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 : amide:sc= -1.32 K(o=-1.3,f=-2.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 145:sc= 0.00118 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -163:sc= 0.114 (180deg=0.0639) USER MOD Single : A 23 GLN : amide:sc= -6.31! C(o=-6.3!,f=-5.2!) USER MOD Single : A 24 THR OG1 : rot -92:sc= 0.725 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 130:sc= -4.17 USER MOD Single : A 36 GLN : amide:sc= -0.478 X(o=-0.48,f=-0.045) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 157:sc= -0.0697 (180deg=-0.739) USER MOD Single : A 48 GLN : amide:sc= -0.066 X(o=-0.066,f=-0.066) USER MOD Single : A 49 MET CE :methyl -161:sc= -8.54! (180deg=-11.1!) USER MOD Single : A 50 TYR OH : rot 91:sc= 1.48 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 144:sc= -0.585 (180deg=-2.75!) USER MOD Single : A 56 ASN : amide:sc= -3.11 K(o=-3.1,f=-7.7!) USER MOD Single : A 57 THR OG1 : rot -103:sc= 0.226 USER MOD Single : A 60 ASN : amide:sc= -0.349 X(o=-0.35,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -13.963 -5.361 4.458 1.00 0.00 N ATOM 54 CA LEU A 4 -13.188 -6.596 4.378 1.00 0.00 C ATOM 55 C LEU A 4 -12.782 -7.083 5.767 1.00 0.00 C ATOM 56 O LEU A 4 -12.563 -8.278 5.975 1.00 0.00 O ATOM 57 CB LEU A 4 -11.941 -6.403 3.504 1.00 0.00 C ATOM 58 CG LEU A 4 -11.264 -5.026 3.582 1.00 0.00 C ATOM 59 CD1 LEU A 4 -12.129 -3.958 2.926 1.00 0.00 C ATOM 60 CD2 LEU A 4 -10.949 -4.654 5.025 1.00 0.00 C ATOM 0 HA LEU A 4 -13.824 -7.353 3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.208 -7.161 3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.218 -6.590 2.466 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.323 -5.084 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.629 -2.992 2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.288 -4.212 1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.091 -3.905 3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.470 -3.675 5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.873 -4.622 5.603 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.278 -5.398 5.454 1.00 0.00 H new ATOM 72 N ASP A 5 -12.681 -6.153 6.713 1.00 0.00 N ATOM 73 CA ASP A 5 -12.298 -6.474 8.085 1.00 0.00 C ATOM 74 C ASP A 5 -11.929 -5.202 8.842 1.00 0.00 C ATOM 75 O ASP A 5 -11.867 -4.121 8.257 1.00 0.00 O ATOM 76 CB ASP A 5 -11.118 -7.453 8.106 1.00 0.00 C ATOM 77 CG ASP A 5 -11.523 -8.835 8.580 1.00 0.00 C ATOM 78 OD1 ASP A 5 -12.726 -9.161 8.501 1.00 0.00 O ATOM 79 OD2 ASP A 5 -10.636 -9.592 9.030 1.00 0.00 O ATOM 0 H ASP A 5 -12.861 -5.162 6.552 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.150 -6.946 8.574 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.691 -7.525 7.106 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.337 -7.062 8.758 1.00 0.00 H new ATOM 84 N PRO A 6 -11.682 -5.312 10.156 1.00 0.00 N ATOM 85 CA PRO A 6 -11.323 -4.168 10.987 1.00 0.00 C ATOM 86 C PRO A 6 -9.824 -3.881 10.990 1.00 0.00 C ATOM 87 O PRO A 6 -9.322 -3.181 11.870 1.00 0.00 O ATOM 88 CB PRO A 6 -11.782 -4.616 12.370 1.00 0.00 C ATOM 89 CG PRO A 6 -11.578 -6.095 12.372 1.00 0.00 C ATOM 90 CD PRO A 6 -11.740 -6.559 10.942 1.00 0.00 C ATOM 0 HA PRO A 6 -11.776 -3.242 10.634 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.201 -4.134 13.156 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.827 -4.359 12.544 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.588 -6.348 12.751 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.303 -6.585 13.022 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.948 -7.250 10.654 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -12.686 -7.080 10.796 1.00 0.00 H new ATOM 98 N VAL A 7 -9.105 -4.420 10.006 1.00 0.00 N ATOM 99 CA VAL A 7 -7.665 -4.205 9.920 1.00 0.00 C ATOM 100 C VAL A 7 -7.178 -4.201 8.476 1.00 0.00 C ATOM 101 O VAL A 7 -6.423 -3.316 8.075 1.00 0.00 O ATOM 102 CB VAL A 7 -6.886 -5.269 10.719 1.00 0.00 C ATOM 103 CG1 VAL A 7 -7.133 -6.658 10.150 1.00 0.00 C ATOM 104 CG2 VAL A 7 -5.399 -4.946 10.733 1.00 0.00 C ATOM 0 H VAL A 7 -9.493 -5.003 9.265 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.474 -3.224 10.355 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.247 -5.256 11.748 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.574 -7.393 10.729 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.197 -6.889 10.202 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.805 -6.689 9.111 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.866 -5.708 11.302 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.021 -4.926 9.711 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.243 -3.972 11.197 1.00 0.00 H new ATOM 114 N GLN A 8 -7.614 -5.183 7.692 1.00 0.00 N ATOM 115 CA GLN A 8 -7.212 -5.268 6.290 1.00 0.00 C ATOM 116 C GLN A 8 -7.409 -3.921 5.598 1.00 0.00 C ATOM 117 O GLN A 8 -6.703 -3.591 4.644 1.00 0.00 O ATOM 118 CB GLN A 8 -8.011 -6.361 5.574 1.00 0.00 C ATOM 119 CG GLN A 8 -7.781 -6.406 4.071 1.00 0.00 C ATOM 120 CD GLN A 8 -7.626 -7.820 3.546 1.00 0.00 C ATOM 121 OE1 GLN A 8 -6.550 -8.214 3.099 1.00 0.00 O ATOM 122 NE2 GLN A 8 -8.705 -8.591 3.600 1.00 0.00 N ATOM 0 H GLN A 8 -8.241 -5.926 8.000 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.154 -5.527 6.245 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.748 -7.329 6.001 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.073 -6.206 5.765 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.618 -5.924 3.565 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.887 -5.832 3.827 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.577 -8.222 3.979 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.662 -9.553 3.262 1.00 0.00 H new ATOM 131 N LYS A 9 -8.362 -3.142 6.099 1.00 0.00 N ATOM 132 CA LYS A 9 -8.645 -1.825 5.548 1.00 0.00 C ATOM 133 C LYS A 9 -7.710 -0.798 6.177 1.00 0.00 C ATOM 134 O LYS A 9 -7.263 0.141 5.519 1.00 0.00 O ATOM 135 CB LYS A 9 -10.118 -1.458 5.789 1.00 0.00 C ATOM 136 CG LYS A 9 -10.354 -0.004 6.172 1.00 0.00 C ATOM 137 CD LYS A 9 -11.798 0.408 5.932 1.00 0.00 C ATOM 138 CE LYS A 9 -12.170 0.304 4.461 1.00 0.00 C ATOM 139 NZ LYS A 9 -13.171 1.333 4.067 1.00 0.00 N ATOM 0 H LYS A 9 -8.953 -3.403 6.889 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.474 -1.833 4.472 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.686 -1.679 4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.514 -2.097 6.579 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.103 0.142 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.690 0.638 5.593 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.461 -0.225 6.522 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.947 1.432 6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.274 0.417 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.571 -0.689 4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.398 1.228 3.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.036 1.210 4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.779 2.281 4.237 1.00 0.00 H new ATOM 153 N LEU A 10 -7.409 -1.000 7.455 1.00 0.00 N ATOM 154 CA LEU A 10 -6.513 -0.112 8.180 1.00 0.00 C ATOM 155 C LEU A 10 -5.085 -0.295 7.683 1.00 0.00 C ATOM 156 O LEU A 10 -4.289 0.645 7.681 1.00 0.00 O ATOM 157 CB LEU A 10 -6.591 -0.395 9.683 1.00 0.00 C ATOM 158 CG LEU A 10 -5.571 0.355 10.541 1.00 0.00 C ATOM 159 CD1 LEU A 10 -6.093 0.534 11.958 1.00 0.00 C ATOM 160 CD2 LEU A 10 -4.239 -0.382 10.551 1.00 0.00 C ATOM 0 H LEU A 10 -7.775 -1.774 8.010 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.818 0.919 8.003 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.592 -0.142 10.033 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.459 -1.465 9.842 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.415 1.342 10.106 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.353 1.070 12.553 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.022 1.104 11.934 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.279 -0.443 12.404 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.525 0.165 11.166 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.380 -1.382 10.961 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.857 -0.458 9.533 1.00 0.00 H new ATOM 172 N PHE A 11 -4.771 -1.513 7.252 1.00 0.00 N ATOM 173 CA PHE A 11 -3.446 -1.826 6.739 1.00 0.00 C ATOM 174 C PHE A 11 -3.215 -1.119 5.412 1.00 0.00 C ATOM 175 O PHE A 11 -2.211 -0.433 5.233 1.00 0.00 O ATOM 176 CB PHE A 11 -3.291 -3.342 6.577 1.00 0.00 C ATOM 177 CG PHE A 11 -2.020 -3.764 5.893 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.827 -3.101 6.138 1.00 0.00 C ATOM 179 CD2 PHE A 11 -2.020 -4.830 5.008 1.00 0.00 C ATOM 180 CE1 PHE A 11 0.340 -3.494 5.510 1.00 0.00 C ATOM 181 CE2 PHE A 11 -0.856 -5.227 4.378 1.00 0.00 C ATOM 182 CZ PHE A 11 0.326 -4.557 4.630 1.00 0.00 C ATOM 0 H PHE A 11 -5.420 -2.300 7.249 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.698 -1.474 7.450 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.331 -3.807 7.562 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.140 -3.724 6.009 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.809 -2.269 6.826 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.941 -5.357 4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.263 -2.969 5.708 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.870 -6.059 3.690 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.237 -4.865 4.139 1.00 0.00 H new ATOM 192 N VAL A 12 -4.158 -1.276 4.488 1.00 0.00 N ATOM 193 CA VAL A 12 -4.053 -0.633 3.185 1.00 0.00 C ATOM 194 C VAL A 12 -3.864 0.870 3.346 1.00 0.00 C ATOM 195 O VAL A 12 -3.269 1.529 2.492 1.00 0.00 O ATOM 196 CB VAL A 12 -5.299 -0.898 2.316 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.108 -0.334 0.917 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.605 -2.389 2.261 1.00 0.00 C ATOM 0 H VAL A 12 -4.998 -1.840 4.617 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.185 -1.062 2.684 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.150 -0.392 2.772 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.998 -0.532 0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.943 0.742 0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.245 -0.807 0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.487 -2.557 1.643 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.755 -2.919 1.831 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.792 -2.760 3.269 1.00 0.00 H new ATOM 208 N ASP A 13 -4.361 1.405 4.458 1.00 0.00 N ATOM 209 CA ASP A 13 -4.234 2.827 4.741 1.00 0.00 C ATOM 210 C ASP A 13 -3.009 3.097 5.610 1.00 0.00 C ATOM 211 O ASP A 13 -2.860 4.185 6.167 1.00 0.00 O ATOM 212 CB ASP A 13 -5.495 3.349 5.434 1.00 0.00 C ATOM 213 CG ASP A 13 -6.530 3.852 4.447 1.00 0.00 C ATOM 214 OD1 ASP A 13 -6.387 4.997 3.968 1.00 0.00 O ATOM 215 OD2 ASP A 13 -7.484 3.101 4.153 1.00 0.00 O ATOM 0 H ASP A 13 -4.854 0.874 5.176 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.110 3.352 3.794 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.930 2.553 6.039 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.224 4.156 6.115 1.00 0.00 H new ATOM 220 N LYS A 14 -2.122 2.108 5.705 1.00 0.00 N ATOM 221 CA LYS A 14 -0.903 2.247 6.482 1.00 0.00 C ATOM 222 C LYS A 14 0.289 2.096 5.564 1.00 0.00 C ATOM 223 O LYS A 14 1.341 2.696 5.787 1.00 0.00 O ATOM 224 CB LYS A 14 -0.850 1.212 7.606 1.00 0.00 C ATOM 225 CG LYS A 14 0.103 1.583 8.731 1.00 0.00 C ATOM 226 CD LYS A 14 -0.634 2.222 9.897 1.00 0.00 C ATOM 227 CE LYS A 14 0.178 3.345 10.521 1.00 0.00 C ATOM 228 NZ LYS A 14 -0.690 4.343 11.206 1.00 0.00 N ATOM 0 H LYS A 14 -2.230 1.201 5.250 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.884 3.235 6.943 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.851 1.083 8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.550 0.250 7.189 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.626 0.691 9.075 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.860 2.272 8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.592 2.612 9.553 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.850 1.465 10.651 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.886 2.927 11.237 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.763 3.843 9.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.203 4.705 12.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.891 5.131 10.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.583 3.891 11.489 1.00 0.00 H new ATOM 242 N ILE A 15 0.106 1.325 4.499 1.00 0.00 N ATOM 243 CA ILE A 15 1.164 1.152 3.531 1.00 0.00 C ATOM 244 C ILE A 15 1.152 2.324 2.556 1.00 0.00 C ATOM 245 O ILE A 15 2.106 2.558 1.817 1.00 0.00 O ATOM 246 CB ILE A 15 1.091 -0.182 2.756 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.335 -0.729 2.696 1.00 0.00 C ATOM 248 CG2 ILE A 15 2.028 -1.204 3.388 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.387 -2.163 2.244 1.00 0.00 C ATOM 0 H ILE A 15 -0.755 0.819 4.292 1.00 0.00 H new ATOM 0 HA ILE A 15 2.099 1.123 4.090 1.00 0.00 H new ATOM 0 HB ILE A 15 1.407 0.011 1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.794 -0.646 3.681 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.927 -0.116 2.016 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.970 -2.142 2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.051 -0.828 3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.735 -1.375 4.424 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.423 -2.500 2.220 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.045 -2.246 1.247 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.180 -2.784 2.938 1.00 0.00 H new ATOM 261 N ARG A 16 0.082 3.102 2.589 1.00 0.00 N ATOM 262 CA ARG A 16 0.004 4.273 1.749 1.00 0.00 C ATOM 263 C ARG A 16 0.598 5.454 2.504 1.00 0.00 C ATOM 264 O ARG A 16 0.593 6.584 2.015 1.00 0.00 O ATOM 265 CB ARG A 16 -1.442 4.561 1.342 1.00 0.00 C ATOM 266 CG ARG A 16 -1.566 5.549 0.193 1.00 0.00 C ATOM 267 CD ARG A 16 -2.883 6.307 0.249 1.00 0.00 C ATOM 268 NE ARG A 16 -2.783 7.517 1.062 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.800 8.345 1.286 1.00 0.00 C ATOM 270 NH1 ARG A 16 -4.994 8.098 0.760 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.624 9.424 2.037 1.00 0.00 N ATOM 0 H ARG A 16 -0.732 2.942 3.182 1.00 0.00 H new ATOM 0 HA ARG A 16 0.569 4.101 0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.924 3.625 1.059 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.983 4.950 2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.737 6.255 0.228 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.491 5.017 -0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.191 6.574 -0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.658 5.658 0.658 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.881 7.740 1.482 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.135 7.270 0.181 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.770 8.736 0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.709 9.619 2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.404 10.059 2.209 1.00 0.00 H new ATOM 285 N GLU A 17 1.107 5.176 3.712 1.00 0.00 N ATOM 286 CA GLU A 17 1.706 6.204 4.545 1.00 0.00 C ATOM 287 C GLU A 17 3.220 6.023 4.654 1.00 0.00 C ATOM 288 O GLU A 17 3.950 6.979 4.918 1.00 0.00 O ATOM 289 CB GLU A 17 1.079 6.181 5.935 1.00 0.00 C ATOM 290 CG GLU A 17 -0.412 5.885 5.925 1.00 0.00 C ATOM 291 CD GLU A 17 -1.045 6.024 7.296 1.00 0.00 C ATOM 292 OE1 GLU A 17 -0.381 5.673 8.294 1.00 0.00 O ATOM 293 OE2 GLU A 17 -2.203 6.485 7.371 1.00 0.00 O ATOM 0 H GLU A 17 1.111 4.244 4.126 1.00 0.00 H new ATOM 0 HA GLU A 17 1.515 7.169 4.076 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.586 5.430 6.541 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.246 7.145 6.416 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.908 6.562 5.230 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.575 4.873 5.555 1.00 0.00 H new ATOM 300 N TYR A 18 3.684 4.805 4.430 1.00 0.00 N ATOM 301 CA TYR A 18 5.112 4.512 4.480 1.00 0.00 C ATOM 302 C TYR A 18 5.687 4.492 3.063 1.00 0.00 C ATOM 303 O TYR A 18 6.864 4.787 2.859 1.00 0.00 O ATOM 304 CB TYR A 18 5.362 3.161 5.169 1.00 0.00 C ATOM 305 CG TYR A 18 5.228 2.009 4.212 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.088 1.893 3.458 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.237 1.076 4.027 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.928 0.900 2.550 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.093 0.057 3.101 1.00 0.00 C ATOM 310 CZ TYR A 18 4.931 -0.026 2.359 1.00 0.00 C ATOM 311 OH TYR A 18 4.773 -1.034 1.436 1.00 0.00 O ATOM 0 H TYR A 18 3.095 4.001 4.212 1.00 0.00 H new ATOM 0 HA TYR A 18 5.609 5.291 5.058 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.361 3.156 5.606 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.655 3.036 5.989 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.295 2.614 3.592 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.143 1.145 4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.015 0.834 1.976 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.882 -0.667 2.960 1.00 0.00 H new ATOM 0 HH TYR A 18 5.574 -1.598 1.427 1.00 0.00 H new ATOM 321 N ARG A 19 4.841 4.158 2.084 1.00 0.00 N ATOM 322 CA ARG A 19 5.268 4.121 0.692 1.00 0.00 C ATOM 323 C ARG A 19 5.215 5.525 0.121 1.00 0.00 C ATOM 324 O ARG A 19 5.998 5.891 -0.755 1.00 0.00 O ATOM 325 CB ARG A 19 4.371 3.185 -0.121 1.00 0.00 C ATOM 326 CG ARG A 19 5.035 2.648 -1.379 1.00 0.00 C ATOM 327 CD ARG A 19 5.712 1.310 -1.122 1.00 0.00 C ATOM 328 NE ARG A 19 6.962 1.178 -1.868 1.00 0.00 N ATOM 329 CZ ARG A 19 7.599 0.022 -2.047 1.00 0.00 C ATOM 330 NH1 ARG A 19 7.107 -1.101 -1.538 1.00 0.00 N ATOM 331 NH2 ARG A 19 8.730 -0.010 -2.739 1.00 0.00 N ATOM 0 H ARG A 19 3.863 3.911 2.234 1.00 0.00 H new ATOM 0 HA ARG A 19 6.289 3.742 0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.070 2.347 0.507 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.461 3.717 -0.399 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.289 2.535 -2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.771 3.367 -1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.913 1.204 -0.056 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.036 0.502 -1.401 1.00 0.00 H new ATOM 0 HE ARG A 19 7.370 2.020 -2.275 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.237 -1.082 -1.007 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.599 -1.983 -1.678 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.111 0.850 -3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.219 -0.895 -2.877 1.00 0.00 H new ATOM 345 N THR A 20 4.293 6.312 0.656 1.00 0.00 N ATOM 346 CA THR A 20 4.122 7.695 0.248 1.00 0.00 C ATOM 347 C THR A 20 5.412 8.475 0.486 1.00 0.00 C ATOM 348 O THR A 20 5.768 9.360 -0.290 1.00 0.00 O ATOM 349 CB THR A 20 2.988 8.311 1.058 1.00 0.00 C ATOM 350 OG1 THR A 20 3.090 9.723 1.099 1.00 0.00 O ATOM 351 CG2 THR A 20 2.969 7.802 2.472 1.00 0.00 C ATOM 0 H THR A 20 3.645 6.009 1.383 1.00 0.00 H new ATOM 0 HA THR A 20 3.882 7.736 -0.814 1.00 0.00 H new ATOM 0 HB THR A 20 2.066 8.020 0.555 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.348 10.089 1.624 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.146 8.266 3.015 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.837 6.720 2.467 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.911 8.050 2.961 1.00 0.00 H new ATOM 359 N LYS A 21 6.107 8.137 1.574 1.00 0.00 N ATOM 360 CA LYS A 21 7.357 8.805 1.920 1.00 0.00 C ATOM 361 C LYS A 21 8.366 8.713 0.779 1.00 0.00 C ATOM 362 O LYS A 21 9.151 9.635 0.555 1.00 0.00 O ATOM 363 CB LYS A 21 7.950 8.193 3.191 1.00 0.00 C ATOM 364 CG LYS A 21 7.558 8.930 4.462 1.00 0.00 C ATOM 365 CD LYS A 21 6.048 8.998 4.622 1.00 0.00 C ATOM 366 CE LYS A 21 5.634 8.822 6.074 1.00 0.00 C ATOM 367 NZ LYS A 21 4.324 9.470 6.361 1.00 0.00 N ATOM 0 H LYS A 21 5.824 7.406 2.227 1.00 0.00 H new ATOM 0 HA LYS A 21 7.137 9.858 2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.627 7.155 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.037 8.184 3.107 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.994 8.427 5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.969 9.939 4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.685 9.957 4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.581 8.224 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.572 7.759 6.307 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.399 9.247 6.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.211 9.583 7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.291 10.404 5.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.555 8.876 5.991 1.00 0.00 H new ATOM 381 N ARG A 22 8.342 7.595 0.060 1.00 0.00 N ATOM 382 CA ARG A 22 9.257 7.386 -1.056 1.00 0.00 C ATOM 383 C ARG A 22 9.070 8.459 -2.125 1.00 0.00 C ATOM 384 O ARG A 22 10.010 8.806 -2.840 1.00 0.00 O ATOM 385 CB ARG A 22 9.044 5.999 -1.666 1.00 0.00 C ATOM 386 CG ARG A 22 9.694 4.879 -0.871 1.00 0.00 C ATOM 387 CD ARG A 22 8.696 4.202 0.055 1.00 0.00 C ATOM 388 NE ARG A 22 9.355 3.341 1.034 1.00 0.00 N ATOM 389 CZ ARG A 22 9.805 2.118 0.762 1.00 0.00 C ATOM 390 NH1 ARG A 22 9.670 1.610 -0.457 1.00 0.00 N ATOM 391 NH2 ARG A 22 10.392 1.400 1.710 1.00 0.00 N ATOM 0 H ARG A 22 7.700 6.821 0.230 1.00 0.00 H new ATOM 0 HA ARG A 22 10.275 7.455 -0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.974 5.805 -1.743 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.443 5.992 -2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.115 4.142 -1.555 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.522 5.280 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.111 4.961 0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.997 3.610 -0.536 1.00 0.00 H new ATOM 0 HE ARG A 22 9.478 3.698 1.982 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.220 2.157 -1.191 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.017 0.672 -0.660 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.499 1.785 2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.736 0.463 1.501 1.00 0.00 H new ATOM 405 N GLN A 23 7.852 8.981 -2.230 1.00 0.00 N ATOM 406 CA GLN A 23 7.546 10.013 -3.214 1.00 0.00 C ATOM 407 C GLN A 23 8.240 11.326 -2.862 1.00 0.00 C ATOM 408 O GLN A 23 8.676 12.064 -3.745 1.00 0.00 O ATOM 409 CB GLN A 23 6.035 10.232 -3.303 1.00 0.00 C ATOM 410 CG GLN A 23 5.302 9.113 -4.026 1.00 0.00 C ATOM 411 CD GLN A 23 4.257 8.441 -3.156 1.00 0.00 C ATOM 412 OE1 GLN A 23 3.383 9.101 -2.593 1.00 0.00 O ATOM 413 NE2 GLN A 23 4.343 7.121 -3.042 1.00 0.00 N ATOM 0 H GLN A 23 7.062 8.707 -1.646 1.00 0.00 H new ATOM 0 HA GLN A 23 7.916 9.675 -4.182 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.630 10.330 -2.296 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.842 11.174 -3.817 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.822 9.515 -4.918 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.024 8.368 -4.361 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.084 6.614 -3.527 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.668 6.613 -2.470 1.00 0.00 H new ATOM 422 N THR A 24 8.339 11.611 -1.568 1.00 0.00 N ATOM 423 CA THR A 24 8.980 12.835 -1.103 1.00 0.00 C ATOM 424 C THR A 24 10.434 12.896 -1.558 1.00 0.00 C ATOM 425 O THR A 24 11.340 12.473 -0.840 1.00 0.00 O ATOM 426 CB THR A 24 8.906 12.927 0.423 1.00 0.00 C ATOM 427 OG1 THR A 24 9.781 11.991 1.025 1.00 0.00 O ATOM 428 CG2 THR A 24 7.518 12.678 0.971 1.00 0.00 C ATOM 0 H THR A 24 7.984 11.011 -0.823 1.00 0.00 H new ATOM 0 HA THR A 24 8.447 13.681 -1.537 1.00 0.00 H new ATOM 0 HB THR A 24 9.196 13.950 0.665 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.296 11.159 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.536 12.758 2.058 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.828 13.417 0.564 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.188 11.679 0.686 1.00 0.00 H new ATOM 436 N SER A 25 10.651 13.427 -2.758 1.00 0.00 N ATOM 437 CA SER A 25 11.996 13.544 -3.311 1.00 0.00 C ATOM 438 C SER A 25 12.652 12.173 -3.442 1.00 0.00 C ATOM 439 O SER A 25 13.459 11.777 -2.600 1.00 0.00 O ATOM 440 CB SER A 25 12.855 14.451 -2.429 1.00 0.00 C ATOM 441 OG SER A 25 12.623 15.818 -2.722 1.00 0.00 O ATOM 0 H SER A 25 9.913 13.783 -3.365 1.00 0.00 H new ATOM 0 HA SER A 25 11.916 13.985 -4.305 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.633 14.258 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.909 14.218 -2.580 1.00 0.00 H new ATOM 0 HG SER A 25 13.183 16.376 -2.143 1.00 0.00 H new ATOM 447 N GLY A 26 12.300 11.453 -4.502 1.00 0.00 N ATOM 448 CA GLY A 26 12.864 10.134 -4.722 1.00 0.00 C ATOM 449 C GLY A 26 12.318 9.470 -5.972 1.00 0.00 C ATOM 450 O GLY A 26 13.066 8.859 -6.734 1.00 0.00 O ATOM 0 H GLY A 26 11.635 11.759 -5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 26 13.948 10.215 -4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 26 12.653 9.504 -3.858 1.00 0.00 H new ATOM 454 N GLY A 27 11.012 9.592 -6.180 1.00 0.00 N ATOM 455 CA GLY A 27 10.389 8.993 -7.347 1.00 0.00 C ATOM 456 C GLY A 27 10.549 7.484 -7.380 1.00 0.00 C ATOM 457 O GLY A 27 11.542 6.975 -7.900 1.00 0.00 O ATOM 0 H GLY A 27 10.374 10.094 -5.563 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.328 9.243 -7.357 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.826 9.422 -8.249 1.00 0.00 H new ATOM 461 N PRO A 28 9.579 6.736 -6.827 1.00 0.00 N ATOM 462 CA PRO A 28 9.630 5.271 -6.802 1.00 0.00 C ATOM 463 C PRO A 28 9.354 4.659 -8.171 1.00 0.00 C ATOM 464 O PRO A 28 10.043 3.733 -8.599 1.00 0.00 O ATOM 465 CB PRO A 28 8.523 4.898 -5.817 1.00 0.00 C ATOM 466 CG PRO A 28 7.547 6.020 -5.906 1.00 0.00 C ATOM 467 CD PRO A 28 8.358 7.257 -6.183 1.00 0.00 C ATOM 0 HA PRO A 28 10.615 4.900 -6.519 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.060 3.948 -6.082 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.913 4.791 -4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.822 5.844 -6.700 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.985 6.122 -4.978 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.824 7.948 -6.836 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.589 7.799 -5.266 1.00 0.00 H new ATOM 475 N VAL A 29 8.342 5.183 -8.854 1.00 0.00 N ATOM 476 CA VAL A 29 7.973 4.689 -10.176 1.00 0.00 C ATOM 477 C VAL A 29 8.257 5.725 -11.263 1.00 0.00 C ATOM 478 O VAL A 29 8.083 5.451 -12.451 1.00 0.00 O ATOM 479 CB VAL A 29 6.483 4.302 -10.233 1.00 0.00 C ATOM 480 CG1 VAL A 29 6.200 3.127 -9.309 1.00 0.00 C ATOM 481 CG2 VAL A 29 5.608 5.493 -9.876 1.00 0.00 C ATOM 0 H VAL A 29 7.762 5.950 -8.514 1.00 0.00 H new ATOM 0 HA VAL A 29 8.584 3.805 -10.359 1.00 0.00 H new ATOM 0 HB VAL A 29 6.245 3.998 -11.252 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.143 2.868 -9.363 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.799 2.270 -9.616 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.455 3.400 -8.285 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.559 5.200 -9.922 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.847 5.831 -8.868 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.790 6.303 -10.582 1.00 0.00 H new ATOM 491 N ASP A 30 8.695 6.914 -10.855 1.00 0.00 N ATOM 492 CA ASP A 30 8.999 7.981 -11.802 1.00 0.00 C ATOM 493 C ASP A 30 7.751 8.388 -12.580 1.00 0.00 C ATOM 494 O ASP A 30 7.817 8.664 -13.778 1.00 0.00 O ATOM 495 CB ASP A 30 10.097 7.537 -12.769 1.00 0.00 C ATOM 496 CG ASP A 30 10.730 8.704 -13.502 1.00 0.00 C ATOM 497 OD1 ASP A 30 10.153 9.153 -14.515 1.00 0.00 O ATOM 498 OD2 ASP A 30 11.803 9.169 -13.063 1.00 0.00 O ATOM 0 H ASP A 30 8.847 7.161 -9.877 1.00 0.00 H new ATOM 0 HA ASP A 30 9.351 8.845 -11.238 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.867 6.998 -12.217 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.678 6.840 -13.495 1.00 0.00 H new ATOM 503 N ALA A 31 6.616 8.422 -11.891 1.00 0.00 N ATOM 504 CA ALA A 31 5.353 8.793 -12.515 1.00 0.00 C ATOM 505 C ALA A 31 4.918 10.191 -12.087 1.00 0.00 C ATOM 506 O ALA A 31 3.732 10.446 -11.881 1.00 0.00 O ATOM 507 CB ALA A 31 4.276 7.775 -12.171 1.00 0.00 C ATOM 0 H ALA A 31 6.545 8.197 -10.899 1.00 0.00 H new ATOM 0 HA ALA A 31 5.499 8.801 -13.595 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.337 8.064 -12.644 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.576 6.791 -12.533 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.142 7.739 -11.090 1.00 0.00 H new ATOM 513 N GLY A 32 5.886 11.092 -11.953 1.00 0.00 N ATOM 514 CA GLY A 32 5.582 12.451 -11.548 1.00 0.00 C ATOM 515 C GLY A 32 4.923 12.515 -10.183 1.00 0.00 C ATOM 516 O GLY A 32 4.341 11.531 -9.727 1.00 0.00 O ATOM 0 H GLY A 32 6.875 10.905 -12.118 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.501 13.037 -11.532 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.925 12.909 -12.287 1.00 0.00 H new ATOM 520 N PRO A 33 5.000 13.669 -9.497 1.00 0.00 N ATOM 521 CA PRO A 33 4.403 13.840 -8.171 1.00 0.00 C ATOM 522 C PRO A 33 2.892 14.022 -8.228 1.00 0.00 C ATOM 523 O PRO A 33 2.354 15.015 -7.738 1.00 0.00 O ATOM 524 CB PRO A 33 5.079 15.107 -7.648 1.00 0.00 C ATOM 525 CG PRO A 33 5.385 15.897 -8.874 1.00 0.00 C ATOM 526 CD PRO A 33 5.679 14.895 -9.960 1.00 0.00 C ATOM 0 HA PRO A 33 4.553 12.965 -7.539 1.00 0.00 H new ATOM 0 HB2 PRO A 33 4.423 15.658 -6.974 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.985 14.872 -7.090 1.00 0.00 H new ATOM 0 HG2 PRO A 33 4.542 16.531 -9.148 1.00 0.00 H new ATOM 0 HG3 PRO A 33 6.239 16.554 -8.710 1.00 0.00 H new ATOM 0 HD2 PRO A 33 5.295 15.226 -10.925 1.00 0.00 H new ATOM 0 HD3 PRO A 33 6.751 14.738 -10.081 1.00 0.00 H new ATOM 534 N GLU A 34 2.210 13.048 -8.819 1.00 0.00 N ATOM 535 CA GLU A 34 0.761 13.088 -8.928 1.00 0.00 C ATOM 536 C GLU A 34 0.228 11.740 -9.393 1.00 0.00 C ATOM 537 O GLU A 34 -0.223 11.585 -10.528 1.00 0.00 O ATOM 538 CB GLU A 34 0.317 14.198 -9.883 1.00 0.00 C ATOM 539 CG GLU A 34 1.040 14.176 -11.220 1.00 0.00 C ATOM 540 CD GLU A 34 0.185 13.609 -12.337 1.00 0.00 C ATOM 541 OE1 GLU A 34 -0.942 14.110 -12.533 1.00 0.00 O ATOM 542 OE2 GLU A 34 0.642 12.665 -13.013 1.00 0.00 O ATOM 0 H GLU A 34 2.641 12.220 -9.230 1.00 0.00 H new ATOM 0 HA GLU A 34 0.350 13.304 -7.942 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.755 14.108 -10.058 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.482 15.164 -9.406 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.346 15.189 -11.480 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.950 13.583 -11.127 1.00 0.00 H new ATOM 549 N TYR A 35 0.315 10.770 -8.499 1.00 0.00 N ATOM 550 CA TYR A 35 -0.121 9.408 -8.772 1.00 0.00 C ATOM 551 C TYR A 35 -0.263 8.639 -7.461 1.00 0.00 C ATOM 552 O TYR A 35 -0.080 7.424 -7.424 1.00 0.00 O ATOM 553 CB TYR A 35 0.927 8.716 -9.631 1.00 0.00 C ATOM 554 CG TYR A 35 2.176 8.482 -8.836 1.00 0.00 C ATOM 555 CD1 TYR A 35 2.875 9.558 -8.323 1.00 0.00 C ATOM 556 CD2 TYR A 35 2.616 7.205 -8.541 1.00 0.00 C ATOM 557 CE1 TYR A 35 3.989 9.379 -7.547 1.00 0.00 C ATOM 558 CE2 TYR A 35 3.729 7.007 -7.756 1.00 0.00 C ATOM 559 CZ TYR A 35 4.418 8.098 -7.258 1.00 0.00 C ATOM 560 OH TYR A 35 5.532 7.907 -6.474 1.00 0.00 O ATOM 0 H TYR A 35 0.691 10.903 -7.560 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.081 9.433 -9.288 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.538 7.766 -9.998 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.153 9.327 -10.505 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.536 10.560 -8.538 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.080 6.353 -8.931 1.00 0.00 H new ATOM 0 HE1 TYR A 35 4.528 10.233 -7.164 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.063 6.005 -7.530 1.00 0.00 H new ATOM 0 HH TYR A 35 5.324 7.268 -5.761 1.00 0.00 H new ATOM 570 N GLN A 36 -0.565 9.355 -6.381 1.00 0.00 N ATOM 571 CA GLN A 36 -0.708 8.741 -5.060 1.00 0.00 C ATOM 572 C GLN A 36 -1.620 7.515 -5.095 1.00 0.00 C ATOM 573 O GLN A 36 -1.663 6.737 -4.144 1.00 0.00 O ATOM 574 CB GLN A 36 -1.252 9.763 -4.059 1.00 0.00 C ATOM 575 CG GLN A 36 -0.286 10.898 -3.764 1.00 0.00 C ATOM 576 CD GLN A 36 -0.652 12.178 -4.489 1.00 0.00 C ATOM 577 OE1 GLN A 36 -1.636 12.837 -4.152 1.00 0.00 O ATOM 578 NE2 GLN A 36 0.141 12.538 -5.491 1.00 0.00 N ATOM 0 H GLN A 36 -0.716 10.364 -6.393 1.00 0.00 H new ATOM 0 HA GLN A 36 0.282 8.411 -4.746 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.182 10.180 -4.447 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.495 9.253 -3.127 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.268 11.085 -2.690 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.721 10.597 -4.052 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.946 11.962 -5.736 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.055 13.391 -6.015 1.00 0.00 H new ATOM 587 N GLN A 37 -2.342 7.345 -6.196 1.00 0.00 N ATOM 588 CA GLN A 37 -3.242 6.209 -6.350 1.00 0.00 C ATOM 589 C GLN A 37 -2.533 5.042 -7.030 1.00 0.00 C ATOM 590 O GLN A 37 -2.964 3.894 -6.920 1.00 0.00 O ATOM 591 CB GLN A 37 -4.479 6.612 -7.154 1.00 0.00 C ATOM 592 CG GLN A 37 -5.558 5.542 -7.188 1.00 0.00 C ATOM 593 CD GLN A 37 -6.783 5.975 -7.969 1.00 0.00 C ATOM 594 OE1 GLN A 37 -6.953 5.610 -9.132 1.00 0.00 O ATOM 595 NE2 GLN A 37 -7.647 6.756 -7.331 1.00 0.00 N ATOM 0 H GLN A 37 -2.322 7.979 -6.995 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.556 5.890 -5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.897 7.524 -6.729 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.178 6.845 -8.175 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.150 4.634 -7.632 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.851 5.294 -6.168 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.467 7.035 -6.367 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.491 7.077 -7.805 1.00 0.00 H new ATOM 604 N ASP A 38 -1.438 5.339 -7.723 1.00 0.00 N ATOM 605 CA ASP A 38 -0.669 4.312 -8.405 1.00 0.00 C ATOM 606 C ASP A 38 0.260 3.613 -7.421 1.00 0.00 C ATOM 607 O ASP A 38 0.566 2.432 -7.573 1.00 0.00 O ATOM 608 CB ASP A 38 0.132 4.927 -9.554 1.00 0.00 C ATOM 609 CG ASP A 38 -0.317 4.420 -10.910 1.00 0.00 C ATOM 610 OD1 ASP A 38 -1.462 3.930 -11.012 1.00 0.00 O ATOM 611 OD2 ASP A 38 0.475 4.513 -11.871 1.00 0.00 O ATOM 0 H ASP A 38 -1.066 6.283 -7.825 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.356 3.574 -8.819 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.031 6.012 -9.523 1.00 0.00 H new ATOM 0 HB3 ASP A 38 1.190 4.701 -9.417 1.00 0.00 H new ATOM 616 N LEU A 39 0.694 4.348 -6.400 1.00 0.00 N ATOM 617 CA LEU A 39 1.572 3.786 -5.384 1.00 0.00 C ATOM 618 C LEU A 39 0.852 2.681 -4.620 1.00 0.00 C ATOM 619 O LEU A 39 1.478 1.738 -4.133 1.00 0.00 O ATOM 620 CB LEU A 39 2.043 4.879 -4.419 1.00 0.00 C ATOM 621 CG LEU A 39 0.989 5.368 -3.424 1.00 0.00 C ATOM 622 CD1 LEU A 39 1.002 4.510 -2.168 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.224 6.831 -3.075 1.00 0.00 C ATOM 0 H LEU A 39 0.452 5.329 -6.257 1.00 0.00 H new ATOM 0 HA LEU A 39 2.446 3.360 -5.877 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.900 4.503 -3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.392 5.731 -5.003 1.00 0.00 H new ATOM 0 HG LEU A 39 0.008 5.279 -3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.246 4.873 -1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.785 3.475 -2.432 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.984 4.567 -1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.465 7.162 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.212 6.944 -2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.163 7.435 -3.980 1.00 0.00 H new ATOM 635 N ASP A 40 -0.470 2.802 -4.523 1.00 0.00 N ATOM 636 CA ASP A 40 -1.279 1.811 -3.824 1.00 0.00 C ATOM 637 C ASP A 40 -1.215 0.455 -4.527 1.00 0.00 C ATOM 638 O ASP A 40 -1.520 -0.577 -3.930 1.00 0.00 O ATOM 639 CB ASP A 40 -2.731 2.282 -3.729 1.00 0.00 C ATOM 640 CG ASP A 40 -2.929 3.337 -2.659 1.00 0.00 C ATOM 641 OD1 ASP A 40 -2.450 4.475 -2.851 1.00 0.00 O ATOM 642 OD2 ASP A 40 -3.561 3.026 -1.628 1.00 0.00 O ATOM 0 H ASP A 40 -1.002 3.577 -4.920 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.875 1.696 -2.818 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.043 2.683 -4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.374 1.428 -3.516 1.00 0.00 H new ATOM 647 N ARG A 41 -0.817 0.460 -5.797 1.00 0.00 N ATOM 648 CA ARG A 41 -0.715 -0.779 -6.561 1.00 0.00 C ATOM 649 C ARG A 41 0.518 -1.575 -6.138 1.00 0.00 C ATOM 650 O ARG A 41 0.576 -2.791 -6.320 1.00 0.00 O ATOM 651 CB ARG A 41 -0.670 -0.480 -8.065 1.00 0.00 C ATOM 652 CG ARG A 41 0.715 -0.124 -8.588 1.00 0.00 C ATOM 653 CD ARG A 41 0.636 0.817 -9.780 1.00 0.00 C ATOM 654 NE ARG A 41 1.873 1.571 -9.966 1.00 0.00 N ATOM 655 CZ ARG A 41 2.211 2.172 -11.104 1.00 0.00 C ATOM 656 NH1 ARG A 41 1.409 2.110 -12.159 1.00 0.00 N ATOM 657 NH2 ARG A 41 3.355 2.838 -11.187 1.00 0.00 N ATOM 0 H ARG A 41 -0.562 1.301 -6.315 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.599 -1.382 -6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.039 -1.350 -8.608 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.351 0.343 -8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.296 0.343 -7.793 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.241 -1.034 -8.876 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.423 0.243 -10.682 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.193 1.510 -9.640 1.00 0.00 H new ATOM 0 HE ARG A 41 2.516 1.641 -9.177 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.528 1.600 -12.100 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.674 2.573 -13.029 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.975 2.889 -10.379 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.615 3.299 -12.059 1.00 0.00 H new ATOM 671 N GLU A 42 1.502 -0.882 -5.571 1.00 0.00 N ATOM 672 CA GLU A 42 2.731 -1.524 -5.123 1.00 0.00 C ATOM 673 C GLU A 42 2.580 -2.069 -3.707 1.00 0.00 C ATOM 674 O GLU A 42 3.276 -3.005 -3.316 1.00 0.00 O ATOM 675 CB GLU A 42 3.899 -0.538 -5.182 1.00 0.00 C ATOM 676 CG GLU A 42 5.259 -1.211 -5.261 1.00 0.00 C ATOM 677 CD GLU A 42 6.395 -0.216 -5.408 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.137 0.914 -5.873 1.00 0.00 O ATOM 679 OE2 GLU A 42 7.540 -0.567 -5.055 1.00 0.00 O ATOM 0 H GLU A 42 1.471 0.125 -5.412 1.00 0.00 H new ATOM 0 HA GLU A 42 2.936 -2.360 -5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.773 0.111 -6.049 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.870 0.101 -4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.418 -1.808 -4.363 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.271 -1.899 -6.107 1.00 0.00 H new ATOM 686 N LEU A 43 1.665 -1.485 -2.940 1.00 0.00 N ATOM 687 CA LEU A 43 1.430 -1.932 -1.574 1.00 0.00 C ATOM 688 C LEU A 43 0.476 -3.120 -1.556 1.00 0.00 C ATOM 689 O LEU A 43 0.473 -3.912 -0.614 1.00 0.00 O ATOM 690 CB LEU A 43 0.880 -0.788 -0.714 1.00 0.00 C ATOM 691 CG LEU A 43 -0.435 -0.170 -1.194 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.595 -1.135 -0.998 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.699 1.138 -0.463 1.00 0.00 C ATOM 0 H LEU A 43 1.078 -0.706 -3.240 1.00 0.00 H new ATOM 0 HA LEU A 43 2.383 -2.249 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.737 -1.158 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.633 -0.001 -0.664 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.347 0.036 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.517 -0.671 -1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.410 -2.047 -1.566 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.690 -1.380 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.637 1.568 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.764 0.949 0.609 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.115 1.835 -0.660 1.00 0.00 H new ATOM 705 N PHE A 44 -0.327 -3.247 -2.609 1.00 0.00 N ATOM 706 CA PHE A 44 -1.270 -4.349 -2.713 1.00 0.00 C ATOM 707 C PHE A 44 -0.529 -5.642 -3.033 1.00 0.00 C ATOM 708 O PHE A 44 -0.929 -6.722 -2.600 1.00 0.00 O ATOM 709 CB PHE A 44 -2.333 -4.039 -3.781 1.00 0.00 C ATOM 710 CG PHE A 44 -2.482 -5.098 -4.840 1.00 0.00 C ATOM 711 CD1 PHE A 44 -1.528 -5.238 -5.834 1.00 0.00 C ATOM 712 CD2 PHE A 44 -3.571 -5.954 -4.836 1.00 0.00 C ATOM 713 CE1 PHE A 44 -1.659 -6.210 -6.808 1.00 0.00 C ATOM 714 CE2 PHE A 44 -3.707 -6.929 -5.806 1.00 0.00 C ATOM 715 CZ PHE A 44 -2.750 -7.057 -6.793 1.00 0.00 C ATOM 0 H PHE A 44 -0.341 -2.601 -3.398 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.779 -4.476 -1.758 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.295 -3.899 -3.288 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.081 -3.094 -4.263 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.672 -4.580 -5.848 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -4.322 -5.858 -4.066 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.910 -6.307 -7.580 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.561 -7.590 -5.792 1.00 0.00 H new ATOM 0 HZ PHE A 44 -2.854 -7.818 -7.552 1.00 0.00 H new ATOM 725 N LYS A 45 0.561 -5.523 -3.788 1.00 0.00 N ATOM 726 CA LYS A 45 1.358 -6.686 -4.151 1.00 0.00 C ATOM 727 C LYS A 45 1.945 -7.345 -2.905 1.00 0.00 C ATOM 728 O LYS A 45 2.309 -8.520 -2.928 1.00 0.00 O ATOM 729 CB LYS A 45 2.476 -6.295 -5.120 1.00 0.00 C ATOM 730 CG LYS A 45 3.548 -5.414 -4.496 1.00 0.00 C ATOM 731 CD LYS A 45 4.930 -6.031 -4.633 1.00 0.00 C ATOM 732 CE LYS A 45 5.648 -5.522 -5.873 1.00 0.00 C ATOM 733 NZ LYS A 45 5.553 -6.485 -7.004 1.00 0.00 N ATOM 0 H LYS A 45 0.909 -4.638 -4.157 1.00 0.00 H new ATOM 0 HA LYS A 45 0.705 -7.403 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.943 -7.201 -5.506 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.040 -5.773 -5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.538 -4.434 -4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.322 -5.257 -3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.522 -5.799 -3.748 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.842 -7.116 -4.682 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.220 -4.566 -6.174 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.697 -5.342 -5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.055 -6.101 -7.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.984 -7.390 -6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.553 -6.638 -7.247 1.00 0.00 H new ATOM 747 N LEU A 46 2.021 -6.585 -1.812 1.00 0.00 N ATOM 748 CA LEU A 46 2.549 -7.106 -0.561 1.00 0.00 C ATOM 749 C LEU A 46 1.687 -8.263 -0.073 1.00 0.00 C ATOM 750 O LEU A 46 2.198 -9.289 0.377 1.00 0.00 O ATOM 751 CB LEU A 46 2.597 -5.999 0.497 1.00 0.00 C ATOM 752 CG LEU A 46 3.989 -5.694 1.050 1.00 0.00 C ATOM 753 CD1 LEU A 46 4.906 -5.205 -0.059 1.00 0.00 C ATOM 754 CD2 LEU A 46 3.904 -4.665 2.170 1.00 0.00 C ATOM 0 H LEU A 46 1.723 -5.610 -1.772 1.00 0.00 H new ATOM 0 HA LEU A 46 3.563 -7.469 -0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.186 -5.086 0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.947 -6.280 1.325 1.00 0.00 H new ATOM 0 HG LEU A 46 4.407 -6.613 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.893 -4.992 0.352 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.991 -5.974 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.493 -4.297 -0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.904 -4.460 2.552 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.466 -3.744 1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.281 -5.054 2.975 1.00 0.00 H new ATOM 766 N LYS A 47 0.371 -8.088 -0.173 1.00 0.00 N ATOM 767 CA LYS A 47 -0.573 -9.115 0.253 1.00 0.00 C ATOM 768 C LYS A 47 -0.279 -10.444 -0.435 1.00 0.00 C ATOM 769 O LYS A 47 -0.283 -11.497 0.200 1.00 0.00 O ATOM 770 CB LYS A 47 -2.008 -8.673 -0.049 1.00 0.00 C ATOM 771 CG LYS A 47 -2.932 -8.739 1.157 1.00 0.00 C ATOM 772 CD LYS A 47 -3.957 -7.618 1.136 1.00 0.00 C ATOM 773 CE LYS A 47 -3.407 -6.349 1.767 1.00 0.00 C ATOM 774 NZ LYS A 47 -2.800 -5.443 0.755 1.00 0.00 N ATOM 0 H LYS A 47 -0.064 -7.244 -0.546 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.462 -9.254 1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.992 -7.651 -0.429 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.414 -9.301 -0.842 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.444 -9.701 1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.343 -8.677 2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.255 -7.415 0.107 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.853 -7.933 1.671 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.209 -5.826 2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.659 -6.611 2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.794 -4.469 1.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.825 -5.746 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.357 -5.480 -0.122 1.00 0.00 H new ATOM 788 N GLN A 48 -0.021 -10.385 -1.739 1.00 0.00 N ATOM 789 CA GLN A 48 0.280 -11.584 -2.512 1.00 0.00 C ATOM 790 C GLN A 48 1.513 -12.284 -1.957 1.00 0.00 C ATOM 791 O GLN A 48 1.575 -13.512 -1.909 1.00 0.00 O ATOM 792 CB GLN A 48 0.496 -11.228 -3.984 1.00 0.00 C ATOM 793 CG GLN A 48 -0.649 -10.436 -4.594 1.00 0.00 C ATOM 794 CD GLN A 48 -1.978 -11.159 -4.490 1.00 0.00 C ATOM 795 OE1 GLN A 48 -2.132 -12.274 -4.988 1.00 0.00 O ATOM 796 NE2 GLN A 48 -2.947 -10.526 -3.839 1.00 0.00 N ATOM 0 H GLN A 48 -0.015 -9.521 -2.281 1.00 0.00 H new ATOM 0 HA GLN A 48 -0.569 -12.263 -2.435 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.416 -10.651 -4.078 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.636 -12.146 -4.554 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -0.725 -9.470 -4.094 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.429 -10.236 -5.643 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -2.776 -9.602 -3.442 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.863 -10.963 -3.736 1.00 0.00 H new ATOM 805 N MET A 49 2.490 -11.493 -1.526 1.00 0.00 N ATOM 806 CA MET A 49 3.718 -12.041 -0.960 1.00 0.00 C ATOM 807 C MET A 49 3.446 -12.587 0.435 1.00 0.00 C ATOM 808 O MET A 49 3.944 -13.649 0.809 1.00 0.00 O ATOM 809 CB MET A 49 4.818 -10.973 -0.892 1.00 0.00 C ATOM 810 CG MET A 49 4.687 -9.879 -1.940 1.00 0.00 C ATOM 811 SD MET A 49 6.270 -9.125 -2.361 1.00 0.00 S ATOM 812 CE MET A 49 5.954 -7.415 -1.930 1.00 0.00 C ATOM 0 H MET A 49 2.456 -10.474 -1.557 1.00 0.00 H new ATOM 0 HA MET A 49 4.061 -12.848 -1.608 1.00 0.00 H new ATOM 0 HB2 MET A 49 4.806 -10.516 0.098 1.00 0.00 H new ATOM 0 HB3 MET A 49 5.788 -11.458 -1.007 1.00 0.00 H new ATOM 0 HG2 MET A 49 4.237 -10.297 -2.841 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.009 -9.109 -1.573 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.681 -6.774 -2.429 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.948 -7.139 -2.248 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.040 -7.290 -0.851 1.00 0.00 H new ATOM 822 N TYR A 50 2.643 -11.851 1.196 1.00 0.00 N ATOM 823 CA TYR A 50 2.289 -12.254 2.550 1.00 0.00 C ATOM 824 C TYR A 50 1.475 -13.543 2.535 1.00 0.00 C ATOM 825 O TYR A 50 1.536 -14.339 3.472 1.00 0.00 O ATOM 826 CB TYR A 50 1.500 -11.142 3.241 1.00 0.00 C ATOM 827 CG TYR A 50 2.357 -9.973 3.667 1.00 0.00 C ATOM 828 CD1 TYR A 50 3.326 -10.124 4.651 1.00 0.00 C ATOM 829 CD2 TYR A 50 2.201 -8.720 3.085 1.00 0.00 C ATOM 830 CE1 TYR A 50 4.115 -9.060 5.043 1.00 0.00 C ATOM 831 CE2 TYR A 50 2.986 -7.653 3.473 1.00 0.00 C ATOM 832 CZ TYR A 50 3.942 -7.827 4.452 1.00 0.00 C ATOM 833 OH TYR A 50 4.726 -6.765 4.839 1.00 0.00 O ATOM 0 H TYR A 50 2.225 -10.970 0.896 1.00 0.00 H new ATOM 0 HA TYR A 50 3.209 -12.435 3.106 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.722 -10.785 2.566 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.998 -11.553 4.117 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.465 -11.088 5.117 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.454 -8.579 2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 50 4.864 -9.194 5.809 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.852 -6.686 3.012 1.00 0.00 H new ATOM 0 HH TYR A 50 5.526 -6.726 4.274 1.00 0.00 H new ATOM 843 N GLY A 51 0.713 -13.744 1.464 1.00 0.00 N ATOM 844 CA GLY A 51 -0.100 -14.940 1.346 1.00 0.00 C ATOM 845 C GLY A 51 0.731 -16.182 1.089 1.00 0.00 C ATOM 846 O GLY A 51 0.313 -17.294 1.412 1.00 0.00 O ATOM 0 H GLY A 51 0.644 -13.100 0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -0.677 -15.075 2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.816 -14.811 0.534 1.00 0.00 H new ATOM 850 N LYS A 52 1.910 -15.993 0.504 1.00 0.00 N ATOM 851 CA LYS A 52 2.802 -17.106 0.202 1.00 0.00 C ATOM 852 C LYS A 52 4.172 -16.896 0.840 1.00 0.00 C ATOM 853 O LYS A 52 5.186 -17.367 0.323 1.00 0.00 O ATOM 854 CB LYS A 52 2.951 -17.270 -1.311 1.00 0.00 C ATOM 855 CG LYS A 52 1.703 -17.808 -1.991 1.00 0.00 C ATOM 856 CD LYS A 52 1.559 -19.308 -1.786 1.00 0.00 C ATOM 857 CE LYS A 52 2.070 -20.085 -2.988 1.00 0.00 C ATOM 858 NZ LYS A 52 1.294 -21.336 -3.210 1.00 0.00 N ATOM 0 H LYS A 52 2.269 -15.079 0.230 1.00 0.00 H new ATOM 0 HA LYS A 52 2.364 -18.013 0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.206 -16.305 -1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.784 -17.943 -1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.824 -17.300 -1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.745 -17.588 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.110 -19.609 -0.895 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.512 -19.554 -1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.011 -19.458 -3.878 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.122 -20.331 -2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.673 -21.837 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.371 -21.946 -2.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.295 -21.100 -3.376 1.00 0.00 H new ATOM 872 N ALA A 53 4.197 -16.188 1.964 1.00 0.00 N ATOM 873 CA ALA A 53 5.444 -15.917 2.670 1.00 0.00 C ATOM 874 C ALA A 53 5.445 -16.563 4.051 1.00 0.00 C ATOM 875 O ALA A 53 6.474 -17.052 4.517 1.00 0.00 O ATOM 876 CB ALA A 53 5.667 -14.417 2.789 1.00 0.00 C ATOM 0 H ALA A 53 3.368 -15.791 2.406 1.00 0.00 H new ATOM 0 HA ALA A 53 6.261 -16.351 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.601 -14.229 3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.719 -13.977 1.793 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.841 -13.969 3.341 1.00 0.00 H new ATOM 882 N ASP A 54 4.286 -16.562 4.703 1.00 0.00 N ATOM 883 CA ASP A 54 4.156 -17.147 6.033 1.00 0.00 C ATOM 884 C ASP A 54 5.034 -16.410 7.039 1.00 0.00 C ATOM 885 O ASP A 54 5.601 -17.019 7.946 1.00 0.00 O ATOM 886 CB ASP A 54 4.531 -18.630 6.000 1.00 0.00 C ATOM 887 CG ASP A 54 3.705 -19.456 6.968 1.00 0.00 C ATOM 888 OD1 ASP A 54 4.109 -19.571 8.144 1.00 0.00 O ATOM 889 OD2 ASP A 54 2.657 -19.989 6.549 1.00 0.00 O ATOM 0 H ASP A 54 3.424 -16.163 4.332 1.00 0.00 H new ATOM 0 HA ASP A 54 3.116 -17.050 6.346 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.394 -19.014 4.989 1.00 0.00 H new ATOM 0 HB3 ASP A 54 5.588 -18.740 6.242 1.00 0.00 H new ATOM 894 N MET A 55 5.142 -15.096 6.871 1.00 0.00 N ATOM 895 CA MET A 55 5.950 -14.275 7.764 1.00 0.00 C ATOM 896 C MET A 55 7.416 -14.692 7.711 1.00 0.00 C ATOM 897 O MET A 55 7.898 -15.418 8.581 1.00 0.00 O ATOM 898 CB MET A 55 5.431 -14.379 9.200 1.00 0.00 C ATOM 899 CG MET A 55 3.946 -14.084 9.332 1.00 0.00 C ATOM 900 SD MET A 55 3.610 -12.344 9.664 1.00 0.00 S ATOM 901 CE MET A 55 3.887 -11.631 8.045 1.00 0.00 C ATOM 0 H MET A 55 4.680 -14.577 6.124 1.00 0.00 H new ATOM 0 HA MET A 55 5.872 -13.240 7.431 1.00 0.00 H new ATOM 0 HB2 MET A 55 5.629 -15.382 9.577 1.00 0.00 H new ATOM 0 HB3 MET A 55 5.988 -13.686 9.830 1.00 0.00 H new ATOM 0 HG2 MET A 55 3.438 -14.379 8.414 1.00 0.00 H new ATOM 0 HG3 MET A 55 3.529 -14.690 10.136 1.00 0.00 H new ATOM 0 HE1 MET A 55 3.179 -10.819 7.879 1.00 0.00 H new ATOM 0 HE2 MET A 55 4.904 -11.243 7.987 1.00 0.00 H new ATOM 0 HE3 MET A 55 3.747 -12.396 7.282 1.00 0.00 H new ATOM 911 N ASN A 56 8.121 -14.229 6.683 1.00 0.00 N ATOM 912 CA ASN A 56 9.533 -14.554 6.516 1.00 0.00 C ATOM 913 C ASN A 56 10.217 -13.552 5.590 1.00 0.00 C ATOM 914 O ASN A 56 11.175 -13.889 4.896 1.00 0.00 O ATOM 915 CB ASN A 56 9.688 -15.970 5.957 1.00 0.00 C ATOM 916 CG ASN A 56 9.056 -16.125 4.588 1.00 0.00 C ATOM 917 OD1 ASN A 56 8.501 -15.175 4.037 1.00 0.00 O ATOM 918 ND2 ASN A 56 9.138 -17.329 4.032 1.00 0.00 N ATOM 0 H ASN A 56 7.737 -13.628 5.954 1.00 0.00 H new ATOM 0 HA ASN A 56 10.011 -14.502 7.494 1.00 0.00 H new ATOM 0 HB2 ASN A 56 10.747 -16.219 5.895 1.00 0.00 H new ATOM 0 HB3 ASN A 56 9.233 -16.681 6.646 1.00 0.00 H new ATOM 0 HD21 ASN A 56 8.731 -17.494 3.111 1.00 0.00 H new ATOM 0 HD22 ASN A 56 9.608 -18.088 4.526 1.00 0.00 H new ATOM 925 N THR A 57 9.719 -12.320 5.588 1.00 0.00 N ATOM 926 CA THR A 57 10.284 -11.269 4.749 1.00 0.00 C ATOM 927 C THR A 57 10.193 -9.911 5.439 1.00 0.00 C ATOM 928 O THR A 57 11.157 -9.147 5.456 1.00 0.00 O ATOM 929 CB THR A 57 9.568 -11.223 3.395 1.00 0.00 C ATOM 930 OG1 THR A 57 9.781 -9.976 2.755 1.00 0.00 O ATOM 931 CG2 THR A 57 8.072 -11.436 3.494 1.00 0.00 C ATOM 0 H THR A 57 8.926 -12.025 6.157 1.00 0.00 H new ATOM 0 HA THR A 57 11.337 -11.499 4.584 1.00 0.00 H new ATOM 0 HB THR A 57 9.997 -12.043 2.819 1.00 0.00 H new ATOM 0 HG1 THR A 57 8.977 -9.422 2.842 1.00 0.00 H new ATOM 0 HG21 THR A 57 7.631 -11.391 2.498 1.00 0.00 H new ATOM 0 HG22 THR A 57 7.872 -12.412 3.935 1.00 0.00 H new ATOM 0 HG23 THR A 57 7.634 -10.659 4.120 1.00 0.00 H new ATOM 939 N PHE A 58 9.029 -9.618 6.009 1.00 0.00 N ATOM 940 CA PHE A 58 8.815 -8.352 6.703 1.00 0.00 C ATOM 941 C PHE A 58 8.827 -8.556 8.216 1.00 0.00 C ATOM 942 O PHE A 58 8.763 -9.687 8.698 1.00 0.00 O ATOM 943 CB PHE A 58 7.490 -7.726 6.267 1.00 0.00 C ATOM 944 CG PHE A 58 7.419 -7.444 4.794 1.00 0.00 C ATOM 945 CD1 PHE A 58 7.903 -6.252 4.279 1.00 0.00 C ATOM 946 CD2 PHE A 58 6.871 -8.372 3.924 1.00 0.00 C ATOM 947 CE1 PHE A 58 7.842 -5.991 2.923 1.00 0.00 C ATOM 948 CE2 PHE A 58 6.806 -8.117 2.568 1.00 0.00 C ATOM 949 CZ PHE A 58 7.291 -6.925 2.067 1.00 0.00 C ATOM 0 H PHE A 58 8.220 -10.239 6.004 1.00 0.00 H new ATOM 0 HA PHE A 58 9.629 -7.676 6.440 1.00 0.00 H new ATOM 0 HB2 PHE A 58 6.674 -8.394 6.541 1.00 0.00 H new ATOM 0 HB3 PHE A 58 7.338 -6.796 6.815 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.333 -5.518 4.945 1.00 0.00 H new ATOM 0 HD2 PHE A 58 6.490 -9.306 4.310 1.00 0.00 H new ATOM 0 HE1 PHE A 58 8.224 -5.059 2.534 1.00 0.00 H new ATOM 0 HE2 PHE A 58 6.376 -8.849 1.900 1.00 0.00 H new ATOM 0 HZ PHE A 58 7.240 -6.723 1.007 1.00 0.00 H new ATOM 959 N PRO A 59 8.917 -7.460 8.990 1.00 0.00 N ATOM 960 CA PRO A 59 8.946 -7.518 10.455 1.00 0.00 C ATOM 961 C PRO A 59 7.579 -7.829 11.065 1.00 0.00 C ATOM 962 O PRO A 59 7.133 -7.147 11.987 1.00 0.00 O ATOM 963 CB PRO A 59 9.405 -6.107 10.870 1.00 0.00 C ATOM 964 CG PRO A 59 9.784 -5.409 9.602 1.00 0.00 C ATOM 965 CD PRO A 59 9.010 -6.080 8.507 1.00 0.00 C ATOM 0 HA PRO A 59 9.600 -8.316 10.806 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.607 -5.573 11.386 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.251 -6.157 11.556 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.543 -4.347 9.655 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.857 -5.483 9.422 1.00 0.00 H new ATOM 0 HD2 PRO A 59 8.027 -5.630 8.370 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.525 -6.019 7.548 1.00 0.00 H new ATOM 973 N ASN A 60 6.918 -8.865 10.552 1.00 0.00 N ATOM 974 CA ASN A 60 5.607 -9.263 11.053 1.00 0.00 C ATOM 975 C ASN A 60 4.646 -8.079 11.075 1.00 0.00 C ATOM 976 O ASN A 60 3.899 -7.890 12.035 1.00 0.00 O ATOM 977 CB ASN A 60 5.737 -9.856 12.459 1.00 0.00 C ATOM 978 CG ASN A 60 6.068 -11.336 12.433 1.00 0.00 C ATOM 979 OD1 ASN A 60 5.372 -12.150 13.041 1.00 0.00 O ATOM 980 ND2 ASN A 60 7.135 -11.691 11.727 1.00 0.00 N ATOM 0 H ASN A 60 7.270 -9.443 9.789 1.00 0.00 H new ATOM 0 HA ASN A 60 5.203 -10.019 10.380 1.00 0.00 H new ATOM 0 HB2 ASN A 60 6.514 -9.322 13.005 1.00 0.00 H new ATOM 0 HB3 ASN A 60 4.804 -9.704 13.002 1.00 0.00 H new ATOM 0 HD21 ASN A 60 7.407 -12.673 11.673 1.00 0.00 H new ATOM 0 HD22 ASN A 60 7.683 -10.982 11.239 1.00 0.00 H new ATOM 987 N PHE A 61 4.671 -7.284 10.011 1.00 0.00 N ATOM 988 CA PHE A 61 3.802 -6.117 9.909 1.00 0.00 C ATOM 989 C PHE A 61 4.103 -5.124 11.029 1.00 0.00 C ATOM 990 O PHE A 61 3.646 -5.289 12.160 1.00 0.00 O ATOM 991 CB PHE A 61 2.329 -6.549 9.957 1.00 0.00 C ATOM 992 CG PHE A 61 1.369 -5.421 10.222 1.00 0.00 C ATOM 993 CD1 PHE A 61 0.839 -4.682 9.177 1.00 0.00 C ATOM 994 CD2 PHE A 61 0.995 -5.104 11.519 1.00 0.00 C ATOM 995 CE1 PHE A 61 -0.043 -3.646 9.420 1.00 0.00 C ATOM 996 CE2 PHE A 61 0.113 -4.071 11.768 1.00 0.00 C ATOM 997 CZ PHE A 61 -0.407 -3.340 10.717 1.00 0.00 C ATOM 0 H PHE A 61 5.283 -7.426 9.207 1.00 0.00 H new ATOM 0 HA PHE A 61 3.992 -5.625 8.955 1.00 0.00 H new ATOM 0 HB2 PHE A 61 2.068 -7.020 9.009 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.208 -7.305 10.732 1.00 0.00 H new ATOM 0 HD1 PHE A 61 1.118 -4.918 8.161 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.398 -5.672 12.344 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -0.447 -3.076 8.596 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -0.170 -3.835 12.783 1.00 0.00 H new ATOM 0 HZ PHE A 61 -1.096 -2.531 10.909 1.00 0.00 H new