USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 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 4 GLN : amide:sc= -1.37 K(o=-1.4,f=-8.4!) USER MOD Single : A 5 THR OG1 : rot -100:sc= -0.2 USER MOD Single : A 9 ASN : amide:sc= -2.87! C(o=-2.9!,f=-13!) USER MOD Single : A 10 SER OG : rot -140:sc= -2.57! USER MOD Single : A 11 ASN : amide:sc= -0.307 K(o=-0.31,f=-3.5!) USER MOD Single : A 16 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-2.6!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= 1.05 F(o=0,f=1) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.27) USER MOD Single : A 24 HIS : no HD1:sc= -0.0932 X(o=-0.093,f=-0.28) USER MOD Single : A 25 ASN : amide:sc= -3.3! C(o=-3.3!,f=-6.9!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0923 USER MOD Single : A 30 THR OG1 : rot -140:sc= -0.527 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -147:sc= -0.187 (180deg=-1.38) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 140:sc= -0.071 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.546 K(o=-0.55,f=-2.5!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.0531 K(o=-0.053,f=-1.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.324 -3.772 -9.636 1.00 0.00 N ATOM 39 CA VAL A 3 -0.961 -5.183 -9.322 1.00 0.00 C ATOM 40 C VAL A 3 -1.754 -5.668 -8.106 1.00 0.00 C ATOM 41 O VAL A 3 -2.037 -4.914 -7.193 1.00 0.00 O ATOM 42 CB VAL A 3 0.538 -5.154 -9.016 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.780 -4.391 -7.711 1.00 0.00 C ATOM 44 CG2 VAL A 3 1.056 -6.587 -8.874 1.00 0.00 C ATOM 0 HA VAL A 3 -1.189 -5.863 -10.143 1.00 0.00 H new ATOM 0 HB VAL A 3 1.065 -4.655 -9.829 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.848 -4.371 -7.494 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.411 -3.370 -7.812 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.253 -4.888 -6.896 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.124 -6.568 -8.656 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.528 -7.086 -8.061 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.885 -7.129 -9.804 1.00 0.00 H new ATOM 54 N GLN A 4 -2.116 -6.921 -8.086 1.00 0.00 N ATOM 55 CA GLN A 4 -2.894 -7.451 -6.930 1.00 0.00 C ATOM 56 C GLN A 4 -1.948 -8.020 -5.872 1.00 0.00 C ATOM 57 O GLN A 4 -0.856 -8.458 -6.172 1.00 0.00 O ATOM 58 CB GLN A 4 -3.767 -8.562 -7.513 1.00 0.00 C ATOM 59 CG GLN A 4 -5.214 -8.365 -7.057 1.00 0.00 C ATOM 60 CD GLN A 4 -5.511 -9.298 -5.881 1.00 0.00 C ATOM 61 OE1 GLN A 4 -4.827 -9.269 -4.877 1.00 0.00 O ATOM 62 NE2 GLN A 4 -6.511 -10.132 -5.965 1.00 0.00 N ATOM 0 H GLN A 4 -1.908 -7.600 -8.818 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.488 -6.676 -6.445 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.712 -8.549 -8.602 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.401 -9.536 -7.187 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.375 -7.328 -6.762 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.897 -8.572 -7.881 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.085 -10.156 -6.808 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.718 -10.759 -5.188 1.00 0.00 H new ATOM 71 N THR A 5 -2.363 -8.025 -4.636 1.00 0.00 N ATOM 72 CA THR A 5 -1.489 -8.578 -3.560 1.00 0.00 C ATOM 73 C THR A 5 -2.273 -9.561 -2.696 1.00 0.00 C ATOM 74 O THR A 5 -3.483 -9.651 -2.772 1.00 0.00 O ATOM 75 CB THR A 5 -1.020 -7.387 -2.712 1.00 0.00 C ATOM 76 OG1 THR A 5 -0.915 -7.795 -1.355 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.007 -6.217 -2.811 1.00 0.00 C ATOM 0 H THR A 5 -3.267 -7.671 -4.323 1.00 0.00 H new ATOM 0 HA THR A 5 -0.641 -9.114 -3.985 1.00 0.00 H new ATOM 0 HB THR A 5 -0.052 -7.055 -3.086 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.708 -7.498 -0.862 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.650 -5.387 -2.201 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.087 -5.896 -3.849 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.986 -6.536 -2.453 1.00 0.00 H new ATOM 85 N ARG A 6 -1.586 -10.300 -1.876 1.00 0.00 N ATOM 86 CA ARG A 6 -2.280 -11.286 -0.999 1.00 0.00 C ATOM 87 C ARG A 6 -1.341 -11.754 0.113 1.00 0.00 C ATOM 88 O ARG A 6 -1.137 -12.935 0.313 1.00 0.00 O ATOM 89 CB ARG A 6 -2.643 -12.450 -1.921 1.00 0.00 C ATOM 90 CG ARG A 6 -3.340 -13.544 -1.111 1.00 0.00 C ATOM 91 CD ARG A 6 -4.622 -13.969 -1.829 1.00 0.00 C ATOM 92 NE ARG A 6 -4.490 -15.442 -2.004 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.143 -15.933 -3.163 1.00 0.00 C ATOM 94 NH1 ARG A 6 -4.805 -15.600 -4.236 1.00 0.00 N ATOM 95 NH2 ARG A 6 -3.134 -16.756 -3.247 1.00 0.00 N ATOM 0 H ARG A 6 -0.572 -10.266 -1.773 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.159 -10.862 -0.514 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.296 -12.103 -2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.745 -12.848 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.677 -14.401 -0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.574 -13.178 -0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.506 -13.718 -1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.723 -13.464 -2.790 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.671 -16.067 -1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.593 -14.956 -4.170 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.534 -15.983 -5.142 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.616 -17.016 -2.407 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.863 -17.140 -4.152 1.00 0.00 H new ATOM 109 N GLY A 7 -0.766 -10.836 0.835 1.00 0.00 N ATOM 110 CA GLY A 7 0.164 -11.224 1.933 1.00 0.00 C ATOM 111 C GLY A 7 -0.050 -10.301 3.133 1.00 0.00 C ATOM 112 O GLY A 7 -0.011 -10.727 4.271 1.00 0.00 O ATOM 0 H GLY A 7 -0.899 -9.832 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.010 -12.260 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.196 -11.158 1.590 1.00 0.00 H new ATOM 116 N GLY A 8 -0.276 -9.039 2.890 1.00 0.00 N ATOM 117 CA GLY A 8 -0.492 -8.090 4.017 1.00 0.00 C ATOM 118 C GLY A 8 -1.679 -8.560 4.857 1.00 0.00 C ATOM 119 O GLY A 8 -1.627 -9.585 5.507 1.00 0.00 O ATOM 0 H GLY A 8 -0.320 -8.625 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.404 -8.032 4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.679 -7.088 3.632 1.00 0.00 H new ATOM 123 N ASN A 9 -2.748 -7.816 4.852 1.00 0.00 N ATOM 124 CA ASN A 9 -3.941 -8.218 5.653 1.00 0.00 C ATOM 125 C ASN A 9 -5.230 -7.956 4.867 1.00 0.00 C ATOM 126 O ASN A 9 -6.276 -7.717 5.437 1.00 0.00 O ATOM 127 CB ASN A 9 -3.898 -7.354 6.911 1.00 0.00 C ATOM 128 CG ASN A 9 -3.460 -5.947 6.548 1.00 0.00 C ATOM 129 OD1 ASN A 9 -3.830 -5.424 5.515 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.679 -5.310 7.356 1.00 0.00 N ATOM 0 H ASN A 9 -2.849 -6.946 4.329 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.927 -9.281 5.892 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.881 -7.330 7.381 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -3.208 -7.785 7.637 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.371 -4.365 7.128 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.371 -5.752 8.222 1.00 0.00 H new ATOM 137 N SER A 10 -5.165 -7.998 3.564 1.00 0.00 N ATOM 138 CA SER A 10 -6.391 -7.750 2.749 1.00 0.00 C ATOM 139 C SER A 10 -7.116 -9.068 2.466 1.00 0.00 C ATOM 140 O SER A 10 -8.159 -9.093 1.845 1.00 0.00 O ATOM 141 CB SER A 10 -5.886 -7.127 1.448 1.00 0.00 C ATOM 142 OG SER A 10 -5.674 -8.150 0.487 1.00 0.00 O ATOM 0 H SER A 10 -4.319 -8.193 3.029 1.00 0.00 H new ATOM 0 HA SER A 10 -7.101 -7.101 3.262 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.611 -6.405 1.073 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.958 -6.584 1.628 1.00 0.00 H new ATOM 0 HG SER A 10 -4.855 -7.960 -0.017 1.00 0.00 H new ATOM 148 N ASN A 11 -6.570 -10.161 2.918 1.00 0.00 N ATOM 149 CA ASN A 11 -7.228 -11.477 2.677 1.00 0.00 C ATOM 150 C ASN A 11 -7.506 -11.664 1.183 1.00 0.00 C ATOM 151 O ASN A 11 -8.399 -12.390 0.794 1.00 0.00 O ATOM 152 CB ASN A 11 -8.537 -11.412 3.460 1.00 0.00 C ATOM 153 CG ASN A 11 -8.465 -12.366 4.654 1.00 0.00 C ATOM 154 OD1 ASN A 11 -7.551 -13.158 4.758 1.00 0.00 O ATOM 155 ND2 ASN A 11 -9.398 -12.321 5.565 1.00 0.00 N ATOM 0 H ASN A 11 -5.697 -10.202 3.444 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.605 -12.314 2.991 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.717 -10.394 3.805 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.373 -11.682 2.815 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.360 -12.952 6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.166 -11.655 5.477 1.00 0.00 H new ATOM 162 N GLY A 12 -6.749 -11.015 0.342 1.00 0.00 N ATOM 163 CA GLY A 12 -6.971 -11.156 -1.124 1.00 0.00 C ATOM 164 C GLY A 12 -7.512 -9.839 -1.688 1.00 0.00 C ATOM 165 O GLY A 12 -8.679 -9.721 -2.003 1.00 0.00 O ATOM 0 H GLY A 12 -5.986 -10.393 0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.037 -11.420 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.676 -11.964 -1.320 1.00 0.00 H new ATOM 169 N ALA A 13 -6.673 -8.848 -1.816 1.00 0.00 N ATOM 170 CA ALA A 13 -7.142 -7.540 -2.358 1.00 0.00 C ATOM 171 C ALA A 13 -6.065 -6.921 -3.253 1.00 0.00 C ATOM 172 O ALA A 13 -4.904 -7.274 -3.178 1.00 0.00 O ATOM 173 CB ALA A 13 -7.384 -6.666 -1.128 1.00 0.00 C ATOM 0 H ALA A 13 -5.684 -8.887 -1.569 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.040 -7.644 -2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.732 -5.683 -1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.138 -7.132 -0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.454 -6.559 -0.569 1.00 0.00 H new ATOM 179 N LEU A 14 -6.439 -6.001 -4.100 1.00 0.00 N ATOM 180 CA LEU A 14 -5.435 -5.361 -4.999 1.00 0.00 C ATOM 181 C LEU A 14 -4.995 -4.013 -4.423 1.00 0.00 C ATOM 182 O LEU A 14 -5.709 -3.388 -3.665 1.00 0.00 O ATOM 183 CB LEU A 14 -6.166 -5.159 -6.328 1.00 0.00 C ATOM 184 CG LEU A 14 -5.147 -4.852 -7.428 1.00 0.00 C ATOM 185 CD1 LEU A 14 -5.336 -5.832 -8.587 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.356 -3.422 -7.931 1.00 0.00 C ATOM 0 H LEU A 14 -7.396 -5.665 -4.209 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.537 -5.968 -5.114 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.734 -6.054 -6.583 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.881 -4.341 -6.241 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.138 -4.954 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.610 -5.613 -9.370 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.188 -6.851 -8.230 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.344 -5.731 -8.988 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.631 -3.202 -8.714 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.365 -3.321 -8.332 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.222 -2.723 -7.106 1.00 0.00 H new ATOM 198 N CYS A 15 -3.826 -3.555 -4.784 1.00 0.00 N ATOM 199 CA CYS A 15 -3.352 -2.243 -4.259 1.00 0.00 C ATOM 200 C CYS A 15 -4.127 -1.112 -4.944 1.00 0.00 C ATOM 201 O CYS A 15 -4.587 -1.252 -6.060 1.00 0.00 O ATOM 202 CB CYS A 15 -1.852 -2.203 -4.608 1.00 0.00 C ATOM 203 SG CYS A 15 -1.308 -0.514 -5.000 1.00 0.00 S ATOM 0 H CYS A 15 -3.182 -4.030 -5.416 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.509 -2.121 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.271 -2.589 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.657 -2.856 -5.458 1.00 0.00 H new ATOM 208 N HIS A 16 -4.270 0.007 -4.291 1.00 0.00 N ATOM 209 CA HIS A 16 -5.010 1.136 -4.925 1.00 0.00 C ATOM 210 C HIS A 16 -4.457 2.481 -4.458 1.00 0.00 C ATOM 211 O HIS A 16 -3.755 2.580 -3.471 1.00 0.00 O ATOM 212 CB HIS A 16 -6.476 0.961 -4.505 1.00 0.00 C ATOM 213 CG HIS A 16 -7.161 2.301 -4.378 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.045 3.089 -3.242 1.00 0.00 N ATOM 215 CD2 HIS A 16 -7.962 3.005 -5.242 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.759 4.210 -3.453 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.339 4.210 -4.657 1.00 0.00 N ATOM 0 H HIS A 16 -3.911 0.189 -3.354 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.905 1.126 -6.010 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.999 0.348 -5.240 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.526 0.430 -3.554 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.255 2.674 -6.227 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.852 5.012 -2.736 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -8.930 4.937 -5.060 1.00 0.00 H new ATOM 225 N PHE A 17 -4.789 3.511 -5.177 1.00 0.00 N ATOM 226 CA PHE A 17 -4.313 4.881 -4.813 1.00 0.00 C ATOM 227 C PHE A 17 -5.341 5.925 -5.263 1.00 0.00 C ATOM 228 O PHE A 17 -6.171 5.647 -6.106 1.00 0.00 O ATOM 229 CB PHE A 17 -2.978 5.100 -5.551 1.00 0.00 C ATOM 230 CG PHE A 17 -2.801 4.093 -6.665 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.430 2.781 -6.361 1.00 0.00 C ATOM 232 CD2 PHE A 17 -3.006 4.473 -7.997 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.263 1.843 -7.387 1.00 0.00 C ATOM 234 CE2 PHE A 17 -2.838 3.536 -9.024 1.00 0.00 C ATOM 235 CZ PHE A 17 -2.467 2.221 -8.719 1.00 0.00 C ATOM 0 H PHE A 17 -5.375 3.468 -6.011 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.183 4.980 -3.735 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.947 6.110 -5.961 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.151 5.016 -4.846 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.272 2.490 -5.333 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.293 5.487 -8.232 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.977 0.829 -7.151 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.995 3.828 -10.052 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.338 1.498 -9.511 1.00 0.00 H new ATOM 245 N PRO A 18 -5.240 7.108 -4.707 1.00 0.00 N ATOM 246 CA PRO A 18 -4.214 7.414 -3.682 1.00 0.00 C ATOM 247 C PRO A 18 -4.600 6.777 -2.345 1.00 0.00 C ATOM 248 O PRO A 18 -5.728 6.880 -1.907 1.00 0.00 O ATOM 249 CB PRO A 18 -4.299 8.941 -3.580 1.00 0.00 C ATOM 250 CG PRO A 18 -5.394 9.436 -4.545 1.00 0.00 C ATOM 251 CD PRO A 18 -6.138 8.215 -5.100 1.00 0.00 C ATOM 0 HA PRO A 18 -3.220 7.042 -3.929 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.532 9.240 -2.558 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.339 9.391 -3.833 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.087 10.098 -4.025 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.951 10.012 -5.358 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.132 8.109 -4.665 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.268 8.272 -6.181 1.00 0.00 H new ATOM 259 N PHE A 19 -3.680 6.133 -1.684 1.00 0.00 N ATOM 260 CA PHE A 19 -4.026 5.517 -0.371 1.00 0.00 C ATOM 261 C PHE A 19 -3.337 6.278 0.766 1.00 0.00 C ATOM 262 O PHE A 19 -2.130 6.261 0.910 1.00 0.00 O ATOM 263 CB PHE A 19 -3.567 4.056 -0.460 1.00 0.00 C ATOM 264 CG PHE A 19 -2.101 3.907 -0.113 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.117 4.353 -1.000 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.730 3.288 1.083 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.237 4.178 -0.693 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.376 3.117 1.394 1.00 0.00 C ATOM 269 CZ PHE A 19 0.608 3.561 0.505 1.00 0.00 C ATOM 0 H PHE A 19 -2.715 6.007 -1.990 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.094 5.563 -0.157 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.165 3.445 0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.742 3.680 -1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.402 4.834 -1.924 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.489 2.941 1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.995 4.520 -1.382 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.091 2.642 2.321 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.653 3.427 0.744 1.00 0.00 H new ATOM 279 N LEU A 20 -4.113 6.969 1.563 1.00 0.00 N ATOM 280 CA LEU A 20 -3.538 7.764 2.687 1.00 0.00 C ATOM 281 C LEU A 20 -2.725 6.873 3.621 1.00 0.00 C ATOM 282 O LEU A 20 -3.262 6.084 4.366 1.00 0.00 O ATOM 283 CB LEU A 20 -4.752 8.341 3.422 1.00 0.00 C ATOM 284 CG LEU A 20 -4.310 9.403 4.442 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.158 10.240 3.881 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.493 10.322 4.750 1.00 0.00 C ATOM 0 H LEU A 20 -5.129 7.016 1.481 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.861 8.541 2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.443 8.783 2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.290 7.541 3.931 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.972 8.902 5.349 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.859 10.986 4.617 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.312 9.591 3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.482 10.740 2.968 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.188 11.078 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.824 10.809 3.833 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.312 9.734 5.164 1.00 0.00 H new ATOM 298 N TYR A 21 -1.433 7.003 3.594 1.00 0.00 N ATOM 299 CA TYR A 21 -0.582 6.171 4.486 1.00 0.00 C ATOM 300 C TYR A 21 0.127 7.066 5.507 1.00 0.00 C ATOM 301 O TYR A 21 0.872 7.957 5.150 1.00 0.00 O ATOM 302 CB TYR A 21 0.428 5.513 3.553 1.00 0.00 C ATOM 303 CG TYR A 21 1.557 4.937 4.374 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.274 4.188 5.522 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.886 5.162 3.995 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.318 3.662 6.290 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.930 4.637 4.765 1.00 0.00 C ATOM 308 CZ TYR A 21 3.646 3.887 5.913 1.00 0.00 C ATOM 309 OH TYR A 21 4.676 3.370 6.672 1.00 0.00 O ATOM 0 H TYR A 21 -0.926 7.651 2.991 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.154 5.434 5.050 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.054 4.727 2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.815 6.243 2.842 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.249 4.016 5.815 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.105 5.740 3.109 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.099 3.082 7.174 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.955 4.810 4.474 1.00 0.00 H new ATOM 0 HH TYR A 21 5.535 3.618 6.270 1.00 0.00 H new ATOM 319 N ASN A 22 -0.103 6.845 6.772 1.00 0.00 N ATOM 320 CA ASN A 22 0.558 7.694 7.801 1.00 0.00 C ATOM 321 C ASN A 22 0.160 9.156 7.590 1.00 0.00 C ATOM 322 O ASN A 22 0.948 10.061 7.777 1.00 0.00 O ATOM 323 CB ASN A 22 2.059 7.505 7.571 1.00 0.00 C ATOM 324 CG ASN A 22 2.664 6.748 8.755 1.00 0.00 C ATOM 325 OD1 ASN A 22 3.227 7.416 9.724 1.00 0.00 O flip ATOM 326 ND2 ASN A 22 2.625 5.534 8.798 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.717 6.117 7.136 1.00 0.00 H new ATOM 0 HA ASN A 22 0.271 7.422 8.817 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.230 6.953 6.647 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.545 8.474 7.458 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.185 5.011 8.041 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.032 5.038 9.591 1.00 0.00 H new ATOM 333 N ASN A 23 -1.063 9.386 7.197 1.00 0.00 N ATOM 334 CA ASN A 23 -1.530 10.784 6.965 1.00 0.00 C ATOM 335 C ASN A 23 -0.872 11.365 5.709 1.00 0.00 C ATOM 336 O ASN A 23 -0.646 12.555 5.611 1.00 0.00 O ATOM 337 CB ASN A 23 -1.102 11.566 8.209 1.00 0.00 C ATOM 338 CG ASN A 23 -2.167 12.608 8.552 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.351 13.567 7.828 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.883 12.459 9.633 1.00 0.00 N ATOM 0 H ASN A 23 -1.762 8.663 7.026 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.608 10.833 6.808 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.962 10.885 9.048 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.144 12.055 8.032 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.597 13.147 9.871 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.728 11.654 10.240 1.00 0.00 H new ATOM 347 N HIS A 24 -0.565 10.537 4.747 1.00 0.00 N ATOM 348 CA HIS A 24 0.075 11.047 3.498 1.00 0.00 C ATOM 349 C HIS A 24 -0.492 10.315 2.278 1.00 0.00 C ATOM 350 O HIS A 24 -0.083 9.217 1.958 1.00 0.00 O ATOM 351 CB HIS A 24 1.564 10.736 3.659 1.00 0.00 C ATOM 352 CG HIS A 24 2.253 11.887 4.336 1.00 0.00 C ATOM 353 ND1 HIS A 24 2.150 13.188 3.869 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.061 11.948 5.443 1.00 0.00 C ATOM 355 CE1 HIS A 24 2.879 13.970 4.686 1.00 0.00 C ATOM 356 NE2 HIS A 24 3.456 13.265 5.663 1.00 0.00 N ATOM 0 H HIS A 24 -0.729 9.531 4.771 1.00 0.00 H new ATOM 0 HA HIS A 24 -0.107 12.111 3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.694 9.826 4.245 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.014 10.553 2.683 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.347 11.103 6.051 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.985 15.038 4.566 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.056 13.616 6.409 1.00 0.00 H new ATOM 364 N ASN A 25 -1.431 10.911 1.596 1.00 0.00 N ATOM 365 CA ASN A 25 -2.022 10.239 0.402 1.00 0.00 C ATOM 366 C ASN A 25 -0.937 9.899 -0.620 1.00 0.00 C ATOM 367 O ASN A 25 -0.465 10.749 -1.349 1.00 0.00 O ATOM 368 CB ASN A 25 -3.004 11.256 -0.182 1.00 0.00 C ATOM 369 CG ASN A 25 -4.210 11.401 0.745 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.709 10.431 1.286 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.680 12.609 0.930 1.00 0.00 N ATOM 0 H ASN A 25 -1.814 11.831 1.812 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.510 9.300 0.665 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.512 12.220 -0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.330 10.934 -1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.484 12.755 1.540 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.242 13.404 0.464 1.00 0.00 H new ATOM 377 N TYR A 26 -0.546 8.655 -0.688 1.00 0.00 N ATOM 378 CA TYR A 26 0.499 8.254 -1.673 1.00 0.00 C ATOM 379 C TYR A 26 -0.162 7.603 -2.889 1.00 0.00 C ATOM 380 O TYR A 26 -0.911 6.659 -2.764 1.00 0.00 O ATOM 381 CB TYR A 26 1.374 7.237 -0.940 1.00 0.00 C ATOM 382 CG TYR A 26 2.404 7.960 -0.106 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.503 8.570 -0.721 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.260 8.015 1.283 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.459 9.236 0.056 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.213 8.679 2.061 1.00 0.00 C ATOM 387 CZ TYR A 26 4.314 9.290 1.447 1.00 0.00 C ATOM 388 OH TYR A 26 5.257 9.945 2.213 1.00 0.00 O ATOM 0 H TYR A 26 -0.905 7.899 -0.104 1.00 0.00 H new ATOM 0 HA TYR A 26 1.079 9.105 -2.030 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.756 6.603 -0.304 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.868 6.583 -1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.614 8.527 -1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.411 7.544 1.756 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.307 9.707 -0.418 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.101 8.721 3.134 1.00 0.00 H new ATOM 0 HH TYR A 26 5.006 9.890 3.159 1.00 0.00 H new ATOM 398 N THR A 27 0.105 8.095 -4.064 1.00 0.00 N ATOM 399 CA THR A 27 -0.520 7.486 -5.273 1.00 0.00 C ATOM 400 C THR A 27 0.444 6.477 -5.907 1.00 0.00 C ATOM 401 O THR A 27 0.551 6.378 -7.113 1.00 0.00 O ATOM 402 CB THR A 27 -0.785 8.658 -6.221 1.00 0.00 C ATOM 403 OG1 THR A 27 0.194 9.668 -6.013 1.00 0.00 O ATOM 404 CG2 THR A 27 -2.176 9.233 -5.950 1.00 0.00 C ATOM 0 H THR A 27 0.724 8.886 -4.242 1.00 0.00 H new ATOM 0 HA THR A 27 -1.437 6.945 -5.040 1.00 0.00 H new ATOM 0 HB THR A 27 -0.733 8.308 -7.252 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.025 10.418 -6.621 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.363 10.067 -6.626 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.927 8.460 -6.112 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.231 9.582 -4.919 1.00 0.00 H new ATOM 412 N ASP A 28 1.145 5.732 -5.096 1.00 0.00 N ATOM 413 CA ASP A 28 2.107 4.726 -5.637 1.00 0.00 C ATOM 414 C ASP A 28 2.603 3.821 -4.505 1.00 0.00 C ATOM 415 O ASP A 28 2.186 3.949 -3.370 1.00 0.00 O ATOM 416 CB ASP A 28 3.261 5.550 -6.208 1.00 0.00 C ATOM 417 CG ASP A 28 4.057 6.174 -5.059 1.00 0.00 C ATOM 418 OD1 ASP A 28 3.494 6.990 -4.348 1.00 0.00 O ATOM 419 OD2 ASP A 28 5.217 5.826 -4.910 1.00 0.00 O ATOM 0 H ASP A 28 1.094 5.776 -4.078 1.00 0.00 H new ATOM 0 HA ASP A 28 1.656 4.081 -6.392 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.910 4.917 -6.813 1.00 0.00 H new ATOM 0 HB3 ASP A 28 2.875 6.330 -6.864 1.00 0.00 H new ATOM 424 N CYS A 29 3.492 2.911 -4.799 1.00 0.00 N ATOM 425 CA CYS A 29 4.011 2.007 -3.730 1.00 0.00 C ATOM 426 C CYS A 29 5.089 2.729 -2.920 1.00 0.00 C ATOM 427 O CYS A 29 5.868 3.495 -3.453 1.00 0.00 O ATOM 428 CB CYS A 29 4.622 0.798 -4.452 1.00 0.00 C ATOM 429 SG CYS A 29 3.584 0.322 -5.861 1.00 0.00 S ATOM 0 H CYS A 29 3.881 2.754 -5.729 1.00 0.00 H new ATOM 0 HA CYS A 29 3.221 1.704 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.627 1.041 -4.797 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.716 -0.039 -3.760 1.00 0.00 H new ATOM 434 N THR A 30 5.148 2.485 -1.642 1.00 0.00 N ATOM 435 CA THR A 30 6.186 3.154 -0.810 1.00 0.00 C ATOM 436 C THR A 30 6.893 2.130 0.079 1.00 0.00 C ATOM 437 O THR A 30 6.286 1.211 0.589 1.00 0.00 O ATOM 438 CB THR A 30 5.419 4.165 0.042 1.00 0.00 C ATOM 439 OG1 THR A 30 6.315 4.794 0.950 1.00 0.00 O ATOM 440 CG2 THR A 30 4.318 3.444 0.824 1.00 0.00 C ATOM 0 H THR A 30 4.525 1.854 -1.138 1.00 0.00 H new ATOM 0 HA THR A 30 6.956 3.632 -1.416 1.00 0.00 H new ATOM 0 HB THR A 30 4.969 4.918 -0.604 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.876 4.904 1.819 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.771 4.165 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.632 2.963 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.766 2.690 1.471 1.00 0.00 H new ATOM 448 N SER A 31 8.176 2.285 0.265 1.00 0.00 N ATOM 449 CA SER A 31 8.927 1.325 1.121 1.00 0.00 C ATOM 450 C SER A 31 9.235 1.970 2.476 1.00 0.00 C ATOM 451 O SER A 31 10.253 1.708 3.084 1.00 0.00 O ATOM 452 CB SER A 31 10.219 1.037 0.357 1.00 0.00 C ATOM 453 OG SER A 31 11.039 2.196 0.359 1.00 0.00 O ATOM 0 H SER A 31 8.736 3.036 -0.139 1.00 0.00 H new ATOM 0 HA SER A 31 8.363 0.413 1.319 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.748 0.203 0.818 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.990 0.742 -0.667 1.00 0.00 H new ATOM 0 HG SER A 31 11.868 2.011 -0.129 1.00 0.00 H new ATOM 459 N GLU A 32 8.361 2.815 2.947 1.00 0.00 N ATOM 460 CA GLU A 32 8.596 3.482 4.258 1.00 0.00 C ATOM 461 C GLU A 32 8.494 2.466 5.394 1.00 0.00 C ATOM 462 O GLU A 32 8.772 2.766 6.538 1.00 0.00 O ATOM 463 CB GLU A 32 7.483 4.519 4.373 1.00 0.00 C ATOM 464 CG GLU A 32 7.906 5.807 3.663 1.00 0.00 C ATOM 465 CD GLU A 32 7.224 7.002 4.333 1.00 0.00 C ATOM 466 OE1 GLU A 32 6.240 6.786 5.022 1.00 0.00 O ATOM 467 OE2 GLU A 32 7.696 8.111 4.144 1.00 0.00 O ATOM 0 H GLU A 32 7.492 3.073 2.479 1.00 0.00 H new ATOM 0 HA GLU A 32 9.587 3.932 4.321 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.565 4.133 3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.270 4.723 5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.989 5.921 3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.632 5.761 2.609 1.00 0.00 H new ATOM 474 N GLY A 33 8.089 1.269 5.086 1.00 0.00 N ATOM 475 CA GLY A 33 7.958 0.231 6.146 1.00 0.00 C ATOM 476 C GLY A 33 8.703 -1.040 5.728 1.00 0.00 C ATOM 477 O GLY A 33 8.486 -2.103 6.276 1.00 0.00 O ATOM 0 H GLY A 33 7.842 0.962 4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.362 0.607 7.086 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.906 0.006 6.318 1.00 0.00 H new ATOM 555 N MET A 38 11.306 -4.706 -0.862 1.00 0.00 N ATOM 556 CA MET A 38 10.828 -3.922 -2.036 1.00 0.00 C ATOM 557 C MET A 38 9.852 -2.834 -1.578 1.00 0.00 C ATOM 558 O MET A 38 10.047 -2.209 -0.555 1.00 0.00 O ATOM 559 CB MET A 38 10.127 -4.941 -2.935 1.00 0.00 C ATOM 560 CG MET A 38 8.958 -5.572 -2.176 1.00 0.00 C ATOM 561 SD MET A 38 8.328 -6.987 -3.113 1.00 0.00 S ATOM 562 CE MET A 38 7.829 -6.073 -4.593 1.00 0.00 C ATOM 0 HA MET A 38 11.640 -3.417 -2.559 1.00 0.00 H new ATOM 0 HB2 MET A 38 9.766 -4.455 -3.841 1.00 0.00 H new ATOM 0 HB3 MET A 38 10.831 -5.713 -3.246 1.00 0.00 H new ATOM 0 HG2 MET A 38 9.283 -5.893 -1.186 1.00 0.00 H new ATOM 0 HG3 MET A 38 8.166 -4.837 -2.029 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.948 -6.543 -5.031 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.595 -5.043 -4.323 1.00 0.00 H new ATOM 0 HE3 MET A 38 8.643 -6.082 -5.318 1.00 0.00 H new ATOM 572 N LYS A 39 8.804 -2.599 -2.322 1.00 0.00 N ATOM 573 CA LYS A 39 7.831 -1.550 -1.916 1.00 0.00 C ATOM 574 C LYS A 39 6.426 -2.145 -1.779 1.00 0.00 C ATOM 575 O LYS A 39 6.038 -3.032 -2.515 1.00 0.00 O ATOM 576 CB LYS A 39 7.874 -0.515 -3.038 1.00 0.00 C ATOM 577 CG LYS A 39 7.653 0.869 -2.442 1.00 0.00 C ATOM 578 CD LYS A 39 8.298 1.934 -3.336 1.00 0.00 C ATOM 579 CE LYS A 39 7.851 1.742 -4.789 1.00 0.00 C ATOM 580 NZ LYS A 39 8.989 2.253 -5.604 1.00 0.00 N ATOM 0 H LYS A 39 8.582 -3.087 -3.190 1.00 0.00 H new ATOM 0 HA LYS A 39 8.078 -1.112 -0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.835 -0.555 -3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.107 -0.732 -3.781 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.585 1.065 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.081 0.915 -1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.018 2.929 -2.990 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.384 1.867 -3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.648 0.693 -5.006 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.935 2.294 -4.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.763 2.157 -6.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.154 3.255 -5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.845 1.704 -5.387 1.00 0.00 H new ATOM 594 N TRP A 40 5.660 -1.656 -0.842 1.00 0.00 N ATOM 595 CA TRP A 40 4.278 -2.183 -0.656 1.00 0.00 C ATOM 596 C TRP A 40 3.262 -1.103 -1.023 1.00 0.00 C ATOM 597 O TRP A 40 3.616 -0.009 -1.408 1.00 0.00 O ATOM 598 CB TRP A 40 4.174 -2.534 0.830 1.00 0.00 C ATOM 599 CG TRP A 40 4.340 -1.296 1.649 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.526 -0.763 2.016 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.311 -0.429 2.209 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.296 0.377 2.755 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.946 0.626 2.903 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.902 -0.450 2.181 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.217 1.623 3.546 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.164 0.552 2.829 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.820 1.588 3.508 1.00 0.00 C ATOM 0 H TRP A 40 5.932 -0.914 -0.197 1.00 0.00 H new ATOM 0 HA TRP A 40 4.076 -3.049 -1.287 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.208 -2.994 1.039 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.939 -3.264 1.096 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.498 -1.165 1.770 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.033 0.965 3.145 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.387 -1.242 1.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.727 2.418 4.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.085 0.525 2.804 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.247 2.359 4.002 1.00 0.00 H new ATOM 618 N CYS A 41 2.001 -1.401 -0.907 1.00 0.00 N ATOM 619 CA CYS A 41 0.964 -0.384 -1.249 1.00 0.00 C ATOM 620 C CYS A 41 -0.308 -0.637 -0.438 1.00 0.00 C ATOM 621 O CYS A 41 -0.740 -1.761 -0.277 1.00 0.00 O ATOM 622 CB CYS A 41 0.702 -0.573 -2.745 1.00 0.00 C ATOM 623 SG CYS A 41 -0.824 0.283 -3.210 1.00 0.00 S ATOM 0 H CYS A 41 1.641 -2.302 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 41 1.286 0.632 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.540 -0.183 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.621 -1.635 -2.979 1.00 0.00 H new ATOM 628 N GLY A 42 -0.908 0.399 0.079 1.00 0.00 N ATOM 629 CA GLY A 42 -2.145 0.214 0.886 1.00 0.00 C ATOM 630 C GLY A 42 -3.323 -0.117 -0.029 1.00 0.00 C ATOM 631 O GLY A 42 -3.415 0.362 -1.142 1.00 0.00 O ATOM 0 H GLY A 42 -0.595 1.365 -0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.000 -0.588 1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.358 1.120 1.453 1.00 0.00 H new ATOM 635 N THR A 43 -4.226 -0.933 0.438 1.00 0.00 N ATOM 636 CA THR A 43 -5.405 -1.298 -0.399 1.00 0.00 C ATOM 637 C THR A 43 -6.639 -0.507 0.050 1.00 0.00 C ATOM 638 O THR A 43 -7.672 -0.536 -0.589 1.00 0.00 O ATOM 639 CB THR A 43 -5.610 -2.795 -0.164 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.133 -3.001 1.144 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.272 -3.523 -0.314 1.00 0.00 C ATOM 0 H THR A 43 -4.200 -1.363 1.362 1.00 0.00 H new ATOM 0 HA THR A 43 -5.250 -1.070 -1.453 1.00 0.00 H new ATOM 0 HB THR A 43 -6.314 -3.189 -0.897 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.267 -3.960 1.296 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.418 -4.590 -0.147 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.882 -3.363 -1.319 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.563 -3.135 0.417 1.00 0.00 H new ATOM 649 N THR A 44 -6.539 0.203 1.142 1.00 0.00 N ATOM 650 CA THR A 44 -7.706 0.995 1.627 1.00 0.00 C ATOM 651 C THR A 44 -7.534 2.475 1.258 1.00 0.00 C ATOM 652 O THR A 44 -6.560 2.859 0.643 1.00 0.00 O ATOM 653 CB THR A 44 -7.706 0.816 3.147 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.447 0.312 3.570 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.809 -0.165 3.548 1.00 0.00 C ATOM 0 H THR A 44 -5.700 0.269 1.719 1.00 0.00 H new ATOM 0 HA THR A 44 -8.643 0.664 1.179 1.00 0.00 H new ATOM 0 HB THR A 44 -7.887 1.780 3.622 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.181 0.754 4.403 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.808 -0.291 4.631 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.776 0.225 3.229 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.631 -1.128 3.070 1.00 0.00 H new ATOM 663 N GLN A 45 -8.472 3.305 1.629 1.00 0.00 N ATOM 664 CA GLN A 45 -8.357 4.756 1.297 1.00 0.00 C ATOM 665 C GLN A 45 -7.999 5.560 2.551 1.00 0.00 C ATOM 666 O GLN A 45 -7.905 6.771 2.519 1.00 0.00 O ATOM 667 CB GLN A 45 -9.739 5.156 0.776 1.00 0.00 C ATOM 668 CG GLN A 45 -9.622 5.601 -0.683 1.00 0.00 C ATOM 669 CD GLN A 45 -10.993 6.043 -1.196 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.537 7.029 -0.741 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.582 5.349 -2.133 1.00 0.00 N ATOM 0 H GLN A 45 -9.311 3.043 2.146 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.575 4.951 0.563 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.428 4.315 0.857 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.149 5.964 1.382 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.909 6.421 -0.767 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.240 4.783 -1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.127 4.521 -2.517 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.497 5.636 -2.481 1.00 0.00 H new ATOM 680 N ASN A 46 -7.792 4.893 3.653 1.00 0.00 N ATOM 681 CA ASN A 46 -7.431 5.611 4.909 1.00 0.00 C ATOM 682 C ASN A 46 -6.573 4.701 5.791 1.00 0.00 C ATOM 683 O ASN A 46 -7.036 4.136 6.761 1.00 0.00 O ATOM 684 CB ASN A 46 -8.764 5.922 5.589 1.00 0.00 C ATOM 685 CG ASN A 46 -8.791 7.393 6.010 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.205 8.234 5.358 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.449 7.741 7.081 1.00 0.00 N ATOM 0 H ASN A 46 -7.857 3.879 3.738 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.856 6.518 4.723 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.589 5.712 4.908 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.898 5.281 6.460 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.471 8.719 7.371 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.941 7.035 7.629 1.00 0.00 H new ATOM 694 N TYR A 47 -5.327 4.546 5.445 1.00 0.00 N ATOM 695 CA TYR A 47 -4.421 3.664 6.235 1.00 0.00 C ATOM 696 C TYR A 47 -4.386 4.072 7.714 1.00 0.00 C ATOM 697 O TYR A 47 -4.419 3.238 8.595 1.00 0.00 O ATOM 698 CB TYR A 47 -3.048 3.860 5.601 1.00 0.00 C ATOM 699 CG TYR A 47 -2.163 2.697 5.965 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.864 2.445 7.306 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.655 1.867 4.963 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.052 1.361 7.649 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.844 0.778 5.302 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.540 0.525 6.647 1.00 0.00 C ATOM 705 OH TYR A 47 0.259 -0.547 6.984 1.00 0.00 O ATOM 0 H TYR A 47 -4.892 4.997 4.640 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.753 2.626 6.216 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.142 3.936 4.518 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.604 4.793 5.948 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.261 3.088 8.078 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.888 2.066 3.927 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.819 1.167 8.686 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.453 0.133 4.529 1.00 0.00 H new ATOM 0 HH TYR A 47 0.006 -0.878 7.871 1.00 0.00 H new ATOM 715 N ASP A 48 -4.306 5.343 7.996 1.00 0.00 N ATOM 716 CA ASP A 48 -4.257 5.778 9.422 1.00 0.00 C ATOM 717 C ASP A 48 -5.476 5.245 10.179 1.00 0.00 C ATOM 718 O ASP A 48 -5.442 5.057 11.378 1.00 0.00 O ATOM 719 CB ASP A 48 -4.280 7.305 9.374 1.00 0.00 C ATOM 720 CG ASP A 48 -2.987 7.852 9.983 1.00 0.00 C ATOM 721 OD1 ASP A 48 -1.956 7.726 9.345 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.052 8.387 11.077 1.00 0.00 O ATOM 0 H ASP A 48 -4.273 6.095 7.307 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.374 5.402 9.938 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.382 7.646 8.344 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.142 7.684 9.923 1.00 0.00 H new ATOM 727 N ALA A 49 -6.550 4.999 9.483 1.00 0.00 N ATOM 728 CA ALA A 49 -7.775 4.476 10.157 1.00 0.00 C ATOM 729 C ALA A 49 -8.096 3.065 9.654 1.00 0.00 C ATOM 730 O ALA A 49 -9.073 2.461 10.050 1.00 0.00 O ATOM 731 CB ALA A 49 -8.886 5.451 9.769 1.00 0.00 C ATOM 0 H ALA A 49 -6.635 5.137 8.476 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.654 4.406 11.238 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.824 5.135 10.227 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.631 6.451 10.118 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.997 5.463 8.685 1.00 0.00 H new ATOM 737 N ASP A 50 -7.282 2.537 8.781 1.00 0.00 N ATOM 738 CA ASP A 50 -7.539 1.167 8.252 1.00 0.00 C ATOM 739 C ASP A 50 -6.359 0.245 8.574 1.00 0.00 C ATOM 740 O ASP A 50 -6.519 -0.801 9.171 1.00 0.00 O ATOM 741 CB ASP A 50 -7.675 1.347 6.740 1.00 0.00 C ATOM 742 CG ASP A 50 -9.086 1.836 6.409 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.988 1.016 6.392 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.240 3.025 6.177 1.00 0.00 O ATOM 0 H ASP A 50 -6.449 2.995 8.411 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.427 0.715 8.693 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.937 2.064 6.381 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.477 0.403 6.232 1.00 0.00 H new ATOM 749 N GLN A 51 -5.174 0.629 8.177 1.00 0.00 N ATOM 750 CA GLN A 51 -3.970 -0.214 8.448 1.00 0.00 C ATOM 751 C GLN A 51 -3.977 -1.448 7.542 1.00 0.00 C ATOM 752 O GLN A 51 -3.571 -2.523 7.936 1.00 0.00 O ATOM 753 CB GLN A 51 -4.074 -0.625 9.918 1.00 0.00 C ATOM 754 CG GLN A 51 -2.770 -0.275 10.638 1.00 0.00 C ATOM 755 CD GLN A 51 -2.967 -0.418 12.149 1.00 0.00 C ATOM 756 OE1 GLN A 51 -4.083 -0.486 12.624 1.00 0.00 O ATOM 757 NE2 GLN A 51 -1.921 -0.465 12.928 1.00 0.00 N ATOM 0 H GLN A 51 -4.987 1.496 7.673 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.043 0.325 8.250 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.912 -0.114 10.391 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.269 -1.695 9.995 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.968 -0.932 10.301 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.470 0.744 10.394 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.984 -0.408 12.528 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.040 -0.559 13.937 1.00 0.00 H new ATOM 766 N LYS A 52 -4.430 -1.297 6.329 1.00 0.00 N ATOM 767 CA LYS A 52 -4.459 -2.454 5.392 1.00 0.00 C ATOM 768 C LYS A 52 -3.438 -2.242 4.274 1.00 0.00 C ATOM 769 O LYS A 52 -3.530 -1.301 3.511 1.00 0.00 O ATOM 770 CB LYS A 52 -5.875 -2.466 4.821 1.00 0.00 C ATOM 771 CG LYS A 52 -6.614 -3.708 5.318 1.00 0.00 C ATOM 772 CD LYS A 52 -6.782 -3.629 6.836 1.00 0.00 C ATOM 773 CE LYS A 52 -8.238 -3.301 7.169 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.517 -4.041 8.433 1.00 0.00 N ATOM 0 H LYS A 52 -4.782 -0.420 5.945 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.210 -3.394 5.885 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.409 -1.566 5.125 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.839 -2.462 3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.589 -3.781 4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.058 -4.606 5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.497 -4.576 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.122 -2.865 7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.382 -2.228 7.299 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.908 -3.618 6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.499 -3.867 8.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.378 -5.060 8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.869 -3.713 9.177 1.00 0.00 H new ATOM 788 N PHE A 53 -2.463 -3.102 4.167 1.00 0.00 N ATOM 789 CA PHE A 53 -1.449 -2.925 3.092 1.00 0.00 C ATOM 790 C PHE A 53 -1.254 -4.218 2.301 1.00 0.00 C ATOM 791 O PHE A 53 -1.760 -5.267 2.647 1.00 0.00 O ATOM 792 CB PHE A 53 -0.154 -2.540 3.808 1.00 0.00 C ATOM 793 CG PHE A 53 0.370 -3.724 4.580 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.235 -4.097 5.784 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.463 -4.450 4.090 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.251 -5.196 6.502 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.950 -5.549 4.808 1.00 0.00 C ATOM 798 CZ PHE A 53 1.343 -5.922 6.014 1.00 0.00 C ATOM 0 H PHE A 53 -2.326 -3.912 4.771 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.761 -2.165 2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.589 -2.208 3.083 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.335 -1.704 4.484 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.078 -3.537 6.160 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.930 -4.162 3.159 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.217 -5.483 7.432 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.793 -6.109 4.432 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.718 -6.770 6.567 1.00 0.00 H new ATOM 808 N GLY A 54 -0.510 -4.134 1.237 1.00 0.00 N ATOM 809 CA GLY A 54 -0.240 -5.323 0.389 1.00 0.00 C ATOM 810 C GLY A 54 1.130 -5.132 -0.249 1.00 0.00 C ATOM 811 O GLY A 54 1.867 -4.243 0.118 1.00 0.00 O ATOM 0 H GLY A 54 -0.069 -3.273 0.913 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.260 -6.233 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.008 -5.429 -0.377 1.00 0.00 H new ATOM 815 N PHE A 55 1.486 -5.939 -1.198 1.00 0.00 N ATOM 816 CA PHE A 55 2.818 -5.757 -1.838 1.00 0.00 C ATOM 817 C PHE A 55 2.649 -5.086 -3.202 1.00 0.00 C ATOM 818 O PHE A 55 1.557 -4.989 -3.723 1.00 0.00 O ATOM 819 CB PHE A 55 3.391 -7.167 -1.982 1.00 0.00 C ATOM 820 CG PHE A 55 3.563 -7.775 -0.611 1.00 0.00 C ATOM 821 CD1 PHE A 55 2.445 -8.227 0.099 1.00 0.00 C ATOM 822 CD2 PHE A 55 4.841 -7.883 -0.047 1.00 0.00 C ATOM 823 CE1 PHE A 55 2.602 -8.787 1.373 1.00 0.00 C ATOM 824 CE2 PHE A 55 4.999 -8.443 1.227 1.00 0.00 C ATOM 825 CZ PHE A 55 3.879 -8.895 1.937 1.00 0.00 C ATOM 0 H PHE A 55 0.924 -6.710 -1.559 1.00 0.00 H new ATOM 0 HA PHE A 55 3.481 -5.120 -1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.725 -7.783 -2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.349 -7.132 -2.500 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.460 -8.144 -0.336 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.704 -7.534 -0.595 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.738 -9.135 1.920 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.984 -8.526 1.662 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.001 -9.327 2.919 1.00 0.00 H new ATOM 835 N CYS A 56 3.717 -4.606 -3.781 1.00 0.00 N ATOM 836 CA CYS A 56 3.597 -3.929 -5.104 1.00 0.00 C ATOM 837 C CYS A 56 4.514 -4.581 -6.146 1.00 0.00 C ATOM 838 O CYS A 56 5.389 -3.932 -6.683 1.00 0.00 O ATOM 839 CB CYS A 56 4.028 -2.486 -4.843 1.00 0.00 C ATOM 840 SG CYS A 56 2.666 -1.369 -5.250 1.00 0.00 S ATOM 0 H CYS A 56 4.661 -4.653 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 56 2.585 -3.997 -5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.313 -2.363 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.904 -2.242 -5.444 1.00 0.00 H new ATOM 845 N PRO A 57 4.277 -5.842 -6.418 1.00 0.00 N ATOM 846 CA PRO A 57 5.087 -6.568 -7.422 1.00 0.00 C ATOM 847 C PRO A 57 4.951 -5.899 -8.794 1.00 0.00 C ATOM 848 O PRO A 57 4.028 -6.170 -9.537 1.00 0.00 O ATOM 849 CB PRO A 57 4.448 -7.960 -7.429 1.00 0.00 C ATOM 850 CG PRO A 57 3.282 -7.975 -6.421 1.00 0.00 C ATOM 851 CD PRO A 57 3.200 -6.603 -5.740 1.00 0.00 C ATOM 0 HA PRO A 57 6.153 -6.586 -7.198 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.087 -8.205 -8.428 1.00 0.00 H new ATOM 0 HB3 PRO A 57 5.187 -8.716 -7.163 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.345 -8.200 -6.931 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.436 -8.757 -5.677 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.224 -6.138 -5.881 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.368 -6.673 -4.665 1.00 0.00 H new