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 Set 1.1: A 21 TYR OH : rot 180:sc= 0.0347 USER MOD Set 1.2: A 22 ASN : amide:sc= -9.9! C(o=-9.9!,f=-12!) USER MOD Set 2.1: A 10 SER OG : rot -178:sc= -5.53! USER MOD Set 2.2: A 43 THR OG1 : rot 165:sc= 0.162 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -130:sc= -0.0806 USER MOD Single : A 9 ASN : amide:sc= -0.0435 K(o=-0.043,f=-2.2!) USER MOD Single : A 11 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.57) USER MOD Single : A 16 HIS : no HE2:sc= 0.167 K(o=0.17,f=-1.5) USER MOD Single : A 23 ASN : amide:sc= -0.449 K(o=-0.45,f=-3.6!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.554 K(o=-0.55,f=-2.2!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc=0.000758 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -1.66! USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0534 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -4.75! C(o=-4.7!,f=-12!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0849) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.543 -2.889 -9.458 1.00 0.00 N ATOM 39 CA VAL A 3 -0.764 -3.824 -8.597 1.00 0.00 C ATOM 40 C VAL A 3 -1.702 -4.572 -7.645 1.00 0.00 C ATOM 41 O VAL A 3 -2.408 -3.973 -6.855 1.00 0.00 O ATOM 42 CB VAL A 3 0.199 -2.932 -7.814 1.00 0.00 C ATOM 43 CG1 VAL A 3 -0.590 -2.078 -6.818 1.00 0.00 C ATOM 44 CG2 VAL A 3 1.201 -3.806 -7.055 1.00 0.00 C ATOM 0 HA VAL A 3 -0.236 -4.579 -9.179 1.00 0.00 H new ATOM 0 HB VAL A 3 0.734 -2.281 -8.505 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.097 -1.442 -6.260 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.303 -1.455 -7.358 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.126 -2.728 -6.126 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.888 -3.170 -6.496 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.666 -4.457 -6.364 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.764 -4.414 -7.764 1.00 0.00 H new ATOM 54 N GLN A 4 -1.716 -5.875 -7.713 1.00 0.00 N ATOM 55 CA GLN A 4 -2.609 -6.656 -6.813 1.00 0.00 C ATOM 56 C GLN A 4 -1.783 -7.411 -5.769 1.00 0.00 C ATOM 57 O GLN A 4 -0.730 -7.941 -6.063 1.00 0.00 O ATOM 58 CB GLN A 4 -3.338 -7.637 -7.731 1.00 0.00 C ATOM 59 CG GLN A 4 -2.346 -8.680 -8.249 1.00 0.00 C ATOM 60 CD GLN A 4 -2.968 -9.433 -9.427 1.00 0.00 C ATOM 61 OE1 GLN A 4 -3.385 -10.565 -9.287 1.00 0.00 O ATOM 62 NE2 GLN A 4 -3.049 -8.847 -10.590 1.00 0.00 N ATOM 0 H GLN A 4 -1.148 -6.431 -8.352 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.302 -6.017 -6.266 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.148 -8.126 -7.189 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.791 -7.103 -8.566 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.421 -8.195 -8.561 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -2.087 -9.378 -7.453 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.699 -7.896 -10.708 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.463 -9.340 -11.382 1.00 0.00 H new ATOM 71 N THR A 5 -2.251 -7.466 -4.551 1.00 0.00 N ATOM 72 CA THR A 5 -1.483 -8.191 -3.496 1.00 0.00 C ATOM 73 C THR A 5 -2.313 -9.323 -2.897 1.00 0.00 C ATOM 74 O THR A 5 -3.509 -9.416 -3.099 1.00 0.00 O ATOM 75 CB THR A 5 -1.150 -7.158 -2.412 1.00 0.00 C ATOM 76 OG1 THR A 5 -1.089 -7.811 -1.152 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.216 -6.054 -2.357 1.00 0.00 C ATOM 0 H THR A 5 -3.126 -7.043 -4.241 1.00 0.00 H new ATOM 0 HA THR A 5 -0.582 -8.638 -3.916 1.00 0.00 H new ATOM 0 HB THR A 5 -0.190 -6.700 -2.651 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.636 -7.322 -0.503 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.956 -5.335 -1.580 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.264 -5.546 -3.320 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.186 -6.496 -2.131 1.00 0.00 H new ATOM 85 N ARG A 6 -1.676 -10.179 -2.152 1.00 0.00 N ATOM 86 CA ARG A 6 -2.403 -11.315 -1.516 1.00 0.00 C ATOM 87 C ARG A 6 -1.539 -11.945 -0.419 1.00 0.00 C ATOM 88 O ARG A 6 -0.665 -12.745 -0.688 1.00 0.00 O ATOM 89 CB ARG A 6 -2.651 -12.320 -2.640 1.00 0.00 C ATOM 90 CG ARG A 6 -3.079 -13.660 -2.037 1.00 0.00 C ATOM 91 CD ARG A 6 -3.664 -14.553 -3.131 1.00 0.00 C ATOM 92 NE ARG A 6 -2.998 -15.872 -2.942 1.00 0.00 N ATOM 93 CZ ARG A 6 -2.410 -16.457 -3.948 1.00 0.00 C ATOM 94 NH1 ARG A 6 -1.805 -15.742 -4.856 1.00 0.00 N ATOM 95 NH2 ARG A 6 -2.425 -17.759 -4.045 1.00 0.00 N ATOM 0 H ARG A 6 -0.676 -10.142 -1.954 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.334 -10.993 -1.049 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.424 -11.947 -3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.746 -12.448 -3.234 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.224 -14.151 -1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.818 -13.497 -1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.746 -14.639 -3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.463 -14.147 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.002 -16.318 -2.025 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.792 -14.725 -4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.345 -16.200 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.897 -18.318 -3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.965 -18.217 -4.832 1.00 0.00 H new ATOM 109 N GLY A 7 -1.775 -11.592 0.814 1.00 0.00 N ATOM 110 CA GLY A 7 -0.965 -12.174 1.922 1.00 0.00 C ATOM 111 C GLY A 7 -0.883 -11.169 3.072 1.00 0.00 C ATOM 112 O GLY A 7 -0.987 -11.525 4.229 1.00 0.00 O ATOM 0 H GLY A 7 -2.492 -10.927 1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.417 -13.104 2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.036 -12.419 1.566 1.00 0.00 H new ATOM 116 N GLY A 8 -0.699 -9.916 2.763 1.00 0.00 N ATOM 117 CA GLY A 8 -0.612 -8.887 3.836 1.00 0.00 C ATOM 118 C GLY A 8 -1.895 -8.914 4.667 1.00 0.00 C ATOM 119 O GLY A 8 -2.175 -9.867 5.367 1.00 0.00 O ATOM 0 H GLY A 8 -0.605 -9.560 1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.251 -9.081 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.470 -7.899 3.398 1.00 0.00 H new ATOM 123 N ASN A 9 -2.675 -7.873 4.596 1.00 0.00 N ATOM 124 CA ASN A 9 -3.942 -7.837 5.382 1.00 0.00 C ATOM 125 C ASN A 9 -5.150 -7.813 4.444 1.00 0.00 C ATOM 126 O ASN A 9 -6.285 -7.876 4.873 1.00 0.00 O ATOM 127 CB ASN A 9 -3.866 -6.546 6.197 1.00 0.00 C ATOM 128 CG ASN A 9 -3.023 -6.784 7.452 1.00 0.00 C ATOM 129 OD1 ASN A 9 -2.660 -7.905 7.750 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.696 -5.770 8.204 1.00 0.00 N ATOM 0 H ASN A 9 -2.492 -7.045 4.029 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.057 -8.714 6.019 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.427 -5.750 5.596 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.868 -6.220 6.475 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.135 -5.917 9.043 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.001 -4.830 7.953 1.00 0.00 H new ATOM 137 N SER A 10 -4.916 -7.728 3.164 1.00 0.00 N ATOM 138 CA SER A 10 -6.053 -7.706 2.199 1.00 0.00 C ATOM 139 C SER A 10 -6.453 -9.137 1.829 1.00 0.00 C ATOM 140 O SER A 10 -7.408 -9.361 1.114 1.00 0.00 O ATOM 141 CB SER A 10 -5.525 -6.959 0.974 1.00 0.00 C ATOM 142 OG SER A 10 -6.494 -6.015 0.543 1.00 0.00 O ATOM 0 H SER A 10 -3.988 -7.673 2.744 1.00 0.00 H new ATOM 0 HA SER A 10 -6.939 -7.224 2.613 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.591 -6.452 1.218 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.305 -7.663 0.172 1.00 0.00 H new ATOM 0 HG SER A 10 -6.170 -5.557 -0.260 1.00 0.00 H new ATOM 148 N ASN A 11 -5.730 -10.105 2.319 1.00 0.00 N ATOM 149 CA ASN A 11 -6.063 -11.524 2.006 1.00 0.00 C ATOM 150 C ASN A 11 -6.440 -11.677 0.528 1.00 0.00 C ATOM 151 O ASN A 11 -7.345 -12.409 0.182 1.00 0.00 O ATOM 152 CB ASN A 11 -7.255 -11.858 2.902 1.00 0.00 C ATOM 153 CG ASN A 11 -7.166 -13.320 3.343 1.00 0.00 C ATOM 154 OD1 ASN A 11 -6.118 -13.781 3.749 1.00 0.00 O ATOM 155 ND2 ASN A 11 -8.229 -14.076 3.279 1.00 0.00 N ATOM 0 H ASN A 11 -4.920 -9.975 2.925 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.219 -12.190 2.183 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.263 -11.204 3.774 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.187 -11.685 2.365 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.179 -15.052 3.570 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.110 -13.690 2.938 1.00 0.00 H new ATOM 162 N GLY A 12 -5.750 -10.998 -0.348 1.00 0.00 N ATOM 163 CA GLY A 12 -6.069 -11.115 -1.798 1.00 0.00 C ATOM 164 C GLY A 12 -6.958 -9.947 -2.227 1.00 0.00 C ATOM 165 O GLY A 12 -8.131 -10.113 -2.494 1.00 0.00 O ATOM 0 H GLY A 12 -4.980 -10.368 -0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.149 -11.119 -2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.575 -12.060 -1.994 1.00 0.00 H new ATOM 169 N ALA A 13 -6.407 -8.768 -2.301 1.00 0.00 N ATOM 170 CA ALA A 13 -7.221 -7.589 -2.719 1.00 0.00 C ATOM 171 C ALA A 13 -6.320 -6.529 -3.358 1.00 0.00 C ATOM 172 O ALA A 13 -5.340 -6.104 -2.780 1.00 0.00 O ATOM 173 CB ALA A 13 -7.845 -7.057 -1.430 1.00 0.00 C ATOM 0 H ALA A 13 -5.429 -8.568 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.979 -7.851 -3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.460 -6.186 -1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.465 -7.832 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.056 -6.773 -0.734 1.00 0.00 H new ATOM 179 N LEU A 14 -6.643 -6.099 -4.548 1.00 0.00 N ATOM 180 CA LEU A 14 -5.801 -5.067 -5.217 1.00 0.00 C ATOM 181 C LEU A 14 -5.596 -3.871 -4.285 1.00 0.00 C ATOM 182 O LEU A 14 -6.437 -3.563 -3.465 1.00 0.00 O ATOM 183 CB LEU A 14 -6.586 -4.653 -6.461 1.00 0.00 C ATOM 184 CG LEU A 14 -5.608 -4.281 -7.579 1.00 0.00 C ATOM 185 CD1 LEU A 14 -5.955 -5.068 -8.846 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.706 -2.780 -7.866 1.00 0.00 C ATOM 0 H LEU A 14 -7.451 -6.417 -5.084 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.811 -5.445 -5.473 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.232 -5.469 -6.785 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.232 -3.806 -6.231 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.592 -4.525 -7.268 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.258 -4.803 -9.641 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.883 -6.136 -8.642 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.971 -4.826 -9.158 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.010 -2.516 -8.662 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.722 -2.534 -8.176 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.456 -2.220 -6.965 1.00 0.00 H new ATOM 198 N CYS A 15 -4.484 -3.195 -4.401 1.00 0.00 N ATOM 199 CA CYS A 15 -4.239 -2.026 -3.511 1.00 0.00 C ATOM 200 C CYS A 15 -5.176 -0.871 -3.879 1.00 0.00 C ATOM 201 O CYS A 15 -5.968 -0.973 -4.794 1.00 0.00 O ATOM 202 CB CYS A 15 -2.789 -1.625 -3.750 1.00 0.00 C ATOM 203 SG CYS A 15 -2.129 -0.942 -2.214 1.00 0.00 S ATOM 0 H CYS A 15 -3.741 -3.400 -5.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.424 -2.270 -2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.203 -2.489 -4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.726 -0.889 -4.551 1.00 0.00 H new ATOM 208 N HIS A 16 -5.088 0.233 -3.183 1.00 0.00 N ATOM 209 CA HIS A 16 -5.975 1.387 -3.514 1.00 0.00 C ATOM 210 C HIS A 16 -5.147 2.590 -3.960 1.00 0.00 C ATOM 211 O HIS A 16 -3.985 2.723 -3.631 1.00 0.00 O ATOM 212 CB HIS A 16 -6.711 1.729 -2.228 1.00 0.00 C ATOM 213 CG HIS A 16 -7.955 2.506 -2.557 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.993 3.889 -2.487 1.00 0.00 N ATOM 215 CD2 HIS A 16 -9.208 2.115 -2.962 1.00 0.00 C ATOM 216 CE1 HIS A 16 -9.229 4.280 -2.840 1.00 0.00 C ATOM 217 NE2 HIS A 16 -10.011 3.238 -3.139 1.00 0.00 N ATOM 0 H HIS A 16 -4.445 0.385 -2.406 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.658 1.136 -4.326 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.970 0.817 -1.691 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.067 2.314 -1.572 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -7.222 4.500 -2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.522 1.094 -3.119 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.551 5.310 -2.878 1.00 0.00 H new ATOM 225 N PHE A 17 -5.753 3.469 -4.697 1.00 0.00 N ATOM 226 CA PHE A 17 -5.031 4.686 -5.169 1.00 0.00 C ATOM 227 C PHE A 17 -6.014 5.855 -5.340 1.00 0.00 C ATOM 228 O PHE A 17 -6.995 5.726 -6.046 1.00 0.00 O ATOM 229 CB PHE A 17 -4.432 4.291 -6.519 1.00 0.00 C ATOM 230 CG PHE A 17 -3.246 3.384 -6.292 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.133 3.853 -5.586 1.00 0.00 C ATOM 232 CD2 PHE A 17 -3.262 2.074 -6.786 1.00 0.00 C ATOM 233 CE1 PHE A 17 -1.033 3.013 -5.374 1.00 0.00 C ATOM 234 CE2 PHE A 17 -2.163 1.233 -6.574 1.00 0.00 C ATOM 235 CZ PHE A 17 -1.049 1.703 -5.867 1.00 0.00 C ATOM 0 H PHE A 17 -6.725 3.401 -4.998 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.268 5.013 -4.462 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.181 3.784 -7.128 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.124 5.181 -7.068 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.122 4.863 -5.204 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.122 1.712 -7.330 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.173 3.375 -4.831 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.174 0.223 -6.955 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.202 1.054 -5.702 1.00 0.00 H new ATOM 245 N PRO A 18 -5.718 6.973 -4.721 1.00 0.00 N ATOM 246 CA PRO A 18 -4.518 7.118 -3.861 1.00 0.00 C ATOM 247 C PRO A 18 -4.765 6.438 -2.513 1.00 0.00 C ATOM 248 O PRO A 18 -5.883 6.099 -2.180 1.00 0.00 O ATOM 249 CB PRO A 18 -4.435 8.639 -3.678 1.00 0.00 C ATOM 250 CG PRO A 18 -5.615 9.287 -4.429 1.00 0.00 C ATOM 251 CD PRO A 18 -6.568 8.172 -4.877 1.00 0.00 C ATOM 0 HA PRO A 18 -3.613 6.674 -4.276 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.473 8.896 -2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.488 9.016 -4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.135 9.994 -3.783 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.255 9.848 -5.291 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.462 8.124 -4.256 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.901 8.307 -5.906 1.00 0.00 H new ATOM 259 N PHE A 19 -3.745 6.246 -1.724 1.00 0.00 N ATOM 260 CA PHE A 19 -3.963 5.604 -0.399 1.00 0.00 C ATOM 261 C PHE A 19 -3.215 6.379 0.695 1.00 0.00 C ATOM 262 O PHE A 19 -2.002 6.372 0.774 1.00 0.00 O ATOM 263 CB PHE A 19 -3.470 4.158 -0.572 1.00 0.00 C ATOM 264 CG PHE A 19 -2.064 3.972 -0.051 1.00 0.00 C ATOM 265 CD1 PHE A 19 -0.964 4.281 -0.859 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.866 3.453 1.227 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.334 4.065 -0.386 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.570 3.244 1.706 1.00 0.00 C ATOM 269 CZ PHE A 19 0.532 3.547 0.898 1.00 0.00 C ATOM 0 H PHE A 19 -2.781 6.502 -1.936 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.006 5.609 -0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.143 3.480 -0.047 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.504 3.887 -1.627 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.118 4.686 -1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.716 3.212 1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.183 4.298 -1.012 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.419 2.849 2.700 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.534 3.381 1.266 1.00 0.00 H new ATOM 279 N LEU A 20 -3.951 7.071 1.524 1.00 0.00 N ATOM 280 CA LEU A 20 -3.326 7.880 2.612 1.00 0.00 C ATOM 281 C LEU A 20 -2.577 6.989 3.598 1.00 0.00 C ATOM 282 O LEU A 20 -3.166 6.211 4.314 1.00 0.00 O ATOM 283 CB LEU A 20 -4.501 8.565 3.303 1.00 0.00 C ATOM 284 CG LEU A 20 -3.983 9.520 4.377 1.00 0.00 C ATOM 285 CD1 LEU A 20 -2.976 10.490 3.755 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.159 10.306 4.957 1.00 0.00 C ATOM 0 H LEU A 20 -4.970 7.111 1.493 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.595 8.589 2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.096 9.113 2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.156 7.819 3.752 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.494 8.953 5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.606 11.172 4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.141 9.928 3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.462 11.062 2.965 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.796 10.990 5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.643 10.875 4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.877 9.614 5.397 1.00 0.00 H new ATOM 298 N TYR A 21 -1.281 7.111 3.649 1.00 0.00 N ATOM 299 CA TYR A 21 -0.492 6.280 4.598 1.00 0.00 C ATOM 300 C TYR A 21 0.135 7.167 5.677 1.00 0.00 C ATOM 301 O TYR A 21 0.978 7.996 5.396 1.00 0.00 O ATOM 302 CB TYR A 21 0.598 5.634 3.747 1.00 0.00 C ATOM 303 CG TYR A 21 1.618 4.993 4.660 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.191 4.282 5.790 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.985 5.115 4.387 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.131 3.696 6.645 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.925 4.527 5.243 1.00 0.00 C ATOM 308 CZ TYR A 21 3.499 3.817 6.372 1.00 0.00 C ATOM 309 OH TYR A 21 4.425 3.241 7.216 1.00 0.00 O ATOM 0 H TYR A 21 -0.734 7.751 3.074 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.108 5.538 5.107 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.164 4.886 3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.076 6.383 3.115 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.136 4.186 6.001 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.315 5.662 3.517 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.801 3.150 7.516 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.980 4.621 5.032 1.00 0.00 H new ATOM 0 HH TYR A 21 5.328 3.419 6.881 1.00 0.00 H new ATOM 319 N ASN A 22 -0.273 7.007 6.906 1.00 0.00 N ATOM 320 CA ASN A 22 0.304 7.848 7.992 1.00 0.00 C ATOM 321 C ASN A 22 0.117 9.321 7.647 1.00 0.00 C ATOM 322 O ASN A 22 1.007 10.131 7.817 1.00 0.00 O ATOM 323 CB ASN A 22 1.790 7.489 8.029 1.00 0.00 C ATOM 324 CG ASN A 22 1.946 6.000 8.339 1.00 0.00 C ATOM 325 OD1 ASN A 22 0.971 5.289 8.473 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.143 5.494 8.460 1.00 0.00 N ATOM 0 H ASN A 22 -0.978 6.333 7.204 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.174 7.675 8.956 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.256 7.723 7.072 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.300 8.085 8.786 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.259 4.502 8.667 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.963 6.091 8.348 1.00 0.00 H new ATOM 333 N ASN A 23 -1.037 9.669 7.155 1.00 0.00 N ATOM 334 CA ASN A 23 -1.298 11.086 6.785 1.00 0.00 C ATOM 335 C ASN A 23 -0.448 11.474 5.571 1.00 0.00 C ATOM 336 O ASN A 23 -0.009 12.599 5.442 1.00 0.00 O ATOM 337 CB ASN A 23 -0.896 11.910 8.012 1.00 0.00 C ATOM 338 CG ASN A 23 -2.126 12.621 8.579 1.00 0.00 C ATOM 339 OD1 ASN A 23 -3.178 12.619 7.971 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.037 13.230 9.730 1.00 0.00 N ATOM 0 H ASN A 23 -1.815 9.030 6.992 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.340 11.255 6.515 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.457 11.261 8.770 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.135 12.641 7.738 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.851 13.705 10.120 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.153 13.231 10.239 1.00 0.00 H new ATOM 347 N HIS A 24 -0.214 10.549 4.680 1.00 0.00 N ATOM 348 CA HIS A 24 0.605 10.863 3.474 1.00 0.00 C ATOM 349 C HIS A 24 -0.003 10.192 2.240 1.00 0.00 C ATOM 350 O HIS A 24 0.369 9.097 1.867 1.00 0.00 O ATOM 351 CB HIS A 24 1.990 10.292 3.772 1.00 0.00 C ATOM 352 CG HIS A 24 2.977 11.418 3.907 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.433 12.138 2.814 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.603 11.961 5.001 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.295 13.065 3.270 1.00 0.00 C ATOM 356 NE2 HIS A 24 4.434 13.001 4.596 1.00 0.00 N ATOM 0 H HIS A 24 -0.555 9.589 4.735 1.00 0.00 H new ATOM 0 HA HIS A 24 0.647 11.932 3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.963 9.705 4.690 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.297 9.618 2.972 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.471 11.631 6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.811 13.774 2.640 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.023 13.589 5.186 1.00 0.00 H new ATOM 364 N ASN A 25 -0.943 10.841 1.611 1.00 0.00 N ATOM 365 CA ASN A 25 -1.588 10.247 0.406 1.00 0.00 C ATOM 366 C ASN A 25 -0.539 9.830 -0.626 1.00 0.00 C ATOM 367 O ASN A 25 -0.025 10.641 -1.370 1.00 0.00 O ATOM 368 CB ASN A 25 -2.485 11.355 -0.146 1.00 0.00 C ATOM 369 CG ASN A 25 -3.929 11.117 0.306 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.381 9.992 0.398 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.653 12.171 0.584 1.00 0.00 N ATOM 0 H ASN A 25 -1.294 11.760 1.880 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.152 9.346 0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.138 12.327 0.205 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.432 11.372 -1.235 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.621 12.060 0.886 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.249 13.104 0.499 1.00 0.00 H new ATOM 377 N TYR A 26 -0.231 8.563 -0.681 1.00 0.00 N ATOM 378 CA TYR A 26 0.771 8.074 -1.670 1.00 0.00 C ATOM 379 C TYR A 26 0.046 7.427 -2.852 1.00 0.00 C ATOM 380 O TYR A 26 -0.826 6.601 -2.675 1.00 0.00 O ATOM 381 CB TYR A 26 1.594 7.027 -0.921 1.00 0.00 C ATOM 382 CG TYR A 26 2.745 7.693 -0.208 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.767 8.306 -0.943 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.791 7.695 1.190 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.834 8.921 -0.279 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.857 8.310 1.854 1.00 0.00 C ATOM 387 CZ TYR A 26 4.880 8.924 1.121 1.00 0.00 C ATOM 388 OH TYR A 26 5.931 9.530 1.776 1.00 0.00 O ATOM 0 H TYR A 26 -0.632 7.842 -0.081 1.00 0.00 H new ATOM 0 HA TYR A 26 1.396 8.876 -2.062 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.964 6.503 -0.202 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.971 6.280 -1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.732 8.304 -2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.003 7.221 1.757 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.622 9.394 -0.846 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.891 8.311 2.933 1.00 0.00 H new ATOM 0 HH TYR A 26 5.807 9.442 2.744 1.00 0.00 H new ATOM 398 N THR A 27 0.390 7.793 -4.054 1.00 0.00 N ATOM 399 CA THR A 27 -0.296 7.188 -5.230 1.00 0.00 C ATOM 400 C THR A 27 0.516 6.005 -5.767 1.00 0.00 C ATOM 401 O THR A 27 0.330 5.568 -6.886 1.00 0.00 O ATOM 402 CB THR A 27 -0.365 8.310 -6.267 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.407 9.565 -5.603 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.622 8.142 -7.122 1.00 0.00 C ATOM 0 H THR A 27 1.111 8.480 -4.273 1.00 0.00 H new ATOM 0 HA THR A 27 -1.285 6.804 -4.980 1.00 0.00 H new ATOM 0 HB THR A 27 0.516 8.266 -6.908 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.449 10.285 -6.267 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.669 8.942 -7.860 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.589 7.179 -7.632 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.505 8.184 -6.484 1.00 0.00 H new ATOM 412 N ASP A 28 1.416 5.485 -4.978 1.00 0.00 N ATOM 413 CA ASP A 28 2.240 4.332 -5.441 1.00 0.00 C ATOM 414 C ASP A 28 2.680 3.483 -4.245 1.00 0.00 C ATOM 415 O ASP A 28 2.213 3.664 -3.138 1.00 0.00 O ATOM 416 CB ASP A 28 3.456 4.961 -6.123 1.00 0.00 C ATOM 417 CG ASP A 28 3.085 5.375 -7.549 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.554 4.545 -8.266 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.340 6.516 -7.897 1.00 0.00 O ATOM 0 H ASP A 28 1.617 5.809 -4.032 1.00 0.00 H new ATOM 0 HA ASP A 28 1.688 3.675 -6.114 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.795 5.829 -5.558 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.283 4.251 -6.143 1.00 0.00 H new ATOM 424 N CYS A 29 3.575 2.559 -4.459 1.00 0.00 N ATOM 425 CA CYS A 29 4.046 1.701 -3.332 1.00 0.00 C ATOM 426 C CYS A 29 5.211 2.382 -2.616 1.00 0.00 C ATOM 427 O CYS A 29 5.937 3.165 -3.197 1.00 0.00 O ATOM 428 CB CYS A 29 4.519 0.394 -3.977 1.00 0.00 C ATOM 429 SG CYS A 29 3.353 -0.119 -5.264 1.00 0.00 S ATOM 0 H CYS A 29 4.001 2.360 -5.364 1.00 0.00 H new ATOM 0 HA CYS A 29 3.260 1.527 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.511 0.529 -4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.603 -0.385 -3.220 1.00 0.00 H new ATOM 434 N THR A 30 5.406 2.086 -1.361 1.00 0.00 N ATOM 435 CA THR A 30 6.534 2.713 -0.621 1.00 0.00 C ATOM 436 C THR A 30 7.253 1.665 0.226 1.00 0.00 C ATOM 437 O THR A 30 6.647 0.745 0.737 1.00 0.00 O ATOM 438 CB THR A 30 5.883 3.774 0.267 1.00 0.00 C ATOM 439 OG1 THR A 30 6.841 4.262 1.197 1.00 0.00 O ATOM 440 CG2 THR A 30 4.705 3.154 1.021 1.00 0.00 C ATOM 0 H THR A 30 4.834 1.439 -0.818 1.00 0.00 H new ATOM 0 HA THR A 30 7.280 3.146 -1.288 1.00 0.00 H new ATOM 0 HB THR A 30 5.524 4.598 -0.350 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.427 4.944 1.766 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.240 3.910 1.654 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.972 2.779 0.306 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.062 2.331 1.640 1.00 0.00 H new ATOM 448 N SER A 31 8.542 1.792 0.372 1.00 0.00 N ATOM 449 CA SER A 31 9.303 0.798 1.182 1.00 0.00 C ATOM 450 C SER A 31 9.701 1.408 2.532 1.00 0.00 C ATOM 451 O SER A 31 10.731 1.085 3.088 1.00 0.00 O ATOM 452 CB SER A 31 10.547 0.483 0.351 1.00 0.00 C ATOM 453 OG SER A 31 11.079 1.688 -0.182 1.00 0.00 O ATOM 0 H SER A 31 9.103 2.541 -0.034 1.00 0.00 H new ATOM 0 HA SER A 31 8.717 -0.096 1.397 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.294 -0.014 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.293 -0.204 -0.457 1.00 0.00 H new ATOM 0 HG SER A 31 11.877 1.486 -0.713 1.00 0.00 H new ATOM 459 N GLU A 32 8.894 2.289 3.059 1.00 0.00 N ATOM 460 CA GLU A 32 9.232 2.920 4.370 1.00 0.00 C ATOM 461 C GLU A 32 9.059 1.915 5.506 1.00 0.00 C ATOM 462 O GLU A 32 9.573 2.090 6.593 1.00 0.00 O ATOM 463 CB GLU A 32 8.244 4.076 4.519 1.00 0.00 C ATOM 464 CG GLU A 32 8.836 5.335 3.885 1.00 0.00 C ATOM 465 CD GLU A 32 8.252 6.573 4.568 1.00 0.00 C ATOM 466 OE1 GLU A 32 7.042 6.727 4.536 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.024 7.345 5.112 1.00 0.00 O ATOM 0 H GLU A 32 8.017 2.599 2.641 1.00 0.00 H new ATOM 0 HA GLU A 32 10.267 3.260 4.408 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.298 3.824 4.040 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.030 4.252 5.573 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.921 5.329 3.985 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.614 5.357 2.818 1.00 0.00 H new ATOM 474 N GLY A 33 8.345 0.860 5.257 1.00 0.00 N ATOM 475 CA GLY A 33 8.138 -0.170 6.312 1.00 0.00 C ATOM 476 C GLY A 33 8.974 -1.407 5.975 1.00 0.00 C ATOM 477 O GLY A 33 9.053 -2.345 6.745 1.00 0.00 O ATOM 0 H GLY A 33 7.892 0.663 4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.427 0.226 7.286 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.083 -0.435 6.377 1.00 0.00 H new ATOM 555 N MET A 38 11.890 -4.765 -1.599 1.00 0.00 N ATOM 556 CA MET A 38 10.523 -4.727 -2.197 1.00 0.00 C ATOM 557 C MET A 38 9.743 -3.527 -1.653 1.00 0.00 C ATOM 558 O MET A 38 10.189 -2.840 -0.756 1.00 0.00 O ATOM 559 CB MET A 38 9.863 -6.037 -1.762 1.00 0.00 C ATOM 560 CG MET A 38 9.052 -6.608 -2.927 1.00 0.00 C ATOM 561 SD MET A 38 9.999 -7.921 -3.737 1.00 0.00 S ATOM 562 CE MET A 38 10.228 -7.087 -5.327 1.00 0.00 C ATOM 0 HA MET A 38 10.549 -4.625 -3.282 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.622 -6.753 -1.448 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.214 -5.863 -0.904 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.102 -7.001 -2.564 1.00 0.00 H new ATOM 0 HG3 MET A 38 8.818 -5.819 -3.642 1.00 0.00 H new ATOM 0 HE1 MET A 38 10.799 -7.730 -5.996 1.00 0.00 H new ATOM 0 HE2 MET A 38 9.255 -6.875 -5.770 1.00 0.00 H new ATOM 0 HE3 MET A 38 10.768 -6.153 -5.173 1.00 0.00 H new ATOM 572 N LYS A 39 8.581 -3.271 -2.189 1.00 0.00 N ATOM 573 CA LYS A 39 7.770 -2.120 -1.704 1.00 0.00 C ATOM 574 C LYS A 39 6.323 -2.567 -1.475 1.00 0.00 C ATOM 575 O LYS A 39 5.783 -3.357 -2.224 1.00 0.00 O ATOM 576 CB LYS A 39 7.847 -1.081 -2.822 1.00 0.00 C ATOM 577 CG LYS A 39 7.822 0.316 -2.213 1.00 0.00 C ATOM 578 CD LYS A 39 8.438 1.313 -3.195 1.00 0.00 C ATOM 579 CE LYS A 39 9.818 1.739 -2.692 1.00 0.00 C ATOM 580 NZ LYS A 39 10.657 1.841 -3.918 1.00 0.00 N ATOM 0 H LYS A 39 8.158 -3.811 -2.944 1.00 0.00 H new ATOM 0 HA LYS A 39 8.134 -1.719 -0.758 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.759 -1.221 -3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.010 -1.206 -3.509 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.797 0.604 -1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.376 0.325 -1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.523 0.861 -4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.792 2.185 -3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.770 2.692 -2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.227 1.009 -1.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.621 2.129 -3.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.690 0.917 -4.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.247 2.548 -4.561 1.00 0.00 H new ATOM 594 N TRP A 40 5.690 -2.070 -0.449 1.00 0.00 N ATOM 595 CA TRP A 40 4.279 -2.473 -0.182 1.00 0.00 C ATOM 596 C TRP A 40 3.330 -1.348 -0.591 1.00 0.00 C ATOM 597 O TRP A 40 3.743 -0.335 -1.118 1.00 0.00 O ATOM 598 CB TRP A 40 4.204 -2.725 1.330 1.00 0.00 C ATOM 599 CG TRP A 40 4.466 -1.453 2.066 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.693 -0.974 2.370 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.509 -0.493 2.602 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.555 0.221 3.041 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.229 0.561 3.211 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.101 -0.429 2.617 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.582 1.639 3.808 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.447 0.657 3.221 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.187 1.689 3.814 1.00 0.00 C ATOM 0 H TRP A 40 6.086 -1.404 0.215 1.00 0.00 H new ATOM 0 HA TRP A 40 3.989 -3.358 -0.748 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.221 -3.114 1.595 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.934 -3.481 1.619 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.631 -1.451 2.126 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.338 0.785 3.372 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.522 -1.219 2.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.156 2.432 4.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.368 0.697 3.229 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.678 2.522 4.275 1.00 0.00 H new ATOM 618 N CYS A 41 2.060 -1.520 -0.363 1.00 0.00 N ATOM 619 CA CYS A 41 1.084 -0.460 -0.750 1.00 0.00 C ATOM 620 C CYS A 41 -0.222 -0.622 0.039 1.00 0.00 C ATOM 621 O CYS A 41 -0.813 -1.683 0.073 1.00 0.00 O ATOM 622 CB CYS A 41 0.850 -0.691 -2.245 1.00 0.00 C ATOM 623 SG CYS A 41 -0.603 0.235 -2.788 1.00 0.00 S ATOM 0 H CYS A 41 1.653 -2.347 0.074 1.00 0.00 H new ATOM 0 HA CYS A 41 1.448 0.546 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.726 -0.376 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.709 -1.754 -2.440 1.00 0.00 H new ATOM 628 N GLY A 42 -0.675 0.428 0.668 1.00 0.00 N ATOM 629 CA GLY A 42 -1.942 0.348 1.457 1.00 0.00 C ATOM 630 C GLY A 42 -3.117 0.068 0.517 1.00 0.00 C ATOM 631 O GLY A 42 -3.316 0.753 -0.466 1.00 0.00 O ATOM 0 H GLY A 42 -0.222 1.342 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.867 -0.441 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.107 1.282 1.994 1.00 0.00 H new ATOM 635 N THR A 43 -3.892 -0.940 0.810 1.00 0.00 N ATOM 636 CA THR A 43 -5.048 -1.275 -0.077 1.00 0.00 C ATOM 637 C THR A 43 -6.325 -0.551 0.364 1.00 0.00 C ATOM 638 O THR A 43 -7.396 -0.811 -0.147 1.00 0.00 O ATOM 639 CB THR A 43 -5.221 -2.788 0.061 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.807 -3.084 1.322 1.00 0.00 O ATOM 641 CG2 THR A 43 -3.858 -3.472 -0.045 1.00 0.00 C ATOM 0 H THR A 43 -3.777 -1.546 1.622 1.00 0.00 H new ATOM 0 HA THR A 43 -4.865 -0.965 -1.106 1.00 0.00 H new ATOM 0 HB THR A 43 -5.870 -3.153 -0.735 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.137 -4.007 1.321 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.983 -4.550 0.054 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.412 -3.246 -1.013 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.206 -3.108 0.749 1.00 0.00 H new ATOM 649 N THR A 44 -6.235 0.349 1.303 1.00 0.00 N ATOM 650 CA THR A 44 -7.460 1.068 1.756 1.00 0.00 C ATOM 651 C THR A 44 -7.438 2.526 1.284 1.00 0.00 C ATOM 652 O THR A 44 -6.424 3.033 0.847 1.00 0.00 O ATOM 653 CB THR A 44 -7.416 0.991 3.281 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.105 0.644 3.703 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.408 -0.068 3.761 1.00 0.00 C ATOM 0 H THR A 44 -5.371 0.617 1.775 1.00 0.00 H new ATOM 0 HA THR A 44 -8.370 0.627 1.349 1.00 0.00 H new ATOM 0 HB THR A 44 -7.684 1.959 3.704 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.078 0.597 4.681 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.380 -0.126 4.849 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.413 0.202 3.438 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.139 -1.036 3.339 1.00 0.00 H new ATOM 663 N GLN A 45 -8.553 3.202 1.372 1.00 0.00 N ATOM 664 CA GLN A 45 -8.605 4.624 0.933 1.00 0.00 C ATOM 665 C GLN A 45 -8.107 5.538 2.059 1.00 0.00 C ATOM 666 O GLN A 45 -7.997 6.737 1.898 1.00 0.00 O ATOM 667 CB GLN A 45 -10.085 4.883 0.636 1.00 0.00 C ATOM 668 CG GLN A 45 -10.360 6.387 0.663 1.00 0.00 C ATOM 669 CD GLN A 45 -11.757 6.663 0.103 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.897 7.300 -0.922 1.00 0.00 O ATOM 671 NE2 GLN A 45 -12.803 6.210 0.737 1.00 0.00 N ATOM 0 H GLN A 45 -9.432 2.828 1.730 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.975 4.821 0.066 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.347 4.473 -0.339 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.708 4.376 1.373 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -10.286 6.762 1.684 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.610 6.915 0.074 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -12.686 5.675 1.598 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -13.738 6.391 0.372 1.00 0.00 H new ATOM 680 N ASN A 46 -7.805 4.976 3.198 1.00 0.00 N ATOM 681 CA ASN A 46 -7.314 5.802 4.338 1.00 0.00 C ATOM 682 C ASN A 46 -6.564 4.913 5.332 1.00 0.00 C ATOM 683 O ASN A 46 -7.116 4.450 6.310 1.00 0.00 O ATOM 684 CB ASN A 46 -8.572 6.386 4.979 1.00 0.00 C ATOM 685 CG ASN A 46 -8.200 7.634 5.781 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.178 7.607 6.996 1.00 0.00 O ATOM 687 ND2 ASN A 46 -7.902 8.736 5.149 1.00 0.00 N ATOM 0 H ASN A 46 -7.878 3.977 3.389 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.625 6.585 4.021 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.302 6.639 4.210 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.038 5.647 5.631 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.651 9.573 5.675 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.920 8.760 4.129 1.00 0.00 H new ATOM 694 N TYR A 47 -5.312 4.666 5.078 1.00 0.00 N ATOM 695 CA TYR A 47 -4.513 3.803 5.992 1.00 0.00 C ATOM 696 C TYR A 47 -4.662 4.267 7.446 1.00 0.00 C ATOM 697 O TYR A 47 -4.710 3.470 8.360 1.00 0.00 O ATOM 698 CB TYR A 47 -3.071 3.977 5.520 1.00 0.00 C ATOM 699 CG TYR A 47 -2.231 2.843 6.042 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.130 2.626 7.419 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.559 2.004 5.147 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.359 1.569 7.906 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.785 0.944 5.632 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.686 0.724 7.013 1.00 0.00 C ATOM 705 OH TYR A 47 0.077 -0.320 7.493 1.00 0.00 O ATOM 0 H TYR A 47 -4.803 5.027 4.271 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.837 2.763 5.965 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.034 3.999 4.431 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.674 4.929 5.872 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.649 3.277 8.107 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.637 2.174 4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.281 1.402 8.970 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.264 0.296 4.943 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.299 -0.637 8.341 1.00 0.00 H new ATOM 715 N ASP A 48 -4.727 5.546 7.672 1.00 0.00 N ATOM 716 CA ASP A 48 -4.863 6.038 9.073 1.00 0.00 C ATOM 717 C ASP A 48 -6.203 5.588 9.667 1.00 0.00 C ATOM 718 O ASP A 48 -6.306 5.296 10.842 1.00 0.00 O ATOM 719 CB ASP A 48 -4.809 7.562 8.965 1.00 0.00 C ATOM 720 CG ASP A 48 -3.371 8.038 9.177 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.465 7.292 8.844 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.198 9.142 9.670 1.00 0.00 O ATOM 0 H ASP A 48 -4.692 6.270 6.955 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.081 5.647 9.724 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.168 7.881 7.987 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.466 8.013 9.708 1.00 0.00 H new ATOM 727 N ALA A 49 -7.231 5.533 8.863 1.00 0.00 N ATOM 728 CA ALA A 49 -8.565 5.107 9.381 1.00 0.00 C ATOM 729 C ALA A 49 -8.849 3.648 9.009 1.00 0.00 C ATOM 730 O ALA A 49 -9.939 3.149 9.208 1.00 0.00 O ATOM 731 CB ALA A 49 -9.567 6.034 8.694 1.00 0.00 C ATOM 0 H ALA A 49 -7.205 5.764 7.870 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.620 5.170 10.468 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.576 5.786 9.022 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.344 7.068 8.956 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.496 5.910 7.613 1.00 0.00 H new ATOM 737 N ASP A 50 -7.881 2.960 8.470 1.00 0.00 N ATOM 738 CA ASP A 50 -8.105 1.534 8.085 1.00 0.00 C ATOM 739 C ASP A 50 -6.996 0.647 8.659 1.00 0.00 C ATOM 740 O ASP A 50 -7.254 -0.303 9.372 1.00 0.00 O ATOM 741 CB ASP A 50 -8.061 1.524 6.558 1.00 0.00 C ATOM 742 CG ASP A 50 -9.480 1.687 6.009 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.888 2.818 5.804 1.00 0.00 O ATOM 744 OD2 ASP A 50 -10.135 0.678 5.805 1.00 0.00 O ATOM 0 H ASP A 50 -6.946 3.320 8.279 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.049 1.148 8.469 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.424 2.331 6.196 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.626 0.590 6.202 1.00 0.00 H new ATOM 749 N GLN A 51 -5.763 0.952 8.347 1.00 0.00 N ATOM 750 CA GLN A 51 -4.621 0.135 8.863 1.00 0.00 C ATOM 751 C GLN A 51 -4.557 -1.204 8.125 1.00 0.00 C ATOM 752 O GLN A 51 -4.639 -2.260 8.721 1.00 0.00 O ATOM 753 CB GLN A 51 -4.901 -0.077 10.354 1.00 0.00 C ATOM 754 CG GLN A 51 -3.704 0.413 11.172 1.00 0.00 C ATOM 755 CD GLN A 51 -3.174 -0.731 12.039 1.00 0.00 C ATOM 756 OE1 GLN A 51 -3.203 -0.655 13.251 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.687 -1.797 11.464 1.00 0.00 N ATOM 0 H GLN A 51 -5.495 1.737 7.753 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.662 0.630 8.708 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.801 0.464 10.647 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.084 -1.133 10.554 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.919 0.773 10.507 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.999 1.253 11.801 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.662 -1.861 10.446 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.331 -2.566 12.032 1.00 0.00 H new ATOM 766 N LYS A 52 -4.407 -1.166 6.828 1.00 0.00 N ATOM 767 CA LYS A 52 -4.333 -2.430 6.040 1.00 0.00 C ATOM 768 C LYS A 52 -3.371 -2.253 4.863 1.00 0.00 C ATOM 769 O LYS A 52 -3.630 -1.501 3.942 1.00 0.00 O ATOM 770 CB LYS A 52 -5.759 -2.669 5.542 1.00 0.00 C ATOM 771 CG LYS A 52 -5.848 -4.050 4.889 1.00 0.00 C ATOM 772 CD LYS A 52 -7.159 -4.724 5.298 1.00 0.00 C ATOM 773 CE LYS A 52 -8.156 -4.649 4.139 1.00 0.00 C ATOM 774 NZ LYS A 52 -9.067 -3.523 4.491 1.00 0.00 N ATOM 0 H LYS A 52 -4.332 -0.310 6.278 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.965 -3.270 6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.461 -2.602 6.373 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.039 -1.897 4.825 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.798 -3.955 3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.000 -4.664 5.194 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.977 -5.764 5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.572 -4.234 6.179 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.648 -4.466 3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.706 -5.583 4.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.705 -3.330 3.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.628 -3.779 5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.505 -2.673 4.698 1.00 0.00 H new ATOM 788 N PHE A 53 -2.258 -2.934 4.887 1.00 0.00 N ATOM 789 CA PHE A 53 -1.280 -2.792 3.770 1.00 0.00 C ATOM 790 C PHE A 53 -1.151 -4.094 2.981 1.00 0.00 C ATOM 791 O PHE A 53 -1.527 -5.156 3.432 1.00 0.00 O ATOM 792 CB PHE A 53 0.053 -2.448 4.437 1.00 0.00 C ATOM 793 CG PHE A 53 0.556 -3.644 5.213 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.057 -3.913 6.494 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.524 -4.483 4.649 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.527 -5.023 7.209 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.994 -5.591 5.364 1.00 0.00 C ATOM 798 CZ PHE A 53 1.495 -5.860 6.645 1.00 0.00 C ATOM 0 H PHE A 53 -1.984 -3.580 5.628 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.598 -2.027 3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.784 -2.158 3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.072 -1.595 5.104 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.689 -3.266 6.930 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.909 -4.275 3.661 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.141 -5.232 8.196 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.741 -6.238 4.928 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.858 -6.714 7.197 1.00 0.00 H new ATOM 808 N GLY A 54 -0.605 -4.001 1.804 1.00 0.00 N ATOM 809 CA GLY A 54 -0.411 -5.203 0.951 1.00 0.00 C ATOM 810 C GLY A 54 0.974 -5.110 0.327 1.00 0.00 C ATOM 811 O GLY A 54 1.788 -4.308 0.730 1.00 0.00 O ATOM 0 H GLY A 54 -0.279 -3.128 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.502 -6.112 1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.177 -5.250 0.177 1.00 0.00 H new ATOM 815 N PHE A 55 1.255 -5.909 -0.651 1.00 0.00 N ATOM 816 CA PHE A 55 2.597 -5.835 -1.293 1.00 0.00 C ATOM 817 C PHE A 55 2.480 -5.169 -2.666 1.00 0.00 C ATOM 818 O PHE A 55 1.396 -4.929 -3.156 1.00 0.00 O ATOM 819 CB PHE A 55 3.059 -7.285 -1.420 1.00 0.00 C ATOM 820 CG PHE A 55 2.929 -7.967 -0.078 1.00 0.00 C ATOM 821 CD1 PHE A 55 3.760 -7.586 0.983 1.00 0.00 C ATOM 822 CD2 PHE A 55 1.974 -8.974 0.108 1.00 0.00 C ATOM 823 CE1 PHE A 55 3.637 -8.212 2.229 1.00 0.00 C ATOM 824 CE2 PHE A 55 1.851 -9.600 1.355 1.00 0.00 C ATOM 825 CZ PHE A 55 2.683 -9.220 2.414 1.00 0.00 C ATOM 0 H PHE A 55 0.622 -6.609 -1.037 1.00 0.00 H new ATOM 0 HA PHE A 55 3.306 -5.242 -0.716 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.459 -7.806 -2.166 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.094 -7.321 -1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.496 -6.809 0.840 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.333 -9.268 -0.710 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.278 -7.918 3.047 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.114 -10.376 1.499 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.589 -9.705 3.375 1.00 0.00 H new ATOM 835 N CYS A 56 3.586 -4.853 -3.285 1.00 0.00 N ATOM 836 CA CYS A 56 3.518 -4.187 -4.619 1.00 0.00 C ATOM 837 C CYS A 56 4.194 -5.021 -5.717 1.00 0.00 C ATOM 838 O CYS A 56 4.975 -4.494 -6.483 1.00 0.00 O ATOM 839 CB CYS A 56 4.265 -2.869 -4.433 1.00 0.00 C ATOM 840 SG CYS A 56 4.098 -1.869 -5.931 1.00 0.00 S ATOM 0 H CYS A 56 4.526 -5.025 -2.929 1.00 0.00 H new ATOM 0 HA CYS A 56 2.484 -4.054 -4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.864 -2.329 -3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.318 -3.061 -4.226 1.00 0.00 H new ATOM 845 N PRO A 57 3.865 -6.287 -5.786 1.00 0.00 N ATOM 846 CA PRO A 57 4.445 -7.164 -6.832 1.00 0.00 C ATOM 847 C PRO A 57 4.102 -6.621 -8.223 1.00 0.00 C ATOM 848 O PRO A 57 3.127 -7.021 -8.828 1.00 0.00 O ATOM 849 CB PRO A 57 3.739 -8.499 -6.583 1.00 0.00 C ATOM 850 CG PRO A 57 2.767 -8.330 -5.399 1.00 0.00 C ATOM 851 CD PRO A 57 2.916 -6.912 -4.835 1.00 0.00 C ATOM 0 HA PRO A 57 5.532 -7.238 -6.792 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.197 -8.812 -7.475 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.469 -9.278 -6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.741 -8.500 -5.726 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.982 -9.068 -4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.963 -6.384 -4.807 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.307 -6.919 -3.817 1.00 0.00 H new