 49 3.097 -11.876 -1.138 1.00 0.00 C ATOM 807 C MET A 49 2.667 -12.406 0.222 1.00 0.00 C ATOM 808 O MET A 49 3.099 -13.477 0.650 1.00 0.00 O ATOM 809 CB MET A 49 4.332 -10.980 -0.980 1.00 0.00 C ATOM 810 CG MET A 49 4.398 -9.830 -1.974 1.00 0.00 C ATOM 811 SD MET A 49 6.031 -9.070 -2.053 1.00 0.00 S ATOM 812 CE MET A 49 5.597 -7.377 -2.452 1.00 0.00 C ATOM 0 H MET A 49 2.077 -10.135 -1.721 1.00 0.00 H new ATOM 0 HA MET A 49 3.361 -12.712 -1.785 1.00 0.00 H new ATOM 0 HB2 MET A 49 4.345 -10.573 0.031 1.00 0.00 H new ATOM 0 HB3 MET A 49 5.228 -11.592 -1.089 1.00 0.00 H new ATOM 0 HG2 MET A 49 4.123 -10.195 -2.964 1.00 0.00 H new ATOM 0 HG3 MET A 49 3.663 -9.074 -1.698 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.463 -6.870 -2.877 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.782 -7.371 -3.175 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.282 -6.859 -1.546 1.00 0.00 H new ATOM 822 N TYR A 50 1.806 -11.651 0.895 1.00 0.00 N ATOM 823 CA TYR A 50 1.307 -12.044 2.204 1.00 0.00 C ATOM 824 C TYR A 50 0.346 -13.221 2.079 1.00 0.00 C ATOM 825 O TYR A 50 0.200 -14.017 3.006 1.00 0.00 O ATOM 826 CB TYR A 50 0.615 -10.863 2.885 1.00 0.00 C ATOM 827 CG TYR A 50 1.580 -9.893 3.528 1.00 0.00 C ATOM 828 CD1 TYR A 50 2.194 -10.196 4.736 1.00 0.00 C ATOM 829 CD2 TYR A 50 1.883 -8.678 2.924 1.00 0.00 C ATOM 830 CE1 TYR A 50 3.080 -9.316 5.326 1.00 0.00 C ATOM 831 CE2 TYR A 50 2.769 -7.794 3.507 1.00 0.00 C ATOM 832 CZ TYR A 50 3.365 -8.118 4.708 1.00 0.00 C ATOM 833 OH TYR A 50 4.249 -7.240 5.292 1.00 0.00 O ATOM 0 H TYR A 50 1.440 -10.762 0.554 1.00 0.00 H new ATOM 0 HA TYR A 50 2.153 -12.353 2.817 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.012 -10.331 2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.069 -11.241 3.645 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.975 -11.135 5.222 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.418 -8.422 1.984 1.00 0.00 H new ATOM 0 HE1 TYR A 50 3.547 -9.566 6.267 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.994 -6.854 3.025 1.00 0.00 H new ATOM 0 HH TYR A 50 5.157 -7.433 4.979 1.00 0.00 H new ATOM 843 N GLY A 51 -0.300 -13.331 0.921 1.00 0.00 N ATOM 844 CA GLY A 51 -1.229 -14.421 0.695 1.00 0.00 C ATOM 845 C GLY A 51 -0.525 -15.760 0.609 1.00 0.00 C ATOM 846 O GLY A 51 -1.097 -16.794 0.954 1.00 0.00 O ATOM 0 H GLY A 51 -0.196 -12.686 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.960 -14.447 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.780 -14.242 -0.228 1.00 0.00 H new ATOM 850 N LYS A 52 0.724 -15.739 0.150 1.00 0.00 N ATOM 851 CA LYS A 52 1.512 -16.959 0.023 1.00 0.00 C ATOM 852 C LYS A 52 2.561 -17.043 1.128 1.00 0.00 C ATOM 853 O LYS A 52 2.933 -18.132 1.564 1.00 0.00 O ATOM 854 CB LYS A 52 2.192 -17.012 -1.346 1.00 0.00 C ATOM 855 CG LYS A 52 2.871 -18.340 -1.637 1.00 0.00 C ATOM 856 CD LYS A 52 4.086 -18.160 -2.533 1.00 0.00 C ATOM 857 CE LYS A 52 5.199 -19.126 -2.162 1.00 0.00 C ATOM 858 NZ LYS A 52 5.101 -20.404 -2.920 1.00 0.00 N ATOM 0 H LYS A 52 1.211 -14.891 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 52 0.838 -17.810 0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.449 -16.816 -2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.932 -16.214 -1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.174 -18.808 -0.700 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.162 -19.015 -2.115 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.799 -18.316 -3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.450 -17.136 -2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.165 -18.660 -2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.158 -19.334 -1.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.878 -21.035 -2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.190 -20.862 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.166 -20.209 -3.939 1.00 0.00 H new ATOM 872 N ALA A 53 3.032 -15.884 1.578 1.00 0.00 N ATOM 873 CA ALA A 53 4.036 -15.823 2.633 1.00 0.00 C ATOM 874 C ALA A 53 3.411 -16.068 4.003 1.00 0.00 C ATOM 875 O ALA A 53 4.073 -16.551 4.921 1.00 0.00 O ATOM 876 CB ALA A 53 4.746 -14.477 2.609 1.00 0.00 C ATOM 0 H ALA A 53 2.734 -14.974 1.228 1.00 0.00 H new ATOM 0 HA ALA A 53 4.766 -16.611 2.450 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.493 -14.445 3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.235 -14.341 1.644 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.019 -13.679 2.763 1.00 0.00 H new ATOM 882 N ASP A 54 2.130 -15.731 4.134 1.00 0.00 N ATOM 883 CA ASP A 54 1.413 -15.915 5.392 1.00 0.00 C ATOM 884 C ASP A 54 1.979 -15.010 6.481 1.00 0.00 C ATOM 885 O ASP A 54 1.952 -15.352 7.663 1.00 0.00 O ATOM 886 CB ASP A 54 1.488 -17.377 5.840 1.00 0.00 C ATOM 887 CG ASP A 54 0.208 -17.844 6.505 1.00 0.00 C ATOM 888 OD1 ASP A 54 -0.863 -17.741 5.870 1.00 0.00 O ATOM 889 OD2 ASP A 54 0.277 -18.313 7.661 1.00 0.00 O ATOM 0 H ASP A 54 1.568 -15.329 3.384 1.00 0.00 H new ATOM 0 HA ASP A 54 0.370 -15.646 5.226 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.697 -18.009 4.977 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.320 -17.500 6.533 1.00 0.00 H new ATOM 894 N MET A 55 2.491 -13.852 6.075 1.00 0.00 N ATOM 895 CA MET A 55 3.063 -12.895 7.018 1.00 0.00 C ATOM 896 C MET A 55 4.185 -13.534 7.832 1.00 0.00 C ATOM 897 O MET A 55 4.432 -13.149 8.975 1.00 0.00 O ATOM 898 CB MET A 55 1.978 -12.361 7.955 1.00 0.00 C ATOM 899 CG MET A 55 0.715 -11.920 7.235 1.00 0.00 C ATOM 900 SD MET A 55 -0.736 -11.938 8.305 1.00 0.00 S ATOM 901 CE MET A 55 -1.179 -13.673 8.247 1.00 0.00 C ATOM 0 H MET A 55 2.522 -13.553 5.100 1.00 0.00 H new ATOM 0 HA MET A 55 3.481 -12.066 6.447 1.00 0.00 H new ATOM 0 HB2 MET A 55 1.722 -13.135 8.679 1.00 0.00 H new ATOM 0 HB3 MET A 55 2.379 -11.518 8.518 1.00 0.00 H new ATOM 0 HG2 MET A 55 0.859 -10.914 6.841 1.00 0.00 H new ATOM 0 HG3 MET A 55 0.540 -12.575 6.381 1.00 0.00 H new ATOM 0 HE1 MET A 55 -2.062 -13.844 8.863 1.00 0.00 H new ATOM 0 HE2 MET A 55 -1.393 -13.960 7.217 1.00 0.00 H new ATOM 0 HE3 MET A 55 -0.351 -14.273 8.626 1.00 0.00 H new ATOM 911 N ASN A 56 4.861 -14.510 7.236 1.00 0.00 N ATOM 912 CA ASN A 56 5.957 -15.201 7.906 1.00 0.00 C ATOM 913 C ASN A 56 7.263 -14.427 7.759 1.00 0.00 C ATOM 914 O ASN A 56 8.163 -14.547 8.590 1.00 0.00 O ATOM 915 CB ASN A 56 6.120 -16.612 7.338 1.00 0.00 C ATOM 916 CG ASN A 56 6.474 -17.628 8.406 1.00 0.00 C ATOM 917 OD1 ASN A 56 5.606 -18.112 9.132 1.00 0.00 O ATOM 918 ND2 ASN A 56 7.757 -17.956 8.509 1.00 0.00 N ATOM 0 H ASN A 56 4.669 -14.841 6.290 1.00 0.00 H new ATOM 0 HA ASN A 56 5.715 -15.268 8.967 1.00 0.00 H new ATOM 0 HB2 ASN A 56 5.194 -16.912 6.847 1.00 0.00 H new ATOM 0 HB3 ASN A 56 6.898 -16.606 6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 56 8.055 -18.634 9.211 1.00 0.00 H new ATOM 0 HD22 ASN A 56 8.444 -17.530 7.886 1.00 0.00 H new ATOM 925 N THR A 57 7.362 -13.634 6.696 1.00 0.00 N ATOM 926 CA THR A 57 8.560 -12.842 6.442 1.00 0.00 C ATOM 927 C THR A 57 8.511 -11.522 7.204 1.00 0.00 C ATOM 928 O THR A 57 9.485 -11.125 7.844 1.00 0.00 O ATOM 929 CB THR A 57 8.710 -12.574 4.944 1.00 0.00 C ATOM 930 OG1 THR A 57 9.918 -11.884 4.676 1.00 0.00 O ATOM 931 CG2 THR A 57 7.575 -11.754 4.368 1.00 0.00 C ATOM 0 H THR A 57 6.627 -13.523 5.997 1.00 0.00 H new ATOM 0 HA THR A 57 9.422 -13.410 6.791 1.00 0.00 H new ATOM 0 HB THR A 57 8.704 -13.556 4.472 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.996 -11.723 3.712 1.00 0.00 H new ATOM 0 HG21 THR A 57 7.742 -11.600 3.302 1.00 0.00 H new ATOM 0 HG22 THR A 57 6.633 -12.283 4.515 1.00 0.00 H new ATOM 0 HG23 THR A 57 7.531 -10.788 4.872 1.00 0.00 H new ATOM 939 N PHE A 58 7.370 -10.845 7.129 1.00 0.00 N ATOM 940 CA PHE A 58 7.192 -9.568 7.810 1.00 0.00 C ATOM 941 C PHE A 58 6.524 -9.769 9.169 1.00 0.00 C ATOM 942 O PHE A 58 5.380 -10.216 9.243 1.00 0.00 O ATOM 943 CB PHE A 58 6.353 -8.624 6.949 1.00 0.00 C ATOM 944 CG PHE A 58 7.044 -8.200 5.686 1.00 0.00 C ATOM 945 CD1 PHE A 58 8.209 -7.453 5.737 1.00 0.00 C ATOM 946 CD2 PHE A 58 6.529 -8.549 4.448 1.00 0.00 C ATOM 947 CE1 PHE A 58 8.849 -7.062 4.577 1.00 0.00 C ATOM 948 CE2 PHE A 58 7.165 -8.161 3.284 1.00 0.00 C ATOM 949 CZ PHE A 58 8.326 -7.417 3.348 1.00 0.00 C ATOM 0 H PHE A 58 6.555 -11.160 6.603 1.00 0.00 H new ATOM 0 HA PHE A 58 8.175 -9.125 7.970 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.414 -9.115 6.694 1.00 0.00 H new ATOM 0 HB3 PHE A 58 6.102 -7.738 7.532 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.622 -7.173 6.695 1.00 0.00 H new ATOM 0 HD2 PHE A 58 5.621 -9.131 4.392 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.757 -6.480 4.630 1.00 0.00 H new ATOM 0 HE2 PHE A 58 6.754 -8.440 2.325 1.00 0.00 H new ATOM 0 HZ PHE A 58 8.825 -7.113 2.440 1.00 0.00 H new ATOM 959 N PRO A 59 7.229 -9.444 10.269 1.00 0.00 N ATOM 960 CA PRO A 59 6.687 -9.601 11.623 1.00 0.00 C ATOM 961 C PRO A 59 5.472 -8.715 11.869 1.00 0.00 C ATOM 962 O PRO A 59 4.691 -8.956 12.790 1.00 0.00 O ATOM 963 CB PRO A 59 7.847 -9.182 12.538 1.00 0.00 C ATOM 964 CG PRO A 59 9.064 -9.227 11.678 1.00 0.00 C ATOM 965 CD PRO A 59 8.600 -8.908 10.287 1.00 0.00 C ATOM 0 HA PRO A 59 6.340 -10.619 11.799 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.688 -8.182 12.942 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.941 -9.858 13.388 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.808 -8.505 12.016 1.00 0.00 H new ATOM 0 HG3 PRO A 59 9.533 -10.210 11.717 1.00 0.00 H new ATOM 0 HD2 PRO A 59 8.618 -7.836 10.091 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.229 -9.381 9.533 1.00 0.00 H new ATOM 973 N ASN A 60 5.318 -7.689 11.042 1.00 0.00 N ATOM 974 CA ASN A 60 4.199 -6.764 11.167 1.00 0.00 C ATOM 975 C ASN A 60 4.299 -5.673 10.110 1.00 0.00 C ATOM 976 O ASN A 60 4.148 -4.488 10.408 1.00 0.00 O ATOM 977 CB ASN A 60 4.172 -6.140 12.564 1.00 0.00 C ATOM 978 CG ASN A 60 5.521 -5.582 12.974 1.00 0.00 C ATOM 979 OD1 ASN A 60 6.297 -6.380 13.699 1.00 0.00 O flip ATOM 980 ND2 ASN A 60 5.862 -4.446 12.644 1.00 0.00 N flip ATOM 0 H ASN A 60 5.956 -7.476 10.275 1.00 0.00 H new ATOM 0 HA ASN A 60 3.273 -7.319 11.016 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.429 -5.343 12.588 1.00 0.00 H new ATOM 0 HB3 ASN A 60 3.857 -6.891 13.288 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.234 -3.867 12.086 1.00 0.00 H new ATOM 0 HD22 ASN A 60 6.772 -4.084 12.928 1.00 0.00 H new ATOM 987 N PHE A 61 4.566 -6.086 8.872 1.00 0.00 N ATOM 988 CA PHE A 61 4.702 -5.151 7.754 1.00 0.00 C ATOM 989 C PHE A 61 5.567 -3.957 8.147 1.00 0.00 C ATOM 990 O PHE A 61 5.062 -2.932 8.603 1.00 0.00 O ATOM 991 CB PHE A 61 3.328 -4.673 7.270 1.00 0.00 C ATOM 992 CG PHE A 61 2.384 -4.300 8.379 1.00 0.00 C ATOM 993 CD1 PHE A 61 1.558 -5.253 8.952 1.00 0.00 C ATOM 994 CD2 PHE A 61 2.324 -2.997 8.847 1.00 0.00 C ATOM 995 CE1 PHE A 61 0.690 -4.915 9.972 1.00 0.00 C ATOM 996 CE2 PHE A 61 1.457 -2.652 9.867 1.00 0.00 C ATOM 997 CZ PHE A 61 0.639 -3.612 10.430 1.00 0.00 C ATOM 0 H PHE A 61 4.693 -7.065 8.616 1.00 0.00 H new ATOM 0 HA PHE A 61 5.192 -5.679 6.936 1.00 0.00 H new ATOM 0 HB2 PHE A 61 3.464 -3.811 6.617 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.872 -5.459 6.668 1.00 0.00 H new ATOM 0 HD1 PHE A 61 1.593 -6.272 8.597 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.962 -2.243 8.410 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.052 -5.668 10.411 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.419 -1.633 10.223 1.00 0.00 H new ATOM 0 HZ PHE A 61 -0.039 -3.345 11.227 1.00 0.00 H new